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 2r6w_1_A DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYXXXX XXXXASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLESAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KSVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFLSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YXXXXXXXVP LYDLLLEMLD AHRL 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.888 176.870 0.031 0.000 1.165 306 L CA 0.000 54.854 54.840 0.024 0.000 0.813 306 L CB 0.000 42.068 42.059 0.014 0.000 0.961 307 A N 1.097 123.948 122.820 0.053 0.000 2.019 307 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 307 A C 2.050 179.647 177.584 0.021 0.000 1.164 307 A CA 1.963 54.023 52.037 0.038 0.000 0.644 307 A CB -0.730 18.304 19.000 0.057 0.000 0.805 307 A HN 0.484 nan 8.150 nan 0.000 0.449 308 L N 0.199 121.445 121.223 0.038 0.000 2.492 308 L HA -0.048 4.292 4.340 -0.000 0.000 0.223 308 L C 2.499 179.375 176.870 0.009 0.000 1.132 308 L CA 1.022 55.874 54.840 0.021 0.000 0.850 308 L CB -0.043 42.042 42.059 0.044 0.000 0.966 308 L HN 0.561 nan 8.230 nan 0.000 0.454 309 S N -0.957 114.748 115.700 0.009 0.000 2.503 309 S HA 0.139 4.609 4.470 -0.000 0.000 0.217 309 S C 0.844 175.438 174.600 -0.010 0.000 0.999 309 S CA -0.410 57.790 58.200 0.000 0.000 0.914 309 S CB -0.309 62.893 63.200 0.003 0.000 0.782 309 S HN 0.177 nan 8.310 nan 0.000 0.520 310 L N 3.411 124.627 121.223 -0.012 0.000 2.543 310 L HA 0.121 4.460 4.340 -0.000 0.000 0.285 310 L C 1.282 178.129 176.870 -0.040 0.000 1.236 310 L CA 0.076 54.902 54.840 -0.023 0.000 0.871 310 L CB -0.088 41.958 42.059 -0.022 0.000 1.121 310 L HN 0.364 nan 8.230 nan 0.000 0.501 311 T N -0.325 114.198 114.554 -0.053 0.000 2.788 311 T HA 0.419 4.769 4.350 -0.000 0.000 0.280 311 T C 1.152 175.782 174.700 -0.117 0.000 0.984 311 T CA -0.252 61.793 62.100 -0.091 0.000 0.972 311 T CB 1.487 70.296 68.868 -0.098 0.000 1.039 311 T HN 0.628 nan 8.240 nan 0.000 0.530 312 A N 0.713 123.406 122.820 -0.213 0.000 1.908 312 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 312 A C 2.098 179.608 177.584 -0.124 0.000 1.181 312 A CA 1.747 53.652 52.037 -0.219 0.000 0.627 312 A CB -1.102 17.612 19.000 -0.478 0.000 0.818 312 A HN 0.937 nan 8.150 nan 0.000 0.445 313 D N -0.550 119.763 120.400 -0.145 0.000 2.144 313 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 313 D C 2.159 178.453 176.300 -0.010 0.000 0.984 313 D CA 1.453 55.444 54.000 -0.015 0.000 0.834 313 D CB -0.302 40.507 40.800 0.015 0.000 0.955 313 D HN 0.638 nan 8.370 nan 0.000 0.465 314 Q N -0.247 119.535 119.800 -0.030 0.000 2.119 314 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 314 Q C 2.113 178.104 176.000 -0.015 0.000 0.972 314 Q CA 0.906 56.698 55.803 -0.018 0.000 0.847 314 Q CB -0.077 28.647 28.738 -0.022 0.000 0.903 314 Q HN 0.162 nan 8.270 nan 0.000 0.433 315 M N 0.052 119.637 119.600 -0.025 0.000 2.086 315 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 315 M C 1.925 178.220 176.300 -0.008 0.000 1.067 315 M CA 1.444 56.732 55.300 -0.021 0.000 1.116 315 M CB -0.181 32.402 32.600 -0.029 0.000 1.348 315 M HN -0.005 nan 8.290 nan 0.000 0.407 316 V N -0.334 119.581 119.914 0.002 0.000 2.295 316 V HA -0.257 3.862 4.120 -0.000 0.000 0.246 316 V C 2.294 178.398 176.094 0.017 0.000 1.049 316 V CA 2.101 64.409 62.300 0.013 0.000 1.024 316 V CB -1.058 30.786 31.823 0.035 0.000 0.648 316 V HN 0.571 nan 8.190 nan 0.000 0.447 317 S N 0.691 116.402 115.700 0.019 0.000 2.359 317 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 317 S C 2.224 176.837 174.600 0.021 0.000 1.035 317 S CA 1.533 59.746 58.200 0.022 0.000 1.018 317 S CB -0.645 62.566 63.200 0.019 0.000 0.876 317 S HN 0.660 nan 8.310 nan 0.000 0.448 318 A N 1.420 124.247 122.820 0.012 0.000 1.933 318 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 318 A C 2.167 179.762 177.584 0.017 0.000 1.175 318 A CA 1.163 53.205 52.037 0.009 0.000 0.628 318 A CB -0.714 18.283 19.000 -0.005 0.000 0.814 318 A HN 0.449 nan 8.150 nan 0.000 0.444 319 L N -0.856 120.378 121.223 0.018 0.000 2.027 319 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 319 L C 2.556 179.467 176.870 0.068 0.000 1.074 319 L CA 0.976 55.841 54.840 0.043 0.000 0.745 319 L CB -0.542 41.527 42.059 0.016 0.000 0.898 319 L HN 0.361 nan 8.230 nan 0.000 0.433 320 L N -0.390 120.859 121.223 0.044 0.000 2.083 320 L HA -0.229 4.110 4.340 -0.000 0.000 0.209 320 L C 2.144 179.055 176.870 0.068 0.000 1.083 320 L CA 1.022 55.893 54.840 0.053 0.000 0.752 320 L CB -0.630 41.455 42.059 0.043 0.000 0.899 320 L HN 0.291 nan 8.230 nan 0.000 0.433 321 D N 0.245 120.681 120.400 0.061 0.000 2.218 321 D HA -0.125 4.514 4.640 -0.000 0.000 0.204 321 D C 2.058 178.411 176.300 0.088 0.000 0.976 321 D CA 1.350 55.388 54.000 0.063 0.000 0.853 321 D CB 0.080 40.908 40.800 0.046 0.000 0.939 321 D HN 0.339 nan 8.370 nan 0.000 0.481 322 A N 0.592 123.484 122.820 0.119 0.000 2.178 322 A HA -0.039 4.281 4.320 -0.000 0.000 0.211 322 A C 0.966 178.743 177.584 0.322 0.000 1.157 322 A CA 0.071 52.220 52.037 0.186 0.000 0.780 322 A CB 0.049 19.127 19.000 0.130 0.000 0.828 322 A HN -0.074 nan 8.150 nan 0.000 0.476 323 E N 1.658 121.990 120.200 0.220 0.000 2.502 323 E HA 0.084 4.434 4.350 -0.000 0.000 0.261 323 E C -2.057 174.604 176.600 0.101 0.000 0.974 323 E CA -0.919 55.557 56.400 0.126 0.000 0.936 323 E CB 0.303 30.049 29.700 0.076 0.000 0.926 323 E HN 0.383 nan 8.360 nan 0.000 0.459 324 P HA 0.265 nan 4.420 nan 0.000 0.276 324 P C -2.387 174.894 177.300 -0.032 0.000 1.261 324 P CA -1.172 61.947 63.100 0.031 0.000 0.800 324 P CB -0.354 31.347 31.700 0.002 0.000 1.066 325 P HA 0.279 nan 4.420 nan 0.000 0.272 325 P C -0.190 177.033 177.300 -0.129 0.000 1.240 325 P CA -0.070 62.951 63.100 -0.132 0.000 0.791 325 P CB 0.559 32.123 31.700 -0.226 0.000 0.978 326 I N 1.492 122.008 120.570 -0.090 0.000 2.325 326 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 326 I C 0.656 176.688 176.117 -0.141 0.000 1.019 326 I CA -0.505 60.727 61.300 -0.114 0.000 1.302 326 I CB 0.252 38.175 38.000 -0.127 0.000 1.401 326 I HN 0.082 nan 8.210 nan 0.000 0.485 327 L N 6.385 127.536 121.223 -0.120 0.000 2.399 327 L HA 0.402 4.742 4.340 -0.000 0.000 0.265 327 L C -0.714 176.091 176.870 -0.109 0.000 1.089 327 L CA -0.745 54.072 54.840 -0.038 0.000 0.802 327 L CB 0.665 42.742 42.059 0.029 0.000 1.180 327 L HN 0.369 nan 8.230 nan 0.000 0.454 328 Y N -0.152 120.156 120.300 0.014 0.000 2.376 328 Y HA 0.205 4.755 4.550 -0.000 0.000 0.325 328 Y C 0.749 176.673 175.900 0.040 0.000 1.199 328 Y CA -0.194 57.914 58.100 0.014 0.000 1.206 328 Y CB 1.726 40.169 38.460 -0.027 0.000 1.229 328 Y HN 0.474 nan 8.280 nan 0.000 0.480 329 S N 1.196 117.017 115.700 0.202 0.000 2.560 329 S HA -0.013 4.457 4.470 -0.000 0.000 0.284 329 S C -0.080 174.624 174.600 0.173 0.000 1.327 329 S CA -0.501 57.824 58.200 0.208 0.000 1.055 329 S CB 0.096 63.469 63.200 0.289 0.000 0.868 329 S HN 0.682 nan 8.310 nan 0.000 0.506 330 E N 3.713 124.019 120.200 0.177 0.000 1.963 330 E HA 0.367 4.717 4.350 -0.000 0.000 0.274 330 E C -0.962 175.766 176.600 0.214 0.000 1.061 330 E CA -0.338 56.137 56.400 0.124 0.000 0.847 330 E CB 0.162 29.924 29.700 0.104 0.000 1.083 330 E HN 0.629 nan 8.360 nan 0.000 0.402 341 S N 2.097 117.768 115.700 -0.048 0.000 2.372 341 S HA -0.264 4.206 4.470 -0.000 0.000 0.227 341 S C 1.970 176.527 174.600 -0.071 0.000 1.044 341 S CA 2.409 60.573 58.200 -0.061 0.000 1.050 341 S CB -0.415 62.736 63.200 -0.083 0.000 0.901 341 S HN 0.834 nan 8.310 nan 0.000 0.447 342 M N -0.381 119.172 119.600 -0.079 0.000 2.117 342 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 342 M C 2.153 178.403 176.300 -0.082 0.000 1.065 342 M CA 1.850 57.094 55.300 -0.092 0.000 1.114 342 M CB -0.203 32.342 32.600 -0.092 0.000 1.361 342 M HN 0.465 nan 8.290 nan 0.000 0.408 343 M N 0.259 119.826 119.600 -0.055 0.000 2.229 343 M HA 0.006 4.486 4.480 -0.000 0.000 0.264 343 M C 1.878 