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 2hz4_1_C DATA FIRST_RESID 234 DATA SEQUENCE KWEMERTDIT MKHKLXXXXX GEVYEGVWKK YXXTVAVKTL KXDTMEVEEF DATA SEQUENCE LKEAAVMKEI KHPNLVQLLG VCTREPPFYI ITEFMTYGNL LDYLRECNRQ DATA SEQUENCE EVNAVVLLYM ATQISSAMEY LEKKNFIHRD LAARNCLVGE NHLVKVADFG DATA SEQUENCE LSRLMTGDTY TAHAGAKFPI KWTAPESLAY NKFSIKSDVW AFGVLLWEIA DATA SEQUENCE TYGMSPYPGI DLSQVYELLE KDYRMERPEG CPEKVYELMR ACWQWNPSDR DATA SEQUENCE PSFAEIHQAF ETMFQES 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 234 K HA 0.000 nan 4.320 nan 0.000 0.191 234 K C 0.000 176.645 176.600 0.074 0.000 0.988 234 K CA 0.000 56.346 56.287 0.099 0.000 0.838 234 K CB 0.000 32.588 32.500 0.146 0.000 1.064 235 W N 1.500 122.832 121.300 0.052 0.000 3.353 235 W HA 0.164 4.855 4.660 0.051 0.000 0.304 235 W C 0.159 176.738 176.519 0.101 0.000 1.273 235 W CA -0.212 57.180 57.345 0.079 0.000 1.773 235 W CB 0.429 29.926 29.460 0.061 0.000 1.095 235 W HN 0.221 nan 8.180 nan 0.000 0.676 236 E N 1.577 121.934 120.200 0.262 0.000 2.354 236 E HA 0.384 4.764 4.350 0.051 0.000 0.269 236 E C 0.169 176.872 176.600 0.172 0.000 1.036 236 E CA -0.006 56.509 56.400 0.191 0.000 0.876 236 E CB 0.968 30.751 29.700 0.140 0.000 1.009 236 E HN 0.199 nan 8.360 nan 0.000 0.416 237 M N -0.618 119.062 119.600 0.133 0.000 2.664 237 M HA 0.492 5.002 4.480 0.051 0.000 0.279 237 M C -0.555 175.767 176.300 0.037 0.000 1.275 237 M CA -1.214 54.147 55.300 0.102 0.000 0.829 237 M CB 1.815 34.458 32.600 0.071 0.000 1.727 237 M HN -0.003 nan 8.290 nan 0.000 0.459 238 E N 1.261 121.472 120.200 0.019 0.000 2.194 238 E HA 0.254 4.634 4.350 0.051 0.000 0.284 238 E C 0.864 177.435 176.600 -0.047 0.000 1.035 238 E CA -0.226 56.174 56.400 0.000 0.000 0.836 238 E CB 1.006 30.715 29.700 0.015 0.000 1.070 238 E HN 0.725 nan 8.360 nan 0.000 0.401 239 R N 2.917 123.407 120.500 -0.016 0.000 2.127 239 R HA -0.135 4.235 4.340 0.051 0.000 0.238 239 R C 1.024 177.307 176.300 -0.029 0.000 1.134 239 R CA 1.817 57.924 56.100 0.011 0.000 0.975 239 R CB -0.764 29.593 30.300 0.095 0.000 0.865 239 R HN 0.494 nan 8.270 nan 0.000 0.447 240 T N 1.557 116.093 114.554 -0.029 0.000 2.721 240 T HA -0.171 4.209 4.350 0.051 0.000 0.268 240 T C 0.928 175.596 174.700 -0.053 0.000 1.038 240 T CA 1.950 64.030 62.100 -0.033 0.000 1.145 240 T CB -0.454 68.403 68.868 -0.019 0.000 0.858 240 T HN 0.378 nan 8.240 nan 0.000 0.459 241 D N 0.583 120.935 120.400 -0.080 0.000 2.158 241 D HA 0.005 4.675 4.640 0.051 0.000 0.197 241 D C 0.689 176.898 176.300 -0.151 0.000 0.995 241 D CA 0.786 54.731 54.000 -0.092 0.000 0.846 241 D CB -0.266 40.459 40.800 -0.125 0.000 0.941 241 D HN 0.406 nan 8.370 nan 0.000 0.456 242 I N 0.811 121.238 120.570 -0.238 0.000 2.331 242 I HA 0.066 4.266 4.170 0.051 0.000 0.292 242 I C 0.012 176.055 176.117 -0.124 0.000 0.998 242 I CA -0.257 60.906 61.300 -0.227 0.000 1.267 242 I CB 1.512 39.299 38.000 -0.355 0.000 1.386 242 I HN -0.268 nan 8.210 nan 0.000 0.476 243 T N 7.491 121.997 114.554 -0.080 0.000 2.737 243 T HA 0.271 4.651 4.350 0.051 0.000 0.296 243 T C 0.241 174.886 174.700 -0.092 0.000 0.922 243 T CA -0.523 61.540 62.100 -0.062 0.000 1.079 243 T CB 0.235 69.085 68.868 -0.030 0.000 0.892 243 T HN 0.248 nan 8.240 nan 0.000 0.514 244 M N 3.958 123.499 119.600 -0.098 0.000 2.200 244 M HA 0.310 4.820 4.480 0.051 0.000 0.355 244 M C 0.958 177.231 176.300 -0.045 0.000 1.283 244 M CA 0.134 55.365 55.300 -0.115 0.000 1.124 244 M CB 0.849 33.363 32.600 -0.144 0.000 1.625 244 M HN 0.632 nan 8.290 nan 0.000 0.463 245 K N 1.590 121.978 120.400 -0.021 0.000 2.448 245 K HA 0.197 4.548 4.320 0.051 0.000 0.220 245 K C -0.277 176.430 176.600 0.178 0.000 1.259 245 K CA 0.173 56.490 56.287 0.049 0.000 0.810 245 K CB 0.712 33.218 32.500 0.010 0.000 1.540 245 K HN 0.873 nan 8.250 nan 0.000 0.434 246 H N -0.306 118.824 119.070 0.099 0.000 3.042 246 H HA 0.326 4.912 4.556 0.050 0.000 0.346 246 H C -1.220 174.142 175.328 0.057 0.000 1.294 246 H CA -1.199 54.923 56.048 0.123 0.000 1.141 246 H CB 1.203 30.989 29.762 0.039 0.000 1.872 246 H HN -0.096 nan 8.280 nan 0.000 0.541 247 K N 1.608 121.998 120.400 -0.016 0.000 2.440 247 K HA 0.391 4.741 4.320 0.051 0.000 0.270 247 K C -1.138 175.322 176.600 -0.233 0.000 0.980 247 K CA -0.082 55.862 56.287 -0.571 0.000 0.953 247 K CB 0.472 32.773 32.500 -0.333 0.000 0.925 247 K HN 0.663 nan 8.250 nan 0.000 0.497 255 E N 0.148 120.395 120.200 0.079 0.000 2.330 255 E HA 0.230 4.610 4.350 0.051 0.000 0.210 255 E C 0.440 177.187 176.600 0.246 0.000 1.256 255 E CA 0.018 56.541 56.400 0.206 0.000 1.346 255 E CB 0.513 30.372 29.700 0.264 0.000 1.308 255 E HN 0.214 nan 8.360 nan 0.000 0.441 256 V N 0.972 120.900 119.914 0.022 0.000 2.539 256 V HA 0.272 4.422 4.120 0.051 0.000 0.292 256 V C -0.635 175.344 176.094 -0.192 0.000 1.045 256 V CA -0.548 61.773 62.300 0.035 0.000 0.945 256 V CB 0.765 32.597 31.823 0.014 0.000 0.993 256 V HN 0.142 nan 8.190 nan 0.000 0.464 257 Y N 1.566 121.844 120.300 -0.037 0.000 2.331 257 Y HA 0.298 4.879 4.550 0.052 0.000 0.326 257 Y C 0.253 176.036 175.900 -0.196 0.000 1.020 257 Y CA -0.649 57.374 58.100 -0.128 0.000 1.136 257 Y CB 1.542 39.913 38.460 -0.148 0.000 1.157 257 Y HN 0.632 nan 8.280 nan 0.000 0.444 258 E N 2.723 122.779 120.200 -0.240 0.000 2.406 258 E HA 0.250 4.630 4.350 0.051 0.000 0.258 258 E C 0.116 176.524 176.600 -0.320 0.000 1.043 258 E CA 0.112 56.252 56.400 -0.433 0.000 0.929 258 E CB 0.544 29.762 29.700 -0.802 0.000 0.969 258 E HN 0.919 nan 8.360 nan 0.000 0.462 259 G N 2.608 111.263 108.800 -0.242 0.000 2.642 259 G HA2 0.497 4.487 3.960 0.051 0.000 0.291 259 G HA3 0.497 4.487 3.960 0.051 0.000 0.291 259 G C -0.854 173.951 174.900 -0.158 0.000 1.345 259 G CA -0.497 44.494 45.100 -0.182 0.000 1.043 259 G HN 0.434 nan 8.290 nan 0.000 0.528 260 V N -0.433 119.434 119.914 -0.078 0.000 2.769 260 V HA 0.418 4.568 4.120 0.051 0.000 0.312 260 V C -1.170 174.982 176.094 0.096 0.000 1.061 260 V CA -0.802 61.505 62.300 0.011 0.000 0.931 260 V CB 2.349 34.175 31.823 0.006 0.000 1.010 260 V HN 0.709 nan 8.190 nan 0.000 0.433 261 W N 4.353 125.657 121.300 0.007 0.000 2.228 261 W HA 0.378 5.068 4.660 0.050 0.000 0.364 261 W C 0.953 177.460 176.519 -0.020 0.000 0.917 261 W CA -1.258 56.105 57.345 0.029 0.000 1.513 261 W CB 0.755 30.308 29.460 0.154 0.000 1.494 261 W HN 0.728 nan 8.180 nan 0.000 0.346 262 K N 3.091 123.622 120.400 0.218 0.000 2.173 262 K HA -0.268 4.083 4.320 0.051 0.000 0.207 262 K C 2.047 178.666 176.600 0.031 0.000 1.046 262 K CA 1.831 58.175 56.287 0.094 0.000 0.929 262 K CB -0.075 32.451 32.500 0.043 0.000 0.720 262 K HN 0.392 nan 8.250 nan 0.000 0.453 263 K N -1.116 119.272 120.400 -0.019 0.000 2.074 263 K HA -0.170 4.181 4.320 0.051 0.000 0.209 263 K C -0.022 176.356 176.600 -0.370 0.000 1.048 263 K CA 1.236 57.347 56.287 -0.294 0.000 0.926 263 K CB -0.042 32.113 32.500 -0.576 0.000 0.713 263 K HN 0.080 nan 8.250 nan 0.000 0.444 268 V N -0.539 119.381 119.914 0.011 0.000 3.114 268 V HA 1.061 5.211 4.120 0.051 0.000 0.308 268 V C -0.499 175.627 176.094 0.054 0.000 1.168 268 V CA -1.434 60.938 62.300 0.120 0.000 1.015 268 V CB 1.844 33.794 31.823 0.213 0.000 1.050 268 V HN 1.248 nan 8.190 nan 0.000 0.433 269 A N 1.719 124.648 122.820 0.183 0.000 2.274 269 A HA 0.840 5.191 4.320 0.051 0.000 0.309 269 A C -0.582 177.060 177.584 0.095 0.000 1.226 269 A CA -0.592 51.553 52.037 0.179 0.000 0.853 269 A CB 1.017 20.176 19.000 0.265 0.000 1.146 269 A HN 1.338 nan 8.150 nan 0.000 0.518 270 V N 3.420 123.363 119.914 0.050 0.000 2.483 270 V HA 0.371 4.521 4.120 0.051 0.000 0.297 270 V C -0.025 176.127 176.094 0.096 0.000 1.027 270 V CA -0.644 61.659 62.300 0.005 0.000 0.855 270 V CB 1.664 33.372 31.823 -0.190 0.000 0.995 270 V HN 0.956 nan 8.190 nan 0.000 0.424 271 K N 2.955 123.452 120.400 0.162 0.000 2.213 271 K HA 0.656 5.006 4.320 0.051 0.000 0.270 271 K C -0.438 176.458 176.600 0.493 0.000 1.002 271 K CA -0.132 56.316 56.287 0.269 0.000 0.868 271 K CB 1.681 34.274 32.500 0.156 0.000 1.093 271 K HN 0.694 nan 8.250 nan 0.000 0.454 272 T N 3.502 118.365 114.554 0.515 0.000 2.932 272 T HA 0.492 4.873 4.350 0.051 0.000 0.289 272 T C -1.550 173.328 174.700 0.297 0.000 1.039 272 T CA -0.845 61.547 62.100 0.487 0.000 1.024 272 T CB 0.903 70.002 68.868 0.385 0.000 1.090 272 T HN 0.490 nan 8.240 nan 0.000 0.496 273 L N 3.216 124.376 121.223 -0.105 0.000 2.334 273 L HA 0.630 5.001 4.340 0.051 0.000 0.276 273 L C -0.045 176.726 176.870 -0.165 0.000 1.014 273 L CA -0.357 54.302 54.840 -0.301 0.000 0.815 273 L CB 1.322 42.841 42.059 -0.900 0.000 1.268 273 L HN 0.669 nan 8.230 nan 0.000 0.428 277 T N 1.692 116.209 114.554 -0.061 0.000 2.913 277 T HA 0.274 4.655 4.350 0.051 0.000 0.297 277 T C 1.902 176.593 174.700 -0.014 0.000 1.029 277 T CA 0.044 62.125 62.100 -0.032 0.000 1.104 277 T CB 1.391 70.244 68.868 -0.025 0.000 0.964 277 T HN 