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 2pzf_1_B DATA FIRST_RESID 388 DATA SEQUENCE TTTEVVMENV TAFWEEGXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE TPVLKDINFK IERGQLLAVA GSTGAGKTSL LMMIMGELEP SEGKIKHSGR DATA SEQUENCE ISFCSQFSWI MPGTIKENII XGVSYDEYRY RSVIKACQLE EDISKFAEKD DATA SEQUENCE NIVLGEGGIT LSGGQRARIS LARAVYKDAD LYLLDSPFGY LDVLTEKEIF DATA SEQUENCE ESCVCKLMAN KTRILVTSKM EHLKKADKIL ILHEGSSYFY GTFSELQNL 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 388 T HA 0.000 nan 4.350 nan 0.000 0.228 388 T C 0.000 174.710 174.700 0.017 0.000 1.109 388 T CA 0.000 62.106 62.100 0.010 0.000 1.349 388 T CB 0.000 68.873 68.868 0.007 0.000 0.612 389 T N 0.764 115.333 114.554 0.024 0.000 3.148 389 T HA 0.282 4.632 4.350 -0.001 0.000 0.253 389 T C 0.910 175.638 174.700 0.047 0.000 1.134 389 T CA 0.710 62.831 62.100 0.035 0.000 1.051 389 T CB -0.148 68.742 68.868 0.037 0.000 0.959 389 T HN 0.552 nan 8.240 nan 0.000 0.525 390 T N 2.254 116.833 114.554 0.042 0.000 2.779 390 T HA 0.270 4.620 4.350 -0.001 0.000 0.296 390 T C 0.577 175.313 174.700 0.061 0.000 0.938 390 T CA -0.447 61.686 62.100 0.054 0.000 1.119 390 T CB 1.330 70.222 68.868 0.040 0.000 0.891 390 T HN 0.237 nan 8.240 nan 0.000 0.526 391 E N 1.892 122.152 120.200 0.100 0.000 2.206 391 E HA 0.136 4.486 4.350 -0.001 0.000 0.195 391 E C 0.331 177.062 176.600 0.219 0.000 0.935 391 E CA 0.581 57.066 56.400 0.142 0.000 0.875 391 E CB 0.592 30.399 29.700 0.178 0.000 0.841 391 E HN 0.398 nan 8.360 nan 0.000 0.477 392 V N 1.637 121.663 119.914 0.187 0.000 2.638 392 V HA 0.391 4.511 4.120 -0.001 0.000 0.306 392 V C -0.387 175.716 176.094 0.016 0.000 1.052 392 V CA -0.847 61.546 62.300 0.154 0.000 0.885 392 V CB 2.273 34.218 31.823 0.204 0.000 0.999 392 V HN -0.202 nan 8.190 nan 0.000 0.424 393 V N 5.297 125.148 119.914 -0.105 0.000 2.531 393 V HA 0.545 4.664 4.120 -0.001 0.000 0.301 393 V C -0.279 175.571 176.094 -0.405 0.000 1.034 393 V CA -0.430 61.724 62.300 -0.244 0.000 0.865 393 V CB 1.912 33.658 31.823 -0.128 0.000 0.995 393 V HN 0.844 nan 8.190 nan 0.000 0.424 394 M N 3.596 122.766 119.600 -0.717 0.000 2.294 394 M HA 0.688 5.167 4.480 -0.001 0.000 0.335 394 M C -0.080 175.989 176.300 -0.386 0.000 1.079 394 M CA -0.333 54.617 55.300 -0.582 0.000 0.982 394 M CB 1.984 34.099 32.600 -0.808 0.000 1.651 394 M HN 0.852 nan 8.290 nan 0.000 0.437 395 E N 2.311 122.371 120.200 -0.234 0.000 2.244 395 E HA 0.286 4.635 4.350 -0.001 0.000 0.260 395 E C -0.022 176.510 176.600 -0.114 0.000 0.884 395 E CA -0.709 55.597 56.400 -0.155 0.000 0.777 395 E CB 1.279 30.911 29.700 -0.114 0.000 1.197 395 E HN 0.962 nan 8.360 nan 0.000 0.416 396 N N 1.186 119.828 118.700 -0.096 0.000 2.725 396 N HA -0.170 4.569 4.740 -0.001 0.000 0.249 396 N C -0.425 175.045 175.510 -0.067 0.000 1.103 396 N CA 0.572 53.583 53.050 -0.066 0.000 0.707 396 N CB -0.851 37.608 38.487 -0.047 0.000 1.043 396 N HN 0.445 nan 8.380 nan 0.000 0.553 397 V N 1.602 121.463 119.914 -0.088 0.000 2.470 397 V HA 0.224 4.344 4.120 -0.001 0.000 0.276 397 V C 0.799 176.843 176.094 -0.083 0.000 1.040 397 V CA 0.439 62.686 62.300 -0.087 0.000 1.008 397 V CB 1.388 33.145 31.823 -0.109 0.000 0.990 397 V HN 0.185 nan 8.190 nan 0.000 0.477 398 T N 4.354 118.861 114.554 -0.078 0.000 2.863 398 T HA 0.824 5.174 4.350 -0.001 0.000 0.285 398 T C -0.306 174.314 174.700 -0.133 0.000 1.009 398 T CA -0.287 61.742 62.100 -0.119 0.000 0.989 398 T CB 1.832 70.652 68.868 -0.079 0.000 1.004 398 T HN 0.966 nan 8.240 nan 0.000 0.455 399 A N 2.190 124.847 122.820 -0.271 0.000 2.594 399 A HA 0.848 5.168 4.320 -0.001 0.000 0.295 399 A C -1.985 175.346 177.584 -0.422 0.000 1.071 399 A CA -0.737 51.163 52.037 -0.229 0.000 0.685 399 A CB 1.148 19.998 19.000 -0.250 0.000 1.285 399 A HN 0.645 nan 8.150 nan 0.000 0.405 400 F N -0.268 119.590 119.950 -0.153 0.000 2.520 400 F HA 0.468 4.995 4.527 -0.001 0.000 0.322 400 F C 0.491 176.230 175.800 -0.102 0.000 1.103 400 F CA -0.222 57.731 58.000 -0.077 0.000 0.926 400 F CB 1.829 40.820 39.000 -0.014 0.000 1.154 400 F HN 0.841 nan 8.300 nan 0.000 0.453 401 W N 0.990 122.384 121.300 0.157 0.000 2.436 401 W HA 0.153 4.813 4.660 -0.000 0.000 0.284 401 W C 0.910 177.494 176.519 0.110 0.000 1.225 401 W CA 1.130 58.538 57.345 0.106 0.000 1.271 401 W CB 0.210 29.711 29.460 0.069 0.000 1.114 401 W HN 0.586 nan 8.180 nan 0.000 0.559 402 E N 0.392 120.805 120.200 0.355 0.000 2.246 402 E HA 0.451 4.801 4.350 -0.001 0.000 0.266 402 E C 0.534 177.216 176.600 0.138 0.000 0.880 402 E CA 0.231 56.761 56.400 0.217 0.000 0.762 402 E CB 0.487 30.292 29.700 0.174 0.000 1.180 402 E HN 0.156 nan 8.360 nan 0.000 0.416 403 E N 1.039 121.265 120.200 0.043 0.000 2.233 403 E HA -0.012 4.337 4.350 -0.001 0.000 0.199 403 E C 1.311 177.814 176.600 -0.162 0.000 1.004 403 E CA 1.621 57.966 56.400 -0.091 0.000 0.819 403 E CB -0.362 29.297 29.700 -0.069 0.000 0.738 403 E HN 1.210 nan 8.360 nan 0.000 0.478 438 T N 2.086 116.795 114.554 0.258 0.000 2.913 438 T HA 0.639 4.988 4.350 -0.001 0.000 0.287 438 T C -2.237 172.511 174.700 0.080 0.000 1.008 438 T CA -1.240 60.987 62.100 0.213 0.000 1.067 438 T CB 1.261 70.188 68.868 0.098 0.000 0.996 438 T HN 0.385 nan 8.240 nan 0.000 0.513 439 P HA 0.117 nan 4.420 nan 0.000 0.271 439 P C 0.764 177.867 177.300 -0.328 0.000 1.220 439 P CA -0.180 62.431 63.100 -0.815 0.000 0.768 439 P CB 1.051 32.187 31.700 -0.939 0.000 0.848 440 V N 4.047 123.804 119.914 -0.262 0.000 2.719 440 V HA 0.008 4.127 4.120 -0.001 0.000 0.252 440 V C 0.734 176.758 176.094 -0.117 0.000 1.065 440 V CA 1.390 63.640 62.300 -0.083 0.000 1.086 440 V CB -0.319 31.538 31.823 0.057 0.000 0.700 440 V HN 0.369 nan 8.190 nan 0.000 0.467 441 L N 0.652 121.752 121.223 -0.206 0.000 2.431 441 L HA 0.729 5.068 4.340 -0.001 0.000 0.266 441 L C -0.507 176.255 176.870 -0.180 0.000 0.978 441 L CA -0.184 54.569 54.840 -0.146 0.000 0.822 441 L CB 1.929 43.917 42.059 -0.118 0.000 1.310 441 L HN -0.088 nan 8.230 nan 0.000 0.409 442 K N 0.308 120.642 120.400 -0.109 0.000 2.541 442 K HA 0.580 4.899 4.320 -0.001 0.000 0.250 442 K C -0.016 176.555 176.600 -0.048 0.000 0.950 442 K CA -0.076 56.152 56.287 -0.098 0.000 0.805 442 K CB 0.993 33.443 32.500 -0.083 0.000 1.166 442 K HN 0.957 nan 8.250 nan 0.000 0.430 443 D N 1.733 122.104 120.400 -0.049 0.000 2.735 443 D HA -0.098 4.542 4.640 -0.001 0.000 0.235 443 D C 0.140 176.421 176.300 -0.033 0.000 1.175 443 D CA 1.056 55.036 54.000 -0.034 0.000 0.683 443 D CB -1.646 39.144 40.800 -0.016 0.000 1.008 443 D HN 0.651 nan 8.370 nan 0.000 0.416 444 I N 0.486 121.029 120.570 -0.045 0.000 2.395 444 I HA 0.460 4.630 4.170 -0.001 0.000 0.289 444 I C 0.309 176.370 176.117 -0.095 0.000 1.023 444 I CA -0.772 60.509 61.300 -0.032 0.000 1.350 444 I CB 1.125 39.132 38.000 0.011 0.000 1.409 444 I HN 0.406 nan 8.210 nan 0.000 0.507 445 N N 7.687 126.319 118.700 -0.114 0.000 2.430 445 N HA 0.607 5.347 4.740 -0.001 0.000 0.290 445 N C -1.052 174.241 175.510 -0.363 0.000 1.063 445 N CA -0.249 52.669 53.050 -0.219 0.000 0.883 445 N CB 2.894 41.301 38.487 -0.133 0.000 1.465 445 N HN 0.529 nan 8.380 nan 0.000 0.493 446 F N -0.658 119.021 119.950 -0.451 0.000 2.858 446 F HA 0.609 5.136 4.527 -0.001 0.000 0.319 446 F C -1.754 173.943 175.800 -0.173 0.000 1.166 446 F CA -1.032 56.597 58.000 -0.618 0.000 0.899 446 F CB 1.345 39.858 39.000 -0.811 0.000 1.332 446 F HN 0.037 nan 8.300 nan 0.000 0.461 447 K N 1.615 122.166 120.400 0.252 0.000 2.502 447 K HA 0.747 5.067 4.320 -0.001 0.000 0.257 447 K C -1.815 174.999 176.600 0.356 0.000 0.938 447 K CA -0.751 55.653 56.287 0.194 