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 1tue_1_A DATA FIRST_RESID 425 DATA SEQUENCE SGSNMSQWIR FRCSKIDEGG DWRPIVQFLR YQQIEFITFL GALKSFLKGT DATA SEQUENCE PKKNCLVFCG PANTGKSYFG MSFIHFIQGA VISFVNSTSH FWLEPLTDTK DATA SEQUENCE VAMLDDATTT CWTYFDTYMR NALDGNPISI DXXXXPLIQL KCPPILLTTN DATA SEQUENCE IHPAKDNRWP YLESRITVFE FPNAFPFDKN GNPVYEINDK NWKCFFERTW DATA SEQUENCE SRLDL 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 425 S HA 0.000 nan 4.470 nan 0.000 0.327 425 S C 0.000 174.496 174.600 -0.173 0.000 1.055 425 S CA 0.000 58.029 58.200 -0.286 0.000 1.107 425 S CB 0.000 62.902 63.200 -0.496 0.000 0.593 426 G N 1.477 110.179 108.800 -0.163 0.000 2.358 426 G HA2 -0.278 3.682 3.960 0.000 0.000 0.224 426 G HA3 -0.278 3.682 3.960 0.000 0.000 0.224 426 G C 0.381 175.236 174.900 -0.075 0.000 1.073 426 G CA 0.657 45.694 45.100 -0.105 0.000 0.635 426 G HN 1.955 nan 8.290 nan 0.000 0.509 427 S N 1.535 117.200 115.700 -0.059 0.000 2.579 427 S HA 0.464 4.935 4.470 0.000 0.000 0.275 427 S C 0.602 175.205 174.600 0.005 0.000 1.345 427 S CA 0.412 58.614 58.200 0.004 0.000 1.031 427 S CB 1.039 64.288 63.200 0.082 0.000 0.892 427 S HN 1.451 nan 8.310 nan 0.000 0.529 428 N N 1.263 119.985 118.700 0.037 0.000 2.317 428 N HA 0.143 4.883 4.740 0.000 0.000 0.245 428 N C 0.781 176.344 175.510 0.089 0.000 1.294 428 N CA -0.610 52.461 53.050 0.035 0.000 0.924 428 N CB -0.089 38.420 38.487 0.036 0.000 1.186 428 N HN 0.583 nan 8.380 nan 0.000 0.495 429 M N 0.141 119.778 119.600 0.062 0.000 2.117 429 M HA -0.088 4.393 4.480 0.000 0.000 0.262 429 M C 1.557 177.951 176.300 0.157 0.000 1.065 429 M CA 1.590 56.950 55.300 0.101 0.000 1.114 429 M CB -0.875 31.749 32.600 0.039 0.000 1.361 429 M HN 0.645 nan 8.290 nan 0.000 0.408 430 S N 0.044 115.819 115.700 0.125 0.000 2.359 430 S HA -0.217 4.253 4.470 0.000 0.000 0.224 430 S C 1.852 176.672 174.600 0.367 0.000 1.035 430 S CA 1.653 59.980 58.200 0.211 0.000 1.018 430 S CB -0.468 62.863 63.200 0.219 0.000 0.876 430 S HN 0.610 nan 8.310 nan 0.000 0.448 431 Q N -0.219 119.741 119.800 0.267 0.000 2.084 431 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 431 Q C 1.975 178.137 176.000 0.271 0.000 0.978 431 Q CA 1.322 57.268 55.803 0.239 0.000 0.844 431 Q CB -0.218 28.618 28.738 0.163 0.000 0.898 431 Q HN 0.704 nan 8.270 nan 0.000 0.426 432 W N 1.143 122.491 121.300 0.080 0.000 2.354 432 W HA -0.202 4.458 4.660 0.000 0.000 0.315 432 W C 1.632 178.189 176.519 0.062 0.000 1.206 432 W CA 1.270 58.647 57.345 0.053 0.000 1.290 432 W CB -0.170 29.269 29.460 -0.034 0.000 1.152 432 W HN 0.119 nan 8.180 nan 0.000 0.489 433 I N 0.430 121.042 120.570 0.070 0.000 2.179 433 I HA -0.317 3.853 4.170 0.000 0.000 0.242 433 I C 2.796 178.945 176.117 0.054 0.000 1.088 433 I CA 1.357 62.614 61.300 -0.072 0.000 1.357 433 I CB -0.793 37.233 38.000 0.043 0.000 1.051 433 I HN -0.080 nan 8.210 nan 0.000 0.409 434 R N 0.365 121.036 120.500 0.286 0.000 2.096 434 R HA -0.255 4.085 4.340 0.000 0.000 0.240 434 R C 2.409 178.696 176.300 -0.023 0.000 1.139 434 R CA 2.159 58.313 56.100 0.090 0.000 0.952 434 R CB -0.428 29.934 30.300 0.103 0.000 0.854 434 R HN 0.268 nan 8.270 nan 0.000 0.436 435 F N 1.379 121.219 119.950 -0.183 0.000 2.134 435 F HA -0.171 4.356 4.527 0.000 0.000 0.299 435 F C 2.299 177.847 175.800 -0.421 0.000 1.097 435 F CA 1.382 59.212 58.000 -0.283 0.000 1.264 435 F CB -0.070 38.746 39.000 -0.307 0.000 1.001 435 F HN -0.110 nan 8.300 nan 0.000 0.479 436 R N 0.035 120.109 120.500 -0.709 0.000 2.081 436 R HA -0.180 4.160 4.340 0.000 0.000 0.235 436 R C 2.369 178.358 176.300 -0.517 0.000 1.131 436 R CA 1.571 57.163 56.100 -0.847 0.000 0.960 436 R CB -1.767 27.859 30.300 -1.124 0.000 0.856 436 R HN 0.386 nan 8.270 nan 0.000 0.436 437 C N 0.192 119.332 119.300 -0.266 0.000 2.411 437 C HA -0.045 4.415 4.460 0.000 0.000 0.279 437 C C 2.883 177.790 174.990 -0.139 0.000 1.288 437 C CA 0.810 59.801 59.018 -0.044 0.000 1.764 437 C CB -0.923 26.862 27.740 0.074 0.000 1.974 437 C HN 0.464 nan 8.230 nan 0.000 0.498 438 S N 0.421 115.965 115.700 -0.261 0.000 2.383 438 S HA -0.143 4.327 4.470 0.000 0.000 0.229 438 S C 1.809 176.236 174.600 -0.289 0.000 1.030 438 S CA 1.285 59.323 58.200 -0.269 0.000 1.002 438 S CB -0.134 62.856 63.200 -0.351 0.000 0.829 438 S HN 0.633 nan 8.310 nan 0.000 0.467 439 K N 0.251 120.407 120.400 -0.407 0.000 2.404 439 K HA 0.273 4.593 4.320 0.000 0.000 0.194 439 K C 0.226 176.719 176.600 -0.178 0.000 1.023 439 K CA 0.182 56.266 56.287 -0.339 0.000 1.094 439 K CB 0.159 32.367 32.500 -0.487 0.000 0.841 439 K HN 0.383 nan 8.250 nan 0.000 0.523 440 I N 1.746 122.245 120.570 -0.118 0.000 2.460 440 I HA 0.084 4.254 4.170 0.000 0.000 0.298 440 I C 0.178 176.302 176.117 0.012 0.000 0.989 440 I CA -0.789 60.506 61.300 -0.007 0.000 1.173 440 I CB 1.324 39.380 38.000 0.093 0.000 1.338 440 I HN -0.136 nan 8.210 nan 0.000 0.456 441 D N 5.450 125.869 120.400 0.032 0.000 2.449 441 D HA 0.028 4.668 4.640 0.000 0.000 0.236 441 D C 0.246 176.573 176.300 0.045 0.000 1.149 441 D CA 0.162 54.181 54.000 0.031 0.000 0.878 441 D CB 0.768 41.591 40.800 0.039 0.000 1.198 441 D HN 0.332 nan 8.370 nan 0.000 0.446 442 E N -0.117 120.102 120.200 0.030 0.000 2.410 442 E HA 0.320 4.670 4.350 0.000 0.000 0.255 442 E C 1.176 177.802 176.600 0.042 0.000 1.194 442 E CA 0.045 56.465 56.400 0.033 0.000 0.955 442 E CB 0.594 30.304 29.700 0.017 0.000 0.988 442 E HN 0.685 nan 8.360 nan 0.000 0.461 443 G N 0.231 109.058 108.800 0.045 0.000 2.157 443 G HA2 -0.205 3.755 3.960 0.000 0.000 0.239 443 G HA3 -0.205 3.755 3.960 0.000 0.000 0.239 443 G C 0.675 175.612 174.900 0.061 0.000 0.982 443 G CA 0.186 45.314 45.100 0.046 0.000 0.650 443 G HN 0.736 nan 8.290 nan 0.000 0.527 444 G N -0.710 108.137 108.800 0.079 0.000 2.570 444 G HA2 0.472 4.432 3.960 0.000 0.000 0.276 444 G HA3 0.472 4.432 3.960 0.000 0.000 0.276 444 G C -0.509 174.454 174.900 0.105 0.000 1.346 444 G CA 0.669 45.826 45.100 0.095 0.000 1.034 444 G HN 0.586 nan 8.290 nan 0.000 0.512 445 D N -1.812 118.662 120.400 0.123 0.000 2.890 445 D HA 0.111 4.751 4.640 0.000 0.000 0.233 445 D C 0.803 177.232 176.300 0.215 0.000 1.306 445 D CA -0.867 53.230 54.000 0.161 0.000 0.929 445 D CB 0.717 41.582 40.800 0.109 0.000 1.512 445 D HN 0.394 nan 8.370 nan 0.000 0.568 446 W N 5.733 127.042 121.300 0.014 0.000 2.595 446 W HA 0.065 4.725 4.660 0.000 0.000 0.257 446 W C 0.830 177.344 176.519 -0.008 0.000 1.267 446 W CA 0.182 57.546 57.345 0.033 0.000 1.300 446 W CB -0.579 28.911 29.460 0.050 0.000 1.120 446 W HN 0.378 nan 8.180 nan 0.000 0.618 447 R N 1.050 121.457 120.500 -0.154 0.000 2.091 447 R HA -0.137 4.203 4.340 0.000 0.000 0.238 447 R C -0.121 175.993 176.300 -0.310 0.000 1.136 447 R CA 2.175 58.045 56.100 -0.384 0.000 0.959 447 R CB -1.935 28.275 30.300 -0.149 0.000 0.856 447 R HN 0.157 nan 8.270 nan 0.000 0.437 448 P HA -0.140 nan 4.420 nan 0.000 0.218 448 P C 1.221 178.361 177.300 -0.267 0.000 1.148 448 P CA 