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 3fei_1_A DATA FIRST_RESID 202 DATA SEQUENCE DLKSLAKRIY EAYLKNFNMN KVKARVILSX XXXXXXPFVI HDMETLCMAE DATA SEQUENCE XXXXXXXXXX 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 0.000 176.329 176.300 0.049 0.000 2.045 202 D CA 0.000 54.025 54.000 0.041 0.000 0.868 202 D CB 0.000 40.823 40.800 0.038 0.000 0.688 203 L N -2.267 118.993 121.223 0.062 0.000 3.209 203 L HA 0.478 4.817 4.340 -0.002 0.000 0.279 203 L C 1.268 178.173 176.870 0.059 0.000 1.301 203 L CA -0.674 54.206 54.840 0.068 0.000 1.004 203 L CB 0.064 42.181 42.059 0.097 0.000 1.402 203 L HN 0.589 nan 8.230 nan 0.000 0.577 204 K N -0.384 120.045 120.400 0.049 0.000 2.305 204 K HA 0.043 4.362 4.320 -0.002 0.000 0.199 204 K C 1.404 178.028 176.600 0.038 0.000 1.047 204 K CA 1.236 57.547 56.287 0.041 0.000 0.976 204 K CB -0.017 32.505 32.500 0.036 0.000 0.765 204 K HN 0.440 nan 8.250 nan 0.000 0.474 205 S N 0.052 115.775 115.700 0.039 0.000 2.540 205 S HA 0.057 4.526 4.470 -0.002 0.000 0.218 205 S C 1.658 176.282 174.600 0.041 0.000 0.977 205 S CA -0.434 57.789 58.200 0.038 0.000 0.918 205 S CB 0.019 63.239 63.200 0.033 0.000 0.806 205 S HN 0.247 nan 8.310 nan 0.000 0.496 206 L N 2.468 123.715 121.223 0.040 0.000 2.027 206 L HA 0.254 4.593 4.340 -0.002 0.000 0.206 206 L C 2.623 179.517 176.870 0.040 0.000 1.074 206 L CA 1.964 56.826 54.840 0.037 0.000 0.745 206 L CB -1.320 40.764 42.059 0.041 0.000 0.898 206 L HN 0.360 nan 8.230 nan 0.000 0.433 207 A N -0.549 122.291 122.820 0.033 0.000 1.877 207 A HA -0.231 4.088 4.320 -0.002 0.000 0.216 207 A C 2.418 180.047 177.584 0.075 0.000 1.186 207 A CA 1.889 53.936 52.037 0.017 0.000 0.620 207 A CB -0.694 18.293 19.000 -0.021 0.000 0.822 207 A HN 0.415 nan 8.150 nan 0.000 0.443 208 K N 0.164 120.616 120.400 0.087 0.000 2.032 208 K HA -0.154 4.165 4.320 -0.002 0.000 0.209 208 K C 2.177 178.846 176.600 0.115 0.000 1.048 208 K CA 1.760 58.119 56.287 0.119 0.000 0.927 208 K CB -0.360 32.191 32.500 0.084 0.000 0.712 208 K HN 0.516 nan 8.250 nan 0.000 0.441 209 R N 0.016 120.562 120.500 0.077 0.000 2.096 209 R HA -0.038 4.301 4.340 -0.002 0.000 0.235 209 R C 2.538 178.887 176.300 0.082 0.000 1.127 209 R CA 1.507 57.641 56.100 0.057 0.000 0.968 209 R CB -0.263 30.051 30.300 0.025 0.000 0.861 209 R HN 0.240 nan 8.270 nan 0.000 0.440 210 I N -0.674 119.963 120.570 0.113 0.000 2.286 210 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 210 I C 2.223 178.586 176.117 0.411 0.000 1.104 210 I CA 0.903 62.316 61.300 0.188 0.000 1.397 210 I CB -0.234 37.859 38.000 0.155 0.000 1.072 210 I HN 0.134 nan 8.210 nan 0.000 0.417 211 Y N 1.750 122.139 120.300 0.148 0.000 2.200 211 Y HA -0.265 4.284 4.550 -0.002 0.000 0.290 211 Y C 2.508 178.533 175.900 0.209 0.000 1.137 211 Y CA 1.799 59.980 58.100 0.135 0.000 1.163 211 Y CB -0.493 37.979 38.460 0.019 0.000 0.988 211 Y HN 0.249 nan 8.280 nan 0.000 0.518 212 E N -0.156 120.096 120.200 0.087 0.000 2.077 212 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 212 E C 2.240 178.888 176.600 0.081 0.000 0.989 212 E CA 1.154 57.545 56.400 -0.015 0.000 0.800 212 E CB -0.276 29.424 29.700 0.000 0.000 0.746 212 E HN 0.458 nan 8.360 nan 0.000 0.452 213 A N 0.346 123.268 122.820 0.170 0.000 1.972 213 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 213 A C 2.030 179.839 177.584 0.375 0.000 1.169 213 A CA 1.483 53.644 52.037 0.206 0.000 0.635 213 A CB -0.887 18.190 19.000 0.128 0.000 0.810 213 A HN 0.633 nan 8.150 nan 0.000 0.446 214 Y N 0.288 120.830 120.300 0.404 0.000 2.184 214 Y HA -0.099 4.450 4.550 -0.001 0.000 0.290 214 Y C 1.959 178.006 175.900 0.246 0.000 1.129 214 Y CA 1.757 60.085 58.100 0.381 0.000 1.144 214 Y CB -0.205 38.476 38.460 0.368 0.000 0.995 214 Y HN 0.190 nan 8.280 nan 0.000 0.513 215 L N 0.378 121.797 121.223 0.326 0.000 2.083 215 L HA -0.231 4.108 4.340 -0.002 0.000 0.209 215 L C 2.347 179.219 176.870 0.005 0.000 1.083 215 L CA 1.658 56.570 54.840 0.121 0.000 0.752 215 L CB -0.520 41.514 42.059 -0.043 0.000 0.899 215 L HN 0.225 nan 8.230 nan 0.000 0.433 216 K N -0.064 120.326 120.400 -0.016 0.000 2.155 216 K HA -0.096 4.223 4.320 -0.002 0.000 0.203 216 K C 1.462 177.986 176.600 -0.126 0.000 1.052 216 K CA 1.345 57.597 56.287 -0.059 0.000 0.948 216 K CB -0.073 32.398 32.500 -0.048 0.000 0.728 216 K HN 0.389 nan 8.250 nan 0.000 0.448 217 N N -0.853 117.708 118.700 -0.232 0.000 2.322 217 N HA 0.060 4.799 4.740 -0.002 0.000 0.181 217 N C -0.636 174.527 175.510 -0.578 0.000 1.088 217 N CA 0.018 52.804 53.050 -0.439 0.000 0.885 217 N CB 0.443 38.581 38.487 -0.583 0.000 1.013 217 N HN -0.085 nan 8.380 nan 0.000 0.472 218 F N 1.304 121.118 119.950 -0.226 0.000 2.361 218 F HA 0.244 4.770 4.527 -0.002 0.000 0.364 218 F C 1.156 176.852 175.800 -0.173 0.000 1.117 218 F CA -1.509 56.328 58.000 -0.272 0.000 1.071 218 F CB 0.864 39.550 39.000 -0.524 0.000 1.188 218 F HN 0.038 nan 8.300 nan 0.000 0.464 219 N N 1.967 120.704 118.700 0.062 0.000 2.137 219 N HA -0.214 4.525 4.740 -0.002 0.000 0.190 219 N C 0.460 176.019 175.510 0.082 0.000 1.017 219 N CA 1.319 54.403 53.050 0.058 0.000 0.859 219 N CB -0.008 38.527 38.487 0.079 0.000 1.002 219 N HN 0.480 nan 8.380 nan 0.000 0.428 220 M N 0.746 120.397 119.600 0.086 0.000 2.336 220 M HA 0.368 4.847 4.480 -0.002 0.000 0.342 220 M C -1.453 174.860 176.300 0.021 0.000 1.128 220 M CA -1.025 54.314 55.300 0.065 0.000 1.016 220 M CB 1.502 34.138 32.600 0.060 0.000 1.665 220 M HN 0.458 nan 8.290 nan 0.000 0.445 221 N N 2.039 120.779 118.700 0.068 0.000 2.831 221 N HA 0.427 5.166 4.740 -0.002 0.000 0.276 221 N C -0.294 175.306 175.510 0.149 0.000 1.416 221 N CA -0.902 52.224 53.050 0.126 0.000 0.799 221 N CB 0.797 39.420 38.487 0.226 0.000 1.554 221 N HN 0.611 nan 8.380 nan 0.000 0.541 222 K N -0.637 119.879 120.400 0.194 0.000 2.097 222 K HA 0.026 4.345 4.320 -0.002 0.000 0.205 222 K C 1.123 177.798 176.600 0.124 0.000 1.050 222 K CA 1.086 57.462 56.287 0.149 0.000 0.938 222 K CB -0.228 32.358 32.500 0.144 0.000 0.718 222 K HN 0.404 nan 8.250 nan 0.000 0.442 223 V N 1.536 121.530 119.914 0.134 0.000 2.295 223 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 223 V C 2.356 178.506 176.094 0.093 0.000 1.049 223 V CA 2.067 64.431 62.300 0.107 0.000 1.024 223 V CB -0.486 31.403 31.823 0.110 0.000 0.648 223 V HN 0.398 nan 8.190 nan 0.000 0.447 224 K N 0.617 121.076 120.400 0.098 0.000 2.032 224 K HA -0.189 4.130 4.320 -0.002 0.000 0.209 224 K C 2.167 178.820 176.600 0.088 0.000 1.048 224 K CA 1.757 58.096 56.287 0.087 0.000 0.927 224 K CB -0.418 32.135 32.500 0.087 0.000 0.712 224 K HN 0.393 nan 8.250 nan 0.000 0.441 225 A N 1.386 124.264 122.820 0.096 0.000 1.933 225 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 225 A C 2.079 179.720 177.584 0.095 0.000 1.175 225 A CA 1.160 53.257 52.037 0.101 0.000 0.628 225 A CB -0.402 18.660 19.000 0.104 0.000 0.814 225 A HN 0.242 nan 8.150 nan 0.000 0.444 226 R N -0.361 120.191 120.500 0.087 0.000 2.090 226 R HA -0.076 4.263 4.340 -0.002 0.000 0.228 226 R C 2.189 178.524 176.300 0.057 0.000 1.110 226 R CA 1.548 57.692 56.100 0.073 0.000 0.973 226 R CB -1.267 29.074 30.300 0.069 0.000 0.869 226 R HN 0.639 nan 8.270 nan 0.000 0.440 227 V N -1.005 118.943 119.914 0.056 0.000 2.871 227 V HA -0.009 4.110 4.120 -0.002 0.000 0.256 227 V C 1.935 178.052 176.094 0.038 0.000 1.082 227 V CA 1.025 63.350 62.300 0.042 0.000 1.105 227 V CB -0.291 31.556 31.823 0.041 0.000 0.713 227 V HN 0.090 nan 8.190 nan 0.000 0.473 228 I N -0.104 120.497 120.570 0.051 0.000 2.286 228 I HA -0.108 4.061 4.170 -0.002 0.000 0.245 228 I C 2.479 178.610 176.117 0.024 0.000 1.104 228 I CA 1.626 62.954 61.300 0.048 0.000 1.397 228 I CB -0.195 37.851 38.000 0.076 0.000 1.072 228 I HN 0.275 nan 8.210 nan 0.000 0.417 229 L N -0.253 120.993 121.223 0.039 0.000 2.156 229 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 229 L C 0.992 177.846 176.870 -0.027 0.000 1.095 229 L CA 0.714 55.558 54.840 0.007 0.000 0.770 229 L CB -0.275 41.830 42.059 0.077 0.000 0.914 229 L HN 0.198 nan 8.230 nan 0.000 0.439 239 F N 2.756 122.766 119.950 0.101 0.000 2.541 239 F HA 0.279 4.805 4.527 -0.002 0.000 0.378 239 F C 0.115 176.007 175.800 0.154 0.000 1.068 239 F CA 0.053 58.114 58.000 0.101 0.000 1.199 239 F CB 0.669 39.718 39.000 0.082 0.000 1.091 239 F HN 0.100 nan 8.300 nan 0.000 0.555 240 V N 8.405 128.085 119.914 -0.390 0.000 2.488 240 V HA 0.150 4.269 4.120 -0.002 0.000 0.277 240 V C 0.374 176.334 176.094 -0.225 0.000 1.046 240 V CA -0.429 61.795 62.300 -0.127 0.000 0.986 240 V CB 0.931 32.710 31.823 -0.073 0.000 