178.160 176.300 -0.029 0.000 1.063 343 M CA 1.831 57.107 55.300 -0.040 0.000 1.114 343 M CB -1.154 31.429 32.600 -0.029 0.000 1.387 343 M HN 0.300 nan 8.290 nan 0.000 0.420 344 G N 0.062 108.846 108.800 -0.026 0.000 2.421 344 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.216 344 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.216 344 G C 1.520 176.420 174.900 -0.001 0.000 1.171 344 G CA 1.088 46.182 45.100 -0.011 0.000 0.775 344 G HN 0.495 nan 8.290 nan 0.000 0.543 345 L N -0.135 121.080 121.223 -0.012 0.000 2.013 345 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 345 L C 2.943 179.816 176.870 0.006 0.000 1.073 345 L CA 0.819 55.664 54.840 0.009 0.000 0.753 345 L CB -0.422 41.627 42.059 -0.017 0.000 0.890 345 L HN 0.188 nan 8.230 nan 0.000 0.432 346 L N -1.221 119.977 121.223 -0.043 0.000 2.109 346 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 346 L C 2.604 179.494 176.870 0.033 0.000 1.086 346 L CA 1.235 56.045 54.840 -0.050 0.000 0.760 346 L CB -0.691 41.280 42.059 -0.146 0.000 0.910 346 L HN 0.243 nan 8.230 nan 0.000 0.437 347 T N -0.758 113.814 114.554 0.030 0.000 2.737 347 T HA -0.190 4.160 4.350 -0.000 0.000 0.265 347 T C 1.790 176.522 174.700 0.053 0.000 1.038 347 T CA 1.464 63.593 62.100 0.050 0.000 1.144 347 T CB -0.319 68.566 68.868 0.028 0.000 0.866 347 T HN 0.348 nan 8.240 nan 0.000 0.434 348 N N 0.967 119.695 118.700 0.047 0.000 2.069 348 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 348 N C 2.060 177.615 175.510 0.075 0.000 1.031 348 N CA 1.182 54.265 53.050 0.055 0.000 0.852 348 N CB -0.249 38.273 38.487 0.058 0.000 1.018 348 N HN 0.204 nan 8.380 nan 0.000 0.423 349 L N 1.614 122.891 121.223 0.089 0.000 1.989 349 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 349 L C 2.470 179.414 176.870 0.123 0.000 1.071 349 L CA 2.215 57.122 54.840 0.112 0.000 0.749 349 L CB -1.170 40.964 42.059 0.124 0.000 0.890 349 L HN 0.217 nan 8.230 nan 0.000 0.431 350 A N -0.825 122.076 122.820 0.135 0.000 1.883 350 A HA -0.251 4.068 4.320 -0.000 0.000 0.217 350 A C 2.015 179.667 177.584 0.113 0.000 1.186 350 A CA 2.010 54.146 52.037 0.165 0.000 0.624 350 A CB -0.990 18.142 19.000 0.221 0.000 0.822 350 A HN 0.579 nan 8.150 nan 0.000 0.444 351 D N -0.638 119.803 120.400 0.068 0.000 2.123 351 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 351 D C 2.189 178.511 176.300 0.036 0.000 0.992 351 D CA 1.179 55.190 54.000 0.019 0.000 0.833 351 D CB -0.325 40.477 40.800 0.003 0.000 0.954 351 D HN 0.462 nan 8.370 nan 0.000 0.455 352 R N 0.472 121.016 120.500 0.073 0.000 2.090 352 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 352 R C 2.146 178.548 176.300 0.170 0.000 1.110 352 R CA 0.756 56.918 56.100 0.104 0.000 0.973 352 R CB -0.048 30.327 30.300 0.124 0.000 0.869 352 R HN 0.315 nan 8.270 nan 0.000 0.440 353 E N 0.649 120.949 120.200 0.166 0.000 2.153 353 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 353 E C 1.876 178.579 176.600 0.171 0.000 0.988 353 E CA 0.689 57.204 56.400 0.193 0.000 0.811 353 E CB -0.055 29.732 29.700 0.145 0.000 0.746 353 E HN 0.115 nan 8.360 nan 0.000 0.466 354 L N 0.728 122.018 121.223 0.112 0.000 2.042 354 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 354 L C 2.195 179.093 176.870 0.046 0.000 1.076 354 L CA 1.310 56.193 54.840 0.072 0.000 0.749 354 L CB -0.235 41.810 42.059 -0.024 0.000 0.893 354 L HN -0.050 nan 8.230 nan 0.000 0.432 355 V N -0.484 119.428 119.914 -0.003 0.000 2.255 355 V HA -0.365 3.755 4.120 -0.000 0.000 0.247 355 V C 2.533 178.568 176.094 -0.098 0.000 1.051 355 V CA 2.186 64.431 62.300 -0.091 0.000 1.018 355 V CB -1.166 30.550 31.823 -0.178 0.000 0.641 355 V HN 0.560 nan 8.190 nan 0.000 0.445 356 H N -1.039 118.067 119.070 0.061 0.000 2.423 356 H HA -0.069 4.487 4.556 -0.000 0.000 0.297 356 H C 2.238 177.644 175.328 0.130 0.000 1.075 356 H CA 1.797 57.895 56.048 0.083 0.000 1.342 356 H CB -0.147 29.658 29.762 0.072 0.000 1.395 356 H HN 0.392 nan 8.280 nan 0.000 0.530 357 M N 0.635 120.377 119.600 0.237 0.000 2.159 357 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 357 M C 2.026 178.506 176.300 0.299 0.000 1.063 357 M CA 1.380 56.847 55.300 0.277 0.000 1.110 357 M CB -0.115 32.611 32.600 0.211 0.000 1.374 357 M HN 0.107 nan 8.290 nan 0.000 0.411 358 I N 0.908 121.568 120.570 0.151 0.000 2.226 358 I HA -0.353 3.816 4.170 -0.000 0.000 0.245 358 I C 1.912 178.060 176.117 0.051 0.000 1.100 358 I CA 1.173 62.517 61.300 0.073 0.000 1.374 358 I CB -0.595 37.422 38.000 0.029 0.000 1.057 358 I HN 0.371 nan 8.210 nan 0.000 0.413 359 N N -0.197 118.553 118.700 0.085 0.000 2.166 359 N HA -0.239 4.501 4.740 -0.000 0.000 0.186 359 N C 1.450 177.011 175.510 0.085 0.000 1.019 359 N CA 1.241 54.336 53.050 0.075 0.000 0.856 359 N CB -0.497 38.052 38.487 0.102 0.000 0.993 359 N HN 0.539 nan 8.380 nan 0.000 0.426 360 W N 2.082 123.370 121.300 -0.020 0.000 2.379 360 W HA 0.005 4.665 4.660 -0.000 0.000 0.307 360 W C 2.258 178.700 176.519 -0.128 0.000 1.200 360 W CA 1.974 59.289 57.345 -0.050 0.000 1.297 360 W CB -0.538 28.898 29.460 -0.040 0.000 1.140 360 W HN 0.041 nan 8.180 nan 0.000 0.507 361 A N 1.021 123.522 122.820 -0.532 0.000 1.908 361 A HA -0.244 4.075 4.320 -0.000 0.000 0.218 361 A C 1.900 178.982 177.584 -0.837 0.000 1.181 361 A CA 2.232 53.544 52.037 -1.207 0.000 0.627 361 A CB -0.834 17.518 19.000 -1.079 0.000 0.818 361 A HN 0.406 nan 8.150 nan 0.000 0.445 362 K N -0.485 119.728 120.400 -0.311 0.000 2.281 362 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 362 K C 1.647 178.193 176.600 -0.092 0.000 1.046 362 K CA 1.194 57.464 56.287 -0.028 0.000 0.938 362 K CB -0.059 32.457 32.500 0.026 0.000 0.737 362 K HN 0.392 nan 8.250 nan 0.000 0.458 363 R N 0.410 120.778 120.500 -0.221 0.000 2.334 363 R HA 0.115 4.455 4.340 -0.000 0.000 0.216 363 R C -0.073 176.077 176.300 -0.250 0.000 0.905 363 R CA 0.064 56.061 56.100 -0.173 0.000 1.064 363 R CB 0.130 30.361 30.300 -0.115 0.000 1.046 363 R HN -0.045 nan 8.270 nan 0.000 0.508 364 V N 4.486 124.144 119.914 -0.427 0.000 2.470 364 V HA 0.108 4.228 4.120 -0.000 0.000 0.276 364 V C -2.043 173.968 176.094 -0.138 0.000 1.040 364 V CA -1.574 60.500 62.300 -0.377 0.000 1.008 364 V CB 0.904 32.353 31.823 -0.624 0.000 0.990 364 V HN -0.034 nan 8.190 nan 0.000 0.477 365 P HA 0.122 nan 4.420 nan 0.000 0.258 365 P C 0.996 178.307 177.300 0.018 0.000 1.172 365 P CA 1.688 64.775 63.100 -0.021 0.000 0.762 365 P CB 0.308 31.991 31.700 -0.027 0.000 0.764 366 G N 2.883 111.735 108.800 0.087 0.000 2.258 366 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.233 366 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.233 366 G C 0.884 175.930 174.900 0.244 0.000 1.006 366 G CA 0.142 45.367 45.100 0.208 0.000 0.620 366 G HN 0.483 nan 8.290 nan 0.000 0.511 367 F N 2.299 122.242 119.950 -0.012 0.000 2.102 367 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 367 F C 2.713 178.501 175.800 -0.020 0.000 1.105 367 F CA 3.041 61.019 58.000 -0.038 0.000 1.239 367 F CB -0.182 38.732 39.000 -0.143 0.000 0.991 367 F HN 0.466 nan 8.300 nan 0.000 0.474 368 V N -2.727 117.219 119.914 0.052 0.000 3.380 368 V HA -0.097 4.022 4.120 -0.000 0.000 0.268 368 V C 1.467 177.503 176.094 -0.097 0.000 1.168 368 V CA 1.555 63.825 62.300 -0.050 0.000 1.156 368 V CB -0.897 30.935 31.823 0.015 0.000 0.785 368 V HN 0.187 nan 8.190 nan 0.000 0.487 369 D N 1.042 121.394 120.400 -0.080 0.000 2.269 369 D HA 0.098 4.737 4.640 -0.000 0.000 0.208 369 D C 1.023 177.201 176.300 -0.205 0.000 0.963 369 D CA 0.623 54.528 54.000 -0.159 0.000 0.864 369 D CB -0.036 40.605 40.800 -0.265 0.000 0.936 369 D HN 0.453 nan 8.370 nan 0.000 0.505 370 L N 0.934 122.037 121.223 -0.200 0.000 2.466 370 L HA 0.121 4.461 4.340 -0.000 0.000 0.257 370 L C 1.312 178.054 176.870 -0.214 0.000 1.189 370 L CA -0.509 54.204 54.840 -0.211 0.000 0.813 370 L CB 0.324 42.221 42.059 -0.269 0.000 1.118 370 L HN -0.031 nan 8.230 nan 0.000 0.471 371 T N -1.343 113.104 114.554 -0.179 0.000 2.856 371 