0.000 0.819 447 K CB 3.235 35.806 32.500 0.119 0.000 1.333 447 K HN 0.671 nan 8.250 nan 0.000 0.434 448 I N 2.097 122.836 120.570 0.281 0.000 2.447 448 I HA 0.225 4.395 4.170 -0.001 0.000 0.287 448 I C -0.086 176.130 176.117 0.165 0.000 1.023 448 I CA -0.946 60.498 61.300 0.239 0.000 1.083 448 I CB 1.710 39.856 38.000 0.244 0.000 1.245 448 I HN 0.372 nan 8.210 nan 0.000 0.434 449 E N 4.908 125.190 120.200 0.136 0.000 2.349 449 E HA 0.263 4.612 4.350 -0.001 0.000 0.262 449 E C -0.051 176.609 176.600 0.100 0.000 1.088 449 E CA -0.688 55.774 56.400 0.102 0.000 0.899 449 E CB 0.967 30.717 29.700 0.083 0.000 1.044 449 E HN 0.416 nan 8.360 nan 0.000 0.420 450 R N 0.030 120.582 120.500 0.086 0.000 2.537 450 R HA 0.053 4.392 4.340 -0.001 0.000 0.281 450 R C 0.883 177.229 176.300 0.078 0.000 0.988 450 R CA 1.384 57.535 56.100 0.084 0.000 1.077 450 R CB -0.201 30.139 30.300 0.067 0.000 0.932 450 R HN 0.810 nan 8.270 nan 0.000 0.409 451 G N 2.514 111.366 108.800 0.086 0.000 2.179 451 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.260 451 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.260 451 G C 0.012 174.952 174.900 0.066 0.000 0.977 451 G CA 0.112 45.254 45.100 0.071 0.000 0.641 451 G HN 0.611 nan 8.290 nan 0.000 0.533 452 Q N -0.752 119.097 119.800 0.082 0.000 2.260 452 Q HA 0.649 4.988 4.340 -0.001 0.000 0.238 452 Q C -0.288 175.762 176.000 0.083 0.000 0.948 452 Q CA -0.695 55.156 55.803 0.080 0.000 0.895 452 Q CB 1.847 30.642 28.738 0.096 0.000 1.218 452 Q HN 0.401 nan 8.270 nan 0.000 0.470 453 L N 2.879 124.148 121.223 0.077 0.000 2.280 453 L HA 0.391 4.731 4.340 -0.001 0.000 0.287 453 L C -1.564 175.362 176.870 0.092 0.000 1.023 453 L CA -0.544 54.345 54.840 0.082 0.000 0.819 453 L CB 1.041 43.143 42.059 0.072 0.000 1.212 453 L HN 0.478 nan 8.230 nan 0.000 0.420 454 L N 5.749 127.020 121.223 0.079 0.000 2.272 454 L HA 0.830 5.170 4.340 -0.001 0.000 0.289 454 L C -0.157 176.745 176.870 0.055 0.000 1.032 454 L CA -0.064 54.809 54.840 0.056 0.000 0.810 454 L CB 1.196 43.243 42.059 -0.021 0.000 1.205 454 L HN 0.786 nan 8.230 nan 0.000 0.422 455 A N 5.236 128.106 122.820 0.083 0.000 2.301 455 A HA 0.683 5.003 4.320 -0.001 0.000 0.298 455 A C -0.829 176.792 177.584 0.062 0.000 1.185 455 A CA -0.505 51.586 52.037 0.089 0.000 0.830 455 A CB 0.811 19.883 19.000 0.120 0.000 1.112 455 A HN 0.560 nan 8.150 nan 0.000 0.508 456 V N 2.334 122.271 119.914 0.039 0.000 2.357 456 V HA 0.652 4.771 4.120 -0.001 0.000 0.284 456 V C 0.483 176.607 176.094 0.049 0.000 1.018 456 V CA -0.005 62.310 62.300 0.024 0.000 0.841 456 V CB 0.876 32.686 31.823 -0.022 0.000 0.991 456 V HN 1.191 nan 8.190 nan 0.000 0.437 457 A N 3.627 126.493 122.820 0.075 0.000 2.387 457 A HA 1.090 5.410 4.320 -0.001 0.000 0.303 457 A C 0.155 177.780 177.584 0.069 0.000 1.145 457 A CA -0.177 51.902 52.037 0.069 0.000 0.801 457 A CB 2.018 21.070 19.000 0.088 0.000 1.342 457 A HN 1.781 nan 8.150 nan 0.000 0.440 458 G N -0.847 107.979 108.800 0.043 0.000 2.353 458 G HA2 0.552 4.512 3.960 -0.001 0.000 0.308 458 G HA3 0.552 4.512 3.960 -0.001 0.000 0.308 458 G C -0.269 174.637 174.900 0.010 0.000 1.418 458 G CA 0.050 45.173 45.100 0.038 0.000 0.966 458 G HN 1.938 nan 8.290 nan 0.000 0.638 459 S N -1.024 114.679 115.700 0.005 0.000 2.661 459 S HA 0.682 5.151 4.470 -0.001 0.000 0.265 459 S C 0.833 175.418 174.600 -0.026 0.000 1.225 459 S CA 0.648 58.839 58.200 -0.014 0.000 0.986 459 S CB 1.435 64.629 63.200 -0.010 0.000 1.008 459 S HN 1.886 nan 8.310 nan 0.000 0.565 460 T N 0.172 114.706 114.554 -0.034 0.000 2.871 460 T HA 0.398 4.748 4.350 -0.001 0.000 0.296 460 T C 1.424 176.100 174.700 -0.039 0.000 0.998 460 T CA 1.294 63.370 62.100 -0.039 0.000 1.162 460 T CB -1.164 67.677 68.868 -0.044 0.000 0.947 460 T HN 2.021 nan 8.240 nan 0.000 0.536 461 G N 3.129 111.910 108.800 -0.031 0.000 2.157 461 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.248 461 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.248 461 G C 1.009 175.893 174.900 -0.026 0.000 0.979 461 G CA 0.359 45.445 45.100 -0.024 0.000 0.650 461 G HN 1.306 nan 8.290 nan 0.000 0.529 462 A N -0.306 122.497 122.820 -0.029 0.000 2.119 462 A HA 0.521 4.840 4.320 -0.001 0.000 0.217 462 A C 2.500 180.085 177.584 0.002 0.000 1.153 462 A CA 2.200 54.216 52.037 -0.035 0.000 0.692 462 A CB -0.317 18.673 19.000 -0.017 0.000 0.799 462 A HN 2.484 nan 8.150 nan 0.000 0.458 463 G N -1.112 107.705 108.800 0.029 0.000 2.148 463 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.157 463 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.157 463 G C 0.728 175.667 174.900 0.065 0.000 1.012 463 G CA 0.435 45.572 45.100 0.061 0.000 0.677 463 G HN 0.443 nan 8.290 nan 0.000 0.506 464 K N -0.192 120.239 120.400 0.052 0.000 2.002 464 K HA -0.047 4.273 4.320 -0.001 0.000 0.209 464 K C 2.543 179.185 176.600 0.070 0.000 1.048 464 K CA 1.889 58.203 56.287 0.047 0.000 0.930 464 K CB -0.346 32.172 32.500 0.031 0.000 0.714 464 K HN 0.269 nan 8.250 nan 0.000 0.438 465 T N 1.103 115.713 114.554 0.092 0.000 2.746 465 T HA -0.113 4.236 4.350 -0.001 0.000 0.267 465 T C 2.122 176.922 174.700 0.167 0.000 1.039 465 T CA 1.549 63.731 62.100 0.137 0.000 1.142 465 T CB -0.230 68.725 68.868 0.145 0.000 0.866 465 T HN 0.149 nan 8.240 nan 0.000 0.444 466 S N 1.387 117.218 115.700 0.219 0.000 2.387 466 S HA -0.094 4.376 4.470 -0.001 0.000 0.230 466 S C 1.937 176.586 174.600 0.080 0.000 1.035 466 S CA 0.885 59.249 58.200 0.274 0.000 1.014 466 S CB -0.536 62.864 63.200 0.333 0.000 0.836 466 S HN 0.303 nan 8.310 nan 0.000 0.466 467 L N 1.798 123.055 121.223 0.057 0.000 2.017 467 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 467 L C 1.990 178.874 176.870 0.023 0.000 1.073 467 L CA 1.560 56.420 54.840 0.033 0.000 0.745 467 L CB -0.466 41.621 42.059 0.046 0.000 0.894 467 L HN 0.287 nan 8.230 nan 0.000 0.432 468 L N -1.578 119.657 121.223 0.020 0.000 2.042 468 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 468 L C 2.598 179.402 176.870 -0.111 0.000 1.076 468 L CA 1.109 55.926 54.840 -0.038 0.000 0.749 468 L CB -0.754 41.294 42.059 -0.018 0.000 0.893 468 L HN 0.336 nan 8.230 nan 0.000 0.432 469 M N -0.824 118.746 119.600 -0.050 0.000 2.149 469 M HA -0.223 4.256 4.480 -0.001 0.000 0.261 469 M C 2.304 178.563 176.300 -0.069 0.000 1.064 469 M CA 1.858 57.145 55.300 -0.023 0.000 1.102 469 M CB -0.822 31.905 32.600 0.211 0.000 1.369 469 M HN 0.333 nan 8.290 nan 0.000 0.408 470 M N -0.557 118.991 119.600 -0.088 0.000 2.099 470 M HA -0.174 4.306 4.480 -0.001 0.000 0.262 470 M C 2.185 178.442 176.300 -0.072 0.000 1.067 470 M CA 1.496 56.733 55.300 -0.105 0.000 1.124 470 M CB -0.539 31.997 32.600 -0.106 0.000 1.353 470 M HN 0.166 nan 8.290 nan 0.000 0.410 471 I N 0.163 120.699 120.570 -0.057 0.000 2.264 471 I HA -0.307 3.862 4.170 -0.001 0.000 0.248 471 I C 2.147 178.218 176.117 -0.076 0.000 1.111 471 I CA 1.388 62.649 61.300 -0.065 0.000 1.382 471 I CB -0.308 37.646 38.000 -0.077 0.000 1.060 471 I HN 0.345 nan 8.210 nan 0.000 0.418 472 M N 0.040 119.581 119.600 -0.099 0.000 2.618 472 M HA 0.175 4.654 4.480 -0.001 0.000 0.240 472 M C 1.450 177.724 176.300 -0.043 0.000 1.123 472 M CA 0.714 55.963 55.300 -0.085 0.000 1.060 472 M CB 0.152 32.657 32.600 -0.157 0.000 1.535 472 M HN 0.452 nan 8.290 nan 0.000 0.507 473 G N 0.497 109.272 108.800 -0.041 0.000 2.148 473 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.254 473 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.254 473 G C 0.726 175.614 174.900 -0.019 0.000 0.981 473 G CA 0.335 45.417 45.100 -0.029 0.000 0.670 473 G HN 0.447 