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 1cbu_1_C DATA FIRST_RESID 401 DATA SEQUENCE MILVTGGARS GKSRHAEALI GDAPQVLYIA TSQILDDEMA ARIQHHXDGR DATA SEQUENCE PAHWRTAECW RHLDTLITAD LAPDDAILLE CITTMVTNLL FALGGENDPE DATA SEQUENCE QWDYAAMERA IDDEIQILIA ACQRCPAKVV LVTNEVGMGI VPENRLARHF DATA SEQUENCE RDIAGRVNQR LAAAADEVWL VVSGIGVKIK 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 401 M HA 0.000 nan 4.480 nan 0.000 0.227 401 M C 0.000 176.340 176.300 0.066 0.000 1.140 401 M CA 0.000 55.326 55.300 0.043 0.000 0.988 401 M CB 0.000 32.620 32.600 0.033 0.000 1.302 402 I N 4.262 124.888 120.570 0.094 0.000 2.433 402 I HA 0.497 4.668 4.170 0.001 0.000 0.292 402 I C -0.853 175.364 176.117 0.166 0.000 1.001 402 I CA -0.794 60.599 61.300 0.155 0.000 1.119 402 I CB 1.963 40.113 38.000 0.250 0.000 1.289 402 I HN 0.629 nan 8.210 nan 0.000 0.438 403 L N 7.707 129.036 121.223 0.176 0.000 2.295 403 L HA 0.644 4.985 4.340 0.001 0.000 0.285 403 L C -0.858 176.163 176.870 0.252 0.000 1.035 403 L CA -0.272 54.667 54.840 0.164 0.000 0.806 403 L CB 1.437 43.559 42.059 0.104 0.000 1.214 403 L HN 0.364 nan 8.230 nan 0.000 0.426 404 V N 4.423 124.474 119.914 0.229 0.000 2.409 404 V HA 0.578 4.698 4.120 0.001 0.000 0.291 404 V C 0.126 176.334 176.094 0.189 0.000 1.020 404 V CA -0.396 62.069 62.300 0.275 0.000 0.848 404 V CB 1.316 33.292 31.823 0.257 0.000 0.990 404 V HN 0.882 nan 8.190 nan 0.000 0.430 405 T N 2.924 117.586 114.554 0.179 0.000 2.930 405 T HA 0.933 5.283 4.350 0.001 0.000 0.290 405 T C -0.180 174.583 174.700 0.105 0.000 1.052 405 T CA 0.249 62.421 62.100 0.120 0.000 1.017 405 T CB 1.883 70.804 68.868 0.088 0.000 1.137 405 T HN 1.253 nan 8.240 nan 0.000 0.511 406 G N 0.161 109.010 108.800 0.081 0.000 2.328 406 G HA2 0.530 4.490 3.960 0.001 0.000 0.295 406 G HA3 0.530 4.490 3.960 0.001 0.000 0.295 406 G C -0.229 174.706 174.900 0.058 0.000 1.413 406 G CA -0.103 45.036 45.100 0.066 0.000 0.817 406 G HN 0.961 nan 8.290 nan 0.000 0.546 407 G N -0.854 107.975 108.800 0.048 0.000 2.508 407 G HA2 0.692 4.653 3.960 0.001 0.000 0.278 407 G HA3 0.692 4.653 3.960 0.001 0.000 0.278 407 G C 0.606 175.535 174.900 0.049 0.000 1.389 407 G CA 0.504 45.632 45.100 0.047 0.000 1.050 407 G HN 1.726 nan 8.290 nan 0.000 0.522 408 A N -1.014 121.833 122.820 0.045 0.000 2.450 408 A HA 0.544 4.864 4.320 0.001 0.000 0.255 408 A C 0.935 178.540 177.584 0.035 0.000 1.096 408 A CA -0.060 52.002 52.037 0.043 0.000 0.778 408 A CB -0.087 18.936 19.000 0.039 0.000 1.031 408 A HN 0.862 nan 8.150 nan 0.000 0.494 409 R N 0.721 121.242 120.500 0.035 0.000 3.422 409 R HA -0.167 4.174 4.340 0.001 0.000 0.267 409 R C 1.036 177.352 176.300 0.027 0.000 1.074 409 R CA 1.135 57.252 56.100 0.029 0.000 0.718 409 R CB -2.469 27.843 30.300 0.021 0.000 1.157 409 R HN 1.074 nan 8.270 nan 0.000 0.440 410 S N -2.188 113.532 115.700 0.033 0.000 2.535 410 S HA 0.311 4.781 4.470 0.001 0.000 0.214 410 S C 1.453 176.070 174.600 0.027 0.000 0.980 410 S CA 0.310 58.527 58.200 0.029 0.000 0.907 410 S CB 1.142 64.362 63.200 0.033 0.000 0.790 410 S HN 1.126 nan 8.310 nan 0.000 0.510 411 G N 2.711 111.533 108.800 0.035 0.000 2.136 411 G HA2 -0.356 3.604 3.960 0.001 0.000 0.242 411 G HA3 -0.356 3.604 3.960 0.001 0.000 0.242 411 G C 0.692 175.631 174.900 0.065 0.000 0.989 411 G CA 0.446 45.571 45.100 0.040 0.000 0.682 411 G HN 0.721 nan 8.290 nan 0.000 0.522 412 K N 0.142 120.589 120.400 0.077 0.000 2.063 412 K HA -0.053 4.267 4.320 0.001 0.000 0.208 412 K C 2.427 179.106 176.600 0.133 0.000 1.048 412 K CA 2.033 58.389 56.287 0.115 0.000 0.928 412 K CB -0.495 32.074 32.500 0.115 0.000 0.713 412 K HN 0.321 nan 8.250 nan 0.000 0.442 413 S N 1.566 117.331 115.700 0.108 0.000 2.355 413 S HA -0.168 4.303 4.470 0.001 0.000 0.222 413 S C 2.046 176.700 174.600 0.089 0.000 1.031 413 S CA 1.355 59.622 58.200 0.111 0.000 0.993 413 S CB -0.400 62.870 63.200 0.117 0.000 0.859 413 S HN 0.458 nan 8.310 nan 0.000 0.453 414 R N 0.898 121.442 120.500 0.073 0.000 2.117 414 R HA -0.252 4.089 4.340 0.001 0.000 0.243 414 R C 2.272 178.603 176.300 0.051 0.000 1.143 414 R CA 2.052 58.183 56.100 0.051 0.000 0.968 414 R CB -0.445 29.880 30.300 0.042 0.000 0.863 414 R HN 0.586 nan 8.270 nan 0.000 0.444 415 H N -0.285 118.761 119.070 -0.041 0.000 2.372 415 H HA 0.176 4.733 4.556 0.001 0.000 0.301 415 H C 1.820 177.070 175.328 -0.131 0.000 1.065 415 H CA 1.693 57.675 56.048 -0.111 0.000 1.364 415 H CB -0.216 29.464 29.762 -0.136 0.000 1.406 415 H HN 0.335 nan 8.280 nan 0.000 0.521 416 A N 0.738 123.494 122.820 -0.105 0.000 1.940 416 A HA -0.216 4.104 4.320 0.001 0.000 0.219 416 A C 2.172 179.705 177.584 -0.084 0.000 1.176 416 A CA 2.029 53.991 52.037 -0.125 0.000 0.631 416 A CB -0.480 18.538 19.000 0.031 0.000 0.814 416 A HN 0.698 nan 8.150 nan 0.000 0.446 417 E N -0.349 119.863 120.200 0.021 0.000 2.152 417 E HA 0.055 4.406 4.350 0.001 0.000 0.192 417 E C 2.212 178.844 176.600 0.053 0.000 0.983 417 E CA 0.728 57.213 56.400 0.143 0.000 0.818 417 E CB -0.260 29.569 29.700 0.216 0.000 0.758 417 E HN 0.619 nan 8.360 nan 0.000 0.467 418 A N 1.097 123.870 122.820 -0.079 0.000 1.933 418 A HA -0.167 4.154 4.320 0.001 0.000 0.218 418 A C 2.031 179.514 177.584 -0.169 0.000 1.175 418 A CA 0.897 52.864 52.037 -0.116 0.000 0.628 418 A CB -0.400 18.500 19.000 -0.167 0.000 0.814 418 A HN 0.126 nan 8.150 nan 0.000 0.444 419 L N 0.160 121.201 121.223 -0.304 0.000 2.043 419 L HA -0.216 4.125 4.340 0.001 0.000 0.212 419 L C 2.358 179.166 176.870 -0.103 0.000 1.075 419 L CA 1.510 56.180 54.840 -0.284 0.000 0.752 419 L CB -0.829 41.019 42.059 -0.352 0.000 0.891 419 L HN 0.368 nan 8.230 nan 0.000 0.432 420 I N -1.543 119.006 120.570 -0.036 0.000 2.087 420 I HA 0.044 4.215 4.170 0.001 0.000 0.231 420 I C 1.917 178.065 176.117 0.052 0.000 1.058 420 I CA 1.498 62.807 61.300 0.015 0.000 1.328 420 I CB -1.668 36.365 38.000 0.056 0.000 1.079 420 I HN 0.367 nan 8.210 nan 0.000 0.397 421 G N 1.650 110.521 108.800 0.118 0.000 2.754 421 G HA2 -0.238 3.722 3.960 0.001 0.000 0.241 421 G HA3 -0.238 3.722 3.960 0.001 0.000 0.241 421 G C -0.061 174.926 174.900 0.145 0.000 1.281 421 G CA 0.285 45.446 45.100 0.103 0.000 0.971 421 G HN 0.596 nan 8.290 nan 0.000 0.569 422 D