T HA 0.061 4.411 4.350 -0.000 0.000 0.306 371 T C 0.934 175.545 174.700 -0.149 0.000 1.062 371 T CA -0.590 61.427 62.100 -0.138 0.000 1.083 371 T CB 0.822 69.629 68.868 -0.102 0.000 0.984 371 T HN 0.494 nan 8.240 nan 0.000 0.542 372 L N 0.959 122.119 121.223 -0.105 0.000 2.042 372 L HA -0.135 4.204 4.340 -0.000 0.000 0.210 372 L C 2.593 179.407 176.870 -0.093 0.000 1.076 372 L CA 2.176 56.955 54.840 -0.103 0.000 0.749 372 L CB -1.267 40.753 42.059 -0.064 0.000 0.893 372 L HN 0.993 nan 8.230 nan 0.000 0.432 373 H N -0.709 118.275 119.070 -0.143 0.000 2.353 373 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 373 H C 1.561 176.794 175.328 -0.159 0.000 1.090 373 H CA 2.099 58.066 56.048 -0.136 0.000 1.327 373 H CB -0.030 29.683 29.762 -0.081 0.000 1.383 373 H HN 0.406 nan 8.280 nan 0.000 0.508 374 D N 0.621 120.984 120.400 -0.061 0.000 2.144 374 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 374 D C 2.502 178.740 176.300 -0.103 0.000 0.978 374 D CA 0.792 54.702 54.000 -0.149 0.000 0.833 374 D CB -0.267 40.357 40.800 -0.293 0.000 0.961 374 D HN 0.554 nan 8.370 nan 0.000 0.470 375 Q N 0.238 119.886 119.800 -0.253 0.000 2.061 375 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 375 Q C 2.372 178.383 176.000 0.019 0.000 0.984 375 Q CA 1.056 56.668 55.803 -0.319 0.000 0.846 375 Q CB -0.091 28.352 28.738 -0.491 0.000 0.902 375 Q HN 0.165 nan 8.270 nan 0.000 0.421 376 V N 0.232 120.061 119.914 -0.141 0.000 2.343 376 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 376 V C 1.803 177.819 176.094 -0.131 0.000 1.051 376 V CA 2.152 64.297 62.300 -0.258 0.000 1.036 376 V CB -0.687 30.740 31.823 -0.661 0.000 0.654 376 V HN 0.429 nan 8.190 nan 0.000 0.451 377 H N -0.769 118.267 119.070 -0.058 0.000 2.389 377 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 377 H C 2.306 177.750 175.328 0.193 0.000 1.081 377 H CA 1.322 57.432 56.048 0.103 0.000 1.345 377 H CB 0.023 29.854 29.762 0.116 0.000 1.393 377 H HN 0.283 nan 8.280 nan 0.000 0.520 378 L N 0.112 121.550 121.223 0.358 0.000 2.017 378 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 378 L C 2.185 179.229 176.870 0.290 0.000 1.073 378 L CA 1.028 56.064 54.840 0.327 0.000 0.745 378 L CB -0.315 41.993 42.059 0.415 0.000 0.894 378 L HN 0.305 nan 8.230 nan 0.000 0.432 379 L N -0.550 120.849 121.223 0.293 0.000 2.109 379 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 379 L C 2.606 179.674 176.870 0.330 0.000 1.086 379 L CA 1.012 56.013 54.840 0.268 0.000 0.760 379 L CB -0.390 41.791 42.059 0.203 0.000 0.910 379 L HN 0.309 nan 8.230 nan 0.000 0.437 380 E N -0.576 119.790 120.200 0.277 0.000 2.153 380 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 380 E C 2.259 179.114 176.600 0.425 0.000 0.988 380 E CA 1.316 57.931 56.400 0.358 0.000 0.811 380 E CB 0.110 29.989 29.700 0.298 0.000 0.746 380 E HN 0.311 nan 8.360 nan 0.000 0.466 381 S N -0.988 114.889 115.700 0.296 0.000 2.414 381 S HA 0.051 4.521 4.470 -0.000 0.000 0.227 381 S C 1.686 176.353 174.600 0.111 0.000 1.022 381 S CA 0.889 59.199 58.200 0.183 0.000 0.958 381 S CB 0.107 63.381 63.200 0.124 0.000 0.797 381 S HN 0.380 nan 8.310 nan 0.000 0.493 382 A N 1.027 123.942 122.820 0.158 0.000 2.288 382 A HA 0.233 4.553 4.320 -0.000 0.000 0.216 382 A C 1.830 179.439 177.584 0.040 0.000 1.199 382 A CA 0.242 52.326 52.037 0.079 0.000 0.891 382 A CB -0.680 18.395 19.000 0.125 0.000 0.923 382 A HN 0.876 nan 8.150 nan 0.000 0.500 383 W N -0.341 121.005 121.300 0.077 0.000 2.342 383 W HA -0.167 4.492 4.660 -0.000 0.000 0.297 383 W C 1.163 177.715 176.519 0.055 0.000 1.213 383 W CA 1.306 58.693 57.345 0.070 0.000 1.251 383 W CB -1.006 28.496 29.460 0.070 0.000 1.136 383 W HN 0.296 nan 8.180 nan 0.000 0.526 384 L N 1.644 122.267 121.223 -1.001 0.000 2.179 384 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 384 L C 2.553 179.214 176.870 -0.350 0.000 1.096 384 L CA 1.855 56.164 54.840 -0.884 0.000 0.779 384 L CB -0.859 40.429 42.059 -1.284 0.000 0.922 384 L HN -0.074 nan 8.230 nan 0.000 0.443 385 E N -0.216 119.820 120.200 -0.273 0.000 2.085 385 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 385 E C 2.205 178.766 176.600 -0.066 0.000 0.994 385 E CA 1.937 58.263 56.400 -0.124 0.000 0.801 385 E CB -0.237 29.414 29.700 -0.081 0.000 0.743 385 E HN 0.559 nan 8.360 nan 0.000 0.453 386 I N 0.829 121.370 120.570 -0.049 0.000 2.252 386 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 386 I C 2.295 178.388 176.117 -0.040 0.000 1.102 386 I CA 0.830 62.096 61.300 -0.057 0.000 1.385 386 I CB -0.135 37.841 38.000 -0.040 0.000 1.064 386 I HN 0.107 nan 8.210 nan 0.000 0.414 387 L N -0.338 120.890 121.223 0.008 0.000 2.046 387 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 387 L C 2.636 179.513 176.870 0.011 0.000 1.077 387 L CA 1.459 56.325 54.840 0.043 0.000 0.747 387 L CB -0.439 41.691 42.059 0.119 0.000 0.896 387 L HN 0.271 nan 8.230 nan 0.000 0.432 388 M N -0.666 118.921 119.600 -0.021 0.000 2.086 388 M HA -0.252 4.228 4.480 -0.000 0.000 0.261 388 M C 2.383 178.688 176.300 0.008 0.000 1.067 388 M CA 1.845 57.123 55.300 -0.037 0.000 1.116 388 M CB -0.333 32.231 32.600 -0.059 0.000 1.348 388 M HN 0.219 nan 8.290 nan 0.000 0.407 389 I N 0.185 120.795 120.570 0.066 0.000 2.493 389 I HA -0.152 4.018 4.170 -0.000 0.000 0.254 389 I C 2.176 178.501 176.117 0.347 0.000 1.160 389 I CA 1.192 62.622 61.300 0.217 0.000 1.445 389 I CB -0.291 37.846 38.000 0.229 0.000 1.086 389 I HN 0.286 nan 8.210 nan 0.000 0.433 390 G N 1.006 109.940 108.800 0.223 0.000 2.404 390 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.215 390 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.215 390 G C 1.535 176.495 174.900 0.101 0.000 1.174 390 G CA 0.770 46.007 45.100 0.228 0.000 0.780 390 G HN 0.379 nan 8.290 nan 0.000 0.537 391 L N 0.963 122.181 121.223 -0.007 0.000 1.990 391 L HA -0.090 4.250 4.340 -0.000 0.000 0.213 391 L C 2.902 179.687 176.870 -0.142 0.000 1.072 391 L CA 1.744 56.488 54.840 -0.160 0.000 0.755 391 L CB -0.769 41.108 42.059 -0.303 0.000 0.889 391 L HN 0.079 nan 8.230 nan 0.000 0.432 392 V N -0.534 119.347 119.914 -0.056 0.000 2.332 392 V HA -0.341 3.778 4.120 -0.000 0.000 0.248 392 V C 2.202 178.380 176.094 0.141 0.000 1.055 392 V CA 2.286 64.585 62.300 -0.002 0.000 1.038 392 V CB -0.977 30.845 31.823 -0.002 0.000 0.651 392 V HN 0.779 nan 8.190 nan 0.000 0.450 393 W N 2.295 123.581 121.300 -0.022 0.000 2.355 393 W HA -0.221 4.439 4.660 -0.000 0.000 0.309 393 W C 2.657 179.031 176.519 -0.241 0.000 1.206 393 W CA 2.129 59.324 57.345 -0.251 0.000 1.284 393 W CB -0.171 28.741 29.460 -0.912 0.000 1.145 393 W HN 0.297 nan 8.180 nan 0.000 0.502 394 R N 0.307 120.681 120.500 -0.211 0.000 2.236 394 R HA 0.003 4.343 4.340 -0.000 0.000 0.208 394 R C 1.664 177.852 176.300 -0.185 0.000 1.036 394 R CA 1.482 57.407 56.100 -0.292 0.000 1.001 394 R CB -0.832 29.378 30.300 -0.151 0.000 0.896 394 R HN -0.086 nan 8.270 nan 0.000 0.464 395 S N 1.103 116.711 115.700 -0.153 0.000 2.522 395 S HA 0.058 4.528 4.470 -0.000 0.000 0.227 395 S C 1.731 176.301 174.600 -0.050 0.000 0.986 395 S CA 0.572 58.727 58.200 -0.076 0.000 0.929 395 S CB -0.081 63.024 63.200 -0.159 0.000 0.769 395 S HN 0.282 nan 8.310 nan 0.000 0.529 396 M N 1.303 120.804 119.600 -0.165 0.000 2.082 396 M HA -0.174 4.306 4.480 -0.000 0.000 0.258 396 M C 1.735 177.908 176.300 -0.211 0.000 1.069 396 M CA 1.546 56.734 55.300 -0.187 0.000 1.102 396 M CB -0.443 31.965 32.600 -0.320 0.000 1.336 396 M HN 0.290 nan 8.290 nan 0.000 0.404 397 E N -0.668 119.340 120.200 -0.321 0.000 2.512 397 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 397 E C -0.259 175.936 176.600 -0.675 0.000 1.083 397 E CA 0.332 56.438 56.400 -0.490 0.000 0.873 397 E CB 0.006 29.340 29.700 -0.610 0.000 0.897 397 E HN 0.585 nan 8.360 nan 0.000 0.514 398 H N -0.031 118.972 119.070 -0.113 0.000 2.448 398 H HA 0.241 4.797 4.556 -0.000 0.000 0.237 398 H C -2.554 172.740 175.328 -0.058 0.000 1.391 398 H CA -2.191 53.812 56.048 -0.075 0.000 1.477 398 H CB 0.491 30.212 29.762 -0.069 0.000 1.520 398 H HN -0.023 nan 8.280 nan 0.000 0.502 399 P HA -0.031 nan 4.420 nan 0.000 0.264 399 P C 1.269 178.590 177.300 0.035 0.000 1.183 399 P CA 1.496 64.599 63.100 0.006 0.000 0.763 399 P CB 0.625 32.317 31.700 -0.014 0.000 0.807 400 G N 1.817 110.638 108.800 0.036 0.000 2.234 400 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 400 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 400 G C 0.048 175.010 174.900 0.103 0.000 0.987 400 G CA 0.117 45.254 45.100 0.061 0.000 0.625 400 G HN 0.563 nan 8.290 nan 0.000 0.532 401 K N -0.531 119.923 120.400 0.090 0.000 2.395 401 K HA 0.760 5.080 4.320 -0.000 0.000 0.247 401 K C -0.541 176.062 176.600 0.005 0.000 0.973 401 K CA -0.921 55.429 56.287 0.105 0.000 0.828 401 K CB 2.031 34.581 32.500 0.084 0.000 1.272 401 K HN 0.078 nan 8.250 nan 0.000 0.439 402 L N 2.976 124.185 121.223 -0.023 0.000 2.298 402 L HA 0.343 4.683 4.340 -0.000 0.000 0.284 402 L C -0.703 176.020 176.870 -0.244 0.000 1.013 402 L CA -0.908 53.755 54.840 -0.294 0.000 0.824 402 L CB 1.090 42.747 42.059 -0.670 0.000 1.221 402 L HN 0.345 nan 8.230 nan 0.000 0.418 403 L N 3.605 124.642 121.223 -0.309 0.000 2.387 403 L HA 0.229 4.569 4.340 -0.000 0.000 0.267 403 L C 0.583 177.311 176.870 -0.237 0.000 1.197 403 L CA 0.456 55.149 54.840 -0.246 0.000 1.070 403 L CB -0.221 41.638 42.059 -0.333 0.000 1.349 403 L HN 0.393 nan 8.230 nan 0.000 0.422 404 F N 2.637 122.535 119.950 -0.086 0.000 2.171 404 F HA 0.061 4.588 4.527 -0.000 0.000 0.300 404 F C 1.450 177.210 175.800 -0.067 0.000 1.090 404 F CA 1.113 59.080 58.000 -0.054 0.000 1.293 404 F CB -0.174 38.819 39.000 -0.011 0.000 1.013 404 F HN 0.570 nan 8.300 nan 0.000 0.486 405 A N -1.892 120.973 122.820 0.075 0.000 2.608 405 A HA 0.496 4.816 4.320 -0.000 0.000 0.292 405 A C -2.170 175.340 177.584 -0.123 0.000 1.066 405 A CA -1.048 50.950 52.037 -0.064 0.000 0.676 405 A CB 0.374 19.372 19.000 -0.003 0.000 1.277 405 A HN -0.165 nan 8.150 nan 0.000 0.413 406 P HA -0.110 nan 4.420 nan 0.000 0.218 406 P C 0.699 177.988 177.300 -0.018 0.000 1.148 406 P CA 1.694 64.685 63.100 -0.181 0.000 0.822 406 P CB 0.060 31.597 31.700 -0.272 0.000 0.784 407 N N -0.852 117.889 118.700 0.068 0.000 2.276 407 N HA 0.081 4.820 4.740 -0.000 0.000 0.212 407 N C -0.206 175.421 175.510 0.195 0.000 1.127 407 N CA 0.033 53.175 53.050 0.153 0.000 0.834 407 N CB -0.316 38.271 38.487 0.166 0.000 1.014 407 N HN 0.092 nan 8.380 nan 0.000 0.491 408 L N 0.719 122.026 121.223 0.140 0.000 2.489 408 L HA 0.429 4.768 4.340 -0.000 0.000 0.257 408 L C -1.661 175.311 176.870 0.169 0.000 1.215 408 L CA -0.639 54.308 54.840 0.179 0.000 0.915 408 L CB 1.110 43.292 42.059 0.204 0.000 1.146 408 L HN 0.015 nan 8.230 nan 0.000 0.494 409 L N 3.900 125.190 121.223 0.111 0.000 2.280 409 L HA 0.620 4.960 4.340 -0.000 0.000 0.287 409 L C -1.096 175.867 176.870 0.155 0.000 1.023 409 L CA -0.090 54.796 54.840 0.077 0.000 0.819 409 L CB 1.103 43.135 42.059 -0.046 0.000 1.212 409 L HN 0.365 nan 8.230 nan 0.000 0.420 410 L N 3.709 125.102 121.223 0.284 0.000 2.334 410 L HA 0.584 4.924 4.340 -0.000 0.000 0.273 410 L C -0.589 176.531 176.870 0.416 0.000 1.013 410 L CA -1.025 54.029 54.840 0.357 0.000 0.816 410 L CB 1.960 44.349 42.059 0.550 0.000 1.278 410 L HN 0.597 nan 8.230 nan 0.000 0.431 411 D N -0.004 120.544 120.400 0.248 0.000 2.442 411 D HA 0.244 4.884 4.640 -0.000 0.000 0.254 411 D C 0.866 177.075 176.300 -0.153 0.000 1.069 411 D CA -0.907 53.208 54.000 0.191 0.000 1.017 411 D CB 0.800 41.642 40.800 0.069 0.000 1.172 411 D HN 0.537 nan 8.370 nan 0.000 0.561 412 R N 0.425 120.821 120.500 -0.173 0.000 2.105 412 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 412 R C 0.916 176.867 176.300 -0.582 0.000 1.135 412 R CA 1.180 56.931 56.100 -0.582 0.000 0.967 412 R CB -0.774 29.464 30.300 -0.103 0.000 0.861 412 R HN 0.354 nan 8.270 nan 0.000 0.442 413 N N 1.205 119.726 118.700 -0.298 0.000 2.289 413 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 413 N C 1.592 176.959 175.510 -0.238 0.000 1.016 413 N CA 1.448 54.369 53.050 -0.214 0.000 0.872 413 N CB -0.153 38.263 38.487 -0.119 0.000 0.973 413 N HN 0.546 nan 8.380 nan 0.000 0.433 414 Q N 0.058 119.691 119.800 -0.280 0.000 2.369 414 Q HA 0.018 4.358 4.340 -0.000 0.000 0.206 414 Q C 2.099 177.928 176.000 -0.286 0.000 0.963 414 Q CA 0.793 56.465 55.803 -0.217 0.000 0.894 414 Q CB -0.070 28.604 28.738 -0.106 0.000 0.965 414 Q HN 0.396 nan 8.270 nan 0.000 0.475 415 G N 1.494 109.939 108.800 -0.591 0.000 2.404 415 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.215 415 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.215 415 G C 1.202 175.995 174.900 -0.179 0.000 1.174 415 G CA 0.397 45.235 45.100 -0.437 0.000 0.780 415 G HN 0.202 nan 8.290 nan 0.000 0.537 416 K N 1.042 121.326 120.400 -0.193 0.000 2.113 416 K HA -0.143 4.176 4.320 -0.000 0.000 0.208 416 K C 2.722 179.283 176.600 -0.065 0.000 1.047 416 K CA 1.444 57.669 56.287 -0.103 0.000 0.928 416 K CB -0.253 32.187 32.500 -0.101 0.000 0.716 416 K HN 0.411 nan 8.250 nan 0.000 0.446 417 S N 0.459 116.113 115.700 -0.077 0.000 2.520 417 S HA -0.077 4.392 4.470 -0.000 0.000 0.249 417 S C 0.592 175.177 174.600 -0.025 0.000 0.983 417 S CA 0.305 58.474 58.200 -0.052 0.000 0.958 417 S CB -0.173 62.990 63.200 -0.062 0.000 0.750 417 S HN -0.001 nan 8.310 nan 0.000 0.527 418 V N 1.395 121.306 119.914 -0.006 0.000 2.735 418 V HA 0.341 4.461 4.120 -0.000 0.000 0.310 418 V C 0.163 176.304 176.094 0.077 0.000 1.061 418 V CA -1.120 61.205 62.300 0.042 0.000 0.913 418 V CB 1.804 33.674 31.823 0.078 0.000 1.005 418 V HN 0.363 nan 8.190 nan 0.000 0.428 419 E N 2.736 122.995 120.200 0.099 0.000 2.395 419 E HA 0.042 4.391 4.350 -0.000 0.000 0.237 419 E C 1.191 177.917 176.600 0.211 0.000 1.254 419 E CA 1.003 57.476 56.400 0.121 0.000 0.965 419 E CB -0.520 29.236 29.700 0.094 0.000 1.068 419 E HN 1.143 nan 8.360 nan 0.000 0.471 420 G N 4.053 112.901 108.800 0.081 0.000 2.143 420 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.249 420 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.249 420 G C 0.649 175.386 174.900 -0.272 0.000 0.981 420 G CA 0.572 45.660 45.100 -0.020 0.000 0.665 420 G HN 0.653 nan 8.290 nan 0.000 0.528 421 M N -0.677 118.772 119.600 -0.251 0.000 2.428 421 M HA 0.411 4.891 4.480 -0.000 0.000 0.239 421 M C 2.009 178.295 176.300 -0.023 0.000 1.121 421 M CA 0.908 56.023 55.300 -0.309 0.000 1.019 421 M CB -0.040 32.484 32.600 -0.127 0.000 1.485 421 M HN 0.142 nan 8.290 nan 0.000 0.484 422 V N 0.180 120.079 119.914 -0.026 0.000 2.332 422 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 422 V C 2.050 178.180 176.094 0.061 0.000 1.055 422 V CA 2.169 64.474 62.300 0.008 0.000 1.038 422 V CB -1.316 30.479 31.823 -0.047 0.000 0.651 422 V HN 0.437 nan 8.190 nan 0.000 0.450 423 E N 0.787 120.992 120.200 0.007 0.000 2.058 423 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 423 E C 2.148 178.768 176.600 0.033 0.000 0.997 423 E CA 1.586 57.995 56.400 0.016 0.000 0.801 423 E CB -0.408 29.289 29.700 -0.006 0.000 0.746 423 E HN 0.565 nan 8.360 nan 0.000 0.450 424 I N -0.091 120.484 120.570 0.008 0.000 2.252 424 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 424 I C 2.132 178.288 176.117 0.064 0.000 1.102 424 I CA 1.077 62.384 61.300 0.011 0.000 1.385 424 I CB -1.080 36.904 38.000 -0.026 0.000 1.064 424 I HN 0.049 nan 8.210 nan 0.000 0.414 425 F N 2.493 122.438 119.950 -0.008 0.000 2.063 425 F HA -0.314 4.213 4.527 -0.000 0.000 0.298 425 F C 2.388 178.184 175.800 -0.008 0.000 1.109 425 F CA 2.265 60.278 58.000 0.022 0.000 1.212 425 F CB -0.295 38.726 39.000 0.036 0.000 0.973 425 F HN 0.138 nan 8.300 nan 0.000 0.480 426 D N -0.413 120.119 120.400 0.220 0.000 2.117 426 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 426 D C 2.434 178.752 176.300 0.029 0.000 0.987 426 D CA 1.508 55.576 54.000 0.113 0.000 0.829 426 D CB -0.398 40.447 40.800 0.074 0.000 0.961 426 