0.029 nan 8.240 nan 0.000 0.532 278 M N 1.242 120.838 119.600 -0.007 0.000 2.747 278 M HA -0.350 4.160 4.480 0.051 0.000 0.265 278 M C 1.070 177.379 176.300 0.014 0.000 0.853 278 M CA 2.094 57.395 55.300 0.002 0.000 0.955 278 M CB -0.674 31.926 32.600 0.000 0.000 1.508 278 M HN 0.659 nan 8.290 nan 0.000 0.464 279 E N 0.197 120.412 120.200 0.024 0.000 2.368 279 E HA 0.137 4.518 4.350 0.051 0.000 0.283 279 E C 1.072 177.718 176.600 0.078 0.000 1.476 279 E CA -0.471 55.956 56.400 0.043 0.000 1.786 279 E CB 0.099 29.826 29.700 0.044 0.000 1.518 279 E HN 0.317 nan 8.360 nan 0.000 0.456 280 V N 0.608 120.561 119.914 0.065 0.000 2.427 280 V HA -0.239 3.911 4.120 0.051 0.000 0.248 280 V C 2.276 178.437 176.094 0.112 0.000 1.051 280 V CA 1.764 64.118 62.300 0.090 0.000 1.048 280 V CB -0.209 31.664 31.823 0.084 0.000 0.666 280 V HN 0.362 nan 8.190 nan 0.000 0.456 281 E N 0.522 120.765 120.200 0.071 0.000 2.106 281 E HA -0.192 4.188 4.350 0.051 0.000 0.192 281 E C 2.150 178.789 176.600 0.064 0.000 0.984 281 E CA 1.176 57.607 56.400 0.052 0.000 0.806 281 E CB -0.189 29.528 29.700 0.028 0.000 0.750 281 E HN 0.551 nan 8.360 nan 0.000 0.458 282 E N -0.194 120.055 120.200 0.081 0.000 2.051 282 E HA -0.182 4.199 4.350 0.051 0.000 0.192 282 E C 2.010 178.667 176.600 0.094 0.000 0.991 282 E CA 0.819 57.261 56.400 0.070 0.000 0.799 282 E CB -0.687 29.055 29.700 0.071 0.000 0.748 282 E HN 0.357 nan 8.360 nan 0.000 0.449 283 F N 1.397 121.345 119.950 -0.004 0.000 2.095 283 F HA -0.208 4.350 4.527 0.050 0.000 0.298 283 F C 2.278 178.051 175.800 -0.045 0.000 1.104 283 F CA 1.334 59.333 58.000 -0.001 0.000 1.232 283 F CB -0.202 38.820 39.000 0.037 0.000 0.987 283 F HN -0.068 nan 8.300 nan 0.000 0.475 284 L N -0.074 121.247 121.223 0.164 0.000 2.046 284 L HA -0.243 4.127 4.340 0.051 0.000 0.208 284 L C 2.536 179.367 176.870 -0.064 0.000 1.077 284 L CA 1.373 56.215 54.840 0.003 0.000 0.747 284 L CB -0.724 41.318 42.059 -0.028 0.000 0.896 284 L HN 0.023 nan 8.230 nan 0.000 0.432 285 K N -0.086 120.290 120.400 -0.039 0.000 2.113 285 K HA -0.269 4.081 4.320 0.051 0.000 0.208 285 K C 2.009 178.554 176.600 -0.093 0.000 1.047 285 K CA 1.633 57.887 56.287 -0.055 0.000 0.928 285 K CB -0.103 32.378 32.500 -0.032 0.000 0.716 285 K HN 0.390 nan 8.250 nan 0.000 0.446 286 E N 0.201 120.324 120.200 -0.129 0.000 2.028 286 E HA -0.169 4.211 4.350 0.051 0.000 0.191 286 E C 1.957 178.423 176.600 -0.222 0.000 0.988 286 E CA 0.977 57.276 56.400 -0.167 0.000 0.799 286 E CB -0.036 29.531 29.700 -0.221 0.000 0.755 286 E HN 0.283 nan 8.360 nan 0.000 0.447 287 A N 1.369 124.019 122.820 -0.283 0.000 1.892 287 A HA -0.222 4.129 4.320 0.051 0.000 0.218 287 A C 2.403 179.811 177.584 -0.293 0.000 1.188 287 A CA 2.273 54.133 52.037 -0.295 0.000 0.631 287 A CB -0.936 17.909 19.000 -0.257 0.000 0.822 287 A HN 0.420 nan 8.150 nan 0.000 0.447 288 A N -0.878 121.813 122.820 -0.214 0.000 1.972 288 A HA 0.055 4.406 4.320 0.051 0.000 0.219 288 A C 2.230 179.727 177.584 -0.146 0.000 1.169 288 A CA 1.694 53.625 52.037 -0.176 0.000 0.635 288 A CB -0.818 18.120 19.000 -0.103 0.000 0.810 288 A HN 0.390 nan 8.150 nan 0.000 0.446 289 V N 0.024 119.867 119.914 -0.119 0.000 2.261 289 V HA -0.321 3.829 4.120 0.051 0.000 0.246 289 V C 2.616 178.558 176.094 -0.254 0.000 1.047 289 V CA 2.247 64.509 62.300 -0.064 0.000 1.015 289 V CB -0.700 31.117 31.823 -0.010 0.000 0.642 289 V HN 0.586 nan 8.190 nan 0.000 0.446 290 M N -0.576 118.808 119.600 -0.359 0.000 2.267 290 M HA -0.220 4.291 4.480 0.051 0.000 0.263 290 M C 2.018 178.017 176.300 -0.503 0.000 1.063 290 M CA 1.634 56.649 55.300 -0.475 0.000 1.090 290 M CB -0.547 31.795 32.600 -0.430 0.000 1.392 290 M HN 0.283 nan 8.290 nan 0.000 0.422 291 K N 0.068 120.130 120.400 -0.562 0.000 2.515 291 K HA -0.083 4.268 4.320 0.051 0.000 0.196 291 K C 1.038 177.538 176.600 -0.167 0.000 1.038 291 K CA 0.593 56.491 56.287 -0.648 0.000 0.967 291 K CB 0.081 32.187 32.500 -0.658 0.000 0.780 291 K HN 0.326 nan 8.250 nan 0.000 0.483 292 E N 0.645 120.757 120.200 -0.146 0.000 2.498 292 E HA 0.108 4.489 4.350 0.051 0.000 0.203 292 E C 0.367 176.908 176.600 -0.098 0.000 1.013 292 E CA 0.108 56.485 56.400 -0.039 0.000 0.927 292 E CB 0.393 30.132 29.700 0.064 0.000 1.012 292 E HN 0.387 nan 8.360 nan 0.000 0.482 293 I N -2.339 118.140 120.570 -0.151 0.000 2.499 293 I HA 0.523 4.723 4.170 0.051 0.000 0.288 293 I C -0.817 175.244 176.117 -0.092 0.000 1.048 293 I CA -0.869 60.364 61.300 -0.113 0.000 1.062 293 I CB 2.139 39.920 38.000 -0.365 0.000 1.238 293 I HN -0.310 nan 8.210 nan 0.000 0.426 294 K N 5.737 126.064 120.400 -0.122 0.000 2.668 294 K HA 0.442 4.792 4.320 0.051 0.000 0.246 294 K C -1.806 174.494 176.600 -0.500 0.000 0.976 294 K CA -0.538 55.621 56.287 -0.213 0.000 0.902 294 K CB 1.013 33.462 32.500 -0.087 0.000 1.172 294 K HN 0.854 nan 8.250 nan 0.000 0.452 295 H N 4.173 122.951 119.070 -0.487 0.000 3.121 295 H HA 0.168 4.755 4.556 0.051 0.000 0.337 295 H C -2.607 172.565 175.328 -0.260 0.000 1.198 295 H CA -1.142 54.611 56.048 -0.493 0.000 1.274 295 H CB 2.456 31.791 29.762 -0.712 0.000 1.954 295 H HN 0.343 nan 8.280 nan 0.000 0.531 296 P HA 0.093 nan 4.420 nan 0.000 0.249 296 P C -0.362 176.939 177.300 0.002 0.000 1.241 296 P CA 0.428 63.443 63.100 -0.143 0.000 0.781 296 P CB 0.065 31.646 31.700 -0.199 0.000 1.088 297 N N -0.394 118.432 118.700 0.209 0.000 2.351 297 N HA 0.241 5.011 4.740 0.051 0.000 0.254 297 N C -0.498 175.042 175.510 0.050 0.000 1.241 297 N CA -0.172 52.929 53.050 0.084 0.000 0.883 297 N CB 0.353 38.857 38.487 0.028 0.000 1.202 297 N HN 0.056 nan 8.380 nan 0.000 0.512 298 L N 0.840 122.109 121.223 0.076 0.000 2.356 298 L HA 0.435 4.806 4.340 0.051 0.000 0.277 298 L C -0.011 176.909 176.870 0.084 0.000 0.996 298 L CA -1.145 53.763 54.840 0.114 0.000 0.822 298 L CB 2.094 44.172 42.059 0.033 0.000 1.256 298 L HN -0.070 nan 8.230 nan 0.000 0.413 299 V N 3.624 123.630 119.914 0.153 0.000 2.475 299 V HA -0.083 4.067 4.120 0.051 0.000 0.292 299 V C 0.259 176.383 176.094 0.050 0.000 1.003 299 V CA 0.226 62.588 62.300 0.103 0.000 1.120 299 V CB 1.141 33.039 31.823 0.125 0.000 0.937 299 V HN 0.876 nan 8.190 nan 0.000 0.476 300 Q N 5.311 125.121 119.800 0.017 0.000 2.288 300 Q HA 0.392 4.762 4.340 0.051 0.000 0.258 300 Q C -0.663 175.352 176.000 0.024 0.000 0.957 300 Q CA -0.243 55.555 55.803 -0.008 0.000 0.919 300 Q CB 1.430 30.171 28.738 0.004 0.000 1.185 300 Q HN 0.842 nan 8.270 nan 0.000 0.408 301 L N 5.257 126.468 121.223 -0.019 0.000 2.360 301 L HA 0.174 4.544 4.340 0.051 0.000 0.276 301 L C -0.538 176.454 176.870 0.203 0.000 1.121 301 L CA 0.613 55.454 54.840 0.003 0.000 0.845 301 L CB 0.333 42.261 42.059 -0.218 0.000 1.143 301 L HN 0.971 nan 8.230 nan 0.000 0.452 302 L N 4.245 125.631 121.223 0.273 0.000 2.347 302 L HA 0.484 4.854 4.340 0.051 0.000 0.196 302 L C 1.080 178.282 176.870 0.554 0.000 1.072 302 L CA 0.455 55.524 54.840 0.382 0.000 0.817 302 L CB -0.367 41.906 42.059 0.357 0.000 1.029 302 L HN 0.774 nan 8.230 nan 0.000 0.478 303 G N -0.545 108.549 108.800 0.489 0.000 2.798 303 G HA2 0.577 4.567 3.960 0.051 0.000 0.286 303 G HA3 0.577 4.567 3.960 0.051 0.000 0.286 303 G C -1.392 173.664 174.900 0.260 0.000 1.389 303 G CA 0.035 45.410 45.100 0.459 0.000 0.894 303 G HN -0.056 nan 8.290 nan 0.000 0.488 304 V N -3.858 116.195 119.914 0.231 0.000 3.105 304 V HA 0.880 5.030 4.120 0.051 0.000 0.311 304 V C -0.554 175.634 176.094 0.155 0.000 1.282 304 V CA -0.996 61.389 62.300 0.143 0.000 1.065 304 V CB 1.390 33.249 31.823 0.061 0.000 1.136 304 V HN 1.630 nan 8.190 nan 0.000 0.469 305 C N -0.017 119.385 119.300 0.169 0.000 2.833 305 C HA 0.786 5.276 4.460 0.051 0.000 0.383 305 C C 0.063 175.169 174.990 0.193 0.000 1.058 305 C CA 0.326 59.441 59.018 0.162 0.000 1.259 305 C CB -0.132 27.695 27.740 0.145 0.000 1.726 305 C HN 1.328 nan 8.230 nan 0.000 0.484 306 T N -0.561 114.043 114.554 0.083 0.000 3.630 306 T HA 0.438 4.819 4.350 0.051 0.000 0.238 306 T C 0.617 175.324 174.700 0.011 0.000 1.195 306 T CA -0.492 61.504 62.100 -0.173 0.000 1.433 306 T CB 0.165 68.844 68.868 -0.315 0.000 0.940 306 T HN 0.702 nan 8.240 nan 0.000 0.641 307 R N 0.964 121.630 120.500 0.276 0.000 2.342 307 R HA 0.439 4.809 4.340 0.051 0.000 0.179 307 R C -0.017 176.453 176.300 0.282 0.000 0.989 307 R CA 0.493 56.723 56.100 0.216 0.000 1.125 307 R CB 0.190 30.562 30.300 0.120 0.000 1.211 307 R HN 0.484 nan 8.270 nan 0.000 0.568 308 E N 0.278 120.605 120.200 0.211 0.000 2.369 308 E HA 0.413 4.793 4.350 0.051 0.000 0.270 308 E C -2.662 173.607 176.600 -0.551 0.000 0.909 308 E CA -2.058 54.297 56.400 -0.075 0.000 0.775 308 E CB 2.059 31.698 29.700 -0.101 0.000 1.270 308 E HN -0.136 nan 8.360 nan 0.000 0.445 309 P HA 0.023 nan 4.420 nan 0.000 0.272 309 P C -2.399 174.535 177.300 -0.609 0.000 1.248 309 P CA -0.709 61.827 63.100 -0.941 0.000 0.799 309 P CB -0.445 