N 1.776 122.229 120.400 0.089 0.000 3.139 422 D HA 0.579 5.219 4.640 0.001 0.000 0.268 422 D C 0.406 176.749 176.300 0.070 0.000 1.322 422 D CA 0.621 54.670 54.000 0.083 0.000 0.940 422 D CB -0.053 40.776 40.800 0.049 0.000 1.050 422 D HN 1.289 nan 8.370 nan 0.000 0.503 423 A N 2.642 125.510 122.820 0.079 0.000 2.923 423 A HA 0.483 4.803 4.320 0.001 0.000 0.343 423 A C -1.332 176.289 177.584 0.062 0.000 1.199 423 A CA -1.193 50.868 52.037 0.040 0.000 0.878 423 A CB 0.820 19.818 19.000 -0.003 0.000 1.104 423 A HN 0.174 nan 8.150 nan 0.000 0.483 424 P HA -0.260 nan 4.420 nan 0.000 0.233 424 P C 0.091 177.477 177.300 0.145 0.000 1.141 424 P CA 1.563 64.739 63.100 0.127 0.000 0.951 424 P CB 0.045 31.806 31.700 0.101 0.000 0.778 425 Q N -0.462 119.380 119.800 0.070 0.000 2.314 425 Q HA 0.504 4.845 4.340 0.001 0.000 0.259 425 Q C -0.658 175.293 176.000 -0.082 0.000 0.951 425 Q CA -0.440 55.396 55.803 0.055 0.000 0.909 425 Q CB 2.416 31.188 28.738 0.056 0.000 1.236 425 Q HN -0.038 nan 8.270 nan 0.000 0.444 426 V N 3.758 123.553 119.914 -0.198 0.000 2.971 426 V HA 0.474 4.594 4.120 0.001 0.000 0.309 426 V C -1.366 174.540 176.094 -0.314 0.000 1.130 426 V CA -0.804 61.233 62.300 -0.438 0.000 0.964 426 V CB 2.775 33.925 31.823 -1.121 0.000 1.029 426 V HN 0.670 nan 8.190 nan 0.000 0.427 427 L N 5.212 126.288 121.223 -0.244 0.000 2.305 427 L HA 0.551 4.892 4.340 0.001 0.000 0.284 427 L C -1.699 175.139 176.870 -0.054 0.000 1.013 427 L CA -0.641 54.140 54.840 -0.098 0.000 0.819 427 L CB 1.438 43.462 42.059 -0.058 0.000 1.227 427 L HN 0.866 nan 8.230 nan 0.000 0.417 428 Y N 6.414 126.660 120.300 -0.090 0.000 2.385 428 Y HA 0.448 4.998 4.550 0.001 0.000 0.341 428 Y C -0.284 175.629 175.900 0.021 0.000 0.965 428 Y CA -0.775 57.314 58.100 -0.018 0.000 1.180 428 Y CB 0.784 39.302 38.460 0.097 0.000 1.139 428 Y HN 0.376 nan 8.280 nan 0.000 0.502 429 I N 6.832 127.173 120.570 -0.382 0.000 2.307 429 I HA 0.464 4.634 4.170 0.001 0.000 0.289 429 I C -0.198 175.615 176.117 -0.508 0.000 1.021 429 I CA -0.744 60.372 61.300 -0.308 0.000 1.224 429 I CB 0.777 38.687 38.000 -0.149 0.000 1.376 429 I HN 0.729 nan 8.210 nan 0.000 0.470 430 A N 4.010 126.588 122.820 -0.403 0.000 2.258 430 A HA 0.440 4.761 4.320 0.001 0.000 0.316 430 A C 1.110 178.688 177.584 -0.009 0.000 1.279 430 A CA -0.511 51.362 52.037 -0.273 0.000 0.876 430 A CB 0.570 19.497 19.000 -0.121 0.000 1.170 430 A HN 0.833 nan 8.150 nan 0.000 0.520 431 T N -0.398 114.173 114.554 0.029 0.000 3.051 431 T HA 0.083 4.433 4.350 0.001 0.000 0.269 431 T C 0.656 175.399 174.700 0.072 0.000 1.127 431 T CA 1.105 63.275 62.100 0.117 0.000 1.107 431 T CB -0.585 68.336 68.868 0.089 0.000 0.898 431 T HN 0.830 nan 8.240 nan 0.000 0.517 432 S N -0.391 115.347 115.700 0.064 0.000 2.564 432 S HA 0.481 4.951 4.470 0.001 0.000 0.274 432 S C 0.431 175.080 174.600 0.081 0.000 1.124 432 S CA -1.009 57.217 58.200 0.044 0.000 0.869 432 S CB 2.270 65.473 63.200 0.005 0.000 1.105 432 S HN 0.146 nan 8.310 nan 0.000 0.472 433 Q N 0.692 120.537 119.800 0.076 0.000 2.030 433 Q HA -0.123 4.218 4.340 0.001 0.000 0.204 433 Q C 1.366 177.413 176.000 0.077 0.000 0.986 433 Q CA 2.061 57.912 55.803 0.081 0.000 0.843 433 Q CB -0.713 28.063 28.738 0.064 0.000 0.904 433 Q HN 0.789 nan 8.270 nan 0.000 0.420 434 I N 0.268 120.871 120.570 0.055 0.000 2.290 434 I HA -0.332 3.839 4.170 0.001 0.000 0.253 434 I C 1.967 178.131 176.117 0.078 0.000 1.112 434 I CA 1.394 62.724 61.300 0.049 0.000 1.377 434 I CB -0.441 37.576 38.000 0.028 0.000 1.060 434 I HN 0.264 nan 8.210 nan 0.000 0.428 435 L N -0.677 120.611 121.223 0.108 0.000 2.202 435 L HA -0.074 4.266 4.340 0.001 0.000 0.205 435 L C 2.110 179.148 176.870 0.280 0.000 1.083 435 L CA 0.934 55.882 54.840 0.180 0.000 0.790 435 L CB -0.459 41.709 42.059 0.181 0.000 0.942 435 L HN 0.195 nan 8.230 nan 0.000 0.452 436 D N 0.001 120.541 120.400 0.233 0.000 2.263 436 D HA -0.204 4.436 4.640 0.001 0.000 0.208 436 D C 1.502 177.912 176.300 0.183 0.000 0.971 436 D CA 1.213 55.374 54.000 0.268 0.000 0.867 436 D CB 0.160 41.061 40.800 0.169 0.000 0.929 436 D HN 0.200 nan 8.370 nan 0.000 0.492 437 D N -0.003 120.470 120.400 0.121 0.000 2.162 437 D HA -0.057 4.583 4.640 0.001 0.000 0.205 437 D C 1.903 178.225 176.300 0.038 0.000 0.964 437 D CA 0.649 54.690 54.000 0.068 0.000 0.847 437 D CB -0.264 40.567 40.800 0.052 0.000 0.988 437 D HN 0.394 nan 8.370 nan 0.000 0.480 438 E N -0.117 120.105 120.200 0.037 0.000 2.118 438 E HA -0.188 4.162 4.350 0.001 0.000 0.195 438 E C 1.853 178.411 176.600 -0.071 0.000 0.992 438 E CA 0.749 57.142 56.400 -0.010 0.000 0.804 438 E CB -0.045 29.654 29.700 -0.002 0.000 0.741 438 E HN 0.132 nan 8.360 nan 0.000 0.458 439 M N 0.737 120.282 119.600 -0.093 0.000 2.062 439 M HA -0.062 4.418 4.480 0.001 0.000 0.259 439 M C 2.086 178.311 176.300 -0.126 0.000 1.076 439 M CA 1.753 56.916 55.300 -0.229 0.000 1.122 439 M CB -0.270 31.976 32.600 -0.591 0.000 1.312 439 M HN 0.048 nan 8.290 nan 0.000 0.412 440 A N -0.567 122.234 122.820 -0.032 0.000 2.259 440 A HA 0.153 4.473 4.320 0.001 0.000 0.212 440 A C 2.052 179.614 177.584 -0.037 0.000 1.178 440 A CA 1.538 53.567 52.037 -0.014 0.000 0.734 440 A CB -1.166 17.851 19.000 0.028 0.000 0.774 440 A HN 0.617 nan 8.150 nan 0.000 0.481 441 A N 0.542 123.336 122.820 -0.044 0.000 1.924 441 A HA 0.002 4.323 4.320 0.001 0.000 0.211 441 A C 2.177 179.748 177.584 -0.022 0.000 1.198 441 A CA 0.814 52.839 52.037 -0.019 0.000 0.657 441 A CB -0.224 18.770 19.000 -0.009 0.000 0.852 441 A HN 0.583 nan 8.150 nan 0.000 0.454 442 R N 0.115 120.546 120.500 -0.115 0.000 2.200 442 R HA 0.150 4.490 4.340 0.001 0.000 0.208 442 R C 0.927 177.120 176.300 -0.178 0.000 1.033 442 R CA 1.078 57.055 56.100 -0.205 0.000 1.000 442 R CB -0.571 29.476 30.300 -0.421 0.000 0.906 442 R HN 0.487 nan 8.270 nan 0.000 0.462 443 I N 1.756 122.242 120.570 -0.140 0.000 3.680 443 I HA 0.001 4.171 4.170 0.001 0.000 0.306 443 I C 2.298 178.360 176.117 -0.092 0.000 1.260 443 I CA 0.800 62.044 61.300 -0.093 0.000 1.201 443 I CB -0.028 37.929 38.000 -0.072 0.000 1.009 443 I HN 0.257 nan 8.210 nan 0.000 0.467 444 Q N -0.584 119.127 119.800 -0.148 0.000 2.369 444 Q HA 0.066 4.406 4.340 0.001 0.000 0.254 444 