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 1m52_1_A DATA FIRST_RESID 232 DATA SEQUENCE YDKWEMERTD ITMKHKLGGG QYGEVYEGVW KKYSLTVAVK TLKEDTMEVE DATA SEQUENCE EFLKEAAVMK EIKHPNLVQL LGVCTREPPF YIITEFMTYG NLLDYLRECN DATA SEQUENCE RQEVSAVVLL YMATQISSAM EYLEKKNFIH RDLAARNCLV GENHLVKVAD DATA SEQUENCE FGLSRLMTGD TYTAHAGAKF PIKWTAPESL AYNKFSIKSD VWAFGVLLWE DATA SEQUENCE IATYGMSPYP GIDLSQVYEL LEKDYRMERP EGCPEKVYEL MRACWQWNPS DATA SEQUENCE DRPSFAEIHQ AFETMFQESS I 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 232 Y HA 0.000 nan 4.550 nan 0.000 0.201 232 Y C 0.000 175.946 175.900 0.077 0.000 1.272 232 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 232 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 233 D N 5.522 125.576 120.400 -0.576 0.000 2.473 233 D HA 0.251 4.892 4.640 0.000 0.000 0.253 233 D C 0.203 176.124 176.300 -0.632 0.000 1.233 233 D CA -0.410 53.310 54.000 -0.467 0.000 0.908 233 D CB 1.577 42.336 40.800 -0.068 0.000 1.170 233 D HN 0.733 nan 8.370 nan 0.000 0.558 234 K N 1.904 121.841 120.400 -0.771 0.000 2.286 234 K HA -0.123 4.197 4.320 0.000 0.000 0.203 234 K C 1.361 177.792 176.600 -0.283 0.000 1.045 234 K CA 1.185 57.183 56.287 -0.481 0.000 0.935 234 K CB -0.141 32.112 32.500 -0.412 0.000 0.737 234 K HN 0.377 nan 8.250 nan 0.000 0.460 235 W N 1.927 123.173 121.300 -0.091 0.000 2.476 235 W HA 0.100 4.761 4.660 0.001 0.000 0.281 235 W C 0.377 176.913 176.519 0.028 0.000 1.230 235 W CA -0.252 57.092 57.345 -0.002 0.000 1.287 235 W CB 0.069 29.522 29.460 -0.011 0.000 1.108 235 W HN -0.105 nan 8.180 nan 0.000 0.567 236 E N 1.099 121.427 120.200 0.212 0.000 2.502 236 E HA 0.028 4.379 4.350 0.000 0.000 0.261 236 E C 0.113 176.806 176.600 0.155 0.000 0.974 236 E CA 0.946 57.442 56.400 0.160 0.000 0.936 236 E CB 0.276 30.044 29.700 0.113 0.000 0.926 236 E HN 0.189 nan 8.360 nan 0.000 0.459 237 M N 1.039 120.720 119.600 0.136 0.000 2.948 237 M HA 0.263 4.743 4.480 0.000 0.000 0.278 237 M C -0.384 175.962 176.300 0.076 0.000 1.293 237 M CA -1.062 54.316 55.300 0.128 0.000 0.777 237 M CB 1.238 33.920 32.600 0.137 0.000 1.713 237 M HN 0.106 nan 8.290 nan 0.000 0.444 238 E N 0.897 121.143 120.200 0.076 0.000 2.200 238 E HA 0.209 4.559 4.350 0.000 0.000 0.283 238 E C 0.363 176.965 176.600 0.004 0.000 1.015 238 E CA 0.123 56.547 56.400 0.039 0.000 0.819 238 E CB 0.996 30.735 29.700 0.065 0.000 1.081 238 E HN 0.522 nan 8.360 nan 0.000 0.397 239 R N 2.607 123.088 120.500 -0.031 0.000 2.293 239 R HA -0.075 4.266 4.340 0.000 0.000 0.219 239 R C 0.684 176.995 176.300 0.019 0.000 1.091 239 R CA 1.619 57.698 56.100 -0.035 0.000 1.004 239 R CB 0.145 30.309 30.300 -0.227 0.000 0.865 239 R HN 0.555 nan 8.270 nan 0.000 0.469 240 T N 0.237 114.794 114.554 0.006 0.000 2.942 240 T HA -0.046 4.304 4.350 0.000 0.000 0.265 240 T C 0.765 175.489 174.700 0.040 0.000 1.062 240 T CA 1.193 63.305 62.100 0.020 0.000 1.139 240 T CB -0.106 68.773 68.868 0.018 0.000 0.883 240 T HN 0.309 nan 8.240 nan 0.000 0.468 241 D N 0.644 121.071 120.400 0.046 0.000 2.221 241 D HA -0.023 4.618 4.640 0.000 0.000 0.204 241 D C 0.448 176.767 176.300 0.030 0.000 0.982 241 D CA 0.746 54.803 54.000 0.096 0.000 0.857 241 D CB -0.061 40.824 40.800 0.140 0.000 0.934 241 D HN 0.292 nan 8.370 nan 0.000 0.475 242 I N 0.364 120.899 120.570 -0.059 0.000 2.488 242 I HA 0.206 4.377 4.170 0.000 0.000 0.299 242 I C 0.168 176.277 176.117 -0.013 0.000 0.984 242 I CA -0.117 61.137 61.300 -0.077 0.000 1.250 242 I CB 1.532 39.438 38.000 -0.157 0.000 1.389 242 I HN -0.283 nan 8.210 nan 0.000 0.488 243 T N 6.264 120.804 114.554 -0.023 0.000 2.864 243 T HA 0.413 4.763 4.350 0.000 0.000 0.310 243 T C 0.285 174.947 174.700 -0.063 0.000 1.040 243 T CA -0.625 61.462 62.100 -0.021 0.000 0.977 243 T CB 0.870 69.742 68.868 0.005 0.000 0.976 243 T HN 0.251 nan 8.240 nan 0.000 0.459 244 M N 3.037 122.582 119.600 -0.092 0.000 2.245 244 M HA 0.360 4.840 4.480 0.000 0.000 0.330 244 M C 0.952 177.209 176.300 -0.072 0.000 1.098 244 M CA 0.370 55.586 55.300 -0.139 0.000 1.172 244 M CB 0.552 33.013 32.600 -0.231 0.000 1.467 244 M HN 0.586 nan 8.290 nan 0.000 0.454 245 K N 0.486 120.860 120.400 -0.042 0.000 2.639 245 K HA 0.191 4.512 4.320 0.000 0.000 0.242 245 K C -0.202 176.491 176.600 0.155 0.000 1.386 245 K CA -0.041 56.269 56.287 0.039 0.000 0.780 245 K CB 0.642 33.163 32.500 0.035 0.000 1.790 245 K HN 0.867 nan 8.250 nan 0.000 0.369 246 H N -0.168 119.002 119.070 0.168 0.000 2.941 246 H HA 0.474 5.030 4.556 0.000 0.000 0.344 246 H C -1.261 174.206 175.328 0.232 0.000 1.235 246 H CA -1.050 55.136 56.048 0.229 0.000 1.149 246 H CB 1.298 31.120 29.762 0.100 0.000 1.885 246 H HN -0.130 nan 8.280 nan 0.000 0.558 247 K N 0.881 121.324 120.400 0.072 0.000 2.237 247 K HA 0.362 4.682 4.320 0.000 0.000 0.270 247 K C -0.893 175.655 176.600 -0.086 0.000 1.015 247 K CA -0.485 55.558 56.287 -0.405 0.000 0.949 247 K CB 0.550 32.842 32.500 -0.346 0.000 0.976 247 K HN 0.526 nan 8.250 nan 0.000 0.472 248 L N 1.797 122.925 121.223 -0.158 0.000 2.334 248 L HA 0.357 4.697 4.340 0.000 0.000 0.272 248 L C 0.949 177.892 176.870 0.122 0.000 1.020 248 L CA -0.244 54.621 54.840 0.041 0.000 0.812 248 L CB 1.754 43.830 42.059 0.029 0.000 1.264 248 L HN 1.024 nan 8.230 nan 0.000 0.439 249 G N 1.399 110.317 108.800 0.197 0.000 2.258 249 G HA2 -0.230 3.731 3.960 0.000 0.000 0.274 249 G HA3 -0.230 3.731 3.960 0.000 0.000 0.274 249 G C 0.925 175.907 174.900 0.137 0.000 1.021 249 G CA 0.722 45.987 45.100 0.276 0.000 0.798 249 G HN 1.394 nan 8.290 nan 0.000 0.507 250 G N -1.348 107.503 108.800 0.086 0.000 2.296 250 G HA2 0.186 4.146 3.960 0.000 0.000 0.282 250 G HA3 0.186 4.146 3.960 0.000 0.000 0.282 250 G C 2.034 176.933 174.900 -0.001 0.000 1.014 250 G CA 0.960 46.081 45.100 0.035 0.000 0.812 250 G HN 2.595 nan 8.290 nan 0.000 0.508 251 G N -0.965 107.830 108.800 -0.007 0.000 2.225 251 G HA2 -0.310 3.651 3.960 0.000 0.000 0.254 251 G HA3 -0.310 3.651 3.960 0.000 0.000 0.254 251 G C 1.250 176.105 174.900 -0.076 0.000 0.988 251 G CA 1.269 46.345 45.100 -0.040 0.000 0.625 251 G HN 1.911 nan 8.290 nan 0.000 0.527 252 Q N -0.673 119.041 119.800 -0.142 0.000 2.443 252 Q HA 0.008 4.348 4.340 0.000 0.000 0.213 252 Q C 1.655 177.343 176.000 -0.520 0.000 0.982 252 Q CA 1.799 57.399 55.803 -0.337 0.000 0.894 252 Q CB -0.326 28.140 28.738 -0.453 0.000 0.947 252 Q HN 0.698 nan 8.270 nan 0.000 0.480 253 Y N -0.338 119.897 120.300 -0.107 0.000 2.500 253 Y HA 0.419 4.970 4.550 0.001 0.000 0.246 253 Y C 1.206 176.989 175.900 -0.195 0.000 1.146 253 Y CA -0.013 57.970 58.100 -0.195 0.000 1.230 253 Y CB 1.379 39.761 38.460 -0.130 0.000 1.214 253 Y HN 0.334 nan 8.280 nan 0.000 0.526 254 G N 0.571 109.357 108.800 -0.024 0.000 2.466 254 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 254 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 254 G C -0.671 174.230 174.900 0.002 0.000 1.237 254 G CA -0.839 44.252 45.100 -0.015 0.000 0.954 254 G HN 0.019 nan 8.290 nan 0.000 0.580 255 E N 0.943 121.181 120.200 0.063 0.000 1.852 255 E HA 0.434 4.784 4.350 0.000 0.000 0.276 255 E C -0.065 176.622 176.600 0.144 0.000 1.163 255 E CA 0.130 56.605 56.400 0.125 0.000 1.117 255 E CB 0.589 30.434 29.700 0.241 0.000 1.124 255 E HN 0.540 nan 8.360 nan 0.000 0.458 256 V N 3.073 122.939 119.914 -0.080 0.000 2.540 256 V HA 0.427 4.547 4.120 0.000 0.000 0.302 256 V C -0.715 175.210 176.094 -0.282 0.000 1.035 256 V CA -0.811 61.472 62.300 -0.027 0.000 0.873 256 V CB 0.962 32.782 31.823 -0.006 0.000 0.992 256 V HN 0.323 nan 8.190 nan 0.000 0.428 257 Y N 0.883 121.142 120.300 -0.068 0.000 2.605 257 Y HA 0.521 5.071 4.550 0.000 0.000 0.343 257 Y C 0.125 175.908 175.900 -0.195 0.000 1.036 257 Y CA -1.128 56.880 58.100 -0.154 0.000 1.065 257 Y CB 1.569 39.933 38.460 -0.160 0.000 1.288 257 Y HN 0.657 nan 8.280 nan 0.000 0.481 258 E N 0.625 120.707 120.200 -0.196 0.000 2.249 258 E HA 0.621 4.971 4.350 0.000 0.000 0.280 258 E C -0.484 175.992 176.600 -0.207 0.000 1.016 258 E CA -0.331 55.901 56.400 -0.279 0.000 0.830 258 E CB 0.973 30.380 29.700 -0.488 0.000 1.081 258 E HN 0.865 nan 8.360 nan 0.000 0.395 259 G N 1.523 110.211 108.800 -0.188 0.000 2.866 259 G HA2 0.548 4.508 3.960 0.000 0.000 0.289 259 G HA3 0.548 4.508 3.960 0.000 0.000 0.289 259 G C -1.418 173.430 174.900 -0.086 0.000 1.396 259 G CA -0.559 44.464 45.100 -0.129 0.000 0.848 259 G HN 0.439 nan 8.290 nan 0.000 0.515 260 V N -0.166 119.735 119.914 -0.022 0.000 2.638 260 V HA 0.433 4.554 4.120 0.000 0.000 0.306 260 V C -1.235 174.960 176.094 0.168 0.000 1.052 260 V CA -0.757 61.581 62.300 0.063 0.000 0.885 260 V CB 2.254 34.105 31.823 0.047 0.000 0.999 260 V HN 0.711 nan 8.190 nan 0.000 0.424 261 W N 5.151 126.483 121.300 0.053 0.000 2.120 261 W HA 0.399 5.060 4.660 0.001 0.000 0.371 261 W C 1.111 177.697 176.519 0.111 0.000 0.865 261 W CA -1.468 55.945 57.345 0.114 0.000 1.529 261 W CB 0.200 29.776 29.460 0.193 0.000 1.623 261 W HN 0.785 nan 8.180 nan 0.000 0.325 262 K N 2.457 123.072 120.400 0.358 0.000 2.067 262 K HA -0.374 3.946 4.320 0.000 0.000 0.226 262 K C 1.904 178.574 176.600 0.116 0.000 1.046 262 K CA 2.853 59.258 56.287 0.195 0.000 0.967 262 K CB -0.145 32.442 32.500 0.146 0.000 0.749 262 K HN 0.264 nan 8.250 nan 0.000 0.456 263 K N -0.216 120.237 120.400 0.090 0.000 2.049 263 K HA -0.228 4.092 4.320 0.000 0.000 0.219 263 K C 1.943 178.287 176.600 -0.426 0.000 1.056 263 K CA 2.397 58.513 56.287 -0.285 0.000 0.946 263 K CB -0.371 31.760 32.500 -0.615 0.000 0.723 263 K HN 0.341 nan 8.250 nan 0.000 0.453 264 Y N 0.038 