30.875 31.700 -0.633 0.000 0.997 310 P HA 0.013 nan 4.420 nan 0.000 0.261 310 P C -0.752 176.063 177.300 -0.809 0.000 1.183 310 P CA 0.484 63.171 63.100 -0.688 0.000 0.761 310 P CB -0.051 31.332 31.700 -0.528 0.000 0.785 311 F N 2.900 122.568 119.950 -0.470 0.000 2.471 311 F HA 0.212 4.769 4.527 0.050 0.000 0.353 311 F C 0.765 176.478 175.800 -0.146 0.000 1.113 311 F CA 0.548 58.355 58.000 -0.322 0.000 1.262 311 F CB -0.073 38.783 39.000 -0.239 0.000 1.146 311 F HN 0.253 nan 8.300 nan 0.000 0.578 312 Y N 2.508 123.014 120.300 0.343 0.000 2.485 312 Y HA 0.610 5.190 4.550 0.050 0.000 0.345 312 Y C -0.029 176.048 175.900 0.295 0.000 0.998 312 Y CA -1.807 56.473 58.100 0.300 0.000 1.059 312 Y CB 1.420 39.944 38.460 0.107 0.000 1.234 312 Y HN 0.315 nan 8.280 nan 0.000 0.461 313 I N 3.951 124.753 120.570 0.386 0.000 2.460 313 I HA 0.431 4.631 4.170 0.051 0.000 0.298 313 I C -0.990 175.190 176.117 0.105 0.000 0.989 313 I CA -0.796 60.579 61.300 0.126 0.000 1.173 313 I CB 1.528 39.476 38.000 -0.087 0.000 1.338 313 I HN 0.342 nan 8.210 nan 0.000 0.456 314 I N 4.956 125.578 120.570 0.088 0.000 2.389 314 I HA 0.416 4.617 4.170 0.051 0.000 0.288 314 I C 0.296 176.496 176.117 0.138 0.000 0.999 314 I CA -0.002 61.361 61.300 0.105 0.000 1.129 314 I CB 1.843 39.903 38.000 0.100 0.000 1.288 314 I HN 0.634 nan 8.210 nan 0.000 0.444 315 T N 1.033 115.669 114.554 0.136 0.000 2.742 315 T HA 0.604 4.985 4.350 0.051 0.000 0.282 315 T C -0.506 174.289 174.700 0.159 0.000 1.025 315 T CA -1.030 61.148 62.100 0.131 0.000 1.020 315 T CB 1.350 70.276 68.868 0.097 0.000 1.317 315 T HN 0.575 nan 8.240 nan 0.000 0.538 316 E N 0.469 120.746 120.200 0.129 0.000 2.354 316 E HA 0.341 4.722 4.350 0.051 0.000 0.269 316 E C -1.178 175.526 176.600 0.173 0.000 1.036 316 E CA -0.829 55.653 56.400 0.136 0.000 0.876 316 E CB 0.462 30.207 29.700 0.075 0.000 1.009 316 E HN 0.460 nan 8.360 nan 0.000 0.416 317 F N 3.822 123.786 119.950 0.022 0.000 2.456 317 F HA 0.197 4.754 4.527 0.051 0.000 0.358 317 F C -0.351 175.439 175.800 -0.016 0.000 1.095 317 F CA -0.703 57.298 58.000 0.002 0.000 1.216 317 F CB 0.799 39.798 39.000 -0.001 0.000 1.125 317 F HN 0.428 nan 8.300 nan 0.000 0.549 318 M N 6.351 125.631 119.600 -0.534 0.000 2.114 318 M HA 0.171 4.682 4.480 0.051 0.000 0.332 318 M C 1.010 176.823 176.300 -0.812 0.000 1.014 318 M CA -0.301 54.716 55.300 -0.471 0.000 0.956 318 M CB 1.010 33.454 32.600 -0.261 0.000 1.551 318 M HN 0.592 nan 8.290 nan 0.000 0.427 319 T N 1.674 115.837 114.554 -0.652 0.000 2.833 319 T HA -0.107 4.273 4.350 0.051 0.000 0.269 319 T C 0.960 175.363 174.700 -0.496 0.000 1.054 319 T CA 1.853 63.557 62.100 -0.660 0.000 1.135 319 T CB -0.078 68.468 68.868 -0.537 0.000 0.869 319 T HN 0.492 nan 8.240 nan 0.000 0.466 320 Y N 0.545 120.685 120.300 -0.266 0.000 2.449 320 Y HA 0.422 5.003 4.550 0.052 0.000 0.254 320 Y C 1.764 177.553 175.900 -0.185 0.000 1.140 320 Y CA -0.403 57.577 58.100 -0.200 0.000 1.272 320 Y CB -0.229 38.070 38.460 -0.268 0.000 1.114 320 Y HN 0.345 nan 8.280 nan 0.000 0.525 321 G N 1.442 110.191 108.800 -0.086 0.000 2.539 321 G HA2 -0.370 3.621 3.960 0.051 0.000 0.256 321 G HA3 -0.370 3.621 3.960 0.051 0.000 0.256 321 G C -0.109 174.771 174.900 -0.033 0.000 1.233 321 G CA -0.239 44.824 45.100 -0.062 0.000 0.936 321 G HN 0.636 nan 8.290 nan 0.000 0.571 322 N N 0.446 119.153 118.700 0.013 0.000 2.483 322 N HA 0.362 5.132 4.740 0.051 0.000 0.264 322 N C 1.257 176.816 175.510 0.081 0.000 1.197 322 N CA 0.185 53.252 53.050 0.027 0.000 0.927 322 N CB 1.204 39.709 38.487 0.030 0.000 1.065 322 N HN 0.872 nan 8.380 nan 0.000 0.461 323 L N 3.240 124.505 121.223 0.070 0.000 2.109 323 L HA 0.033 4.404 4.340 0.051 0.000 0.207 323 L C 1.734 178.707 176.870 0.171 0.000 1.086 323 L CA 1.203 56.126 54.840 0.138 0.000 0.760 323 L CB -0.986 41.118 42.059 0.075 0.000 0.910 323 L HN 0.838 nan 8.230 nan 0.000 0.437 324 L N -0.359 120.939 121.223 0.126 0.000 2.013 324 L HA -0.254 4.117 4.340 0.051 0.000 0.212 324 L C 2.120 179.067 176.870 0.128 0.000 1.073 324 L CA 2.086 57.007 54.840 0.134 0.000 0.753 324 L CB -1.014 41.124 42.059 0.132 0.000 0.890 324 L HN 0.342 nan 8.230 nan 0.000 0.432 325 D N -1.989 118.486 120.400 0.125 0.000 2.123 325 D HA -0.218 4.452 4.640 0.051 0.000 0.200 325 D C 2.025 178.401 176.300 0.126 0.000 0.976 325 D CA 1.326 55.392 54.000 0.111 0.000 0.831 325 D CB -0.294 40.566 40.800 0.101 0.000 0.974 325 D HN 0.434 nan 8.370 nan 0.000 0.469 326 Y N 2.019 122.338 120.300 0.031 0.000 2.069 326 Y HA -0.256 4.325 4.550 0.052 0.000 0.278 326 Y C 2.200 178.116 175.900 0.028 0.000 1.175 326 Y CA 1.570 59.678 58.100 0.013 0.000 1.134 326 Y CB -0.605 37.860 38.460 0.009 0.000 0.965 326 Y HN -0.070 nan 8.280 nan 0.000 0.498 327 L N -0.529 120.658 121.223 -0.060 0.000 2.109 327 L HA -0.161 4.210 4.340 0.051 0.000 0.207 327 L C 2.517 179.377 176.870 -0.017 0.000 1.086 327 L CA 1.333 56.129 54.840 -0.074 0.000 0.760 327 L CB -0.524 41.579 42.059 0.073 0.000 0.910 327 L HN 0.120 nan 8.230 nan 0.000 0.437 328 R N 0.160 120.666 120.500 0.010 0.000 2.152 328 R HA -0.141 4.230 4.340 0.051 0.000 0.232 328 R C 1.565 177.833 176.300 -0.054 0.000 1.117 328 R CA 1.119 57.220 56.100 0.001 0.000 0.981 328 R CB -0.030 30.291 30.300 0.035 0.000 0.870 328 R HN 0.446 nan 8.270 nan 0.000 0.451 329 E N -0.670 119.478 120.200 -0.087 0.000 2.490 329 E HA 0.022 4.403 4.350 0.051 0.000 0.209 329 E C 0.447 176.954 176.600 -0.155 0.000 0.971 329 E CA -0.186 56.160 56.400 -0.090 0.000 0.988 329 E CB 0.557 30.238 29.700 -0.033 0.000 1.029 329 E HN 0.335 nan 8.360 nan 0.000 0.496 330 C N 0.493 119.628 119.300 -0.276 0.000 2.563 330 C HA 0.258 4.748 4.460 0.051 0.000 0.358 330 C C 0.706 175.562 174.990 -0.222 0.000 1.336 330 C CA -1.077 57.749 59.018 -0.320 0.000 2.454 330 C CB 0.023 27.413 27.740 -0.583 0.000 2.448 330 C HN 0.305 nan 8.230 nan 0.000 0.670 331 N N 1.034 119.634 118.700 -0.167 0.000 2.401 331 N HA 0.172 4.942 4.740 0.051 0.000 0.255 331 N C 0.885 176.308 175.510 -0.145 0.000 1.110 331 N CA -0.408 52.563 53.050 -0.131 0.000 0.949 331 N CB 0.435 38.880 38.487 -0.069 0.000 1.110 331 N HN 0.665 nan 8.380 nan 0.000 0.490 332 R N 1.511 121.880 120.500 -0.218 0.000 2.189 332 R HA -0.062 4.308 4.340 0.051 0.000 0.218 332 R C 1.498 177.735 176.300 -0.104 0.000 1.074 332 R CA 0.838 56.773 56.100 -0.276 0.000 0.991 332 R CB 0.166 30.113 30.300 -0.588 0.000 0.883 332 R HN 0.665 nan 8.270 nan 0.000 0.457 333 Q N 0.716 120.470 119.800 -0.076 0.000 2.079 333 Q HA -0.169 4.201 4.340 0.051 0.000 0.200 333 Q C 1.741 177.748 176.000 0.011 0.000 0.974 333 Q CA 1.317 57.104 55.803 -0.025 0.000 0.840 333 Q CB -0.269 28.454 28.738 -0.025 0.000 0.898 333 Q HN 0.458 nan 8.270 nan 0.000 0.430 334 E N 0.615 120.825 120.200 0.016 0.000 2.047 334 E HA -0.083 4.297 4.350 0.051 0.000 0.191 334 E C 0.200 176.842 176.600 0.069 0.000 0.987 334 E CA 0.781 57.219 56.400 0.062 0.000 0.799 334 E CB 0.400 30.148 29.700 0.079 0.000 0.752 334 E HN 0.073 nan 8.360 nan 0.000 0.449 335 V N 4.187 124.123 119.914 0.038 0.000 1.984 335 V HA -0.011 4.140 4.120 0.051 0.000 0.272 335 V C -0.034 176.135 176.094 0.125 0.000 1.706 335 V CA -0.292 62.026 62.300 0.031 0.000 1.644 335 V CB -1.325 30.519 31.823 0.036 0.000 1.509 335 V HN 0.298 nan 8.190 nan 0.000 0.511 336 N N 2.270 121.021 118.700 0.085 0.000 2.327 336 N HA 0.313 5.084 4.740 0.051 0.000 0.257 336 N C 1.464 177.030 175.510 0.093 0.000 1.281 336 N CA 0.142 53.252 53.050 0.101 0.000 0.942 336 N CB 0.625 39.152 38.487 0.068 0.000 1.199 336 N HN 0.159 nan 8.380 nan 0.000 0.532 337 A N -0.247 122.623 122.820 0.082 0.000 1.927 337 A HA -0.173 4.178 4.320 0.051 0.000 0.220 337 A C 2.127 179.764 177.584 0.089 0.000 1.185 337 A CA 2.296 54.370 52.037 0.062 0.000 0.639 337 A CB -1.318 17.712 19.000 0.050 0.000 0.820 337 A HN 0.484 nan 8.150 nan 0.000 0.451 338 V N -0.524 119.456 119.914 0.109 0.000 2.427 338 V HA -0.216 3.934 4.120 0.051 0.000 0.248 338 V C 2.525 178.764 176.094 0.242 0.000 1.051 338 V CA 1.871 64.277 62.300 0.177 0.000 1.048 338 V CB -0.752 31.148 31.823 0.129 0.000 0.666 338 V HN 0.405 nan 8.190 nan 0.000 0.456 339 V N -0.042 119.963 119.914 0.151 0.000 2.270 339 V HA -0.210 3.940 4.120 0.051 0.000 0.245 339 V C 2.345 178.495 176.094 0.094 0.000 1.043 339 V CA 1.761 64.136 62.300 0.125 0.000 1.014 339 V CB -0.628 31.160 31.823 -0.058 0.000 0.645 339 V HN 0.423 nan 8.190 nan 0.000 0.447 340 L N -0.629 120.603 121.223 0.014 0.000 2.081 340 L HA -0.229 4.141 4.340 0.051 0.000 0.212 340 L C 2.542 179.432 176.870 0.032 0.000 1.080 340 L CA 1.217 56.028 54.840 -0.049 0.000 0.754 340 L CB -0.778 41.192 42.059 -0.148 0.000 0.893 340 L HN 0.327 nan 8.230 nan 0.000 0.433 341 L N -0.916 120.398 121.223 0.151 0.000 2.046 341 L HA -0.236 4.134 4.340 0.051 0.000 0.208 341 L C 2.427 179.402 176.870 0.176 0.000 1.077 341 L CA 1.753 56.765 