Q C 1.825 177.572 176.000 -0.423 0.000 0.858 444 Q CA 0.297 55.932 55.803 -0.280 0.000 0.961 444 Q CB -0.206 28.315 28.738 -0.362 0.000 1.119 444 Q HN 0.536 nan 8.270 nan 0.000 0.538 445 H N -1.244 117.812 119.070 -0.022 0.000 2.506 445 H HA 0.170 4.726 4.556 0.001 0.000 0.289 445 H C 0.366 175.721 175.328 0.045 0.000 1.009 445 H CA 0.328 56.371 56.048 -0.008 0.000 1.303 445 H CB 0.230 29.969 29.762 -0.038 0.000 1.453 445 H HN 0.512 nan 8.280 nan 0.000 0.526 449 G N 1.151 109.910 108.800 -0.068 0.000 2.459 449 G HA2 0.052 4.013 3.960 0.001 0.000 0.217 449 G HA3 0.052 4.013 3.960 0.001 0.000 0.217 449 G C 1.090 175.882 174.900 -0.180 0.000 1.183 449 G CA 1.753 46.781 45.100 -0.120 0.000 0.776 449 G HN 0.556 nan 8.290 nan 0.000 0.552 450 R N 0.450 120.780 120.500 -0.284 0.000 2.598 450 R HA 0.610 4.950 4.340 0.001 0.000 0.279 450 R C -1.780 174.455 176.300 -0.109 0.000 0.984 450 R CA -1.195 54.763 56.100 -0.237 0.000 0.999 450 R CB -0.182 29.885 30.300 -0.388 0.000 1.114 450 R HN 0.229 nan 8.270 nan 0.000 0.493 451 P HA 0.192 nan 4.420 nan 0.000 0.255 451 P C -0.407 176.939 177.300 0.077 0.000 1.357 451 P CA 0.349 63.460 63.100 0.017 0.000 0.839 451 P CB 0.122 31.837 31.700 0.025 0.000 1.356 452 A N 0.609 123.481 122.820 0.086 0.000 2.276 452 A HA 0.214 4.534 4.320 0.001 0.000 0.300 452 A C -0.143 177.610 177.584 0.283 0.000 1.235 452 A CA -0.421 51.761 52.037 0.241 0.000 0.867 452 A CB -0.286 18.965 19.000 0.418 0.000 1.137 452 A HN 0.210 nan 8.150 nan 0.000 0.527 453 H N 3.498 122.704 119.070 0.227 0.000 2.882 453 H HA 0.148 4.705 4.556 0.001 0.000 0.258 453 H C -1.224 174.254 175.328 0.250 0.000 1.579 453 H CA -0.208 55.951 56.048 0.185 0.000 1.340 453 H CB -0.061 29.760 29.762 0.098 0.000 1.645 453 H HN 0.685 nan 8.280 nan 0.000 0.541 454 W N 3.897 125.056 121.300 -0.235 0.000 2.261 454 W HA 0.284 4.944 4.660 0.001 0.000 0.323 454 W C 0.179 176.571 176.519 -0.211 0.000 1.243 454 W CA -0.477 56.784 57.345 -0.140 0.000 1.210 454 W CB 0.615 30.026 29.460 -0.082 0.000 1.149 454 W HN 0.515 nan 8.180 nan 0.000 0.562 455 R N 1.164 121.704 120.500 0.066 0.000 2.621 455 R HA 0.694 5.034 4.340 0.001 0.000 0.292 455 R C -0.152 176.231 176.300 0.139 0.000 0.969 455 R CA -0.953 55.188 56.100 0.067 0.000 0.887 455 R CB 1.557 31.903 30.300 0.076 0.000 1.180 455 R HN 0.368 nan 8.270 nan 0.000 0.450 456 T N -0.730 113.918 114.554 0.158 0.000 2.950 456 T HA 0.857 5.207 4.350 0.001 0.000 0.288 456 T C -0.766 174.011 174.700 0.128 0.000 1.035 456 T CA -0.694 61.538 62.100 0.221 0.000 1.028 456 T CB 1.866 70.915 68.868 0.301 0.000 1.109 456 T HN 0.808 nan 8.240 nan 0.000 0.514 457 A N 1.814 124.698 122.820 0.107 0.000 2.530 457 A HA 0.540 4.861 4.320 0.001 0.000 0.297 457 A C -0.720 176.887 177.584 0.039 0.000 1.059 457 A CA -0.707 51.365 52.037 0.057 0.000 0.782 457 A CB 1.430 20.446 19.000 0.026 0.000 1.301 457 A HN 0.801 nan 8.150 nan 0.000 0.394 458 E N 1.245 121.479 120.200 0.056 0.000 2.105 458 E HA 0.451 4.802 4.350 0.001 0.000 0.285 458 E C -1.005 175.639 176.600 0.073 0.000 1.055 458 E CA 0.164 56.609 56.400 0.076 0.000 0.843 458 E CB 0.979 30.743 29.700 0.107 0.000 1.067 458 E HN 1.114 nan 8.360 nan 0.000 0.398 459 C N 7.550 126.907 119.300 0.096 0.000 3.199 459 C HA 0.547 5.007 4.460 0.001 0.000 0.392 459 C C -1.553 173.521 174.990 0.140 0.000 1.050 459 C CA -0.631 58.410 59.018 0.039 0.000 1.222 459 C CB 0.376 28.083 27.740 -0.055 0.000 1.595 459 C HN 0.857 nan 8.230 nan 0.000 0.560 460 W N 4.293 125.602 121.300 0.015 0.000 1.187 460 W HA 0.602 5.263 4.660 0.001 0.000 0.297 460 W C -0.308 176.233 176.519 0.038 0.000 0.842 460 W CA -0.620 56.739 57.345 0.023 0.000 2.286 460 W CB -0.586 28.893 29.460 0.033 0.000 1.736 460 W HN 0.825 nan 8.180 nan 0.000 0.507 461 R N 0.584 120.980 120.500 -0.174 0.000 2.808 461 R HA 0.141 4.481 4.340 0.001 0.000 0.254 461 R C -0.846 175.449 176.300 -0.009 0.000 1.145 461 R CA -0.873 55.127 56.100 -0.165 0.000 1.066 461 R CB 0.494 30.530 30.300 -0.440 0.000 1.268 461 R HN 0.379 nan 8.270 nan 0.000 0.447 462 H N 2.277 121.287 119.070 -0.099 0.000 2.880 462 H HA -0.148 4.408 4.556 0.001 0.000 0.304 462 H C 0.895 176.186 175.328 -0.063 0.000 1.259 462 H CA 0.386 56.388 56.048 -0.078 0.000 1.153 462 H CB -0.391 29.313 29.762 -0.097 0.000 1.395 462 H HN 0.409 nan 8.280 nan 0.000 0.420 463 L N 0.656 121.894 121.223 0.026 0.000 2.137 463 L HA -0.207 4.133 4.340 0.001 0.000 0.213 463 L C 2.481 179.360 176.870 0.016 0.000 1.085 463 L CA 2.396 57.245 54.840 0.015 0.000 0.760 463 L CB -1.064 41.001 42.059 0.010 0.000 0.893 463 L HN 0.662 nan 8.230 nan 0.000 0.434 464 D N -2.240 118.170 120.400 0.015 0.000 2.280 464 D HA -0.213 4.428 4.640 0.001 0.000 0.206 464 D C 1.748 178.063 176.300 0.025 0.000 0.988 464 D CA 1.610 55.619 54.000 0.015 0.000 0.886 464 D CB -0.800 40.004 40.800 0.007 0.000 0.914 464 D HN 0.246 nan 8.370 nan 0.000 0.473 465 T N -0.511 114.068 114.554 0.040 0.000 2.821 465 T HA -0.011 4.340 4.350 0.001 0.000 0.267 465 T C 1.498 176.200 174.700 0.003 0.000 1.046 465 T CA 0.724 62.837 62.100 0.022 0.000 1.139 465 T CB -0.015 68.860 68.868 0.012 0.000 0.871 465 T HN 0.058 nan 8.240 nan 0.000 0.454 466 L N 0.382 121.605 121.223 -0.000 0.000 2.262 466 L HA 0.358 4.698 4.340 0.001 0.000 0.197 466 L C 1.156 178.021 176.870 -0.008 0.000 1.073 466 L CA 0.745 55.581 54.840 -0.007 0.000 0.800 466 L CB -0.399 41.652 42.059 -0.012 0.000 0.987 466 L HN 0.215 nan 8.230 nan 0.000 0.470 467 I N 1.512 122.077 120.570 -0.007 0.000 2.737 467 I HA -0.043 4.127 4.170 0.001 0.000 0.293 467 I C 0.708 176.822 176.117 -0.005 0.000 1.056 467 I CA 0.015 61.310 61.300 -0.009 0.000 2.394 467 I CB -1.917 36.079 38.000 -0.006 0.000 1.586 467 I HN 0.319 nan 8.210 nan 0.000 1.074 468 T N -0.408 114.143 114.554 -0.006 0.000 2.810 468 T HA 0.506 4.857 4.350 0.001 0.000 0.277 468 T C 1.035 175.732 174.700 -0.005 0.000 0.973 468 T CA -0.147 61.951 62.100 -0.004 0.000 0.949 468 T CB 2.320 71.186 68.868 -0.003 0.000 1.075 468 T HN 0.370 nan 8.240 nan 0.000 0.537 469 A N -0.530 122.288 122.820 -0.003 0.000 2.303 469 A HA 0.266 4.587 4.320 0.001 0.000 0.217 469 A C 1.449 179.031 177.584 -0.004 0.000 1.205 469 A CA 0.027 52.062 52.037 -0.004 0.000 0.875 