0.989 240 V HN 0.540 nan 8.190 nan 0.000 0.475 241 I N 5.837 126.432 120.570 0.043 0.000 2.328 241 I HA 0.373 4.542 4.170 -0.002 0.000 0.287 241 I C 0.645 176.651 176.117 -0.185 0.000 1.012 241 I CA -0.172 61.097 61.300 -0.052 0.000 1.195 241 I CB 0.650 38.691 38.000 0.068 0.000 1.350 241 I HN 0.957 nan 8.210 nan 0.000 0.464 242 H N 2.002 120.778 119.070 -0.489 0.000 3.535 242 H HA 0.362 4.917 4.556 -0.002 0.000 0.260 242 H C -0.574 174.341 175.328 -0.689 0.000 1.173 242 H CA -0.560 55.230 56.048 -0.431 0.000 1.168 242 H CB 0.430 30.089 29.762 -0.171 0.000 1.568 242 H HN 0.535 nan 8.280 nan 0.000 0.602 243 D N -0.937 118.642 120.400 -1.369 0.000 2.759 243 D HA 0.085 4.724 4.640 -0.002 0.000 0.321 243 D C 0.949 176.841 176.300 -0.679 0.000 1.267 243 D CA -0.889 52.585 54.000 -0.877 0.000 0.933 243 D CB 0.536 41.035 40.800 -0.502 0.000 1.431 243 D HN -0.099 nan 8.370 nan 0.000 0.504 244 M N -0.132 119.367 119.600 -0.168 0.000 2.175 244 M HA -0.031 4.449 4.480 -0.002 0.000 0.264 244 M C 1.791 178.055 176.300 -0.060 0.000 1.063 244 M CA 1.563 56.856 55.300 -0.011 0.000 1.119 244 M CB -1.104 31.530 32.600 0.057 0.000 1.377 244 M HN 0.747 nan 8.290 nan 0.000 0.415 245 E N 0.390 120.530 120.200 -0.100 0.000 2.051 245 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 245 E C 1.801 178.389 176.600 -0.020 0.000 0.991 245 E CA 2.149 58.518 56.400 -0.052 0.000 0.799 245 E CB 0.131 29.802 29.700 -0.048 0.000 0.748 245 E HN 0.600 nan 8.360 nan 0.000 0.449 246 T N 0.001 114.496 114.554 -0.098 0.000 2.821 246 T HA -0.178 4.171 4.350 -0.002 0.000 0.267 246 T C 1.944 176.743 174.700 0.165 0.000 1.046 246 T CA 0.993 63.151 62.100 0.098 0.000 1.139 246 T CB -0.388 68.396 68.868 -0.140 0.000 0.871 246 T HN 0.122 nan 8.240 nan 0.000 0.454 247 L N 1.006 122.221 121.223 -0.014 0.000 2.042 247 L HA -0.018 4.322 4.340 -0.002 0.000 0.210 247 L C 2.527 179.433 176.870 0.061 0.000 1.076 247 L CA 1.383 56.261 54.840 0.064 0.000 0.749 247 L CB -0.857 41.272 42.059 0.116 0.000 0.893 247 L HN 0.439 nan 8.230 nan 0.000 0.432 248 C N -1.290 118.031 119.300 0.035 0.000 2.467 248 C HA -0.039 4.420 4.460 -0.002 0.000 0.279 248 C C 2.683 177.664 174.990 -0.015 0.000 1.347 248 C CA 0.541 59.568 59.018 0.015 0.000 1.748 248 C CB -0.725 27.023 27.740 0.012 0.000 1.977 248 C HN 0.562 nan 8.230 nan 0.000 0.501 249 M N 1.256 120.844 119.600 -0.020 0.000 2.117 249 M HA -0.149 4.330 4.480 -0.002 0.000 0.262 249 M C 2.425 178.566 176.300 -0.266 0.000 1.065 249 M CA 2.104 57.332 55.300 -0.120 0.000 1.114 249 M CB -0.417 32.131 32.600 -0.087 0.000 1.361 249 M HN 0.434 nan 8.290 nan 0.000 0.408 250 A N -0.706 121.951 122.820 -0.272 0.000 2.119 250 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 250 A C 1.098 178.629 177.584 -0.088 0.000 1.153 250 A CA 0.681 52.566 52.037 -0.253 0.000 0.692 250 A CB -0.385 18.560 19.000 -0.092 0.000 0.799 250 A HN 0.444 nan 8.150 nan 0.000 0.458 267 E N 0.665 120.833 120.200 -0.053 0.000 2.392 267 E HA 0.306 4.655 4.350 -0.002 0.000 0.256 267 E C 1.080 177.627 176.600 -0.088 0.000 1.145 267 E CA 0.519 56.875 56.400 -0.073 0.000 0.929 267 E CB 0.903 30.541 29.700 -0.102 0.000 0.998 267 E HN 0.369 nan 8.360 nan 0.000 0.442 268 A N 3.325 126.092 122.820 -0.089 0.000 1.829 268 A HA -0.270 4.049 4.320 -0.002 0.000 0.216 268 A C 1.828 179.319 177.584 -0.156 0.000 1.207 268 A CA 2.090 54.084 52.037 -0.071 0.000 0.622 268 A CB -0.941 18.038 19.000 -0.035 0.000 0.846 268 A HN 0.825 nan 8.150 nan 0.000 0.447 269 E N -0.573 119.426 120.200 -0.334 0.000 2.136 269 E HA -0.178 4.172 4.350 -0.002 0.000 0.202 269 E C 1.849 178.080 176.600 -0.614 0.000 1.019 269 E CA 1.511 57.518 56.400 -0.655 0.000 0.819 269 E CB -0.511 28.401 29.700 -1.314 0.000 0.739 269 E HN 0.318 nan 8.360 nan 0.000 0.458 270 V N 0.097 119.731 119.914 -0.466 0.000 2.515 270 V HA -0.213 3.906 4.120 -0.002 0.000 0.250 270 V C 2.067 178.233 176.094 0.120 0.000 1.058 270 V CA 1.740 63.968 62.300 -0.121 0.000 1.064 270 V CB -0.285 31.480 31.823 -0.096 0.000 0.675 270 V HN 0.159 nan 8.190 nan 0.000 0.461 271 R N -0.755 119.775 120.500 0.051 0.000 2.161 271 R HA 0.118 4.457 4.340 -0.002 0.000 0.213 271 R C 2.153 178.566 176.300 0.189 0.000 1.055 271 R CA 0.900 57.071 56.100 0.119 0.000 0.996 271 R CB -0.155 30.177 30.300 0.053 0.000 0.901 271 R HN 0.431 nan 8.270 nan 0.000 0.456 272 I N -0.205 120.454 120.570 0.147 0.000 2.202 272 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 272 I C 1.942 178.202 176.117 0.239 0.000 1.091 272 I CA 1.104 62.504 61.300 0.167 0.000 1.368 272 I CB -0.194 37.875 38.000 0.116 0.000 1.058 272 I HN 0.098 nan 8.210 nan 0.000 0.410 273 F N 1.172 121.223 119.950 0.168 0.000 2.091 273 F HA -0.370 4.156 4.527 -0.001 0.000 0.299 273 F C 2.782 178.705 175.800 0.205 0.000 1.103 273 F CA 2.203 60.345 58.000 0.236 0.000 1.228 273 F CB -0.468 38.748 39.000 0.359 0.000 0.984 273 F HN 0.180 nan 8.300 nan 0.000 0.477 274 H N -0.799 118.408 119.070 0.229 0.000 2.423 274 H HA -0.173 4.382 4.556 -0.001 0.000 0.297 274 H C 2.209 177.561 175.328 0.040 0.000 1.075 274 H CA 1.856 57.974 56.048 0.117 0.000 1.342 274 H CB -0.568 29.293 29.762 0.164 0.000 1.395 274 H HN 0.432 nan 8.280 nan 0.000 0.530 275 C N 0.236 119.568 119.300 0.053 0.000 2.446 275 C HA -0.106 4.353 4.460 -0.002 0.000 0.277 275 C C 3.252 178.196 174.990 -0.078 0.000 1.275 275 C CA 0.730 59.739 59.018 -0.015 0.000 1.727 275 C CB -1.077 26.707 27.740 0.073 0.000 2.010 275 C HN 0.720 nan 8.230 nan 0.000 0.486 276 C N -0.043 119.226 119.300 -0.050 0.000 2.429 276 C HA -0.161 4.299 4.460 -0.002 0.000 0.277 276 C C 2.704 177.632 174.990 -0.104 0.000 1.262 276 C CA 0.899 59.886 59.018 -0.052 0.000 1.733 276 C CB -1.575 26.166 27.740 0.002 0.000 2.010 276 C HN 0.641 nan 8.230 nan 0.000 0.483 277 Q N -0.401 119.290 119.800 -0.182 0.000 2.061 277 Q HA -0.223 4.117 4.340 -0.002 0.000 0.204 277 Q C 2.436 178.314 176.000 -0.204 0.000 0.984 277 Q CA 2.013 57.708 55.803 -0.179 0.000 0.846 277 Q CB -0.385 28.231 28.738 -0.202 0.000 0.902 277 Q HN 0.743 nan 8.270 nan 0.000 0.421 278 C N 0.175 119.326 119.300 -0.247 0.000 2.393 278 C HA -0.174 4.285 4.460 -0.002 0.000 0.276 278 C C 2.854 177.746 174.990 -0.162 0.000 1.215 278 C CA 1.402 60.294 59.018 -0.209 0.000 1.743 278 C CB -1.227 26.398 27.740 -0.193 0.000 2.044 278 C HN 0.595 nan 8.230 nan 0.000 0.464 279 T N 0.901 115.368 114.554 -0.145 0.000 2.652 279 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 279 T C 1.981 176.591 174.700 -0.150 0.000 1.039 279 T CA 2.042 64.062 62.100 -0.135 0.000 1.153 279 T CB -0.440 68.352 68.868 -0.127 0.000 0.863 279 T HN 0.577 nan 8.240 nan 0.000 0.428 280 S N 0.857 116.460 115.700 -0.161 0.000 2.359 280 S HA -0.136 4.333 4.470 -0.002 0.000 0.223 280 S C 2.327 176.769 174.600 -0.264 0.000 1.039 280 S CA 1.222 59.290 58.200 -0.220 0.000 1.042 280 S CB -0.720 62.390 63.200 -0.150 0.000 0.915 280 S HN 0.286 nan 8.310 nan 0.000 0.439 281 V N 1.544 121.298 119.914 -0.268 0.000 2.287 281 V HA -0.219 3.901 4.120 -0.002 0.000 0.248 281 V C 2.479 178.442 176.094 -0.218 0.000 1.053 281 V CA 2.096 64.203 62.300 -0.321 0.000 1.027 281 V CB -0.616 30.899 31.823 -0.514 0.000 0.646 281 V HN 0.520 nan 8.190 nan 0.000 0.447 282 E N -0.164 119.943 120.200 -0.155 0.000 2.051 282 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 282 E C 2.243 178.796 176.600 -0.080 0.000 0.991 282 E CA 1.842 58.191 56.400 -0.084 0.000 0.799 282 E CB -0.130 29.559 29.700 -0.018 0.000 0.748 282 E HN 0.643 nan 8.360 nan 0.000 0.449 283 T N 0.386 114.880 114.554 -0.099 0.000 2.746 283 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 283 T C 1.922 176.569 174.700 -0.088 0.000 1.039 283 T CA 1.229 63.286 62.100 -0.071 0.000 1.142 283 T CB -0.213 68.572 68.868 -0.139 0.000 0.866 283 T HN 0.019 nan 8.240 nan 0.000 0.444 284 V N 1.382 121.187 119.914 -0.180 0.000 2.343 284 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 284 V C 2.818 178.837 176.094 -0.125 0.000 1.051 284 V CA 1.998 64.184 62.300 -0.190 0.000 1.036 284 V CB -1.135 30.533 31.823 -0.259 0.000 0.654 284 V HN 0.507 nan 8.190 nan 0.000 0.451 285 T N -0.298 114.185 114.554 -0.119 0.000 2.665 285 T HA -0.250 4.099 4.350 -0.002 0.000 0.268 285 T C 1.809 176.443 174.700 -0.110 0.000 1.035 285 T CA 2.060 64.101 62.100 -0.098 0.000 1.151 285 T CB -0.250 68.566 68.868 -0.087 0.000 0.862 285 T HN 0.638 nan 8.240 nan 0.000 0.438 286 E N 0.384 120.512 120.200 -0.120 0.000 2.106 286 E HA -0.031 4.318 4.350 -0.002 0.000 0.192 286 E C 2.272 178.703 176.600 -0.282 0.000 0.984 286 E CA 0.765 57.018 56.400 -0.244 0.000 0.806 