D HN 0.326 nan 8.370 nan 0.000 0.460 427 M N 0.020 119.629 119.600 0.015 0.000 2.108 427 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 427 M C 2.366 178.619 176.300 -0.078 0.000 1.066 427 M CA 1.093 56.378 55.300 -0.025 0.000 1.107 427 M CB -0.304 32.300 32.600 0.007 0.000 1.356 427 M HN 0.013 nan 8.290 nan 0.000 0.406 428 L N 0.038 121.202 121.223 -0.098 0.000 2.017 428 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 428 L C 2.385 179.146 176.870 -0.182 0.000 1.073 428 L CA 1.217 55.953 54.840 -0.174 0.000 0.745 428 L CB -0.666 41.238 42.059 -0.258 0.000 0.894 428 L HN 0.308 nan 8.230 nan 0.000 0.432 429 L N -0.526 120.616 121.223 -0.135 0.000 2.042 429 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 429 L C 2.892 179.707 176.870 -0.092 0.000 1.076 429 L CA 1.211 55.997 54.840 -0.091 0.000 0.749 429 L CB -0.834 41.227 42.059 0.003 0.000 0.893 429 L HN 0.261 nan 8.230 nan 0.000 0.432 430 A N -0.166 122.601 122.820 -0.088 0.000 1.883 430 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 430 A C 2.384 179.869 177.584 -0.166 0.000 1.186 430 A CA 2.524 54.497 52.037 -0.106 0.000 0.624 430 A CB -1.034 17.905 19.000 -0.102 0.000 0.822 430 A HN 0.428 nan 8.150 nan 0.000 0.444 431 T N -0.670 113.751 114.554 -0.223 0.000 2.746 431 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 431 T C 2.231 176.667 174.700 -0.440 0.000 1.039 431 T CA 1.557 63.433 62.100 -0.373 0.000 1.142 431 T CB -0.404 68.222 68.868 -0.402 0.000 0.866 431 T HN 0.466 nan 8.240 nan 0.000 0.444 432 S N 0.820 116.356 115.700 -0.274 0.000 2.359 432 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 432 S C 2.398 176.959 174.600 -0.064 0.000 1.035 432 S CA 1.605 59.719 58.200 -0.144 0.000 1.018 432 S CB -0.516 62.619 63.200 -0.108 0.000 0.876 432 S HN 0.477 nan 8.310 nan 0.000 0.448 433 S N 0.852 116.505 115.700 -0.078 0.000 2.356 433 S HA -0.088 4.381 4.470 -0.000 0.000 0.223 433 S C 1.872 176.464 174.600 -0.014 0.000 1.032 433 S CA 1.434 59.611 58.200 -0.039 0.000 1.005 433 S CB -0.434 62.739 63.200 -0.045 0.000 0.867 433 S HN 0.506 nan 8.310 nan 0.000 0.449 434 R N 1.077 121.546 120.500 -0.052 0.000 2.094 434 R HA -0.101 4.239 4.340 -0.000 0.000 0.239 434 R C 1.793 178.185 176.300 0.154 0.000 1.137 434 R CA 1.716 57.813 56.100 -0.004 0.000 0.943 434 R CB -0.885 29.363 30.300 -0.087 0.000 0.850 434 R HN 0.293 nan 8.270 nan 0.000 0.433 435 F N 0.709 120.671 119.950 0.021 0.000 2.126 435 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 435 F C 2.475 178.287 175.800 0.020 0.000 1.096 435 F CA 1.594 59.624 58.000 0.051 0.000 1.255 435 F CB -0.935 38.116 39.000 0.085 0.000 0.997 435 F HN 0.139 nan 8.300 nan 0.000 0.479 436 R N 0.210 120.820 120.500 0.184 0.000 2.070 436 R HA -0.225 4.115 4.340 -0.000 0.000 0.233 436 R C 2.375 178.704 176.300 0.048 0.000 1.137 436 R CA 1.833 57.968 56.100 0.059 0.000 0.945 436 R CB -0.462 29.841 30.300 0.005 0.000 0.845 436 R HN 0.333 nan 8.270 nan 0.000 0.430 437 M N -0.137 119.496 119.600 0.054 0.000 2.149 437 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 437 M C 1.556 177.887 176.300 0.052 0.000 1.064 437 M CA 1.829 57.153 55.300 0.040 0.000 1.102 437 M CB 0.038 32.657 32.600 0.031 0.000 1.369 437 M HN 0.176 nan 8.290 nan 0.000 0.408 438 M N -0.250 119.403 119.600 0.089 0.000 2.556 438 M HA 0.054 4.534 4.480 -0.000 0.000 0.245 438 M C 0.296 176.635 176.300 0.064 0.000 1.128 438 M CA 0.224 55.575 55.300 0.085 0.000 1.069 438 M CB -0.250 32.429 32.600 0.131 0.000 1.469 438 M HN 0.398 nan 8.290 nan 0.000 0.494 439 N N 2.288 121.023 118.700 0.059 0.000 2.738 439 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 439 N C -0.727 174.813 175.510 0.050 0.000 1.047 439 N CA 0.184 53.256 53.050 0.037 0.000 0.707 439 N CB -0.822 37.677 38.487 0.019 0.000 0.937 439 N HN 0.240 nan 8.380 nan 0.000 0.545 440 L N 1.578 122.840 121.223 0.066 0.000 2.601 440 L HA -0.045 4.295 4.340 -0.000 0.000 0.277 440 L C 0.713 177.680 176.870 0.162 0.000 1.219 440 L CA 0.963 55.829 54.840 0.044 0.000 0.915 440 L CB 0.574 42.554 42.059 -0.132 0.000 1.160 440 L HN 0.096 nan 8.230 nan 0.000 0.494 441 Q N 3.712 123.574 119.800 0.102 0.000 2.312 441 Q HA 0.247 4.587 4.340 -0.000 0.000 0.236 441 Q C 1.103 177.159 176.000 0.093 0.000 0.965 441 Q CA 0.446 56.333 55.803 0.141 0.000 0.894 441 Q CB 0.925 29.699 28.738 0.060 0.000 1.225 441 Q HN 0.870 nan 8.270 nan 0.000 0.478 442 G N 1.254 110.151 108.800 0.160 0.000 2.432 442 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 442 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 442 G C 1.006 175.839 174.900 -0.112 0.000 1.135 442 G CA 0.666 45.724 45.100 -0.069 0.000 0.767 442 G HN 0.543 nan 8.290 nan 0.000 0.550 443 E N 0.535 120.716 120.200 -0.032 0.000 2.106 443 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 443 E C 2.424 178.979 176.600 -0.075 0.000 0.984 443 E CA 1.063 57.442 56.400 -0.036 0.000 0.806 443 E CB -0.072 29.628 29.700 0.000 0.000 0.750 443 E HN 0.585 nan 8.360 nan 0.000 0.458 444 E N -0.326 119.826 120.200 -0.080 0.000 2.072 444 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 444 E C 1.790 178.283 176.600 -0.177 0.000 0.982 444 E CA 0.614 56.956 56.400 -0.097 0.000 0.803 444 E CB -0.196 29.461 29.700 -0.072 0.000 0.755 444 E HN 0.224 nan 8.360 nan 0.000 0.453 445 F N 2.182 121.862 119.950 -0.451 0.000 2.065 445 F HA -0.272 4.254 4.527 -0.000 0.000 0.298 445 F C 2.247 177.792 175.800 -0.426 0.000 1.112 445 F CA 1.815 59.441 58.000 -0.624 0.000 1.212 445 F CB -0.614 37.598 39.000 -1.313 0.000 0.975 445 F HN -0.073 nan 8.300 nan 0.000 0.476 446 V N -1.203 118.335 119.914 -0.628 0.000 2.407 446 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 446 V C 2.401 178.309 176.094 -0.311 0.000 1.055 446 V CA 1.752 63.721 62.300 -0.550 0.000 1.049 446 V CB -1.954 29.733 31.823 -0.226 0.000 0.662 446 V HN 0.557 nan 8.190 nan 0.000 0.455 447 C N 0.353 119.527 119.300 -0.209 0.000 2.413 447 C HA -0.058 4.402 4.460 -0.000 0.000 0.276 447 C C 2.776 177.686 174.990 -0.133 0.000 1.248 447 C CA 1.423 60.367 59.018 -0.124 0.000 1.742 447 C CB -1.363 26.328 27.740 -0.080 0.000 2.017 447 C HN 0.621 nan 8.230 nan 0.000 0.481 448 L N 0.498 121.604 121.223 -0.195 0.000 2.056 448 L HA -0.161 4.178 4.340 -0.000 0.000 0.207 448 L C 2.682 179.460 176.870 -0.153 0.000 1.078 448 L CA 1.549 56.308 54.840 -0.136 0.000 0.749 448 L CB -0.664 41.330 42.059 -0.108 0.000 0.901 448 L HN 0.387 nan 8.230 nan 0.000 0.433 449 K N -0.332 119.875 120.400 -0.321 0.000 2.097 449 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 449 K C 2.255 178.886 176.600 0.050 0.000 1.050 449 K CA 1.370 57.499 56.287 -0.263 0.000 0.938 449 K CB 0.105 32.218 32.500 -0.645 0.000 0.718 449 K HN 0.108 nan 8.250 nan 0.000 0.442 450 S N 0.944 116.692 115.700 0.080 0.000 2.383 450 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 450 S C 1.813 176.432 174.600 0.031 0.000 1.026 450 S CA 1.008 59.270 58.200 0.104 0.000 0.981 450 S CB -0.159 63.053 63.200 0.020 0.000 0.818 450 S HN 0.249 nan 8.310 nan 0.000 0.472 451 I N 1.388 121.958 120.570 -0.000 0.000 2.163 451 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 451 I C 2.037 178.159 176.117 0.008 0.000 1.085 451 I CA 1.246 62.543 61.300 -0.004 0.000 1.347 451 I CB -0.388 37.605 38.000 -0.012 0.000 1.044 451 I HN 0.261 nan 8.210 nan 0.000 0.408 452 I N 0.106 120.687 120.570 0.018 0.000 2.118 452 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 452 I C 2.562 178.710 176.117 0.052 0.000 1.070 452 I CA 1.429 62.745 61.300 0.027 0.000 1.327 452 I CB -0.393 37.622 38.000 0.024 0.000 1.034 452 I HN 0.271 nan 8.210 nan 0.000 0.405 453 L N 0.732 122.016 121.223 0.102 0.000 2.012 453 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 453 L C 2.210 179.132 176.870 0.088 0.000 1.073 453 L CA 1.967 56.873 54.840 0.110 0.000 0.748 453 L CB -0.441 41.661 42.059 0.072 0.000 0.891 453 L HN 0.153 nan 8.230 nan 0.000 0.431 454 L N -0.757 120.497 121.223 0.051 0.000 2.341 454 L