1.284 64.312 63.100 -0.119 0.000 0.822 448 P CB -0.074 31.637 31.700 0.019 0.000 0.784 449 I N -1.264 119.150 120.570 -0.260 0.000 2.163 449 I HA -0.196 3.974 4.170 0.000 0.000 0.240 449 I C 2.197 178.124 176.117 -0.317 0.000 1.081 449 I CA 1.324 62.465 61.300 -0.265 0.000 1.353 449 I CB -0.776 36.981 38.000 -0.405 0.000 1.054 449 I HN -0.182 nan 8.210 nan 0.000 0.407 450 V N 0.414 120.070 119.914 -0.430 0.000 2.343 450 V HA -0.300 3.820 4.120 0.000 0.000 0.247 450 V C 2.383 178.192 176.094 -0.475 0.000 1.051 450 V CA 1.828 63.828 62.300 -0.499 0.000 1.036 450 V CB -0.842 30.430 31.823 -0.919 0.000 0.654 450 V HN 0.468 nan 8.190 nan 0.000 0.451 451 Q N -1.061 118.429 119.800 -0.517 0.000 2.124 451 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 451 Q C 2.137 177.681 176.000 -0.759 0.000 0.977 451 Q CA 1.896 57.366 55.803 -0.554 0.000 0.850 451 Q CB -0.285 28.158 28.738 -0.492 0.000 0.901 451 Q HN 0.650 nan 8.270 nan 0.000 0.429 452 F N 1.137 120.447 119.950 -1.067 0.000 2.134 452 F HA -0.154 4.373 4.527 0.000 0.000 0.299 452 F C 1.646 177.093 175.800 -0.588 0.000 1.097 452 F CA 1.143 58.600 58.000 -0.904 0.000 1.264 452 F CB -0.176 38.412 39.000 -0.686 0.000 1.001 452 F HN -0.037 nan 8.300 nan 0.000 0.479 453 L N 0.056 120.834 121.223 -0.742 0.000 2.012 453 L HA -0.243 4.097 4.340 0.000 0.000 0.210 453 L C 2.679 179.181 176.870 -0.613 0.000 1.073 453 L CA 1.717 56.061 54.840 -0.826 0.000 0.748 453 L CB -0.695 40.944 42.059 -0.701 0.000 0.891 453 L HN 0.043 nan 8.230 nan 0.000 0.431 454 R N -1.193 119.050 120.500 -0.430 0.000 2.115 454 R HA -0.196 4.145 4.340 0.000 0.000 0.230 454 R C 2.300 178.431 176.300 -0.281 0.000 1.111 454 R CA 1.450 57.370 56.100 -0.300 0.000 0.976 454 R CB -0.613 29.554 30.300 -0.221 0.000 0.870 454 R HN 0.310 nan 8.270 nan 0.000 0.445 455 Y N 2.103 122.157 120.300 -0.410 0.000 2.207 455 Y HA -0.209 4.342 4.550 0.000 0.000 0.287 455 Y C 1.776 177.451 175.900 -0.376 0.000 1.156 455 Y CA 1.515 59.426 58.100 -0.315 0.000 1.182 455 Y CB 0.070 38.399 38.460 -0.218 0.000 0.979 455 Y HN -0.048 nan 8.280 nan 0.000 0.521 456 Q N 0.612 120.040 119.800 -0.619 0.000 2.373 456 Q HA -0.026 4.314 4.340 0.000 0.000 0.206 456 Q C 0.020 175.689 176.000 -0.553 0.000 0.942 456 Q CA 0.456 55.837 55.803 -0.704 0.000 0.953 456 Q CB 0.084 28.202 28.738 -1.033 0.000 1.022 456 Q HN 0.600 nan 8.270 nan 0.000 0.502 457 Q N -0.622 118.917 119.800 -0.435 0.000 2.494 457 Q HA -0.204 4.136 4.340 0.000 0.000 0.272 457 Q C -0.467 175.385 176.000 -0.247 0.000 1.145 457 Q CA 0.768 56.395 55.803 -0.292 0.000 0.943 457 Q CB -2.216 26.379 28.738 -0.238 0.000 1.338 457 Q HN 0.461 nan 8.270 nan 0.000 0.492 458 I N 1.134 121.517 120.570 -0.311 0.000 2.359 458 I HA 0.162 4.332 4.170 0.000 0.000 0.294 458 I C 0.889 176.933 176.117 -0.121 0.000 0.987 458 I CA -0.601 60.573 61.300 -0.210 0.000 1.225 458 I CB 1.313 39.072 38.000 -0.401 0.000 1.366 458 I HN -0.174 nan 8.210 nan 0.000 0.466 459 E N 4.890 125.092 120.200 0.004 0.000 2.290 459 E HA -0.003 4.347 4.350 0.000 0.000 0.277 459 E C 0.521 177.181 176.600 0.100 0.000 1.035 459 E CA -0.034 56.396 56.400 0.050 0.000 0.873 459 E CB 0.751 30.494 29.700 0.071 0.000 1.029 459 E HN 0.484 nan 8.360 nan 0.000 0.419 460 F N 4.732 124.669 119.950 -0.021 0.000 2.063 460 F HA -0.301 4.226 4.527 0.000 0.000 0.298 460 F C 1.632 177.515 175.800 0.138 0.000 1.109 460 F CA 1.594 59.613 58.000 0.030 0.000 1.212 460 F CB 0.027 39.013 39.000 -0.024 0.000 0.973 460 F HN 0.437 nan 8.300 nan 0.000 0.480 461 I N 0.194 120.729 120.570 -0.058 0.000 2.226 461 I HA -0.263 3.907 4.170 0.000 0.000 0.245 461 I C 2.326 178.392 176.117 -0.085 0.000 1.100 461 I CA 1.804 63.012 61.300 -0.153 0.000 1.374 461 I CB -1.973 36.049 38.000 0.038 0.000 1.057 461 I HN 0.228 nan 8.210 nan 0.000 0.413 462 T N 1.349 115.926 114.554 0.038 0.000 2.684 462 T HA -0.232 4.118 4.350 0.000 0.000 0.267 462 T C 1.793 176.613 174.700 0.200 0.000 1.036 462 T CA 1.568 63.748 62.100 0.134 0.000 1.148 462 T CB -0.615 68.379 68.868 0.210 0.000 0.863 462 T HN 0.260 nan 8.240 nan 0.000 0.436 463 F N 1.434 121.371 119.950 -0.022 0.000 2.095 463 F HA -0.071 4.456 4.527 0.000 0.000 0.298 463 F C 2.009 177.733 175.800 -0.127 0.000 1.104 463 F CA 0.890 58.753 58.000 -0.228 0.000 1.232 463 F CB -0.478 38.263 39.000 -0.432 0.000 0.987 463 F HN 0.024 nan 8.300 nan 0.000 0.475 464 L N 0.580 121.702 121.223 -0.169 0.000 2.046 464 L HA 0.022 4.362 4.340 0.000 0.000 0.208 464 L C 2.529 179.310 176.870 -0.148 0.000 1.077 464 L CA 2.108 56.827 54.840 -0.202 0.000 0.747 464 L CB -1.487 40.321 42.059 -0.418 0.000 0.896 464 L HN 0.225 nan 8.230 nan 0.000 0.432 465 G N -1.143 107.597 108.800 -0.100 0.000 2.440 465 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 465 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 465 G C 1.606 176.496 174.900 -0.018 0.000 1.154 465 G CA 0.815 45.895 45.100 -0.034 0.000 0.767 465 G HN 0.607 nan 8.290 nan 0.000 0.552 466 A N 0.280 123.092 122.820 -0.014 0.000 1.902 466 A HA 0.085 4.405 4.320 0.000 0.000 0.217 466 A C 2.349 179.899 177.584 -0.056 0.000 1.181 466 A CA 1.655 53.709 52.037 0.028 0.000 0.623 466 A CB -0.404 18.738 19.000 0.238 0.000 0.818 466 A HN 0.447 nan 8.150 nan 0.000 0.443 467 L N 0.021 121.090 121.223 -0.257 0.000 2.093 467 L HA -0.089 4.251 4.340 0.000 0.000 0.208 467 L C 2.269 179.180 176.870 0.068 0.000 1.085 467 L CA 2.530 57.262 54.840 -0.181 0.000 0.755 467 L CB -0.507 41.337 42.059 -0.358 0.000 0.904 467 L HN 0.484 nan 8.230 nan 0.000 0.435 468 K N -0.969 119.449 120.400 0.030 0.000 2.009 468 K HA -0.163 4.157 4.320 0.000 0.000 0.210 468 K C 2.027 178.670 176.600 0.071 0.000 1.049 468 K CA 1.874 58.194 56.287 0.056 0.000 0.929 468 K CB -0.208 32.304 32.500 0.021 0.000 0.714 468 K HN 0.367 nan 8.250 nan 0.000 0.440 469 S N 0.511 116.254 115.700 0.071 0.000 2.382 469 S HA -0.138 4.332 4.470 0.000 0.000 0.228 469 S C 1.534 176.202 174.600 0.114 0.000 1.027 469 S CA 1.267 59.512 58.200 0.076 0.000 0.991 469 S CB -0.474 62.769 63.200 0.072 0.000 0.823 469 S HN 0.399 nan 8.310 nan 0.000 0.469 470 F N 2.441 122.388 119.950 -0.005 0.000 2.069 470 F HA -0.088 4.440 4.527 0.000 0.000 0.298 470 F C 1.782 177.601 175.800 0.031 0.000 1.113 470 F CA 1.365 59.367 58.000 0.003 0.000 1.214 470 F CB -0.433 38.546 39.000 -0.035 0.000 0.978 470 F HN 0.088 nan 8.300 nan 0.000 0.474 471 L N -0.130 121.124 121.223 0.052 0.000 2.201 471 L HA -0.163 4.177 4.340 0.000 0.000 0.212 471 L C 2.229 179.066 176.870 -0.056 0.000 1.105 471 L CA 1.119 55.953 54.840 -0.010 0.000 0.775 471 L CB -0.627 41.540 42.059 0.181 0.000 0.913 471 L HN 0.087 nan 8.230 nan 0.000 0.440 472 K N 0.229 120.611 120.400 -0.029 0.000 2.365 472 K HA 0.035 4.355 4.320 0.000 0.000 0.199 472 K C 1.192 177.753 176.600 -0.065 0.000 1.045 472 K CA 0.644 56.910 56.287 -0.035 0.000 0.962 472 K CB -0.014 32.481 32.500 -0.009 0.000 0.759 472 K HN 0.391 nan 8.250 nan 0.000 0.469 473 G N 2.303 