54.840 0.287 0.000 0.747 341 L CB -0.919 41.373 42.059 0.387 0.000 0.896 341 L HN 0.198 nan 8.230 nan 0.000 0.432 342 Y N -0.504 119.763 120.300 -0.055 0.000 2.184 342 Y HA -0.211 4.370 4.550 0.050 0.000 0.290 342 Y C 2.487 178.244 175.900 -0.238 0.000 1.129 342 Y CA 1.690 59.575 58.100 -0.359 0.000 1.144 342 Y CB -0.324 38.044 38.460 -0.153 0.000 0.995 342 Y HN 0.147 nan 8.280 nan 0.000 0.513 343 M N -0.191 119.281 119.600 -0.214 0.000 2.108 343 M HA -0.238 4.272 4.480 0.051 0.000 0.261 343 M C 2.420 178.554 176.300 -0.278 0.000 1.066 343 M CA 1.943 57.082 55.300 -0.268 0.000 1.107 343 M CB -0.667 31.853 32.600 -0.133 0.000 1.356 343 M HN 0.384 nan 8.290 nan 0.000 0.406 344 A N -0.110 122.537 122.820 -0.288 0.000 1.933 344 A HA -0.131 4.219 4.320 0.051 0.000 0.218 344 A C 2.196 179.452 177.584 -0.547 0.000 1.175 344 A CA 2.128 53.871 52.037 -0.490 0.000 0.628 344 A CB -1.064 17.479 19.000 -0.763 0.000 0.814 344 A HN 0.486 nan 8.150 nan 0.000 0.444 345 T N 0.010 114.331 114.554 -0.389 0.000 2.777 345 T HA -0.151 4.230 4.350 0.051 0.000 0.266 345 T C 2.032 176.665 174.700 -0.111 0.000 1.040 345 T CA 1.601 63.594 62.100 -0.177 0.000 1.141 345 T CB -0.251 68.520 68.868 -0.161 0.000 0.868 345 T HN 0.621 nan 8.240 nan 0.000 0.444 346 Q N 0.269 119.910 119.800 -0.264 0.000 2.084 346 Q HA -0.006 4.364 4.340 0.051 0.000 0.202 346 Q C 2.309 178.218 176.000 -0.152 0.000 0.978 346 Q CA 1.202 56.872 55.803 -0.221 0.000 0.844 346 Q CB -0.342 28.168 28.738 -0.381 0.000 0.898 346 Q HN 0.530 nan 8.270 nan 0.000 0.426 347 I N 0.560 121.046 120.570 -0.139 0.000 2.353 347 I HA -0.213 3.988 4.170 0.051 0.000 0.248 347 I C 2.495 178.522 176.117 -0.151 0.000 1.119 347 I CA 1.051 62.303 61.300 -0.080 0.000 1.417 347 I CB -0.342 37.681 38.000 0.038 0.000 1.078 347 I HN 0.202 nan 8.210 nan 0.000 0.421 348 S N 0.412 116.029 115.700 -0.137 0.000 2.419 348 S HA -0.174 4.326 4.470 0.051 0.000 0.233 348 S C 2.094 176.539 174.600 -0.259 0.000 1.016 348 S CA 1.301 59.335 58.200 -0.276 0.000 0.974 348 S CB -0.619 62.550 63.200 -0.051 0.000 0.786 348 S HN 0.572 nan 8.310 nan 0.000 0.492 349 S N 2.518 118.040 115.700 -0.296 0.000 2.371 349 S HA 0.256 4.756 4.470 0.051 0.000 0.221 349 S C 2.185 176.446 174.600 -0.565 0.000 1.036 349 S CA 0.591 58.447 58.200 -0.573 0.000 0.965 349 S CB -1.043 61.915 63.200 -0.403 0.000 0.845 349 S HN 0.742 nan 8.310 nan 0.000 0.475 350 A N 2.639 125.090 122.820 -0.616 0.000 1.892 350 A HA -0.053 4.298 4.320 0.051 0.000 0.218 350 A C 2.381 179.686 177.584 -0.465 0.000 1.188 350 A CA 2.102 53.708 52.037 -0.717 0.000 0.631 350 A CB -0.822 17.940 19.000 -0.396 0.000 0.822 350 A HN 0.522 nan 8.150 nan 0.000 0.447 351 M N -0.717 118.550 119.600 -0.555 0.000 2.213 351 M HA -0.114 4.397 4.480 0.051 0.000 0.263 351 M C 1.948 177.893 176.300 -0.591 0.000 1.062 351 M CA 1.725 56.515 55.300 -0.850 0.000 1.105 351 M CB -1.457 30.024 32.600 -1.865 0.000 1.385 351 M HN 0.724 nan 8.290 nan 0.000 0.417 352 E N -0.473 119.517 120.200 -0.349 0.000 2.110 352 E HA -0.248 4.132 4.350 0.051 0.000 0.193 352 E C 2.068 178.622 176.600 -0.076 0.000 0.988 352 E CA 1.199 57.538 56.400 -0.102 0.000 0.804 352 E CB -0.219 29.425 29.700 -0.094 0.000 0.745 352 E HN 0.492 nan 8.360 nan 0.000 0.458 353 Y N 1.044 121.186 120.300 -0.265 0.000 2.133 353 Y HA -0.186 4.394 4.550 0.050 0.000 0.287 353 Y C 1.905 177.734 175.900 -0.118 0.000 1.134 353 Y CA 1.822 59.814 58.100 -0.181 0.000 1.133 353 Y CB -0.376 37.919 38.460 -0.274 0.000 0.987 353 Y HN 0.015 nan 8.280 nan 0.000 0.502 354 L N 0.416 121.515 121.223 -0.208 0.000 2.012 354 L HA -0.258 4.113 4.340 0.051 0.000 0.210 354 L C 2.653 179.487 176.870 -0.059 0.000 1.073 354 L CA 2.038 56.771 54.840 -0.178 0.000 0.748 354 L CB -0.748 41.291 42.059 -0.034 0.000 0.891 354 L HN 0.357 nan 8.230 nan 0.000 0.431 355 E N 0.597 120.781 120.200 -0.027 0.000 2.058 355 E HA -0.305 4.075 4.350 0.051 0.000 0.194 355 E C 2.259 178.871 176.600 0.021 0.000 0.997 355 E CA 1.520 57.960 56.400 0.067 0.000 0.801 355 E CB 0.011 29.809 29.700 0.162 0.000 0.746 355 E HN 0.311 nan 8.360 nan 0.000 0.450 356 K N 0.540 120.916 120.400 -0.041 0.000 2.063 356 K HA -0.161 4.190 4.320 0.051 0.000 0.208 356 K C 1.791 178.348 176.600 -0.071 0.000 1.048 356 K CA 1.364 57.617 56.287 -0.056 0.000 0.928 356 K CB 0.032 32.486 32.500 -0.077 0.000 0.713 356 K HN -0.000 nan 8.250 nan 0.000 0.442 357 K N 0.555 120.877 120.400 -0.130 0.000 2.525 357 K HA -0.051 4.299 4.320 0.051 0.000 0.192 357 K C 0.201 176.894 176.600 0.156 0.000 1.029 357 K CA 0.203 56.496 56.287 0.011 0.000 1.029 357 K CB -0.140 32.321 32.500 -0.066 0.000 0.814 357 K HN 0.215 nan 8.250 nan 0.000 0.503 358 N N 0.272 119.016 118.700 0.073 0.000 2.727 358 N HA -0.189 4.582 4.740 0.051 0.000 0.249 358 N C -1.314 174.140 175.510 -0.094 0.000 1.048 358 N CA 0.487 53.538 53.050 0.002 0.000 0.714 358 N CB -1.234 37.222 38.487 -0.051 0.000 0.959 358 N HN 0.050 nan 8.380 nan 0.000 0.544 359 F N 0.352 120.272 119.950 -0.050 0.000 2.425 359 F HA 0.564 5.121 4.527 0.050 0.000 0.331 359 F C 0.897 176.703 175.800 0.009 0.000 1.085 359 F CA -0.809 57.169 58.000 -0.035 0.000 1.028 359 F CB 0.879 39.849 39.000 -0.050 0.000 1.177 359 F HN -0.124 nan 8.300 nan 0.000 0.487 360 I N 2.610 123.275 120.570 0.158 0.000 2.460 360 I HA 0.158 4.358 4.170 0.051 0.000 0.298 360 I C 0.943 177.158 176.117 0.164 0.000 0.989 360 I CA -0.446 60.942 61.300 0.147 0.000 1.173 360 I CB 1.349 39.385 38.000 0.060 0.000 1.338 360 I HN 0.718 nan 8.210 nan 0.000 0.456 361 H N 5.849 124.971 119.070 0.087 0.000 2.418 361 H HA 0.174 4.760 4.556 0.051 0.000 0.300 361 H C 0.548 175.856 175.328 -0.032 0.000 1.041 361 H CA 1.003 57.075 56.048 0.040 0.000 1.364 361 H CB 0.637 30.395 29.762 -0.008 0.000 1.439 361 H HN 0.561 nan 8.280 nan 0.000 0.540 362 R N -0.261 120.344 120.500 0.176 0.000 3.977 362 R HA -0.182 4.189 4.340 0.051 0.000 0.428 362 R C -0.630 175.745 176.300 0.124 0.000 1.079 362 R CA 1.247 57.360 56.100 0.022 0.000 1.269 362 R CB -1.420 28.704 30.300 -0.294 0.000 1.856 362 R HN 0.336 nan 8.270 nan 0.000 0.551 363 D N -0.026 120.585 120.400 0.352 0.000 3.118 363 D HA 0.143 4.814 4.640 0.051 0.000 0.352 363 D C -1.218 175.140 176.300 0.096 0.000 1.498 363 D CA -0.352 53.777 54.000 0.214 0.000 0.759 363 D CB 0.384 41.254 40.800 0.115 0.000 1.251 363 D HN 0.007 nan 8.370 nan 0.000 0.504 364 L N 1.656 122.893 121.223 0.022 0.000 2.369 364 L HA 0.684 5.055 4.340 0.051 0.000 0.279 364 L C -0.450 176.426 176.870 0.010 0.000 1.108 364 L CA 0.210 54.967 54.840 -0.137 0.000 0.852 364 L CB 0.287 42.334 42.059 -0.020 0.000 1.169 364 L HN 0.176 nan 8.230 nan 0.000 0.452 365 A N 3.846 126.621 122.820 -0.075 0.000 2.608 365 A HA 0.721 5.071 4.320 0.051 0.000 0.292 365 A C 0.430 178.011 177.584 -0.005 0.000 1.066 365 A CA -0.113 51.897 52.037 -0.044 0.000 0.676 365 A CB 0.555 19.274 19.000 -0.469 0.000 1.277 365 A HN 0.876 nan 8.150 nan 0.000 0.413 366 A N 0.816 123.703 122.820 0.111 0.000 1.902 366 A HA -0.114 4.237 4.320 0.051 0.000 0.217 366 A C 1.996 179.601 177.584 0.035 0.000 1.181 366 A CA 1.925 54.011 52.037 0.082 0.000 0.623 366 A CB -0.606 18.483 19.000 0.149 0.000 0.818 366 A HN 1.127 nan 8.150 nan 0.000 0.443 367 R N -0.589 119.919 120.500 0.013 0.000 2.200 367 R HA -0.113 4.257 4.340 0.051 0.000 0.234 367 R C 0.342 176.610 176.300 -0.053 0.000 1.127 367 R CA 1.776 57.863 56.100 -0.021 0.000 0.989 367 R CB -0.512 29.755 30.300 -0.055 0.000 0.869 367 R HN 0.364 nan 8.270 nan 0.000 0.459 368 N N 0.035 118.683 118.700 -0.086 0.000 2.270 368 N HA 0.097 4.867 4.740 0.051 0.000 0.198 368 N C -0.547 174.900 175.510 -0.105 0.000 1.117 368 N CA -0.024 52.968 53.050 -0.097 0.000 0.845 368 N CB 0.290 38.708 38.487 -0.115 0.000 0.980 368 N HN 0.158 nan 8.380 nan 0.000 0.486 369 C N 0.751 120.004 119.300 -0.078 0.000 2.398 369 C HA 0.543 5.033 4.460 0.051 0.000 0.364 369 C C 0.434 175.386 174.990 -0.064 0.000 1.219 369 C CA -0.740 58.231 59.018 -0.078 0.000 2.312 369 C CB 0.615 28.315 27.740 -0.066 0.000 2.428 369 C HN 0.209 nan 8.230 nan 0.000 0.564 370 L N 2.183 123.360 121.223 -0.077 0.000 2.385 370 L HA 0.636 5.006 4.340 0.051 0.000 0.273 370 L C -0.893 175.913 176.870 -0.106 0.000 0.990 370 L CA -0.459 54.327 54.840 -0.089 0.000 0.821 370 L CB 1.709 43.717 42.059 -0.086 0.000 1.279 370 L HN 0.361 nan 8.230 nan 0.000 0.412 371 V N 1.922 121.757 119.914 -0.132 0.000 2.409 371 V HA 0.554 4.704 4.120 0.051 0.000 0.291 371 V C 0.628 176.653 176.094 -0.115 0.000 1.020 371 V CA -0.558 61.656 62.300 -0.144 0.000 0.848 371 V CB 1.467 33.109 31.823 -0.302 0.000 0.990 371 V HN 0.864 nan 8.190 nan 0.000 0.430 372 G N 2.867 111.614 108.800 -0.087 0.000 2.537 372 G HA2 0.407 4.397 3.960 0.051 0.000 0.273 372 G HA3 0.407 4.397 3.960 0.051 0.000 0.273 372 G C -0.111 174.780 174.900 -0.016 0.000 1.189 372 G CA -0.467 44.575 45.100 -0.097 