286 E CB -0.226 29.333 29.700 -0.235 0.000 0.750 286 E HN 0.397 nan 8.360 nan 0.000 0.458 287 L N 0.709 121.907 121.223 -0.041 0.000 2.093 287 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 287 L C 2.502 179.380 176.870 0.012 0.000 1.085 287 L CA 1.083 55.979 54.840 0.094 0.000 0.755 287 L CB -0.326 41.774 42.059 0.068 0.000 0.904 287 L HN 0.164 nan 8.230 nan 0.000 0.435 288 T N -1.050 113.468 114.554 -0.060 0.000 2.708 288 T HA -0.159 4.190 4.350 -0.002 0.000 0.266 288 T C 1.771 176.413 174.700 -0.097 0.000 1.037 288 T CA 1.167 63.224 62.100 -0.072 0.000 1.146 288 T CB -0.083 68.755 68.868 -0.050 0.000 0.865 288 T HN 0.270 nan 8.240 nan 0.000 0.435 289 E N 0.780 120.916 120.200 -0.107 0.000 2.031 289 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 289 E C 1.903 178.424 176.600 -0.131 0.000 0.994 289 E CA 0.845 57.174 56.400 -0.119 0.000 0.800 289 E CB -0.698 28.918 29.700 -0.141 0.000 0.752 289 E HN 0.526 nan 8.360 nan 0.000 0.447 290 F N 1.843 121.606 119.950 -0.311 0.000 2.087 290 F HA -0.294 4.232 4.527 -0.002 0.000 0.299 290 F C 2.237 177.897 175.800 -0.233 0.000 1.100 290 F CA 1.982 59.828 58.000 -0.256 0.000 1.226 290 F CB -0.453 38.400 39.000 -0.245 0.000 0.983 290 F HN 0.004 nan 8.300 nan 0.000 0.479 291 A N 0.326 122.886 122.820 -0.433 0.000 1.902 291 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 291 A C 2.263 179.355 177.584 -0.821 0.000 1.181 291 A CA 1.881 53.355 52.037 -0.937 0.000 0.623 291 A CB -0.779 17.476 19.000 -1.241 0.000 0.818 291 A HN 0.493 nan 8.150 nan 0.000 0.443 292 K N -0.431 119.751 120.400 -0.362 0.000 2.211 292 K HA -0.099 4.220 4.320 -0.002 0.000 0.204 292 K C 1.932 178.490 176.600 -0.070 0.000 1.047 292 K CA 1.099 57.364 56.287 -0.038 0.000 0.935 292 K CB -0.264 32.241 32.500 0.008 0.000 0.728 292 K HN 0.471 nan 8.250 nan 0.000 0.452 293 A N 0.941 123.645 122.820 -0.193 0.000 2.208 293 A HA 0.084 4.403 4.320 -0.002 0.000 0.209 293 A C 0.887 178.347 177.584 -0.206 0.000 1.161 293 A CA -0.003 51.935 52.037 -0.165 0.000 0.782 293 A CB -0.149 18.761 19.000 -0.151 0.000 0.816 293 A HN 0.111 nan 8.150 nan 0.000 0.477 294 I N 1.813 122.193 120.570 -0.316 0.000 2.505 294 I HA 0.116 4.285 4.170 -0.002 0.000 0.287 294 I C -2.276 173.817 176.117 -0.041 0.000 1.104 294 I CA -1.869 59.285 61.300 -0.244 0.000 1.387 294 I CB 0.887 38.684 38.000 -0.339 0.000 1.404 294 I HN 0.019 nan 8.210 nan 0.000 0.528 295 P HA -0.016 nan 4.420 nan 0.000 0.258 295 P C 0.847 178.188 177.300 0.067 0.000 1.172 295 P CA 0.853 63.970 63.100 0.029 0.000 0.762 295 P CB 0.481 32.195 31.700 0.023 0.000 0.764 296 G N 2.723 111.581 108.800 0.097 0.000 2.234 296 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.235 296 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.235 296 G C 0.792 175.783 174.900 0.152 0.000 0.997 296 G CA 0.138 45.321 45.100 0.139 0.000 0.623 296 G HN 0.499 nan 8.290 nan 0.000 0.514 297 F N 2.169 122.117 119.950 -0.004 0.000 2.163 297 F HA 0.377 4.903 4.527 -0.002 0.000 0.297 297 F C 2.630 178.430 175.800 0.000 0.000 1.094 297 F CA 2.315 60.304 58.000 -0.017 0.000 1.290 297 F CB -0.186 38.774 39.000 -0.067 0.000 1.017 297 F HN 0.294 nan 8.300 nan 0.000 0.483 298 A N -0.068 122.858 122.820 0.176 0.000 2.168 298 A HA -0.116 4.203 4.320 -0.002 0.000 0.215 298 A C 1.667 179.243 177.584 -0.013 0.000 1.152 298 A CA 1.351 53.435 52.037 0.077 0.000 0.716 298 A CB -0.755 18.306 19.000 0.102 0.000 0.794 298 A HN 0.460 nan 8.150 nan 0.000 0.465 299 N N -0.162 118.535 118.700 -0.004 0.000 2.494 299 N HA 0.093 4.832 4.740 -0.002 0.000 0.182 299 N C 0.374 175.853 175.510 -0.053 0.000 1.076 299 N CA 0.313 53.354 53.050 -0.016 0.000 0.908 299 N CB -0.251 38.248 38.487 0.022 0.000 0.967 299 N HN 0.478 nan 8.380 nan 0.000 0.449 300 L N 0.555 121.716 121.223 -0.104 0.000 2.453 300 L HA 0.116 4.455 4.340 -0.002 0.000 0.261 300 L C 0.669 177.460 176.870 -0.131 0.000 1.179 300 L CA -0.791 53.975 54.840 -0.124 0.000 0.813 300 L CB 0.265 42.168 42.059 -0.260 0.000 1.110 300 L HN -0.017 nan 8.230 nan 0.000 0.466 301 D N 0.649 120.992 120.400 -0.095 0.000 2.488 301 D HA -0.054 4.585 4.640 -0.002 0.000 0.238 301 D C 0.838 177.083 176.300 -0.091 0.000 1.138 301 D CA 0.248 54.203 54.000 -0.075 0.000 0.873 301 D CB 0.902 41.673 40.800 -0.049 0.000 1.183 301 D HN 0.402 nan 8.370 nan 0.000 0.458 302 L N 3.865 125.050 121.223 -0.064 0.000 2.189 302 L HA -0.187 4.153 4.340 -0.002 0.000 0.214 302 L C 1.805 178.653 176.870 -0.038 0.000 1.097 302 L CA 1.228 56.038 54.840 -0.051 0.000 0.764 302 L CB -0.212 41.832 42.059 -0.026 0.000 0.900 302 L HN 0.523 nan 8.230 nan 0.000 0.436 303 N N -0.748 117.935 118.700 -0.029 0.000 2.354 303 N HA -0.147 4.592 4.740 -0.002 0.000 0.179 303 N C 0.975 176.479 175.510 -0.010 0.000 1.021 303 N CA 1.171 54.216 53.050 -0.009 0.000 0.887 303 N CB -0.033 38.453 38.487 -0.001 0.000 0.974 303 N HN 0.386 nan 8.380 nan 0.000 0.437 304 D N 1.279 121.654 120.400 -0.043 0.000 2.194 304 D HA -0.048 4.591 4.640 -0.002 0.000 0.204 304 D C 1.928 178.174 176.300 -0.090 0.000 0.964 304 D CA 0.771 54.738 54.000 -0.055 0.000 0.846 304 D CB -0.008 40.744 40.800 -0.080 0.000 0.962 304 D HN 0.303 nan 8.370 nan 0.000 0.490 305 Q N -0.052 119.650 119.800 -0.164 0.000 2.167 305 Q HA -0.062 4.277 4.340 -0.002 0.000 0.202 305 Q C 2.186 178.232 176.000 0.076 0.000 0.970 305 Q CA 0.682 56.383 55.803 -0.170 0.000 0.855 305 Q CB 0.204 28.809 28.738 -0.223 0.000 0.911 305 Q HN 0.165 nan 8.270 nan 0.000 0.438 306 V N 0.475 120.413 119.914 0.039 0.000 2.283 306 V HA -0.234 3.885 4.120 -0.002 0.000 0.243 306 V C 2.181 178.317 176.094 0.070 0.000 1.039 306 V CA 2.126 64.456 62.300 0.051 0.000 1.016 306 V CB -0.764 31.075 31.823 0.027 0.000 0.650 306 V HN 0.405 nan 8.190 nan 0.000 0.449 307 T N 0.734 115.343 114.554 0.093 0.000 2.653 307 T HA -0.232 4.117 4.350 -0.002 0.000 0.268 307 T C 1.867 176.713 174.700 0.242 0.000 1.035 307 T CA 1.905 64.117 62.100 0.187 0.000 1.154 307 T CB -0.373 68.588 68.868 0.156 0.000 0.862 307 T HN 0.276 nan 8.240 nan 0.000 0.441 308 L N 0.031 121.359 121.223 0.176 0.000 2.017 308 L HA -0.055 4.284 4.340 -0.002 0.000 0.208 308 L C 2.565 179.539 176.870 0.173 0.000 1.073 308 L CA 1.258 56.218 54.840 0.200 0.000 0.745 308 L CB -0.549 41.665 42.059 0.259 0.000 0.894 308 L HN 0.254 nan 8.230 nan 0.000 0.432 309 L N -0.307 121.008 121.223 0.153 0.000 2.109 309 L HA -0.201 4.138 4.340 -0.002 0.000 0.207 309 L C 2.736 179.582 176.870 -0.039 0.000 1.086 309 L CA 1.085 55.957 54.840 0.053 0.000 0.760 309 L CB -0.422 41.670 42.059 0.055 0.000 0.910 309 L HN 0.251 nan 8.230 nan 0.000 0.437 310 K N -0.218 120.153 120.400 -0.049 0.000 2.063 310 K HA -0.228 4.091 4.320 -0.002 0.000 0.208 310 K C 1.948 178.382 176.600 -0.276 0.000 1.048 310 K CA 1.881 58.048 56.287 -0.200 0.000 0.928 310 K CB -0.118 32.231 32.500 -0.251 0.000 0.713 310 K HN 0.224 nan 8.250 nan 0.000 0.442 311 Y N -1.098 119.189 120.300 -0.021 0.000 2.510 311 Y HA 0.161 4.710 4.550 -0.002 0.000 0.273 311 Y C 2.149 178.030 175.900 -0.032 0.000 1.119 311 Y CA 0.730 58.818 58.100 -0.021 0.000 1.286 311 Y CB 0.494 38.943 38.460 -0.018 0.000 1.061 311 Y HN 0.186 nan 8.280 nan 0.000 0.542 312 G N -1.559 107.288 108.800 0.078 0.000 2.796 312 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.210 312 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.210 312 G C 1.594 176.443 174.900 -0.084 0.000 1.146 312 G CA 0.415 45.519 45.100 0.007 0.000 0.779 312 G HN 0.220 nan 8.290 nan 0.000 0.535 313 V N 0.089 119.917 119.914 -0.145 0.000 2.307 313 V HA -0.119 4.000 4.120 -0.002 0.000 0.245 313 V C 2.300 178.142 176.094 -0.419 0.000 1.045 313 V CA 1.505 63.634 62.300 -0.285 0.000 1.024 313 V CB -0.427 31.184 31.823 -0.354 0.000 0.651 313 V HN 0.440 nan 8.190 nan 0.000 0.449 314 Y N 0.667 120.771 120.300 -0.327 0.000 2.314 314 Y HA -0.121 4.428 4.550 -0.002 0.000 0.293 314 Y C 2.478 178.093 175.900 -0.476 0.000 1.129 314 Y CA 1.552 59.353 58.100 -0.498 0.000 1.201 314 Y CB -0.275 37.974 38.460 -0.352 0.000 0.999 314 Y HN 0.390 nan 8.280 nan 0.000 0.541 315 E N -0.387 119.749 120.200 -0.107 0.000 2.077 315 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 315 E C 2.385 178.859 176.600 -0.210 0.000 0.989 315 E CA 1.097 57.425 56.400 -0.119 0.000 0.800 315 E CB -0.242 29.404 29.700 -0.090 0.000 0.746 315 E HN 0.443 nan 8.360 nan 0.000 0.452 316 A N 0.966 123.643 122.820 -0.239 0.000 1.930 316 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 316 A C 2.152 179.546 177.584 -0.317 0.000 1.175 316 A CA 0.901 52.786 52.037 -0.254 0.000 0.627 316 A CB -0.503 18.368 