111.040 108.800 -0.105 0.000 2.198 473 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 473 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 473 G C -0.033 174.840 174.900 -0.045 0.000 1.042 473 G CA 0.227 45.262 45.100 -0.108 0.000 0.791 473 G HN 0.224 nan 8.290 nan 0.000 0.502 474 T N 2.213 116.758 114.554 -0.015 0.000 2.867 474 T HA 0.367 4.717 4.350 0.000 0.000 0.297 474 T C -1.698 173.013 174.700 0.018 0.000 0.989 474 T CA -0.098 62.006 62.100 0.006 0.000 1.159 474 T CB 0.916 69.796 68.868 0.021 0.000 0.928 474 T HN 0.160 nan 8.240 nan 0.000 0.538 475 P HA -0.054 nan 4.420 nan 0.000 0.259 475 P C 0.527 177.844 177.300 0.029 0.000 1.163 475 P CA 0.491 63.605 63.100 0.023 0.000 0.760 475 P CB 0.183 31.892 31.700 0.015 0.000 0.762 476 K N 1.073 121.499 120.400 0.043 0.000 3.547 476 K HA -0.195 4.125 4.320 0.000 0.000 0.309 476 K C 0.407 177.040 176.600 0.055 0.000 1.324 476 K CA 1.101 57.412 56.287 0.039 0.000 0.988 476 K CB -1.125 31.378 32.500 0.005 0.000 1.261 476 K HN 0.498 nan 8.250 nan 0.000 0.444 477 K N 0.289 120.732 120.400 0.072 0.000 2.536 477 K HA 0.137 4.458 4.320 0.000 0.000 0.203 477 K C 0.615 177.317 176.600 0.171 0.000 1.063 477 K CA -0.043 56.308 56.287 0.106 0.000 1.063 477 K CB 0.486 33.036 32.500 0.085 0.000 0.843 477 K HN 0.127 nan 8.250 nan 0.000 0.521 478 N N 0.269 119.056 118.700 0.145 0.000 2.422 478 N HA -0.023 4.717 4.740 0.000 0.000 0.181 478 N C -0.529 175.149 175.510 0.281 0.000 1.080 478 N CA 0.337 53.462 53.050 0.125 0.000 0.893 478 N CB 0.371 38.890 38.487 0.054 0.000 0.973 478 N HN 0.039 nan 8.380 nan 0.000 0.456 479 C N 0.936 120.425 119.300 0.315 0.000 2.319 479 C HA 0.500 4.960 4.460 0.000 0.000 0.323 479 C C -0.220 174.894 174.990 0.208 0.000 1.277 479 C CA -1.345 57.873 59.018 0.332 0.000 1.517 479 C CB 0.062 27.969 27.740 0.278 0.000 2.206 479 C HN 0.253 nan 8.230 nan 0.000 0.486 480 L N 3.484 124.730 121.223 0.040 0.000 2.309 480 L HA 0.765 5.105 4.340 0.000 0.000 0.282 480 L C -0.748 176.015 176.870 -0.179 0.000 1.036 480 L CA -0.311 54.402 54.840 -0.211 0.000 0.806 480 L CB 1.643 43.223 42.059 -0.797 0.000 1.220 480 L HN 0.433 nan 8.230 nan 0.000 0.429 481 V N 3.287 123.194 119.914 -0.012 0.000 2.531 481 V HA 0.421 4.541 4.120 0.000 0.000 0.301 481 V C -0.796 175.518 176.094 0.367 0.000 1.034 481 V CA -0.624 61.711 62.300 0.057 0.000 0.865 481 V CB 1.780 33.631 31.823 0.045 0.000 0.995 481 V HN 0.339 nan 8.190 nan 0.000 0.424 482 F N 3.092 123.150 119.950 0.179 0.000 2.388 482 F HA 0.548 5.075 4.527 0.000 0.000 0.358 482 F C 0.277 176.142 175.800 0.107 0.000 1.122 482 F CA -1.357 56.772 58.000 0.214 0.000 1.056 482 F CB 1.301 40.277 39.000 -0.041 0.000 1.155 482 F HN 0.510 nan 8.300 nan 0.000 0.461 483 C N 3.129 122.666 119.300 0.395 0.000 2.345 483 C HA 0.960 5.420 4.460 0.000 0.000 0.323 483 C C 0.052 175.212 174.990 0.284 0.000 1.276 483 C CA 0.208 59.374 59.018 0.247 0.000 1.543 483 C CB 0.031 27.836 27.740 0.109 0.000 2.211 483 C HN 1.092 nan 8.230 nan 0.000 0.493 484 G N 5.902 114.827 108.800 0.208 0.000 2.321 484 G HA2 0.387 4.348 3.960 0.000 0.000 0.298 484 G HA3 0.387 4.348 3.960 0.000 0.000 0.298 484 G C -3.559 171.435 174.900 0.156 0.000 1.385 484 G CA -0.718 44.504 45.100 0.203 0.000 0.856 484 G HN 0.454 nan 8.290 nan 0.000 0.584 485 P HA 0.321 nan 4.420 nan 0.000 0.268 485 P C 1.091 178.468 177.300 0.128 0.000 1.208 485 P CA 0.747 63.925 63.100 0.129 0.000 0.777 485 P CB 0.899 32.676 31.700 0.127 0.000 0.875 486 A N 3.389 126.273 122.820 0.106 0.000 1.986 486 A HA -0.243 4.077 4.320 0.000 0.000 0.220 486 A C 1.714 179.370 177.584 0.119 0.000 1.171 486 A CA 2.110 54.206 52.037 0.097 0.000 0.640 486 A CB -1.390 17.656 19.000 0.076 0.000 0.811 486 A HN 0.727 nan 8.150 nan 0.000 0.451 487 N N 0.486 119.270 118.700 0.141 0.000 2.550 487 N HA -0.112 4.628 4.740 0.000 0.000 0.186 487 N C 1.207 176.872 175.510 0.258 0.000 1.110 487 N CA 1.862 55.021 53.050 0.181 0.000 0.912 487 N CB -1.398 37.193 38.487 0.174 0.000 0.968 487 N HN 0.504 nan 8.380 nan 0.000 0.448 488 T N -4.278 110.434 114.554 0.263 0.000 3.035 488 T HA 0.176 4.526 4.350 0.000 0.000 0.268 488 T C 1.550 176.556 174.700 0.509 0.000 1.109 488 T CA 0.773 63.104 62.100 0.384 0.000 1.119 488 T CB -0.789 68.291 68.868 0.353 0.000 0.900 488 T HN 0.408 nan 8.240 nan 0.000 0.503 489 G N 2.425 111.394 108.800 0.282 0.000 2.143 489 G HA2 -0.382 3.578 3.960 0.000 0.000 0.248 489 G HA3 -0.382 3.578 3.960 0.000 0.000 0.248 489 G C 0.742 175.801 174.900 0.265 0.000 0.991 489 G CA 0.743 45.922 45.100 0.131 0.000 0.689 489 G HN 0.820 nan 8.290 nan 0.000 0.522 490 K N -0.247 120.237 120.400 0.140 0.000 2.113 490 K HA -0.016 4.304 4.320 0.000 0.000 0.208 490 K C 2.310 179.010 176.600 0.166 0.000 1.047 490 K CA 2.074 58.285 56.287 -0.126 0.000 0.928 490 K CB -0.400 31.840 32.500 -0.433 0.000 0.716 490 K HN 0.251 nan 8.250 nan 0.000 0.446 491 S N 0.124 115.912 115.700 0.148 0.000 2.395 491 S HA -0.092 4.378 4.470 0.000 0.000 0.225 491 S C 1.656 176.367 174.600 0.184 0.000 1.027 491 S CA 0.645 58.937 58.200 0.153 0.000 0.965 491 S CB -0.420 62.840 63.200 0.101 0.000 0.812 491 S HN 0.461 nan 8.310 nan 0.000 0.482 492 Y N 1.512 121.835 120.300 0.038 0.000 2.181 492 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 492 Y C 1.955 177.945 175.900 0.150 0.000 1.146 492 Y CA 1.437 59.538 58.100 0.002 0.000 1.164 492 Y CB -0.565 37.757 38.460 -0.231 0.000 0.982 492 Y HN 0.258 nan 8.280 nan 0.000 0.515 493 F N 0.675 120.641 119.950 0.025 0.000 2.075 493 F HA 0.005 4.532 4.527 0.000 0.000 0.297 493 F C 2.407 178.396 175.800 0.315 0.000 1.113 493 F CA 1.958 60.029 58.000 0.118 0.000 1.218 493 F CB -1.015 38.191 39.000 0.345 0.000 0.984 493 F HN 0.064 nan 8.300 nan 0.000 0.472 494 G N 0.180 109.186 108.800 0.344 0.000 2.446 494 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 494 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 494 G C 1.585 176.561 174.900 0.127 0.000 1.168 494 G CA 1.067 46.313 45.100 0.244 0.000 0.771 494 G HN 0.384 nan 8.290 nan 0.000 0.551 495 M N 2.144 121.804 119.600 0.101 0.000 2.213 495 M HA -0.047 4.433 4.480 0.000 0.000 0.263 495 M C 2.762 179.106 176.300 0.073 0.000 1.062 495 M CA 1.727 57.076 55.300 0.081 0.000 1.105 495 M CB -0.312 32.332 32.600 0.073 0.000 1.385 495 M HN 0.350 nan 8.290 nan 0.000 0.417 496 S N -0.675 115.036 115.700 0.019 0.000 2.382 496 S HA -0.180 4.290 4.470 0.000 0.000 0.228 496 S C 1.959 176.645 174.600 0.144 0.000 1.027 496 S CA 1.186 59.448 58.200 0.104 0.000 0.991 496 S CB -1.316 61.929 63.200 0.075 0.000 0.823 496 S HN 0.562 nan 8.310 nan 0.000 0.469 497 F N 2.545 122.374 119.950 -0.202 0.000 2.146 497 F HA 0.055 4.582 4.527 0.000 0.000 0.298 497 F C 2.012 177.698 175.800 -0.189 0.000 1.096 497 F CA 1.007 58.625 58.000 -0.636 0.000 1.275 497 F CB -0.270 38.307 39.000 -0.705 0.000 1.008 497 F HN 0.096 nan 8.300 nan 0.000 0.480 498 I N 0.179 120.732 120.570 -0.027 0.000 2.226 498 I HA -0.322 