nan 8.290 nan 0.000 0.528 474 E N -1.288 118.905 120.200 -0.011 0.000 2.230 474 E HA 0.135 4.484 4.350 -0.001 0.000 0.192 474 E C 0.941 177.550 176.600 0.016 0.000 0.987 474 E CA 0.476 56.909 56.400 0.055 0.000 0.841 474 E CB 0.206 29.983 29.700 0.128 0.000 0.783 474 E HN 0.543 nan 8.360 nan 0.000 0.481 475 L N 1.786 122.918 121.223 -0.152 0.000 2.325 475 L HA 0.271 4.610 4.340 -0.001 0.000 0.281 475 L C -0.692 176.036 176.870 -0.237 0.000 1.004 475 L CA -0.442 54.161 54.840 -0.395 0.000 0.823 475 L CB 1.518 43.081 42.059 -0.826 0.000 1.236 475 L HN -0.203 nan 8.230 nan 0.000 0.415 476 E N 6.156 126.251 120.200 -0.174 0.000 2.204 476 E HA 0.455 4.805 4.350 -0.001 0.000 0.276 476 E C -2.356 174.181 176.600 -0.105 0.000 0.974 476 E CA -1.950 54.385 56.400 -0.107 0.000 0.815 476 E CB 0.822 30.488 29.700 -0.058 0.000 1.119 476 E HN 0.456 nan 8.360 nan 0.000 0.393 477 P HA 0.053 nan 4.420 nan 0.000 0.275 477 P C -0.134 177.164 177.300 -0.004 0.000 1.228 477 P CA -0.078 62.989 63.100 -0.056 0.000 0.786 477 P CB 1.205 32.868 31.700 -0.062 0.000 0.927 478 S N -0.107 115.626 115.700 0.056 0.000 2.406 478 S HA 0.072 4.541 4.470 -0.001 0.000 0.224 478 S C 0.998 175.629 174.600 0.053 0.000 1.030 478 S CA 1.167 59.421 58.200 0.090 0.000 0.958 478 S CB -0.157 63.190 63.200 0.245 0.000 0.811 478 S HN 0.803 nan 8.310 nan 0.000 0.489 479 E N 0.058 120.282 120.200 0.041 0.000 2.369 479 E HA 0.612 4.962 4.350 -0.001 0.000 0.270 479 E C 0.104 176.692 176.600 -0.020 0.000 0.909 479 E CA -0.696 55.712 56.400 0.013 0.000 0.775 479 E CB 0.753 30.467 29.700 0.024 0.000 1.270 479 E HN 0.747 nan 8.360 nan 0.000 0.445 480 G N -0.381 108.402 108.800 -0.028 0.000 2.698 480 G HA2 0.331 4.290 3.960 -0.001 0.000 0.225 480 G HA3 0.331 4.290 3.960 -0.001 0.000 0.225 480 G C -0.049 174.817 174.900 -0.057 0.000 1.345 480 G CA 0.286 45.357 45.100 -0.049 0.000 0.871 480 G HN 1.426 nan 8.290 nan 0.000 0.540 481 K N -0.931 119.423 120.400 -0.076 0.000 2.464 481 K HA 0.778 5.098 4.320 -0.001 0.000 0.253 481 K C -0.839 175.696 176.600 -0.108 0.000 0.933 481 K CA -0.434 55.807 56.287 -0.077 0.000 0.801 481 K CB 1.381 33.842 32.500 -0.066 0.000 1.271 481 K HN 1.096 nan 8.250 nan 0.000 0.430 482 I N 2.785 123.299 120.570 -0.093 0.000 2.410 482 I HA 0.520 4.690 4.170 -0.001 0.000 0.286 482 I C -0.015 176.067 176.117 -0.058 0.000 1.009 482 I CA -0.719 60.519 61.300 -0.104 0.000 1.111 482 I CB 1.963 39.910 38.000 -0.089 0.000 1.262 482 I HN 0.812 nan 8.210 nan 0.000 0.443 483 K N 5.238 125.605 120.400 -0.055 0.000 2.307 483 K HA 0.632 4.952 4.320 -0.001 0.000 0.263 483 K C -1.227 175.407 176.600 0.057 0.000 0.973 483 K CA -0.587 55.691 56.287 -0.015 0.000 0.846 483 K CB 1.420 33.900 32.500 -0.034 0.000 1.100 483 K HN 0.796 nan 8.250 nan 0.000 0.438 484 H N 0.482 119.530 119.070 -0.036 0.000 3.087 484 H HA 0.531 5.087 4.556 0.000 0.000 0.348 484 H C -1.908 173.411 175.328 -0.015 0.000 1.092 484 H CA -0.206 55.831 56.048 -0.018 0.000 1.285 484 H CB 2.175 31.931 29.762 -0.009 0.000 1.875 484 H HN 0.602 nan 8.280 nan 0.000 0.512 485 S N 3.517 118.787 115.700 -0.716 0.000 2.707 485 S HA 0.735 5.205 4.470 -0.001 0.000 0.303 485 S C -0.636 173.617 174.600 -0.577 0.000 1.132 485 S CA 0.325 58.232 58.200 -0.489 0.000 1.046 485 S CB 0.791 63.857 63.200 -0.223 0.000 1.004 485 S HN 1.168 nan 8.310 nan 0.000 0.483 486 G N 3.119 111.696 108.800 -0.371 0.000 2.339 486 G HA2 0.233 4.192 3.960 -0.001 0.000 0.302 486 G HA3 0.233 4.192 3.960 -0.001 0.000 0.302 486 G C -1.551 173.385 174.900 0.060 0.000 1.425 486 G CA -1.124 43.892 45.100 -0.139 0.000 0.899 486 G HN 0.779 nan 8.290 nan 0.000 0.619 487 R N 0.098 120.623 120.500 0.042 0.000 2.347 487 R HA 0.500 4.840 4.340 -0.001 0.000 0.304 487 R C -0.164 176.147 176.300 0.019 0.000 1.072 487 R CA -0.300 55.818 56.100 0.030 0.000 0.980 487 R CB 0.146 30.440 30.300 -0.011 0.000 0.986 487 R HN 0.396 nan 8.270 nan 0.000 0.448 488 I N 2.643 123.225 120.570 0.021 0.000 2.359 488 I HA 0.124 4.294 4.170 -0.001 0.000 0.294 488 I C 0.131 176.223 176.117 -0.042 0.000 0.987 488 I CA -0.299 60.980 61.300 -0.034 0.000 1.225 488 I CB 1.925 39.916 38.000 -0.015 0.000 1.366 488 I HN 0.517 nan 8.210 nan 0.000 0.466 489 S N 6.484 122.112 115.700 -0.120 0.000 2.437 489 S HA 0.542 5.011 4.470 -0.001 0.000 0.305 489 S C -0.982 173.735 174.600 0.195 0.000 1.109 489 S CA -0.449 57.756 58.200 0.007 0.000 1.099 489 S CB 0.546 63.688 63.200 -0.096 0.000 1.004 489 S HN 0.360 nan 8.310 nan 0.000 0.475 490 F N 5.511 125.504 119.950 0.071 0.000 2.467 490 F HA 0.617 5.144 4.527 -0.001 0.000 0.336 490 F C -0.553 175.323 175.800 0.126 0.000 1.123 490 F CA -1.544 56.513 58.000 0.094 0.000 0.964 490 F CB 1.062 40.119 39.000 0.095 0.000 1.136 490 F HN 0.626 nan 8.300 nan 0.000 0.447 491 C N 6.530 125.646 119.300 -0.306 0.000 2.271 491 C HA 0.680 5.139 4.460 -0.001 0.000 0.323 491 C C 0.061 174.581 174.990 -0.783 0.000 1.245 491 C CA -0.313 58.459 59.018 -0.409 0.000 1.548 491 C CB -0.830 26.819 27.740 -0.152 0.000 2.214 491 C HN 0.905 nan 8.230 nan 0.000 0.477 492 S N 3.440 118.615 115.700 -0.876 0.000 2.601 492 S HA 0.179 4.648 4.470 -0.001 0.000 0.271 492 S C 1.053 175.442 174.600 -0.353 0.000 1.305 492 S CA -0.040 57.728 58.200 -0.720 0.000 1.022 492 S CB 0.988 64.032 63.200 -0.261 0.000 0.940 492 S HN 0.909 nan 8.310 nan 0.000 0.525 493 Q N 1.639 121.293 119.800 -0.242 0.000 2.439 493 Q HA -0.047 4.292 4.340 -0.001 0.000 0.211 493 Q C 0.715 176.431 176.000 -0.473 0.000 0.978 493 Q CA 1.272 56.873 55.803 -0.335 0.000 0.897 493 Q CB -0.135 28.395 28.738 -0.347 0.000 0.956 493 Q HN 0.868 nan 8.270 nan 0.000 0.483 494 F N -0.092 119.554 119.950 -0.506 0.000 2.710 494 F HA 0.014 4.541 4.527 -0.001 0.000 0.298 494 F C 0.900 176.243 175.800 -0.762 0.000 1.137 494 F CA 0.085 57.599 58.000 -0.811 0.000 1.444 494 F CB 0.394 38.426 39.000 -1.613 0.000 1.111 494 F HN -0.261 nan 8.300 nan 0.000 0.580 495 S N 0.085 115.552 115.700 -0.388 0.000 3.405 495 S HA -0.241 4.229 4.470 -0.001 0.000 0.373 495 S C -0.356 174.176 174.600 -0.113 0.000 0.939 495 S CA -0.113 57.968 58.200 -0.199 0.000 1.295 495 S CB -1.727 61.415 63.200 -0.097 0.000 0.919 495 S HN 0.412 nan 8.310 nan 0.000 0.535 496 W N 1.591 122.925 121.300 0.057 0.000 2.223 496 W HA 0.390 5.049 4.660 -0.001 0.000 0.334 496 W C 0.744 177.280 176.519 0.028 0.000 1.334 496 W CA -0.677 56.692 57.345 0.040 0.000 1.246 496 W CB 0.294 29.762 29.460 0.012 0.000 1.184 496 W HN 0.262 nan 8.180 nan 0.000 0.563 497 I N 4.355 125.096 120.570 0.286 0.000 2.406 497 I HA 0.305 4.475 4.170 -0.001 0.000 0.290 497 I C -0.068 176.132 176.117 0.139 0.000 0.999 497 I CA -1.270 60.130 61.300 0.165 0.000 1.124 497 I CB 1.244 39.308 38.000 0.107 0.000 1.289 497 I HN 0.377 nan 8.210 nan 0.000 0.441 498 M N 7.418 127.072 119.600 0.090 0.000 2.342 498 M HA 0.405 4.884 4.480 -0.001 0.000 0.332 498 M C -2.345 173.969 176.300 0.024 0.000 1.166 498 M CA -1.555 53.771 55.300 0.045 0.000 1.086 498 M CB 0.747 33.362 32.600 0.026 0.000 1.541 498 M HN 0.211 nan 8.290 nan 0.000 0.462 499 P HA 0.329 nan 4.420 nan 0.000 0.267 499 P C -0.216 177.077 177.300 -0.011 0.000 1.209 499 P CA 0.306 63.403 63.100 -0.004 0.000 0.763 499 P CB 0.413 32.107 31.700 -0.010 0.000 0.816 500 G N 1.372 110.161 108.800 -0.018 0.000 2.368 500 G HA2 0.271 4.230 3.960 -0.001 0.000 0.302 500 G HA3 0.271 4.230 3.960 -0.001 0.000 0.302 500 G C -0.566 174.315 174.900 -0.030 0.000 1.329 500 G CA -0.344 44.741 45.100 -0.026 0.000 0.935 500 G HN 0.609 nan 8.290 nan 0.000 0.590 501 T N -1.258 113.273 114.554 -0.038 0.000 2.766 501 T HA 0.500 