469 A CB -0.406 18.592 19.000 -0.002 0.000 0.910 469 A HN 0.784 nan 8.150 nan 0.000 0.501 470 D N 0.147 120.545 120.400 -0.004 0.000 2.352 470 D HA 0.171 4.811 4.640 0.001 0.000 0.232 470 D C -0.006 176.292 176.300 -0.005 0.000 1.055 470 D CA 0.446 54.443 54.000 -0.004 0.000 0.891 470 D CB -0.112 40.686 40.800 -0.003 0.000 0.897 470 D HN 0.453 nan 8.370 nan 0.000 0.529 471 L N -0.203 121.016 121.223 -0.006 0.000 2.322 471 L HA 0.610 4.950 4.340 0.001 0.000 0.279 471 L C 0.526 177.391 176.870 -0.008 0.000 1.036 471 L CA -1.312 53.523 54.840 -0.009 0.000 0.807 471 L CB 1.356 43.407 42.059 -0.014 0.000 1.226 471 L HN -0.258 nan 8.230 nan 0.000 0.433 472 A N 2.787 125.602 122.820 -0.008 0.000 2.407 472 A HA 0.456 4.777 4.320 0.001 0.000 0.248 472 A C -1.725 175.854 177.584 -0.009 0.000 1.082 472 A CA -1.062 50.971 52.037 -0.007 0.000 0.785 472 A CB -0.164 18.833 19.000 -0.005 0.000 1.020 472 A HN 0.659 nan 8.150 nan 0.000 0.489 473 P HA 0.006 nan 4.420 nan 0.000 0.244 473 P C -0.144 177.152 177.300 -0.006 0.000 1.211 473 P CA 1.094 64.191 63.100 -0.005 0.000 0.760 473 P CB 0.173 31.872 31.700 -0.001 0.000 0.961 474 D N -1.397 118.999 120.400 -0.007 0.000 2.366 474 D HA -0.007 4.633 4.640 0.001 0.000 0.205 474 D C 0.295 176.585 176.300 -0.016 0.000 1.022 474 D CA 0.392 54.389 54.000 -0.005 0.000 0.868 474 D CB 0.104 40.903 40.800 -0.000 0.000 0.953 474 D HN 0.127 nan 8.370 nan 0.000 0.514 475 D N 0.591 120.977 120.400 -0.023 0.000 2.304 475 D HA 0.470 5.111 4.640 0.001 0.000 0.247 475 D C -0.123 176.140 176.300 -0.061 0.000 1.089 475 D CA -0.068 53.906 54.000 -0.044 0.000 0.910 475 D CB 1.785 42.562 40.800 -0.039 0.000 1.199 475 D HN 0.003 nan 8.370 nan 0.000 0.426 476 A N 1.529 124.286 122.820 -0.106 0.000 2.423 476 A HA 0.764 5.084 4.320 0.001 0.000 0.304 476 A C -0.651 176.838 177.584 -0.159 0.000 1.104 476 A CA -0.728 51.236 52.037 -0.123 0.000 0.757 476 A CB 1.299 20.214 19.000 -0.141 0.000 1.313 476 A HN 0.531 nan 8.150 nan 0.000 0.423 477 I N 0.899 121.394 120.570 -0.123 0.000 2.545 477 I HA 0.402 4.572 4.170 0.001 0.000 0.292 477 I C -1.446 174.615 176.117 -0.094 0.000 1.040 477 I CA -0.717 60.515 61.300 -0.113 0.000 1.068 477 I CB 1.974 39.934 38.000 -0.067 0.000 1.251 477 I HN 0.470 nan 8.210 nan 0.000 0.424 478 L N 7.162 128.334 121.223 -0.085 0.000 2.345 478 L HA 0.550 4.891 4.340 0.001 0.000 0.274 478 L C -1.300 175.552 176.870 -0.029 0.000 0.999 478 L CA -0.270 54.568 54.840 -0.003 0.000 0.849 478 L CB 1.405 43.532 42.059 0.112 0.000 1.220 478 L HN 0.547 nan 8.230 nan 0.000 0.422 479 L N 4.971 126.176 121.223 -0.030 0.000 2.307 479 L HA 0.715 5.055 4.340 0.001 0.000 0.284 479 L C -0.915 175.938 176.870 -0.029 0.000 1.023 479 L CA -0.141 54.654 54.840 -0.074 0.000 0.810 479 L CB 1.429 43.462 42.059 -0.043 0.000 1.231 479 L HN 0.836 nan 8.230 nan 0.000 0.423 480 E N 4.673 124.823 120.200 -0.082 0.000 2.321 480 E HA 0.363 4.713 4.350 0.001 0.000 0.281 480 E C -2.141 174.453 176.600 -0.010 0.000 0.910 480 E CA -0.762 55.640 56.400 0.004 0.000 0.770 480 E CB 1.837 31.596 29.700 0.099 0.000 1.225 480 E HN 0.692 nan 8.360 nan 0.000 0.417 481 C N 5.622 124.944 119.300 0.036 0.000 2.634 481 C HA 0.441 4.902 4.460 0.001 0.000 0.313 481 C C 1.609 176.641 174.990 0.070 0.000 1.198 481 C CA -0.721 58.334 59.018 0.061 0.000 1.605 481 C CB 0.636 28.419 27.740 0.070 0.000 2.196 481 C HN 0.952 nan 8.230 nan 0.000 0.486 482 I N 3.101 123.718 120.570 0.079 0.000 2.208 482 I HA -0.143 4.028 4.170 0.001 0.000 0.245 482 I C 2.697 178.880 176.117 0.110 0.000 1.097 482 I CA 2.564 63.917 61.300 0.088 0.000 1.363 482 I CB -1.564 36.483 38.000 0.077 0.000 1.051 482 I HN 0.961 nan 8.210 nan 0.000 0.413 483 T N -1.030 113.602 114.554 0.130 0.000 2.788 483 T HA -0.156 4.194 4.350 0.001 0.000 0.268 483 T C 1.768 176.574 174.700 0.178 0.000 1.044 483 T CA 2.134 64.360 62.100 0.211 0.000 1.139 483 T CB -0.895 68.155 68.868 0.303 0.000 0.867 483 T HN 0.400 nan 8.240 nan 0.000 0.454 484 T N 0.803 115.406 114.554 0.082 0.000 2.915 484 T HA 0.144 4.494 4.350 0.001 0.000 0.269 484 T C 1.961 176.619 174.700 -0.069 0.000 1.071 484 T CA 0.927 63.022 62.100 -0.008 0.000 1.132 484 T CB -0.390 68.457 68.868 -0.035 0.000 0.878 484 T HN 0.288 nan 8.240 nan 0.000 0.479 485 M N 0.957 120.568 119.600 0.018 0.000 2.067 485 M HA -0.106 4.374 4.480 0.001 0.000 0.260 485 M C 2.310 178.643 176.300 0.056 0.000 1.069 485 M CA 1.512 56.848 55.300 0.060 0.000 1.117 485 M CB -0.408 32.287 32.600 0.158 0.000 1.334 485 M HN 0.144 nan 8.290 nan 0.000 0.407 486 V N 0.459 120.446 119.914 0.122 0.000 2.231 486 V HA -0.336 3.784 4.120 0.001 0.000 0.248 486 V C 2.291 178.473 176.094 0.145 0.000 1.054 486 V CA 2.564 64.967 62.300 0.170 0.000 1.015 486 V CB -1.602 30.380 31.823 0.266 0.000 0.638 486 V HN 0.581 nan 8.190 nan 0.000 0.444 487 T N 0.208 114.843 114.554 0.135 0.000 2.699 487 T HA -0.248 4.103 4.350 0.001 0.000 0.268 487 T C 1.774 176.519 174.700 0.075 0.000 1.036 487 T CA 1.809 63.950 62.100 0.068 0.000 1.147 487 T CB -0.515 68.325 68.868 -0.047 0.000 0.862 487 T HN 0.425 nan 8.240 nan 0.000 0.446 488 N N 1.449 120.058 118.700 -0.152 0.000 2.025 488 N HA 0.009 4.749 4.740 0.001 0.000 0.194 488 N C 1.955 177.345 175.510 -0.201 0.000 1.044 488 N CA 0.976 53.760 53.050 -0.443 0.000 0.851 488 N CB -0.753 36.869 38.487 -1.443 0.000 1.036 488 N HN 0.341 nan 8.380 nan 0.000 0.422 489 L N 0.828 122.021 121.223 -0.050 0.000 2.043 489 L HA -0.184 4.157 4.340 0.001 0.000 0.212 489 L C 2.366 179.257 176.870 0.034 0.000 1.075 489 L CA 0.890 55.825 54.840 0.158 0.000 0.752 489 L CB -0.591 41.584 42.059 0.193 0.000 0.891 489 L HN 0.194 nan 8.230 nan 0.000 0.432 490 L N -1.167 120.048 121.223 -0.014 0.000 1.990 490 L HA -0.279 4.061 4.340 0.001 0.000 0.213 490 L C 2.652 179.306 176.870 -0.360 0.000 1.072 490 L CA 1.676 56.425 54.840 -0.151 0.000 0.755 490 L CB -0.516 41.474 42.059 -0.116 0.000 0.889 490 L HN 0.108 nan 8.230 nan 0.000 0.432 491 F N -0.258 119.715 119.950 0.039 0.000 2.095 491 F HA -0.271 4.256 4.527 0.001 0.000 0.298 491 F C 2.549 178.327 175.800 -0.036 0.000 1.104 491 F CA 1.584 59.630 58.000 0.078 0.000 1.232 491 F CB -0.807 38.243 39.000 0.083 0.000 0.987 491 F HN 0.062 nan 8.300 nan 