3.848 4.170 0.000 0.000 0.245 498 I C 2.596 178.681 176.117 -0.054 0.000 1.100 498 I CA 1.720 62.999 61.300 -0.034 0.000 1.374 498 I CB -1.695 36.349 38.000 0.073 0.000 1.057 498 I HN 0.349 nan 8.210 nan 0.000 0.413 499 H N 0.387 119.428 119.070 -0.048 0.000 2.326 499 H HA -0.242 4.314 4.556 0.000 0.000 0.301 499 H C 2.309 177.617 175.328 -0.034 0.000 1.081 499 H CA 1.940 57.981 56.048 -0.011 0.000 1.334 499 H CB -0.336 29.451 29.762 0.042 0.000 1.385 499 H HN 0.233 nan 8.280 nan 0.000 0.504 500 F N 1.252 121.144 119.950 -0.097 0.000 2.065 500 F HA -0.210 4.317 4.527 0.000 0.000 0.298 500 F C 2.503 178.112 175.800 -0.318 0.000 1.112 500 F CA 1.767 59.653 58.000 -0.190 0.000 1.212 500 F CB -0.732 38.111 39.000 -0.262 0.000 0.975 500 F HN 0.151 nan 8.300 nan 0.000 0.476 501 I N 0.508 120.708 120.570 -0.617 0.000 3.564 501 I HA -0.063 4.107 4.170 0.000 0.000 0.294 501 I C 0.438 176.511 176.117 -0.073 0.000 1.289 501 I CA 0.572 61.553 61.300 -0.532 0.000 1.325 501 I CB -0.551 37.141 38.000 -0.514 0.000 1.039 501 I HN 0.332 nan 8.210 nan 0.000 0.474 502 Q N 0.698 120.403 119.800 -0.157 0.000 2.452 502 Q HA -0.175 4.165 4.340 0.000 0.000 0.318 502 Q C 0.476 176.467 176.000 -0.014 0.000 1.386 502 Q CA 0.265 56.041 55.803 -0.044 0.000 0.872 502 Q CB -2.240 26.558 28.738 0.101 0.000 1.151 502 Q HN 0.667 nan 8.270 nan 0.000 0.417 503 G N -0.223 108.543 108.800 -0.056 0.000 2.563 503 G HA2 0.699 4.659 3.960 0.000 0.000 0.283 503 G HA3 0.699 4.659 3.960 0.000 0.000 0.283 503 G C -0.393 174.491 174.900 -0.027 0.000 1.309 503 G CA 0.031 45.102 45.100 -0.048 0.000 1.022 503 G HN 0.446 nan 8.290 nan 0.000 0.501 504 A N -1.248 121.560 122.820 -0.019 0.000 2.340 504 A HA 0.666 4.986 4.320 0.000 0.000 0.331 504 A C -0.578 177.022 177.584 0.026 0.000 1.140 504 A CA -0.477 51.557 52.037 -0.006 0.000 0.801 504 A CB 1.781 20.763 19.000 -0.030 0.000 1.234 504 A HN 0.796 nan 8.150 nan 0.000 0.469 505 V N 3.378 123.314 119.914 0.037 0.000 2.439 505 V HA 0.408 4.528 4.120 0.000 0.000 0.282 505 V C 0.139 176.275 176.094 0.070 0.000 1.039 505 V CA -0.212 62.123 62.300 0.058 0.000 0.913 505 V CB 0.907 32.765 31.823 0.057 0.000 0.983 505 V HN 0.739 nan 8.190 nan 0.000 0.460 506 I N 1.447 122.085 120.570 0.114 0.000 2.525 506 I HA 0.744 4.914 4.170 0.000 0.000 0.301 506 I C -0.060 176.195 176.117 0.230 0.000 0.992 506 I CA -0.330 61.081 61.300 0.185 0.000 1.162 506 I CB 2.025 40.162 38.000 0.228 0.000 1.332 506 I HN 0.506 nan 8.210 nan 0.000 0.458 507 S N 4.693 120.529 115.700 0.227 0.000 2.474 507 S HA 0.444 4.914 4.470 0.000 0.000 0.321 507 S C -0.708 173.829 174.600 -0.105 0.000 1.080 507 S CA -0.560 57.686 58.200 0.077 0.000 1.106 507 S CB 0.435 63.646 63.200 0.017 0.000 0.984 507 S HN 0.479 nan 8.310 nan 0.000 0.464 508 F N 6.219 125.857 119.950 -0.519 0.000 2.538 508 F HA 0.464 4.991 4.527 0.000 0.000 0.371 508 F C -0.516 174.707 175.800 -0.962 0.000 1.087 508 F CA 0.088 57.337 58.000 -1.252 0.000 1.250 508 F CB 0.510 38.966 39.000 -0.907 0.000 1.110 508 F HN 0.281 nan 8.300 nan 0.000 0.570 509 V N 7.004 125.630 119.914 -2.148 0.000 2.483 509 V HA 0.173 4.293 4.120 0.000 0.000 0.297 509 V C -0.101 174.873 176.094 -1.867 0.000 1.027 509 V CA -1.298 60.135 62.300 -1.446 0.000 0.855 509 V CB 1.503 32.950 31.823 -0.627 0.000 0.995 509 V HN 0.790 nan 8.190 nan 0.000 0.424 510 N N 3.567 121.457 118.700 -1.350 0.000 2.438 510 N HA 0.202 4.942 4.740 0.000 0.000 0.267 510 N C -0.120 175.207 175.510 -0.304 0.000 1.222 510 N CA 0.333 52.974 53.050 -0.682 0.000 0.930 510 N CB 0.535 38.941 38.487 -0.136 0.000 1.083 510 N HN 0.921 nan 8.380 nan 0.000 0.476 511 S N 1.135 116.744 115.700 -0.152 0.000 2.672 511 S HA 0.281 4.751 4.470 0.000 0.000 0.271 511 S C 0.298 174.916 174.600 0.031 0.000 1.171 511 S CA -0.670 57.531 58.200 0.001 0.000 0.817 511 S CB 1.317 64.600 63.200 0.138 0.000 1.150 511 S HN 0.498 nan 8.310 nan 0.000 0.478 512 T N -2.223 112.252 114.554 -0.131 0.000 3.129 512 T HA 0.419 4.769 4.350 0.000 0.000 0.267 512 T C 0.460 174.852 174.700 -0.514 0.000 1.018 512 T CA 0.332 62.093 62.100 -0.566 0.000 0.903 512 T CB -0.134 68.548 68.868 -0.310 0.000 1.067 512 T HN 0.787 nan 8.240 nan 0.000 0.549 513 S N -0.080 115.530 115.700 -0.149 0.000 2.621 513 S HA 0.421 4.891 4.470 0.000 0.000 0.302 513 S C 0.188 174.819 174.600 0.053 0.000 1.093 513 S CA -0.702 57.485 58.200 -0.021 0.000 1.017 513 S CB 0.943 64.242 63.200 0.165 0.000 1.077 513 S HN 0.378 nan 8.310 nan 0.000 0.517 514 H N 2.963 122.129 119.070 0.159 0.000 2.549 514 H HA 0.145 4.701 4.556 0.000 0.000 0.279 514 H C 1.227 176.437 175.328 -0.197 0.000 1.018 514 H CA 0.296 56.312 56.048 -0.054 0.000 1.175 514 H CB -0.254 29.449 29.762 -0.098 0.000 1.485 514 H HN 0.776 nan 8.280 nan 0.000 0.543 515 F N 0.500 120.464 119.950 0.024 0.000 2.192 515 F HA -0.214 4.313 4.527 0.000 0.000 0.301 515 F C 2.167 177.970 175.800 0.005 0.000 1.079 515 F CA 0.665 58.672 58.000 0.011 0.000 1.303 515 F CB -0.861 38.159 39.000 0.034 0.000 1.024 515 F HN 0.130 nan 8.300 nan 0.000 0.494 516 W N 1.413 121.936 121.300 -1.295 0.000 2.961 516 W HA 0.128 4.788 4.660 0.000 0.000 0.240 516 W C 0.689 176.973 176.519 -0.391 0.000 1.305 516 W CA 0.082 56.850 57.345 -0.962 0.000 1.465 516 W CB -1.244 27.559 29.460 -1.096 0.000 1.135 516 W HN 0.195 nan 8.180 nan 0.000 0.688 517 L N 1.072 121.811 121.223 -0.807 0.000 2.612 517 L HA 0.009 4.349 4.340 0.000 0.000 0.230 517 L C 2.479 179.162 176.870 -0.312 0.000 1.140 517 L CA 0.245 54.691 54.840 -0.657 0.000 0.896 517 L CB -0.413 41.240 42.059 -0.677 0.000 1.065 517 L HN -0.116 nan 8.230 nan 0.000 0.447 518 E N 1.102 121.178 120.200 -0.206 0.000 2.070 518 E HA -0.218 4.132 4.350 0.000 0.000 0.197 518 E C -0.388 176.154 176.600 -0.095 0.000 1.004 518 E CA 1.650 57.983 56.400 -0.110 0.000 0.805 518 E CB -1.093 28.580 29.700 -0.045 0.000 0.744 518 E HN 0.405 nan 8.360 nan 0.000 0.451 519 P HA -0.139 nan 4.420 nan 0.000 0.221 519 P C 1.239 178.492 177.300 -0.078 0.000 1.145 519 P CA 1.021 64.087 63.100 -0.057 0.000 0.795 519 P CB -0.136 31.549 31.700 -0.024 0.000 0.775 520 L N -4.904 116.254 121.223 -0.108 0.000 2.592 520 L HA 0.260 4.600 4.340 0.000 0.000 0.227 520 L C 1.534 178.327 176.870 -0.129 0.000 1.127 520 L CA 1.053 55.825 54.840 -0.114 0.000 0.884 520 L CB -2.140 39.851 42.059 -0.113 0.000 1.065 520 L HN -0.261 nan 8.230 nan 0.000 0.457 521 T N 1.401 115.879 114.554 -0.126 0.000 2.699 521 T HA -0.180 4.170 4.350 0.000 0.000 0.268 521 T C 0.913 175.538 174.700 -0.126 0.000 1.036 521 T CA 2.084 64.111 62.100 -0.122 0.000 1.147 521 T CB -0.460 68.347 68.868 -0.102 0.000 0.862 521 T HN 0.736 nan 8.240 nan 0.000 0.446 522 D N 0.362 120.684 120.400 -0.129 0.000 2.696 522 D HA 0.209 4.849 4.640 0.000 0.000 0.269 522 D C 0.040 176.223 176.300 -0.194 0.000 1.319 522 D CA -0.280 53.629 54.000 -0.151 0.000 0.826 522 D CB -0.082 40.642 40.800 -0.126 0.000 1.086 522 D HN 0.174 nan 8.370 nan 0.000 0.481 523 T N -0.751 