4.850 4.350 -0.001 0.000 0.295 501 T C 1.887 176.578 174.700 -0.015 0.000 1.024 501 T CA 0.183 62.260 62.100 -0.038 0.000 1.018 501 T CB 0.791 69.629 68.868 -0.048 0.000 1.002 501 T HN 0.609 nan 8.240 nan 0.000 0.532 502 I N 0.521 121.095 120.570 0.006 0.000 2.163 502 I HA -0.159 4.011 4.170 -0.001 0.000 0.243 502 I C 2.884 179.053 176.117 0.086 0.000 1.085 502 I CA 1.736 63.072 61.300 0.060 0.000 1.347 502 I CB -0.420 37.647 38.000 0.111 0.000 1.044 502 I HN 0.820 nan 8.210 nan 0.000 0.408 503 K N 1.161 121.596 120.400 0.059 0.000 2.032 503 K HA -0.241 4.079 4.320 -0.001 0.000 0.209 503 K C 1.975 178.513 176.600 -0.104 0.000 1.048 503 K CA 1.833 58.100 56.287 -0.033 0.000 0.927 503 K CB -0.066 32.294 32.500 -0.233 0.000 0.712 503 K HN 0.313 nan 8.250 nan 0.000 0.441 504 E N 0.280 120.424 120.200 -0.094 0.000 2.085 504 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 504 E C 1.939 178.522 176.600 -0.028 0.000 0.994 504 E CA 1.015 57.370 56.400 -0.076 0.000 0.801 504 E CB -0.065 29.599 29.700 -0.061 0.000 0.743 504 E HN 0.354 nan 8.360 nan 0.000 0.453 505 N N 0.391 119.093 118.700 0.002 0.000 2.223 505 N HA -0.139 4.601 4.740 -0.001 0.000 0.185 505 N C 1.791 177.329 175.510 0.048 0.000 1.016 505 N CA 0.997 54.068 53.050 0.034 0.000 0.863 505 N CB 0.055 38.572 38.487 0.050 0.000 0.983 505 N HN 0.209 nan 8.380 nan 0.000 0.429 506 I N 0.753 121.347 120.570 0.040 0.000 2.494 506 I HA -0.006 4.163 4.170 -0.001 0.000 0.250 506 I C 1.433 177.486 176.117 -0.106 0.000 1.112 506 I CA 0.267 61.588 61.300 0.036 0.000 1.438 506 I CB 0.068 38.149 38.000 0.135 0.000 1.111 506 I HN 0.023 nan 8.210 nan 0.000 0.431 510 V N 0.042 120.012 119.914 0.093 0.000 2.685 510 V HA 0.703 4.823 4.120 -0.001 0.000 0.244 510 V C 1.607 177.772 176.094 0.118 0.000 1.054 510 V CA 2.382 64.733 62.300 0.085 0.000 1.076 510 V CB -0.736 31.134 31.823 0.079 0.000 0.725 510 V HN 1.407 nan 8.190 nan 0.000 0.467 511 S N -0.889 114.922 115.700 0.186 0.000 2.438 511 S HA 0.611 5.081 4.470 -0.001 0.000 0.316 511 S C -0.832 173.965 174.600 0.329 0.000 1.084 511 S CA -0.564 57.766 58.200 0.217 0.000 1.107 511 S CB 0.343 63.655 63.200 0.187 0.000 0.981 511 S HN 0.433 nan 8.310 nan 0.000 0.466 512 Y N 3.307 123.675 120.300 0.114 0.000 2.383 512 Y HA 0.456 5.006 4.550 -0.000 0.000 0.344 512 Y C -0.505 175.492 175.900 0.163 0.000 0.986 512 Y CA -0.807 57.356 58.100 0.106 0.000 1.175 512 Y CB 0.991 39.453 38.460 0.002 0.000 1.152 512 Y HN 0.609 nan 8.280 nan 0.000 0.511 513 D N 4.972 125.293 120.400 -0.132 0.000 2.440 513 D HA 0.207 4.847 4.640 -0.001 0.000 0.252 513 D C 0.823 176.926 176.300 -0.329 0.000 1.180 513 D CA 0.409 54.317 54.000 -0.153 0.000 0.894 513 D CB 1.185 42.012 40.800 0.045 0.000 1.111 513 D HN 0.847 nan 8.370 nan 0.000 0.544 514 E N 3.066 122.915 120.200 -0.584 0.000 2.110 514 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 514 E C 1.525 178.136 176.600 0.019 0.000 0.988 514 E CA 1.264 57.421 56.400 -0.405 0.000 0.804 514 E CB -0.795 28.785 29.700 -0.200 0.000 0.745 514 E HN 0.683 nan 8.360 nan 0.000 0.458 515 Y N 0.448 120.722 120.300 -0.043 0.000 2.200 515 Y HA -0.069 4.480 4.550 -0.001 0.000 0.290 515 Y C 2.590 178.519 175.900 0.049 0.000 1.137 515 Y CA 2.124 60.230 58.100 0.011 0.000 1.163 515 Y CB -0.011 38.444 38.460 -0.008 0.000 0.988 515 Y HN 0.142 nan 8.280 nan 0.000 0.518 516 R N -1.013 119.571 120.500 0.140 0.000 2.081 516 R HA -0.231 4.108 4.340 -0.001 0.000 0.235 516 R C 2.214 178.633 176.300 0.199 0.000 1.131 516 R CA 1.788 57.948 56.100 0.100 0.000 0.960 516 R CB -0.834 29.495 30.300 0.049 0.000 0.856 516 R HN 0.517 nan 8.270 nan 0.000 0.436 517 Y N 0.878 121.312 120.300 0.223 0.000 2.114 517 Y HA -0.305 4.245 4.550 -0.001 0.000 0.284 517 Y C 2.704 178.638 175.900 0.057 0.000 1.143 517 Y CA 3.003 61.227 58.100 0.206 0.000 1.135 517 Y CB -0.643 37.909 38.460 0.153 0.000 0.980 517 Y HN 0.058 nan 8.280 nan 0.000 0.499 518 R N 0.377 120.859 120.500 -0.030 0.000 2.105 518 R HA -0.138 4.201 4.340 -0.001 0.000 0.239 518 R C 2.567 178.722 176.300 -0.240 0.000 1.135 518 R CA 1.987 57.989 56.100 -0.165 0.000 0.967 518 R CB -2.093 28.158 30.300 -0.081 0.000 0.861 518 R HN 0.654 nan 8.270 nan 0.000 0.442 519 S N 0.015 115.541 115.700 -0.291 0.000 2.383 519 S HA -0.097 4.372 4.470 -0.001 0.000 0.227 519 S C 2.162 176.665 174.600 -0.160 0.000 1.026 519 S CA 1.457 59.495 58.200 -0.270 0.000 0.981 519 S CB -0.282 62.699 63.200 -0.365 0.000 0.818 519 S HN 0.336 nan 8.310 nan 0.000 0.472 520 V N 2.239 122.085 119.914 -0.114 0.000 2.358 520 V HA -0.087 4.033 4.120 -0.001 0.000 0.246 520 V C 2.600 178.616 176.094 -0.131 0.000 1.047 520 V CA 1.354 63.613 62.300 -0.068 0.000 1.035 520 V CB -0.744 31.117 31.823 0.063 0.000 0.658 520 V HN 0.441 nan 8.190 nan 0.000 0.452 521 I N 0.287 120.704 120.570 -0.255 0.000 2.194 521 I HA -0.260 3.910 4.170 -0.001 0.000 0.246 521 I C 2.415 178.441 176.117 -0.152 0.000 1.093 521 I CA 1.809 62.950 61.300 -0.265 0.000 1.355 521 I CB -1.123 36.623 38.000 -0.423 0.000 1.046 521 I HN 0.364 nan 8.210 nan 0.000 0.413 522 K N 0.492 120.805 120.400 -0.145 0.000 2.025 522 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 522 K C 2.178 178.730 176.600 -0.081 0.000 1.049 522 K CA 1.550 57.775 56.287 -0.103 0.000 0.933 522 K CB -0.214 32.222 32.500 -0.107 0.000 0.714 522 K HN 0.301 nan 8.250 nan 0.000 0.438 523 A N 0.321 123.091 122.820 -0.082 0.000 1.968 523 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 523 A C 1.893 179.453 177.584 -0.040 0.000 1.169 523 A CA 1.082 53.080 52.037 -0.065 0.000 0.638 523 A CB -0.501 18.457 19.000 -0.071 0.000 0.812 523 A HN 0.419 nan 8.150 nan 0.000 0.446 524 C N 0.194 119.474 119.300 -0.032 0.000 2.578 524 C HA 0.175 4.635 4.460 -0.001 0.000 0.285 524 C C 0.312 175.302 174.990 0.000 0.000 1.297 524 C CA -0.175 58.846 59.018 0.004 0.000 1.690 524 C CB -1.415 26.332 27.740 0.012 0.000 1.773 524 C HN 0.673 nan 8.230 nan 0.000 0.594 525 Q N -0.496 119.290 119.800 -0.024 0.000 2.453 525 Q HA -0.202 4.138 4.340 -0.001 0.000 0.294 525 Q C 0.438 176.425 176.000 -0.022 0.000 1.295 525 Q CA 0.794 56.582 55.803 -0.025 0.000 0.853 525 Q CB -1.930 26.799 28.738 -0.014 0.000 1.193 525 Q HN 0.685 nan 8.270 nan 0.000 0.461 526 L N -1.473 119.729 121.223 -0.035 0.000 2.731 526 L HA 0.100 4.439 4.340 -0.001 0.000 0.240 526 L C 2.135 178.977 176.870 -0.046 0.000 1.120 526 L CA -0.090 54.734 54.840 -0.027 0.000 0.913 526 L CB 0.155 42.203 42.059 -0.018 0.000 1.213 526 L HN 0.189 nan 8.230 nan 0.000 0.515 527 E N 1.036 121.200 120.200 -0.060 0.000 2.031 527 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 527 E C 2.242 178.800 176.600 -0.070 0.000 0.994 527 E CA 1.871 58.235 56.400 -0.061 0.000 0.800 527 E CB 0.215 29.880 29.700 -0.059 0.000 0.752 527 E HN 0.582 nan 8.360 nan 0.000 0.447 528 E N 1.669 121.825 120.200 -0.074 0.000 2.051 528 E HA -0.247 4.103 4.350 -0.001 0.000 0.192 528 E C 1.652 178.160 176.600 -0.153 0.000 0.991 528 E CA 1.693 58.037 56.400 -0.094 0.000 0.799 528 E CB -0.830 28.826 29.700 -0.074 0.000 0.748 528 E HN 0.261 nan 8.360 nan 0.000 0.449 529 D N 0.308 120.619 120.400 -0.149 0.000 2.106 529 D HA -0.178 4.462 4.640 -0.001 0.000 0.191 529 D C 2.249 178.260 176.300 -0.481 0.000 0.997 529 D CA 2.313 56.167 54.000 -0.243 0.000 0.834 529 D CB -0.364 40.385 40.800 -0.084 0.000 0.956 529 D HN 0.713 nan 8.370 nan 0.000 0.448 530 I N -0.795 119.639 120.570 -0.226 0.000 2.493 530 I HA -0.114 4.056 4.170 -0.001 0.000 0.254 530 I C 1.877 177.878 176.117 -0.194 0.000 1.160 530 I CA 0.990 62.212 61.300 -0.131 0.000 1.445 530 I CB -0.225 37.834 38.000 0.098 0.000 1.086 530 I HN -0.280 nan 8.210 nan 0.000 0.433 531 S N 0.790 116.379 115.700 -0.186 0.000 2.595 531 S HA 0.026 4.496 4.470 -0.001 0.000 0.235 531 S C 1.904 176.393 174.600 -0.186 0.000 0.974 531 S CA 1.229 59.349 58.200 -0.133 0.000 0.942 531 S CB -0.398 62.746 63.200 -0.093 0.000 0.766 531 S HN 0.783 nan 8.310 nan 0.000 0.536 532 K N 0.202 120.370 120.400 -0.386 0.000 2.367 532 K HA 0.360 4.680 4.320 -0.001 0.000 0.195 532 K C 0.154 176.618 176.600 -0.228 0.000 1.060 532 K CA 0.171 56.246 56.287 -0.352 0.000 1.022 532 K CB -0.109 32.118 32.500 -0.455 0.000 0.894 532 K HN 0.283 nan 8.250 nan 0.000 0.540 533 F N 0.436 120.391 119.950 0.008 0.000 2.394 533 F HA 0.568 5.094 4.527 -0.001 0.000 0.340 533 F C 1.779 177.584 175.800 0.008 0.000 1.105 533 F CA -1.646 56.359 58.000 0.008 0.000 1.124 533 F CB 1.176 40.182 39.000 0.011 0.000 1.145 533 F HN 0.106 nan 8.300 nan 0.000 0.505 534 A N 2.384 125.322 122.820 0.197 0.000 1.903 534 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 534 A C 1.599 179.241 177.584 0.097 0.000 1.191 534 A CA 1.967 54.068 52.037 0.107 0.000 0.638 534 A CB -0.679 18.366 19.000 0.075 0.000 0.823 534 A HN 0.847 nan 8.150 nan 0.000 0.451 535 E N -1.013 119.254 120.200 0.112 0.000 2.465 535 E HA 0.349 4.699 4.350 -0.001 0.000 0.195 535 E C 0.948 177.615 176.600 0.113 0.000 1.028 535 E CA 0.474 56.922 56.400 0.080 0.000 0.899 535 E CB -0.137 29.586 29.700 0.040 0.000 1.032 535 E HN 0.661 nan 8.360 nan 0.000 0.468 536 K N 1.944 122.454 120.400 0.183 0.000 1.931 536 K HA -0.293 4.027 4.320 -0.001 0.000 0.126 536 K C 0.916 177.667 176.600 0.251 0.000 1.372 536 K CA 2.102 58.519 56.287 0.216 0.000 0.483 536 K CB -2.166 30.409 32.500 0.125 0.000 0.562 536 K HN 0.438 nan 8.250 nan 0.000 0.923 537 D N 0.874 121.388 120.400 0.189 0.000 2.352 537 D HA 0.027 4.667 4.640 -0.001 0.000 0.232 537 D C 0.760 177.106 176.300 0.077 0.000 1.055 537 D CA 0.802 54.906 54.000 0.174 0.000 0.891 537 D CB -0.034 40.907 40.800 0.235 0.000 0.897 537 D HN 0.513 nan 8.370 nan 0.000 0.529 538 N N 0.294 119.023 118.700 0.048 0.000 2.322 538 N HA 0.059 4.799 4.740 -0.001 0.000 0.194 538 N C 0.219 175.716 175.510 -0.021 0.000 1.126 538 N CA -0.331 52.716 53.050 -0.005 0.000 0.845 538 N CB 0.486 38.965 38.487 -0.014 0.000 0.976 538 N HN 0.256 nan 8.380 nan 0.000 0.475 539 I N 1.632 122.185 120.570 -0.029 0.000 2.618 539 I HA -0.041 4.129 4.170 -0.001 0.000 0.284 539 I C -0.060 175.994 176.117 -0.104 0.000 1.146 539 I CA -0.201 61.039 61.300 -0.101 0.000 1.425 539 I CB 0.606 38.457 38.000 -0.248 0.000 1.383 539 I HN -0.256 nan 8.210 nan 0.000 0.562 540 V N 8.612 128.471 119.914 -0.091 0.000 2.530 540 V HA 0.257 4.376 4.120 -0.001 0.000 0.282 540 V C 0.326 176.369 176.094 -0.085 0.000 1.048 540 V CA -0.485 61.771 62.300 -0.072 0.000 0.997 540 V CB 0.919 32.710 31.823 -0.053 0.000 0.987 540 V HN 0.528 nan 8.190 nan 0.000 0.477 541 L N 4.018 125.202 121.223 -0.065 0.000 2.331 541 L HA 0.730 5.070 4.340 -0.001 0.000 0.275 541 L C 0.928 177.779 176.870 -0.031 0.000 1.022 541 L CA -0.399 54.407 54.840 -0.057 0.000 0.812 541 L CB 1.467 43.501 42.059 -0.043 0.000 1.257 541 L HN 0.723 nan 8.230 nan 0.000 0.435 542 G N 0.207 108.992 108.800 -0.024 0.000 2.543 542 G HA2 0.242 4.201 3.960 -0.001 0.000 0.290 542 G HA3 0.242 4.201 3.960 -0.001 0.000 0.290 542 G C -0.663 174.243 174.900 0.010 0.000 1.310 542 G CA -0.432 44.662 45.100 -0.008 0.000 1.025 542 G HN 0.656 nan 8.290 nan 0.000 0.502 543 E N -0.982 119.230 120.200 0.020 0.000 2.373 543 E HA 0.384 4.733 4.350 -0.001 0.000 0.267 543 E C 1.364 178.004 176.600 0.067 0.000 1.032 543 E CA 0.921 57.349 56.400 0.046 0.000 0.889 543 E CB 0.346 30.069 29.700 0.038 0.000 0.984 543 E HN 0.917 nan 8.360 nan 0.000 0.425 544 G N 2.851 111.715 108.800 0.107 0.000 2.304 544 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.252 544 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.252 544 G C 0.768 175.708 174.900 0.066 0.000 1.014 544 G CA 0.218 45.382 45.100 0.107 0.000 0.619 544 G HN 1.545 nan 8.290 nan 0.000 0.525 545 G N -0.757 108.068 108.800 0.042 0.000 2.370 545 G HA2 0.127 4.086 3.960 -0.001 0.000 0.295 545 G HA3 0.127 4.086 3.960 -0.001 0.000 0.295 545 G C 1.572 176.476 174.900 0.006 0.000 1.045 545 G CA 1.170 46.280 45.100 0.016 0.000 1.199 545 G HN 2.198 nan 8.290 nan 0.000 0.513 546 I N -0.006 120.565 120.570 0.002 0.000 2.335 546 I HA 0.007 4.176 4.170 -0.001 0.000 0.251 546 I C 2.728 178.837 176.117 -0.014 0.000 1.129 546 I CA 2.860 64.159 61.300 -0.003 0.000 1.402 546 I CB -1.041 36.958 38.000 -0.002 0.000 1.069 546 I HN 1.216 nan 8.210 nan 0.000 0.424 547 T N -2.204 112.334 114.554 -0.027 0.000 3.169 547 T HA 0.512 4.862 4.350 -0.001 0.000 0.250 547 T C 0.415 175.097 174.700 -0.030 0.000 1.111 547 T CA -0.094 61.984 62.100 -0.037 0.000 1.010 547 T CB -0.668 68.161 68.868 -0.065 0.000 0.984 547 T HN 0.526 nan 8.240 nan 0.000 0.537 548 L N 2.300 123.515 121.223 -0.013 0.000 2.360 548 L HA 0.533 4.872 4.340 -0.001 0.000 0.271 548 L C 0.860 177.746 176.870 0.026 0.000 1.057 548 L CA -1.125 53.729 54.840 0.023 0.000 0.803 548 L CB 1.467 43.544 42.059 0.031 0.000 1.207 548 L HN 0.229 nan 8.230 nan 0.000 0.445 549 S N 0.481 116.210 115.700 0.049 0.000 2.584 549 S HA 0.123 4.593 4.470 -0.001 0.000 0.270 549 S C 1.254 175.854 174.600 -0.001 0.000 1.346 549 S CA -0.163 58.046 58.200 0.014 0.000 1.018 549 S CB 1.250 64.468 63.200 0.028 0.000 0.899 549 S HN 0.802 nan 8.310 nan 0.000 0.542 550 G N 1.240 110.000 108.800 -0.067 0.000 2.476 550 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.218 550 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.218 550 G C 1.355 176.302 174.900 0.078 0.000 1.164 550 G CA 0.677 45.724 45.100 -0.088 0.000 0.768 550 G HN 1.048 nan 8.290 nan 0.000 0.560 551 G N -0.152 108.694 108.800 0.077 0.000 2.422 551 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.218 551 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.218 551 G C 1.794 176.754 174.900 0.099 0.000 1.140 551 G CA 1.032 46.201 45.100 0.114 0.000 0.775 551 G HN 0.514 nan 8.290 nan 0.000 0.545 552 Q N -0.362 119.489 119.800 0.085 0.000 2.020 552 Q HA -0.067 4.272 4.340 -0.001 0.000 0.202 552 Q C 2.596 178.651 176.000 0.091 0.000 0.982 552 Q CA 1.364 57.225 55.803 0.097 0.000 0.838 552 Q CB -0.210 28.604 28.738 0.127 0.000 0.899 552 Q HN 0.480 nan 8.270 nan 0.000 0.423 553 R N 0.581 121.129 120.500 0.081 0.000 2.096 553 R HA -0.210 4.129 4.340 -0.001 0.000 0.240 553 R C 2.153 178.495 176.300 0.070 0.000 1.139 553 R CA 1.536 57.679 56.100 0.072 0.000 0.952 553 R CB -0.374 29.965 30.300 0.063 0.000 0.854 553 R HN 0.254 nan 8.270 nan 0.000 0.436 554 A N 0.959 123.830 122.820 0.085 0.000 1.883 554 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 554 A C 2.234 179.854 177.584 0.061 0.000 1.186 554 A CA 1.653 53.729 52.037 0.064 0.000 0.624 554 A CB -0.486 18.573 19.000 0.099 0.000 0.822 554 A HN 0.418 nan 8.150 nan 0.000 0.444 555 R N -0.817 119.733 120.500 0.085 0.000 2.092 555 R HA 0.039 4.378 4.340 -0.001 0.000 0.231 555 R C 1.953 178.294 176.300 0.068 0.000 1.119 555 R CA 1.372 57.521 56.100 0.083 0.000 0.970 555 R CB -0.383 29.966 30.300 0.082 0.000 0.864 555 R HN 0.581 nan 8.270 nan 0.000 0.440 556 I N 0.151 120.764 120.570 0.071 0.000 2.252 556 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 556 I C 2.037 178.198 176.117 0.072 0.000 1.102 556 I CA 1.116 62.460 61.300 0.074 0.000 1.385 556 I CB -0.123 37.925 38.000 0.081 0.000 1.064 556 I HN 0.076 nan 8.210 nan 0.000 0.414 557 S N 0.906 116.642 