120.222 120.300 -0.194 0.000 2.524 264 Y HA 0.213 4.764 4.550 0.000 0.000 0.266 264 Y C 0.538 176.398 175.900 -0.067 0.000 1.180 264 Y CA -0.359 57.634 58.100 -0.179 0.000 1.244 264 Y CB 0.233 38.498 38.460 -0.325 0.000 1.125 264 Y HN -0.049 nan 8.280 nan 0.000 0.524 265 S N 0.715 116.485 115.700 0.117 0.000 3.419 265 S HA -0.242 4.228 4.470 0.000 0.000 0.350 265 S C 0.124 174.791 174.600 0.110 0.000 1.128 265 S CA 0.409 58.669 58.200 0.099 0.000 0.999 265 S CB -1.522 61.710 63.200 0.055 0.000 0.923 265 S HN 0.522 nan 8.310 nan 0.000 0.522 266 L N 1.714 123.036 121.223 0.164 0.000 2.292 266 L HA 0.304 4.644 4.340 0.000 0.000 0.284 266 L C 0.392 177.348 176.870 0.143 0.000 1.065 266 L CA -0.239 54.684 54.840 0.138 0.000 0.806 266 L CB 1.128 43.257 42.059 0.117 0.000 1.175 266 L HN 0.095 nan 8.230 nan 0.000 0.431 267 T N 4.626 119.223 114.554 0.073 0.000 2.794 267 T HA 0.424 4.775 4.350 0.000 0.000 0.296 267 T C -0.039 174.683 174.700 0.036 0.000 0.949 267 T CA -0.363 61.721 62.100 -0.027 0.000 1.101 267 T CB 1.110 69.878 68.868 -0.165 0.000 0.905 267 T HN 0.494 nan 8.240 nan 0.000 0.516 268 V N 0.141 120.057 119.914 0.004 0.000 3.156 268 V HA 1.031 5.151 4.120 0.000 0.000 0.311 268 V C -0.601 175.541 176.094 0.080 0.000 1.208 268 V CA -1.634 60.732 62.300 0.110 0.000 1.063 268 V CB 1.611 33.516 31.823 0.137 0.000 1.098 268 V HN 0.931 nan 8.190 nan 0.000 0.452 269 A N 0.641 123.551 122.820 0.150 0.000 2.318 269 A HA 0.862 5.182 4.320 0.000 0.000 0.324 269 A C -0.748 176.850 177.584 0.023 0.000 1.170 269 A CA -0.639 51.477 52.037 0.132 0.000 0.810 269 A CB 1.388 20.486 19.000 0.163 0.000 1.198 269 A HN 1.438 nan 8.150 nan 0.000 0.484 270 V N 2.953 122.863 119.914 -0.007 0.000 2.443 270 V HA 0.346 4.466 4.120 0.000 0.000 0.293 270 V C 0.042 176.159 176.094 0.038 0.000 1.021 270 V CA -0.704 61.549 62.300 -0.078 0.000 0.848 270 V CB 1.383 33.026 31.823 -0.300 0.000 0.998 270 V HN 0.938 nan 8.190 nan 0.000 0.424 271 K N 3.129 123.584 120.400 0.092 0.000 2.234 271 K HA 0.636 4.956 4.320 0.000 0.000 0.282 271 K C -0.404 176.428 176.600 0.387 0.000 1.039 271 K CA -0.116 56.305 56.287 0.224 0.000 0.928 271 K CB 0.977 33.589 32.500 0.187 0.000 1.039 271 K HN 0.795 nan 8.250 nan 0.000 0.470 272 T N 3.536 118.317 114.554 0.377 0.000 2.907 272 T HA 0.366 4.716 4.350 0.000 0.000 0.292 272 T C -1.212 173.558 174.700 0.118 0.000 1.043 272 T CA -0.812 61.476 62.100 0.313 0.000 1.003 272 T CB 1.385 70.403 68.868 0.249 0.000 1.084 272 T HN 0.387 nan 8.240 nan 0.000 0.483 273 L N 2.464 123.562 121.223 -0.210 0.000 2.325 273 L HA 0.533 4.874 4.340 0.000 0.000 0.278 273 L C 0.175 176.992 176.870 -0.090 0.000 1.023 273 L CA -0.416 54.229 54.840 -0.326 0.000 0.811 273 L CB 0.899 42.484 42.059 -0.790 0.000 1.249 273 L HN 0.573 nan 8.230 nan 0.000 0.431 274 K N 2.572 122.950 120.400 -0.037 0.000 2.386 274 K HA 0.152 4.472 4.320 0.000 0.000 0.249 274 K C 0.873 177.463 176.600 -0.015 0.000 1.055 274 K CA 0.053 56.336 56.287 -0.007 0.000 0.930 274 K CB 0.437 32.944 32.500 0.012 0.000 1.230 274 K HN 0.720 nan 8.250 nan 0.000 0.507 275 E N 0.561 120.753 120.200 -0.014 0.000 2.033 275 E HA -0.110 4.240 4.350 0.000 0.000 0.189 275 E C -0.277 176.321 176.600 -0.003 0.000 0.979 275 E CA 0.932 57.322 56.400 -0.017 0.000 0.802 275 E CB 0.024 29.710 29.700 -0.022 0.000 0.763 275 E HN 0.322 nan 8.360 nan 0.000 0.449 276 D N 1.477 121.875 120.400 -0.002 0.000 2.412 276 D HA 0.298 4.938 4.640 0.000 0.000 0.224 276 D C -1.082 175.218 176.300 -0.001 0.000 1.093 276 D CA 0.178 54.178 54.000 -0.000 0.000 0.850 276 D CB 1.430 42.230 40.800 -0.001 0.000 1.046 276 D HN 0.276 nan 8.370 nan 0.000 0.507 277 T N -0.615 113.938 114.554 -0.001 0.000 2.893 277 T HA 0.231 4.581 4.350 0.000 0.000 0.337 277 T C 0.077 174.771 174.700 -0.011 0.000 1.587 277 T CA -0.886 61.210 62.100 -0.007 0.000 1.066 277 T CB 0.901 69.762 68.868 -0.012 0.000 1.414 277 T HN -0.014 nan 8.240 nan 0.000 0.488 278 M N 1.418 121.009 119.600 -0.013 0.000 2.738 278 M HA 0.287 4.767 4.480 0.000 0.000 0.295 278 M C 0.805 177.090 176.300 -0.024 0.000 1.266 278 M CA -0.189 55.099 55.300 -0.019 0.000 0.985 278 M CB -0.572 32.018 32.600 -0.018 0.000 1.365 278 M HN 0.682 nan 8.290 nan 0.000 0.492 279 E N 0.266 120.452 120.200 -0.023 0.000 2.340 279 E HA 0.050 4.400 4.350 0.000 0.000 0.194 279 E C 2.030 178.621 176.600 -0.014 0.000 0.996 279 E CA 0.547 56.943 56.400 -0.006 0.000 0.869 279 E CB 0.290 30.000 29.700 0.016 0.000 0.835 279 E HN 0.250 nan 8.360 nan 0.000 0.493 280 V N 2.196 122.058 119.914 -0.087 0.000 2.363 280 V HA -0.324 3.797 4.120 0.000 0.000 0.254 280 V C 2.488 178.508 176.094 -0.124 0.000 1.074 280 V CA 2.401 64.581 62.300 -0.200 0.000 1.069 280 V CB -0.549 31.128 31.823 -0.244 0.000 0.659 280 V HN 0.340 nan 8.190 nan 0.000 0.455 281 E N -0.023 120.135 120.200 -0.070 0.000 2.028 281 E HA -0.288 4.063 4.350 0.000 0.000 0.191 281 E C 2.224 178.804 176.600 -0.033 0.000 0.988 281 E CA 1.621 57.989 56.400 -0.053 0.000 0.799 281 E CB -0.081 29.594 29.700 -0.042 0.000 0.755 281 E HN 0.619 nan 8.360 nan 0.000 0.447 282 E N 0.014 120.205 120.200 -0.015 0.000 2.047 282 E HA -0.168 4.182 4.350 0.000 0.000 0.191 282 E C 1.742 178.343 176.600 0.002 0.000 0.987 282 E CA 1.121 57.514 56.400 -0.012 0.000 0.799 282 E CB -0.470 29.223 29.700 -0.012 0.000 0.752 282 E HN 0.340 nan 8.360 nan 0.000 0.449 283 F N 0.055 119.939 119.950 -0.111 0.000 2.091 283 F HA -0.235 4.292 4.527 0.000 0.000 0.299 283 F C 1.765 177.489 175.800 -0.128 0.000 1.103 283 F CA 1.191 59.124 58.000 -0.111 0.000 1.228 283 F CB -0.220 38.693 39.000 -0.145 0.000 0.984 283 F HN 0.104 nan 8.300 nan 0.000 0.477 284 L N 0.496 121.730 121.223 0.018 0.000 2.046 284 L HA -0.203 4.137 4.340 0.000 0.000 0.208 284 L C 2.301 179.110 176.870 -0.102 0.000 1.077 284 L CA 1.750 56.554 54.840 -0.061 0.000 0.747 284 L CB -0.986 41.027 42.059 -0.076 0.000 0.896 284 L HN 0.068 nan 8.230 nan 0.000 0.432 285 K N -0.841 119.507 120.400 -0.086 0.000 2.097 285 K HA -0.210 4.110 4.320 0.000 0.000 0.205 285 K C 2.037 178.569 176.600 -0.113 0.000 1.050 285 K CA 1.305 57.545 56.287 -0.078 0.000 0.938 285 K CB -0.090 32.379 32.500 -0.051 0.000 0.718 285 K HN 0.347 nan 8.250 nan 0.000 0.442 286 E N 0.798 120.902 120.200 -0.160 0.000 2.038 286 E HA -0.244 4.106 4.350 0.000 0.000 0.195 286 E C 1.960 178.416 176.600 -0.241 0.000 1.000 286 E CA 1.287 57.569 56.400 -0.196 0.000 0.803 286 E CB -0.073 29.475 29.700 -0.254 0.000 0.750 286 E HN 0.313 nan 8.360 nan 0.000 0.448 287 A N 1.290 123.927 122.820 -0.305 0.000 1.883 287 A HA -0.194 4.126 4.320 0.000 0.000 0.217 287 A C 2.446 179.872 177.584 -0.263 0.000 1.186 287 A CA 2.272 54.130 52.037 -0.299 0.000 0.624 287 A CB -1.042 17.803 19.000 -0.258 0.000 0.822 287 A HN 0.451 nan 8.150 nan 0.000 0.444 288 A N -0.631 122.078 122.820 -0.186 0.000 1.883 288 A HA -0.072 4.249 4.320 0.000 0.000 0.217 288 A C 2.258 179.761 177.584 -0.134 0.000 1.186 288 A CA 2.046 53.997 52.037 -0.143 0.000 0.624 288 A CB -1.123 17.831 19.000 -0.077 0.000 0.822 288 A HN 0.478 nan 8.150 nan 0.000 0.444 289 V N -0.049 119.804 119.914 -0.103 0.000 2.332 289 V HA -0.333 3.787 4.120 0.000 0.000 0.248 289 V C 2.604 178.600 176.094 -0.163 0.000 1.055 289 V CA 2.261 64.529 62.300 -0.053 0.000 1.038 289 V CB -0.727 31.082 31.823 -0.023 0.000 0.651 289 V HN 0.586 nan 8.190 nan 0.000 0.450 290 M N -0.723 118.732 119.600 -0.242 0.000 2.446 290 M HA -0.175 4.305 4.480 0.000 0.000 0.263 290 M C 1.926 177.985 176.300 -0.403 0.000 1.066 290 M CA 1.515 56.631 55.300 -0.307 0.000 1.087 290 M CB -0.398 32.010 32.600 -0.321 0.000 1.406 290 M HN 0.304 nan 8.290 nan 0.000 0.459 291 K N -0.191 119.938 120.400 -0.453 0.000 2.418 291 K HA -0.027 4.293 4.320 0.000 0.000 0.195 291 K C 1.281 177.805 176.600 -0.127 0.000 1.035 291 K CA 0.576 56.520 56.287 -0.571 0.000 1.003 291 K CB 0.189 32.301 32.500 -0.646 0.000 0.793 291 K HN 0.428 nan 8.250 nan 0.000 0.494 292 E N 0.791 120.944 120.200 -0.078 0.000 2.340 292 E HA 0.071 4.421 4.350 0.000 0.000 0.198 292 E C 0.511 177.146 176.600 0.058 0.000 0.961 292 E CA 0.027 56.451 56.400 0.040 0.000 0.905 292 E CB 0.375 30.130 29.700 0.092 0.000 0.884 292 E HN 0.295 nan 8.360 nan 0.000 0.491 293 I N -0.485 120.067 120.570 -0.031 0.000 2.365 293 I HA 0.427 4.597 4.170 0.000 0.000 0.291 293 I C -0.453 175.660 176.117 -0.006 0.000 1.004 293 I CA -0.633 60.689 61.300 0.037 0.000 1.311 293 I CB 1.059 38.991 38.000 -0.114 0.000 1.401 293 I HN -0.260 nan 8.210 nan 0.000 0.491 294 K N 5.702 126.091 120.400 -0.018 0.000 2.695 294 K HA 0.356 4.677 4.320 0.000 0.000 0.255 294 K C -1.752 174.630 176.600 -0.363 0.000 1.016 294 K CA -0.538 55.675 56.287 -0.123 0.000 0.928 294 K CB 0.933 33.432 32.500 -0.002 0.000 1.235 294 K HN 0.860 nan 8.250 nan 0.000 0.467 295 H N 4.843 123.596 119.070 -0.528 0.000 2.974 295 H HA 0.253 4.809 4.556 0.001 0.000 0.366 295 H C -2.319 172.799 175.328 -0.351 0.000 1.155 295 H CA -1.684 53.998 56.048 -0.610 0.000 1.186 295 H CB 2.477 31.616 29.762 -1.038 0.000 1.799 295 H HN 0.352 nan 8.280 nan 0.000 0.541 296 P HA -0.087 nan 4.420 nan 0.000 0.223 296 P C -0.164 177.075 177.300 -0.101 0.000 1.144 296 P CA 1.089 64.022 63.100 -0.280 0.000 0.783 296 P CB 0.386 31.886 31.700 -0.333 0.000 0.771 297 N N -0.909 117.885 118.700 0.157 0.000 2.338 297 N HA 0.272 5.013 4.740 0.000 0.000 0.251 297 N C -0.319 175.128 175.510 -0.105 0.000 1.199 297 N CA -0.128 52.931 53.050 0.015 0.000 0.879 297 N CB 0.417 38.894 38.487 -0.016 0.000 1.159 297 N HN 0.085 nan 8.380 nan 