113.686 114.554 -0.195 0.000 2.942 523 T HA 0.261 4.611 4.350 0.000 0.000 0.289 523 T C 0.913 175.444 174.700 -0.282 0.000 1.044 523 T CA -0.560 61.401 62.100 -0.233 0.000 1.023 523 T CB 1.812 70.588 68.868 -0.154 0.000 1.123 523 T HN -0.256 nan 8.240 nan 0.000 0.512 524 K N 0.895 121.079 120.400 -0.361 0.000 2.137 524 K HA 0.213 4.533 4.320 0.000 0.000 0.202 524 K C 0.091 176.572 176.600 -0.198 0.000 1.052 524 K CA 0.776 56.849 56.287 -0.356 0.000 0.961 524 K CB 0.262 32.436 32.500 -0.542 0.000 0.741 524 K HN 0.423 nan 8.250 nan 0.000 0.452 525 V N 0.358 120.199 119.914 -0.121 0.000 2.851 525 V HA 0.434 4.554 4.120 0.000 0.000 0.307 525 V C -0.968 175.139 176.094 0.022 0.000 1.129 525 V CA -1.233 61.058 62.300 -0.015 0.000 0.932 525 V CB 1.811 33.727 31.823 0.155 0.000 1.024 525 V HN 0.167 nan 8.190 nan 0.000 0.426 526 A N 4.925 127.779 122.820 0.055 0.000 2.311 526 A HA 1.000 5.320 4.320 0.000 0.000 0.334 526 A C -0.610 177.050 177.584 0.126 0.000 1.139 526 A CA -0.640 51.438 52.037 0.068 0.000 0.830 526 A CB 1.708 20.731 19.000 0.038 0.000 1.234 526 A HN 0.966 nan 8.150 nan 0.000 0.483 527 M N 2.047 121.707 119.600 0.100 0.000 2.395 527 M HA 0.636 5.116 4.480 0.000 0.000 0.307 527 M C -2.145 174.206 176.300 0.085 0.000 1.091 527 M CA -0.622 54.730 55.300 0.087 0.000 0.919 527 M CB 1.564 34.208 32.600 0.073 0.000 1.662 527 M HN 0.696 nan 8.290 nan 0.000 0.440 528 L N 4.405 125.663 121.223 0.058 0.000 2.343 528 L HA 0.504 4.844 4.340 0.000 0.000 0.278 528 L C -1.403 175.444 176.870 -0.039 0.000 0.996 528 L CA -0.483 54.382 54.840 0.042 0.000 0.831 528 L CB 1.358 43.455 42.059 0.063 0.000 1.232 528 L HN 0.676 nan 8.230 nan 0.000 0.413 529 D N 3.968 124.355 120.400 -0.022 0.000 2.232 529 D HA 0.176 4.816 4.640 0.000 0.000 0.242 529 D C -0.204 176.058 176.300 -0.064 0.000 1.093 529 D CA 0.535 54.520 54.000 -0.026 0.000 0.845 529 D CB 1.077 41.884 40.800 0.012 0.000 1.124 529 D HN 0.545 nan 8.370 nan 0.000 0.467 530 D N 2.251 122.610 120.400 -0.069 0.000 2.760 530 D HA -0.180 4.460 4.640 0.000 0.000 0.244 530 D C -0.859 175.327 176.300 -0.189 0.000 1.123 530 D CA 0.705 54.656 54.000 -0.080 0.000 0.719 530 D CB -1.043 39.734 40.800 -0.037 0.000 1.045 530 D HN 0.499 nan 8.370 nan 0.000 0.426 531 A N 1.001 123.620 122.820 -0.336 0.000 2.546 531 A HA 0.444 4.764 4.320 0.000 0.000 0.243 531 A C 1.267 178.529 177.584 -0.538 0.000 1.063 531 A CA 0.768 52.404 52.037 -0.668 0.000 0.757 531 A CB 0.261 18.495 19.000 -1.277 0.000 0.991 531 A HN 0.514 nan 8.150 nan 0.000 0.503 532 T N 0.164 114.403 114.554 -0.525 0.000 2.824 532 T HA 0.352 4.703 4.350 0.000 0.000 0.277 532 T C 1.368 175.912 174.700 -0.261 0.000 0.975 532 T CA 0.241 62.177 62.100 -0.273 0.000 0.966 532 T CB 0.514 69.280 68.868 -0.169 0.000 1.054 532 T HN 0.493 nan 8.240 nan 0.000 0.533 533 T N 1.141 115.716 114.554 0.034 0.000 2.699 533 T HA -0.135 4.215 4.350 0.000 0.000 0.268 533 T C 2.112 176.893 174.700 0.135 0.000 1.036 533 T CA 2.172 64.416 62.100 0.240 0.000 1.147 533 T CB -0.956 68.115 68.868 0.338 0.000 0.862 533 T HN 0.795 nan 8.240 nan 0.000 0.446 534 T N 0.737 115.319 114.554 0.046 0.000 2.788 534 T HA -0.135 4.215 4.350 0.000 0.000 0.268 534 T C 2.247 176.860 174.700 -0.146 0.000 1.044 534 T CA 1.122 63.265 62.100 0.072 0.000 1.139 534 T CB -0.765 68.189 68.868 0.144 0.000 0.867 534 T HN 0.518 nan 8.240 nan 0.000 0.454 535 C N 0.106 119.002 119.300 -0.674 0.000 2.432 535 C HA -0.083 4.377 4.460 0.000 0.000 0.277 535 C C 2.388 177.077 174.990 -0.503 0.000 1.249 535 C CA 0.382 58.678 59.018 -1.204 0.000 1.725 535 C CB -1.554 25.285 27.740 -1.502 0.000 2.028 535 C HN 0.780 nan 8.230 nan 0.000 0.477 536 W N 0.398 121.396 121.300 -0.503 0.000 2.388 536 W HA -0.078 4.582 4.660 0.000 0.000 0.294 536 W C 2.676 178.751 176.519 -0.740 0.000 1.212 536 W CA 1.204 58.072 57.345 -0.795 0.000 1.271 536 W CB -0.708 27.805 29.460 -1.579 0.000 1.126 536 W HN 0.210 nan 8.180 nan 0.000 0.535 537 T N -0.244 114.207 114.554 -0.172 0.000 2.708 537 T HA -0.331 4.019 4.350 0.000 0.000 0.266 537 T C 1.325 176.202 174.700 0.294 0.000 1.037 537 T CA 1.707 63.949 62.100 0.236 0.000 1.146 537 T CB -0.839 68.302 68.868 0.454 0.000 0.865 537 T HN 0.224 nan 8.240 nan 0.000 0.435 538 Y N 0.740 121.187 120.300 0.245 0.000 2.128 538 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 538 Y C 1.973 178.091 175.900 0.364 0.000 1.154 538 Y CA 1.331 59.673 58.100 0.403 0.000 1.149 538 Y CB -0.555 38.219 38.460 0.524 0.000 0.976 538 Y HN 0.192 nan 8.280 nan 0.000 0.505 539 F N 0.425 120.566 119.950 0.319 0.000 2.095 539 F HA -0.235 4.292 4.527 0.000 0.000 0.298 539 F C 2.354 178.235 175.800 0.135 0.000 1.104 539 F CA 1.950 60.108 58.000 0.263 0.000 1.232 539 F CB -0.573 38.615 39.000 0.313 0.000 0.987 539 F HN 0.133 nan 8.300 nan 0.000 0.475 540 D N -0.894 119.678 120.400 0.287 0.000 2.182 540 D HA -0.155 4.485 4.640 0.000 0.000 0.201 540 D C 1.933 178.250 176.300 0.029 0.000 0.986 540 D CA 1.858 55.998 54.000 0.234 0.000 0.847 540 D CB 0.007 41.017 40.800 0.349 0.000 0.942 540 D HN 0.147 nan 8.370 nan 0.000 0.467 541 T N -1.892 112.594 114.554 -0.114 0.000 2.983 541 T HA 0.031 4.381 4.350 0.000 0.000 0.250 541 T C 0.983 175.293 174.700 -0.650 0.000 1.037 541 T CA 0.554 62.382 62.100 -0.454 0.000 1.142 541 T CB -0.152 68.317 68.868 -0.665 0.000 0.876 541 T HN 0.217 nan 8.240 nan 0.000 0.455 542 Y N -0.222 119.878 120.300 -0.334 0.000 2.467 542 Y HA 0.394 4.944 4.550 0.000 0.000 0.250 542 Y C 1.468 177.242 175.900 -0.209 0.000 1.155 542 Y CA -0.196 57.652 58.100 -0.420 0.000 1.249 542 Y CB 0.509 38.369 38.460 -1.000 0.000 1.146 542 Y HN 0.028 nan 8.280 nan 0.000 0.524 543 M N -0.384 119.155 119.600 -0.103 0.000 2.589 543 M HA 0.219 4.699 4.480 0.000 0.000 0.344 543 M C 1.053 177.359 176.300 0.010 0.000 1.168 543 M CA 0.198 55.447 55.300 -0.086 0.000 0.956 543 M CB -0.011 32.358 32.600 -0.385 0.000 1.370 543 M HN 0.275 nan 8.290 nan 0.000 0.518 544 R N 0.493 120.969 120.500 -0.040 0.000 2.073 544 R HA -0.113 4.227 4.340 0.000 0.000 0.234 544 R C 1.621 177.964 176.300 0.073 0.000 1.134 544 R CA 1.336 57.427 56.100 -0.016 0.000 0.952 544 R CB -0.177 29.887 30.300 -0.394 0.000 0.850 544 R HN 0.374 nan 8.270 nan 0.000 0.433 545 N N 0.839 119.537 118.700 -0.003 0.000 2.104 545 N HA -0.149 4.591 4.740 0.000 0.000 0.190 545 N C 1.657 177.170 175.510 0.005 0.000 1.024 545 N CA 1.621 54.670 53.050 -0.002 0.000 0.853 545 N CB -0.389 38.069 38.487 -0.049 0.000 1.008 545 N HN 0.246 nan 8.380 nan 0.000 0.424 546 A N 0.772 123.584 122.820 -0.013 0.000 1.902 546 A HA -0.041 4.279 4.320 0.000 0.000 0.217 546 A C 2.322 179.955 177.584 0.082 0.000 1.181 546 A CA 0.911 52.951 52.037 0.004 0.000 0.623 546 A CB -0.715 18.268 19.000 -0.028 0.000 0.818 546 A HN 0.241 nan 8.150 nan 0.000 0.443 547 L N -0.606 120.704 121.223 0.145 0.000 2.201 547 L HA -0.142 4.198 4.340 0.000 0.000 0.212 547 L C 1.369 178.323 176.870 0.139 0.000 1.105 547 L CA 1.157 