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 2uvk_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVLPETPVPF KSGTGAIDND TVYIGLGSAG TAWYKLDTQA KDKKWTALAA DATA SEQUENCE FPGGPRDQAT SAFIDGNLYV FGGIGKNSEG LTQVFNDVHK YNPKTNSWVK DATA SEQUENCE LXSHAPXGXA GHVTFVHNGK AYVTGGVNQN IFNGYFEDLN EAGKDSTAID DATA SEQUENCE KINAHYFDKK AEDYFFNKFL LSFDPSTQQW SYAGESPWYG TAGAAVVNKG DATA SEQUENCE DKTWLINGEA KPGLRTDAVF ELDFTGNNLK WNKLAPVSSP DGVAGGFAGI DATA SEQUENCE SNDSLIFAGG AGFKGSRENY QNGKNYAHEG LKKSYSTDIH LWHNGKWDKS DATA SEQUENCE GELSQGRAYG VSLPWNNSLL IIGGETAGGK AVTDSVLITV KDNKVTVQN 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.622 174.600 0.036 0.000 1.055 1 S CA 0.000 58.219 58.200 0.032 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 V N 1.877 121.821 119.914 0.050 0.000 2.626 2 V HA 0.435 4.558 4.120 0.006 0.000 0.252 2 V C 0.827 176.957 176.094 0.060 0.000 1.067 2 V CA 0.897 63.242 62.300 0.076 0.000 1.081 2 V CB -0.845 31.052 31.823 0.124 0.000 0.686 2 V HN 0.545 nan 8.190 nan 0.000 0.468 3 L N -0.080 121.159 121.223 0.026 0.000 2.303 3 L HA 0.592 4.936 4.340 0.006 0.000 0.266 3 L C -2.445 174.433 176.870 0.012 0.000 1.011 3 L CA -2.449 52.360 54.840 -0.051 0.000 0.818 3 L CB 1.741 43.746 42.059 -0.089 0.000 1.326 3 L HN -0.077 nan 8.230 nan 0.000 0.435 4 P HA -0.016 nan 4.420 nan 0.000 0.268 4 P C -0.837 176.612 177.300 0.248 0.000 1.208 4 P CA -0.230 62.903 63.100 0.054 0.000 0.777 4 P CB 0.268 31.948 31.700 -0.032 0.000 0.875 5 E N 0.548 120.837 120.200 0.148 0.000 2.442 5 E HA 0.020 4.374 4.350 0.006 0.000 0.262 5 E C 0.333 176.964 176.600 0.052 0.000 1.004 5 E CA 0.438 56.894 56.400 0.092 0.000 0.928 5 E CB -0.276 29.436 29.700 0.021 0.000 0.937 5 E HN 0.464 nan 8.360 nan 0.000 0.446 6 T N 0.170 114.622 114.554 -0.169 0.000 2.932 6 T HA 0.100 4.453 4.350 0.006 0.000 0.312 6 T C -1.779 172.602 174.700 -0.532 0.000 1.071 6 T CA -1.385 60.311 62.100 -0.673 0.000 1.128 6 T CB 0.590 69.028 68.868 -0.718 0.000 0.984 6 T HN 0.124 nan 8.240 nan 0.000 0.549 7 P HA 0.043 nan 4.420 nan 0.000 0.222 7 P C 0.361 177.494 177.300 -0.279 0.000 1.147 7 P CA 0.638 63.453 63.100 -0.476 0.000 0.790 7 P CB -0.098 31.199 31.700 -0.672 0.000 0.780 8 V N -7.566 112.176 119.914 -0.286 0.000 3.078 8 V HA 0.652 4.776 4.120 0.006 0.000 0.311 8 V C -3.076 172.972 176.094 -0.076 0.000 1.138 8 V CA -3.346 58.884 62.300 -0.117 0.000 1.007 8 V CB 1.516 33.315 31.823 -0.040 0.000 1.045 8 V HN -0.361 nan 8.190 nan 0.000 0.432 9 P HA 0.216 nan 4.420 nan 0.000 