0.000 0.514 298 L N 0.772 121.929 121.223 -0.110 0.000 2.408 298 L HA 0.493 4.834 4.340 0.000 0.000 0.268 298 L C -0.260 176.514 176.870 -0.161 0.000 0.986 298 L CA -1.206 53.523 54.840 -0.186 0.000 0.820 298 L CB 2.428 44.349 42.059 -0.231 0.000 1.303 298 L HN -0.147 nan 8.230 nan 0.000 0.411 299 V N 2.396 122.208 119.914 -0.171 0.000 2.617 299 V HA -0.095 4.025 4.120 0.000 0.000 0.304 299 V C 0.319 176.342 176.094 -0.119 0.000 1.040 299 V CA 0.220 62.434 62.300 -0.142 0.000 1.149 299 V CB 0.892 32.623 31.823 -0.153 0.000 0.914 299 V HN 0.709 nan 8.190 nan 0.000 0.487 300 Q N 3.855 123.609 119.800 -0.077 0.000 2.267 300 Q HA 0.426 4.766 4.340 0.000 0.000 0.255 300 Q C -0.784 175.209 176.000 -0.012 0.000 0.923 300 Q CA -0.398 55.380 55.803 -0.042 0.000 0.925 300 Q CB 1.401 30.135 28.738 -0.005 0.000 1.195 300 Q HN 0.651 nan 8.270 nan 0.000 0.417 301 L N 4.777 125.975 121.223 -0.042 0.000 2.380 301 L HA 0.212 4.552 4.340 0.000 0.000 0.273 301 L C -0.464 176.526 176.870 0.200 0.000 1.138 301 L CA 0.655 55.459 54.840 -0.061 0.000 0.832 301 L CB 0.461 42.294 42.059 -0.378 0.000 1.124 301 L HN 0.981 nan 8.230 nan 0.000 0.454 302 L N 3.991 125.370 121.223 0.261 0.000 2.500 302 L HA 0.538 4.879 4.340 0.000 0.000 0.219 302 L C 0.874 178.094 176.870 0.582 0.000 1.057 302 L CA 0.389 55.501 54.840 0.453 0.000 0.854 302 L CB 0.161 42.482 42.059 0.437 0.000 1.078 302 L HN 0.847 nan 8.230 nan 0.000 0.480 303 G N -0.213 108.815 108.800 0.379 0.000 2.328 303 G HA2 0.447 4.408 3.960 0.000 0.000 0.295 303 G HA3 0.447 4.408 3.960 0.000 0.000 0.295 303 G C -1.869 173.133 174.900 0.170 0.000 1.413 303 G CA 0.001 45.327 45.100 0.377 0.000 0.817 303 G HN -0.114 nan 8.290 nan 0.000 0.546 304 V N -3.772 116.257 119.914 0.192 0.000 3.078 304 V HA 0.821 4.942 4.120 0.000 0.000 0.311 304 V C -0.529 175.669 176.094 0.174 0.000 1.138 304 V CA -1.101 61.297 62.300 0.163 0.000 1.007 304 V CB 1.625 33.521 31.823 0.122 0.000 1.045 304 V HN 1.275 nan 8.190 nan 0.000 0.432 305 C N 2.270 121.698 119.300 0.213 0.000 3.002 305 C HA 0.623 5.083 4.460 0.000 0.000 0.248 305 C C 1.047 176.165 174.990 0.214 0.000 1.153 305 C CA 0.325 59.419 59.018 0.125 0.000 1.502 305 C CB -0.352 27.378 27.740 -0.016 0.000 1.805 305 C HN 1.072 nan 8.230 nan 0.000 0.450 306 T N -2.209 112.504 114.554 0.264 0.000 3.296 306 T HA 0.195 4.545 4.350 0.000 0.000 0.285 306 T C 1.149 176.090 174.700 0.403 0.000 1.014 306 T CA -0.257 62.131 62.100 0.480 0.000 0.920 306 T CB -0.012 69.049 68.868 0.322 0.000 1.143 306 T HN 0.563 nan 8.240 nan 0.000 0.522 307 R N 0.972 121.586 120.500 0.191 0.000 2.087 307 R HA 0.253 4.594 4.340 0.000 0.000 0.216 307 R C -0.262 176.066 176.300 0.046 0.000 1.114 307 R CA 0.771 56.946 56.100 0.123 0.000 1.002 307 R CB 0.212 30.544 30.300 0.053 0.000 0.903 307 R HN 0.431 nan 8.270 nan 0.000 0.445 308 E N -0.179 119.920 120.200 -0.169 0.000 2.343 308 E HA 0.353 4.704 4.350 0.000 0.000 0.270 308 E C -2.756 173.372 176.600 -0.787 0.000 0.895 308 E CA -2.578 53.613 56.400 -0.348 0.000 0.767 308 E CB 1.106 30.672 29.700 -0.222 0.000 1.248 308 E HN -0.171 nan 8.360 nan 0.000 0.440 309 P HA 0.234 nan 4.420 nan 0.000 0.274 309 P C -2.408 174.550 177.300 -0.570 0.000 1.231 309 P CA -1.052 61.478 63.100 -0.951 0.000 0.790 309 P CB -0.033 31.329 31.700 -0.562 0.000 0.951 310 P HA 0.232 nan 4.420 nan 0.000 0.278 310 P C -0.838 176.076 177.300 -0.644 0.000 1.238 310 P CA -0.101 62.701 63.100 -0.497 0.000 0.794 310 P CB 0.307 31.844 31.700 -0.272 0.000 0.955 311 F N 1.266 121.062 119.950 -0.258 0.000 2.389 311 F HA 0.340 4.867 4.527 0.000 0.000 0.337 311 F C 0.559 176.462 175.800 0.170 0.000 1.112 311 F CA 0.331 58.237 58.000 -0.156 0.000 1.192 311 F CB 0.500 39.342 39.000 -0.264 0.000 1.185 311 F HN 0.237 nan 8.300 nan 0.000 0.552 312 Y N 2.597 123.098 120.300 0.335 0.000 2.462 312 Y HA 0.624 5.174 4.550 0.001 0.000 0.346 312 Y C -0.372 175.702 175.900 0.291 0.000 0.976 312 Y CA -1.262 57.006 58.100 0.280 0.000 1.044 312 Y CB 2.302 40.811 38.460 0.082 0.000 1.230 312 Y HN 0.255 nan 8.280 nan 0.000 0.455 313 I N 5.064 125.841 120.570 0.345 0.000 2.468 313 I HA 0.345 4.516 4.170 0.000 0.000 0.285 313 I C -1.016 175.121 176.117 0.033 0.000 1.039 313 I CA -0.512 60.841 61.300 0.087 0.000 1.074 313 I CB 1.803 39.736 38.000 -0.112 0.000 1.228 313 I HN 0.423 nan 8.210 nan 0.000 0.436 314 I N 6.014 126.588 120.570 0.006 0.000 2.354 314 I HA 0.424 4.595 4.170 0.000 0.000 0.292 314 I C 0.312 176.444 176.117 0.026 0.000 0.989 314 I CA -0.222 61.063 61.300 -0.024 0.000 1.188 314 I CB 1.920 39.852 38.000 -0.113 0.000 1.342 314 I HN 0.543 nan 8.210 nan 0.000 0.457 315 T N 1.159 115.736 114.554 0.038 0.000 2.907 315 T HA 0.477 4.828 4.350 0.000 0.000 0.290 315 T C -0.396 174.363 174.700 0.099 0.000 1.066 315 T CA -1.041 61.090 62.100 0.053 0.000 1.012 315 T CB 1.573 70.443 68.868 0.002 0.000 1.184 315 T HN 0.640 nan 8.240 nan 0.000 0.522 316 E N 0.488 120.739 120.200 0.085 0.000 2.422 316 E HA 0.278 4.628 4.350 0.000 0.000 0.260 316 E C -1.144 175.537 176.600 0.134 0.000 1.108 316 E CA -0.789 55.676 56.400 0.107 0.000 0.943 316 E CB 0.310 30.041 29.700 0.051 0.000 0.961 316 E HN 0.504 nan 8.360 nan 0.000 0.443 317 F N 2.295 122.249 119.950 0.008 0.000 2.415 317 F HA 0.286 4.813 4.527 0.000 0.000 0.348 317 F C -0.564 175.232 175.800 -0.006 0.000 1.119 317 F CA -1.238 56.760 58.000 -0.004 0.000 1.069 317 F CB 1.197 40.202 39.000 0.009 0.000 1.124 317 F HN 0.345 nan 8.300 nan 0.000 0.472 318 M N 6.201 125.339 119.600 -0.770 0.000 2.069 318 M HA 0.126 4.606 4.480 0.000 0.000 0.349 318 M C 1.360 177.102 176.300 -0.930 0.000 1.194 318 M CA -0.163 54.781 55.300 -0.594 0.000 1.081 318 M CB 0.613 32.979 32.600 -0.390 0.000 1.500 318 M HN 0.782 nan 8.290 nan 0.000 0.438 319 T N -0.164 114.098 114.554 -0.487 0.000 2.929 319 T HA -0.144 4.206 4.350 0.000 0.000 0.271 319 T C 0.970 175.539 174.700 -0.218 0.000 1.085 319 T CA 1.364 63.309 62.100 -0.257 0.000 1.125 319 T CB -0.280 68.615 68.868 0.044 0.000 0.874 319 T HN 0.566 nan 8.240 nan 0.000 0.494 320 Y N 1.980 122.178 120.300 -0.169 0.000 2.607 320 Y HA 0.499 5.049 4.550 0.000 0.000 0.266 320 Y C 1.774 177.651 175.900 -0.039 0.000 1.178 320 Y CA -0.457 57.613 58.100 -0.050 0.000 1.226 320 Y CB -0.068 38.362 38.460 -0.050 0.000 1.144 320 Y HN 0.580 nan 8.280 nan 0.000 0.528 321 G N 1.515 110.301 108.800 -0.024 0.000 2.598 321 G HA2 -0.355 3.605 3.960 0.000 0.000 0.244 321 G HA3 -0.355 3.605 3.960 0.000 0.000 0.244 321 G C -0.272 174.628 174.900 -0.001 0.000 1.302 321 G CA -0.256 44.840 45.100 -0.005 0.000 0.903 321 G HN 0.585 nan 8.290 nan 0.000 0.575 322 N N -0.283 118.462 118.700 0.075 0.000 2.513 322 N HA 0.458 5.198 4.740 0.000 0.000 0.274 322 N C 1.242 176.823 175.510 0.118 0.000 1.189 322 N CA -0.029 53.074 53.050 0.089 0.000 0.975 322 N CB 1.159 39.768 38.487 0.202 0.000 1.157 322 N HN 1.057 nan 8.380 nan 0.000 0.465 323 L N 0.930 122.198 121.223 0.075 0.000 2.187 323 L HA -0.010 4.330 4.340 0.000 0.000 0.213 323 L C 1.550 178.531 176.870 0.185 0.000 1.100 323 L CA 1.324 56.229 54.840 0.109 0.000 0.765 323 L CB -0.908 41.170 42.059 0.033 0.000 0.904 323 L HN 0.789 nan 8.230 nan 0.000 0.437 324 L N -0.535 120.788 121.223 0.166 0.000 2.005 324 L HA -0.159 4.181 4.340 0.000 0.000 0.207 324 L C 2.116 179.098 176.870 0.186 0.000 1.072 324 L CA 1.900 56.846 54.840 0.176 0.000 0.744 324 L CB -1.009 41.149 42.059 0.166 0.000 0.895 324 L HN 0.296 nan 8.230 nan 0.000 0.433 325 D N -1.526 118.988 120.400 0.190 0.000 2.117 325 D HA -0.260 4.380 4.640 0.000 0.000 0.197 325 D C 2.058 178.482 176.300 0.206 0.000 0.987 325 D CA 1.535 55.642 54.000 0.179 0.000 0.829 325 D CB -0.364 40.541 40.800 0.175 0.000 0.961 325 D HN 0.424 nan 8.370 nan 0.000 0.460 326 Y N 1.582 121.954 120.300 0.120 0.000 2.114 326 Y HA -0.208 4.342 4.550 0.000 0.000 0.282 326 Y C 2.302 178.282 175.900 0.134 0.000 1.165 326 Y CA 1.399 59.578 58.100 0.132 0.000 1.148 326 Y CB -0.446 38.085 38.460 0.118 0.000 0.972 326 Y HN -0.078 nan 8.280 nan 0.000 0.504 327 L N -0.531 120.816 121.223 0.206 0.000 2.093 327 L HA -0.200 4.141 4.340 0.000 0.000 0.208 327 L C 2.485 179.443 176.870 0.147 0.000 1.085 327 L CA 1.352 56.300 54.840 0.181 0.000 0.755 327 L CB -0.460 41.714 42.059 0.193 0.000 0.904 327 L HN 0.132 nan 8.230 nan 0.000 0.435 328 R N -0.110 120.459 120.500 0.115 0.000 2.189 328 R HA -0.110 4.230 4.340 0.000 0.000 0.218 328 R C 1.672 177.985 176.300 0.022 0.000 1.074 328 R CA 1.017 57.165 56.100 0.080 0.000 0.991 328 R CB 0.024 30.381 30.300 0.095 0.000 0.883 328 R HN 0.459 nan 8.270 nan 0.000 0.457 329 E N -0.328 119.870 120.200 -0.003 0.000 2.413 329 E HA 0.007 4.357 4.350 0.000 0.000 0.203 329 E C 0.725 177.268 176.600 -0.095 0.000 0.957 329 E CA -0.050 56.332 56.400 -0.031 0.000 0.950 329 E CB 0.331 30.036 29.700 0.009 0.000 0.957 329 E HN 0.309 nan 8.360 nan 0.000 0.497 330 C N 1.866 121.056 119.300 -0.184 0.000 2.745 330 C HA 0.076 4.536 4.460 0.000 0.000 0.402 330 C C 0.681 175.569 174.990 -0.170 0.000 1.261 330 C CA -1.258 57.608 59.018 -0.254 0.000 1.908 330 C CB -0.217 27.295 27.740 -0.381 0.000 2.707 330 C HN 0.239 nan 8.230 nan 0.000 0.672 331 N N 1.415 120.038 118.700 -0.128 0.000 2.422 331 N HA 0.229 4.969 4.740 0.000 0.000 0.264 331 N C 0.885 176.321 175.510 -0.123 0.000 1.063 331 N CA -0.245 52.745 53.050 -0.101 0.000 0.959 331 N CB 0.371 38.832 38.487 -0.043 0.000 1.087 331 N HN 0.746 nan 8.380 nan 0.000 0.483 332 R N 1.851 122.230 120.500 -0.200 0.000 2.307 332 R HA 0.038 4.379 4.340 0.000 0.000 0.199 