56.112 54.840 0.192 0.000 0.775 547 L CB -0.297 41.929 42.059 0.278 0.000 0.913 547 L HN 0.278 nan 8.230 nan 0.000 0.440 548 D N -0.476 119.999 120.400 0.125 0.000 2.350 548 D HA 0.084 4.724 4.640 0.000 0.000 0.213 548 D C 1.543 177.871 176.300 0.047 0.000 1.031 548 D CA 0.967 55.022 54.000 0.090 0.000 0.861 548 D CB 0.583 41.452 40.800 0.114 0.000 0.926 548 D HN 0.300 nan 8.370 nan 0.000 0.520 549 G N 1.351 110.171 108.800 0.033 0.000 2.147 549 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 549 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 549 G C 0.074 174.968 174.900 -0.010 0.000 1.005 549 G CA -0.281 44.821 45.100 0.002 0.000 0.713 549 G HN 0.176 nan 8.290 nan 0.000 0.515 550 N N 1.030 119.726 118.700 -0.006 0.000 2.492 550 N HA 0.559 5.299 4.740 0.000 0.000 0.289 550 N C -2.326 173.156 175.510 -0.045 0.000 1.133 550 N CA -1.589 51.449 53.050 -0.020 0.000 0.961 550 N CB 1.531 40.014 38.487 -0.007 0.000 1.186 550 N HN 0.106 nan 8.380 nan 0.000 0.493 551 P HA 0.143 nan 4.420 nan 0.000 0.269 551 P C -0.482 176.756 177.300 -0.103 0.000 1.209 551 P CA -0.122 62.931 63.100 -0.079 0.000 0.776 551 P CB 0.485 32.145 31.700 -0.067 0.000 0.876 552 I N -1.053 119.426 120.570 -0.151 0.000 3.023 552 I HA 0.647 4.817 4.170 0.000 0.000 0.312 552 I C 0.071 176.067 176.117 -0.201 0.000 1.056 552 I CA -1.153 60.011 61.300 -0.226 0.000 1.033 552 I CB 1.506 39.275 38.000 -0.386 0.000 1.233 552 I HN 0.274 nan 8.210 nan 0.000 0.462 553 S N 2.583 118.158 115.700 -0.208 0.000 2.472 553 S HA 0.857 5.327 4.470 0.000 0.000 0.303 553 S C -0.686 173.859 174.600 -0.091 0.000 1.099 553 S CA -0.602 57.530 58.200 -0.112 0.000 1.077 553 S CB 0.780 63.956 63.200 -0.039 0.000 1.031 553 S HN 0.548 nan 8.310 nan 0.000 0.487 554 I N 3.163 123.699 120.570 -0.057 0.000 2.465 554 I HA 0.595 4.765 4.170 0.000 0.000 0.291 554 I C -0.964 175.162 176.117 0.015 0.000 1.014 554 I CA -0.428 60.870 61.300 -0.003 0.000 1.093 554 I CB 1.825 39.797 38.000 -0.048 0.000 1.267 554 I HN 0.898 nan 8.210 nan 0.000 0.431 561 L N 3.798 125.018 121.223 -0.004 0.000 2.342 561 L HA 0.428 4.768 4.340 0.000 0.000 0.285 561 L C -0.473 176.388 176.870 -0.014 0.000 1.095 561 L CA 0.204 55.041 54.840 -0.004 0.000 0.843 561 L CB -0.075 41.984 42.059 0.001 0.000 1.201 561 L HN 0.267 nan 8.230 nan 0.000 0.445 562 I N 4.534 125.092 120.570 -0.020 0.000 2.336 562 I HA 0.293 4.463 4.170 0.000 0.000 0.292 562 I C 0.178 176.268 176.117 -0.046 0.000 0.991 562 I CA -0.536 60.745 61.300 -0.032 0.000 1.227 562 I CB 1.138 39.117 38.000 -0.034 0.000 1.366 562 I HN 0.548 nan 8.210 nan 0.000 0.466 563 Q N 4.894 124.664 119.800 -0.049 0.000 2.299 563 Q HA 0.568 4.908 4.340 0.000 0.000 0.246 563 Q C -1.174 174.780 176.000 -0.075 0.000 0.935 563 Q CA -0.570 55.195 55.803 -0.064 0.000 0.887 563 Q CB 2.152 30.858 28.738 -0.054 0.000 1.223 563 Q HN 0.437 nan 8.270 nan 0.000 0.439 564 L N 2.103 123.269 121.223 -0.095 0.000 2.493 564 L HA 0.353 4.694 4.340 0.000 0.000 0.265 564 L C -1.319 175.485 176.870 -0.110 0.000 0.954 564 L CA -0.529 54.248 54.840 -0.104 0.000 0.844 564 L CB 1.745 43.732 42.059 -0.120 0.000 1.302 564 L HN 0.308 nan 8.230 nan 0.000 0.405 565 K N 3.661 124.001 120.400 -0.099 0.000 2.349 565 K HA 0.190 4.510 4.320 0.000 0.000 0.288 565 K C -0.737 175.796 176.600 -0.112 0.000 1.058 565 K CA -0.155 56.074 56.287 -0.097 0.000 0.953 565 K CB 0.577 33.026 32.500 -0.086 0.000 0.997 565 K HN 0.825 nan 8.250 nan 0.000 0.477 566 C N 8.013 127.247 119.300 -0.111 0.000 2.629 566 C HA 0.315 4.776 4.460 0.000 0.000 0.410 566 C C -1.741 173.185 174.990 -0.107 0.000 1.339 566 C CA -1.535 57.416 59.018 -0.113 0.000 1.810 566 C CB -0.195 27.486 27.740 -0.099 0.000 2.549 566 C HN 0.626 nan 8.230 nan 0.000 0.589 567 P HA 0.301 nan 4.420 nan 0.000 0.274 567 P C -2.744 174.469 177.300 -0.145 0.000 1.256 567 P CA -1.353 61.661 63.100 -0.142 0.000 0.795 567 P CB -0.356 31.258 31.700 -0.144 0.000 1.038 568 P HA 0.107 nan 4.420 nan 0.000 0.264 568 P C -0.398 176.851 177.300 -0.085 0.000 1.183 568 P CA 0.934 63.777 63.100 -0.429 0.000 0.763 568 P CB 0.070 31.048 31.700 -1.205 0.000 0.807 569 I N 3.334 124.031 120.570 0.212 0.000 2.389 569 I HA 0.243 4.413 4.170 0.000 0.000 0.288 569 I C -0.209 176.160 176.117 0.421 0.000 0.999 569 I CA -1.073 60.415 61.300 0.314 0.000 1.129 569 I CB 1.511 39.681 38.000 0.282 0.000 1.288 569 I HN 0.139 nan 8.210 nan 0.000 0.444 570 L N 8.309 129.708 121.223 0.293 0.000 2.276 570 L HA 0.543 4.883 4.340 0.000 0.000 0.286 570 L C -1.007 175.817 176.870 -0.076 0.000 1.061 570 L CA 0.033 54.840 54.840 -0.056 0.000 0.807 570 L CB 0.867 42.821 42.059 -0.175 0.000 1.177 570 L HN 0.399 nan 8.230 nan 0.000 0.429 571 L N 4.032 125.172 121.223 -0.138 0.000 2.346 571 L HA 0.720 5.060 4.340 0.000 0.000 0.274 571 L C 0.293 177.101 176.870 -0.103 0.000 1.007 571 L CA -0.342 54.427 54.840 -0.117 0.000 0.818 571 L CB 2.131 44.105 42.059 -0.142 0.000 1.284 571 L HN 0.752 nan 8.230 nan 0.000 0.424 572 T N -1.910 112.607 114.554 -0.062 0.000 2.940 572 T HA 0.860 5.210 4.350 0.000 0.000 0.288 572 T C -0.276 174.442 174.700 0.030 0.000 1.033 572 T CA -0.655 61.460 62.100 0.025 0.000 1.033 572 T CB 2.063 70.959 68.868 0.047 0.000 1.079 572 T HN 0.674 nan 8.240 nan 0.000 0.496 573 T N 0.186 114.801 114.554 0.102 0.000 2.775 573 T HA 0.400 4.750 4.350 0.000 0.000 0.320 573 T C -0.926 173.864 174.700 0.150 0.000 1.597 573 T CA -0.614 61.559 62.100 0.122 0.000 1.022 573 T CB 1.669 70.709 68.868 0.287 0.000 1.485 573 T HN 0.637 nan 8.240 nan 0.000 0.494 574 N N 1.423 120.212 118.700 0.150 0.000 2.197 574 N HA 0.314 5.054 4.740 0.000 0.000 0.228 574 N C -0.727 174.902 175.510 0.198 0.000 1.212 574 N CA -0.160 52.986 53.050 0.161 0.000 0.883 574 N CB 0.190 38.753 38.487 0.126 0.000 1.107 574 N HN 0.510 nan 8.380 nan 0.000 0.519 575 I N 1.719 122.448 120.570 0.264 0.000 2.359 575 I HA 0.152 4.322 4.170 0.000 0.000 0.284 575 I C -0.024 176.286 176.117 0.321 0.000 1.018 575 I CA -0.708 60.791 61.300 0.332 0.000 1.173 575 I CB 0.306 38.560 38.000 0.424 0.000 1.326 575 I HN 0.139 nan 8.210 nan 0.000 0.462 576 H N 8.832 127.992 119.070 0.151 0.000 2.899 576 H HA 0.163 4.719 4.556 0.000 0.000 0.303 576 H C -1.384 173.918 175.328 -0.044 0.000 1.042 576 H CA -0.882 55.186 56.048 0.034 0.000 1.479 576 H CB 1.186 30.972 29.762 0.040 0.000 1.493 576 H HN 0.341 nan 8.280 nan 0.000 0.534 577 P HA 0.093 nan 4.420 nan 0.000 0.249 577 P C -0.361 176.969 177.300 0.050 0.000 1.229 577 P CA 0.498 63.337 63.100 -0.434 0.000 0.788 577 P CB 0.603 31.326 31.700 -1.628 0.000 1.072 578 A N -0.338 122.635 122.820 0.255 0.000 3.106 578 A HA 0.354 4.675 4.320 0.000 0.000 0.227 578 A C 1.211 178.832 177.584 0.061 0.000 0.920 578 A CA -0.273 51.861 52.037 0.163 0.000 1.088 578 A CB 0.253 19.310 19.000 0.095 0.000 1.233 578 A HN -0.202 nan 8.150 nan 0.000 0.503 579 K N 0.227 120.614 120.400 -0.022 0.000 2.403 579 K HA 0.071 4.391 4.320 0.000 0.000 0.199 579 