0.000 0.881 372 G HN 0.650 nan 8.290 nan 0.000 0.535 373 E N 0.546 120.686 120.200 -0.100 0.000 2.459 373 E HA -0.096 4.285 4.350 0.051 0.000 0.264 373 E C 0.073 176.662 176.600 -0.017 0.000 1.055 373 E CA 0.410 56.799 56.400 -0.019 0.000 0.957 373 E CB 0.255 29.891 29.700 -0.106 0.000 0.952 373 E HN 0.498 nan 8.360 nan 0.000 0.448 374 N N 1.328 119.972 118.700 -0.094 0.000 2.725 374 N HA -0.231 4.539 4.740 0.051 0.000 0.249 374 N C -0.590 174.900 175.510 -0.034 0.000 1.103 374 N CA 1.432 54.383 53.050 -0.164 0.000 0.707 374 N CB -2.184 36.288 38.487 -0.025 0.000 1.043 374 N HN 0.709 nan 8.380 nan 0.000 0.553 375 H N -3.093 116.085 119.070 0.180 0.000 2.822 375 H HA -0.211 4.376 4.556 0.051 0.000 0.295 375 H C 0.604 176.022 175.328 0.150 0.000 1.151 375 H CA 0.682 56.839 56.048 0.183 0.000 1.151 375 H CB -1.293 28.645 29.762 0.293 0.000 1.343 375 H HN 0.465 nan 8.280 nan 0.000 0.382 376 L N 1.332 122.647 121.223 0.155 0.000 2.453 376 L HA 0.274 4.645 4.340 0.051 0.000 0.272 376 L C 0.113 176.947 176.870 -0.061 0.000 1.182 376 L CA -0.153 54.698 54.840 0.018 0.000 0.858 376 L CB 0.471 42.543 42.059 0.021 0.000 1.120 376 L HN 0.065 nan 8.230 nan 0.000 0.474 377 V N 4.898 124.726 119.914 -0.143 0.000 2.656 377 V HA 0.504 4.655 4.120 0.051 0.000 0.307 377 V C -0.508 175.521 176.094 -0.109 0.000 1.051 377 V CA -0.938 61.283 62.300 -0.131 0.000 0.893 377 V CB 1.858 33.583 31.823 -0.163 0.000 0.999 377 V HN 0.674 nan 8.190 nan 0.000 0.426 378 K N 2.622 122.974 120.400 -0.079 0.000 2.371 378 K HA 0.674 5.024 4.320 0.051 0.000 0.251 378 K C -1.260 175.312 176.600 -0.048 0.000 0.934 378 K CA -0.919 55.341 56.287 -0.045 0.000 0.798 378 K CB 2.922 35.417 32.500 -0.009 0.000 1.204 378 K HN 0.393 nan 8.250 nan 0.000 0.427 379 V N 2.273 122.164 119.914 -0.038 0.000 2.521 379 V HA 0.208 4.358 4.120 0.051 0.000 0.286 379 V C 0.424 176.472 176.094 -0.076 0.000 1.034 379 V CA -0.062 62.176 62.300 -0.104 0.000 1.045 379 V CB 0.752 32.487 31.823 -0.146 0.000 0.974 379 V HN 0.932 nan 8.190 nan 0.000 0.480 380 A N 3.608 126.322 122.820 -0.176 0.000 2.284 380 A HA 0.697 5.047 4.320 0.051 0.000 0.317 380 A C 0.297 177.629 177.584 -0.419 0.000 1.120 380 A CA -0.325 51.607 52.037 -0.176 0.000 0.900 380 A CB 0.552 19.509 19.000 -0.071 0.000 1.319 380 A HN 0.903 nan 8.150 nan 0.000 0.494 381 D N -1.683 118.540 120.400 -0.295 0.000 3.515 381 D HA -0.133 4.537 4.640 0.051 0.000 0.247 381 D C -0.673 175.351 176.300 -0.460 0.000 1.084 381 D CA 0.474 54.338 54.000 -0.227 0.000 1.030 381 D CB -1.171 39.556 40.800 -0.121 0.000 0.946 381 D HN 0.410 nan 8.370 nan 0.000 0.420 382 F N -0.052 119.796 119.950 -0.170 0.000 2.732 382 F HA 0.259 4.817 4.527 0.053 0.000 0.303 382 F C 2.485 178.127 175.800 -0.265 0.000 1.110 382 F CA 0.351 58.170 58.000 -0.301 0.000 1.355 382 F CB 0.312 39.182 39.000 -0.217 0.000 1.081 382 F HN 0.361 nan 8.300 nan 0.000 0.565 383 G N 0.432 109.170 108.800 -0.103 0.000 2.581 383 G HA2 -0.245 3.746 3.960 0.051 0.000 0.223 383 G HA3 -0.245 3.746 3.960 0.051 0.000 0.223 383 G C 1.386 176.225 174.900 -0.101 0.000 1.094 383 G CA 0.976 46.022 45.100 -0.091 0.000 0.736 383 G HN 0.454 nan 8.290 nan 0.000 0.588 384 L N 0.613 121.741 121.223 -0.158 0.000 2.906 384 L HA 0.240 4.610 4.340 0.051 0.000 0.255 384 L C 0.484 177.222 176.870 -0.220 0.000 1.166 384 L CA -0.389 54.354 54.840 -0.161 0.000 0.977 384 L CB 0.650 42.635 42.059 -0.124 0.000 1.313 384 L HN -0.018 nan 8.230 nan 0.000 0.549 385 S N 1.088 116.676 115.700 -0.187 0.000 2.576 385 S HA 0.453 4.953 4.470 0.051 0.000 0.276 385 S C 0.016 174.542 174.600 -0.124 0.000 1.339 385 S CA -0.367 57.772 58.200 -0.103 0.000 1.039 385 S CB 0.769 64.018 63.200 0.082 0.000 0.902 385 S HN 0.164 nan 8.310 nan 0.000 0.516 386 R N 1.042 121.459 120.500 -0.138 0.000 2.604 386 R HA 0.322 4.692 4.340 0.051 0.000 0.281 386 R C -1.375 174.718 176.300 -0.345 0.000 1.020 386 R CA -0.914 55.020 56.100 -0.277 0.000 0.899 386 R CB 1.251 31.183 30.300 -0.613 0.000 1.205 386 R HN 0.546 nan 8.270 nan 0.000 0.450 387 L N 3.664 124.532 121.223 -0.593 0.000 2.407 387 L HA 0.264 4.634 4.340 0.051 0.000 0.282 387 L C 0.138 176.725 176.870 -0.473 0.000 1.110 387 L CA 0.472 54.675 54.840 -1.063 0.000 0.863 387 L CB 0.144 41.631 42.059 -0.953 0.000 1.207 387 L HN 0.531 nan 8.230 nan 0.000 0.454 388 M N 3.796 123.185 119.600 -0.353 0.000 2.248 388 M HA 0.098 4.608 4.480 0.051 0.000 0.337 388 M C 0.310 176.553 176.300 -0.096 0.000 1.121 388 M CA 0.361 55.592 55.300 -0.115 0.000 1.155 388 M CB 0.438 33.013 32.600 -0.041 0.000 1.514 388 M HN 0.559 nan 8.290 nan 0.000 0.452 389 T N 2.653 117.198 114.554 -0.016 0.000 3.400 389 T HA 0.515 4.896 4.350 0.051 0.000 0.362 389 T C 0.478 175.178 174.700 0.000 0.000 1.823 389 T CA 0.231 62.321 62.100 -0.017 0.000 1.374 389 T CB -0.015 68.851 68.868 -0.003 0.000 1.130 389 T HN 1.045 nan 8.240 nan 0.000 0.744 390 G N 3.189 111.985 108.800 -0.006 0.000 2.408 390 G HA2 -0.135 3.856 3.960 0.051 0.000 0.204 390 G HA3 -0.135 3.856 3.960 0.051 0.000 0.204 390 G C -0.764 174.145 174.900 0.016 0.000 1.186 390 G CA -0.091 45.012 45.100 0.004 0.000 1.139 390 G HN 0.593 nan 8.290 nan 0.000 0.563 391 D N -0.573 119.840 120.400 0.022 0.000 2.623 391 D HA 0.520 5.190 4.640 0.051 0.000 0.252 391 D C 0.196 176.521 176.300 0.042 0.000 1.294 391 D CA 0.354 54.370 54.000 0.028 0.000 0.824 391 D CB 0.817 41.623 40.800 0.010 0.000 1.070 391 D HN 0.582 nan 8.370 nan 0.000 0.487 392 T N 0.236 114.832 114.554 0.071 0.000 3.933 392 T HA 0.172 4.553 4.350 0.051 0.000 0.357 392 T C -2.244 172.550 174.700 0.158 0.000 1.077 392 T CA -0.639 61.515 62.100 0.091 0.000 1.082 392 T CB 0.731 69.622 68.868 0.038 0.000 1.158 392 T HN 0.154 nan 8.240 nan 0.000 0.472 393 Y N 2.544 122.900 120.300 0.093 0.000 2.350 393 Y HA 0.600 5.180 4.550 0.050 0.000 0.338 393 Y C -0.411 175.601 175.900 0.187 0.000 0.961 393 Y CA -0.435 57.730 58.100 0.108 0.000 1.100 393 Y CB 1.501 40.011 38.460 0.083 0.000 1.179 393 Y HN 0.541 nan 8.280 nan 0.000 0.454 394 T N 6.185 120.559 114.554 -0.300 0.000 2.758 394 T HA 0.693 5.074 4.350 0.051 0.000 0.285 394 T C -0.052 174.564 174.700 -0.140 0.000 0.981 394 T CA -0.496 61.556 62.100 -0.080 0.000 0.965 394 T CB 0.838 69.659 68.868 -0.078 0.000 0.927 394 T HN 0.821 nan 8.240 nan 0.000 0.448 395 A N 2.639 125.603 122.820 0.239 0.000 2.332 395 A HA 0.430 4.781 4.320 0.051 0.000 0.258 395 A C 0.217 177.938 177.584 0.228 0.000 1.087 395 A CA -0.336 51.905 52.037 0.339 0.000 0.802 395 A CB -0.125 19.263 19.000 0.648 0.000 1.042 395 A HN 0.920 nan 8.150 nan 0.000 0.489 396 H N 0.465 119.605 119.070 0.117 0.000 2.929 396 H HA 0.359 4.945 4.556 0.050 0.000 0.358 396 H C 0.802 176.178 175.328 0.079 0.000 1.111 396 H CA 0.730 56.815 56.048 0.062 0.000 1.409 396 H CB 0.508 30.298 29.762 0.047 0.000 1.373 396 H HN 0.874 nan 8.280 nan 0.000 0.610 397 A N 2.355 124.944 122.820 -0.385 0.000 2.483 397 A HA 0.400 4.750 4.320 0.051 0.000 0.238 397 A C 1.570 179.019 177.584 -0.224 0.000 1.070 397 A CA 0.265 52.125 52.037 -0.296 0.000 0.770 397 A CB -0.867 17.920 19.000 -0.356 0.000 1.008 397 A HN 1.484 nan 8.150 nan 0.000 0.497 398 G N -0.201 108.557 108.800 -0.070 0.000 2.203 398 G HA2 0.130 4.120 3.960 0.051 0.000 0.263 398 G HA3 0.130 4.120 3.960 0.051 0.000 0.263 398 G C 0.478 175.404 174.900 0.043 0.000 1.012 398 G CA 0.730 45.828 45.100 -0.003 0.000 0.749 398 G HN 2.161 nan 8.290 nan 0.000 0.512 399 A N -0.453 122.403 122.820 0.060 0.000 2.301 399 A HA 0.745 5.095 4.320 0.051 0.000 0.298 399 A C 0.306 177.774 177.584 -0.193 0.000 1.185 399 A CA 0.129 52.125 52.037 -0.067 0.000 0.830 399 A CB 1.031 20.073 19.000 0.070 0.000 1.112 399 A HN 0.669 nan 8.150 nan 0.000 0.508 400 K N 0.750 120.882 120.400 -0.446 0.000 2.328 400 K HA 0.819 5.169 4.320 0.051 0.000 0.246 400 K C -1.556 174.660 176.600 -0.640 0.000 0.955 400 K CA -0.422 55.678 56.287 -0.311 0.000 0.817 400 K CB 1.761 34.183 32.500 -0.130 0.000 1.208 400 K HN 0.573 nan 8.250 nan 0.000 0.432 401 F N 0.346 120.355 119.950 0.099 0.000 2.643 401 F HA 0.473 5.029 4.527 0.048 0.000 0.314 401 F C -2.071 173.808 175.800 0.132 0.000 1.096 401 F CA -2.465 55.610 58.000 0.125 0.000 0.953 401 F CB 1.363 40.484 39.000 0.202 0.000 1.345 401 F HN 0.383 nan 8.300 nan 0.000 0.468 402 P HA 0.139 nan 4.420 nan 0.000 0.264 402 P C 0.976 178.541 177.300 0.443 0.000 1.236 402 P CA 0.152 63.475 63.100 0.372 0.000 0.811 402 P CB 0.293 32.163 31.700 0.283 0.000 0.840 403 I N 2.923 123.694 120.570 0.336 0.000 2.127 403 I HA -0.251 3.949 4.170 0.051 0.000 0.241 403 I C 1.953 178.183 176.117 0.189 0.000 1.075 403 I CA 1.723 63.151 61.300 0.213 0.000 1.334 403 I CB -0.855 37.221 38.000 0.126 0.000 1.040 403 I HN 0.324 nan 8.210 nan 0.000 0.405 404 K N -0.378 120.154 120.400 0.221 0.000 2.218 404 K HA -0.186 4.165 4.320 0.051 0.000 0.205 404 K C 1.962 178.560 176.600 -0.003 