332 R C 0.755 177.002 176.300 -0.089 0.000 1.000 332 R CA 0.452 56.408 56.100 -0.240 0.000 1.023 332 R CB 0.299 30.293 30.300 -0.511 0.000 0.908 332 R HN 0.609 nan 8.270 nan 0.000 0.473 333 Q N 0.284 120.049 119.800 -0.059 0.000 2.302 333 Q HA -0.063 4.278 4.340 0.000 0.000 0.202 333 Q C 1.581 177.588 176.000 0.011 0.000 0.936 333 Q CA 0.970 56.761 55.803 -0.019 0.000 0.886 333 Q CB 0.402 29.129 28.738 -0.019 0.000 0.986 333 Q HN 0.470 nan 8.270 nan 0.000 0.487 334 E N 0.097 120.308 120.200 0.018 0.000 2.057 334 E HA -0.006 4.345 4.350 0.000 0.000 0.190 334 E C 0.008 176.643 176.600 0.058 0.000 0.969 334 E CA 0.285 56.724 56.400 0.065 0.000 0.812 334 E CB 0.671 30.424 29.700 0.089 0.000 0.777 334 E HN -0.055 nan 8.360 nan 0.000 0.455 335 V N 3.652 123.583 119.914 0.028 0.000 2.223 335 V HA 0.059 4.179 4.120 0.000 0.000 0.249 335 V C 0.332 176.481 176.094 0.091 0.000 1.233 335 V CA -0.062 62.228 62.300 -0.016 0.000 1.131 335 V CB -0.227 31.622 31.823 0.043 0.000 1.298 335 V HN 0.262 nan 8.190 nan 0.000 0.498 336 S N 3.449 119.179 115.700 0.049 0.000 2.666 336 S HA 0.667 5.137 4.470 0.000 0.000 0.279 336 S C 1.638 176.289 174.600 0.085 0.000 1.149 336 S CA -0.002 58.255 58.200 0.094 0.000 1.020 336 S CB 1.506 64.741 63.200 0.058 0.000 1.127 336 S HN 0.592 nan 8.310 nan 0.000 0.537 337 A N 0.224 123.092 122.820 0.080 0.000 1.917 337 A HA -0.064 4.256 4.320 0.000 0.000 0.219 337 A C 2.286 179.923 177.584 0.088 0.000 1.182 337 A CA 1.939 54.011 52.037 0.059 0.000 0.633 337 A CB -1.480 17.549 19.000 0.050 0.000 0.819 337 A HN 1.081 nan 8.150 nan 0.000 0.448 338 V N -0.397 119.578 119.914 0.102 0.000 2.407 338 V HA -0.168 3.952 4.120 0.000 0.000 0.248 338 V C 2.361 178.604 176.094 0.249 0.000 1.055 338 V CA 2.320 64.725 62.300 0.175 0.000 1.049 338 V CB -0.315 31.579 31.823 0.118 0.000 0.662 338 V HN 0.323 nan 8.190 nan 0.000 0.455 339 V N 0.052 120.044 119.914 0.130 0.000 2.358 339 V HA -0.207 3.914 4.120 0.000 0.000 0.246 339 V C 2.405 178.540 176.094 0.069 0.000 1.047 339 V CA 2.194 64.539 62.300 0.075 0.000 1.035 339 V CB -0.485 31.227 31.823 -0.185 0.000 0.658 339 V HN 0.504 nan 8.190 nan 0.000 0.452 340 L N -0.924 120.311 121.223 0.021 0.000 2.012 340 L HA -0.212 4.128 4.340 0.000 0.000 0.210 340 L C 2.480 179.361 176.870 0.017 0.000 1.073 340 L CA 1.253 56.069 54.840 -0.040 0.000 0.748 340 L CB -0.642 41.347 42.059 -0.116 0.000 0.891 340 L HN 0.312 nan 8.230 nan 0.000 0.431 341 L N -0.893 120.410 121.223 0.134 0.000 2.042 341 L HA -0.279 4.062 4.340 0.000 0.000 0.210 341 L C 2.488 179.454 176.870 0.160 0.000 1.076 341 L CA 1.792 56.786 54.840 0.258 0.000 0.749 341 L CB -0.802 41.483 42.059 0.377 0.000 0.893 341 L HN 0.202 nan 8.230 nan 0.000 0.432 342 Y N -0.521 119.741 120.300 -0.065 0.000 2.181 342 Y HA -0.270 4.281 4.550 0.001 0.000 0.288 342 Y C 2.386 178.103 175.900 -0.305 0.000 1.146 342 Y CA 1.942 59.755 58.100 -0.478 0.000 1.164 342 Y CB -0.337 37.926 38.460 -0.328 0.000 0.982 342 Y HN 0.202 nan 8.280 nan 0.000 0.515 343 M N -0.536 118.882 119.600 -0.302 0.000 2.175 343 M HA -0.136 4.344 4.480 0.000 0.000 0.264 343 M C 2.422 178.529 176.300 -0.322 0.000 1.063 343 M CA 1.605 56.692 55.300 -0.356 0.000 1.119 343 M CB -0.502 31.988 32.600 -0.183 0.000 1.377 343 M HN 0.366 nan 8.290 nan 0.000 0.415 344 A N -0.171 122.472 122.820 -0.296 0.000 1.969 344 A HA -0.104 4.216 4.320 0.000 0.000 0.218 344 A C 2.179 179.494 177.584 -0.450 0.000 1.169 344 A CA 1.894 53.674 52.037 -0.428 0.000 0.635 344 A CB -0.941 17.654 19.000 -0.674 0.000 0.810 344 A HN 0.429 nan 8.150 nan 0.000 0.445 345 T N 0.108 114.467 114.554 -0.325 0.000 2.737 345 T HA -0.152 4.198 4.350 0.000 0.000 0.265 345 T C 2.069 176.686 174.700 -0.138 0.000 1.038 345 T CA 1.662 63.690 62.100 -0.121 0.000 1.144 345 T CB -0.241 68.577 68.868 -0.083 0.000 0.866 345 T HN 0.633 nan 8.240 nan 0.000 0.434 346 Q N 0.380 119.992 119.800 -0.313 0.000 2.061 346 Q HA -0.037 4.304 4.340 0.000 0.000 0.204 346 Q C 2.391 178.246 176.000 -0.241 0.000 0.984 346 Q CA 1.342 56.970 55.803 -0.292 0.000 0.846 346 Q CB -0.416 28.066 28.738 -0.426 0.000 0.902 346 Q HN 0.511 nan 8.270 nan 0.000 0.421 347 I N 1.004 121.443 120.570 -0.220 0.000 2.226 347 I HA -0.275 3.895 4.170 0.000 0.000 0.245 347 I C 2.655 178.621 176.117 -0.251 0.000 1.100 347 I CA 1.365 62.560 61.300 -0.174 0.000 1.374 347 I CB -0.505 37.481 38.000 -0.023 0.000 1.057 347 I HN 0.244 nan 8.210 nan 0.000 0.413 348 S N -0.559 115.009 115.700 -0.221 0.000 2.402 348 S HA -0.181 4.289 4.470 0.000 0.000 0.229 348 S C 2.126 176.482 174.600 -0.405 0.000 1.021 348 S CA 1.429 59.396 58.200 -0.387 0.000 0.974 348 S CB -0.437 62.667 63.200 -0.161 0.000 0.800 348 S HN 0.402 nan 8.310 nan 0.000 0.484 349 S N 1.819 117.271 115.700 -0.414 0.000 2.355 349 S HA 0.051 4.521 4.470 0.000 0.000 0.222 349 S C 2.165 176.414 174.600 -0.585 0.000 1.031 349 S CA 1.194 59.020 58.200 -0.625 0.000 0.993 349 S CB -0.934 62.066 63.200 -0.333 0.000 0.859 349 S HN 0.796 nan 8.310 nan 0.000 0.453 350 A N 1.821 124.267 122.820 -0.623 0.000 1.902 350 A HA -0.022 4.298 4.320 0.000 0.000 0.217 350 A C 2.212 179.447 177.584 -0.581 0.000 1.181 350 A CA 1.647 53.198 52.037 -0.810 0.000 0.623 350 A CB -0.585 18.084 19.000 -0.553 0.000 0.818 350 A HN 0.536 nan 8.150 nan 0.000 0.443 351 M N -0.478 118.723 119.600 -0.665 0.000 2.213 351 M HA -0.114 4.366 4.480 0.000 0.000 0.263 351 M C 1.927 177.846 176.300 -0.636 0.000 1.062 351 M CA 1.556 56.298 55.300 -0.929 0.000 1.105 351 M CB -1.399 30.009 32.600 -1.986 0.000 1.385 351 M HN 0.686 nan 8.290 nan 0.000 0.417 352 E N -0.657 119.299 120.200 -0.407 0.000 2.150 352 E HA -0.229 4.122 4.350 0.000 0.000 0.193 352 E C 2.029 178.586 176.600 -0.072 0.000 0.985 352 E CA 0.914 57.243 56.400 -0.118 0.000 0.814 352 E CB -0.106 29.541 29.700 -0.089 0.000 0.752 352 E HN 0.507 nan 8.360 nan 0.000 0.466 353 Y N 0.595 120.731 120.300 -0.274 0.000 2.133 353 Y HA -0.210 4.340 4.550 0.001 0.000 0.287 353 Y C 1.918 177.745 175.900 -0.121 0.000 1.134 353 Y CA 1.211 59.203 58.100 -0.180 0.000 1.133 353 Y CB -0.297 37.975 38.460 -0.312 0.000 0.987 353 Y HN 0.065 nan 8.280 nan 0.000 0.502 354 L N 1.153 122.292 121.223 -0.140 0.000 2.042 354 L HA -0.211 4.130 4.340 0.000 0.000 0.210 354 L C 2.529 179.379 176.870 -0.033 0.000 1.076 354 L CA 2.140 56.907 54.840 -0.121 0.000 0.749 354 L CB -1.330 40.670 42.059 -0.098 0.000 0.893 354 L HN 0.440 nan 8.230 nan 0.000 0.432 355 E N -0.379 119.805 120.200 -0.027 0.000 2.058 355 E HA -0.265 4.086 4.350 0.000 0.000 0.194 355 E C 2.082 178.689 176.600 0.013 0.000 0.997 355 E CA 1.462 57.899 56.400 0.061 0.000 0.801 355 E CB 0.067 29.859 29.700 0.154 0.000 0.746 355 E HN 0.440 nan 8.360 nan 0.000 0.450 356 K N -0.010 120.365 120.400 -0.041 0.000 2.148 356 K HA -0.104 4.216 4.320 0.000 0.000 0.204 356 K C 1.966 178.514 176.600 -0.087 0.000 1.050 356 K CA 0.888 57.142 56.287 -0.055 0.000 0.942 356 K CB 0.054 32.517 32.500 -0.063 0.000 0.724 356 K HN -0.136 nan 8.250 nan 0.000 0.446 357 K N 0.782 121.100 120.400 -0.137 0.000 2.487 357 K HA 0.050 4.370 4.320 0.000 0.000 0.192 357 K C -0.268 176.341 176.600 0.015 0.000 1.027 357 K CA 0.221 56.477 56.287 -0.053 0.000 1.054 357 K CB 0.001 32.438 32.500 -0.104 0.000 0.824 357 K HN 0.128 nan 8.250 nan 0.000 0.510 358 N N -0.300 118.386 118.700 -0.023 0.000 2.783 358 N HA -0.205 4.535 4.740 0.000 0.000 0.247 358 N C -1.087 174.278 175.510 -0.241 0.000 1.089 358 N CA 0.783 53.762 53.050 -0.118 0.000 0.690 358 N CB -1.477 36.899 38.487 -0.185 0.000 0.991 358 N HN 0.069 nan 8.380 nan 0.000 0.552 359 F N 0.394 120.294 119.950 -0.084 0.000 2.575 359 F HA 0.731 5.258 4.527 0.001 0.000 0.330 359 F C 0.993 176.761 175.800 -0.053 0.000 1.056 359 F CA -0.995 56.952 58.000 -0.089 0.000 0.964 359 F CB 1.296 40.228 39.000 -0.113 0.000 1.258 359 F HN 0.015 nan 8.300 nan 0.000 0.484 360 I N -1.341 119.310 120.570 0.135 0.000 2.730 360 I HA 0.497 4.668 4.170 0.000 0.000 0.298 360 I C -1.339 174.814 176.117 0.060 0.000 1.089 360 I CA -0.723 60.638 61.300 0.103 0.000 1.041 360 I CB 2.257 40.296 38.000 0.066 0.000 1.235 360 I HN 0.477 nan 8.210 nan 0.000 0.423 361 H N 4.735 123.822 119.070 0.027 0.000 2.488 361 H HA 0.480 5.036 4.556 0.000 0.000 0.322 361 H C -0.037 175.300 175.328 0.015 0.000 1.078 361 H CA -0.427 55.616 56.048 -0.009 0.000 1.260 361 H CB 2.085 31.834 29.762 -0.022 0.000 1.425 361 H HN 0.739 nan 8.280 nan 0.000 0.471 362 R N 2.110 122.594 120.500 -0.026 0.000 2.299 362 R HA -0.003 4.338 4.340 0.000 0.000 0.197 362 R C -0.298 176.139 176.300 0.228 0.000 0.971 362 R CA 0.459 56.564 56.100 0.008 0.000 1.030 362 R CB 0.558 30.772 30.300 -0.143 0.000 0.932 362 R HN 0.376 nan 8.270 nan 0.000 0.477 363 D N 0.503 121.184 120.400 0.469 0.000 2.846 363 D HA 0.064 4.705 4.640 0.000 0.000 0.279 363 D C -1.588 174.843 176.300 0.220 0.000 1.222 363 D CA -0.452 53.757 54.000 0.350 0.000 0.769 363 D CB 0.390 41.369 40.800 0.298 0.000 1.299 363 D HN -0.121 nan 8.370 nan 0.000 0.537 364 L N 2.031 123.317 121.223 0.105 0.000 2.325 364 L HA 0.752 5.092 4.340 0.000 0.000 0.284 364 L C -0.650 176.221 176.870 0.002 0.000 1.089 364 L CA 0.105 54.866 54.840 -0.131 0.000 0.836 364 L CB 0.280 42.326 42.059 -0.021 0.000 1.184 364 L HN 0.328 nan 8.230 nan 0.000 0.444 365 A N 3.901 126.662 122.820 -0.099 0.000 2.608 365 A HA 0.707 5.027 4.320 0.000 0.000 0.292 365 A C 0.600 178.169 177.584 -0.025 0.000 1.066 365 A CA -0.148 51.812 52.037 -0.129 0.000 0.676 365 A CB 0.490 19.055 19.000 -0.725 0.000 1.277 365 A HN 0.955 nan 