19.000 -0.215 0.000 0.815 316 A HN 0.133 nan 8.150 nan 0.000 0.443 317 I N -1.359 118.949 120.570 -0.437 0.000 2.127 317 I HA -0.267 3.902 4.170 -0.002 0.000 0.241 317 I C 2.111 177.971 176.117 -0.430 0.000 1.075 317 I CA 1.518 62.508 61.300 -0.518 0.000 1.334 317 I CB -0.407 37.147 38.000 -0.743 0.000 1.040 317 I HN 0.320 nan 8.210 nan 0.000 0.405 318 F N 0.746 120.564 119.950 -0.221 0.000 2.325 318 F HA -0.030 4.496 4.527 -0.002 0.000 0.299 318 F C 2.496 178.126 175.800 -0.283 0.000 1.090 318 F CA 0.741 58.575 58.000 -0.276 0.000 1.392 318 F CB -1.234 37.539 39.000 -0.378 0.000 1.053 318 F HN -0.009 nan 8.300 nan 0.000 0.521 319 A N 0.008 122.738 122.820 -0.149 0.000 1.898 319 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 319 A C 2.254 179.799 177.584 -0.066 0.000 1.181 319 A CA 1.452 53.375 52.037 -0.190 0.000 0.620 319 A CB -0.656 18.316 19.000 -0.047 0.000 0.819 319 A HN 0.310 nan 8.150 nan 0.000 0.442 320 M N -1.331 118.217 119.600 -0.087 0.000 2.254 320 M HA -0.017 4.462 4.480 -0.002 0.000 0.265 320 M C 2.028 178.306 176.300 -0.037 0.000 1.066 320 M CA 0.855 56.107 55.300 -0.079 0.000 1.123 320 M CB -0.288 32.145 32.600 -0.278 0.000 1.388 320 M HN 0.387 nan 8.290 nan 0.000 0.425 321 L N 0.086 121.283 121.223 -0.042 0.000 2.191 321 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 321 L C 2.397 179.287 176.870 0.033 0.000 1.103 321 L CA 1.525 56.360 54.840 -0.008 0.000 0.769 321 L CB -0.485 41.591 42.059 0.029 0.000 0.908 321 L HN 0.159 nan 8.230 nan 0.000 0.438 322 S N -1.015 114.740 115.700 0.091 0.000 2.387 322 S HA -0.218 4.251 4.470 -0.002 0.000 0.230 322 S C 2.021 176.713 174.600 0.154 0.000 1.035 322 S CA 1.512 59.807 58.200 0.159 0.000 1.014 322 S CB -0.369 63.013 63.200 0.304 0.000 0.836 322 S HN 0.580 nan 8.310 nan 0.000 0.466 323 S N 1.033 116.822 115.700 0.149 0.000 2.419 323 S HA -0.094 4.375 4.470 -0.002 0.000 0.235 323 S C 1.782 176.449 174.600 0.113 0.000 1.019 323 S CA 1.326 59.607 58.200 0.135 0.000 0.982 323 S CB -0.362 62.913 63.200 0.126 0.000 0.789 323 S HN 0.632 nan 8.310 nan 0.000 0.490 324 V N -1.837 118.132 119.914 0.091 0.000 3.444 324 V HA 0.436 4.555 4.120 -0.002 0.000 0.308 324 V C 0.026 176.198 176.094 0.130 0.000 1.371 324 V CA -0.135 62.226 62.300 0.102 0.000 1.141 324 V CB -0.756 31.107 31.823 0.068 0.000 1.037 324 V HN 0.284 nan 8.190 nan 0.000 0.433 325 M N 3.237 122.912 119.600 0.125 0.000 2.311 325 M HA 0.545 5.024 4.480 -0.002 0.000 0.325 325 M C -0.386 176.064 176.300 0.250 0.000 1.061 325 M CA -0.354 55.049 55.300 0.172 0.000 0.957 325 M CB 1.904 34.511 32.600 0.011 0.000 1.646 325 M HN 0.516 nan 8.290 nan 0.000 0.434 326 N N 1.909 120.816 118.700 0.346 0.000 2.989 326 N HA 0.393 5.132 4.740 -0.002 0.000 0.338 326 N C 0.089 175.780 175.510 0.302 0.000 1.369 326 N CA -0.984 52.234 53.050 0.279 0.000 0.794 326 N CB 0.372 38.995 38.487 0.226 0.000 1.359 326 N HN 0.588 nan 8.380 nan 0.000 0.609 327 K N -1.875 118.634 120.400 0.182 0.000 2.439 327 K HA 0.048 4.367 4.320 -0.002 0.000 0.197 327 K C -0.374 176.233 176.600 0.010 0.000 1.041 327 K CA 1.149 57.493 56.287 0.096 0.000 0.970 327 K CB -0.057 32.478 32.500 0.059 0.000 0.773 327 K HN 0.390 nan 8.250 nan 0.000 0.479 328 D N 0.258 120.724 120.400 0.110 0.000 2.417 328 D HA 0.168 4.807 4.640 -0.002 0.000 0.207 328 D C 0.750 177.129 176.300 0.132 0.000 1.075 328 D CA 0.781 54.851 54.000 0.117 0.000 0.851 328 D CB 1.329 42.256 40.800 0.212 0.000 0.976 328 D HN 0.427 nan 8.370 nan 0.000 0.505 329 G N 0.690 109.607 108.800 0.196 0.000 2.351 329 G HA2 0.378 4.338 3.960 -0.002 0.000 0.279 329 G HA3 0.378 4.338 3.960 -0.002 0.000 0.279 329 G C -1.600 173.401 174.900 0.169 0.000 1.297 329 G CA -0.335 44.757 45.100 -0.014 0.000 0.886 329 G HN 0.077 nan 8.290 nan 0.000 0.493 330 M N -0.960 118.466 119.600 -0.290 0.000 2.569 330 M HA 0.792 5.271 4.480 -0.002 0.000 0.279 330 M C -1.241 175.030 176.300 -0.049 0.000 1.253 330 M CA -1.002 54.292 55.300 -0.010 0.000 0.867 330 M CB 1.976 34.564 32.600 -0.019 0.000 1.727 330 M HN 0.438 nan 8.290 nan 0.000 0.467 331 L N 2.645 123.958 121.223 0.150 0.000 2.371 331 L HA 0.767 5.106 4.340 -0.002 0.000 0.272 331 L C -0.077 176.829 176.870 0.060 0.000 1.124 331 L CA -0.770 54.175 54.840 0.175 0.000 0.816 331 L CB 1.280 43.449 42.059 0.184 0.000 1.129 331 L HN 0.731 nan 8.230 nan 0.000 0.448 332 V N -0.115 119.835 119.914 0.060 0.000 3.167 332 V HA 0.809 4.928 4.120 -0.002 0.000 0.310 332 V C 0.308 176.368 176.094 -0.055 0.000 1.207 332 V CA -0.704 61.584 62.300 -0.020 0.000 1.059 332 V CB 1.436 33.261 31.823 0.004 0.000 1.079 332 V HN 0.964 nan 8.190 nan 0.000 0.446 333 A N 0.628 123.329 122.820 -0.198 0.000 2.364 333 A HA -0.183 4.136 4.320 -0.002 0.000 0.288 333 A C 0.392 177.917 177.584 -0.097 0.000 1.433 333 A CA 1.400 53.280 52.037 -0.261 0.000 0.757 333 A CB -2.591 16.403 19.000 -0.010 0.000 1.098 333 A HN 2.287 nan 8.150 nan 0.000 0.380 334 Y N -3.267 117.063 120.300 0.050 0.000 3.689 334 Y HA -0.147 4.402 4.550 -0.002 0.000 0.221 334 Y C 2.040 177.976 175.900 0.061 0.000 1.247 334 Y CA 1.633 59.760 58.100 0.045 0.000 1.671 334 Y CB -1.813 36.666 38.460 0.030 0.000 1.521 334 Y HN 2.356 nan 8.280 nan 0.000 0.632 335 G N -1.316 107.570 108.800 0.144 0.000 2.284 335 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.247 335 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.247 335 G C 1.082 176.077 174.900 0.158 0.000 1.012 335 G CA 0.408 45.598 45.100 0.149 0.000 0.618 335 G HN 0.443 nan 8.290 nan 0.000 0.521 336 N N 1.596 120.394 118.700 0.164 0.000 2.381 336 N HA 0.095 4.834 4.740 -0.002 0.000 0.182 336 N C 1.262 176.890 175.510 0.198 0.000 1.025 336 N CA 1.438 54.586 53.050 0.163 0.000 0.888 336 N CB -0.027 38.551 38.487 0.152 0.000 0.965 336 N HN 0.842 nan 8.380 nan 0.000 0.438 337 G N -0.719 108.202 108.800 0.201 0.000 2.481 337 G HA2 0.571 4.530 3.960 -0.002 0.000 0.315 337 G HA3 0.571 4.530 3.960 -0.002 0.000 0.315 337 G C -1.720 173.368 174.900 0.314 0.000 1.231 337 G CA -0.474 44.786 45.100 0.266 0.000 0.968 337 G HN 0.072 nan 8.290 nan 0.000 0.482 338 F N 1.645 121.686 119.950 0.152 0.000 2.562 338 F HA 0.670 5.196 4.527 -0.002 0.000 0.319 338 F C -0.838 175.047 175.800 0.141 0.000 1.154 338 F CA -1.077 56.998 58.000 0.125 0.000 0.931 338 F CB 1.693 40.747 39.000 0.089 0.000 1.198 338 F HN 0.414 nan 8.300 nan 0.000 0.444 339 I N 5.974 126.341 120.570 -0.339 0.000 2.441 339 I HA 0.430 4.599 4.170 -0.002 0.000 0.295 339 I C -0.232 175.654 176.117 -0.385 0.000 0.994 339 I CA -0.315 60.886 61.300 -0.165 0.000 1.144 339 I CB 1.737 39.774 38.000 0.061 0.000 1.314 339 I HN 0.771 nan 8.210 nan 0.000 0.445 340 T N 3.084 117.585 114.554 -0.088 0.000 2.913 340 T HA 0.291 4.640 4.350 -0.002 0.000 0.287 340 T C 1.031 175.722 174.700 -0.016 0.000 1.008 340 T CA -0.477 61.589 62.100 -0.056 0.000 1.067 340 T CB 1.516 70.462 68.868 0.130 0.000 0.996 340 T HN 0.793 nan 8.240 nan 0.000 0.513 341 R N 0.402 120.802 120.500 -0.166 0.000 2.096 341 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 341 R C 2.153 178.357 176.300 -0.160 0.000 1.127 341 R CA 1.549 57.413 56.100 -0.393 0.000 0.968 341 R CB -0.239 29.596 30.300 -0.774 0.000 0.861 341 R HN 0.830 nan 8.270 nan 0.000 0.440 342 E N -0.144 120.027 120.200 -0.048 0.000 2.072 342 E HA -0.172 4.177 4.350 -0.002 0.000 0.190 342 E C 1.505 178.162 176.600 0.095 0.000 0.982 342 E CA 1.094 57.504 56.400 0.016 0.000 0.803 342 E CB -0.379 29.347 29.700 0.043 0.000 0.755 342 E HN 0.327 nan 8.360 nan 0.000 0.453 343 F N 0.664 120.614 119.950 0.001 0.000 2.126 343 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 343 F C 1.736 177.551 175.800 0.025 0.000 1.096 343 F CA 1.374 59.386 58.000 0.020 0.000 1.255 343 F CB -0.393 38.626 39.000 0.033 0.000 0.997 343 F HN 0.058 nan 8.300 nan 0.000 0.479 344 L N 0.157 121.313 121.223 -0.113 0.000 2.027 344 L HA -0.221 4.118 4.340 -0.002 0.000 0.206 344 L C 2.501 179.308 176.870 -0.106 0.000 1.074 344 L CA 1.473 56.221 54.840 -0.154 0.000 0.745 344 L CB -0.691 41.395 42.059 0.046 0.000 0.898 344 L HN -0.010 nan 8.230 nan 0.000 0.433 345 K N -0.294 120.072 120.400 -0.055 0.000 2.360 345 K HA -0.130 4.189 4.320 -0.002 0.000 0.201 345 K C 1.709 178.284 176.600 -0.042 0.000 1.046 345 K CA 1.483 57.749 56.287 -0.035 0.000 0.940 345 K CB -0.108 32.372 32.500 -0.033 0.000 0.748 345 K HN 0.362 nan 8.250 nan 0.000 0.465 346 S N 0.017 115.670 115.700 -0.078 0.000 2.574 346 S HA 0.205 4.674 4.470 -0.002 0.000 0.242 346 S C 0.449 174.987 174.600 -0.105 0.000 0.982 346 S CA -0.647 57.518 58.200 -0.057 0.000 0.977 346 S CB -0.084 