0.000 0.475 492 A N -0.423 122.486 122.820 0.149 0.000 1.930 492 A HA -0.022 4.299 4.320 0.001 0.000 0.215 492 A C 2.254 179.802 177.584 -0.060 0.000 1.176 492 A CA 0.876 52.976 52.037 0.106 0.000 0.632 492 A CB -0.857 18.289 19.000 0.244 0.000 0.819 492 A HN 0.337 nan 8.150 nan 0.000 0.445 493 L N -0.614 120.524 121.223 -0.142 0.000 2.056 493 L HA -0.129 4.211 4.340 0.001 0.000 0.207 493 L C 2.730 179.296 176.870 -0.507 0.000 1.078 493 L CA 1.423 56.115 54.840 -0.247 0.000 0.749 493 L CB -0.912 41.016 42.059 -0.217 0.000 0.901 493 L HN 0.516 nan 8.230 nan 0.000 0.433 494 G N -0.908 107.338 108.800 -0.924 0.000 2.498 494 G HA2 0.145 4.106 3.960 0.001 0.000 0.219 494 G HA3 0.145 4.106 3.960 0.001 0.000 0.219 494 G C 1.018 175.415 174.900 -0.838 0.000 1.119 494 G CA 0.677 44.685 45.100 -1.820 0.000 0.766 494 G HN 0.602 nan 8.290 nan 0.000 0.552 495 G N 0.632 109.221 108.800 -0.351 0.000 2.562 495 G HA2 -0.227 3.733 3.960 0.001 0.000 0.250 495 G HA3 -0.227 3.733 3.960 0.001 0.000 0.250 495 G C 0.399 175.360 174.900 0.102 0.000 1.269 495 G CA 0.314 45.365 45.100 -0.081 0.000 0.919 495 G HN 0.814 nan 8.290 nan 0.000 0.574 496 E N 0.922 121.188 120.200 0.111 0.000 2.296 496 E HA 0.346 4.696 4.350 0.001 0.000 0.196 496 E C 0.486 177.206 176.600 0.200 0.000 1.143 496 E CA -0.200 56.292 56.400 0.153 0.000 1.145 496 E CB 0.003 29.759 29.700 0.093 0.000 1.215 496 E HN 0.347 nan 8.360 nan 0.000 0.447 497 N N 0.925 119.822 118.700 0.329 0.000 2.459 497 N HA 0.139 4.879 4.740 0.001 0.000 0.288 497 N C -0.879 174.881 175.510 0.417 0.000 1.186 497 N CA -0.732 52.558 53.050 0.400 0.000 0.917 497 N CB 0.948 39.768 38.487 0.555 0.000 1.219 497 N HN 0.073 nan 8.380 nan 0.000 0.525 498 D N 0.670 121.141 120.400 0.117 0.000 2.348 498 D HA 0.161 4.802 4.640 0.001 0.000 0.253 498 D C -1.617 174.293 176.300 -0.650 0.000 1.161 498 D CA -1.686 52.221 54.000 -0.156 0.000 0.876 498 D CB 1.124 41.870 40.800 -0.090 0.000 1.160 498 D HN 0.170 nan 8.370 nan 0.000 0.459 499 P HA -0.152 nan 4.420 nan 0.000 0.221 499 P C 0.849 177.716 177.300 -0.722 0.000 1.141 499 P CA 0.891 63.012 63.100 -1.631 0.000 0.794 499 P CB 0.417 31.505 31.700 -1.020 0.000 0.764 500 E N -0.031 119.935 120.200 -0.389 0.000 2.208 500 E HA -0.136 4.214 4.350 0.001 0.000 0.193 500 E C 1.254 177.804 176.600 -0.083 0.000 0.988 500 E CA 0.644 56.959 56.400 -0.142 0.000 0.828 500 E CB -0.303 29.349 29.700 -0.080 0.000 0.763 500 E HN 0.357 nan 8.360 nan 0.000 0.478 501 Q N -0.058 119.671 119.800 -0.119 0.000 2.769 501 Q HA 0.156 4.496 4.340 0.001 0.000 0.375 501 Q C -1.288 174.834 176.000 0.204 0.000 0.996 501 Q CA -0.547 55.274 55.803 0.029 0.000 1.042 501 Q CB 0.039 28.806 28.738 0.048 0.000 1.329 501 Q HN -0.016 nan 8.270 nan 0.000 0.427 502 W N 0.752 121.901 121.300 -0.251 0.000 2.781 502 W HA 0.393 5.054 4.660 0.001 0.000 0.345 502 W C -0.129 176.127 176.519 -0.438 0.000 1.085 502 W CA -1.162 55.912 57.345 -0.451 0.000 1.198 502 W CB 1.466 30.417 29.460 -0.849 0.000 1.423 502 W HN 0.261 nan 8.180 nan 0.000 0.532 503 D N 1.810 122.103 120.400 -0.179 0.000 2.564 503 D HA 0.052 4.693 4.640 0.001 0.000 0.226 503 D C 0.648 176.866 176.300 -0.136 0.000 1.149 503 D CA -0.114 53.813 54.000 -0.121 0.000 0.994 503 D CB 0.113 40.852 40.800 -0.102 0.000 1.029 503 D HN 0.258 nan 8.370 nan 0.000 0.517 504 Y N 0.899 121.163 120.300 -0.059 0.000 2.384 504 Y HA -0.190 4.361 4.550 0.001 0.000 0.289 504 Y C 2.396 178.264 175.900 -0.055 0.000 1.152 504 Y CA 1.011 59.038 58.100 -0.122 0.000 1.258 504 Y CB -0.185 38.036 38.460 -0.398 0.000 0.979 504 Y HN 0.414 nan 8.280 nan 0.000 0.549 505 A N -0.363 122.522 122.820 0.108 0.000 1.930 505 A HA 0.059 4.379 4.320 0.001 0.000 0.215 505 A C 2.383 179.987 177.584 0.033 0.000 1.176 505 A CA 1.314 53.395 52.037 0.073 0.000 0.632 505 A CB -0.915 18.122 19.000 0.062 0.000 0.819 505 A HN 0.352 nan 8.150 nan 0.000 0.445 506 A N -0.506 122.316 122.820 0.003 0.000 1.930 506 A HA 0.052 4.373 4.320 0.001 0.000 0.215 506 A C 2.205 179.765 177.584 -0.040 0.000 1.176 506 A CA 1.389 53.411 52.037 -0.025 0.000 0.632 506 A CB -0.485 18.487 19.000 -0.047 0.000 0.819 506 A HN 0.485 nan 8.150 nan 0.000 0.445 507 M N -0.778 118.786 119.600 -0.059 0.000 2.117 507 M HA -0.180 4.300 4.480 0.001 0.000 0.262 507 M C 2.134 178.428 176.300 -0.010 0.000 1.065 507 M CA 2.046 57.301 55.300 -0.075 0.000 1.114 507 M CB -0.478 32.048 32.600 -0.124 0.000 1.361 507 M HN 0.646 nan 8.290 nan 0.000 0.408 508 E N 0.853 121.071 120.200 0.030 0.000 2.097 508 E HA -0.231 4.119 4.350 0.001 0.000 0.196 508 E C 2.012 178.625 176.600 0.021 0.000 1.000 508 E CA 1.596 58.022 56.400 0.044 0.000 0.804 508 E CB 0.013 29.748 29.700 0.059 0.000 0.740 508 E HN 0.371 nan 8.360 nan 0.000 0.454 509 R N -0.260 120.245 120.500 0.008 0.000 2.066 509 R HA -0.076 4.265 4.340 0.001 0.000 0.232 509 R C 2.477 178.774 176.300 -0.006 0.000 1.131 509 R CA 1.141 57.240 56.100 -0.000 0.000 0.955 509 R CB -0.384 29.913 30.300 -0.006 0.000 0.851 509 R HN 0.284 nan 8.270 nan 0.000 0.432 510 A N 1.296 124.108 122.820 -0.013 0.000 1.902 510 A HA -0.154 4.166 4.320 0.001 0.000 0.217 510 A C 2.135 179.720 177.584 0.001 0.000 1.181 510 A CA 1.243 53.271 52.037 -0.015 0.000 0.623 510 A CB -0.524 18.460 19.000 -0.026 0.000 0.818 510 A HN 0.195 nan 8.150 nan 0.000 0.443 511 I N -0.152 120.427 120.570 0.016 0.000 2.226 511 I HA -0.257 3.913 4.170 0.001 0.000 0.245 511 I C 1.912 178.044 176.117 0.025 0.000 1.100 511 I CA 1.589 62.911 61.300 0.037 0.000 1.374 511 I CB -0.670 37.358 38.000 0.048 0.000 1.057 511 I HN 0.260 nan 8.210 nan 0.000 0.413 512 D N 1.149 121.558 120.400 0.014 0.000 2.116 512 D HA -0.197 4.443 4.640 0.001 0.000 0.193 512 D C 1.752 178.050 176.300 -0.003 0.000 0.998 512 D CA 1.340 55.344 54.000 0.007 0.000 0.836 512 D CB -0.417 40.384 40.800 0.003 0.000 0.951 512 D HN 0.321 nan 8.370 nan 0.000 0.449 513 D N 0.560 120.953 120.400 -0.011 0.000 2.108 513 D HA -0.179 4.462 4.640 0.001 0.000 0.190 513 D C 2.001 178.280 176.300 -0.035 0.000 0.995 513 D CA 1.075 55.059 54.000 -0.027 0.000 0.834 513 D CB -0.451 40.328 40.800 -0.036 0.000 0.967 513 D HN 0.206 nan 8.370 nan 0.000 0.446 514 E N -0.019 120.163 120.200 -0.030 0.000 2.130 514 E HA -0.162 