115.700 0.060 0.000 2.370 557 S HA -0.200 4.269 4.470 -0.001 0.000 0.226 557 S C 1.915 176.539 174.600 0.039 0.000 1.033 557 S CA 1.378 59.607 58.200 0.048 0.000 1.011 557 S CB -0.461 62.744 63.200 0.008 0.000 0.852 557 S HN 0.310 nan 8.310 nan 0.000 0.457 558 L N 1.966 123.205 121.223 0.028 0.000 2.017 558 L HA 0.021 4.361 4.340 -0.001 0.000 0.208 558 L C 2.391 179.303 176.870 0.070 0.000 1.073 558 L CA 1.904 56.762 54.840 0.029 0.000 0.745 558 L CB -1.129 40.947 42.059 0.029 0.000 0.894 558 L HN 0.240 nan 8.230 nan 0.000 0.432 559 A N -0.330 122.535 122.820 0.075 0.000 1.908 559 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 559 A C 2.541 180.219 177.584 0.157 0.000 1.181 559 A CA 1.898 53.991 52.037 0.092 0.000 0.627 559 A CB -0.739 18.294 19.000 0.055 0.000 0.818 559 A HN 0.529 nan 8.150 nan 0.000 0.445 560 R N -0.367 120.218 120.500 0.141 0.000 2.096 560 R HA -0.185 4.154 4.340 -0.001 0.000 0.240 560 R C 2.280 178.714 176.300 0.224 0.000 1.139 560 R CA 1.725 57.931 56.100 0.176 0.000 0.952 560 R CB -0.441 29.939 30.300 0.134 0.000 0.854 560 R HN 0.458 nan 8.270 nan 0.000 0.436 561 A N -0.055 122.876 122.820 0.184 0.000 1.930 561 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 561 A C 2.219 180.008 177.584 0.341 0.000 1.175 561 A CA 1.418 53.593 52.037 0.229 0.000 0.627 561 A CB -0.267 18.836 19.000 0.172 0.000 0.815 561 A HN 0.253 nan 8.150 nan 0.000 0.443 562 V N -1.732 118.323 119.914 0.235 0.000 2.591 562 V HA -0.178 3.942 4.120 -0.001 0.000 0.249 562 V C 2.249 178.461 176.094 0.196 0.000 1.053 562 V CA 1.624 64.001 62.300 0.129 0.000 1.068 562 V CB -0.869 30.960 31.823 0.011 0.000 0.689 562 V HN 0.707 nan 8.190 nan 0.000 0.462 563 Y N 1.794 122.176 120.300 0.136 0.000 2.181 563 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 563 Y C 1.608 177.616 175.900 0.181 0.000 1.146 563 Y CA 1.308 59.495 58.100 0.145 0.000 1.164 563 Y CB -0.051 38.508 38.460 0.165 0.000 0.982 563 Y HN 0.122 nan 8.280 nan 0.000 0.515 564 K N 2.015 122.583 120.400 0.279 0.000 2.484 564 K HA -0.129 4.191 4.320 -0.001 0.000 0.280 564 K C -0.700 175.983 176.600 0.138 0.000 1.013 564 K CA 0.367 56.763 56.287 0.183 0.000 1.029 564 K CB 0.138 32.759 32.500 0.202 0.000 0.902 564 K HN 0.173 nan 8.250 nan 0.000 0.481 565 D N 3.521 123.944 120.400 0.039 0.000 2.402 565 D HA 0.250 4.890 4.640 -0.001 0.000 0.235 565 D C -1.153 175.153 176.300 0.010 0.000 1.226 565 D CA -0.166 53.866 54.000 0.052 0.000 0.918 565 D CB 0.433 41.236 40.800 0.004 0.000 1.043 565 D HN 0.557 nan 8.370 nan 0.000 0.506 566 A N 3.223 126.007 122.820 -0.061 0.000 2.387 566 A HA 0.476 4.796 4.320 -0.001 0.000 0.303 566 A C 0.492 177.968 177.584 -0.179 0.000 1.145 566 A CA -0.692 51.188 52.037 -0.261 0.000 0.801 566 A CB 1.281 19.899 19.000 -0.637 0.000 1.342 566 A HN 0.465 nan 8.150 nan 0.000 0.440 567 D N -0.845 119.490 120.400 -0.109 0.000 2.346 567 D HA 0.170 4.810 4.640 -0.001 0.000 0.206 567 D C -0.470 175.866 176.300 0.059 0.000 1.001 567 D CA 0.894 54.907 54.000 0.021 0.000 0.871 567 D CB 0.621 41.456 40.800 0.059 0.000 0.943 567 D HN 0.219 nan 8.370 nan 0.000 0.518 568 L N 0.421 121.599 121.223 -0.075 0.000 2.505 568 L HA 0.314 4.653 4.340 -0.001 0.000 0.266 568 L C -2.064 174.694 176.870 -0.187 0.000 0.954 568 L CA -0.821 54.006 54.840 -0.021 0.000 0.852 568 L CB 1.707 43.736 42.059 -0.049 0.000 1.282 568 L HN -0.246 nan 8.230 nan 0.000 0.403 569 Y N 5.400 125.740 120.300 0.066 0.000 2.328 569 Y HA 0.623 5.173 4.550 -0.001 0.000 0.337 569 Y C -0.452 175.498 175.900 0.083 0.000 0.966 569 Y CA -0.603 57.544 58.100 0.079 0.000 1.136 569 Y CB 1.649 40.148 38.460 0.065 0.000 1.170 569 Y HN 0.381 nan 8.280 nan 0.000 0.470 570 L N 6.058 127.427 121.223 0.244 0.000 2.295 570 L HA 0.471 4.811 4.340 -0.001 0.000 0.281 570 L C -1.004 176.028 176.870 0.271 0.000 1.018 570 L CA -0.446 54.543 54.840 0.249 0.000 0.841 570 L CB 0.680 42.899 42.059 0.267 0.000 1.218 570 L HN 0.514 nan 8.230 nan 0.000 0.424 571 L N 2.964 124.277 121.223 0.151 0.000 2.301 571 L HA 0.380 4.720 4.340 -0.001 0.000 0.278 571 L C -0.383 176.476 176.870 -0.018 0.000 1.022 571 L CA -0.388 54.470 54.840 0.030 0.000 0.854 571 L CB 1.432 43.478 42.059 -0.022 0.000 1.226 571 L HN 0.430 nan 8.230 nan 0.000 0.429 572 D N 2.589 122.969 120.400 -0.034 0.000 2.456 572 D HA 0.063 4.703 4.640 -0.001 0.000 0.219 572 D C 0.616 176.828 176.300 -0.147 0.000 1.126 572 D CA 0.168 54.157 54.000 -0.019 0.000 0.890 572 D CB 0.902 41.770 40.800 0.114 0.000 1.025 572 D HN 0.474 nan 8.370 nan 0.000 0.511 573 S N 4.351 119.949 115.700 -0.171 0.000 3.447 573 S HA -0.120 4.350 4.470 -0.001 0.000 0.371 573 S C -1.523 172.878 174.600 -0.332 0.000 0.951 573 S CA 0.130 58.194 58.200 -0.226 0.000 1.269 573 S CB -0.219 62.883 63.200 -0.163 0.000 0.919 573 S HN 0.536 nan 8.310 nan 0.000 0.516 574 P HA 0.124 nan 4.420 nan 0.000 0.241 574 P C 0.621 177.712 177.300 -0.348 0.000 1.191 574 P CA 0.505 63.309 63.100 -0.492 0.000 0.771 574 P CB -0.126 31.234 31.700 -0.568 0.000 0.929 575 F N -0.756 119.172 119.950 -0.036 0.000 2.653 575 F HA 0.395 4.921 4.527 -0.001 0.000 0.304 575 F C 2.269 178.041 175.800 -0.046 0.000 1.092 575 F CA -0.534 57.459 58.000 -0.012 0.000 1.279 575 F CB -1.214 37.807 39.000 0.036 0.000 1.044 575 F HN -0.092 nan 8.300 nan 0.000 0.564 576 G N -0.284 108.501 108.800 -0.025 0.000 2.469 576 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.220 576 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.220 576 G C 1.138 175.969 174.900 -0.115 0.000 1.136 576 G CA 0.797 45.800 45.100 -0.162 0.000 0.759 576 G HN 0.480 nan 8.290 nan 0.000 0.562 577 Y N 0.016 120.333 120.300 0.028 0.000 2.571 577 Y HA 0.457 5.006 4.550 -0.001 0.000 0.275 577 Y C 0.623 176.546 175.900 0.038 0.000 1.179 577 Y CA -0.955 57.157 58.100 0.020 0.000 1.242 577 Y CB 0.305 38.766 38.460 0.002 0.000 1.126 577 Y HN -0.041 nan 8.280 nan 0.000 0.524 578 L N 1.438 122.774 121.223 0.189 0.000 2.343 578 L HA 0.225 4.565 4.340 -0.001 0.000 0.275 578 L C 0.200 177.119 176.870 0.083 0.000 1.056 578 L CA -1.056 53.863 54.840 0.132 0.000 0.804 578 L CB 0.879 43.020 42.059 0.138 0.000 1.203 578 L HN 0.235 nan 8.230 nan 0.000 0.440 579 D N 1.334 121.764 120.400 0.050 0.000 2.361 579 D HA -0.001 4.639 4.640 -0.001 0.000 0.239 579 D C 1.271 177.569 176.300 -0.003 0.000 1.200 579 D CA -0.381 53.632 54.000 0.022 0.000 0.915 579 D CB 1.699 42.506 40.800 0.012 0.000 1.170 579 D HN 0.375 nan 8.370 nan 0.000 0.444 580 V N -0.823 119.081 119.914 -0.016 0.000 2.392 580 V HA -0.271 3.849 4.120 -0.001 0.000 0.249 580 V C 2.198 178.264 176.094 -0.046 0.000 1.059 580 V CA 1.086 63.363 62.300 -0.038 0.000 1.051 580 V CB -0.874 30.924 31.823 -0.042 0.000 0.658 580 V HN 0.416 nan 8.190 nan 0.000 0.455 581 L N 1.032 122.236 121.223 -0.033 0.000 2.005 581 L HA -0.060 4.280 4.340 -0.001 0.000 0.207 581 L C 2.858 179.703 176.870 -0.042 0.000 1.072 581 L CA 2.629 57.449 54.840 -0.033 0.000 0.744 581 L CB -1.810 40.235 42.059 -0.024 0.000 0.895 581 L HN 0.414 nan 8.230 nan 0.000 0.433 582 T N -1.080 113.453 114.554 -0.036 0.000 2.788 582 T HA -0.234 4.116 4.350 -0.001 0.000 0.268 582 T C 1.764 176.410 174.700 -0.089 0.000 1.044 582 T CA 1.442 63.518 62.100 -0.039 0.000 1.139 582 T CB -0.103 68.761 68.868 -0.007 0.000 0.867 582 T HN 0.416 nan 8.240 nan 0.000 0.454 583 E N 1.242 121.367 120.200 -0.126 0.000 2.051 583 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 583 E C 2.302 178.702 176.600 -0.333 0.000 0.991 583 E CA 1.128 57.334 56.400 -0.322 0.000 0.799 583 E CB -0.100 29.461 29.700 -0.231 0.000 0.748 583 