63.117 63.200 0.000 0.000 0.814 346 S HN 0.019 nan 8.310 nan 0.000 0.464 347 L N 2.049 123.190 121.223 -0.136 0.000 2.454 347 L HA 0.515 4.854 4.340 -0.002 0.000 0.256 347 L C 0.883 177.740 176.870 -0.021 0.000 1.136 347 L CA -1.248 53.519 54.840 -0.123 0.000 0.804 347 L CB 0.610 42.586 42.059 -0.139 0.000 1.181 347 L HN 0.357 nan 8.230 nan 0.000 0.469 348 R N 0.557 121.059 120.500 0.003 0.000 2.490 348 R HA 0.249 4.588 4.340 -0.002 0.000 0.280 348 R C -0.702 175.674 176.300 0.128 0.000 1.077 348 R CA -0.709 55.420 56.100 0.049 0.000 1.065 348 R CB 0.320 30.640 30.300 0.034 0.000 1.003 348 R HN 0.336 nan 8.270 nan 0.000 0.470 349 K N 2.578 123.021 120.400 0.073 0.000 2.524 349 K HA -0.003 4.316 4.320 -0.002 0.000 0.279 349 K C -1.603 175.036 176.600 0.064 0.000 0.993 349 K CA -0.782 55.533 56.287 0.046 0.000 1.030 349 K CB 0.506 33.010 32.500 0.006 0.000 0.891 349 K HN 0.571 nan 8.250 nan 0.000 0.488 350 P HA 0.067 nan 4.420 nan 0.000 0.268 350 P C 0.192 177.396 177.300 -0.160 0.000 1.329 350 P CA 0.171 63.186 63.100 -0.142 0.000 0.899 350 P CB 0.276 31.832 31.700 -0.240 0.000 1.378 351 F N 1.046 120.966 119.950 -0.050 0.000 2.269 351 F HA -0.150 4.376 4.527 -0.002 0.000 0.301 351 F C 2.427 178.212 175.800 -0.024 0.000 1.082 351 F CA 1.197 59.181 58.000 -0.027 0.000 1.360 351 F CB -1.247 37.734 39.000 -0.033 0.000 1.041 351 F HN 0.100 nan 8.300 nan 0.000 0.512 352 C N -1.108 118.268 119.300 0.127 0.000 2.466 352 C HA -0.043 4.416 4.460 -0.002 0.000 0.283 352 C C 1.557 176.568 174.990 0.036 0.000 1.472 352 C CA 0.019 59.068 59.018 0.051 0.000 1.765 352 C CB -1.276 26.475 27.740 0.020 0.000 1.724 352 C HN 0.288 nan 8.230 nan 0.000 0.560 353 D N 0.950 121.360 120.400 0.018 0.000 2.349 353 D HA 0.204 4.843 4.640 -0.002 0.000 0.214 353 D C 1.858 178.162 176.300 0.006 0.000 1.063 353 D CA 0.317 54.315 54.000 -0.003 0.000 0.847 353 D CB -0.148 40.627 40.800 -0.042 0.000 0.933 353 D HN 0.532 nan 8.370 nan 0.000 0.513 354 I N 0.090 120.682 120.570 0.038 0.000 2.193 354 I HA -0.167 4.002 4.170 -0.002 0.000 0.240 354 I C 2.038 178.193 176.117 0.064 0.000 1.084 354 I CA 0.845 62.184 61.300 0.065 0.000 1.365 354 I CB -0.074 38.006 38.000 0.134 0.000 1.064 354 I HN -0.037 nan 8.210 nan 0.000 0.410 355 M N -0.154 119.504 119.600 0.097 0.000 2.394 355 M HA -0.053 4.427 4.480 -0.002 0.000 0.266 355 M C 2.165 178.588 176.300 0.205 0.000 1.098 355 M CA 1.173 56.542 55.300 0.115 0.000 1.149 355 M CB -0.969 31.771 32.600 0.233 0.000 1.369 355 M HN 0.090 nan 8.290 nan 0.000 0.450 356 E N 1.156 121.484 120.200 0.213 0.000 2.058 356 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 356 E C -0.977 175.726 176.600 0.172 0.000 0.997 356 E CA 1.834 58.375 56.400 0.235 0.000 0.801 356 E CB -1.276 28.490 29.700 0.110 0.000 0.746 356 E HN 0.210 nan 8.360 nan 0.000 0.450 357 P HA -0.099 nan 4.420 nan 0.000 0.220 357 P C 0.665 177.968 177.300 0.005 0.000 1.148 357 P CA 1.483 64.598 63.100 0.026 0.000 0.803 357 P CB 0.102 31.780 31.700 -0.036 0.000 0.782 358 K N -1.408 118.943 120.400 -0.081 0.000 2.062 358 K HA -0.016 4.303 4.320 -0.002 0.000 0.205 358 K C 1.709 178.278 176.600 -0.051 0.000 1.051 358 K CA 1.210 57.395 56.287 -0.172 0.000 0.941 358 K CB -1.250 31.035 32.500 -0.359 0.000 0.719 358 K HN 0.074 nan 8.250 nan 0.000 0.440 359 F N 1.992 121.965 119.950 0.038 0.000 2.095 359 F HA -0.257 4.269 4.527 -0.002 0.000 0.298 359 F C 2.253 178.093 175.800 0.068 0.000 1.104 359 F CA 1.812 59.846 58.000 0.057 0.000 1.232 359 F CB -0.607 38.414 39.000 0.036 0.000 0.987 359 F HN 0.240 nan 8.300 nan 0.000 0.475 360 D N -0.299 120.250 120.400 0.248 0.000 2.092 360 D HA -0.284 4.356 4.640 -0.002 0.000 0.193 360 D C 2.321 178.708 176.300 0.145 0.000 0.994 360 D CA 1.473 55.570 54.000 0.161 0.000 0.828 360 D CB -0.402 40.472 40.800 0.123 0.000 0.963 360 D HN 0.298 nan 8.370 nan 0.000 0.450 361 F N 1.508 121.472 119.950 0.024 0.000 2.102 361 F HA -0.081 4.445 4.527 -0.002 0.000 0.298 361 F C 2.330 178.169 175.800 0.066 0.000 1.105 361 F CA 1.914 59.925 58.000 0.018 0.000 1.239 361 F CB -0.463 38.508 39.000 -0.048 0.000 0.991 361 F HN 0.028 nan 8.300 nan 0.000 0.474 362 A N 0.760 123.681 122.820 0.168 0.000 1.883 362 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 362 A C 2.181 179.799 177.584 0.058 0.000 1.186 362 A CA 2.057 54.169 52.037 0.125 0.000 0.624 362 A CB -0.782 18.299 19.000 0.134 0.000 0.822 362 A HN 0.428 nan 8.150 nan 0.000 0.444 363 M N -0.066 119.578 119.600 0.075 0.000 2.082 363 M HA -0.185 4.295 4.480 -0.002 0.000 0.258 363 M C 1.904 178.191 176.300 -0.021 0.000 1.069 363 M CA 1.883 57.214 55.300 0.052 0.000 1.102 363 M CB -1.318 31.324 32.600 0.071 0.000 1.336 363 M HN 0.435 nan 8.290 nan 0.000 0.404 364 K N -1.435 118.916 120.400 -0.082 0.000 2.103 364 K HA -0.100 4.219 4.320 -0.002 0.000 0.204 364 K C 1.978 178.474 176.600 -0.174 0.000 1.052 364 K CA 1.009 57.219 56.287 -0.128 0.000 0.945 364 K CB -0.301 32.109 32.500 -0.149 0.000 0.722 364 K HN 0.167 nan 8.250 nan 0.000 0.443 365 F N 2.307 121.995 119.950 -0.437 0.000 2.128 365 F HA -0.126 4.400 4.527 -0.001 0.000 0.295 365 F C 1.623 177.292 175.800 -0.218 0.000 1.100 365 F CA 1.437 59.187 58.000 -0.417 0.000 1.260 365 F CB -0.062 38.594 39.000 -0.574 0.000 1.009 365 F HN 0.049 nan 8.300 nan 0.000 0.476 366 N N 0.032 118.714 118.700 -0.031 0.000 2.289 366 N HA -0.155 4.584 4.740 -0.002 0.000 0.184 366 N C 1.787 177.228 175.510 -0.115 0.000 1.016 366 N CA 0.636 53.654 53.050 -0.054 0.000 0.872 366 N CB -0.248 38.266 38.487 0.045 0.000 0.973 366 N HN 0.332 nan 8.380 nan 0.000 0.433 367 A N 0.890 123.639 122.820 -0.118 0.000 2.121 367 A HA -0.013 4.306 4.320 -0.002 0.000 0.218 367 A C 1.906 179.393 177.584 -0.161 0.000 1.154 367 A CA 0.676 52.647 52.037 -0.110 0.000 0.679 367 A CB -0.358 18.592 19.000 -0.084 0.000 0.795 367 A HN 0.211 nan 8.150 nan 0.000 0.458 368 L N -0.948 120.113 121.223 -0.269 0.000 2.552 368 L HA -0.011 4.329 4.340 -0.002 0.000 0.227 368 L C 0.374 177.054 176.870 -0.317 0.000 1.146 368 L CA 0.416 55.057 54.840 -0.331 0.000 0.858 368 L CB -0.538 41.215 42.059 -0.510 0.000 0.969 368 L HN 0.452 nan 8.230 nan 0.000 0.451 369 E N 0.470 120.527 120.200 -0.237 0.000 2.440 369 E HA -0.223 4.126 4.350 -0.002 0.000 0.246 369 E C -0.148 176.385 176.600 -0.113 0.000 1.165 369 E CA 0.050 56.371 56.400 -0.132 0.000 0.726 369 E CB -1.582 28.087 29.700 -0.052 0.000 1.271 369 E HN 0.470 nan 8.360 nan 0.000 0.397 370 L N 1.107 122.181 121.223 -0.247 0.000 2.461 370 L HA 0.114 4.453 4.340 -0.002 0.000 0.272 370 L C 1.022 177.878 176.870 -0.023 0.000 1.197 370 L CA 0.107 54.836 54.840 -0.186 0.000 0.836 370 L CB 0.143 42.000 42.059 -0.338 0.000 1.105 370 L HN 0.125 nan 8.230 nan 0.000 0.477 371 D N -0.797 119.635 120.400 0.053 0.000 2.494 371 D HA 0.130 4.769 4.640 -0.002 0.000 0.259 371 D C 0.293 176.577 176.300 -0.027 0.000 1.109 371 D CA -0.656 53.364 54.000 0.033 0.000 1.040 371 D CB 0.660 41.482 40.800 0.038 0.000 1.175 371 D HN 0.345 nan 8.370 nan 0.000 0.584 372 D N -0.634 119.757 120.400 -0.015 0.000 2.182 372 D HA -0.174 4.465 4.640 -0.002 0.000 0.201 372 D C 1.983 178.013 176.300 -0.451 0.000 0.986 372 D CA 1.878 55.804 54.000 -0.123 0.000 0.847 372 D CB -0.269 40.657 40.800 0.209 0.000 0.942 372 D HN 0.502 nan 8.370 nan 0.000 0.467 373 S N 1.056 116.401 115.700 -0.591 0.000 2.368 373 S HA -0.164 4.305 4.470 -0.002 0.000 0.225 373 S C 1.518 175.791 174.600 -0.545 0.000 1.030 373 S CA 1.050 58.633 58.200 -1.029 0.000 0.999 373 S CB -0.172 62.434 63.200 -0.990 0.000 0.844 373 S HN 0.106 nan 8.310 nan 0.000 0.459 374 D N 2.018 122.294 120.400 -0.207 0.000 2.097 374 D HA -0.002 4.637 4.640 -0.002 0.000 0.197 374 D C 2.064 178.338 176.300 -0.042 0.000 0.984 374 D CA 1.278 55.252 54.000 -0.043 0.000 0.826 374 D CB -0.409 40.418 40.800 0.044 0.000 0.973 374 D HN 0.465 nan 8.370 nan 0.000 0.460 375 I N 1.783 122.296 120.570 -0.095 0.000 2.226 375 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 375 I C 2.687 178.755 176.117 -0.082 0.000 1.100 375 I CA 1.178 62.481 61.300 0.005 0.000 1.374 375 I CB -0.377 37.625 38.000 0.004 0.000 1.057 375 I HN -0.006 nan 8.210 nan 0.000 0.413 376 S N 1.585 117.044 115.700 -0.401 0.000 2.365 376 S HA -0.195 4.274 4.470 -0.002 0.000 0.225 376 S C 1.985 176.679 174.600 0.156 0.000 1.039 376 S CA 1.234 59.337 58.200 -0.162 0.000 1.033 376 S CB -0.994 62.162 63.200 -0.073 0.000 0.887 376 S HN 0.420 nan 8.310 nan 0.000 0.447 377 L N -0.546 120.718 121.223 0.069 0.000 2.072 377 L HA 0.070 4.409 4.340 -0.002 0.000 0.205 377 L C 2.543 179.538 176.870 0.208 0.000 1.079 377 