4.189 4.350 0.001 0.000 0.196 514 E C 2.091 178.684 176.600 -0.012 0.000 0.998 514 E CA 0.540 56.920 56.400 -0.032 0.000 0.806 514 E CB -0.051 29.650 29.700 0.001 0.000 0.738 514 E HN 0.192 nan 8.360 nan 0.000 0.459 515 I N 0.339 120.912 120.570 0.005 0.000 2.179 515 I HA -0.230 3.941 4.170 0.001 0.000 0.242 515 I C 2.207 178.323 176.117 -0.002 0.000 1.088 515 I CA 1.331 62.638 61.300 0.011 0.000 1.357 515 I CB -1.112 36.898 38.000 0.017 0.000 1.051 515 I HN 0.171 nan 8.210 nan 0.000 0.409 516 Q N 0.447 120.240 119.800 -0.011 0.000 2.170 516 Q HA -0.077 4.263 4.340 0.001 0.000 0.203 516 Q C 2.239 178.225 176.000 -0.023 0.000 0.976 516 Q CA 1.271 57.064 55.803 -0.016 0.000 0.858 516 Q CB -0.182 28.545 28.738 -0.019 0.000 0.907 516 Q HN 0.497 nan 8.270 nan 0.000 0.433 517 I N -0.590 119.957 120.570 -0.038 0.000 2.163 517 I HA -0.250 3.921 4.170 0.001 0.000 0.240 517 I C 1.926 178.024 176.117 -0.031 0.000 1.081 517 I CA 0.569 61.839 61.300 -0.051 0.000 1.353 517 I CB -0.366 37.578 38.000 -0.094 0.000 1.054 517 I HN 0.269 nan 8.210 nan 0.000 0.407 518 L N 1.468 122.679 121.223 -0.020 0.000 1.989 518 L HA -0.216 4.124 4.340 0.001 0.000 0.211 518 L C 2.357 179.226 176.870 -0.002 0.000 1.071 518 L CA 1.946 56.783 54.840 -0.005 0.000 0.749 518 L CB -0.760 41.304 42.059 0.009 0.000 0.890 518 L HN 0.151 nan 8.230 nan 0.000 0.431 519 I N -0.369 120.201 120.570 -0.001 0.000 2.264 519 I HA -0.320 3.851 4.170 0.001 0.000 0.248 519 I C 2.535 178.651 176.117 -0.002 0.000 1.111 519 I CA 1.165 62.466 61.300 0.002 0.000 1.382 519 I CB -0.788 37.213 38.000 0.002 0.000 1.060 519 I HN 0.407 nan 8.210 nan 0.000 0.418 520 A N 0.964 123.779 122.820 -0.008 0.000 1.855 520 A HA -0.082 4.239 4.320 0.001 0.000 0.215 520 A C 2.591 180.171 177.584 -0.007 0.000 1.191 520 A CA 1.621 53.652 52.037 -0.009 0.000 0.613 520 A CB -0.851 18.140 19.000 -0.016 0.000 0.829 520 A HN 0.400 nan 8.150 nan 0.000 0.442 521 A N -1.262 121.553 122.820 -0.009 0.000 2.024 521 A HA -0.197 4.124 4.320 0.001 0.000 0.220 521 A C 2.216 179.799 177.584 -0.003 0.000 1.164 521 A CA 1.703 53.736 52.037 -0.006 0.000 0.643 521 A CB -1.245 17.752 19.000 -0.006 0.000 0.806 521 A HN 0.591 nan 8.150 nan 0.000 0.451 522 C N -0.504 118.795 119.300 -0.001 0.000 2.432 522 C HA -0.086 4.374 4.460 0.001 0.000 0.280 522 C C 2.848 177.840 174.990 0.002 0.000 1.353 522 C CA 1.171 60.190 59.018 0.002 0.000 1.766 522 C CB -1.194 26.550 27.740 0.006 0.000 1.924 522 C HN 0.738 nan 8.230 nan 0.000 0.509 523 Q N 0.334 120.135 119.800 0.001 0.000 2.187 523 Q HA -0.046 4.294 4.340 0.001 0.000 0.199 523 Q C 1.807 177.807 176.000 0.000 0.000 0.957 523 Q CA 0.797 56.601 55.803 0.001 0.000 0.857 523 Q CB -0.252 28.486 28.738 -0.000 0.000 0.929 523 Q HN 0.710 nan 8.270 nan 0.000 0.453 524 R N 0.053 120.553 120.500 -0.001 0.000 2.317 524 R HA 0.207 4.547 4.340 0.001 0.000 0.208 524 R C 0.431 176.730 176.300 -0.002 0.000 0.914 524 R CA -0.105 55.993 56.100 -0.002 0.000 1.060 524 R CB 0.066 30.364 30.300 -0.002 0.000 1.015 524 R HN 0.072 nan 8.270 nan 0.000 0.498 525 C N 3.027 122.325 119.300 -0.002 0.000 2.307 525 C HA 0.411 4.872 4.460 0.001 0.000 0.340 525 C C -1.282 173.706 174.990 -0.003 0.000 1.275 525 C CA -2.109 56.907 59.018 -0.004 0.000 1.811 525 C CB 1.166 28.902 27.740 -0.006 0.000 2.372 525 C HN 0.256 nan 8.230 nan 0.000 0.531 526 P HA 0.127 nan 4.420 nan 0.000 0.227 526 P C 0.380 177.678 177.300 -0.005 0.000 1.161 526 P CA 0.689 63.787 63.100 -0.003 0.000 0.788 526 P CB -0.049 31.649 31.700 -0.003 0.000 0.822 527 A N 0.526 123.341 122.820 -0.010 0.000 2.332 527 A HA 0.210 4.530 4.320 0.001 0.000 0.258 527 A C 0.380 177.955 177.584 -0.015 0.000 1.087 527 A CA -0.405 51.622 52.037 -0.016 0.000 0.802 527 A CB -0.011 18.973 19.000 -0.026 0.000 1.042 527 A HN -0.076 nan 8.150 nan 0.000 0.489 528 K N 0.890 121.278 120.400 -0.020 0.000 2.383 528 K HA 0.383 4.703 4.320 0.001 0.000 0.286 528 K C -1.330 175.255 176.600 -0.024 0.000 1.051 528 K CA 0.077 56.355 56.287 -0.015 0.000 0.974 528 K CB 0.327 32.817 32.500 -0.016 0.000 0.968 528 K HN 0.386 nan 8.250 nan 0.000 0.475 529 V N 5.290 125.200 119.914 -0.007 0.000 2.407 529 V HA 0.252 4.372 4.120 0.001 0.000 0.291 529 V C -0.502 175.600 176.094 0.014 0.000 1.018 529 V CA -0.868 61.428 62.300 -0.007 0.000 0.842 529 V CB 1.831 33.653 31.823 -0.002 0.000 0.996 529 V HN 0.456 nan 8.190 nan 0.000 0.426 530 V N 6.666 126.586 119.914 0.009 0.000 2.459 530 V HA 0.539 4.660 4.120 0.001 0.000 0.295 530 V C -0.352 175.768 176.094 0.043 0.000 1.029 530 V CA -0.493 61.829 62.300 0.035 0.000 0.874 530 V CB 1.923 33.760 31.823 0.024 0.000 0.985 530 V HN 0.599 nan 8.190 nan 0.000 0.438 531 L N 5.689 126.952 121.223 0.066 0.000 2.341 531 L HA 0.627 4.967 4.340 0.001 0.000 0.278 531 L C -0.683 176.241 176.870 0.089 0.000 1.005 531 L CA -0.812 54.068 54.840 0.066 0.000 0.818 531 L CB 2.020 44.114 42.059 0.059 0.000 1.259 531 L HN 0.304 nan 8.230 nan 0.000 0.418 532 V N 2.187 122.152 119.914 0.085 0.000 2.427 532 V HA 0.566 4.687 4.120 0.001 0.000 0.286 532 V C 0.211 176.361 176.094 0.093 0.000 1.034 532 V CA -0.137 62.223 62.300 0.101 0.000 0.893 532 V CB 1.787 33.676 31.823 0.109 0.000 0.982 532 V HN 0.855 nan 8.190 nan 0.000 0.452 533 T N 3.979 118.591 114.554 0.097 0.000 2.804 533 T HA 0.478 4.828 4.350 0.001 0.000 0.290 533 T C -0.998 173.755 174.700 0.088 0.000 1.099 533 T CA -0.621 61.532 62.100 0.088 0.000 1.011 533 T CB 1.791 70.706 68.868 0.078 0.000 1.291 533 T HN 0.737 nan 8.240 nan 0.000 0.523 534 N N 1.366 120.117 118.700 0.085 0.000 2.240 534 N HA 0.320 5.060 4.740 0.001 0.000 0.302 534 N C -1.475 174.073 175.510 0.063 0.000 1.106 534 N CA -0.653 52.445 53.050 0.081 0.000 0.778 534 N CB 1.855 40.403 38.487 0.101 0.000 1.431 534 N HN 0.444 nan 8.380 nan 0.000 0.479 535 E N 1.728 121.960 120.200 0.054 0.000 2.167 535 E HA 0.161 4.511 4.350 0.001 0.000 0.284 535 E C 0.254 176.878 176.600 0.039 0.000 1.016 535 E CA -0.228 56.193 56.400 0.034 0.000 0.817 535 E CB 1.321 31.041 29.700 0.032 0.000 1.080 535 E HN 0.474 nan 8.360 nan 0.000 0.397 536 V N 0.762 120.690 119.914 0.023 0.000 3.166 536 V HA 0.483 4.603 4.120 0.001 0.000 0.332 536 V C 0.836 176.937 176.094 0.012 0.000 1.434 536 V