HA -0.070 4.269 4.340 -0.000 0.000 0.214 454 L C 2.287 179.133 176.870 -0.040 0.000 1.115 454 L CA 1.065 55.928 54.840 0.039 0.000 0.820 454 L CB -0.561 41.505 42.059 0.011 0.000 0.944 454 L HN 0.499 nan 8.230 nan 0.000 0.452 455 N N -0.730 117.936 118.700 -0.056 0.000 2.387 455 N HA -0.081 4.658 4.740 -0.000 0.000 0.176 455 N C 1.805 177.218 175.510 -0.161 0.000 1.022 455 N CA 0.587 53.557 53.050 -0.134 0.000 0.883 455 N CB 0.391 38.827 38.487 -0.086 0.000 1.019 455 N HN 0.092 nan 8.380 nan 0.000 0.435 456 S N -0.278 115.379 115.700 -0.072 0.000 2.368 456 S HA -0.054 4.415 4.470 -0.000 0.000 0.225 456 S C 1.626 176.181 174.600 -0.075 0.000 1.030 456 S CA 1.354 59.523 58.200 -0.052 0.000 0.999 456 S CB -0.319 62.878 63.200 -0.005 0.000 0.844 456 S HN 0.555 nan 8.310 nan 0.000 0.459 457 G N 0.080 108.836 108.800 -0.073 0.000 3.189 457 G HA2 0.150 4.110 3.960 -0.000 0.000 0.225 457 G HA3 0.150 4.110 3.960 -0.000 0.000 0.225 457 G C 1.129 175.791 174.900 -0.397 0.000 1.159 457 G CA -0.033 45.007 45.100 -0.101 0.000 0.763 457 G HN 0.342 nan 8.290 nan 0.000 0.549 458 V N 0.278 119.888 119.914 -0.507 0.000 2.295 458 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 458 V C 1.690 177.309 176.094 -0.791 0.000 1.049 458 V CA 1.332 63.114 62.300 -0.863 0.000 1.024 458 V CB -0.346 31.055 31.823 -0.703 0.000 0.648 458 V HN 0.466 nan 8.190 nan 0.000 0.447 459 Y N 0.940 121.057 120.300 -0.305 0.000 2.496 459 Y HA 0.230 4.780 4.550 -0.000 0.000 0.313 459 Y C 1.613 177.422 175.900 -0.152 0.000 1.184 459 Y CA 0.404 58.393 58.100 -0.186 0.000 1.275 459 Y CB -0.870 37.542 38.460 -0.081 0.000 1.103 459 Y HN 0.493 nan 8.280 nan 0.000 0.513 460 T N -4.497 109.994 114.554 -0.105 0.000 3.170 460 T HA 0.220 4.570 4.350 -0.000 0.000 0.288 460 T C -0.080 174.641 174.700 0.035 0.000 0.992 460 T CA -0.295 61.787 62.100 -0.030 0.000 0.909 460 T CB -0.472 68.376 68.868 -0.033 0.000 1.133 460 T HN -0.190 nan 8.240 nan 0.000 0.530 461 F N 3.451 123.401 119.950 0.000 0.000 2.608 461 F HA 0.204 4.731 4.527 -0.000 0.000 0.380 461 F C 1.665 177.479 175.800 0.023 0.000 1.083 461 F CA -2.131 55.877 58.000 0.013 0.000 1.266 461 F CB 0.260 39.305 39.000 0.075 0.000 1.076 461 F HN 0.092 nan 8.300 nan 0.000 0.574 462 L N -0.021 121.335 121.223 0.221 0.000 2.362 462 L HA 0.076 4.416 4.340 -0.000 0.000 0.219 462 L C 0.655 177.594 176.870 0.115 0.000 1.134 462 L CA 1.108 56.027 54.840 0.131 0.000 0.807 462 L CB -0.771 41.367 42.059 0.130 0.000 0.927 462 L HN 0.289 nan 8.230 nan 0.000 0.447 463 S N -1.544 114.237 115.700 0.135 0.000 2.599 463 S HA 0.520 4.990 4.470 -0.000 0.000 0.294 463 S C 0.260 174.918 174.600 0.098 0.000 1.094 463 S CA -0.529 57.721 58.200 0.083 0.000 0.931 463 S CB 1.950 65.170 63.200 0.033 0.000 1.093 463 S HN 0.114 nan 8.310 nan 0.000 0.488 464 S N 1.687 117.426 115.700 0.065 0.000 2.624 464 S HA 0.205 4.675 4.470 -0.000 0.000 0.246 464 S C 0.421 175.045 174.600 0.041 0.000 1.072 464 S CA -0.495 57.744 58.200 0.066 0.000 1.045 464 S CB -0.413 62.821 63.200 0.056 0.000 0.851 464 S HN 0.871 nan 8.310 nan 0.000 0.480 465 T N -0.428 114.141 114.554 0.024 0.000 2.855 465 T HA 0.199 4.549 4.350 -0.000 0.000 0.314 465 T C 1.476 176.181 174.700 0.008 0.000 1.077 465 T CA -0.459 61.644 62.100 0.004 0.000 1.095 465 T CB 0.435 69.289 68.868 -0.023 0.000 0.987 465 T HN 0.245 nan 8.240 nan 0.000 0.546 466 L N 0.896 122.120 121.223 0.001 0.000 2.013 466 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 466 L C 2.997 179.866 176.870 -0.002 0.000 1.073 466 L CA 2.015 56.857 54.840 0.004 0.000 0.753 466 L CB -0.468 41.590 42.059 -0.003 0.000 0.890 466 L HN 0.910 nan 8.230 nan 0.000 0.432 467 K N -0.988 119.399 120.400 -0.022 0.000 2.044 467 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 467 K C 2.257 178.835 176.600 -0.035 0.000 1.049 467 K CA 1.950 58.213 56.287 -0.040 0.000 0.927 467 K CB -0.139 32.322 32.500 -0.065 0.000 0.713 467 K HN 0.187 nan 8.250 nan 0.000 0.443 468 S N 0.393 116.077 115.700 -0.026 0.000 2.383 468 S HA -0.009 4.461 4.470 -0.000 0.000 0.227 468 S C 1.763 176.410 174.600 0.077 0.000 1.026 468 S CA 0.802 59.000 58.200 -0.003 0.000 0.981 468 S CB -0.140 63.076 63.200 0.027 0.000 0.818 468 S HN 0.257 nan 8.310 nan 0.000 0.472 469 L N 0.946 122.209 121.223 0.067 0.000 2.046 469 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 469 L C 2.520 179.433 176.870 0.072 0.000 1.077 469 L CA 1.466 56.355 54.840 0.081 0.000 0.747 469 L CB -0.667 41.429 42.059 0.061 0.000 0.896 469 L HN 0.375 nan 8.230 nan 0.000 0.432 470 E N -0.177 120.049 120.200 0.043 0.000 2.031 470 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 470 E C 2.167 178.801 176.600 0.057 0.000 0.994 470 E CA 1.151 57.572 56.400 0.035 0.000 0.800 470 E CB -0.002 29.698 29.700 -0.001 0.000 0.752 470 E HN 0.418 nan 8.360 nan 0.000 0.447 471 E N 1.077 121.303 120.200 0.042 0.000 2.049 471 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 471 E C 2.012 178.702 176.600 0.149 0.000 1.007 471 E CA 1.179 57.625 56.400 0.078 0.000 0.809 471 E CB -0.223 29.474 29.700 -0.005 0.000 0.749 471 E HN 0.240 nan 8.360 nan 0.000 0.450 472 K N 0.538 121.031 120.400 0.155 0.000 2.063 472 K HA -0.206 4.113 4.320 -0.000 0.000 0.208 472 K C 2.036 178.557 176.600 -0.132 0.000 1.048 472 K CA 1.678 57.972 56.287 0.012 0.000 0.928 472 K CB -0.235 32.311 32.500 0.077 0.000 0.713 472 K HN 0.104 nan 8.250 nan 0.000 0.442 473 D N -0.009 120.413 120.400 0.037 0.000 2.117 473 D HA -0.202 4.437 4.640 -0.000 0.000 0.197 473 D C 1.967 178.324 176.300 0.094 0.000 0.987 473 D CA 1.236 55.290 54.000 0.090 0.000 0.829 473 D CB 0.063 40.926 40.800 0.105 0.000 0.961 473 D HN 0.274 nan 8.370 nan 0.000 0.460 474 H N -0.072 119.000 119.070 0.004 0.000 2.326 474 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 474 H C 1.976 177.305 175.328 0.001 0.000 1.081 474 H CA 1.830 57.880 56.048 0.005 0.000 1.334 474 H CB -0.327 29.431 29.762 -0.007 0.000 1.385 474 H HN 0.233 nan 8.280 nan 0.000 0.504 475 I N 0.006 120.490 120.570 -0.143 0.000 2.226 475 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 475 I C 2.188 178.235 176.117 -0.117 0.000 1.100 475 I CA 1.282 62.468 61.300 -0.190 0.000 1.374 475 I CB -0.384 37.538 38.000 -0.130 0.000 1.057 475 I HN 0.421 nan 8.210 nan 0.000 0.413 476 H N 0.978 120.022 119.070 -0.042 0.000 2.357 476 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 476 H C 2.400 177.702 175.328 -0.043 0.000 1.082 476 H CA 1.164 57.194 56.048 -0.029 0.000 1.342 476 H CB -0.300 29.473 29.762 0.017 0.000 1.389 476 H HN 0.292 nan 8.280 nan 0.000 0.511 477 R N 0.033 120.572 120.500 0.065 0.000 2.081 477 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 477 R C 2.402 178.674 176.300 -0.046 0.000 1.131 477 R CA 1.256 57.362 56.100 0.010 0.000 0.960 477 R CB -0.268 30.040 30.300 0.015 0.000 0.856 477 R HN 0.101 nan 8.270 nan 0.000 0.436 478 V N 1.477 121.311 119.914 -0.133 0.000 2.358 478 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 478 V C 2.339 178.396 176.094 -0.063 0.000 1.047 478 V CA 1.519 63.738 62.300 -0.135 0.000 1.035 478 V CB -0.438 31.243 31.823 -0.238 0.000 0.658 478 V HN 0.264 nan 8.190 nan 0.000 0.452 479 L N -0.097 121.106 121.223 -0.034 0.000 2.042 479 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 479 L C 2.448 179.317 176.870 -0.001 0.000 1.076 479 L CA 1.742 56.580 54.840 -0.004 0.000 0.749 479 L CB -0.769 41.311 42.059 0.036 0.000 0.893 479 L HN 0.352 nan 8.230 nan 0.000 0.432 480 D N -0.126 120.277 120.400 0.006 0.000 2.123 480 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 480 D C 2.129 178.426 176.300 -0.004 0.000 0.992 480 D CA 1.219 55.221 54.000 0.003 0.000 0.833 480 D CB -0.026 40.779 40.800 0.008 0.000 0.954 480 D HN 0.110 nan 8.370 nan 0.000 0.455 481 K N 0.660 121.052 120.400 -0.013 0.000 2.032 481 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 481 K C 2.140 178.730 176.600 -0.017 0.000 1.048 481 K CA 0.760 57.036 56.287 -0.019 0.000 0.927 481 K CB -0.299 