E HN 0.395 nan 8.360 nan 0.000 0.449 584 K N 0.205 120.522 120.400 -0.140 0.000 2.044 584 K HA -0.215 4.105 4.320 -0.001 0.000 0.210 584 K C 2.068 178.647 176.600 -0.035 0.000 1.049 584 K CA 1.759 58.021 56.287 -0.041 0.000 0.927 584 K CB 0.001 32.489 32.500 -0.021 0.000 0.713 584 K HN 0.076 nan 8.250 nan 0.000 0.443 585 E N 0.733 120.896 120.200 -0.061 0.000 2.085 585 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 585 E C 2.094 178.651 176.600 -0.072 0.000 0.994 585 E CA 1.272 57.638 56.400 -0.056 0.000 0.801 585 E CB -0.209 29.462 29.700 -0.048 0.000 0.743 585 E HN 0.484 nan 8.360 nan 0.000 0.453 586 I N -0.081 120.429 120.570 -0.099 0.000 2.333 586 I HA -0.171 3.998 4.170 -0.001 0.000 0.246 586 I C 2.383 178.453 176.117 -0.078 0.000 1.106 586 I CA 0.515 61.773 61.300 -0.069 0.000 1.411 586 I CB -0.317 37.682 38.000 -0.002 0.000 1.082 586 I HN -0.027 nan 8.210 nan 0.000 0.420 587 F N 2.271 121.997 119.950 -0.372 0.000 2.095 587 F HA -0.262 4.264 4.527 -0.001 0.000 0.298 587 F C 2.460 178.162 175.800 -0.164 0.000 1.104 587 F CA 1.896 59.703 58.000 -0.321 0.000 1.232 587 F CB -0.020 38.649 39.000 -0.552 0.000 0.987 587 F HN 0.028 nan 8.300 nan 0.000 0.475 588 E N -0.471 119.602 120.200 -0.211 0.000 2.028 588 E HA -0.154 4.196 4.350 -0.001 0.000 0.190 588 E C 2.319 178.790 176.600 -0.214 0.000 0.984 588 E CA 1.480 57.735 56.400 -0.242 0.000 0.800 588 E CB -0.258 29.392 29.700 -0.083 0.000 0.758 588 E HN 0.315 nan 8.360 nan 0.000 0.448 589 S N -0.096 115.519 115.700 -0.142 0.000 2.395 589 S HA -0.091 4.379 4.470 -0.001 0.000 0.225 589 S C 1.916 176.444 174.600 -0.121 0.000 1.027 589 S CA 0.399 58.531 58.200 -0.113 0.000 0.965 589 S CB -0.040 63.112 63.200 -0.080 0.000 0.812 589 S HN 0.357 nan 8.310 nan 0.000 0.482 590 C N 0.780 120.009 119.300 -0.118 0.000 2.823 590 C HA 0.159 4.619 4.460 -0.001 0.000 0.284 590 C C 2.593 177.491 174.990 -0.153 0.000 1.358 590 C CA 0.299 59.256 59.018 -0.101 0.000 1.697 590 C CB -1.025 26.697 27.740 -0.030 0.000 2.137 590 C HN 0.357 nan 8.230 nan 0.000 0.564 591 V N 0.607 120.412 119.914 -0.182 0.000 2.295 591 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 591 V C 2.512 178.406 176.094 -0.334 0.000 1.049 591 V CA 2.430 64.591 62.300 -0.232 0.000 1.024 591 V CB -0.961 30.755 31.823 -0.178 0.000 0.648 591 V HN 0.773 nan 8.190 nan 0.000 0.447 592 C N -1.091 117.918 119.300 -0.484 0.000 2.492 592 C HA -0.024 4.435 4.460 -0.001 0.000 0.279 592 C C 2.923 177.781 174.990 -0.220 0.000 1.335 592 C CA 0.708 59.491 59.018 -0.392 0.000 1.734 592 C CB -0.459 26.982 27.740 -0.499 0.000 2.027 592 C HN 0.540 nan 8.230 nan 0.000 0.496 593 K N -0.267 120.019 120.400 -0.190 0.000 2.214 593 K HA 0.208 4.528 4.320 -0.001 0.000 0.210 593 K C 1.639 178.177 176.600 -0.102 0.000 1.036 593 K CA 0.282 56.495 56.287 -0.124 0.000 0.958 593 K CB -1.186 31.250 32.500 -0.107 0.000 0.973 593 K HN 0.342 nan 8.250 nan 0.000 0.466 594 L N 1.220 122.378 121.223 -0.108 0.000 2.042 594 L HA 0.063 4.402 4.340 -0.001 0.000 0.210 594 L C 1.861 178.665 176.870 -0.111 0.000 1.076 594 L CA 2.023 56.806 54.840 -0.095 0.000 0.749 594 L CB -0.445 41.555 42.059 -0.098 0.000 0.893 594 L HN 0.270 nan 8.230 nan 0.000 0.432 595 M N -1.345 118.166 119.600 -0.148 0.000 2.551 595 M HA 0.213 4.693 4.480 -0.001 0.000 0.252 595 M C 1.769 178.000 176.300 -0.115 0.000 1.219 595 M CA 0.382 55.577 55.300 -0.174 0.000 0.978 595 M CB -0.077 32.368 32.600 -0.259 0.000 1.533 595 M HN 0.273 nan 8.290 nan 0.000 0.474 596 A N 1.559 124.325 122.820 -0.090 0.000 1.986 596 A HA -0.188 4.132 4.320 -0.001 0.000 0.220 596 A C 1.610 179.177 177.584 -0.029 0.000 1.171 596 A CA 1.935 53.933 52.037 -0.064 0.000 0.640 596 A CB -0.708 18.259 19.000 -0.055 0.000 0.811 596 A HN 0.666 nan 8.150 nan 0.000 0.451 597 N N -0.919 117.771 118.700 -0.017 0.000 2.230 597 N HA 0.075 4.814 4.740 -0.001 0.000 0.202 597 N C -0.428 175.106 175.510 0.040 0.000 1.119 597 N CA -0.040 53.018 53.050 0.013 0.000 0.851 597 N CB 0.451 38.948 38.487 0.016 0.000 0.990 597 N HN 0.165 nan 8.380 nan 0.000 0.497 598 K N 0.939 121.361 120.400 0.035 0.000 2.110 598 K HA 0.274 4.594 4.320 -0.001 0.000 0.263 598 K C -0.196 176.487 176.600 0.138 0.000 0.975 598 K CA -0.284 56.070 56.287 0.112 0.000 0.895 598 K CB 1.248 33.793 32.500 0.075 0.000 1.060 598 K HN -0.114 nan 8.250 nan 0.000 0.448 599 T N 3.515 118.187 114.554 0.196 0.000 2.779 599 T HA 0.255 4.604 4.350 -0.001 0.000 0.296 599 T C 0.137 174.972 174.700 0.224 0.000 0.938 599 T CA -0.176 62.030 62.100 0.177 0.000 1.119 599 T CB 0.174 69.142 68.868 0.167 0.000 0.891 599 T HN 0.249 nan 8.240 nan 0.000 0.526 600 R N 2.618 123.215 120.500 0.163 0.000 2.574 600 R HA 0.553 4.892 4.340 -0.001 0.000 0.288 600 R C -0.957 175.412 176.300 0.114 0.000 1.004 600 R CA -0.601 55.595 56.100 0.159 0.000 0.895 600 R CB 1.927 32.284 30.300 0.096 0.000 1.191 600 R HN 0.556 nan 8.270 nan 0.000 0.444 601 I N 4.007 124.643 120.570 0.109 0.000 2.382 601 I HA 0.282 4.451 4.170 -0.001 0.000 0.286 601 I C -1.030 175.132 176.117 0.075 0.000 1.002 601 I CA -0.957 60.381 61.300 0.064 0.000 1.135 601 I CB 1.709 39.725 38.000 0.027 0.000 1.288 601 I HN 0.288 nan 8.210 nan 0.000 0.448 602 L N 8.446 129.712 121.223 0.071 0.000 2.298 602 L HA 0.462 4.801 4.340 -0.001 0.000 0.284 602 L C -0.517 176.381 176.870 0.048 0.000 1.013 602 L CA -0.394 54.485 54.840 0.065 0.000 0.824 602 L CB 1.546 43.677 42.059 0.120 0.000 1.221 602 L HN 0.292 nan 8.230 nan 0.000 0.418 603 V N 5.109 125.034 119.914 0.018 0.000 2.397 603 V HA 0.448 4.568 4.120 -0.001 0.000 0.262 603 V C 0.436 176.537 176.094 0.012 0.000 1.047 603 V CA 0.241 62.550 62.300 0.014 0.000 1.003 603 V CB 0.275 32.103 31.823 0.008 0.000 1.037 603 V HN 0.915 nan 8.190 nan 0.000 0.480 604 T N 2.997 117.581 114.554 0.050 0.000 2.942 604 T HA 0.332 4.682 4.350 -0.001 0.000 0.327 604 T C 0.336 175.062 174.700 0.043 0.000 1.360 604 T CA -0.233 61.918 62.100 0.085 0.000 1.055 604 T CB 1.981 70.994 68.868 0.242 0.000 1.261 604 T HN 0.446 nan 8.240 nan 0.000 0.485 605 S N 1.590 117.289 115.700 -0.003 0.000 2.603 605 S HA 0.239 4.708 4.470 -0.001 0.000 0.232 605 S C 0.375 174.917 174.600 -0.097 0.000 1.016 605 S CA -0.416 57.767 58.200 -0.027 0.000 0.976 605 S CB 0.175 63.362 63.200 -0.022 0.000 0.921 605 S HN 0.613 nan 8.310 nan 0.000 0.516 606 K N 1.930 122.207 120.400 -0.205 0.000 2.419 606 K HA 0.148 4.468 4.320 -0.001 0.000 0.282 606 K C 1.230 177.611 176.600 -0.365 0.000 1.056 606 K CA 0.089 56.130 56.287 -0.409 0.000 1.035 606 K CB 0.228 32.149 32.500 -0.965 0.000 0.921 606 K HN -0.062 nan 8.250 nan 0.000 0.472 607 M N 2.846 122.296 119.600 -0.251 0.000 2.149 607 M HA -0.175 4.305 4.480 -0.001 0.000 0.261 607 M C 2.446 178.526 176.300 -0.366 0.000 1.064 607 M CA 2.344 57.515 55.300 -0.215 0.000 1.102 607 M CB -1.457 31.107 32.600 -0.060 0.000 1.369 607 M HN 0.893 nan 8.290 nan 0.000 0.408 608 E N -1.070 118.923 120.200 -0.345 0.000 2.110 608 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 608 E C 1.477 177.930 176.600 -0.245 0.000 0.988 608 E CA 2.132 58.364 56.400 -0.280 0.000 0.804 608 E CB -1.308 28.256 29.700 -0.226 0.000 0.745 608 E HN 0.954 nan 8.360 nan 0.000 0.458 609 H N -0.276 118.506 119.070 -0.481 0.000 2.372 609 H HA 0.193 4.748 4.556 -0.001 0.000 0.301 609 H C 2.462 177.650 175.328 -0.233 0.000 1.065 609 H CA 0.721 56.414 56.048 -0.591 0.000 1.364 609 H CB 0.108 29.429 29.762 -0.736 0.000 1.406 609 H HN 0.259 nan 8.280 nan 0.000 0.521 610 L N 1.064 122.180 121.223 -0.178 0.000 2.042 610 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 610 