CA 0.234 62.559 62.300 0.043 0.000 1.121 536 V CB 0.800 32.680 31.823 0.095 0.000 1.062 536 V HN 0.496 nan 8.190 nan 0.000 0.489 537 G N 0.431 109.225 108.800 -0.010 0.000 3.575 537 G HA2 0.388 4.349 3.960 0.001 0.000 0.273 537 G HA3 0.388 4.349 3.960 0.001 0.000 0.273 537 G C 0.546 175.440 174.900 -0.011 0.000 1.053 537 G CA -0.134 44.953 45.100 -0.021 0.000 0.803 537 G HN 0.455 nan 8.290 nan 0.000 0.528 538 M N 1.162 120.762 119.600 0.000 0.000 2.475 538 M HA 0.309 4.789 4.480 0.001 0.000 0.283 538 M C 1.200 177.502 176.300 0.003 0.000 1.165 538 M CA -0.208 55.092 55.300 -0.000 0.000 0.976 538 M CB 1.365 33.966 32.600 0.002 0.000 1.428 538 M HN 0.140 nan 8.290 nan 0.000 0.495 539 G N 0.174 108.977 108.800 0.004 0.000 2.795 539 G HA2 0.613 4.573 3.960 0.001 0.000 0.267 539 G HA3 0.613 4.573 3.960 0.001 0.000 0.267 539 G C -0.561 174.339 174.900 -0.001 0.000 1.362 539 G CA -0.598 44.506 45.100 0.006 0.000 1.048 539 G HN 0.019 nan 8.290 nan 0.000 0.547 540 I N 0.145 120.715 120.570 -0.000 0.000 2.713 540 I HA 0.195 4.366 4.170 0.001 0.000 0.300 540 I C 0.374 176.486 176.117 -0.009 0.000 1.009 540 I CA -0.298 60.998 61.300 -0.006 0.000 1.305 540 I CB 1.875 39.872 38.000 -0.004 0.000 1.430 540 I HN 0.003 nan 8.210 nan 0.000 0.546 541 V N 7.037 126.940 119.914 -0.018 0.000 2.425 541 V HA 0.046 4.166 4.120 0.001 0.000 0.276 541 V C -1.835 174.245 176.094 -0.023 0.000 1.017 541 V CA -1.102 61.182 62.300 -0.027 0.000 1.062 541 V CB -0.433 31.367 31.823 -0.039 0.000 0.997 541 V HN 0.630 nan 8.190 nan 0.000 0.476 542 P HA 0.023 nan 4.420 nan 0.000 0.266 542 P C 0.641 177.928 177.300 -0.023 0.000 1.186 542 P CA 0.012 63.106 63.100 -0.010 0.000 0.767 542 P CB 0.993 32.696 31.700 0.006 0.000 0.820 543 E N 1.676 121.867 120.200 -0.014 0.000 2.086 543 E HA -0.096 4.255 4.350 0.001 0.000 0.190 543 E C 0.778 177.369 176.600 -0.016 0.000 0.975 543 E CA 0.355 56.746 56.400 -0.016 0.000 0.813 543 E CB -0.370 29.324 29.700 -0.009 0.000 0.768 543 E HN 0.558 nan 8.360 nan 0.000 0.457 544 N N 0.083 118.779 118.700 -0.007 0.000 2.374 544 N HA -0.080 4.661 4.740 0.001 0.000 0.241 544 N C 0.788 176.294 175.510 -0.007 0.000 1.262 544 N CA 1.220 54.269 53.050 -0.001 0.000 0.880 544 N CB 0.845 39.336 38.487 0.006 0.000 1.105 544 N HN 0.131 nan 8.380 nan 0.000 0.438 545 R N 2.506 123.012 120.500 0.009 0.000 2.057 545 R HA 0.070 4.410 4.340 0.001 0.000 0.224 545 R C 2.474 178.815 176.300 0.070 0.000 1.136 545 R CA 1.377 57.493 56.100 0.026 0.000 0.968 545 R CB -1.568 28.777 30.300 0.076 0.000 0.863 545 R HN 0.699 nan 8.270 nan 0.000 0.433 546 L N 0.355 121.637 121.223 0.099 0.000 1.990 546 L HA -0.167 4.173 4.340 0.001 0.000 0.213 546 L C 3.050 180.003 176.870 0.139 0.000 1.072 546 L CA 2.073 57.000 54.840 0.145 0.000 0.755 546 L CB -0.443 41.669 42.059 0.088 0.000 0.889 546 L HN 0.511 nan 8.230 nan 0.000 0.432 547 A N -0.534 122.347 122.820 0.103 0.000 1.903 547 A HA -0.340 3.981 4.320 0.001 0.000 0.219 547 A C 2.362 180.010 177.584 0.107 0.000 1.191 547 A CA 2.327 54.446 52.037 0.137 0.000 0.638 547 A CB -0.727 18.318 19.000 0.076 0.000 0.823 547 A HN 0.455 nan 8.150 nan 0.000 0.451 548 R N -1.788 118.689 120.500 -0.038 0.000 2.091 548 R HA -0.171 4.169 4.340 0.001 0.000 0.238 548 R C 2.125 178.273 176.300 -0.252 0.000 1.136 548 R CA 1.999 57.995 56.100 -0.174 0.000 0.959 548 R CB -0.378 29.740 30.300 -0.302 0.000 0.856 548 R HN 0.810 nan 8.270 nan 0.000 0.437 549 H N -1.635 117.327 119.070 -0.181 0.000 2.333 549 H HA -0.118 4.438 4.556 0.001 0.000 0.302 549 H C 1.653 176.918 175.328 -0.105 0.000 1.075 549 H CA 1.748 57.643 56.048 -0.256 0.000 1.348 549 H CB -0.189 29.184 29.762 -0.650 0.000 1.393 549 H HN 0.160 nan 8.280 nan 0.000 0.509 550 F N 1.977 121.955 119.950 0.047 0.000 2.087 550 F HA -0.296 4.232 4.527 0.001 0.000 0.299 550 F C 2.591 178.406 175.800 0.024 0.000 1.100 550 F CA 1.902 59.933 58.000 0.051 0.000 1.226 550 F CB -0.304 38.728 39.000 0.053 0.000 0.983 550 F HN -0.067 nan 8.300 nan 0.000 0.479 551 R N 0.171 120.488 120.500 -0.304 0.000 2.083 551 R HA -0.185 4.156 4.340 0.001 0.000 0.237 551 R C 1.984 178.111 176.300 -0.287 0.000 1.137 551 R CA 2.165 58.068 56.100 -0.329 0.000 0.951 551 R CB -0.601 29.641 30.300 -0.097 0.000 0.851 551 R HN 0.293 nan 8.270 nan 0.000 0.434 552 D N 0.350 120.634 120.400 -0.193 0.000 2.077 552 D HA -0.124 4.517 4.640 0.001 0.000 0.196 552 D C 1.982 178.201 176.300 -0.135 0.000 0.986 552 D CA 1.500 55.419 54.000 -0.135 0.000 0.829 552 D CB -0.247 40.497 40.800 -0.093 0.000 0.983 552 D HN 0.262 nan 8.370 nan 0.000 0.453 553 I N 1.172 121.670 120.570 -0.120 0.000 2.151 553 I HA -0.312 3.859 4.170 0.001 0.000 0.243 553 I C 2.440 178.460 176.117 -0.162 0.000 1.080 553 I CA 1.220 62.467 61.300 -0.089 0.000 1.339 553 I CB -0.346 37.637 38.000 -0.029 0.000 1.039 553 I HN -0.061 nan 8.210 nan 0.000 0.409 554 A N 0.959 123.563 122.820 -0.359 0.000 1.940 554 A HA -0.158 4.162 4.320 0.001 0.000 0.219 554 A C 2.428 179.885 177.584 -0.211 0.000 1.176 554 A CA 2.056 53.859 52.037 -0.390 0.000 0.631 554 A CB -1.368 17.119 19.000 -0.855 0.000 0.814 554 A HN 0.493 nan 8.150 nan 0.000 0.446 555 G N -0.874 107.808 108.800 -0.196 0.000 2.403 555 G HA2 -0.156 3.805 3.960 0.001 0.000 0.216 555 G HA3 -0.156 3.805 3.960 0.001 0.000 0.216 555 G C 1.754 176.611 174.900 -0.071 0.000 1.154 555 G CA 0.711 45.743 45.100 -0.113 0.000 0.784 555 G HN 0.569 nan 8.290 nan 0.000 0.538 556 R N -0.163 120.296 120.500 -0.068 0.000 2.090 556 R HA 0.043 4.383 4.340 0.001 0.000 0.228 556 R C 2.576 178.859 176.300 -0.027 0.000 1.110 556 R CA 0.815 56.892 56.100 -0.039 0.000 0.973 556 R CB -0.407 29.875 30.300 -0.030 0.000 0.869 556 R HN 0.280 nan 8.270 nan 0.000 0.440 557 V N 1.954 121.849 119.914 -0.031 0.000 2.407 557 V HA -0.229 3.892 4.120 0.001 0.000 0.248 557 V C 1.582 177.673 176.094 -0.005 0.000 1.055 557 V CA 1.693 63.986 62.300 -0.011 0.000 1.049 557 V CB -0.518 31.300 31.823 -0.008 0.000 0.662 557 V HN 0.310 nan 8.190 nan 0.000 0.455 558 N N 0.055 118.746 118.700 -0.014 0.000 2.309 558 N HA -0.150 4.590 4.740 0.001 0.000 0.182 558 N C 1.902 177.412 175.510 -0.001 0.000 1.018 558 N CA 1.067 54.116 53.050 -0.002 0.000 0.876 558 N CB -0.263 38.221 38.487 -0.005 