32.184 32.500 -0.029 0.000 0.712 481 K HN 0.131 nan 8.250 nan 0.000 0.441 482 I N 0.012 120.571 120.570 -0.019 0.000 2.286 482 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 482 I C 1.921 178.036 176.117 -0.004 0.000 1.115 482 I CA 1.404 62.694 61.300 -0.016 0.000 1.392 482 I CB -0.567 37.419 38.000 -0.023 0.000 1.065 482 I HN 0.208 nan 8.210 nan 0.000 0.418 483 T N 0.305 114.859 114.554 0.001 0.000 2.684 483 T HA -0.194 4.155 4.350 -0.000 0.000 0.267 483 T C 1.518 176.231 174.700 0.021 0.000 1.036 483 T CA 1.709 63.816 62.100 0.011 0.000 1.148 483 T CB -0.353 68.522 68.868 0.011 0.000 0.863 483 T HN 0.305 nan 8.240 nan 0.000 0.436 484 D N 0.849 121.259 120.400 0.017 0.000 2.133 484 D HA -0.086 4.554 4.640 -0.000 0.000 0.195 484 D C 2.329 178.658 176.300 0.048 0.000 0.997 484 D CA 1.345 55.360 54.000 0.026 0.000 0.840 484 D CB -0.621 40.183 40.800 0.006 0.000 0.947 484 D HN 0.357 nan 8.370 nan 0.000 0.452 485 T N 0.853 115.426 114.554 0.032 0.000 2.777 485 T HA -0.044 4.305 4.350 -0.000 0.000 0.266 485 T C 2.250 177.004 174.700 0.090 0.000 1.040 485 T CA 0.398 62.533 62.100 0.058 0.000 1.141 485 T CB -0.261 68.617 68.868 0.016 0.000 0.868 485 T HN 0.113 nan 8.240 nan 0.000 0.444 486 L N 0.576 121.827 121.223 0.047 0.000 2.012 486 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 486 L C 2.509 179.406 176.870 0.044 0.000 1.073 486 L CA 1.013 55.874 54.840 0.034 0.000 0.748 486 L CB -0.554 41.515 42.059 0.017 0.000 0.891 486 L HN 0.227 nan 8.230 nan 0.000 0.431 487 I N -0.651 119.952 120.570 0.055 0.000 2.208 487 I HA -0.369 3.801 4.170 -0.000 0.000 0.245 487 I C 2.534 178.688 176.117 0.062 0.000 1.097 487 I CA 1.653 62.985 61.300 0.053 0.000 1.363 487 I CB -1.517 36.517 38.000 0.057 0.000 1.051 487 I HN 0.463 nan 8.210 nan 0.000 0.413 488 H N 1.345 120.416 119.070 0.001 0.000 2.319 488 H HA -0.177 4.379 4.556 -0.000 0.000 0.297 488 H C 2.361 177.688 175.328 -0.002 0.000 1.097 488 H CA 1.777 57.824 56.048 -0.001 0.000 1.285 488 H CB 0.028 29.790 29.762 -0.001 0.000 1.368 488 H HN 0.251 nan 8.280 nan 0.000 0.495 489 L N 0.040 121.234 121.223 -0.050 0.000 2.131 489 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 489 L C 2.938 179.747 176.870 -0.102 0.000 1.092 489 L CA 1.026 55.806 54.840 -0.101 0.000 0.759 489 L CB -0.268 41.783 42.059 -0.013 0.000 0.903 489 L HN 0.329 nan 8.230 nan 0.000 0.435 490 M N -0.989 118.574 119.600 -0.062 0.000 2.236 490 M HA -0.076 4.403 4.480 -0.000 0.000 0.266 490 M C 2.536 178.797 176.300 -0.066 0.000 1.070 490 M CA 1.454 56.725 55.300 -0.048 0.000 1.137 490 M CB -0.408 32.179 32.600 -0.022 0.000 1.378 490 M HN 0.272 nan 8.290 nan 0.000 0.426 491 A N 0.547 123.319 122.820 -0.080 0.000 1.933 491 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 491 A C 2.260 179.782 177.584 -0.103 0.000 1.175 491 A CA 1.718 53.708 52.037 -0.078 0.000 0.628 491 A CB -0.520 18.445 19.000 -0.059 0.000 0.814 491 A HN 0.348 nan 8.150 nan 0.000 0.444 492 K N -0.679 119.617 120.400 -0.174 0.000 2.365 492 K HA 0.226 4.546 4.320 -0.000 0.000 0.199 492 K C 1.926 178.468 176.600 -0.097 0.000 1.045 492 K CA 0.804 56.995 56.287 -0.160 0.000 0.962 492 K CB -0.623 31.726 32.500 -0.253 0.000 0.759 492 K HN 0.694 nan 8.250 nan 0.000 0.469 493 A N -0.493 122.278 122.820 -0.081 0.000 2.251 493 A HA 0.475 4.795 4.320 -0.000 0.000 0.209 493 A C 1.687 179.247 177.584 -0.040 0.000 1.187 493 A CA 0.783 52.790 52.037 -0.051 0.000 0.823 493 A CB -0.404 18.572 19.000 -0.039 0.000 0.846 493 A HN 0.621 nan 8.150 nan 0.000 0.486 494 G N -1.255 107.518 108.800 -0.045 0.000 2.194 494 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.236 494 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.236 494 G C 0.163 175.041 174.900 -0.036 0.000 0.987 494 G CA 0.033 45.111 45.100 -0.036 0.000 0.635 494 G HN 0.388 nan 8.290 nan 0.000 0.520 495 L N 2.432 123.631 121.223 -0.040 0.000 2.456 495 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 495 L C 1.781 178.621 176.870 -0.049 0.000 1.189 495 L CA 0.397 55.212 54.840 -0.043 0.000 0.846 495 L CB 0.529 42.562 42.059 -0.044 0.000 1.111 495 L HN 0.465 nan 8.230 nan 0.000 0.475 496 T N -0.150 114.370 114.554 -0.056 0.000 2.802 496 T HA 0.159 4.509 4.350 -0.000 0.000 0.305 496 T C 1.423 176.066 174.700 -0.095 0.000 1.053 496 T CA -0.621 61.441 62.100 -0.063 0.000 1.058 496 T CB 0.698 69.529 68.868 -0.062 0.000 0.988 496 T HN 0.484 nan 8.240 nan 0.000 0.539 497 L N 0.383 121.553 121.223 -0.088 0.000 2.043 497 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 497 L C 3.228 179.920 176.870 -0.298 0.000 1.075 497 L CA 1.872 56.648 54.840 -0.107 0.000 0.752 497 L CB -0.737 41.298 42.059 -0.039 0.000 0.891 497 L HN 0.844 nan 8.230 nan 0.000 0.432 498 Q N -0.077 119.519 119.800 -0.341 0.000 2.050 498 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 498 Q C 2.271 177.921 176.000 -0.583 0.000 0.980 498 Q CA 1.761 57.181 55.803 -0.638 0.000 0.840 498 Q CB 0.020 28.610 28.738 -0.247 0.000 0.898 498 Q HN 0.574 nan 8.270 nan 0.000 0.424 499 Q N -0.352 119.289 119.800 -0.265 0.000 2.167 499 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 499 Q C 2.099 178.028 176.000 -0.119 0.000 0.970 499 Q CA 1.234 56.950 55.803 -0.145 0.000 0.855 499 Q CB 0.031 28.719 28.738 -0.084 0.000 0.911 499 Q HN 0.463 nan 8.270 nan 0.000 0.438 500 Q N -0.066 119.652 119.800 -0.137 0.000 2.020 500 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 500 Q C 2.174 178.176 176.000 0.004 0.000 0.982 500 Q CA 1.677 57.445 55.803 -0.058 0.000 0.838 500 Q CB -0.285 28.427 28.738 -0.044 0.000 0.899 500 Q HN 0.711 nan 8.270 nan 0.000 0.423 501 H N -0.344 118.732 119.070 0.010 0.000 2.421 501 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 501 H C 1.668 177.005 175.328 0.015 0.000 1.087 501 H CA 1.035 57.090 56.048 0.012 0.000 1.330 501 H CB -0.008 29.760 29.762 0.010 0.000 1.388 501 H HN 0.303 nan 8.280 nan 0.000 0.526 502 Q N 0.716 120.630 119.800 0.190 0.000 2.046 502 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 502 Q C 2.630 178.687 176.000 0.095 0.000 0.975 502 Q CA 1.141 57.044 55.803 0.166 0.000 0.836 502 Q CB -0.002 28.792 28.738 0.094 0.000 0.896 502 Q HN 0.434 nan 8.270 nan 0.000 0.428 503 R N 0.565 121.099 120.500 0.058 0.000 2.075 503 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 503 R C 2.253 178.591 176.300 0.063 0.000 1.126 503 R CA 0.920 57.051 56.100 0.052 0.000 0.963 503 R CB -0.284 30.033 30.300 0.028 0.000 0.858 503 R HN 0.199 nan 8.270 nan 0.000 0.435 504 L N 0.935 122.197 121.223 0.065 0.000 1.978 504 L HA -0.200 4.140 4.340 -0.000 0.000 0.218 504 L C 2.315 179.224 176.870 0.066 0.000 1.075 504 L CA 2.431 57.308 54.840 0.063 0.000 0.767 504 L CB -0.906 41.193 42.059 0.068 0.000 0.890 504 L HN 0.290 nan 8.230 nan 0.000 0.434 505 A N -1.258 121.607 122.820 0.075 0.000 1.883 505 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 505 A C 2.170 179.796 177.584 0.071 0.000 1.186 505 A CA 2.100 54.175 52.037 0.064 0.000 0.624 505 A CB -0.746 18.292 19.000 0.063 0.000 0.822 505 A HN 0.691 nan 8.150 nan 0.000 0.444 506 Q N -0.355 119.493 119.800 0.081 0.000 2.061 506 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 506 Q C 2.123 178.193 176.000 0.117 0.000 0.984 506 Q CA 1.794 57.652 55.803 0.093 0.000 0.846 506 Q CB -0.417 28.375 28.738 0.090 0.000 0.902 506 Q HN 0.707 nan 8.270 nan 0.000 0.421 507 L N 0.092 121.384 121.223 0.116 0.000 2.017 507 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 507 L C 2.321 179.268 176.870 0.129 0.000 1.073 507 L CA 1.017 55.944 54.840 0.144 0.000 0.745 507 L CB -0.537 41.580 42.059 0.095 0.000 0.894 507 L HN 0.269 nan 8.230 nan 0.000 0.432 508 L N -0.446 120.829 121.223 0.086 0.000 2.131 508 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 508 L C 2.504 179.412 176.870 0.064 0.000 1.092 508 L CA 1.059 55.938 54.840 0.065 0.000 0.759 508 L CB -0.449 41.635 42.059 0.042 0.000 0.903 508 L HN 0.304 nan 8.230 nan 0.000 0.435 509 L N -0.498 120.769 