8.150 nan 0.000 0.413 366 A N 0.772 123.651 122.820 0.099 0.000 1.948 366 A HA -0.194 4.126 4.320 0.000 0.000 0.220 366 A C 1.923 179.548 177.584 0.068 0.000 1.177 366 A CA 2.194 54.287 52.037 0.093 0.000 0.636 366 A CB -0.685 18.416 19.000 0.169 0.000 0.815 366 A HN 1.133 nan 8.150 nan 0.000 0.449 367 R N -0.815 119.713 120.500 0.046 0.000 2.241 367 R HA -0.013 4.328 4.340 0.000 0.000 0.224 367 R C 0.252 176.672 176.300 0.200 0.000 1.101 367 R CA 1.476 57.633 56.100 0.095 0.000 0.995 367 R CB -0.400 29.900 30.300 -0.000 0.000 0.870 367 R HN 0.382 nan 8.270 nan 0.000 0.463 368 N N 0.035 118.803 118.700 0.114 0.000 2.275 368 N HA 0.126 4.866 4.740 0.000 0.000 0.236 368 N C -1.054 174.428 175.510 -0.046 0.000 1.154 368 N CA -0.151 52.987 53.050 0.147 0.000 0.866 368 N CB 0.859 39.426 38.487 0.133 0.000 1.093 368 N HN 0.115 nan 8.380 nan 0.000 0.515 369 C N 1.573 120.851 119.300 -0.037 0.000 2.322 369 C HA 0.506 4.967 4.460 0.000 0.000 0.324 369 C C -0.189 174.743 174.990 -0.095 0.000 1.284 369 C CA -0.837 58.119 59.018 -0.103 0.000 1.606 369 C CB 0.545 28.229 27.740 -0.092 0.000 2.251 369 C HN 0.142 nan 8.230 nan 0.000 0.502 370 L N 3.980 125.113 121.223 -0.151 0.000 2.334 370 L HA 0.683 5.023 4.340 0.000 0.000 0.275 370 L C 0.082 176.836 176.870 -0.192 0.000 1.036 370 L CA -0.169 54.571 54.840 -0.166 0.000 0.807 370 L CB 1.426 43.360 42.059 -0.208 0.000 1.231 370 L HN 0.404 nan 8.230 nan 0.000 0.438 371 V N 1.422 121.212 119.914 -0.206 0.000 2.513 371 V HA 0.913 5.033 4.120 0.000 0.000 0.299 371 V C 0.454 176.423 176.094 -0.208 0.000 1.035 371 V CA -0.511 61.607 62.300 -0.303 0.000 0.889 371 V CB 1.449 32.912 31.823 -0.600 0.000 0.988 371 V HN 0.895 nan 8.190 nan 0.000 0.440 372 G N 2.111 110.777 108.800 -0.222 0.000 3.108 372 G HA2 0.650 4.611 3.960 0.000 0.000 0.268 372 G HA3 0.650 4.611 3.960 0.000 0.000 0.268 372 G C -0.879 173.895 174.900 -0.210 0.000 1.361 372 G CA -0.674 44.375 45.100 -0.085 0.000 1.047 372 G HN 0.599 nan 8.290 nan 0.000 0.540 373 E N 0.728 120.889 120.200 -0.064 0.000 2.437 373 E HA 0.123 4.474 4.350 0.000 0.000 0.263 373 E C 0.300 176.766 176.600 -0.224 0.000 1.030 373 E CA 0.469 56.776 56.400 -0.155 0.000 0.934 373 E CB 0.174 29.885 29.700 0.018 0.000 0.943 373 E HN 0.454 nan 8.360 nan 0.000 0.444 374 N N 2.993 121.492 118.700 -0.335 0.000 2.776 374 N HA -0.214 4.526 4.740 0.000 0.000 0.249 374 N C -0.862 174.504 175.510 -0.239 0.000 1.111 374 N CA 0.939 53.790 53.050 -0.332 0.000 0.711 374 N CB -1.286 37.135 38.487 -0.110 0.000 1.065 374 N HN 0.640 nan 8.380 nan 0.000 0.556 375 H N -2.790 116.233 119.070 -0.079 0.000 2.861 375 H HA -0.194 4.362 4.556 0.001 0.000 0.289 375 H C 0.665 175.946 175.328 -0.078 0.000 1.176 375 H CA 0.892 56.907 56.048 -0.055 0.000 1.146 375 H CB -1.534 28.334 29.762 0.176 0.000 1.330 375 H HN 0.476 nan 8.280 nan 0.000 0.379 376 L N 1.283 122.463 121.223 -0.071 0.000 2.360 376 L HA 0.293 4.633 4.340 0.000 0.000 0.276 376 L C 0.039 176.792 176.870 -0.195 0.000 1.121 376 L CA 0.025 54.803 54.840 -0.103 0.000 0.845 376 L CB 0.756 42.766 42.059 -0.081 0.000 1.143 376 L HN -0.012 nan 8.230 nan 0.000 0.452 377 V N 6.167 125.943 119.914 -0.230 0.000 2.540 377 V HA 0.479 4.599 4.120 0.000 0.000 0.302 377 V C -0.271 175.699 176.094 -0.206 0.000 1.035 377 V CA -0.862 61.301 62.300 -0.229 0.000 0.873 377 V CB 2.122 33.800 31.823 -0.242 0.000 0.992 377 V HN 0.717 nan 8.190 nan 0.000 0.428 378 K N 3.037 123.321 120.400 -0.193 0.000 2.378 378 K HA 0.676 4.997 4.320 0.000 0.000 0.252 378 K C -1.241 175.235 176.600 -0.206 0.000 0.931 378 K CA -0.811 55.363 56.287 -0.188 0.000 0.794 378 K CB 2.771 35.169 32.500 -0.169 0.000 1.181 378 K HN 0.414 nan 8.250 nan 0.000 0.425 379 V N 2.357 122.136 119.914 -0.225 0.000 2.583 379 V HA 0.177 4.297 4.120 0.000 0.000 0.287 379 V C 0.442 176.374 176.094 -0.269 0.000 1.051 379 V CA -0.597 61.552 62.300 -0.251 0.000 1.010 379 V CB 1.165 32.822 31.823 -0.275 0.000 0.988 379 V HN 0.925 nan 8.190 nan 0.000 0.478 380 A N 3.228 125.842 122.820 -0.343 0.000 2.511 380 A HA 0.148 4.468 4.320 0.000 0.000 0.242 380 A C 0.675 177.971 177.584 -0.480 0.000 1.069 380 A CA -0.058 51.645 52.037 -0.556 0.000 0.763 380 A CB -0.180 18.119 19.000 -1.169 0.000 1.001 380 A HN 0.974 nan 8.150 nan 0.000 0.498 381 D N 0.536 120.682 120.400 -0.424 0.000 2.348 381 D HA 0.128 4.768 4.640 0.000 0.000 0.211 381 D C 0.352 176.475 176.300 -0.294 0.000 0.998 381 D CA 0.349 54.159 54.000 -0.317 0.000 0.873 381 D CB -0.090 40.562 40.800 -0.247 0.000 0.925 381 D HN 0.628 nan 8.370 nan 0.000 0.524 382 F N -0.054 119.813 119.950 -0.138 0.000 2.450 382 F HA 0.503 5.030 4.527 0.000 0.000 0.339 382 F C 1.487 177.147 175.800 -0.234 0.000 1.146 382 F CA -1.127 56.780 58.000 -0.156 0.000 1.267 382 F CB 0.191 39.141 39.000 -0.083 0.000 1.178 382 F HN 0.035 nan 8.300 nan 0.000 0.585 383 G N 2.125 110.979 108.800 0.090 0.000 2.132 383 G HA2 -0.202 3.758 3.960 0.000 0.000 0.228 383 G HA3 -0.202 3.758 3.960 0.000 0.000 0.228 383 G C -0.586 174.073 174.900 -0.400 0.000 1.000 383 G CA -0.054 44.980 45.100 -0.110 0.000 0.693 383 G HN 0.795 nan 8.290 nan 0.000 0.515 384 L N 0.738 121.780 121.223 -0.301 0.000 2.309 384 L HA 0.731 5.071 4.340 0.000 0.000 0.282 384 L C 0.245 177.049 176.870 -0.109 0.000 1.036 384 L CA -0.659 54.042 54.840 -0.231 0.000 0.806 384 L CB 1.987 43.925 42.059 -0.203 0.000 1.220 384 L HN 0.134 nan 8.230 nan 0.000 0.429 385 S N 2.030 117.660 115.700 -0.118 0.000 2.526 385 S HA 0.516 4.986 4.470 0.000 0.000 0.293 385 S C -0.736 173.776 174.600 -0.147 0.000 1.092 385 S CA -0.722 57.342 58.200 -0.228 0.000 0.980 385 S CB 2.434 65.170 63.200 -0.774 0.000 1.048 385 S HN 0.492 nan 8.310 nan 0.000 0.483 386 R N 2.237 122.596 120.500 -0.236 0.000 2.407 386 R HA 0.375 4.715 4.340 0.000 0.000 0.303 386 R C -1.075 175.065 176.300 -0.267 0.000 0.981 386 R CA -0.767 55.017 56.100 -0.527 0.000 0.905 386 R CB 0.391 30.261 30.300 -0.716 0.000 1.099 386 R HN 0.418 nan 8.270 nan 0.000 0.459 387 L N 6.124 127.202 121.223 -0.242 0.000 2.485 387 L HA 0.049 4.389 4.340 0.000 0.000 0.279 387 L C 1.309 178.118 176.870 -0.102 0.000 1.124 387 L CA 0.463 55.251 54.840 -0.087 0.000 0.888 387 L CB 0.538 42.563 42.059 -0.056 0.000 1.217 387 L HN 0.783 nan 8.230 nan 0.000 0.464 388 M N 1.623 121.194 119.600 -0.048 0.000 2.334 388 M HA -0.030 4.451 4.480 0.000 0.000 0.266 388 M C 1.516 177.795 176.300 -0.033 0.000 1.082 388 M CA 1.169 56.439 55.300 -0.051 0.000 1.141 388 M CB -0.635 31.949 32.600 -0.026 0.000 1.380 388 M HN 0.759 nan 8.290 nan 0.000 0.440 389 T N -3.645 110.900 114.554 -0.014 0.000 3.409 389 T HA 0.330 4.681 4.350 0.000 0.000 0.242 389 T C 1.284 175.981 174.700 -0.005 0.000 1.000 389 T CA 0.399 62.492 62.100 -0.011 0.000 1.180 389 T CB -0.658 68.206 68.868 -0.006 0.000 1.210 389 T HN 0.231 nan 8.240 nan 0.000 0.373 390 G N 1.875 110.679 108.800 0.007 0.000 2.468 390 G HA2 0.379 4.339 3.960 0.000 0.000 0.264 390 G HA3 0.379 4.339 3.960 0.000 0.000 0.264 390 G C 0.073 174.985 174.900 0.020 0.000 1.460 390 G CA 0.458 45.566 45.100 0.013 0.000 1.060 390 G HN 0.658 nan 8.290 nan 0.000 0.543 391 D N -2.401 118.018 120.400 0.032 0.000 2.500 391 D HA 0.155 4.796 4.640 0.000 0.000 0.217 391 D C 0.338 176.684 176.300 0.077 0.000 1.159 391 D CA -0.028 53.997 54.000 0.042 0.000 0.828 391 D CB 0.283 41.102 40.800 0.032 0.000 1.039 391 D HN 0.152 nan 8.370 nan 0.000 0.512 392 T N 0.511 115.116 114.554 0.085 0.000 2.792 392 T HA 0.306 4.656 4.350 0.000 0.000 0.280 392 T C -1.499 173.309 174.700 0.180 0.000 0.990 392 T CA -0.580 61.596 62.100 0.127 0.000 0.960 392 T CB 1.484 70.397 68.868 0.075 0.000 0.939 392 T HN 0.085 nan 8.240 nan 0.000 0.439 393 Y N 2.509 122.877 120.300 0.112 0.000 2.331 393 Y HA 0.483 5.034 4.550 0.001 0.000 0.338 393 Y C -0.046 175.961 175.900 0.178 0.000 0.976 393 Y CA -0.511 57.655 58.100 0.110 0.000 1.137 393 Y CB 0.987 39.498 38.460 0.083 0.000 1.172 393 Y HN 0.538 nan 8.280 nan 0.000 0.478 394 T N 6.290 120.620 114.554 -0.372 0.000 2.799 394 T HA 0.662 5.012 4.350 0.000 0.000 0.286 394 T C -0.195 174.210 174.700 -0.492 0.000 0.973 394 T CA -0.397 61.568 62.100 -0.224 0.000 1.035 394 T CB 0.786 69.582 68.868 -0.120 0.000 0.932 394 T HN 0.810 nan 8.240 nan 0.000 0.469 395 A N 3.163 125.936 122.820 -0.079 0.000 2.302 395 A HA 0.469 4.790 4.320 0.000 0.000 0.285 395 A C 0.476 178.083 177.584 0.039 0.000 1.105 395 A CA -0.864 51.187 52.037 0.024 0.000 0.816 395 A CB 0.050 19.174 19.000 0.208 0.000 1.067 395 A HN 0.979 nan 8.150 nan 0.000 0.489 396 H N 1.028 120.098 119.070 0.001 0.000 3.248 396 H HA 0.252 4.809 4.556 0.000 0.000 0.258 396 H C 0.647 175.988 175.328 0.022 0.000 0.923 396 H CA 0.074 56.122 56.048 -0.001 0.000 1.416 396 H CB -1.233 28.530 29.762 0.002 0.000 1.523 396 H HN 0.781 nan 8.280 nan 0.000 0.528 397 A N 3.290 126.122 122.820 0.021 0.000 2.608 397 A HA 0.270 4.591 4.320 0.000 0.000 0.246 397 A C 1.592 179.144 177.584 -0.052 0.000 0.998 397 A CA 0.937 52.971 52.037 -0.005 0.000 0.796 397 A CB -0.999 18.010 19.000 0.015 0.000 0.895 397 A HN 1.840 nan 8.150 nan 0.000 0.508 398 G N 0.804 109.550 108.800 -0.090 0.000 2.303 398 G HA2 0.299 4.259 3.960 0.000 0.000 0.260 398 G HA3 0.299 4.259 3.960 0.000 0.000 0.260 398 G C 0.126 174.881 174.900 -0.241 0.000 1.106 398 G CA 0.333 45.355 45.100 -0.129 0.000 0.900 398 G HN 2.384 nan 8.290 nan 0.000 0.495 399 A N 0.021 122.598 122.820 -0.404 0.000 2.350 399 A HA 0.856 5.176 4.320 0.000 0.000 0.324 399 A C 0.174 177.245 177.584 -0.854 0.000 1.118 399 A CA -0.701 