K C 0.319 176.855 176.600 -0.108 0.000 1.199 579 K CA 1.520 57.697 56.287 -0.183 0.000 0.924 579 K CB 0.481 32.809 32.500 -0.287 0.000 1.137 579 K HN 0.644 nan 8.250 nan 0.000 0.510 580 D N -0.810 119.538 120.400 -0.087 0.000 2.469 580 D HA 0.065 4.705 4.640 0.000 0.000 0.215 580 D C -0.052 176.158 176.300 -0.150 0.000 1.154 580 D CA -0.142 53.787 54.000 -0.118 0.000 0.832 580 D CB -0.004 40.719 40.800 -0.129 0.000 1.008 580 D HN -0.067 nan 8.370 nan 0.000 0.506 581 N N 0.373 118.999 118.700 -0.123 0.000 2.828 581 N HA -0.245 4.495 4.740 0.000 0.000 0.248 581 N C 0.993 176.389 175.510 -0.190 0.000 1.044 581 N CA 0.814 53.798 53.050 -0.109 0.000 0.851 581 N CB -1.076 37.362 38.487 -0.081 0.000 1.136 581 N HN 0.381 nan 8.380 nan 0.000 0.572 582 R N -0.422 119.836 120.500 -0.402 0.000 2.152 582 R HA -0.043 4.297 4.340 0.000 0.000 0.232 582 R C 0.098 176.002 176.300 -0.660 0.000 1.117 582 R CA 1.202 56.873 56.100 -0.716 0.000 0.981 582 R CB 0.089 29.553 30.300 -1.394 0.000 0.870 582 R HN 0.251 nan 8.270 nan 0.000 0.451 583 W N 0.094 121.418 121.300 0.039 0.000 2.433 583 W HA 0.306 4.966 4.660 0.000 0.000 0.288 583 W C -2.421 174.135 176.519 0.063 0.000 0.986 583 W CA -2.395 54.992 57.345 0.070 0.000 1.680 583 W CB 1.015 30.527 29.460 0.087 0.000 1.615 583 W HN -0.027 nan 8.180 nan 0.000 0.416 584 P HA -0.200 nan 4.420 nan 0.000 0.218 584 P C 1.525 178.914 177.300 0.149 0.000 1.149 584 P CA 1.499 64.678 63.100 0.130 0.000 0.817 584 P CB 0.199 31.956 31.700 0.095 0.000 0.785 585 Y N -0.121 120.247 120.300 0.113 0.000 2.220 585 Y HA -0.091 4.459 4.550 0.000 0.000 0.291 585 Y C 2.174 178.137 175.900 0.105 0.000 1.129 585 Y CA 0.903 59.058 58.100 0.092 0.000 1.161 585 Y CB -0.763 37.745 38.460 0.080 0.000 0.997 585 Y HN -0.230 nan 8.280 nan 0.000 0.522 586 L N 0.698 122.118 121.223 0.329 0.000 2.046 586 L HA -0.182 4.158 4.340 0.000 0.000 0.208 586 L C 2.191 179.118 176.870 0.095 0.000 1.077 586 L CA 2.100 57.082 54.840 0.237 0.000 0.747 586 L CB -0.866 41.334 42.059 0.235 0.000 0.896 586 L HN 0.308 nan 8.230 nan 0.000 0.432 587 E N -0.697 119.560 120.200 0.095 0.000 2.130 587 E HA -0.229 4.121 4.350 0.000 0.000 0.196 587 E C 1.808 178.401 176.600 -0.012 0.000 0.998 587 E CA 1.493 57.916 56.400 0.038 0.000 0.806 587 E CB -0.061 29.672 29.700 0.055 0.000 0.738 587 E HN 0.730 nan 8.360 nan 0.000 0.459 588 S N -0.950 114.726 115.700 -0.040 0.000 2.575 588 S HA 0.164 4.634 4.470 0.000 0.000 0.215 588 S C 1.146 175.709 174.600 -0.062 0.000 0.966 588 S CA -0.310 57.850 58.200 -0.067 0.000 0.911 588 S CB 0.343 63.480 63.200 -0.105 0.000 0.780 588 S HN 0.134 nan 8.310 nan 0.000 0.514 589 R N 0.618 121.097 120.500 -0.034 0.000 2.629 589 R HA 0.428 4.768 4.340 0.000 0.000 0.408 589 R C -0.888 175.441 176.300 0.048 0.000 1.057 589 R CA -0.155 55.949 56.100 0.006 0.000 1.119 589 R CB 0.410 30.723 30.300 0.022 0.000 1.403 589 R HN 0.486 nan 8.270 nan 0.000 0.576 590 I N -3.318 117.259 120.570 0.010 0.000 2.934 590 I HA 0.538 4.708 4.170 0.000 0.000 0.306 590 I C -0.459 175.635 176.117 -0.038 0.000 1.110 590 I CA -0.831 60.470 61.300 0.001 0.000 1.019 590 I CB 2.311 40.273 38.000 -0.064 0.000 1.227 590 I HN -0.256 nan 8.210 nan 0.000 0.434 591 T N 3.204 117.739 114.554 -0.032 0.000 2.792 591 T HA 0.714 5.064 4.350 0.000 0.000 0.280 591 T C -0.568 174.061 174.700 -0.118 0.000 0.990 591 T CA -0.565 61.479 62.100 -0.093 0.000 0.960 591 T CB 1.556 70.401 68.868 -0.038 0.000 0.939 591 T HN 0.460 nan 8.240 nan 0.000 0.439 592 V N 3.898 123.670 119.914 -0.236 0.000 2.487 592 V HA 0.544 4.664 4.120 0.000 0.000 0.298 592 V C -0.964 174.963 176.094 -0.278 0.000 1.028 592 V CA -0.938 61.257 62.300 -0.175 0.000 0.860 592 V CB 1.061 32.700 31.823 -0.306 0.000 0.991 592 V HN 0.792 nan 8.190 nan 0.000 0.427 593 F N 2.078 122.174 119.950 0.243 0.000 2.427 593 F HA 0.494 5.021 4.527 0.000 0.000 0.346 593 F C 0.734 176.688 175.800 0.256 0.000 1.120 593 F CA -0.494 57.633 58.000 0.212 0.000 1.033 593 F CB 1.425 40.572 39.000 0.245 0.000 1.126 593 F HN 0.455 nan 8.300 nan 0.000 0.462 594 E N 3.180 123.520 120.200 0.233 0.000 2.249 594 E HA 0.321 4.671 4.350 0.000 0.000 0.280 594 E C -1.315 175.327 176.600 0.070 0.000 1.016 594 E CA -0.518 56.027 56.400 0.241 0.000 0.830 594 E CB 1.355 31.153 29.700 0.164 0.000 1.081 594 E HN 0.425 nan 8.360 nan 0.000 0.395 595 F N 3.802 123.766 119.950 0.024 0.000 2.359 595 F HA 0.230 4.757 4.527 0.000 0.000 0.369 595 F C -1.453 174.339 175.800 -0.012 0.000 1.084 595 F CA -1.746 56.226 58.000 -0.047 0.000 1.096 595 F CB 1.427 40.420 39.000 -0.012 0.000 1.335 595 F HN 0.374 nan 8.300 nan 0.000 0.457 596 P HA 0.007 nan 4.420 nan 0.000 0.235 596 P C -0.407 176.902 177.300 0.015 0.000 1.177 596 P CA 0.646 63.755 63.100 0.016 0.000 0.785 596 P CB 0.491 32.154 31.700 -0.062 0.000 0.885 597 N N 0.241 118.935 118.700 -0.011 0.000 2.361 597 N HA 0.401 5.141 4.740 0.000 0.000 0.302 597 N C -0.237 175.425 175.510 0.254 0.000 1.074 597 N CA -0.592 52.467 53.050 0.014 0.000 0.850 597 N CB 1.603 39.882 38.487 -0.346 0.000 1.228 597 N HN -0.061 nan 8.380 nan 0.000 0.491 598 A N 1.225 124.208 122.820 0.272 0.000 2.483 598 A HA 0.123 4.443 4.320 0.000 0.000 0.238 598 A C -0.037 177.798 177.584 0.418 0.000 1.070 598 A CA -0.197 52.036 52.037 0.327 0.000 0.770 598 A CB -0.336 18.818 19.000 0.256 0.000 1.008 598 A HN 0.605 nan 8.150 nan 0.000 0.497 599 F N 4.575 124.659 119.950 0.224 0.000 2.590 599 F HA 0.278 4.805 4.527 0.000 0.000 0.389 599 F C -1.614 174.051 175.800 -0.225 0.000 1.049 599 F CA -1.462 56.568 58.000 0.050 0.000 1.199 599 F CB 0.495 39.448 39.000 -0.078 0.000 1.058 599 F HN 0.347 nan 8.300 nan 0.000 0.556 600 P HA 0.259 nan 4.420 nan 0.000 0.285 600 P C -1.353 175.396 177.300 -0.919 0.000 1.259 600 P CA -0.027 62.669 63.100 -0.674 0.000 0.794 600 P CB 0.805 32.014 31.700 -0.818 0.000 0.940 601 F N 1.100 120.902 119.950 -0.246 0.000 2.561 601 F HA 0.305 4.832 4.527 0.000 0.000 0.321 601 F C 0.952 176.648 175.800 -0.172 0.000 1.065 601 F CA -0.396 57.490 58.000 -0.191 0.000 0.934 601 F CB 1.291 40.243 39.000 -0.080 0.000 1.215 601 F HN 0.271 nan 8.300 nan 0.000 0.471 602 D N 0.578 120.996 120.400 0.031 0.000 2.478 602 D HA 0.142 4.782 4.640 0.000 0.000 0.269 602 D C 0.916 177.222 176.300 0.011 0.000 1.232 602 D CA -0.598 53.387 54.000 -0.025 0.000 1.059 602 D CB 0.386 41.144 40.800 -0.071 0.000 1.104 602 D HN 0.613 nan 8.370 nan 0.000 0.566 603 K N -0.666 119.727 120.400 -0.011 0.000 2.360 603 K HA -0.119 4.201 4.320 0.000 0.000 0.201 603 K C 0.184 176.778 176.600 -0.011 0.000 1.046 603 K CA 0.878 57.159 56.287 -0.009 0.000 0.945 603 K CB -0.367 32.125 32.500 -0.015 0.000 0.750 603 K HN 0.208 nan 8.250 nan 0.000 0.464 604 N N 0.532 119.227 118.700 -0.009 0.000 2.270 604 N HA 0.064 4.804 4.740 0.000 0.000 0.198 604 N C 0.699 176.200 175.510 -0.015 0.000 1.117 604 N CA 0.818 53.861 53.050 -0.012 0.000 0.845 604 N CB 1.049 39.530 38.487 -0.010 0.000 0.980 604 N HN 