L CA 1.408 56.323 54.840 0.125 0.000 0.752 377 L CB -0.645 41.432 42.059 0.031 0.000 0.906 377 L HN 0.250 nan 8.230 nan 0.000 0.436 378 F N 0.588 120.583 119.950 0.075 0.000 2.091 378 F HA -0.234 4.292 4.527 -0.002 0.000 0.299 378 F C 2.273 178.142 175.800 0.115 0.000 1.103 378 F CA 1.645 59.711 58.000 0.110 0.000 1.228 378 F CB -0.398 38.684 39.000 0.137 0.000 0.984 378 F HN -0.251 nan 8.300 nan 0.000 0.477 379 V N 0.345 120.284 119.914 0.041 0.000 2.358 379 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 379 V C 2.753 178.920 176.094 0.122 0.000 1.047 379 V CA 1.657 63.928 62.300 -0.048 0.000 1.035 379 V CB -1.578 30.194 31.823 -0.085 0.000 0.658 379 V HN 0.477 nan 8.190 nan 0.000 0.452 380 A N 0.114 123.134 122.820 0.332 0.000 1.917 380 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 380 A C 2.391 180.031 177.584 0.093 0.000 1.182 380 A CA 2.401 54.599 52.037 0.268 0.000 0.633 380 A CB -0.741 18.389 19.000 0.217 0.000 0.819 380 A HN 0.593 nan 8.150 nan 0.000 0.448 381 A N -0.467 122.380 122.820 0.044 0.000 1.929 381 A HA 0.038 4.357 4.320 -0.002 0.000 0.216 381 A C 2.093 179.643 177.584 -0.057 0.000 1.176 381 A CA 1.216 53.260 52.037 0.013 0.000 0.628 381 A CB -0.530 18.501 19.000 0.052 0.000 0.816 381 A HN 0.476 nan 8.150 nan 0.000 0.444 382 I N -0.272 120.191 120.570 -0.179 0.000 2.151 382 I HA -0.312 3.858 4.170 -0.002 0.000 0.243 382 I C 2.311 178.394 176.117 -0.057 0.000 1.080 382 I CA 1.589 62.778 61.300 -0.183 0.000 1.339 382 I CB -0.252 37.562 38.000 -0.310 0.000 1.039 382 I HN 0.331 nan 8.210 nan 0.000 0.409 383 I N -0.193 120.374 120.570 -0.005 0.000 2.233 383 I HA -0.222 3.947 4.170 -0.002 0.000 0.243 383 I C 1.132 177.307 176.117 0.097 0.000 1.093 383 I CA 0.677 62.006 61.300 0.049 0.000 1.380 383 I CB -0.189 37.836 38.000 0.041 0.000 1.067 383 I HN 0.233 nan 8.210 nan 0.000 0.413 384 C N 1.862 121.214 119.300 0.087 0.000 2.756 384 C HA 0.227 4.686 4.460 -0.002 0.000 0.504 384 C C 0.594 175.613 174.990 0.048 0.000 1.028 384 C CA -1.190 57.888 59.018 0.099 0.000 1.167 384 C CB -1.839 25.953 27.740 0.087 0.000 1.444 384 C HN 0.486 nan 8.230 nan 0.000 0.577 385 C N 1.531 120.856 119.300 0.043 0.000 2.319 385 C HA 0.643 5.102 4.460 -0.002 0.000 0.323 385 C C 1.597 176.588 174.990 0.002 0.000 1.277 385 C CA -0.081 58.947 59.018 0.016 0.000 1.517 385 C CB -0.004 27.740 27.740 0.006 0.000 2.206 385 C HN 0.924 nan 8.230 nan 0.000 0.486 386 G N 2.889 111.686 108.800 -0.005 0.000 2.813 386 G HA2 0.003 3.962 3.960 -0.002 0.000 0.209 386 G HA3 0.003 3.962 3.960 -0.002 0.000 0.209 386 G C 0.523 175.408 174.900 -0.026 0.000 1.150 386 G CA 0.868 45.960 45.100 -0.013 0.000 0.785 386 G HN 0.925 nan 8.290 nan 0.000 0.535 387 D N -0.640 119.737 120.400 -0.039 0.000 2.462 387 D HA 0.135 4.774 4.640 -0.002 0.000 0.221 387 D C 0.674 176.901 176.300 -0.122 0.000 1.173 387 D CA -0.632 53.330 54.000 -0.062 0.000 0.831 387 D CB 0.353 41.124 40.800 -0.048 0.000 1.001 387 D HN -0.141 nan 8.370 nan 0.000 0.499 388 R N 1.731 122.147 120.500 -0.139 0.000 2.537 388 R HA 0.251 4.590 4.340 -0.002 0.000 0.280 388 R C -2.315 173.795 176.300 -0.316 0.000 1.058 388 R CA -1.869 54.059 56.100 -0.288 0.000 1.057 388 R CB -0.629 29.567 30.300 -0.172 0.000 0.973 388 R HN 0.145 nan 8.270 nan 0.000 0.438 389 P HA 0.050 nan 4.420 nan 0.000 0.268 389 P C 0.542 177.757 177.300 -0.141 0.000 1.205 389 P CA 0.459 63.380 63.100 -0.299 0.000 0.771 389 P CB 0.527 32.016 31.700 -0.352 0.000 0.858 390 G N 1.755 110.526 108.800 -0.050 0.000 2.147 390 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.244 390 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.244 390 G C -0.080 174.825 174.900 0.009 0.000 1.005 390 G CA -0.442 44.661 45.100 0.006 0.000 0.713 390 G HN 0.461 nan 8.290 nan 0.000 0.515 391 L N -0.036 121.179 121.223 -0.013 0.000 2.416 391 L HA 0.329 4.668 4.340 -0.002 0.000 0.272 391 L C 2.045 178.914 176.870 -0.002 0.000 1.161 391 L CA -0.583 54.253 54.840 -0.006 0.000 0.845 391 L CB 0.799 42.848 42.059 -0.017 0.000 1.119 391 L HN 0.136 nan 8.230 nan 0.000 0.464 392 L N 2.476 123.699 121.223 0.000 0.000 2.062 392 L HA -0.010 4.330 4.340 -0.002 0.000 0.202 392 L C 1.229 178.101 176.870 0.003 0.000 1.079 392 L CA 0.976 55.816 54.840 0.001 0.000 0.755 392 L CB -0.157 41.900 42.059 -0.003 0.000 0.913 392 L HN 0.657 nan 8.230 nan 0.000 0.445 393 N N 0.266 118.970 118.700 0.007 0.000 3.229 393 N HA 0.124 4.863 4.740 -0.002 0.000 0.275 393 N C 0.948 176.478 175.510 0.033 0.000 1.225 393 N CA -0.367 52.698 53.050 0.024 0.000 1.119 393 N CB 0.800 39.310 38.487 0.038 0.000 1.392 393 N HN -0.024 nan 8.380 nan 0.000 0.520 394 V N 1.569 121.493 119.914 0.017 0.000 2.324 394 V HA -0.218 3.901 4.120 -0.002 0.000 0.250 394 V C 2.442 178.548 176.094 0.021 0.000 1.060 394 V CA 2.251 64.557 62.300 0.010 0.000 1.042 394 V CB -0.779 31.046 31.823 0.002 0.000 0.650 394 V HN 0.692 nan 8.190 nan 0.000 0.450 395 G N -1.217 107.605 108.800 0.036 0.000 2.459 395 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.217 395 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.217 395 G C 1.563 176.510 174.900 0.078 0.000 1.183 395 G CA 1.163 46.291 45.100 0.047 0.000 0.776 395 G HN 0.627 nan 8.290 nan 0.000 0.552 396 H N 0.416 119.481 119.070 -0.009 0.000 2.353 396 H HA 0.009 4.564 4.556 -0.002 0.000 0.300 396 H C 2.633 177.960 175.328 -0.001 0.000 1.090 396 H CA 1.270 57.313 56.048 -0.008 0.000 1.327 396 H CB 0.029 29.779 29.762 -0.020 0.000 1.383 396 H HN 0.373 nan 8.280 nan 0.000 0.508 397 I N 0.753 121.258 120.570 -0.107 0.000 2.353 397 I HA -0.198 3.971 4.170 -0.002 0.000 0.248 397 I C 2.359 178.425 176.117 -0.085 0.000 1.119 397 I CA 1.015 62.230 61.300 -0.141 0.000 1.417 397 I CB -0.261 37.705 38.000 -0.057 0.000 1.078 397 I HN 0.291 nan 8.210 nan 0.000 0.421 398 E N 0.770 120.947 120.200 -0.038 0.000 2.160 398 E HA -0.261 4.088 4.350 -0.002 0.000 0.195 398 E C 2.021 178.611 176.600 -0.017 0.000 0.991 398 E CA 1.191 57.583 56.400 -0.013 0.000 0.810 398 E CB 0.083 29.785 29.700 0.004 0.000 0.742 398 E HN 0.219 nan 8.360 nan 0.000 0.466 399 K N 0.193 120.571 120.400 -0.037 0.000 2.044 399 K HA 0.019 4.338 4.320 -0.002 0.000 0.204 399 K C 1.931 178.500 176.600 -0.052 0.000 1.049 399 K CA 0.933 57.206 56.287 -0.024 0.000 0.945 399 K CB -0.065 32.444 32.500 0.016 0.000 0.724 399 K HN 0.049 nan 8.250 nan 0.000 0.440 400 M N 0.289 119.799 119.600 -0.150 0.000 2.088 400 M HA -0.326 4.153 4.480 -0.002 0.000 0.256 400 M C 2.416 178.700 176.300 -0.027 0.000 1.071 400 M CA 1.974 57.201 55.300 -0.121 0.000 1.097 400 M CB -0.392 32.085 32.600 -0.204 0.000 1.315 400 M HN 0.262 nan 8.290 nan 0.000 0.406 401 Q N 0.407 120.198 119.800 -0.015 0.000 2.050 401 Q HA -0.252 4.087 4.340 -0.002 0.000 0.202 401 Q C 1.841 177.877 176.000 0.060 0.000 0.980 401 Q CA 2.015 57.836 55.803 0.030 0.000 0.840 401 Q CB -0.142 28.614 28.738 0.030 0.000 0.898 401 Q HN 0.523 nan 8.270 nan 0.000 0.424 402 E N -0.836 119.394 120.200 0.049 0.000 2.097 402 E HA -0.218 4.131 4.350 -0.002 0.000 0.196 402 E C 1.831 178.488 176.600 0.096 0.000 1.000 402 E CA 1.364 57.805 56.400 0.068 0.000 0.804 402 E CB -0.438 29.283 29.700 0.036 0.000 0.740 402 E HN 0.555 nan 8.360 nan 0.000 0.454 403 G N 0.930 109.776 108.800 0.077 0.000 2.421 403 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.216 403 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.216 403 G C 1.574 176.552 174.900 0.131 0.000 1.171 403 G CA 1.095 46.261 45.100 0.110 0.000 0.775 403 G HN 0.269 nan 8.290 nan 0.000 0.543 404 I N 0.322 120.952 120.570 0.099 0.000 2.202 404 I HA -0.126 4.043 4.170 -0.002 0.000 0.242 404 I C 2.780 178.975 176.117 0.130 0.000 1.091 404 I CA 0.450 61.808 61.300 0.098 0.000 1.368 404 I CB -0.318 37.732 38.000 0.084 0.000 1.058 404 I HN 0.014 nan 8.210 nan 0.000 0.410 405 V N 0.695 120.708 119.914 0.166 0.000 2.392 405 V HA -0.351 3.768 4.120 -0.002 0.000 0.249 405 V C 2.494 178.693 176.094 0.175 0.000 1.059 405 V CA 2.289 64.732 62.300 0.238 0.000 1.051 405 V CB -1.102 30.887 31.823 0.277 0.000 0.658 405 V HN 0.561 nan 8.190 nan 0.000 0.455 406 H N 0.009 119.108 119.070 0.048 0.000 2.293 406 H HA -0.128 4.427 4.556 -0.002 0.000 0.300 406 H C 2.272 177.587 175.328 -0.022 0.000 1.082 406 H CA 2.155 58.193 56.048 -0.017 0.000 1.308 406 H CB 0.161 29.922 29.762 -0.002 0.000 1.375 406 H HN 0.287 nan 8.280 nan 0.000 0.495 407 V N 1.507 121.325 119.914 -0.159 0.000 2.490 407 V HA -0.229 3.890 4.120 -0.002 0.000 0.250 407 V C 2.814 178.862 176.094 -0.076 0.000 1.061 407 V CA 1.371 63.565 62.300 -0.177 0.000 1.064 407 V CB -0.634 