121.223 0.073 0.000 2.141 509 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 509 L C 2.430 179.366 176.870 0.110 0.000 1.094 509 L CA 1.059 55.937 54.840 0.063 0.000 0.763 509 L CB -0.334 41.770 42.059 0.075 0.000 0.908 509 L HN 0.233 nan 8.230 nan 0.000 0.437 510 I N -0.179 120.490 120.570 0.165 0.000 2.361 510 I HA -0.304 3.865 4.170 -0.000 0.000 0.251 510 I C 2.334 178.541 176.117 0.150 0.000 1.133 510 I CA 1.151 62.571 61.300 0.201 0.000 1.413 510 I CB -0.212 37.912 38.000 0.207 0.000 1.073 510 I HN 0.249 nan 8.210 nan 0.000 0.424 511 L N -0.392 120.897 121.223 0.110 0.000 2.127 511 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 511 L C 2.690 179.573 176.870 0.022 0.000 1.089 511 L CA 1.149 56.029 54.840 0.068 0.000 0.757 511 L CB -0.777 41.313 42.059 0.051 0.000 0.899 511 L HN 0.240 nan 8.230 nan 0.000 0.434 512 S N -1.011 114.670 115.700 -0.031 0.000 2.359 512 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 512 S C 2.003 176.513 174.600 -0.150 0.000 1.035 512 S CA 1.142 59.267 58.200 -0.125 0.000 1.018 512 S CB -0.249 62.812 63.200 -0.232 0.000 0.876 512 S HN 0.467 nan 8.310 nan 0.000 0.448 513 H N 0.550 119.633 119.070 0.022 0.000 2.423 513 H HA 0.064 4.620 4.556 -0.000 0.000 0.297 513 H C 2.171 177.528 175.328 0.047 0.000 1.075 513 H CA 1.408 57.476 56.048 0.035 0.000 1.342 513 H CB -0.373 29.384 29.762 -0.007 0.000 1.395 513 H HN 0.440 nan 8.280 nan 0.000 0.530 514 I N 0.452 121.093 120.570 0.118 0.000 2.252 514 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 514 I C 2.798 178.931 176.117 0.027 0.000 1.102 514 I CA 0.888 62.219 61.300 0.052 0.000 1.385 514 I CB -0.142 37.883 38.000 0.042 0.000 1.064 514 I HN 0.038 nan 8.210 nan 0.000 0.414 515 R N 0.677 121.194 120.500 0.028 0.000 2.096 515 R HA -0.281 4.058 4.340 -0.000 0.000 0.240 515 R C 2.397 178.720 176.300 0.038 0.000 1.139 515 R CA 2.045 58.154 56.100 0.013 0.000 0.952 515 R CB -0.814 29.493 30.300 0.012 0.000 0.854 515 R HN 0.420 nan 8.270 nan 0.000 0.436 516 H N -0.378 118.678 119.070 -0.023 0.000 2.293 516 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 516 H C 1.887 177.213 175.328 -0.003 0.000 1.082 516 H CA 2.570 58.614 56.048 -0.008 0.000 1.308 516 H CB -0.203 29.569 29.762 0.017 0.000 1.375 516 H HN 0.195 nan 8.280 nan 0.000 0.495 517 M N -0.841 118.737 119.600 -0.037 0.000 2.108 517 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 517 M C 2.650 178.877 176.300 -0.123 0.000 1.066 517 M CA 1.843 57.078 55.300 -0.107 0.000 1.107 517 M CB -0.370 32.209 32.600 -0.035 0.000 1.356 517 M HN 0.329 nan 8.290 nan 0.000 0.406 518 S N 0.750 116.386 115.700 -0.108 0.000 2.353 518 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 518 S C 1.674 176.195 174.600 -0.132 0.000 1.035 518 S CA 1.673 59.783 58.200 -0.149 0.000 1.025 518 S CB -0.332 62.764 63.200 -0.173 0.000 0.902 518 S HN 0.446 nan 8.310 nan 0.000 0.440 519 N N 1.594 120.227 118.700 -0.113 0.000 2.061 519 N HA -0.089 4.651 4.740 -0.000 0.000 0.193 519 N C 1.711 177.165 175.510 -0.093 0.000 1.030 519 N CA 1.260 54.257 53.050 -0.089 0.000 0.856 519 N CB -0.395 38.054 38.487 -0.062 0.000 1.023 519 N HN 0.430 nan 8.380 nan 0.000 0.424 520 K N 0.479 120.777 120.400 -0.171 0.000 2.057 520 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 520 K C 2.119 178.711 176.600 -0.013 0.000 1.049 520 K CA 0.983 57.192 56.287 -0.129 0.000 0.931 520 K CB -0.913 31.439 32.500 -0.246 0.000 0.714 520 K HN 0.268 nan 8.250 nan 0.000 0.440 521 G N 1.913 110.702 108.800 -0.018 0.000 2.446 521 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 521 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 521 G C 1.609 176.573 174.900 0.107 0.000 1.168 521 G CA 0.864 46.013 45.100 0.080 0.000 0.771 521 G HN 0.112 nan 8.290 nan 0.000 0.551 522 M N 0.542 120.160 119.600 0.030 0.000 2.082 522 M HA -0.098 4.381 4.480 -0.000 0.000 0.258 522 M C 2.396 178.775 176.300 0.132 0.000 1.069 522 M CA 1.495 56.838 55.300 0.071 0.000 1.102 522 M CB -1.180 31.437 32.600 0.029 0.000 1.336 522 M HN 0.386 nan 8.290 nan 0.000 0.404 523 E N -0.693 119.572 120.200 0.109 0.000 2.058 523 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 523 E C 2.074 178.806 176.600 0.221 0.000 0.997 523 E CA 1.340 57.832 56.400 0.152 0.000 0.801 523 E CB -0.486 29.275 29.700 0.101 0.000 0.746 523 E HN 0.618 nan 8.360 nan 0.000 0.450 524 H N 0.967 120.091 119.070 0.090 0.000 2.389 524 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 524 H C 2.112 177.497 175.328 0.096 0.000 1.081 524 H CA 1.060 57.156 56.048 0.080 0.000 1.345 524 H CB 0.064 29.858 29.762 0.053 0.000 1.393 524 H HN 0.118 nan 8.280 nan 0.000 0.520 525 L N -0.033 121.170 121.223 -0.034 0.000 2.044 525 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 525 L C 1.571 178.472 176.870 0.052 0.000 1.075 525 L CA 0.698 55.513 54.840 -0.042 0.000 0.747 525 L CB -0.559 41.558 42.059 0.096 0.000 0.903 525 L HN 0.229 nan 8.230 nan 0.000 0.435 535 P HA 0.096 nan 4.420 nan 0.000 0.261 535 P C 0.925 178.265 177.300 0.067 0.000 1.183 535 P CA -0.019 63.124 63.100 0.071 0.000 0.761 535 P CB 1.122 32.875 31.700 0.088 0.000 0.785 536 L N 4.435 125.688 121.223 0.050 0.000 2.051 536 L HA -0.268 4.072 4.340 -0.000 0.000 0.214 536 L C 2.280 179.151 176.870 0.001 0.000 1.076 536 L CA 1.860 56.686 54.840 -0.025 0.000 0.758 536 L CB -1.320 40.703 42.059 -0.060 0.000 0.890 536 L HN 0.385 nan 8.230 nan 0.000 0.433 537 Y N 0.772 121.061 120.300 -0.018 0.000 2.069 537 Y HA -0.393 4.157 4.550 -0.000 0.000 0.278 537 Y C 2.330 178.205 175.900 -0.041 0.000 1.175 537 Y CA 2.374 60.460 58.100 -0.023 0.000 1.134 537 Y CB -0.461 37.998 38.460 -0.003 0.000 0.965 537 Y HN 0.386 nan 8.280 nan 0.000 0.498 538 D N -0.130 120.370 120.400 0.167 0.000 2.123 538 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 538 D C 2.279 178.566 176.300 -0.023 0.000 0.992 538 D CA 1.719 55.766 54.000 0.078 0.000 0.833 538 D CB -0.547 40.296 40.800 0.073 0.000 0.954 538 D HN 0.400 nan 8.370 nan 0.000 0.455 539 L N -0.111 121.084 121.223 -0.047 0.000 2.072 539 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 539 L C 2.446 179.247 176.870 -0.114 0.000 1.079 539 L CA 0.533 55.326 54.840 -0.079 0.000 0.752 539 L CB -0.246 41.758 42.059 -0.092 0.000 0.906 539 L HN 0.029 nan 8.230 nan 0.000 0.436 540 L N -1.050 120.079 121.223 -0.157 0.000 2.046 540 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 540 L C 2.494 179.261 176.870 -0.170 0.000 1.077 540 L CA 0.629 55.368 54.840 -0.167 0.000 0.747 540 L CB -0.542 41.396 42.059 -0.201 0.000 0.896 540 L HN 0.226 nan 8.230 nan 0.000 0.432 541 L N 0.652 121.740 121.223 -0.225 0.000 1.970 541 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 541 L C 2.580 179.388 176.870 -0.104 0.000 1.071 541 L CA 2.219 56.944 54.840 -0.191 0.000 0.751 541 L CB -0.793 41.163 42.059 -0.172 0.000 0.889 541 L HN 0.321 nan 8.230 nan 0.000 0.432 542 E N -0.626 119.528 120.200 -0.078 0.000 2.097 542 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 542 E C 2.055 178.612 176.600 -0.072 0.000 1.000 542 E CA 2.196 58.560 56.400 -0.060 0.000 0.804 542 E CB -0.368 29.304 29.700 -0.046 0.000 0.740 542 E HN 0.576 nan 8.360 nan 0.000 0.454 543 M N -0.623 118.930 119.600 -0.079 0.000 2.200 543 M HA -0.019 4.461 4.480 -0.000 0.000 0.265 543 M C 2.146 178.406 176.300 -0.067 0.000 1.066 543 M CA 1.036 56.291 55.300 -0.076 0.000 1.127 543 M CB -0.045 32.509 32.600 -0.076 0.000 1.379 543 M HN 0.166 nan 8.290 nan 0.000 0.420 544 L N -0.642 120.543 121.223 -0.062 0.000 2.270 544 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 544 L C 0.678 177.519 176.870 -0.049 0.000 1.104 544 L CA 0.293 55.110 54.840 -0.038 0.000 0.804 544 L CB -0.145 41.896 42.059 -0.030 0.000 0.937 544 L HN 0.123 nan 8.230 nan 0.000 0.450 545 D N 1.403 121.765 120.400 -0.063 0.000 2.551 545 D HA 0.231 4.871 4.640 -0.000 0.000 0.223 545 D C 0.007 176.266 176.300 -0.067 0.000 1.144 545 D CA 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