0.528 nan 8.380 nan 0.000 0.486 605 G N 0.794 109.591 108.800 -0.006 0.000 2.143 605 G HA2 -0.260 3.700 3.960 0.000 0.000 0.249 605 G HA3 -0.260 3.700 3.960 0.000 0.000 0.249 605 G C -0.165 174.778 174.900 0.072 0.000 0.981 605 G CA -0.294 44.780 45.100 -0.043 0.000 0.665 605 G HN 0.273 nan 8.290 nan 0.000 0.528 606 N N 1.771 120.539 118.700 0.113 0.000 2.499 606 N HA 0.421 5.161 4.740 0.000 0.000 0.281 606 N C -2.319 173.298 175.510 0.178 0.000 1.098 606 N CA -1.363 51.769 53.050 0.135 0.000 0.979 606 N CB 1.479 39.989 38.487 0.038 0.000 1.121 606 N HN 0.147 nan 8.380 nan 0.000 0.466 607 P HA -0.023 nan 4.420 nan 0.000 0.265 607 P C 0.923 178.007 177.300 -0.359 0.000 1.193 607 P CA -0.108 62.864 63.100 -0.214 0.000 0.765 607 P CB 0.933 32.597 31.700 -0.059 0.000 0.823 608 V N 2.776 122.287 119.914 -0.672 0.000 2.427 608 V HA -0.165 3.955 4.120 0.000 0.000 0.248 608 V C 0.481 176.076 176.094 -0.831 0.000 1.051 608 V CA 1.800 63.607 62.300 -0.821 0.000 1.048 608 V CB -1.129 30.000 31.823 -1.157 0.000 0.666 608 V HN 0.471 nan 8.190 nan 0.000 0.456 609 Y N -0.522 119.523 120.300 -0.425 0.000 2.338 609 Y HA 0.615 5.165 4.550 0.000 0.000 0.333 609 Y C -0.046 175.785 175.900 -0.115 0.000 0.968 609 Y CA -1.463 56.470 58.100 -0.278 0.000 1.123 609 Y CB 0.952 39.217 38.460 -0.325 0.000 1.165 609 Y HN 0.084 nan 8.280 nan 0.000 0.452 610 E N 3.416 123.691 120.200 0.126 0.000 2.175 610 E HA 0.616 4.966 4.350 0.000 0.000 0.278 610 E C -1.281 175.414 176.600 0.159 0.000 0.969 610 E CA -0.713 55.809 56.400 0.204 0.000 0.796 610 E CB 1.469 31.254 29.700 0.141 0.000 1.104 610 E HN 0.501 nan 8.360 nan 0.000 0.395 611 I N 4.375 125.068 120.570 0.205 0.000 2.411 611 I HA 0.262 4.432 4.170 0.000 0.000 0.284 611 I C -0.626 175.488 176.117 -0.005 0.000 1.012 611 I CA -0.459 60.835 61.300 -0.009 0.000 1.119 611 I CB 0.966 38.939 38.000 -0.045 0.000 1.261 611 I HN 0.451 nan 8.210 nan 0.000 0.448 612 N N 2.416 121.144 118.700 0.047 0.000 3.157 612 N HA 0.387 5.127 4.740 0.000 0.000 0.291 612 N C 0.104 175.783 175.510 0.280 0.000 1.515 612 N CA -0.842 52.297 53.050 0.149 0.000 0.807 612 N CB 0.435 38.993 38.487 0.117 0.000 1.672 612 N HN 0.122 nan 8.380 nan 0.000 0.592 613 D N -0.217 120.383 120.400 0.333 0.000 2.116 613 D HA -0.201 4.440 4.640 0.000 0.000 0.193 613 D C 1.489 178.000 176.300 0.352 0.000 0.998 613 D CA 1.889 56.160 54.000 0.451 0.000 0.836 613 D CB -0.076 40.962 40.800 0.397 0.000 0.951 613 D HN 0.749 nan 8.370 nan 0.000 0.449 614 K N 0.356 120.894 120.400 0.230 0.000 2.148 614 K HA -0.089 4.231 4.320 0.000 0.000 0.204 614 K C 1.470 178.170 176.600 0.165 0.000 1.050 614 K CA 0.991 57.388 56.287 0.182 0.000 0.942 614 K CB -0.178 32.400 32.500 0.130 0.000 0.724 614 K HN -0.002 nan 8.250 nan 0.000 0.446 615 N N 0.738 119.508 118.700 0.117 0.000 2.216 615 N HA -0.095 4.645 4.740 0.000 0.000 0.183 615 N C 1.489 177.037 175.510 0.064 0.000 1.017 615 N CA 1.219 54.303 53.050 0.056 0.000 0.861 615 N CB -0.454 37.998 38.487 -0.059 0.000 0.986 615 N HN 0.368 nan 8.380 nan 0.000 0.428 616 W N 2.063 123.381 121.300 0.029 0.000 2.363 616 W HA -0.070 4.590 4.660 0.000 0.000 0.296 616 W C 2.452 178.888 176.519 -0.140 0.000 1.212 616 W CA 0.723 57.958 57.345 -0.183 0.000 1.260 616 W CB -0.046 28.995 29.460 -0.698 0.000 1.131 616 W HN 0.083 nan 8.180 nan 0.000 0.530 617 K N -0.043 120.463 120.400 0.176 0.000 2.009 617 K HA -0.232 4.088 4.320 0.000 0.000 0.210 617 K C 1.858 178.675 176.600 0.361 0.000 1.049 617 K CA 2.167 58.665 56.287 0.351 0.000 0.929 617 K CB -0.754 31.943 32.500 0.328 0.000 0.714 617 K HN 0.117 nan 8.250 nan 0.000 0.440 618 C N 0.427 119.897 119.300 0.283 0.000 2.413 618 C HA -0.107 4.353 4.460 0.000 0.000 0.276 618 C C 2.402 177.555 174.990 0.272 0.000 1.248 618 C CA 0.601 59.752 59.018 0.223 0.000 1.742 618 C CB -1.163 26.699 27.740 0.203 0.000 2.017 618 C HN 0.592 nan 8.230 nan 0.000 0.481 619 F N 0.673 120.805 119.950 0.303 0.000 2.095 619 F HA -0.171 4.356 4.527 0.000 0.000 0.298 619 F C 2.008 177.968 175.800 0.267 0.000 1.104 619 F CA 1.854 60.089 58.000 0.391 0.000 1.232 619 F CB -0.413 38.791 39.000 0.340 0.000 0.987 619 F HN 0.169 nan 8.300 nan 0.000 0.475 620 F N 0.868 121.194 119.950 0.627 0.000 2.234 620 F HA -0.109 4.418 4.527 0.000 0.000 0.299 620 F C 2.343 178.427 175.800 0.474 0.000 1.087 620 F CA 1.543 59.905 58.000 0.603 0.000 1.340 620 F CB -0.608 38.816 39.000 0.707 0.000 1.031 620 F HN 0.018 nan 8.300 nan 0.000 0.500 621 E N -0.077 120.379 120.200 0.427 0.000 2.106 621 E HA -0.167 4.183 4.350 0.000 0.000 0.192 621 E C 2.184 178.802 176.600 0.030 0.000 0.984 621 E CA 0.812 57.324 56.400 0.187 0.000 0.806 621 E CB -0.138 29.607 29.700 0.075 0.000 0.750 621 E HN 0.424 nan 8.360 nan 0.000 0.458 622 R N 0.168 120.566 120.500 -0.169 0.000 2.153 622 R HA -0.029 4.311 4.340 0.000 0.000 0.218 622 R C 1.905 178.024 176.300 -0.301 0.000 1.072 622 R CA 1.552 57.376 56.100 -0.460 0.000 0.990 622 R CB -0.036 29.527 30.300 -1.229 0.000 0.889 622 R HN 0.197 nan 8.270 nan 0.000 0.452 623 T N -3.720 110.754 114.554 -0.133 0.000 3.084 623 T HA 0.016 4.366 4.350 0.000 0.000 0.270 623 T C 1.159 175.943 174.700 0.141 0.000 1.008 623 T CA -0.701 61.383 62.100 -0.028 0.000 0.900 623 T CB -0.096 68.691 68.868 -0.134 0.000 1.084 623 T HN 0.283 nan 8.240 nan 0.000 0.538 624 W N 3.180 124.522 121.300 0.069 0.000 2.285 624 W HA -0.341 4.319 4.660 0.000 0.000 0.333 624 W C 2.383 178.973 176.519 0.120 0.000 1.290 624 W CA 2.961 60.396 57.345 0.150 0.000 1.234 624 W CB -0.816 28.721 29.460 0.128 0.000 1.154 624 W HN 0.541 nan 8.180 nan 0.000 0.463 625 S N 0.558 116.419 115.700 0.269 0.000 2.368 625 S HA -0.207 4.263 4.470 0.000 0.000 0.225 625 S C 1.815 176.451 174.600 0.061 0.000 1.030 625 S CA 1.459 59.747 58.200 0.148 0.000 0.999 625 S CB -0.829 62.466 63.200 0.159 0.000 0.844 625 S HN 0.362 nan 8.310 nan 0.000 0.459 626 R N 0.613 121.151 120.500 0.064 0.000 2.189 626 R HA 0.209 4.549 4.340 0.000 0.000 0.223 626 R C 1.652 177.962 176.300 0.016 0.000 1.092 626 R CA 0.983 57.108 56.100 0.041 0.000 0.989 626 R CB -0.451 29.882 30.300 0.055 0.000 0.876 626 R HN 0.446 nan 8.270 nan 0.000 0.457 627 L N 0.346 121.568 121.223 -0.002 0.000 2.592 627 L HA 0.032 4.373 4.340 0.000 0.000 0.227 627 L C 0.180 177.016 176.870 -0.056 0.000 1.127 627 L CA 0.024 54.855 54.840 -0.014 0.000 0.884 627 L CB 0.006 42.074 42.059 0.014 0.000 1.065 627 L HN 0.194 nan 8.230 nan 0.000 0.457 628 D N 1.026 121.391 120.400 -0.059 0.000 2.772 628 D HA -0.191 4.449 4.640 0.000 0.000 0.233 628 D C 0.072 176.301 176.300 -0.119 0.000 1.143 628 D CA 0.679 54.647 54.000 -0.053 0.000 0.700 628 D CB -0.696 40.094 40.800 -0.017 0.000 1.076 628 D HN 0.228 nan 8.370 nan 0.000 0.430 629 L N 0.000 121.039 121.223 -0.307 0.000 2.949 629 L HA 0.000 4.340 4.340 0.000 0.000 0.249 629 L CA 0.000 54.553 54.840 -0.479 0.000 0.813 629 L CB 0.000 41.241 42.059 -1.363 0.000 0.961 629 L HN 0.000 nan 8.230 nan 0.000 0.502