0.000 1.046 404 K CA 1.372 57.669 56.287 0.017 0.000 0.933 404 K CB -0.114 32.232 32.500 -0.257 0.000 0.728 404 K HN 0.428 nan 8.250 nan 0.000 0.454 405 W N 0.140 121.578 121.300 0.231 0.000 3.013 405 W HA 0.148 4.838 4.660 0.050 0.000 0.280 405 W C -0.080 176.606 176.519 0.279 0.000 1.249 405 W CA -0.043 57.474 57.345 0.287 0.000 1.577 405 W CB 0.257 29.862 29.460 0.242 0.000 1.057 405 W HN -0.175 nan 8.180 nan 0.000 0.613 406 T N 1.576 116.338 114.554 0.347 0.000 2.767 406 T HA 0.505 4.886 4.350 0.051 0.000 0.288 406 T C 0.355 174.881 174.700 -0.291 0.000 0.963 406 T CA -0.326 61.839 62.100 0.108 0.000 1.019 406 T CB 1.889 70.831 68.868 0.123 0.000 0.923 406 T HN -0.042 nan 8.240 nan 0.000 0.468 407 A N 5.371 127.858 122.820 -0.555 0.000 2.425 407 A HA 0.402 4.752 4.320 0.051 0.000 0.242 407 A C -1.230 175.856 177.584 -0.830 0.000 1.077 407 A CA -1.143 50.184 52.037 -1.182 0.000 0.781 407 A CB -0.075 18.509 19.000 -0.693 0.000 1.020 407 A HN 0.514 nan 8.150 nan 0.000 0.494 408 P HA -0.180 nan 4.420 nan 0.000 0.214 408 P C 1.400 178.515 177.300 -0.308 0.000 1.162 408 P CA 1.479 64.344 63.100 -0.392 0.000 0.879 408 P CB -0.016 31.406 31.700 -0.462 0.000 0.786 409 E N 0.450 120.365 120.200 -0.475 0.000 2.219 409 E HA -0.169 4.211 4.350 0.051 0.000 0.198 409 E C 1.551 177.948 176.600 -0.339 0.000 0.998 409 E CA 1.780 57.969 56.400 -0.352 0.000 0.818 409 E CB -1.345 28.121 29.700 -0.390 0.000 0.741 409 E HN 0.184 nan 8.360 nan 0.000 0.477 410 S N 1.348 116.741 115.700 -0.511 0.000 2.357 410 S HA 0.014 4.514 4.470 0.051 0.000 0.221 410 S C 2.241 176.554 174.600 -0.478 0.000 1.031 410 S CA 1.089 58.834 58.200 -0.760 0.000 0.982 410 S CB -0.341 62.137 63.200 -1.203 0.000 0.853 410 S HN 0.215 nan 8.310 nan 0.000 0.458 411 L N 1.070 122.095 121.223 -0.330 0.000 2.042 411 L HA -0.147 4.224 4.340 0.051 0.000 0.210 411 L C 2.718 179.445 176.870 -0.238 0.000 1.076 411 L CA 1.358 56.078 54.840 -0.201 0.000 0.749 411 L CB -0.682 41.284 42.059 -0.155 0.000 0.893 411 L HN 0.340 nan 8.230 nan 0.000 0.432 412 A N -1.151 121.500 122.820 -0.281 0.000 1.859 412 A HA -0.169 4.181 4.320 0.051 0.000 0.212 412 A C 1.998 179.496 177.584 -0.142 0.000 1.238 412 A CA 0.739 52.611 52.037 -0.274 0.000 0.613 412 A CB -0.886 17.967 19.000 -0.244 0.000 0.904 412 A HN 0.330 nan 8.150 nan 0.000 0.457 413 Y N 0.197 120.372 120.300 -0.208 0.000 2.529 413 Y HA 0.053 4.632 4.550 0.050 0.000 0.290 413 Y C 0.707 176.508 175.900 -0.166 0.000 1.177 413 Y CA 0.582 58.582 58.100 -0.167 0.000 1.305 413 Y CB 0.124 38.487 38.460 -0.162 0.000 1.047 413 Y HN 0.488 nan 8.280 nan 0.000 0.522 414 N N 1.129 119.762 118.700 -0.113 0.000 2.721 414 N HA -0.279 4.492 4.740 0.051 0.000 0.249 414 N C -0.516 174.955 175.510 -0.065 0.000 1.072 414 N CA 1.228 54.227 53.050 -0.085 0.000 0.710 414 N CB -0.986 37.518 38.487 0.028 0.000 0.993 414 N HN 0.554 nan 8.380 nan 0.000 0.547 415 K N 0.221 120.471 120.400 -0.250 0.000 2.324 415 K HA 0.537 4.887 4.320 0.051 0.000 0.253 415 K C -1.121 175.249 176.600 -0.383 0.000 0.932 415 K CA -0.520 55.707 56.287 -0.101 0.000 0.799 415 K CB 0.831 33.361 32.500 0.049 0.000 1.154 415 K HN -0.058 nan 8.250 nan 0.000 0.425 416 F N 1.477 121.453 119.950 0.043 0.000 2.563 416 F HA 0.480 5.036 4.527 0.049 0.000 0.316 416 F C -0.010 175.826 175.800 0.060 0.000 1.076 416 F CA -0.326 57.692 58.000 0.030 0.000 0.921 416 F CB 2.473 41.504 39.000 0.051 0.000 1.209 416 F HN 0.726 nan 8.300 nan 0.000 0.462 417 S N 1.981 117.811 115.700 0.215 0.000 2.685 417 S HA 0.484 4.984 4.470 0.051 0.000 0.282 417 S C 0.110 174.815 174.600 0.174 0.000 1.159 417 S CA -0.772 57.514 58.200 0.144 0.000 0.833 417 S CB 1.587 64.823 63.200 0.059 0.000 1.151 417 S HN 0.537 nan 8.310 nan 0.000 0.485 418 I N 0.783 121.443 120.570 0.150 0.000 2.439 418 I HA 0.028 4.229 4.170 0.051 0.000 0.251 418 I C 1.779 178.009 176.117 0.188 0.000 1.139 418 I CA 1.342 62.764 61.300 0.203 0.000 1.438 418 I CB -0.885 37.226 38.000 0.185 0.000 1.085 418 I HN 0.648 nan 8.210 nan 0.000 0.427 419 K N 0.999 121.459 120.400 0.100 0.000 2.152 419 K HA -0.143 4.208 4.320 0.051 0.000 0.206 419 K C 2.304 178.989 176.600 0.142 0.000 1.048 419 K CA 1.605 57.932 56.287 0.066 0.000 0.933 419 K CB -0.705 31.811 32.500 0.026 0.000 0.721 419 K HN 0.510 nan 8.250 nan 0.000 0.447 420 S N 0.329 116.122 115.700 0.154 0.000 2.387 420 S HA -0.109 4.391 4.470 0.051 0.000 0.226 420 S C 1.537 176.334 174.600 0.329 0.000 1.026 420 S CA 1.146 59.458 58.200 0.187 0.000 0.972 420 S CB -0.237 63.033 63.200 0.117 0.000 0.814 420 S HN 0.155 nan 8.310 nan 0.000 0.477 421 D N 1.295 121.909 120.400 0.356 0.000 2.218 421 D HA -0.013 4.658 4.640 0.051 0.000 0.204 421 D C 1.961 178.602 176.300 0.569 0.000 0.976 421 D CA 0.725 55.001 54.000 0.460 0.000 0.853 421 D CB -0.397 40.691 40.800 0.479 0.000 0.939 421 D HN 0.327 nan 8.370 nan 0.000 0.481 422 V N 0.342 120.454 119.914 0.331 0.000 2.270 422 V HA -0.199 3.952 4.120 0.051 0.000 0.245 422 V C 2.171 178.464 176.094 0.333 0.000 1.043 422 V CA 1.331 63.664 62.300 0.055 0.000 1.014 422 V CB -0.502 31.153 31.823 -0.281 0.000 0.645 422 V HN 0.411 nan 8.190 nan 0.000 0.447 423 W N 1.166 122.594 121.300 0.213 0.000 2.302 423 W HA -0.323 4.365 4.660 0.046 0.000 0.320 423 W C 2.536 179.311 176.519 0.427 0.000 1.241 423 W CA 2.920 60.470 57.345 0.342 0.000 1.264 423 W CB -0.703 28.905 29.460 0.247 0.000 1.154 423 W HN 0.308 nan 8.180 nan 0.000 0.483 424 A N 0.001 123.266 122.820 0.742 0.000 1.908 424 A HA -0.267 4.084 4.320 0.051 0.000 0.218 424 A C 1.948 179.859 177.584 0.544 0.000 1.181 424 A CA 1.814 54.241 52.037 0.650 0.000 0.627 424 A CB -1.629 17.695 19.000 0.540 0.000 0.818 424 A HN 0.374 nan 8.150 nan 0.000 0.445 425 F N 1.148 121.333 119.950 0.390 0.000 2.095 425 F HA -0.064 4.495 4.527 0.054 0.000 0.298 425 F C 2.358 178.290 175.800 0.220 0.000 1.104 425 F CA 1.498 59.684 58.000 0.309 0.000 1.232 425 F CB -0.798 38.467 39.000 0.441 0.000 0.987 425 F HN 0.219 nan 8.300 nan 0.000 0.475 426 G N 0.008 108.940 108.800 0.221 0.000 2.513 426 G HA2 -0.286 3.704 3.960 0.051 0.000 0.219 426 G HA3 -0.286 3.704 3.960 0.051 0.000 0.219 426 G C 1.753 176.780 174.900 0.211 0.000 1.160 426 G CA 1.523 46.588 45.100 -0.059 0.000 0.767 426 G HN 0.360 nan 8.290 nan 0.000 0.571 427 V N 0.693 120.897 119.914 0.484 0.000 2.358 427 V HA -0.096 4.055 4.120 0.051 0.000 0.246 427 V C 2.658 178.921 176.094 0.281 0.000 1.047 427 V CA 1.527 64.054 62.300 0.380 0.000 1.035 427 V CB -0.424 31.465 31.823 0.109 0.000 0.658 427 V HN 0.367 nan 8.190 nan 0.000 0.452 428 L N -0.102 121.257 121.223 0.227 0.000 2.079 428 L HA -0.174 4.197 4.340 0.051 0.000 0.210 428 L C 2.183 179.020 176.870 -0.055 0.000 1.081 428 L CA 1.873 56.780 54.840 0.113 0.000 0.752 428 L CB -0.602 41.458 42.059 0.001 0.000 0.896 428 L HN 0.210 nan 8.230 nan 0.000 0.433 429 L N -2.057 119.044 121.223 -0.204 0.000 2.012 429 L HA -0.274 4.097 4.340 0.051 0.000 0.210 429 L C 2.449 179.315 176.870 -0.006 0.000 1.073 429 L CA 2.060 56.788 54.840 -0.186 0.000 0.748 429 L CB -0.917 41.030 42.059 -0.187 0.000 0.891 429 L HN 0.492 nan 8.230 nan 0.000 0.431 430 W N 1.341 122.619 121.300 -0.038 0.000 2.335 430 W HA -0.227 4.452 4.660 0.031 0.000 0.311 430 W C 2.516 179.028 176.519 -0.011 0.000 1.213 430 W CA 1.911 59.268 57.345 0.020 0.000 1.274 430 W CB -0.028 29.512 29.460 0.134 0.000 1.148 430 W HN 0.107 nan 8.180 nan 0.000 0.498 431 E N 0.005 120.402 120.200 0.328 0.000 2.049 431 E HA -0.298 4.082 4.350 0.051 0.000 0.198 431 E C 2.080 178.658 176.600 -0.036 0.000 1.007 431 E CA 2.161 58.676 56.400 0.192 0.000 0.809 431 E CB -0.616 29.247 29.700 0.271 0.000 0.749 431 E HN 0.357 nan 8.360 nan 0.000 0.450 432 I N 1.061 121.583 120.570 -0.080 0.000 2.127 432 I HA -0.333 3.867 4.170 0.051 0.000 0.241 432 I C 2.639 178.543 176.117 -0.355 0.000 1.075 432 I CA 1.111 62.292 61.300 -0.198 0.000 1.334 432 I CB -0.519 37.367 38.000 -0.190 0.000 1.040 432 I HN 0.120 nan 8.210 nan 0.000 0.405 433 A N 0.935 123.562 122.820 -0.321 0.000 1.903 433 A HA -0.296 4.054 4.320 0.051 0.000 0.219 433 A C 2.299 179.620 177.584 -0.438 0.000 1.191 433 A CA 2.916 54.727 52.037 -0.378 0.000 0.638 433 A CB -1.433 17.357 19.000 -0.349 0.000 0.823 433 A HN 0.578 nan 8.150 nan 0.000 0.451 434 T N -5.587 108.662 114.554 -0.507 0.000 3.160 434 T HA 0.108 4.489 4.350 0.051 0.000 0.257 434 T C 0.312 174.985 174.700 -0.044 0.000 1.147 434 T CA 0.487 62.354 62.100 -0.389 0.000 1.064 434 T CB -0.758 67.687 68.868 -0.705 0.000 0.949 434 T HN 0.590 nan 8.240 nan 0.000 0.526 435 Y N 1.296 121.495 120.300 -0.169 0.000 3.037 435 Y HA -0.082 4.496 4.550 0.046 0.000 0.204 435 Y C 1.390 177.250 175.900 -0.067 0.000 1.275 435 Y CA 0.750 58.784 58.100 -0.110 0.000 1.066 435 Y CB -2.227 36.162 38.460 -0.119 0.000 1.305 435 Y HN 0.672 nan 8.280 nan 0.000 0.499 436 G N -1.015 107.827 108.800 0.070 0.000 