0.000 0.972 558 N HN 0.615 nan 8.380 nan 0.000 0.434 559 Q N 0.097 119.891 119.800 -0.010 0.000 2.079 559 Q HA 0.023 4.363 4.340 0.001 0.000 0.200 559 Q C 1.982 177.980 176.000 -0.004 0.000 0.974 559 Q CA 0.778 56.576 55.803 -0.008 0.000 0.840 559 Q CB 0.035 28.765 28.738 -0.013 0.000 0.898 559 Q HN 0.293 nan 8.270 nan 0.000 0.430 560 R N 0.633 121.132 120.500 -0.002 0.000 2.082 560 R HA -0.137 4.203 4.340 0.001 0.000 0.234 560 R C 2.425 178.728 176.300 0.006 0.000 1.136 560 R CA 1.329 57.430 56.100 0.001 0.000 0.935 560 R CB -0.690 29.612 30.300 0.003 0.000 0.842 560 R HN 0.261 nan 8.270 nan 0.000 0.430 561 L N 0.302 121.532 121.223 0.011 0.000 1.978 561 L HA -0.267 4.074 4.340 0.001 0.000 0.218 561 L C 2.775 179.656 176.870 0.018 0.000 1.075 561 L CA 1.698 56.549 54.840 0.019 0.000 0.767 561 L CB -0.922 41.154 42.059 0.027 0.000 0.890 561 L HN 0.270 nan 8.230 nan 0.000 0.434 562 A N -0.008 122.821 122.820 0.015 0.000 1.927 562 A HA -0.291 4.030 4.320 0.001 0.000 0.220 562 A C 2.502 180.087 177.584 0.002 0.000 1.185 562 A CA 2.373 54.416 52.037 0.010 0.000 0.639 562 A CB -0.864 18.138 19.000 0.003 0.000 0.820 562 A HN 0.500 nan 8.150 nan 0.000 0.451 563 A N -0.745 122.075 122.820 -0.000 0.000 1.930 563 A HA 0.272 4.593 4.320 0.001 0.000 0.217 563 A C 2.347 179.930 177.584 -0.001 0.000 1.175 563 A CA 1.809 53.844 52.037 -0.003 0.000 0.627 563 A CB -0.747 18.251 19.000 -0.004 0.000 0.815 563 A HN 1.159 nan 8.150 nan 0.000 0.443 564 A N -0.750 122.073 122.820 0.004 0.000 2.208 564 A HA 0.587 4.907 4.320 0.001 0.000 0.209 564 A C 1.287 178.877 177.584 0.011 0.000 1.161 564 A CA 0.676 52.717 52.037 0.006 0.000 0.782 564 A CB -0.699 18.305 19.000 0.008 0.000 0.816 564 A HN 0.887 nan 8.150 nan 0.000 0.477 565 A N 0.139 122.967 122.820 0.014 0.000 2.388 565 A HA 0.420 4.740 4.320 0.001 0.000 0.257 565 A C 0.385 177.975 177.584 0.011 0.000 1.095 565 A CA -0.013 52.037 52.037 0.021 0.000 0.791 565 A CB 0.156 19.175 19.000 0.031 0.000 1.029 565 A HN 0.287 nan 8.150 nan 0.000 0.489 566 D N 0.367 120.780 120.400 0.021 0.000 2.137 566 D HA 0.032 4.672 4.640 0.001 0.000 0.202 566 D C 0.226 176.525 176.300 -0.002 0.000 0.970 566 D CA 1.667 55.675 54.000 0.013 0.000 0.837 566 D CB 0.214 41.030 40.800 0.026 0.000 0.981 566 D HN 0.829 nan 8.370 nan 0.000 0.475 567 E N -0.379 119.829 120.200 0.013 0.000 2.317 567 E HA 0.603 4.954 4.350 0.001 0.000 0.270 567 E C -1.300 175.272 176.600 -0.047 0.000 0.885 567 E CA -0.891 55.483 56.400 -0.044 0.000 0.760 567 E CB 3.053 32.739 29.700 -0.024 0.000 1.227 567 E HN -0.283 nan 8.360 nan 0.000 0.434 568 V N 2.177 121.966 119.914 -0.210 0.000 2.525 568 V HA 0.318 4.438 4.120 0.001 0.000 0.299 568 V C -1.515 174.371 176.094 -0.347 0.000 1.034 568 V CA -0.709 61.508 62.300 -0.139 0.000 0.863 568 V CB 1.023 32.802 31.823 -0.073 0.000 0.999 568 V HN 0.658 nan 8.190 nan 0.000 0.423 569 W N 5.453 126.795 121.300 0.070 0.000 2.475 569 W HA 0.716 5.376 4.660 0.001 0.000 0.317 569 W C -0.549 175.994 176.519 0.041 0.000 1.046 569 W CA -0.604 56.789 57.345 0.079 0.000 1.215 569 W CB 1.856 31.423 29.460 0.180 0.000 1.335 569 W HN 0.410 nan 8.180 nan 0.000 0.471 570 L N 5.240 126.603 121.223 0.233 0.000 2.298 570 L HA 0.648 4.988 4.340 0.001 0.000 0.284 570 L C -1.025 175.911 176.870 0.111 0.000 1.013 570 L CA -0.648 54.272 54.840 0.134 0.000 0.824 570 L CB 0.944 43.040 42.059 0.061 0.000 1.221 570 L HN 0.170 nan 8.230 nan 0.000 0.418 571 V N 5.938 125.897 119.914 0.076 0.000 2.407 571 V HA 0.548 4.669 4.120 0.001 0.000 0.278 571 V C -0.400 175.701 176.094 0.013 0.000 1.037 571 V CA -0.414 61.886 62.300 0.001 0.000 0.900 571 V CB 1.599 33.411 31.823 -0.018 0.000 0.983 571 V HN 0.613 nan 8.190 nan 0.000 0.459 572 V N 4.095 124.008 119.914 -0.001 0.000 2.524 572 V HA 0.545 4.666 4.120 0.001 0.000 0.297 572 V C 0.297 176.392 176.094 0.001 0.000 1.035 572 V CA 0.175 62.480 62.300 0.008 0.000 0.867 572 V CB 1.587 33.417 31.823 0.013 0.000 1.004 572 V HN 1.009 nan 8.190 nan 0.000 0.426 573 S N 4.569 120.272 115.700 0.006 0.000 3.587 573 S HA -0.165 4.306 4.470 0.001 0.000 0.337 573 S C 1.446 176.046 174.600 -0.000 0.000 1.119 573 S CA 1.549 59.752 58.200 0.005 0.000 0.976 573 S CB -1.495 61.708 63.200 0.006 0.000 0.922 573 S HN 2.805 nan 8.310 nan 0.000 0.503 574 G N -0.390 108.407 108.800 -0.006 0.000 2.184 574 G HA2 -0.282 3.678 3.960 0.001 0.000 0.264 574 G HA3 -0.282 3.678 3.960 0.001 0.000 0.264 574 G C -0.018 174.855 174.900 -0.044 0.000 0.975 574 G CA 0.291 45.383 45.100 -0.014 0.000 0.642 574 G HN 0.672 nan 8.290 nan 0.000 0.536 575 I N 2.186 122.730 120.570 -0.044 0.000 2.297 575 I HA 0.434 4.605 4.170 0.001 0.000 0.291 575 I C 1.242 177.304 176.117 -0.091 0.000 1.033 575 I CA -0.180 61.091 61.300 -0.049 0.000 1.253 575 I CB 0.592 38.587 38.000 -0.009 0.000 1.396 575 I HN 0.126 nan 8.210 nan 0.000 0.476 576 G N 6.200 114.882 108.800 -0.197 0.000 2.403 576 G HA2 0.457 4.418 3.960 0.001 0.000 0.259 576 G HA3 0.457 4.418 3.960 0.001 0.000 0.259 576 G C -0.389 174.618 174.900 0.179 0.000 1.244 576 G CA -0.182 44.780 45.100 -0.229 0.000 0.849 576 G HN 0.402 nan 8.290 nan 0.000 0.532 577 V N 2.204 122.282 119.914 0.274 0.000 2.409 577 V HA 0.350 4.471 4.120 0.001 0.000 0.290 577 V C 0.173 176.249 176.094 -0.030 0.000 1.017 577 V CA -1.293 61.093 62.300 0.145 0.000 0.841 577 V CB 1.494 33.348 31.823 0.051 0.000 1.003 577 V HN 0.759 nan 8.190 nan 0.000 0.426 578 K N 4.029 124.235 120.400 -0.323 0.000 2.338 578 K HA 0.341 4.662 4.320 0.001 0.000 0.290 578 K C 1.010 177.382 176.600 -0.379 0.000 1.069 578 K CA -0.170 55.658 56.287 -0.764 0.000 0.941 578 K CB 0.634 32.599 32.500 -0.891 0.000 1.023 578 K HN 0.850 nan 8.250 nan 0.000 0.477 579 I N 0.722 121.096 120.570 -0.326 0.000 3.035 579 I HA 0.136 4.306 4.170 0.001 0.000 0.271 579 I C 0.793 176.807 176.117 -0.171 0.000 1.190 579 I CA 0.114 61.306 61.300 -0.181 0.000 1.472 579 I CB 0.091 38.027 38.000 -0.108 0.000 1.116 579 I HN 0.309 nan 8.210 nan 0.000 0.443 580 K N 0.000 120.263 120.400 -0.228 0.000 2.780 580 K HA 0.000 4.320 4.320 0.001 0.000 0.191 580 K CA 0.000 56.186 56.287 -0.169 0.000 0.838 580 K CB 0.000 32.431 32.500 -0.115 0.000 1.064 580 K HN 0.000 nan 8.250 nan 0.000 0.543