50.985 52.037 -0.585 0.000 0.783 399 A CB 1.176 19.695 19.000 -0.802 0.000 1.236 399 A HN 0.383 nan 8.150 nan 0.000 0.457 400 K N 1.481 121.505 120.400 -0.626 0.000 2.213 400 K HA 0.590 4.910 4.320 0.000 0.000 0.270 400 K C -1.482 174.817 176.600 -0.502 0.000 1.002 400 K CA -0.028 55.879 56.287 -0.634 0.000 0.868 400 K CB 1.096 33.437 32.500 -0.264 0.000 1.093 400 K HN 0.564 nan 8.250 nan 0.000 0.454 401 F N 0.989 120.993 119.950 0.091 0.000 2.593 401 F HA 0.451 4.979 4.527 0.000 0.000 0.320 401 F C -2.260 173.634 175.800 0.157 0.000 1.060 401 F CA -3.707 54.380 58.000 0.144 0.000 0.940 401 F CB -0.191 38.959 39.000 0.250 0.000 1.268 401 F HN 0.331 nan 8.300 nan 0.000 0.475 402 P HA 0.051 nan 4.420 nan 0.000 0.264 402 P C 0.978 178.559 177.300 0.468 0.000 1.236 402 P CA 0.051 63.388 63.100 0.394 0.000 0.811 402 P CB 0.516 32.412 31.700 0.327 0.000 0.840 403 I N 3.707 124.491 120.570 0.357 0.000 2.113 403 I HA -0.266 3.904 4.170 0.000 0.000 0.242 403 I C 2.000 178.250 176.117 0.222 0.000 1.064 403 I CA 1.833 63.282 61.300 0.249 0.000 1.320 403 I CB -1.242 36.846 38.000 0.147 0.000 1.028 403 I HN 0.393 nan 8.210 nan 0.000 0.406 404 K N -0.946 119.610 120.400 0.260 0.000 2.360 404 K HA -0.174 4.146 4.320 0.000 0.000 0.201 404 K C 1.826 178.486 176.600 0.101 0.000 1.046 404 K CA 1.024 57.383 56.287 0.120 0.000 0.945 404 K CB -0.050 32.418 32.500 -0.054 0.000 0.750 404 K HN 0.483 nan 8.250 nan 0.000 0.464 405 W N 0.912 122.376 121.300 0.274 0.000 3.058 405 W HA 0.115 4.775 4.660 0.000 0.000 0.306 405 W C -0.004 176.703 176.519 0.313 0.000 1.188 405 W CA -0.148 57.393 57.345 0.327 0.000 1.651 405 W CB 0.513 30.139 29.460 0.277 0.000 1.051 405 W HN -0.196 nan 8.180 nan 0.000 0.592 406 T N 1.824 116.584 114.554 0.343 0.000 2.832 406 T HA 0.449 4.799 4.350 0.000 0.000 0.296 406 T C 0.479 174.944 174.700 -0.392 0.000 0.968 406 T CA -0.224 61.891 62.100 0.026 0.000 1.107 406 T CB 1.801 70.638 68.868 -0.053 0.000 0.916 406 T HN -0.014 nan 8.240 nan 0.000 0.517 407 A N 5.392 127.826 122.820 -0.644 0.000 2.425 407 A HA 0.373 4.693 4.320 0.000 0.000 0.242 407 A C -1.112 175.871 177.584 -1.002 0.000 1.077 407 A CA -1.222 50.054 52.037 -1.268 0.000 0.781 407 A CB -0.215 18.364 19.000 -0.701 0.000 1.020 407 A HN 0.526 nan 8.150 nan 0.000 0.494 408 P HA -0.254 nan 4.420 nan 0.000 0.215 408 P C 1.444 178.419 177.300 -0.542 0.000 1.163 408 P CA 1.890 64.510 63.100 -0.801 0.000 0.894 408 P CB 0.014 30.826 31.700 -1.481 0.000 0.791 409 E N -0.253 119.595 120.200 -0.588 0.000 2.160 409 E HA -0.150 4.200 4.350 0.000 0.000 0.195 409 E C 1.731 178.091 176.600 -0.399 0.000 0.991 409 E CA 1.737 57.933 56.400 -0.339 0.000 0.810 409 E CB -1.319 28.236 29.700 -0.242 0.000 0.742 409 E HN 0.184 nan 8.360 nan 0.000 0.466 410 S N 1.361 116.673 115.700 -0.647 0.000 2.355 410 S HA 0.007 4.477 4.470 0.000 0.000 0.222 410 S C 2.208 176.375 174.600 -0.722 0.000 1.031 410 S CA 0.979 58.588 58.200 -0.984 0.000 0.993 410 S CB -0.291 61.946 63.200 -1.606 0.000 0.859 410 S HN 0.196 nan 8.310 nan 0.000 0.453 411 L N 1.074 121.971 121.223 -0.544 0.000 2.046 411 L HA -0.114 4.226 4.340 0.000 0.000 0.208 411 L C 2.796 179.447 176.870 -0.364 0.000 1.077 411 L CA 1.214 55.874 54.840 -0.300 0.000 0.747 411 L CB -0.673 41.278 42.059 -0.180 0.000 0.896 411 L HN 0.332 nan 8.230 nan 0.000 0.432 412 A N -0.603 121.889 122.820 -0.545 0.000 1.854 412 A HA -0.165 4.156 4.320 0.000 0.000 0.214 412 A C 1.465 178.532 177.584 -0.860 0.000 1.192 412 A CA 1.430 52.951 52.037 -0.860 0.000 0.611 412 A CB -0.503 17.849 19.000 -1.080 0.000 0.832 412 A HN 0.503 nan 8.150 nan 0.000 0.442 413 Y N -1.978 118.227 120.300 -0.158 0.000 2.641 413 Y HA 0.264 4.814 4.550 0.000 0.000 0.248 413 Y C 0.451 176.318 175.900 -0.054 0.000 1.170 413 Y CA -0.312 57.731 58.100 -0.094 0.000 1.201 413 Y CB 0.058 38.465 38.460 -0.088 0.000 1.232 413 Y HN 0.366 nan 8.280 nan 0.000 0.537 414 N N 0.939 119.652 118.700 0.022 0.000 2.725 414 N HA -0.214 4.526 4.740 0.000 0.000 0.249 414 N C -1.015 174.626 175.510 0.218 0.000 1.103 414 N CA 0.873 54.030 53.050 0.179 0.000 0.707 414 N CB -0.764 37.908 38.487 0.308 0.000 1.043 414 N HN 0.371 nan 8.380 nan 0.000 0.553 415 K N 0.239 120.621 120.400 -0.030 0.000 2.274 415 K HA 0.447 4.767 4.320 0.000 0.000 0.262 415 K C -0.790 175.753 176.600 -0.097 0.000 0.961 415 K CA -0.426 55.911 56.287 0.084 0.000 0.833 415 K CB 1.027 33.552 32.500 0.042 0.000 1.102 415 K HN -0.073 nan 8.250 nan 0.000 0.436 416 F N 0.865 120.864 119.950 0.081 0.000 2.493 416 F HA 0.290 4.817 4.527 0.000 0.000 0.329 416 F C 0.718 176.588 175.800 0.117 0.000 1.126 416 F CA -0.725 57.329 58.000 0.091 0.000 0.937 416 F CB 1.876 40.963 39.000 0.145 0.000 1.146 416 F HN 0.478 nan 8.300 nan 0.000 0.442 417 S N 1.923 117.756 115.700 0.222 0.000 2.806 417 S HA 0.538 5.008 4.470 0.000 0.000 0.315 417 S C 0.541 175.255 174.600 0.190 0.000 1.127 417 S CA -0.625 57.678 58.200 0.171 0.000 0.918 417 S CB 1.326 64.583 63.200 0.094 0.000 1.240 417 S HN 0.512 nan 8.310 nan 0.000 0.552 418 I N 1.065 121.734 120.570 0.164 0.000 2.493 418 I HA 0.008 4.178 4.170 0.000 0.000 0.254 418 I C 1.887 178.114 176.117 0.183 0.000 1.160 418 I CA 1.405 62.836 61.300 0.219 0.000 1.445 418 I CB -0.462 37.659 38.000 0.202 0.000 1.086 418 I HN 0.544 nan 8.210 nan 0.000 0.433 419 K N 0.086 120.546 120.400 0.099 0.000 2.283 419 K HA 0.032 4.352 4.320 0.000 0.000 0.202 419 K C 2.130 178.806 176.600 0.127 0.000 1.048 419 K CA 1.091 57.411 56.287 0.054 0.000 0.948 419 K CB -0.471 32.047 32.500 0.031 0.000 0.742 419 K HN 0.326 nan 8.250 nan 0.000 0.458 420 S N 1.537 117.325 115.700 0.146 0.000 2.387 420 S HA -0.087 4.383 4.470 0.000 0.000 0.226 420 S C 1.343 176.134 174.600 0.319 0.000 1.026 420 S CA 0.997 59.289 58.200 0.153 0.000 0.972 420 S CB -0.071 63.173 63.200 0.074 0.000 0.814 420 S HN 0.274 nan 8.310 nan 0.000 0.477 421 D N 1.283 121.899 120.400 0.359 0.000 2.178 421 D HA -0.022 4.618 4.640 0.000 0.000 0.202 421 D C 2.025 178.659 176.300 0.556 0.000 0.974 421 D CA 0.616 54.904 54.000 0.479 0.000 0.841 421 D CB -0.285 40.828 40.800 0.523 0.000 0.953 421 D HN 0.176 nan 8.370 nan 0.000 0.478 422 V N 1.071 121.153 119.914 0.279 0.000 2.332 422 V HA -0.212 3.909 4.120 0.000 0.000 0.248 422 V C 2.203 178.473 176.094 0.293 0.000 1.055 422 V CA 1.332 63.635 62.300 0.005 0.000 1.038 422 V CB -0.421 31.243 31.823 -0.264 0.000 0.651 422 V HN 0.394 nan 8.190 nan 0.000 0.450 423 W N 1.072 122.486 121.300 0.191 0.000 2.333 423 W HA -0.247 4.414 4.660 0.001 0.000 0.316 423 W C 2.515 179.278 176.519 0.406 0.000 1.215 423 W CA 2.499 60.024 57.345 0.300 0.000 1.278 423 W CB -0.597 28.992 29.460 0.216 0.000 1.154 423 W HN 0.297 nan 8.180 nan 0.000 0.486 424 A N 0.216 123.466 122.820 0.718 0.000 1.908 424 A HA -0.260 4.060 4.320 0.000 0.000 0.218 424 A C 1.933 179.835 177.584 0.530 0.000 1.181 424 A CA 1.740 54.173 52.037 0.660 0.000 0.627 424 A CB -1.641 17.712 19.000 0.588 0.000 0.818 424 A HN 0.387 nan 8.150 nan 0.000 0.445 425 F N 1.285 121.444 119.950 0.350 0.000 2.161 425 F HA -0.066 4.461 4.527 0.000 0.000 0.300 425 F C 2.254 178.143 175.800 0.149 0.000 1.089 425 F CA 1.482 59.637 58.000 0.258 0.000 1.282 425 F CB -0.684 38.540 39.000 0.374 0.000 1.010 425 F HN 0.193 nan 8.300 nan 0.000 0.485 426 G N -0.265 108.573 108.800 0.063 0.000 2.432 426 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 426 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 426 G C 1.704 176.597 174.900 -0.013 0.000 1.135 426 G CA 1.123 46.040 45.100 -0.305 0.000 0.767 426 G HN 0.355 nan 8.290 nan 0.000 0.550 427 V N 0.509 120.606 119.914 0.304 0.000 2.453 427 V HA -0.063 4.058 4.120 0.000 0.000 0.247 427 V C 2.613 178.844 176.094 0.228 0.000 1.048 427 V CA 1.269 63.737 62.300 0.279 0.000 1.049 427 V CB -0.283 31.566 31.823 0.042 0.000 0.672 427 V HN 0.332 nan 8.190 nan 0.000 0.457 428 L N -0.239 121.098 121.223 0.189 0.000 2.046 428 L HA -0.121 4.219 4.340 0.000 0.000 0.208 428 L C 2.179 179.009 176.870 -0.066 0.000 1.077 428 L CA 1.789 56.702 54.840 0.121 0.000 0.747 428 L CB -0.704 41.361 42.059 0.010 0.000 0.896 428 L HN 0.194 nan 8.230 nan 0.000 0.432 429 L N -2.199 118.860 121.223 -0.274 0.000 2.012 429 L HA -0.285 4.055 4.340 0.000 0.000 0.210 429 L C 2.433 179.280 176.870 -0.038 0.000 1.073 429 L CA 1.920 56.601 54.840 -0.266 0.000 0.748 429 L CB -0.729 41.138 42.059 -0.319 0.000 0.891 429 L HN 0.481 nan 8.230 nan 0.000 0.431 430 W N 1.313 122.563 121.300 -0.083 0.000 2.338 430 W HA -0.218 4.442 4.660 0.001 0.000 0.304 430 W C 2.479 178.978 176.519 -0.034 0.000 1.212 430 W CA 1.838 59.176 57.345 -0.011 0.000 1.264 430 W CB 0.010 29.513 29.460 0.071 0.000 1.142 430 W HN 0.134 nan 8.180 nan 0.000 0.512 431 E N -0.087 120.273 120.200 0.267 0.000 2.051 431 E HA -0.256 4.094 4.350 0.000 0.000 0.192 431 E C 2.107 178.672 176.600 -0.058 0.000 0.991 431 E CA 1.832 58.333 56.400 0.169 0.000 0.799 431 E CB -0.595 29.277 29.700 0.286 0.000 0.748 431 E HN 0.355 nan 8.360 nan 0.000 0.449 432 I N 1.336 121.850 120.570 -0.093 0.000 2.208 432 I HA -0.264 3.906 4.170 0.000 0.000 0.245 432 I C 2.547 178.447 176.117 -0.362 0.000 1.097 432 I CA 1.048 62.230 61.300 -0.197 0.000 1.363 432 I CB -0.364 37.526 38.000 -0.183 0.000 1.051 432 I HN 0.075 nan 8.210 nan 0.000 0.413 433 A N 0.408 123.024 122.820 -0.341 0.000 2.067 433 A HA -0.150 4.170 4.320 0.000 0.000 0.219 433 A C 2.145 179.443 177.584 -0.476 0.000 1.158 433 A CA 1.941 53.739 52.037 -0.398 0.000 0.661 433 A CB -0.847 17.965 19.000 -0.313 0.000 0.801 433 A