31.165 31.823 -0.040 0.000 0.670 407 V HN 0.315 nan 8.190 nan 0.000 0.461 408 L N 0.336 121.564 121.223 0.008 0.000 2.056 408 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 408 L C 2.526 179.428 176.870 0.054 0.000 1.078 408 L CA 1.945 56.843 54.840 0.097 0.000 0.749 408 L CB -0.744 41.444 42.059 0.214 0.000 0.901 408 L HN 0.165 nan 8.230 nan 0.000 0.433 409 R N -0.472 119.941 120.500 -0.146 0.000 2.080 409 R HA -0.181 4.158 4.340 -0.002 0.000 0.236 409 R C 2.333 178.493 176.300 -0.234 0.000 1.137 409 R CA 2.236 58.073 56.100 -0.438 0.000 0.943 409 R CB -0.516 29.308 30.300 -0.793 0.000 0.846 409 R HN 0.460 nan 8.270 nan 0.000 0.431 410 L N -0.776 120.313 121.223 -0.223 0.000 2.046 410 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 410 L C 2.586 179.409 176.870 -0.078 0.000 1.077 410 L CA 1.762 56.502 54.840 -0.166 0.000 0.747 410 L CB -0.538 41.386 42.059 -0.225 0.000 0.896 410 L HN 0.377 nan 8.230 nan 0.000 0.432 411 H N -0.047 118.960 119.070 -0.105 0.000 2.353 411 H HA -0.132 4.424 4.556 -0.001 0.000 0.300 411 H C 2.155 177.470 175.328 -0.022 0.000 1.090 411 H CA 1.615 57.625 56.048 -0.063 0.000 1.327 411 H CB 0.042 29.773 29.762 -0.052 0.000 1.383 411 H HN 0.152 nan 8.280 nan 0.000 0.508 412 L N -0.082 121.174 121.223 0.056 0.000 2.083 412 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 412 L C 2.599 179.476 176.870 0.011 0.000 1.083 412 L CA 1.341 56.234 54.840 0.089 0.000 0.752 412 L CB -0.471 41.662 42.059 0.123 0.000 0.899 412 L HN 0.400 nan 8.230 nan 0.000 0.433 413 Q N -0.244 119.526 119.800 -0.050 0.000 2.096 413 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 413 Q C 2.489 178.430 176.000 -0.099 0.000 0.982 413 Q CA 2.119 57.880 55.803 -0.071 0.000 0.850 413 Q CB -0.091 28.594 28.738 -0.089 0.000 0.901 413 Q HN 0.637 nan 8.270 nan 0.000 0.422 414 S N -0.259 115.350 115.700 -0.151 0.000 2.406 414 S HA -0.051 4.418 4.470 -0.002 0.000 0.224 414 S C 1.597 176.052 174.600 -0.241 0.000 1.030 414 S CA 0.978 59.072 58.200 -0.177 0.000 0.958 414 S CB -0.147 62.946 63.200 -0.179 0.000 0.811 414 S HN 0.227 nan 8.310 nan 0.000 0.489 415 N N 1.296 119.786 118.700 -0.350 0.000 2.300 415 N HA -0.021 4.718 4.740 -0.002 0.000 0.179 415 N C 0.066 175.228 175.510 -0.579 0.000 1.016 415 N CA 0.886 53.648 53.050 -0.480 0.000 0.876 415 N CB -0.047 38.075 38.487 -0.608 0.000 0.979 415 N HN 0.566 nan 8.380 nan 0.000 0.432 416 H N -1.591 117.394 119.070 -0.142 0.000 2.511 416 H HA 0.246 4.802 4.556 -0.001 0.000 0.228 416 H C -1.932 173.343 175.328 -0.089 0.000 1.424 416 H CA -1.190 54.797 56.048 -0.101 0.000 1.321 416 H CB 1.446 31.155 29.762 -0.088 0.000 1.720 416 H HN 0.222 nan 8.280 nan 0.000 0.512 417 P HA -0.117 nan 4.420 nan 0.000 0.218 417 P C 1.074 178.353 177.300 -0.036 0.000 1.149 417 P CA 1.080 64.154 63.100 -0.043 0.000 0.817 417 P CB 0.520 32.183 31.700 -0.062 0.000 0.785 418 D N -1.218 119.170 120.400 -0.021 0.000 2.224 418 D HA -0.081 4.558 4.640 -0.002 0.000 0.205 418 D C 0.572 176.858 176.300 -0.022 0.000 0.965 418 D CA 1.062 55.048 54.000 -0.022 0.000 0.852 418 D CB -0.618 40.174 40.800 -0.013 0.000 0.947 418 D HN 0.141 nan 8.370 nan 0.000 0.494 419 D N 0.918 121.315 120.400 -0.005 0.000 2.441 419 D HA 0.024 4.663 4.640 -0.002 0.000 0.221 419 D C 1.297 177.569 176.300 -0.046 0.000 1.156 419 D CA -0.251 53.742 54.000 -0.012 0.000 0.896 419 D CB 0.423 41.216 40.800 -0.012 0.000 1.028 419 D HN -0.109 nan 8.370 nan 0.000 0.509 420 I N 2.435 122.931 120.570 -0.123 0.000 2.315 420 I HA -0.176 3.994 4.170 -0.002 0.000 0.248 420 I C 1.430 177.349 176.117 -0.331 0.000 1.117 420 I CA 0.759 61.883 61.300 -0.294 0.000 1.404 420 I CB -0.600 37.090 38.000 -0.516 0.000 1.071 420 I HN 0.299 nan 8.210 nan 0.000 0.419 421 F N 0.170 120.130 119.950 0.017 0.000 2.693 421 F HA 0.126 4.653 4.527 -0.001 0.000 0.303 421 F C 1.850 177.657 175.800 0.010 0.000 1.097 421 F CA -0.305 57.710 58.000 0.024 0.000 1.330 421 F CB -0.485 38.517 39.000 0.004 0.000 1.067 421 F HN -0.084 nan 8.300 nan 0.000 0.565 422 L N 0.034 121.326 121.223 0.114 0.000 1.990 422 L HA -0.258 4.082 4.340 -0.002 0.000 0.213 422 L C 2.353 179.265 176.870 0.070 0.000 1.072 422 L CA 1.890 56.744 54.840 0.023 0.000 0.755 422 L CB -1.168 40.850 42.059 -0.069 0.000 0.889 422 L HN 0.214 nan 8.230 nan 0.000 0.432 423 F N 1.108 121.062 119.950 0.006 0.000 2.025 423 F HA -0.170 4.356 4.527 -0.001 0.000 0.297 423 F C -0.422 175.420 175.800 0.070 0.000 1.132 423 F CA 2.148 60.170 58.000 0.037 0.000 1.191 423 F CB -1.995 37.034 39.000 0.048 0.000 0.963 423 F HN 0.150 nan 8.300 nan 0.000 0.481 424 P HA -0.201 nan 4.420 nan 0.000 0.218 424 P C 1.221 178.467 177.300 -0.089 0.000 1.146 424 P CA 2.274 65.315 63.100 -0.098 0.000 0.813 424 P CB -0.167 31.610 31.700 0.129 0.000 0.778 425 K N -0.839 119.538 120.400 -0.038 0.000 2.062 425 K HA -0.044 4.275 4.320 -0.002 0.000 0.205 425 K C 2.118 178.668 176.600 -0.083 0.000 1.051 425 K CA 1.024 57.276 56.287 -0.058 0.000 0.941 425 K CB -0.731 31.736 32.500 -0.055 0.000 0.719 425 K HN 0.186 nan 8.250 nan 0.000 0.440 426 L N 0.779 121.923 121.223 -0.132 0.000 1.989 426 L HA -0.249 4.090 4.340 -0.002 0.000 0.211 426 L C 2.363 179.248 176.870 0.026 0.000 1.071 426 L CA 1.018 55.776 54.840 -0.137 0.000 0.749 426 L CB -0.534 41.410 42.059 -0.192 0.000 0.890 426 L HN 0.126 nan 8.230 nan 0.000 0.431 427 L N -0.318 120.846 121.223 -0.097 0.000 2.051 427 L HA -0.300 4.039 4.340 -0.002 0.000 0.214 427 L C 2.638 179.525 176.870 0.028 0.000 1.076 427 L CA 1.773 56.575 54.840 -0.064 0.000 0.758 427 L CB -0.798 41.114 42.059 -0.244 0.000 0.890 427 L HN 0.304 nan 8.230 nan 0.000 0.433 428 Q N -0.365 119.440 119.800 0.008 0.000 2.096 428 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 428 Q C 2.097 178.174 176.000 0.128 0.000 0.982 428 Q CA 1.640 57.470 55.803 0.046 0.000 0.850 428 Q CB -0.081 28.665 28.738 0.013 0.000 0.901 428 Q HN 0.257 nan 8.270 nan 0.000 0.422 429 K N -0.167 120.344 120.400 0.185 0.000 2.097 429 K HA -0.092 4.228 4.320 -0.002 0.000 0.206 429 K C 2.107 178.954 176.600 0.411 0.000 1.049 429 K CA 1.439 57.940 56.287 0.357 0.000 0.933 429 K CB -0.448 32.305 32.500 0.422 0.000 0.717 429 K HN 0.405 nan 8.250 nan 0.000 0.442 430 M N 0.344 120.178 119.600 0.390 0.000 2.080 430 M HA -0.175 4.304 4.480 -0.002 0.000 0.260 430 M C 2.378 178.757 176.300 0.131 0.000 1.068 430 M CA 1.978 57.430 55.300 0.253 0.000 1.109 430 M CB -0.581 32.125 32.600 0.176 0.000 1.342 430 M HN 0.138 nan 8.290 nan 0.000 0.405 431 A N 0.159 123.047 122.820 0.113 0.000 1.969 431 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 431 A C 1.608 179.241 177.584 0.081 0.000 1.169 431 A CA 1.855 53.937 52.037 0.074 0.000 0.635 431 A CB -0.623 18.411 19.000 0.057 0.000 0.810 431 A HN 0.406 nan 8.150 nan 0.000 0.445 432 D N -0.003 120.477 120.400 0.134 0.000 2.144 432 D HA -0.081 4.558 4.640 -0.002 0.000 0.200 432 D C 1.851 178.184 176.300 0.054 0.000 0.978 432 D CA 0.798 54.889 54.000 0.153 0.000 0.833 432 D CB -0.275 40.715 40.800 0.317 0.000 0.961 432 D HN 0.444 nan 8.370 nan 0.000 0.470 433 L N 0.361 121.589 121.223 0.007 0.000 2.056 433 L HA -0.089 4.250 4.340 -0.002 0.000 0.207 433 L C 2.521 179.354 176.870 -0.061 0.000 1.078 433 L CA 0.962 55.706 54.840 -0.161 0.000 0.749 433 L CB -0.131 41.840 42.059 -0.147 0.000 0.901 433 L HN -0.055 nan 8.230 nan 0.000 0.433 434 R N -0.467 120.029 120.500 -0.006 0.000 2.096 434 R HA -0.272 4.067 4.340 -0.002 0.000 0.240 434 R C 2.281 178.590 176.300 0.015 0.000 1.139 434 R CA 1.866 57.974 56.100 0.013 0.000 0.952 434 R CB -0.460 29.849 30.300 0.016 0.000 0.854 434 R HN 0.254 nan 8.270 nan 0.000 0.436 435 Q N 1.084 120.891 119.800 0.011 0.000 2.079 435 Q HA -0.116 4.223 4.340 -0.002 0.000 0.200 435 Q C 1.966 177.962 176.000 -0.007 0.000 0.974 435 Q CA 1.280 57.090 55.803 0.011 0.000 0.840 435 Q CB -0.321 28.430 28.738 0.022 0.000 0.898 435 Q HN 0.256 nan 8.270 nan 0.000 0.430 436 L N -0.602 120.592 121.223 -0.048 0.000 2.012 436 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 436 L C 2.120 178.954 176.870 -0.060 0.000 1.073 436 L CA 1.573 56.345 54.840 -0.114 0.000 0.748 436 L CB -0.580 41.314 42.059 -0.275 0.000 0.891 436 L HN 0.161 nan 8.230 nan 0.000 0.431 437 V N -1.158 118.775 119.914 0.032 0.000 2.358 437 V HA -0.289 3.830 4.120 -0.002 0.000 0.246 437 V C 2.443 178.610 176.094 0.121 0.000 1.047 437 V CA 2.158 64.546 62.300 0.146 0.000 1.035 437 V CB -1.004 30.914 31.823 0.157 0.000 0.658 437 V HN 0.534 nan 8.190 nan 0.000 0.452 438 T N -0.085 114.511 114.554 0.069 0.000 2.684 438 T HA -0.224 4.126 4.350 -0.002 