2.140 436 G HA2 -0.268 3.722 3.960 0.051 0.000 0.211 436 G HA3 -0.268 3.722 3.960 0.051 0.000 0.211 436 G C 0.203 175.192 174.900 0.148 0.000 1.013 436 G CA -0.144 45.028 45.100 0.120 0.000 0.705 436 G HN 0.317 nan 8.290 nan 0.000 0.508 437 M N 0.662 120.340 119.600 0.130 0.000 2.245 437 M HA 0.265 4.775 4.480 0.051 0.000 0.330 437 M C 1.064 177.600 176.300 0.392 0.000 1.098 437 M CA 0.265 55.703 55.300 0.231 0.000 1.172 437 M CB 0.920 33.639 32.600 0.200 0.000 1.467 437 M HN 0.147 nan 8.290 nan 0.000 0.454 438 S N 3.054 118.937 115.700 0.305 0.000 2.510 438 S HA 0.264 4.765 4.470 0.051 0.000 0.279 438 S C -2.082 172.579 174.600 0.102 0.000 1.284 438 S CA -1.140 57.194 58.200 0.223 0.000 1.059 438 S CB 0.333 63.636 63.200 0.173 0.000 0.901 438 S HN 0.315 nan 8.310 nan 0.000 0.491 439 P HA 0.061 nan 4.420 nan 0.000 0.269 439 P C -0.795 176.272 177.300 -0.389 0.000 1.217 439 P CA -0.014 62.697 63.100 -0.649 0.000 0.783 439 P CB -0.063 31.160 31.700 -0.795 0.000 0.898 440 Y N -1.467 118.488 120.300 -0.574 0.000 2.983 440 Y HA -0.164 4.411 4.550 0.040 0.000 0.185 440 Y C -1.590 174.233 175.900 -0.128 0.000 1.476 440 Y CA -0.304 57.623 58.100 -0.289 0.000 0.866 440 Y CB -2.199 36.140 38.460 -0.202 0.000 1.331 440 Y HN 0.352 nan 8.280 nan 0.000 0.403 441 P HA 0.222 nan 4.420 nan 0.000 0.270 441 P C 1.126 178.475 177.300 0.081 0.000 1.242 441 P CA 1.402 64.539 63.100 0.062 0.000 0.768 441 P CB 1.294 33.079 31.700 0.142 0.000 0.820 442 G N 3.477 112.324 108.800 0.079 0.000 2.189 442 G HA2 -0.282 3.708 3.960 0.051 0.000 0.267 442 G HA3 -0.282 3.708 3.960 0.051 0.000 0.267 442 G C 0.207 175.139 174.900 0.053 0.000 0.975 442 G CA -0.143 44.996 45.100 0.066 0.000 0.644 442 G HN 0.505 nan 8.290 nan 0.000 0.537 443 I N 1.214 121.819 120.570 0.058 0.000 2.575 443 I HA 0.207 4.407 4.170 0.051 0.000 0.285 443 I C 0.639 176.775 176.117 0.031 0.000 1.085 443 I CA -0.448 60.874 61.300 0.036 0.000 1.403 443 I CB 0.703 38.729 38.000 0.043 0.000 1.409 443 I HN 0.053 nan 8.210 nan 0.000 0.557 444 D N 4.882 125.291 120.400 0.015 0.000 2.350 444 D HA 0.115 4.785 4.640 0.051 0.000 0.249 444 D C 0.970 177.272 176.300 0.003 0.000 1.119 444 D CA -0.160 53.849 54.000 0.016 0.000 0.886 444 D CB 1.334 42.141 40.800 0.012 0.000 1.195 444 D HN 0.386 nan 8.370 nan 0.000 0.437 445 L N 2.582 123.814 121.223 0.015 0.000 2.265 445 L HA -0.198 4.172 4.340 0.051 0.000 0.215 445 L C 2.490 179.362 176.870 0.003 0.000 1.117 445 L CA 0.636 55.481 54.840 0.008 0.000 0.782 445 L CB -0.571 41.511 42.059 0.038 0.000 0.914 445 L HN 0.352 nan 8.230 nan 0.000 0.441 446 S N -0.205 115.500 115.700 0.008 0.000 2.370 446 S HA -0.285 4.215 4.470 0.051 0.000 0.226 446 S C 1.924 176.534 174.600 0.017 0.000 1.033 446 S CA 1.382 59.589 58.200 0.012 0.000 1.011 446 S CB -0.348 62.857 63.200 0.008 0.000 0.852 446 S HN 0.479 nan 8.310 nan 0.000 0.457 447 Q N 0.221 120.017 119.800 -0.006 0.000 2.396 447 Q HA 0.261 4.631 4.340 0.051 0.000 0.209 447 Q C 2.032 178.008 176.000 -0.040 0.000 0.906 447 Q CA 0.140 55.933 55.803 -0.017 0.000 0.927 447 Q CB -0.164 28.549 28.738 -0.042 0.000 1.069 447 Q HN 0.357 nan 8.270 nan 0.000 0.523 448 V N 0.583 120.453 119.914 -0.074 0.000 2.265 448 V HA -0.393 3.758 4.120 0.051 0.000 0.259 448 V C 1.812 177.853 176.094 -0.088 0.000 1.084 448 V CA 2.530 64.732 62.300 -0.164 0.000 1.076 448 V CB -0.722 30.953 31.823 -0.247 0.000 0.680 448 V HN 0.489 nan 8.190 nan 0.000 0.452 449 Y N 0.827 121.074 120.300 -0.089 0.000 2.089 449 Y HA -0.237 4.342 4.550 0.048 0.000 0.282 449 Y C 2.648 178.553 175.900 0.009 0.000 1.139 449 Y CA 2.273 60.355 58.100 -0.031 0.000 1.123 449 Y CB -0.476 37.975 38.460 -0.015 0.000 0.980 449 Y HN 0.347 nan 8.280 nan 0.000 0.493 450 E N 0.216 120.370 120.200 -0.078 0.000 2.114 450 E HA -0.270 4.110 4.350 0.051 0.000 0.199 450 E C 2.224 178.695 176.600 -0.216 0.000 1.008 450 E CA 1.718 58.022 56.400 -0.160 0.000 0.810 450 E CB -0.432 29.248 29.700 -0.033 0.000 0.739 450 E HN 0.526 nan 8.360 nan 0.000 0.456 451 L N 0.484 121.622 121.223 -0.141 0.000 2.013 451 L HA -0.266 4.104 4.340 0.051 0.000 0.212 451 L C 2.497 179.348 176.870 -0.032 0.000 1.073 451 L CA 1.201 55.998 54.840 -0.073 0.000 0.753 451 L CB -0.565 41.479 42.059 -0.025 0.000 0.890 451 L HN 0.182 nan 8.230 nan 0.000 0.432 452 L N -0.723 120.458 121.223 -0.069 0.000 2.005 452 L HA -0.196 4.174 4.340 0.051 0.000 0.207 452 L C 2.701 179.452 176.870 -0.199 0.000 1.072 452 L CA 1.314 56.184 54.840 0.050 0.000 0.744 452 L CB -0.840 41.344 42.059 0.210 0.000 0.895 452 L HN 0.324 nan 8.230 nan 0.000 0.433 453 E N 1.251 121.073 120.200 -0.629 0.000 2.164 453 E HA -0.321 4.059 4.350 0.051 0.000 0.206 453 E C 1.425 177.527 176.600 -0.831 0.000 1.032 453 E CA 1.868 57.464 56.400 -1.340 0.000 0.832 453 E CB 0.038 29.209 29.700 -0.881 0.000 0.742 453 E HN 0.196 nan 8.360 nan 0.000 0.460 454 K N 0.123 120.263 120.400 -0.433 0.000 2.577 454 K HA 0.029 4.380 4.320 0.051 0.000 0.210 454 K C -0.183 176.332 176.600 -0.141 0.000 1.048 454 K CA 0.533 56.664 56.287 -0.260 0.000 1.188 454 K CB 0.296 32.690 32.500 -0.175 0.000 0.910 454 K HN 0.182 nan 8.250 nan 0.000 0.483 455 D N -1.815 118.503 120.400 -0.137 0.000 2.704 455 D HA -0.268 4.403 4.640 0.051 0.000 0.186 455 D C -0.640 175.706 176.300 0.077 0.000 0.957 455 D CA 0.521 54.506 54.000 -0.025 0.000 1.011 455 D CB -0.948 39.833 40.800 -0.033 0.000 1.064 455 D HN 0.358 nan 8.370 nan 0.000 0.453 456 Y N 2.297 122.587 120.300 -0.017 0.000 2.511 456 Y HA 0.329 4.905 4.550 0.044 0.000 0.332 456 Y C 0.621 176.562 175.900 0.069 0.000 1.177 456 Y CA 0.492 58.608 58.100 0.026 0.000 1.422 456 Y CB 0.460 38.926 38.460 0.009 0.000 1.271 456 Y HN -0.119 nan 8.280 nan 0.000 0.550 457 R N 4.853 124.955 120.500 -0.664 0.000 2.922 457 R HA 0.438 4.809 4.340 0.051 0.000 0.256 457 R C -0.775 174.972 176.300 -0.921 0.000 1.138 457 R CA -1.298 54.449 56.100 -0.588 0.000 0.995 457 R CB 1.221 31.471 30.300 -0.082 0.000 1.226 457 R HN 0.799 nan 8.270 nan 0.000 0.481 458 M N 2.130 121.357 119.600 -0.622 0.000 2.243 458 M HA 0.074 4.585 4.480 0.051 0.000 0.341 458 M C 0.972 177.329 176.300 0.095 0.000 1.130 458 M CA -0.035 55.009 55.300 -0.426 0.000 1.162 458 M CB 0.528 32.660 32.600 -0.780 0.000 1.497 458 M HN 0.382 nan 8.290 nan 0.000 0.456 459 E N 3.848 124.124 120.200 0.127 0.000 2.373 459 E HA 0.108 4.488 4.350 0.051 0.000 0.263 459 E C -0.538 176.150 176.600 0.146 0.000 1.073 459 E CA -0.448 56.046 56.400 0.157 0.000 0.894 459 E CB 0.625 30.379 29.700 0.090 0.000 1.008 459 E HN 0.616 nan 8.360 nan 0.000 0.420 460 R N 3.113 123.365 120.500 -0.414 0.000 2.473 460 R HA 0.072 4.443 4.340 0.051 0.000 0.315 460 R C -1.739 174.410 176.300 -0.252 0.000 0.972 460 R CA -0.920 54.734 56.100 -0.744 0.000 1.047 460 R CB -0.039 29.448 30.300 -1.355 0.000 0.932 460 R HN 0.440 nan 8.270 nan 0.000 0.411 461 P HA 0.009 nan 4.420 nan 0.000 0.272 461 P C -0.873 176.329 177.300 -0.164 0.000 1.240 461 P CA -0.287 62.702 63.100 -0.184 0.000 0.791 461 P CB 0.535 31.987 31.700 -0.414 0.000 0.978 462 E N 0.156 120.283 120.200 -0.122 0.000 2.465 462 E HA 0.259 4.639 4.350 0.051 0.000 0.260 462 E C 1.187 177.739 176.600 -0.079 0.000 0.980 462 E CA 1.339 57.687 56.400 -0.086 0.000 0.927 462 E CB -0.825 28.841 29.700 -0.057 0.000 0.934 462 E HN 0.758 nan 8.360 nan 0.000 0.459 463 G N 3.415 112.174 108.800 -0.068 0.000 2.179 463 G HA2 -0.320 3.670 3.960 0.051 0.000 0.257 463 G HA3 -0.320 3.670 3.960 0.051 0.000 0.257 463 G C 0.194 175.060 174.900 -0.057 0.000 1.010 463 G CA 0.089 45.160 45.100 -0.049 0.000 0.736 463 G HN 0.686 nan 8.290 nan 0.000 0.513 464 C N 1.843 121.092 119.300 -0.085 0.000 2.394 464 C HA 0.598 5.088 4.460 0.051 0.000 0.362 464 C C -1.171 173.790 174.990 -0.048 0.000 1.268 464 C CA -2.122 56.852 59.018 -0.074 0.000 1.828 464 C CB -0.053 27.628 27.740 -0.099 0.000 2.442 464 C HN 0.432 nan 8.230 nan 0.000 0.549 465 P HA 0.029 nan 4.420 nan 0.000 0.261 465 P C 0.749 178.044 177.300 -0.008 0.000 1.173 465 P CA 0.668 63.755 63.100 -0.023 0.000 0.760 465 P CB 0.483 32.167 31.700 -0.028 0.000 0.783 466 E N 4.218 124.413 120.200 -0.009 0.000 2.239 466 E HA -0.340 4.040 4.350 0.051 0.000 0.240 466 E C 1.333 177.937 176.600 0.006 0.000 1.079 466 E CA 2.376 58.780 56.400 0.007 0.000 0.991 466 E CB -0.319 29.374 29.700 -0.011 0.000 0.863 466 E HN 0.413 nan 8.360 nan 0.000 0.491 467 K N -0.698 119.677 120.400 -0.042 0.000 2.103 467 K HA -0.044 4.307 4.320 0.051 0.000 0.204 467 K C 2.257 178.787 176.600 -0.118 0.000 1.052 467 K CA 1.178 57.413 56.287 -0.087 0.000 0.945 467 K CB -0.107 32.320 32.500 -0.121 0.000 0.722 467 K HN 0.088 nan 8.250 nan 0.000 0.443 468 V N 0.742 120.589 119.914 -0.111 0.000 2.332 468 V HA -0.277 3.873 4.120 0.051 0.000 0.248 468 V C 2.094 178.169 176.094 -0.030 0.000 1.055 468 V CA 1.733 63.978 62.300 -0.092 0.000 1.038 468 V CB -0.580 31.233 