0.265 9 P C -1.145 176.222 177.300 0.111 0.000 1.193 9 P CA 0.639 63.757 63.100 0.031 0.000 0.765 9 P CB -0.074 31.635 31.700 0.015 0.000 0.823 10 F N 4.195 124.096 119.950 -0.082 0.000 2.824 10 F HA 0.319 4.849 4.527 0.005 0.000 0.375 10 F C -0.087 175.692 175.800 -0.035 0.000 1.190 10 F CA -0.863 57.081 58.000 -0.093 0.000 1.180 10 F CB 0.808 39.712 39.000 -0.161 0.000 1.477 10 F HN 0.133 nan 8.300 nan 0.000 0.542 11 K N 2.000 122.236 120.400 -0.273 0.000 2.328 11 K HA 0.567 4.891 4.320 0.006 0.000 0.246 11 K C 0.336 176.743 176.600 -0.321 0.000 0.955 11 K CA -0.750 55.382 56.287 -0.260 0.000 0.817 11 K CB 1.916 34.384 32.500 -0.053 0.000 1.208 11 K HN 0.284 nan 8.250 nan 0.000 0.432 12 S N -0.375 115.174 115.700 -0.252 0.000 3.476 12 S HA -0.154 4.319 4.470 0.006 0.000 0.309 12 S C 0.494 174.932 174.600 -0.270 0.000 1.222 12 S CA 0.960 59.032 58.200 -0.214 0.000 0.922 12 S CB -1.452 61.642 63.200 -0.178 0.000 1.023 12 S HN 1.048 nan 8.310 nan 0.000 0.591 13 G N -0.455 108.049 108.800 -0.493 0.000 2.531 13 G HA2 0.644 4.607 3.960 0.006 0.000 0.281 13 G HA3 0.644 4.607 3.960 0.006 0.000 0.281 13 G C -0.202 174.579 174.900 -0.199 0.000 1.382 13 G CA 0.427 45.282 45.100 -0.408 0.000 1.045 13 G HN 0.675 nan 8.290 nan 0.000 0.533 14 T N -2.795 111.730 114.554 -0.049 0.000 2.816 14 T HA 0.715 5.069 4.350 0.006 0.000 0.299 14 T C -0.340 174.459 174.700 0.165 0.000 1.230 14 T CA 0.414 62.560 62.100 0.076 0.000 1.007 14 T CB 1.562 70.505 68.868 0.125 0.000 1.289 14 T HN 1.663 nan 8.240 nan 0.000 0.508 15 G N 0.071 109.051 108.800 0.301 0.000 2.506 15 G HA2 0.778 4.741 3.960 0.006 0.000 0.292 15 G HA3 0.778 4.741 3.960 0.006 0.000 0.292 15 G C -1.659 173.499 174.900 0.430 0.000 1.425 15 G CA 0.022 45.365 45.100 0.406 0.000 0.788 15 G HN 1.209 nan 8.290 nan 0.000 0.490 16 A N -0.805 122.298 122.820 0.472 0.000 2.612 16 A HA 0.820 5.143 4.320 0.006 0.000 0.293 16 A C -1.737 176.078 177.584 0.386 0.000 1.075 16 A CA -0.465 51.824 52.037 0.420 0.000 0.680 16 A CB 1.597 20.875 19.000 0.463 0.000 1.279 16 A HN 1.708 nan 8.150 nan 0.000 0.411 17 I N 0.715 121.445 120.570 0.267 0.000 2.465 17 I HA 0.589 4.763 4.170 0.006 0.000 0.291 17 I C -1.557 174.552 176.117 -0.012 0.000 1.014 17 I CA -0.336 61.058 61.300 0.155 0.000 1.093 17 I CB 1.839 39.919 38.000 0.132 0.000 1.267 17 I HN 0.678 nan 8.210 nan 0.000 0.431 18 D N 6.130 126.422 120.400 -0.180 0.000 2.454 18 D HA 0.415 5.059 4.640 0.006 0.000 0.247 18 D C 0.236 176.439 176.300 -0.162 0.000 1.129 18 D CA -0.036 53.680 54.000 -0.474 0.000 0.877 18 D CB 0.556 40.599 40.800 -1.263 0.000 1.082 18 D HN 0.802 nan 8.370 nan 0.000 0.537 19 N N 2.384 121.057 118.700 -0.045 0.000 2.635 19 N HA -0.285 4.459 4.740 0.006 0.000 0.174 19 N C -0.121 175.430 175.510 0.068 0.000 0.435 19 N CA 1.948 55.017 53.050 0.032 0.000 1.657 19 N CB -0.755 37.746 38.487 0.023 0.000 1.371 19 N HN 0.442 nan 8.380 nan 0.000 0.396 20 D N -0.043 120.382 120.400 0.041 0.000 2.398 20 D HA 0.179 4.823 4.640 0.006 0.000 0.210 20 D C -0.518 175.739 176.300 -0.073 0.000 1.094 20 D CA 0.621 54.652 54.000 0.052 0.000 0.839 20 D CB 0.448 41.294 40.800 0.077 0.000 0.963 20 D HN 0.250 nan 8.370 nan 0.000 0.506 21 T N 0.873 115.371 114.554 -0.094 0.000 2.758 21 T HA 0.390 4.744 4.350 0.006 0.000 0.285 21 T C 0.148 174.730 174.700 -0.197 0.000 0.981 21 T CA -0.443 61.542 62.100 -0.191 0.000 0.965 21 T CB 2.367 71.132 68.868 -0.171 0.000 0.927 21 T HN -0.298 nan 8.240 nan 0.000 0.448 22 V N 4.505 124.259 119.914 -0.267 0.000 2.481 22 V HA 0.423 4.547 4.120 0.006 0.000 0.286 22 V C -0.955 175.100 176.094 -0.064 0.000 1.042 22 V CA -0.713 61.542 62.300 -0.075 0.000 0.928 22 V CB 0.656 32.429 31.823 -0.083 0.000 0.986 22 V HN 0.799 nan 8.190 nan 0.000 0.462 23 Y N 5.294 125.759 120.300 0.275 0.000 2.341 23 Y HA 0.746 5.299 4.550 0.005 0.000 0.338 23 Y C 0.217 176.370 175.900 0.421 0.000 0.965 23 Y CA -0.771 57.576 58.100 0.411 0.000 1.108 23 Y CB 1.750 40.476 38.460 0.443 0.000 1.180 23 Y HN 0.605 nan 8.280 nan 0.000 0.458 24 I N 0.021 120.819 120.570 0.379 0.000 2.828 24 I HA 1.109 5.283 4.170 0.006 0.000 0.302 24 I C -0.257 175.456 176.117 -0.673 0.000 1.101 24 I CA -0.807 60.428 61.300 -0.109 0.000 1.031 24 I CB 2.642 40.411 38.000 -0.385 0.000 1.231 24 I HN 0.677 nan 8.210 nan 0.000 0.427 25 G N 3.430 111.548 108.800 -1.137 0.000 2.441 25 G HA2 0.570 4.534 3.960 0.006 0.000 0.294 25 G HA3 0.570 4.534 3.960 0.006 0.000 0.294 25 G C -0.968 173.433 174.900 -0.832 0.000 1.393 25 G CA -0.536 43.649 45.100 -1.526 0.000 0.796 25 G HN 1.048 nan 8.290 nan 0.000 0.494 26 L N -0.982 119.847 121.223 -0.657 0.000 7.386 26 L HA 0.024 4.367 4.340 0.006 0.000 0.177 26 L C 1.899 178.695 176.870 -0.122 0.000 1.147 26 L CA 1.160 55.794 54.840 -0.345 0.000 1.322 26 L CB -1.318 40.496 42.059 -0.408 0.000 2.710 26 L HN 2.755 nan 8.230 nan 0.000 1.122 27 G N -0.299 108.410 108.800 -0.152 0.000 2.596 27 G HA2 -0.359 3.604 3.960 0.006 0.000 0.295 27 G HA3 -0.359 3.604 3.960 0.006 0.000 0.295 27 G C 0.691 175.548 