HN 0.546 nan 8.150 nan 0.000 0.452 434 T N -6.878 107.364 114.554 -0.520 0.000 3.105 434 T HA 0.244 4.594 4.350 0.000 0.000 0.253 434 T C 0.223 174.852 174.700 -0.119 0.000 1.047 434 T CA 0.042 61.886 62.100 -0.426 0.000 0.944 434 T CB -0.585 67.821 68.868 -0.770 0.000 1.016 434 T HN 0.458 nan 8.240 nan 0.000 0.544 435 Y N 1.194 121.409 120.300 -0.143 0.000 3.389 435 Y HA -0.090 4.460 4.550 0.000 0.000 0.213 435 Y C 1.392 177.277 175.900 -0.024 0.000 1.272 435 Y CA 0.885 58.944 58.100 -0.069 0.000 1.444 435 Y CB -1.923 36.495 38.460 -0.070 0.000 1.445 435 Y HN 0.751 nan 8.280 nan 0.000 0.583 436 G N -0.993 107.849 108.800 0.071 0.000 2.130 436 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 436 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 436 G C 0.263 175.257 174.900 0.157 0.000 0.999 436 G CA -0.065 45.115 45.100 0.134 0.000 0.686 436 G HN 0.387 nan 8.290 nan 0.000 0.515 437 M N 1.001 120.670 119.600 0.115 0.000 2.228 437 M HA 0.369 4.849 4.480 0.000 0.000 0.326 437 M C 0.938 177.467 176.300 0.383 0.000 1.122 437 M CA 0.100 55.519 55.300 0.198 0.000 1.161 437 M CB 0.759 33.424 32.600 0.108 0.000 1.437 437 M HN 0.154 nan 8.290 nan 0.000 0.465 438 S N 2.571 118.474 115.700 0.337 0.000 2.548 438 S HA 0.280 4.750 4.470 0.000 0.000 0.277 438 S C -2.275 172.447 174.600 0.204 0.000 1.315 438 S CA -1.086 57.289 58.200 0.292 0.000 1.050 438 S CB 0.225 63.556 63.200 0.219 0.000 0.918 438 S HN 0.346 nan 8.310 nan 0.000 0.497 439 P HA 0.153 nan 4.420 nan 0.000 0.271 439 P C -0.731 176.300 177.300 -0.449 0.000 1.218 439 P CA -0.192 62.489 63.100 -0.699 0.000 0.780 439 P CB -0.078 31.074 31.700 -0.914 0.000 0.901 440 Y N -0.402 119.556 120.300 -0.570 0.000 3.037 440 Y HA -0.182 4.368 4.550 0.001 0.000 0.204 440 Y C -1.409 174.417 175.900 -0.123 0.000 1.275 440 Y CA -0.487 57.445 58.100 -0.280 0.000 1.066 440 Y CB -2.178 36.145 38.460 -0.227 0.000 1.305 440 Y HN 0.382 nan 8.280 nan 0.000 0.499 441 P HA 0.125 nan 4.420 nan 0.000 0.262 441 P C 1.196 178.546 177.300 0.083 0.000 1.199 441 P CA 1.812 64.969 63.100 0.094 0.000 0.763 441 P CB 1.294 33.084 31.700 0.151 0.000 0.790 442 G N 3.501 112.343 108.800 0.069 0.000 2.241 442 G HA2 -0.228 3.733 3.960 0.000 0.000 0.244 442 G HA3 -0.228 3.733 3.960 0.000 0.000 0.244 442 G C 0.145 175.058 174.900 0.023 0.000 0.998 442 G CA -0.272 44.855 45.100 0.046 0.000 0.621 442 G HN 0.527 nan 8.290 nan 0.000 0.519 443 I N 3.504 124.087 120.570 0.023 0.000 2.337 443 I HA 0.240 4.410 4.170 0.000 0.000 0.291 443 I C 0.278 176.381 176.117 -0.024 0.000 1.046 443 I CA -0.734 60.552 61.300 -0.023 0.000 1.324 443 I CB 0.783 38.756 38.000 -0.045 0.000 1.409 443 I HN 0.327 nan 8.210 nan 0.000 0.494 444 D N 7.234 127.614 120.400 -0.033 0.000 2.424 444 D HA -0.003 4.637 4.640 0.000 0.000 0.244 444 D C 1.111 177.388 176.300 -0.038 0.000 1.134 444 D CA -0.266 53.721 54.000 -0.021 0.000 0.881 444 D CB 1.534 42.323 40.800 -0.019 0.000 1.191 444 D HN 0.452 nan 8.370 nan 0.000 0.445 445 L N 2.216 123.429 121.223 -0.016 0.000 2.051 445 L HA -0.310 4.030 4.340 0.000 0.000 0.214 445 L C 2.663 179.516 176.870 -0.028 0.000 1.076 445 L CA 2.060 56.889 54.840 -0.018 0.000 0.758 445 L CB -0.916 41.155 42.059 0.019 0.000 0.890 445 L HN 0.570 nan 8.230 nan 0.000 0.433 446 S N -1.194 114.494 115.700 -0.020 0.000 2.493 446 S HA -0.251 4.219 4.470 0.000 0.000 0.243 446 S C 1.814 176.400 174.600 -0.024 0.000 0.991 446 S CA 1.388 59.578 58.200 -0.017 0.000 0.957 446 S CB -0.157 63.033 63.200 -0.016 0.000 0.756 446 S HN 0.406 nan 8.310 nan 0.000 0.521 447 Q N 0.286 120.055 119.800 -0.052 0.000 2.392 447 Q HA 0.330 4.670 4.340 0.000 0.000 0.219 447 Q C 1.949 177.883 176.000 -0.110 0.000 0.895 447 Q CA 0.449 56.207 55.803 -0.075 0.000 0.929 447 Q CB -0.190 28.487 28.738 -0.102 0.000 1.077 447 Q HN 0.396 nan 8.270 nan 0.000 0.532 448 V N 0.563 120.387 119.914 -0.150 0.000 2.250 448 V HA -0.342 3.779 4.120 0.000 0.000 0.253 448 V C 1.865 177.864 176.094 -0.159 0.000 1.065 448 V CA 2.354 64.502 62.300 -0.253 0.000 1.039 448 V CB -0.763 30.865 31.823 -0.326 0.000 0.647 448 V HN 0.465 nan 8.190 nan 0.000 0.446 449 Y N 0.602 120.822 120.300 -0.134 0.000 2.181 449 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 449 Y C 2.703 178.590 175.900 -0.022 0.000 1.146 449 Y CA 2.291 60.348 58.100 -0.072 0.000 1.164 449 Y CB -0.167 38.252 38.460 -0.068 0.000 0.982 449 Y HN 0.321 nan 8.280 nan 0.000 0.515 450 E N -0.054 120.133 120.200 -0.022 0.000 2.072 450 E HA -0.193 4.158 4.350 0.000 0.000 0.191 450 E C 2.222 178.730 176.600 -0.153 0.000 0.985 450 E CA 1.219 57.569 56.400 -0.082 0.000 0.801 450 E CB -0.263 29.428 29.700 -0.016 0.000 0.750 450 E HN 0.546 nan 8.360 nan 0.000 0.452 451 L N 0.626 121.764 121.223 -0.141 0.000 2.042 451 L HA -0.235 4.105 4.340 0.000 0.000 0.210 451 L C 2.553 179.409 176.870 -0.023 0.000 1.076 451 L CA 0.959 55.729 54.840 -0.116 0.000 0.749 451 L CB -0.348 41.581 42.059 -0.217 0.000 0.893 451 L HN 0.238 nan 8.230 nan 0.000 0.432 452 L N -0.826 120.358 121.223 -0.065 0.000 2.093 452 L HA -0.191 4.149 4.340 0.000 0.000 0.208 452 L C 2.512 179.339 176.870 -0.071 0.000 1.085 452 L CA 1.109 55.978 54.840 0.047 0.000 0.755 452 L CB -0.504 41.602 42.059 0.079 0.000 0.904 452 L HN 0.295 nan 8.230 nan 0.000 0.435 453 E N 0.331 120.321 120.200 -0.349 0.000 2.031 453 E HA -0.189 4.161 4.350 0.000 0.000 0.193 453 E C 1.636 177.959 176.600 -0.463 0.000 0.994 453 E CA 0.939 56.922 56.400 -0.694 0.000 0.800 453 E CB 0.030 29.422 29.700 -0.514 0.000 0.752 453 E HN 0.295 nan 8.360 nan 0.000 0.447 454 K N 0.902 121.155 120.400 -0.244 0.000 2.616 454 K HA -0.093 4.227 4.320 0.000 0.000 0.192 454 K C -0.244 176.309 176.600 -0.079 0.000 1.031 454 K CA 0.541 56.741 56.287 -0.144 0.000 1.004 454 K CB -0.161 32.289 32.500 -0.083 0.000 0.810 454 K HN 0.190 nan 8.250 nan 0.000 0.497 455 D N -0.865 119.486 120.400 -0.082 0.000 3.091 455 D HA -0.223 4.417 4.640 0.000 0.000 0.216 455 D C -0.574 175.770 176.300 0.074 0.000 1.129 455 D CA 0.601 54.601 54.000 0.001 0.000 0.913 455 D CB -1.598 39.188 40.800 -0.022 0.000 1.101 455 D HN 0.368 nan 8.370 nan 0.000 0.426 456 Y N 1.450 121.740 120.300 -0.016 0.000 2.319 456 Y HA 0.419 4.969 4.550 0.000 0.000 0.328 456 Y C 0.420 176.334 175.900 0.024 0.000 1.133 456 Y CA 0.237 58.339 58.100 0.004 0.000 1.265 456 Y CB 0.579 39.026 38.460 -0.022 0.000 1.218 456 Y HN -0.156 nan 8.280 nan 0.000 0.508 457 R N 5.581 125.618 120.500 -0.771 0.000 2.740 457 R HA 0.358 4.698 4.340 0.000 0.000 0.273 457 R C -0.938 174.886 176.300 -0.793 0.000 0.998 457 R CA -1.180 54.579 56.100 -0.569 0.000 0.900 457 R CB 1.853 32.051 30.300 -0.168 0.000 1.223 457 R HN 0.858 nan 8.270 nan 0.000 0.466 458 M N 2.075 121.293 119.600 -0.636 0.000 2.252 458 M HA 0.031 4.511 4.480 0.000 0.000 0.333 458 M C 0.996 177.316 176.300 0.033 0.000 1.111 458 M CA 0.625 55.659 55.300 -0.443 0.000 1.140 458 M CB 0.292 32.346 32.600 -0.909 0.000 1.538 458 M HN 0.432 nan 8.290 nan 0.000 0.448 459 E N 2.568 122.820 120.200 0.086 0.000 2.371 459 E HA 0.187 4.537 4.350 0.000 0.000 0.257 459 E C -0.359 176.250 176.600 0.015 0.000 1.134 459 E CA -0.850 55.611 56.400 0.101 0.000 0.919 459 E CB 0.641 30.370 29.700 0.049 0.000 1.025 459 E HN 0.553 nan 8.360 nan 0.000 0.438 460 R N 1.905 122.051 120.500 -0.590 0.000 2.404 460 R HA 0.106 4.446 4.340 0.000 0.000 0.315 460 R C -2.080 174.018 176.300 -0.336 0.000 1.032 460 R CA -1.244 54.270 56.100 -0.977 0.000 0.992 460 R CB -0.031 29.523 30.300 -1.243 0.000 0.959 460 R HN 0.382 nan 8.270 nan 0.000 0.428 461 P HA -0.084 nan 4.420 nan 0.000 0.267 461 P C -0.956 176.234 177.300 -0.184 0.000 1.200 461 P CA -0.051 62.907 63.100 -0.237 0.000 0.772 461 P CB 0.543 31.976 31.700 -0.444 0.000 0.855 462 E N 1.728 121.849 120.200 -0.131 0.000 2.465 462 E HA 0.138 4.488 4.350 0.000 0.000 0.260 462 E C 1.112 177.663 176.600 -0.081 0.000 0.980 462 E CA 0.871 57.218 56.400 -0.089 0.000 0.927 462 E CB -0.585 29.082 29.700 -0.055 0.000 0.934 462 E HN 0.749 nan 8.360 nan 0.000 0.459 463 G N 3.264 112.025 108.800 -0.065 0.000 2.199 463 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 463 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 463 G C 0.338 175.204 174.900 -0.056 0.000 0.982 463 G CA 0.065 45.138 45.100 -0.045 0.000 0.632 463 G HN 0.762 nan 8.290 nan 0.000 0.529 464 C N 4.579 123.825 119.300 -0.090 0.000 2.624 464 C HA 0.561 5.022 4.460 0.000 0.000 0.397 464 C C -0.776 174.187 174.990 -0.045 0.000 1.331 464 C CA -1.684 57.287 59.018 -0.079 0.000 1.716 464 C CB -0.099 27.573 27.740 -0.112 0.000 2.452 464 C HN 0.478 nan 8.230 nan 0.000 0.586 465 P HA 0.019 nan 4.420 nan 0.000 0.266 465 P C 0.487 177.794 177.300 0.012 0.000 1.195 465 P CA 0.549 63.644 63.100 -0.009 0.000 0.768 465 P CB 0.511 32.207 31.700 -0.007 0.000 0.838 466 E N 2.404 122.613 120.200 0.014 0.000 2.118 466 E HA -0.262 4.089 4.350 0.000 0.000 0.195 466 E C 1.713 178.336 176.600 0.038 0.000 0.992 466 E CA 1.440 57.870 56.400 0.050 0.000 0.804 466 E CB -0.072 29.647 29.700 0.031 0.000 0.741 466 E HN 0.267 nan 8.360 nan 0.000 0.458 467 K N -0.093 120.299 120.400 -0.012 0.000 2.063 467 K HA -0.135 4.185 4.320 0.000 0.000 0.208 467 K C 1.937 178.484 176.600 -0.089 0.000 1.048 467 K CA 1.436 57.688 56.287 -0.058 0.000 0.928 467 K CB -0.118 32.334 32.500 -0.081 0.000 0.713 467 K HN 0.043 nan 8.250 nan 0.000 0.442 468 V N -0.078 119.800 119.914 -0.061 0.000 2.453 468 V HA -0.197 3.923 4.120 0.000 0.000 0.247 468 V C 1.873 177.966 176.094 -0.002 0.000 1.048 468 V CA 1.569 63.835 