31.823 -0.018 0.000 0.651 468 V HN 0.267 nan 8.190 nan 0.000 0.450 469 Y N 1.111 121.334 120.300 -0.128 0.000 2.263 469 Y HA -0.149 4.430 4.550 0.049 0.000 0.292 469 Y C 2.495 178.291 175.900 -0.174 0.000 1.130 469 Y CA 1.722 59.734 58.100 -0.146 0.000 1.179 469 Y CB -0.216 38.187 38.460 -0.094 0.000 0.998 469 Y HN 0.381 nan 8.280 nan 0.000 0.532 470 E N -0.324 119.785 120.200 -0.152 0.000 2.085 470 E HA -0.237 4.143 4.350 0.051 0.000 0.194 470 E C 2.012 178.443 176.600 -0.282 0.000 0.994 470 E CA 1.318 57.582 56.400 -0.227 0.000 0.801 470 E CB -0.341 29.292 29.700 -0.113 0.000 0.743 470 E HN 0.340 nan 8.360 nan 0.000 0.453 471 L N 0.544 121.631 121.223 -0.228 0.000 1.961 471 L HA -0.219 4.152 4.340 0.051 0.000 0.210 471 L C 2.365 179.035 176.870 -0.334 0.000 1.072 471 L CA 1.745 56.466 54.840 -0.197 0.000 0.749 471 L CB -0.441 41.563 42.059 -0.091 0.000 0.889 471 L HN 0.203 nan 8.230 nan 0.000 0.432 472 M N -1.273 118.064 119.600 -0.438 0.000 2.190 472 M HA -0.365 4.145 4.480 0.051 0.000 0.252 472 M C 2.294 177.833 176.300 -1.269 0.000 1.076 472 M CA 1.896 56.667 55.300 -0.881 0.000 1.079 472 M CB -0.501 31.551 32.600 -0.913 0.000 1.303 472 M HN 0.227 nan 8.290 nan 0.000 0.412 473 R N -0.638 119.277 120.500 -0.974 0.000 2.148 473 R HA 0.026 4.397 4.340 0.051 0.000 0.223 473 R C 2.100 178.155 176.300 -0.408 0.000 1.088 473 R CA 1.283 56.954 56.100 -0.714 0.000 0.985 473 R CB -0.622 29.275 30.300 -0.671 0.000 0.880 473 R HN 0.465 nan 8.270 nan 0.000 0.451 474 A N 0.327 122.932 122.820 -0.358 0.000 1.968 474 A HA -0.106 4.244 4.320 0.051 0.000 0.217 474 A C 2.390 179.871 177.584 -0.172 0.000 1.169 474 A CA 1.037 52.953 52.037 -0.202 0.000 0.638 474 A CB -0.497 18.407 19.000 -0.161 0.000 0.812 474 A HN 0.372 nan 8.150 nan 0.000 0.446 475 C N -2.262 116.872 119.300 -0.277 0.000 2.446 475 C HA -0.064 4.426 4.460 0.051 0.000 0.279 475 C C 1.651 176.551 174.990 -0.151 0.000 1.366 475 C CA -0.354 58.548 59.018 -0.193 0.000 1.763 475 C CB -1.561 26.043 27.740 -0.228 0.000 1.929 475 C HN 0.826 nan 8.230 nan 0.000 0.509 476 W N 0.594 121.586 121.300 -0.513 0.000 3.388 476 W HA 0.263 4.955 4.660 0.053 0.000 0.324 476 W C 0.647 176.998 176.519 -0.281 0.000 1.250 476 W CA -0.435 56.343 57.345 -0.946 0.000 1.809 476 W CB -1.174 27.693 29.460 -0.989 0.000 1.083 476 W HN 0.346 nan 8.180 nan 0.000 0.685 477 Q N 0.918 120.799 119.800 0.134 0.000 2.271 477 Q HA -0.118 4.252 4.340 0.051 0.000 0.273 477 Q C 1.526 177.775 176.000 0.415 0.000 1.051 477 Q CA 0.053 55.994 55.803 0.230 0.000 0.901 477 Q CB 0.238 29.050 28.738 0.124 0.000 1.174 477 Q HN 0.389 nan 8.270 nan 0.000 0.385 478 W N 4.708 126.169 121.300 0.269 0.000 2.262 478 W HA -0.336 4.352 4.660 0.048 0.000 0.331 478 W C 0.228 176.841 176.519 0.157 0.000 1.315 478 W CA 1.711 59.202 57.345 0.242 0.000 1.302 478 W CB 0.140 29.670 29.460 0.116 0.000 1.128 478 W HN 0.599 nan 8.180 nan 0.000 0.482 479 N N 0.870 119.610 118.700 0.068 0.000 2.408 479 N HA 0.125 4.896 4.740 0.051 0.000 0.257 479 N C -1.710 173.771 175.510 -0.049 0.000 1.064 479 N CA -1.524 51.462 53.050 -0.108 0.000 0.952 479 N CB 1.191 39.720 38.487 0.069 0.000 1.093 479 N HN -0.235 nan 8.380 nan 0.000 0.490 480 P HA -0.240 nan 4.420 nan 0.000 0.219 480 P C 0.994 178.282 177.300 -0.020 0.000 1.158 480 P CA 1.614 64.683 63.100 -0.051 0.000 0.895 480 P CB 0.141 31.780 31.700 -0.103 0.000 0.792 481 S N -0.680 115.002 115.700 -0.029 0.000 2.392 481 S HA -0.230 4.271 4.470 0.051 0.000 0.232 481 S C 1.518 176.118 174.600 0.000 0.000 1.041 481 S CA 1.750 59.942 58.200 -0.014 0.000 1.026 481 S CB -1.152 62.042 63.200 -0.011 0.000 0.845 481 S HN 0.311 nan 8.310 nan 0.000 0.465 482 D N 1.105 121.516 120.400 0.017 0.000 2.084 482 D HA -0.046 4.624 4.640 0.051 0.000 0.194 482 D C 1.051 177.353 176.300 0.003 0.000 0.990 482 D CA 0.853 54.867 54.000 0.023 0.000 0.826 482 D CB -0.251 40.581 40.800 0.053 0.000 0.971 482 D HN 0.387 nan 8.370 nan 0.000 0.453 483 R N 1.496 121.999 120.500 0.005 0.000 2.811 483 R HA 0.104 4.475 4.340 0.051 0.000 0.265 483 R C -1.930 174.334 176.300 -0.059 0.000 1.026 483 R CA -0.718 55.369 56.100 -0.022 0.000 1.142 483 R CB -0.180 30.119 30.300 -0.002 0.000 1.027 483 R HN 0.165 nan 8.270 nan 0.000 0.465 484 P HA 0.041 nan 4.420 nan 0.000 0.277 484 P C -0.852 176.354 177.300 -0.156 0.000 1.271 484 P CA -0.461 62.578 63.100 -0.102 0.000 0.795 484 P CB 0.794 32.433 31.700 -0.101 0.000 1.101 485 S N -0.780 114.851 115.700 -0.116 0.000 2.632 485 S HA 0.276 4.777 4.470 0.051 0.000 0.271 485 S C 0.955 175.464 174.600 -0.152 0.000 1.260 485 S CA -0.460 57.671 58.200 -0.116 0.000 1.010 485 S CB -0.007 63.184 63.200 -0.015 0.000 0.965 485 S HN 0.214 nan 8.310 nan 0.000 0.534 486 F N 0.846 120.770 119.950 -0.044 0.000 2.333 486 F HA 0.047 4.603 4.527 0.049 0.000 0.300 486 F C 2.585 178.366 175.800 -0.032 0.000 1.083 486 F CA 0.748 58.690 58.000 -0.098 0.000 1.395 486 F CB -1.108 37.804 39.000 -0.147 0.000 1.056 486 F HN 0.795 nan 8.300 nan 0.000 0.529 487 A N 0.169 123.084 122.820 0.159 0.000 1.865 487 A HA -0.231 4.119 4.320 0.051 0.000 0.217 487 A C 2.178 179.833 177.584 0.120 0.000 1.191 487 A CA 1.938 54.053 52.037 0.130 0.000 0.623 487 A CB -0.806 18.247 19.000 0.088 0.000 0.826 487 A HN 0.400 nan 8.150 nan 0.000 0.444 488 E N -0.457 119.783 120.200 0.066 0.000 2.085 488 E HA -0.172 4.208 4.350 0.051 0.000 0.194 488 E C 1.883 178.528 176.600 0.075 0.000 0.994 488 E CA 1.398 57.825 56.400 0.045 0.000 0.801 488 E CB -0.311 29.389 29.700 0.000 0.000 0.743 488 E HN 0.714 nan 8.360 nan 0.000 0.453 489 I N 0.198 120.822 120.570 0.090 0.000 2.252 489 I HA -0.245 3.955 4.170 0.051 0.000 0.245 489 I C 2.469 178.768 176.117 0.302 0.000 1.102 489 I CA 1.141 62.543 61.300 0.169 0.000 1.385 489 I CB -0.227 37.814 38.000 0.069 0.000 1.064 489 I HN 0.132 nan 8.210 nan 0.000 0.414 490 H N 0.656 119.814 119.070 0.147 0.000 2.387 490 H HA -0.219 4.367 4.556 0.050 0.000 0.299 490 H C 2.137 177.563 175.328 0.164 0.000 1.090 490 H CA 1.795 57.935 56.048 0.153 0.000 1.332 490 H CB 0.031 29.849 29.762 0.092 0.000 1.386 490 H HN 0.203 nan 8.280 nan 0.000 0.516 491 Q N 0.273 120.134 119.800 0.101 0.000 2.020 491 Q HA -0.067 4.303 4.340 0.051 0.000 0.202 491 Q C 2.471 178.468 176.000 -0.004 0.000 0.982 491 Q CA 2.014 57.828 55.803 0.018 0.000 0.838 491 Q CB -0.818 27.946 28.738 0.043 0.000 0.899 491 Q HN 0.522 nan 8.270 nan 0.000 0.423 492 A N -0.500 122.325 122.820 0.010 0.000 1.873 492 A HA -0.191 4.160 4.320 0.051 0.000 0.218 492 A C 2.003 179.538 177.584 -0.082 0.000 1.193 492 A CA 1.768 53.767 52.037 -0.063 0.000 0.629 492 A CB -1.140 17.792 19.000 -0.114 0.000 0.826 492 A HN 0.485 nan 8.150 nan 0.000 0.447 493 F N -0.205 119.756 119.950 0.019 0.000 2.293 493 F HA -0.045 4.511 4.527 0.049 0.000 0.300 493 F C 2.369 178.183 175.800 0.023 0.000 1.086 493 F CA 1.503 59.530 58.000 0.046 0.000 1.375 493 F CB -0.113 38.940 39.000 0.089 0.000 1.045 493 F HN 0.383 nan 8.300 nan 0.000 0.516 494 E N -0.314 119.913 120.200 0.045 0.000 2.028 494 E HA -0.161 4.219 4.350 0.051 0.000 0.191 494 E C 2.043 178.712 176.600 0.114 0.000 0.988 494 E CA 1.784 58.195 56.400 0.017 0.000 0.799 494 E CB -0.035 29.541 29.700 -0.205 0.000 0.755 494 E HN 0.279 nan 8.360 nan 0.000 0.447 495 T N 1.452 116.031 114.554 0.041 0.000 2.555 495 T HA -0.240 4.140 4.350 0.051 0.000 0.264 495 T C 1.966 176.691 174.700 0.042 0.000 1.083 495 T CA 1.863 63.978 62.100 0.026 0.000 1.179 495 T CB -0.349 68.512 68.868 -0.011 0.000 0.863 495 T HN 0.202 nan 8.240 nan 0.000 0.412 496 M N -0.096 119.512 119.600 0.015 0.000 2.143 496 M HA -0.108 4.403 4.480 0.051 0.000 0.258 496 M C 2.110 178.486 176.300 0.127 0.000 1.071 496 M CA 1.672 56.979 55.300 0.012 0.000 1.088 496 M CB -0.599 31.941 32.600 -0.100 0.000 1.360 496 M HN 0.207 nan 8.290 nan 0.000 0.404 497 F N 1.971 121.953 119.950 0.054 0.000 2.000 497 F HA -0.261 4.296 4.527 0.050 0.000 0.295 497 F C 2.739 178.572 175.800 0.054 0.000 1.159 497 F CA 2.203 60.262 58.000 0.099 0.000 1.171 497 F CB -0.950 38.151 39.000 0.169 0.000 0.971 497 F HN 0.243 nan 8.300 nan 0.000 0.479 498 Q N -0.091 119.578 119.800 -0.218 0.000 2.437 498 Q HA -0.139 4.232 4.340 0.051 0.000 0.210 498 Q C 1.660 177.544 176.000 -0.193 0.000 0.972 498 Q CA 1.421 57.007 55.803 -0.362 0.000 0.903 498 Q CB -0.672 27.967 28.738 -0.165 0.000 0.967 498 Q HN 0.623 nan 8.270 nan 0.000 0.486 499 E N 1.517 121.655 120.200 -0.102 0.000 2.031 499 E HA -0.108 4.272 4.350 0.051 0.000 0.193 499 E C 1.098 177.642 176.600 -0.093 0.000 0.994 499 E CA 0.973 57.328 56.400 -0.075 0.000 0.800 499 E CB 0.028 29.704 29.700 -0.040 0.000 0.752 499 E HN 0.314 nan 8.360 nan 0.000 0.447 500 S N 0.000 115.646 115.700 -0.090 0.000 2.498 500 S HA 0.000 4.500 4.470 0.051 0.000 0.327 500 S CA 0.000 58.152 58.200 -0.079 0.000 1.107 500 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517