0.000 0.267 438 T C 1.806 176.528 174.700 0.036 0.000 1.036 438 T CA 1.892 64.025 62.100 0.055 0.000 1.148 438 T CB -0.268 68.623 68.868 0.037 0.000 0.863 438 T HN 0.624 nan 8.240 nan 0.000 0.436 439 E N -0.106 120.104 120.200 0.018 0.000 2.077 439 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 439 E C 2.090 178.674 176.600 -0.028 0.000 0.989 439 E CA 1.243 57.636 56.400 -0.011 0.000 0.800 439 E CB -0.210 29.477 29.700 -0.021 0.000 0.746 439 E HN 0.635 nan 8.360 nan 0.000 0.452 440 H N 0.683 119.696 119.070 -0.095 0.000 2.321 440 H HA -0.022 4.533 4.556 -0.001 0.000 0.300 440 H C 1.984 177.245 175.328 -0.111 0.000 1.087 440 H CA 1.823 57.804 56.048 -0.112 0.000 1.319 440 H CB -0.104 29.585 29.762 -0.122 0.000 1.379 440 H HN 0.142 nan 8.280 nan 0.000 0.501 441 A N 0.424 123.220 122.820 -0.040 0.000 1.940 441 A HA -0.267 4.053 4.320 -0.002 0.000 0.219 441 A C 2.377 179.808 177.584 -0.255 0.000 1.176 441 A CA 1.898 53.833 52.037 -0.170 0.000 0.631 441 A CB -0.828 18.230 19.000 0.097 0.000 0.814 441 A HN 0.722 nan 8.150 nan 0.000 0.446 442 Q N -1.037 118.675 119.800 -0.146 0.000 2.046 442 Q HA -0.164 4.175 4.340 -0.002 0.000 0.200 442 Q C 1.998 177.885 176.000 -0.188 0.000 0.975 442 Q CA 1.646 57.372 55.803 -0.129 0.000 0.836 442 Q CB -0.238 28.458 28.738 -0.070 0.000 0.896 442 Q HN 0.510 nan 8.270 nan 0.000 0.428 443 L N 0.246 121.334 121.223 -0.226 0.000 2.083 443 L HA -0.124 4.215 4.340 -0.002 0.000 0.209 443 L C 2.163 178.855 176.870 -0.296 0.000 1.083 443 L CA 1.359 56.050 54.840 -0.249 0.000 0.752 443 L CB -0.606 41.308 42.059 -0.243 0.000 0.899 443 L HN 0.112 nan 8.230 nan 0.000 0.433 444 V N -0.444 119.235 119.914 -0.392 0.000 2.343 444 V HA -0.311 3.808 4.120 -0.002 0.000 0.247 444 V C 2.590 178.528 176.094 -0.259 0.000 1.051 444 V CA 1.831 63.934 62.300 -0.327 0.000 1.036 444 V CB -0.623 30.848 31.823 -0.586 0.000 0.654 444 V HN 0.592 nan 8.190 nan 0.000 0.451 445 Q N 0.215 119.844 119.800 -0.285 0.000 2.119 445 Q HA -0.142 4.198 4.340 -0.002 0.000 0.201 445 Q C 1.915 177.821 176.000 -0.157 0.000 0.972 445 Q CA 1.894 57.580 55.803 -0.195 0.000 0.847 445 Q CB -0.421 28.223 28.738 -0.158 0.000 0.903 445 Q HN 0.643 nan 8.270 nan 0.000 0.433 446 I N -0.168 120.297 120.570 -0.174 0.000 2.163 446 I HA -0.281 3.888 4.170 -0.002 0.000 0.243 446 I C 2.079 178.072 176.117 -0.206 0.000 1.085 446 I CA 1.181 62.380 61.300 -0.168 0.000 1.347 446 I CB -0.257 37.641 38.000 -0.170 0.000 1.044 446 I HN 0.254 nan 8.210 nan 0.000 0.408 447 I N 0.352 120.753 120.570 -0.281 0.000 2.226 447 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 447 I C 2.619 178.562 176.117 -0.290 0.000 1.100 447 I CA 1.338 62.400 61.300 -0.397 0.000 1.374 447 I CB -0.380 37.237 38.000 -0.638 0.000 1.057 447 I HN 0.172 nan 8.210 nan 0.000 0.413 448 K N 0.970 121.255 120.400 -0.192 0.000 2.032 448 K HA -0.213 4.106 4.320 -0.002 0.000 0.209 448 K C 1.972 178.523 176.600 -0.081 0.000 1.048 448 K CA 1.423 57.652 56.287 -0.096 0.000 0.927 448 K CB 0.130 32.605 32.500 -0.041 0.000 0.712 448 K HN 0.072 nan 8.250 nan 0.000 0.441 449 K N -0.436 119.912 120.400 -0.088 0.000 2.365 449 K HA -0.021 4.298 4.320 -0.002 0.000 0.197 449 K C 1.794 178.355 176.600 -0.066 0.000 1.042 449 K CA 1.399 57.648 56.287 -0.064 0.000 0.987 449 K CB 0.329 32.794 32.500 -0.059 0.000 0.779 449 K HN 0.434 nan 8.250 nan 0.000 0.484 450 T N -2.414 112.086 114.554 -0.090 0.000 2.975 450 T HA 0.183 4.532 4.350 -0.002 0.000 0.257 450 T C 0.260 174.918 174.700 -0.069 0.000 1.003 450 T CA -0.388 61.665 62.100 -0.077 0.000 0.932 450 T CB 0.539 69.355 68.868 -0.086 0.000 1.087 450 T HN -0.171 nan 8.240 nan 0.000 0.512 451 E N 2.223 122.372 120.200 -0.086 0.000 2.151 451 E HA 0.363 4.713 4.350 -0.002 0.000 0.275 451 E C 0.634 177.210 176.600 -0.041 0.000 0.936 451 E CA -0.109 56.261 56.400 -0.050 0.000 0.777 451 E CB 1.998 31.674 29.700 -0.040 0.000 1.108 451 E HN 0.402 nan 8.360 nan 0.000 0.401 452 S N 1.647 117.335 115.700 -0.020 0.000 2.402 452 S HA -0.104 4.365 4.470 -0.002 0.000 0.229 452 S C 0.677 175.274 174.600 -0.005 0.000 1.021 452 S CA 0.780 58.972 58.200 -0.012 0.000 0.974 452 S CB 0.070 63.265 63.200 -0.009 0.000 0.800 452 S HN 0.335 nan 8.310 nan 0.000 0.484 453 D N 2.069 122.466 120.400 -0.005 0.000 2.894 453 D HA 0.536 5.175 4.640 -0.002 0.000 0.248 453 D C -0.233 176.082 176.300 0.025 0.000 1.291 453 D CA 0.111 54.115 54.000 0.007 0.000 0.840 453 D CB 0.549 41.345 40.800 -0.006 0.000 1.044 453 D HN 0.481 nan 8.370 nan 0.000 0.484 454 A N 0.508 123.336 122.820 0.013 0.000 3.317 454 A HA 0.618 4.937 4.320 -0.002 0.000 0.307 454 A C 0.349 178.016 177.584 0.138 0.000 1.003 454 A CA -0.570 51.465 52.037 -0.004 0.000 0.882 454 A CB 0.316 19.117 19.000 -0.331 0.000 1.136 454 A HN 0.173 nan 8.150 nan 0.000 0.488 455 A N 0.837 123.786 122.820 0.215 0.000 2.332 455 A HA 0.747 5.066 4.320 -0.002 0.000 0.258 455 A C -0.160 177.621 177.584 0.329 0.000 1.087 455 A CA -0.137 52.030 52.037 0.216 0.000 0.802 455 A CB 0.346 19.436 19.000 0.151 0.000 1.042 455 A HN 0.717 nan 8.150 nan 0.000 0.489 456 L N 1.011 122.386 121.223 0.252 0.000 2.317 456 L HA 0.288 4.627 4.340 -0.002 0.000 0.281 456 L C 0.349 177.347 176.870 0.213 0.000 1.024 456 L CA -0.741 54.249 54.840 0.250 0.000 0.810 456 L CB 1.451 43.656 42.059 0.244 0.000 1.240 456 L HN 0.956 nan 8.230 nan 0.000 0.427 457 H N 5.194 124.330 119.070 0.110 0.000 3.115 457 H HA -0.051 4.504 4.556 -0.001 0.000 0.324 457 H C -1.476 173.897 175.328 0.075 0.000 1.007 457 H CA -0.414 55.680 56.048 0.076 0.000 1.385 457 H CB 0.972 30.753 29.762 0.031 0.000 1.351 457 H HN 0.324 nan 8.280 nan 0.000 0.592 458 P HA -0.227 nan 4.420 nan 0.000 0.217 458 P C 1.576 178.976 177.300 0.167 0.000 1.148 458 P CA 0.856 63.990 63.100 0.057 0.000 0.828 458 P CB 0.221 31.893 31.700 -0.047 0.000 0.783 459 L N -0.375 121.065 121.223 0.362 0.000 2.027 459 L HA -0.105 4.234 4.340 -0.002 0.000 0.206 459 L C 2.556 179.478 176.870 0.086 0.000 1.074 459 L CA 1.661 56.610 54.840 0.183 0.000 0.745 459 L CB -1.402 40.722 42.059 0.108 0.000 0.898 459 L HN -0.187 nan 8.230 nan 0.000 0.433 460 L N -0.768 120.533 121.223 0.129 0.000 2.083 460 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 460 L C 2.613 179.617 176.870 0.224 0.000 1.083 460 L CA 1.471 56.386 54.840 0.126 0.000 0.752 460 L CB -0.784 41.410 42.059 0.226 0.000 0.899 460 L HN 0.419 nan 8.230 nan 0.000 0.433 461 Q N 0.857 120.795 119.800 0.231 0.000 2.124 461 Q HA -0.219 4.120 4.340 -0.002 0.000 0.202 461 Q C 1.909 177.995 176.000 0.143 0.000 0.977 461 Q CA 1.675 57.607 55.803 0.215 0.000 0.850 461 Q CB -0.083 28.749 28.738 0.156 0.000 0.901 461 Q HN 0.434 nan 8.270 nan 0.000 0.429 462 E N -0.234 120.017 120.200 0.085 0.000 2.038 462 E HA -0.192 4.158 4.350 -0.002 0.000 0.195 462 E C 1.978 178.572 176.600 -0.011 0.000 1.000 462 E CA 1.582 58.003 56.400 0.034 0.000 0.803 462 E CB -0.212 29.496 29.700 0.013 0.000 0.750 462 E HN 0.454 nan 8.360 nan 0.000 0.448 463 I N -0.070 120.465 120.570 -0.058 0.000 2.179 463 I HA -0.284 3.885 4.170 -0.002 0.000 0.242 463 I C 1.927 177.955 176.117 -0.148 0.000 1.088 463 I CA 1.159 62.357 61.300 -0.171 0.000 1.357 463 I CB -0.179 37.668 38.000 -0.256 0.000 1.051 463 I HN 0.145 nan 8.210 nan 0.000 0.409 464 Y N 0.518 120.842 120.300 0.040 0.000 2.439 464 Y HA -0.012 4.537 4.550 -0.001 0.000 0.292 464 Y C 1.527 177.433 175.900 0.009 0.000 1.130 464 Y CA 0.198 58.313 58.100 0.026 0.000 1.254 464 Y CB -0.487 38.000 38.460 0.044 0.000 1.000 464 Y HN 0.067 nan 8.280 nan 0.000 0.554 465 R N 1.390 121.978 120.500 0.147 0.000 2.570 465 R HA -0.048 4.291 4.340 -0.002 0.000 0.277 465 R C -0.184 176.168 176.300 0.086 0.000 1.039 465 R CA 0.630 56.793 56.100 0.105 0.000 1.065 465 R CB -0.031 30.315 30.300 0.076 0.000 0.964 465 R HN 0.273 nan 8.270 nan 0.000 0.428 466 D N 2.327 122.801 120.400 0.122 0.000 3.076 466 D HA -0.262 4.377 4.640 -0.002 0.000 0.218 466 D C 0.533 176.968 176.300 0.225 0.000 1.156 466 D CA 1.572 55.674 54.000 0.171 0.000 0.921 466 D CB -0.959 39.933 40.800 0.153 0.000 1.113 466 D HN 0.669 nan 8.370 nan 0.000 0.418 467 M N -0.956 118.751 119.600 0.180 0.000 2.115 467 M HA -0.027 4.452 4.480 -0.002 0.000 0.261 467 M C 0.823 177.146 176.300 0.039 0.000 1.079 467 M CA 1.164 56.543 55.300 0.132 0.000 1.143 467 M CB 0.070 32.739 32.600 0.115 0.000 1.332 467 M HN 0.249 nan 8.290 nan 0.000 0.421 468 Y N 0.000 120.369 120.300 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 58.149 58.100 0.082 0.000 1.940 468 Y CB 0.000 38.498 38.460 0.064 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758