L C 2.574 179.186 176.870 -0.429 0.000 1.076 610 L CA 1.273 55.993 54.840 -0.200 0.000 0.749 610 L CB -0.451 41.515 42.059 -0.155 0.000 0.893 610 L HN 0.252 nan 8.230 nan 0.000 0.432 611 K N 0.546 120.428 120.400 -0.864 0.000 2.113 611 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 611 K C 2.071 178.583 176.600 -0.146 0.000 1.047 611 K CA 1.499 57.327 56.287 -0.765 0.000 0.928 611 K CB 0.118 32.258 32.500 -0.600 0.000 0.716 611 K HN 0.100 nan 8.250 nan 0.000 0.446 612 K N -0.514 119.886 120.400 0.000 0.000 2.393 612 K HA 0.233 4.552 4.320 -0.001 0.000 0.193 612 K C 0.401 177.076 176.600 0.125 0.000 1.026 612 K CA 0.424 56.784 56.287 0.121 0.000 1.064 612 K CB 0.508 33.163 32.500 0.259 0.000 0.833 612 K HN 0.382 nan 8.250 nan 0.000 0.521 613 A N 1.619 124.514 122.820 0.124 0.000 2.407 613 A HA 0.201 4.521 4.320 -0.001 0.000 0.248 613 A C 0.760 178.412 177.584 0.114 0.000 1.082 613 A CA -0.288 51.827 52.037 0.130 0.000 0.785 613 A CB 0.196 19.279 19.000 0.138 0.000 1.020 613 A HN 0.238 nan 8.150 nan 0.000 0.489 614 D N 0.546 121.006 120.400 0.100 0.000 2.123 614 D HA -0.002 4.638 4.640 -0.001 0.000 0.200 614 D C 0.235 176.591 176.300 0.093 0.000 0.976 614 D CA 1.334 55.387 54.000 0.089 0.000 0.831 614 D CB 0.238 41.085 40.800 0.078 0.000 0.974 614 D HN 0.351 nan 8.370 nan 0.000 0.469 615 K N 0.130 120.594 120.400 0.106 0.000 2.477 615 K HA 0.560 4.880 4.320 -0.001 0.000 0.255 615 K C -0.620 176.067 176.600 0.145 0.000 0.952 615 K CA -0.652 55.695 56.287 0.101 0.000 0.826 615 K CB 2.865 35.439 32.500 0.123 0.000 1.331 615 K HN -0.104 nan 8.250 nan 0.000 0.437 616 I N 1.948 122.627 120.570 0.181 0.000 2.545 616 I HA 0.356 4.526 4.170 -0.001 0.000 0.292 616 I C -1.073 175.215 176.117 0.286 0.000 1.040 616 I CA -1.139 60.312 61.300 0.252 0.000 1.068 616 I CB 2.009 40.238 38.000 0.381 0.000 1.251 616 I HN 0.259 nan 8.210 nan 0.000 0.424 617 L N 7.901 129.258 121.223 0.223 0.000 2.343 617 L HA 0.603 4.943 4.340 -0.001 0.000 0.278 617 L C -1.093 175.906 176.870 0.215 0.000 0.996 617 L CA -0.064 54.900 54.840 0.207 0.000 0.831 617 L CB 1.177 43.237 42.059 0.002 0.000 1.232 617 L HN 0.395 nan 8.230 nan 0.000 0.413 618 I N 6.131 126.896 120.570 0.324 0.000 2.304 618 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 618 I C -0.336 175.947 176.117 0.277 0.000 1.018 618 I CA -0.432 61.050 61.300 0.304 0.000 1.260 618 I CB 1.015 39.264 38.000 0.414 0.000 1.390 618 I HN 0.464 nan 8.210 nan 0.000 0.475 619 L N 5.920 127.252 121.223 0.182 0.000 2.357 619 L HA 0.411 4.751 4.340 -0.001 0.000 0.273 619 L C -0.487 176.497 176.870 0.191 0.000 1.080 619 L CA -0.518 54.419 54.840 0.162 0.000 0.803 619 L CB 0.953 43.064 42.059 0.087 0.000 1.174 619 L HN 0.571 nan 8.230 nan 0.000 0.443 620 H N 1.769 120.891 119.070 0.087 0.000 3.018 620 H HA 0.169 4.724 4.556 -0.001 0.000 0.334 620 H C -0.713 174.639 175.328 0.041 0.000 0.983 620 H CA -0.574 55.498 56.048 0.039 0.000 1.363 620 H CB 0.873 30.652 29.762 0.028 0.000 1.668 620 H HN 0.653 nan 8.280 nan 0.000 0.513 621 E N 3.824 123.764 120.200 -0.433 0.000 2.202 621 E HA -0.303 4.046 4.350 -0.001 0.000 0.214 621 E C 0.981 177.525 176.600 -0.094 0.000 1.303 621 E CA 0.929 57.169 56.400 -0.268 0.000 0.714 621 E CB -1.324 28.183 29.700 -0.322 0.000 1.130 621 E HN 1.169 nan 8.360 nan 0.000 0.356 622 G N -1.098 107.674 108.800 -0.047 0.000 2.225 622 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.254 622 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.254 622 G C 0.374 175.276 174.900 0.003 0.000 0.988 622 G CA 0.310 45.395 45.100 -0.025 0.000 0.625 622 G HN 0.431 nan 8.290 nan 0.000 0.527 623 S N -0.400 115.330 115.700 0.051 0.000 2.654 623 S HA 0.647 5.117 4.470 -0.001 0.000 0.283 623 S C 0.382 175.064 174.600 0.137 0.000 1.180 623 S CA 0.337 58.589 58.200 0.086 0.000 1.021 623 S CB 1.783 65.054 63.200 0.119 0.000 1.018 623 S HN 0.821 nan 8.310 nan 0.000 0.532 624 S N 1.025 116.795 115.700 0.118 0.000 2.414 624 S HA 0.133 4.603 4.470 -0.001 0.000 0.290 624 S C 0.488 175.209 174.600 0.201 0.000 1.160 624 S CA -0.472 57.815 58.200 0.145 0.000 1.069 624 S CB -0.461 62.788 63.200 0.082 0.000 1.012 624 S HN 0.726 nan 8.310 nan 0.000 0.510 625 Y N 5.889 126.282 120.300 0.155 0.000 2.286 625 Y HA 0.301 4.851 4.550 -0.001 0.000 0.293 625 Y C 0.017 176.065 175.900 0.248 0.000 1.124 625 Y CA 0.649 58.849 58.100 0.166 0.000 1.178 625 Y CB 0.281 38.832 38.460 0.152 0.000 1.010 625 Y HN 0.693 nan 8.280 nan 0.000 0.536 626 F N 0.169 120.190 119.950 0.119 0.000 2.635 626 F HA 0.363 4.889 4.527 -0.000 0.000 0.314 626 F C -2.344 173.578 175.800 0.204 0.000 1.119 626 F CA -1.494 56.545 58.000 0.065 0.000 1.000 626 F CB 0.975 40.015 39.000 0.067 0.000 1.278 626 F HN -0.177 nan 8.300 nan 0.000 0.446 627 Y N 5.111 124.852 120.300 -0.932 0.000 2.354 627 Y HA 0.785 5.334 4.550 -0.001 0.000 0.330 627 Y C -0.525 174.742 175.900 -1.055 0.000 1.011 627 Y CA -0.383 57.294 58.100 -0.705 0.000 1.099 627 Y CB 1.648 39.948 38.460 -0.266 0.000 1.179 627 Y HN 1.033 nan 8.280 nan 0.000 0.442 628 G N 2.355 110.453 108.800 -1.170 0.000 2.344 628 G HA2 0.358 4.318 3.960 -0.001 0.000 0.282 628 G HA3 0.358 4.318 3.960 -0.001 0.000 0.282 628 G C -0.917 173.918 174.900 -0.110 0.000 1.281 628 G CA -0.293 44.365 45.100 -0.737 0.000 0.877 628 G HN 0.872 nan 8.290 nan 0.000 0.494 629 T N -1.920 112.684 114.554 0.083 0.000 2.824 629 T HA 0.518 4.868 4.350 -0.001 0.000 0.277 629 T C 1.060 175.955 174.700 0.325 0.000 0.975 629 T CA 0.179 62.392 62.100 0.189 0.000 0.966 629 T CB 1.339 70.277 68.868 0.116 0.000 1.054 629 T HN 0.799 nan 8.240 nan 0.000 0.533 630 F N 0.707 120.730 119.950 0.122 0.000 2.234 630 F HA 0.026 4.553 4.527 -0.001 0.000 0.299 630 F C 2.779 178.595 175.800 0.026 0.000 1.087 630 F CA 1.594 59.633 58.000 0.065 0.000 1.340 630 F CB -0.672 38.359 39.000 0.052 0.000 1.031 630 F HN 0.690 nan 8.300 nan 0.000 0.500 631 S N -0.054 115.673 115.700 0.045 0.000 2.368 631 S HA -0.213 4.256 4.470 -0.001 0.000 0.225 631 S C 1.957 176.507 174.600 -0.083 0.000 1.030 631 S CA 1.624 59.793 58.200 -0.051 0.000 0.999 631 S CB -0.560 62.658 63.200 0.030 0.000 0.844 631 S HN 0.592 nan 8.310 nan 0.000 0.459 632 E N 0.454 120.665 120.200 0.019 0.000 2.070 632 E HA -0.190 4.160 4.350 -0.001 0.000 0.197 632 E C 2.113 178.680 176.600 -0.056 0.000 1.004 632 E CA 1.536 57.980 56.400 0.072 0.000 0.805 632 E CB -0.392 29.465 29.700 0.262 0.000 0.744 632 E HN 0.476 nan 8.360 nan 0.000 0.451 633 L N 1.227 122.298 121.223 -0.254 0.000 2.046 633 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 633 L C 2.591 179.156 176.870 -0.509 0.000 1.077 633 L CA 2.657 57.077 54.840 -0.700 0.000 0.747 633 L CB -0.864 40.657 42.059 -0.896 0.000 0.896 633 L HN 0.131 nan 8.230 nan 0.000 0.432 634 Q N -0.884 118.593 119.800 -0.539 0.000 2.230 634 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 634 Q C 1.910 177.763 176.000 -0.245 0.000 0.963 634 Q CA 1.579 57.123 55.803 -0.430 0.000 0.866 634 Q CB -1.267 27.153 28.738 -0.529 0.000 0.931 634 Q HN 0.684 nan 8.270 nan 0.000 0.452 635 N N -0.339 118.243 118.700 -0.195 0.000 2.512 635 N HA 0.127 4.867 4.740 -0.001 0.000 0.183 635 N C 0.515 175.967 175.510 -0.097 0.000 1.073 635 N CA 0.291 53.273 53.050 -0.115 0.000 0.911 635 N CB -0.025 38.418 38.487 -0.074 0.000 0.964 635 N HN 0.573 nan 8.380 nan 0.000 0.447 636 L N 0.000 121.148 121.223 -0.125 0.000 2.949 636 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 636 L CA 0.000 54.782 54.840 -0.096 0.000 0.813 636 L CB 0.000 41.997 42.059 -0.103 0.000 0.961 636 L HN 0.000 nan 8.230 nan 0.000 0.502