62.300 -0.057 0.000 1.049 468 V CB -0.558 31.275 31.823 0.017 0.000 0.672 468 V HN 0.348 nan 8.190 nan 0.000 0.457 469 Y N 1.158 121.402 120.300 -0.094 0.000 2.314 469 Y HA -0.150 4.400 4.550 0.000 0.000 0.293 469 Y C 2.495 178.313 175.900 -0.136 0.000 1.129 469 Y CA 1.841 59.880 58.100 -0.102 0.000 1.201 469 Y CB -0.097 38.332 38.460 -0.051 0.000 0.999 469 Y HN 0.380 nan 8.280 nan 0.000 0.541 470 E N -0.213 119.900 120.200 -0.144 0.000 2.150 470 E HA -0.194 4.157 4.350 0.000 0.000 0.193 470 E C 2.118 178.565 176.600 -0.254 0.000 0.985 470 E CA 1.020 57.296 56.400 -0.207 0.000 0.814 470 E CB -0.248 29.392 29.700 -0.100 0.000 0.752 470 E HN 0.578 nan 8.360 nan 0.000 0.466 471 L N 0.106 121.195 121.223 -0.223 0.000 2.209 471 L HA -0.010 4.330 4.340 0.000 0.000 0.207 471 L C 2.445 179.127 176.870 -0.313 0.000 1.094 471 L CA 0.505 55.227 54.840 -0.197 0.000 0.790 471 L CB -0.070 41.914 42.059 -0.126 0.000 0.932 471 L HN 0.271 nan 8.230 nan 0.000 0.447 472 M N -0.889 118.451 119.600 -0.432 0.000 2.080 472 M HA -0.230 4.250 4.480 0.000 0.000 0.260 472 M C 2.254 177.816 176.300 -1.229 0.000 1.068 472 M CA 1.645 56.458 55.300 -0.813 0.000 1.109 472 M CB -0.122 32.070 32.600 -0.680 0.000 1.342 472 M HN 0.123 nan 8.290 nan 0.000 0.405 473 R N 0.057 120.018 120.500 -0.898 0.000 2.115 473 R HA -0.018 4.323 4.340 0.000 0.000 0.230 473 R C 2.103 178.177 176.300 -0.376 0.000 1.111 473 R CA 1.448 57.187 56.100 -0.602 0.000 0.976 473 R CB -1.134 28.866 30.300 -0.501 0.000 0.870 473 R HN 0.523 nan 8.270 nan 0.000 0.445 474 A N 0.092 122.706 122.820 -0.343 0.000 1.968 474 A HA -0.122 4.198 4.320 0.000 0.000 0.217 474 A C 2.449 179.910 177.584 -0.205 0.000 1.169 474 A CA 1.202 53.119 52.037 -0.200 0.000 0.638 474 A CB -0.649 18.256 19.000 -0.158 0.000 0.812 474 A HN 0.375 nan 8.150 nan 0.000 0.446 475 C N -2.114 116.968 119.300 -0.363 0.000 2.419 475 C HA -0.085 4.376 4.460 0.000 0.000 0.283 475 C C 1.359 176.178 174.990 -0.285 0.000 1.373 475 C CA -0.187 58.636 59.018 -0.326 0.000 1.781 475 C CB -1.461 26.016 27.740 -0.438 0.000 1.886 475 C HN 0.806 nan 8.230 nan 0.000 0.520 476 W N 0.952 121.985 121.300 -0.444 0.000 3.269 476 W HA 0.301 4.961 4.660 0.001 0.000 0.413 476 W C 0.483 176.936 176.519 -0.110 0.000 1.057 476 W CA -0.635 56.239 57.345 -0.785 0.000 1.953 476 W CB -1.137 27.744 29.460 -0.964 0.000 1.053 476 W HN 0.384 nan 8.180 nan 0.000 0.753 477 Q N 0.189 120.126 119.800 0.230 0.000 2.361 477 Q HA -0.113 4.227 4.340 0.000 0.000 0.276 477 Q C 1.460 177.741 176.000 0.467 0.000 1.022 477 Q CA 0.177 56.148 55.803 0.281 0.000 0.898 477 Q CB 1.100 29.938 28.738 0.166 0.000 1.246 477 Q HN 0.370 nan 8.270 nan 0.000 0.410 478 W N 3.738 125.190 121.300 0.253 0.000 2.355 478 W HA -0.143 4.517 4.660 0.001 0.000 0.309 478 W C 0.386 176.988 176.519 0.138 0.000 1.206 478 W CA 0.870 58.338 57.345 0.205 0.000 1.284 478 W CB 0.257 29.780 29.460 0.104 0.000 1.145 478 W HN 0.575 nan 8.180 nan 0.000 0.502 479 N N 1.981 120.817 118.700 0.226 0.000 2.430 479 N HA 0.029 4.769 4.740 0.000 0.000 0.265 479 N C -1.415 174.125 175.510 0.049 0.000 1.100 479 N CA -1.676 51.428 53.050 0.089 0.000 0.961 479 N CB 1.189 39.764 38.487 0.147 0.000 1.075 479 N HN -0.066 nan 8.380 nan 0.000 0.478 480 P HA -0.149 nan 4.420 nan 0.000 0.219 480 P C 0.777 178.091 177.300 0.024 0.000 1.146 480 P CA 1.178 64.285 63.100 0.012 0.000 0.808 480 P CB 0.083 31.764 31.700 -0.032 0.000 0.779 481 S N -1.467 114.245 115.700 0.022 0.000 2.515 481 S HA -0.052 4.419 4.470 0.000 0.000 0.231 481 S C 1.476 176.089 174.600 0.023 0.000 0.987 481 S CA 0.642 58.853 58.200 0.018 0.000 0.936 481 S CB -0.766 62.444 63.200 0.018 0.000 0.766 481 S HN 0.043 nan 8.310 nan 0.000 0.528 482 D N 1.536 121.961 120.400 0.041 0.000 2.333 482 D HA 0.121 4.761 4.640 0.000 0.000 0.208 482 D C 0.619 176.932 176.300 0.022 0.000 0.984 482 D CA 0.252 54.276 54.000 0.040 0.000 0.873 482 D CB 0.087 40.928 40.800 0.070 0.000 0.935 482 D HN 0.484 nan 8.370 nan 0.000 0.521 483 R N 1.688 122.202 120.500 0.023 0.000 2.539 483 R HA 0.223 4.563 4.340 0.000 0.000 0.275 483 R C -2.083 174.183 176.300 -0.056 0.000 1.077 483 R CA -1.169 54.925 56.100 -0.010 0.000 1.097 483 R CB 0.244 30.555 30.300 0.018 0.000 1.018 483 R HN 0.044 nan 8.270 nan 0.000 0.483 484 P HA -0.007 nan 4.420 nan 0.000 0.274 484 P C -0.610 176.584 177.300 -0.177 0.000 1.256 484 P CA -0.353 62.683 63.100 -0.106 0.000 0.795 484 P CB 0.901 32.542 31.700 -0.097 0.000 1.038 485 S N -0.310 115.308 115.700 -0.137 0.000 2.652 485 S HA 0.270 4.741 4.470 0.000 0.000 0.270 485 S C 0.981 175.465 174.600 -0.194 0.000 1.243 485 S CA -0.396 57.711 58.200 -0.154 0.000 0.999 485 S CB 0.045 63.222 63.200 -0.038 0.000 0.973 485 S HN 0.219 nan 8.310 nan 0.000 0.544 486 F N 0.855 120.775 119.950 -0.051 0.000 2.293 486 F HA 0.106 4.634 4.527 0.001 0.000 0.300 486 F C 2.674 178.459 175.800 -0.025 0.000 1.086 486 F CA 0.931 58.867 58.000 -0.107 0.000 1.375 486 F CB -1.089 37.813 39.000 -0.163 0.000 1.045 486 F HN 0.795 nan 8.300 nan 0.000 0.516 487 A N 0.123 123.040 122.820 0.162 0.000 1.877 487 A HA -0.217 4.104 4.320 0.000 0.000 0.216 487 A C 2.170 179.833 177.584 0.132 0.000 1.186 487 A CA 1.915 54.043 52.037 0.152 0.000 0.620 487 A CB -0.741 18.320 19.000 0.102 0.000 0.822 487 A HN 0.424 nan 8.150 nan 0.000 0.443 488 E N -0.270 119.972 120.200 0.069 0.000 2.051 488 E HA -0.155 4.195 4.350 0.000 0.000 0.192 488 E C 1.947 178.589 176.600 0.071 0.000 0.991 488 E CA 1.309 57.735 56.400 0.042 0.000 0.799 488 E CB -0.356 29.343 29.700 -0.001 0.000 0.748 488 E HN 0.700 nan 8.360 nan 0.000 0.449 489 I N 0.863 121.485 120.570 0.086 0.000 2.163 489 I HA -0.317 3.853 4.170 0.000 0.000 0.243 489 I C 2.738 179.060 176.117 0.341 0.000 1.085 489 I CA 1.402 62.816 61.300 0.190 0.000 1.347 489 I CB -0.553 37.518 38.000 0.118 0.000 1.044 489 I HN 0.265 nan 8.210 nan 0.000 0.408 490 H N 0.798 119.969 119.070 0.168 0.000 2.290 490 H HA -0.276 4.281 4.556 0.000 0.000 0.298 490 H C 2.361 177.798 175.328 0.182 0.000 1.087 490 H CA 2.151 58.300 56.048 0.168 0.000 1.291 490 H CB 0.150 29.967 29.762 0.091 0.000 1.369 490 H HN 0.247 nan 8.280 nan 0.000 0.492 491 Q N 0.927 120.735 119.800 0.012 0.000 2.062 491 Q HA -0.169 4.172 4.340 0.000 0.000 0.209 491 Q C 2.396 178.371 176.000 -0.042 0.000 0.996 491 Q CA 2.336 58.097 55.803 -0.070 0.000 0.859 491 Q CB -0.668 28.069 28.738 -0.002 0.000 0.920 491 Q HN 0.543 nan 8.270 nan 0.000 0.415 492 A N -0.782 122.033 122.820 -0.007 0.000 1.883 492 A HA -0.158 4.163 4.320 0.000 0.000 0.217 492 A C 1.970 179.472 177.584 -0.136 0.000 1.186 492 A CA 1.606 53.589 52.037 -0.090 0.000 0.624 492 A CB -0.988 17.926 19.000 -0.144 0.000 0.822 492 A HN 0.487 nan 8.150 nan 0.000 0.444 493 F N 0.045 120.019 119.950 0.040 0.000 2.146 493 F HA -0.095 4.432 4.527 0.000 0.000 0.298 493 F C 2.537 178.395 175.800 0.096 0.000 1.096 493 F CA 1.561 59.612 58.000 0.085 0.000 1.275 493 F CB -0.194 38.883 39.000 0.128 0.000 1.008 493 F HN 0.158 nan 8.300 nan 0.000 0.480 494 E N -0.071 120.219 120.200 0.150 0.000 2.130 494 E HA -0.175 4.175 4.350 0.000 0.000 0.196 494 E C 2.218 178.904 176.600 0.144 0.000 0.998 494 E CA 1.872 58.340 56.400 0.114 0.000 0.806 494 E CB -0.679 28.949 29.700 -0.119 0.000 0.738 494 E HN 0.340 nan 8.360 nan 0.000 0.459 495 T N 0.895 115.482 114.554 0.055 0.000 2.732 495 T HA -0.061 4.289 4.350 0.000 0.000 0.261 495 T C 2.096 176.813 174.700 0.029 0.000 1.040 495 T CA 1.205 63.318 62.100 0.021 0.000 1.145 495 T CB -0.153 68.702 68.868 -0.022 0.000 0.866 495 T HN 0.125 nan 8.240 nan 0.000 0.427 496 M N 0.280 119.890 119.600 0.017 0.000 2.080 496 M HA -0.051 4.429 4.480 0.000 0.000 0.260 496 M C 2.133 178.499 176.300 0.111 0.000 1.068 496 M CA 1.694 57.004 55.300 0.016 0.000 1.109 496 M CB -0.567 31.995 32.600 -0.063 0.000 1.342 496 M HN 0.192 nan 8.290 nan 0.000 0.405 497 F N 1.254 121.248 119.950 0.074 0.000 2.069 497 F HA -0.293 4.234 4.527 0.000 0.000 0.298 497 F C 2.576 178.414 175.800 0.062 0.000 1.113 497 F CA 2.240 60.306 58.000 0.111 0.000 1.214 497 F CB -0.772 38.339 39.000 0.184 0.000 0.978 497 F HN 0.178 nan 8.300 nan 0.000 0.474 498 Q N 0.425 120.165 119.800 -0.100 0.000 1.967 498 Q HA -0.277 4.064 4.340 0.000 0.000 0.202 498 Q C 2.168 178.062 176.000 -0.176 0.000 0.985 498 Q CA 2.356 58.038 55.803 -0.201 0.000 0.839 498 Q CB -0.496 28.219 28.738 -0.039 0.000 0.906 498 Q HN 0.720 nan 8.270 nan 0.000 0.423 499 E N -0.451 119.694 120.200 -0.091 0.000 2.401 499 E HA -0.143 4.207 4.350 0.000 0.000 0.199 499 E C 1.795 178.343 176.600 -0.086 0.000 1.023 499 E CA 1.184 57.538 56.400 -0.076 0.000 0.859 499 E CB -0.118 29.553 29.700 -0.048 0.000 0.780 499 E HN 0.158 nan 8.360 nan 0.000 0.523 500 S N 0.386 116.022 115.700 -0.106 0.000 2.406 500 S HA -0.001 4.469 4.470 0.000 0.000 0.224 500 S C 1.301 175.820 174.600 -0.136 0.000 1.030 500 S CA 0.376 58.523 58.200 -0.088 0.000 0.958 500 S CB -0.039 63.137 63.200 -0.040 0.000 0.811 500 S HN 0.217 nan 8.310 nan 0.000 0.489 501 S N 1.531 117.085 115.700 -0.244 0.000 3.324 501 S HA 0.475 4.945 4.470 0.000 0.000 0.229 501 S C -0.168 174.333 174.600 -0.166 0.000 1.417 501 S CA -0.151 57.898 58.200 -0.253 0.000 1.211 501 S CB -0.608 62.324 63.200 -0.447 0.000 1.157 501 S HN 0.420 nan 8.310 nan 0.000 0.491 502 I N 0.000 120.502 120.570 -0.113 0.000 2.984 502 I HA 0.000 4.170 4.170 0.000 0.000 0.288 502 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 502 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 502 I HN 0.000 nan 8.210 nan 0.000 0.494