174.900 -0.070 0.000 1.240 27 G CA 1.608 46.623 45.100 -0.141 0.000 0.985 27 G HN 2.017 nan 8.290 nan 0.000 0.555 28 S N 0.221 115.892 115.700 -0.049 0.000 2.603 28 S HA 0.353 4.827 4.470 0.006 0.000 0.229 28 S C 2.178 176.807 174.600 0.048 0.000 0.972 28 S CA 1.329 59.529 58.200 0.001 0.000 0.935 28 S CB -0.012 63.188 63.200 0.001 0.000 0.769 28 S HN 1.995 nan 8.310 nan 0.000 0.536 29 A N 1.065 123.942 122.820 0.095 0.000 2.238 29 A HA 0.545 4.869 4.320 0.006 0.000 0.208 29 A C 1.652 179.226 177.584 -0.016 0.000 1.177 29 A CA 0.531 52.605 52.037 0.061 0.000 0.804 29 A CB -1.319 17.721 19.000 0.066 0.000 0.823 29 A HN 1.281 nan 8.150 nan 0.000 0.482 30 G N -0.297 108.483 108.800 -0.033 0.000 2.550 30 G HA2 -0.379 3.584 3.960 0.006 0.000 0.277 30 G HA3 -0.379 3.584 3.960 0.006 0.000 0.277 30 G C 1.042 175.899 174.900 -0.072 0.000 1.190 30 G CA 1.322 46.397 45.100 -0.042 0.000 0.971 30 G HN 1.282 nan 8.290 nan 0.000 0.559 31 T N -0.444 114.088 114.554 -0.037 0.000 3.148 31 T HA 0.587 4.941 4.350 0.006 0.000 0.253 31 T C 1.131 175.832 174.700 0.003 0.000 1.134 31 T CA 1.464 63.565 62.100 0.002 0.000 1.051 31 T CB -0.109 68.770 68.868 0.018 0.000 0.959 31 T HN 2.001 nan 8.240 nan 0.000 0.525 32 A N 0.830 123.583 122.820 -0.113 0.000 2.425 32 A HA 0.547 4.871 4.320 0.006 0.000 0.249 32 A C -0.674 176.655 177.584 -0.425 0.000 1.084 32 A CA -0.653 51.228 52.037 -0.260 0.000 0.781 32 A CB 0.113 18.903 19.000 -0.350 0.000 1.019 32 A HN 0.617 nan 8.150 nan 0.000 0.490 33 W N 0.244 121.246 121.300 -0.496 0.000 2.761 33 W HA 0.665 5.328 4.660 0.004 0.000 0.340 33 W C -1.111 175.010 176.519 -0.664 0.000 1.072 33 W CA 0.165 57.273 57.345 -0.394 0.000 1.215 33 W CB 1.656 31.084 29.460 -0.053 0.000 1.420 33 W HN 0.628 nan 8.180 nan 0.000 0.519 34 Y N 1.023 121.431 120.300 0.179 0.000 2.553 34 Y HA 0.510 5.064 4.550 0.006 0.000 0.347 34 Y C -0.112 175.956 175.900 0.280 0.000 1.019 34 Y CA -1.688 56.515 58.100 0.172 0.000 1.032 34 Y CB 1.976 40.441 38.460 0.008 0.000 1.284 34 Y HN 0.277 nan 8.280 nan 0.000 0.466 35 K N 1.721 122.352 120.400 0.384 0.000 2.395 35 K HA 0.899 5.223 4.320 0.006 0.000 0.247 35 K C -2.074 174.534 176.600 0.012 0.000 0.973 35 K CA -0.973 55.355 56.287 0.067 0.000 0.828 35 K CB 3.035 35.369 32.500 -0.275 0.000 1.272 35 K HN 0.739 nan 8.250 nan 0.000 0.439 36 L N 1.413 122.468 121.223 -0.280 0.000 2.464 36 L HA 0.349 4.692 4.340 0.006 0.000 0.266 36 L C -1.792 174.830 176.870 -0.414 0.000 0.965 36 L CA -0.595 53.935 54.840 -0.516 0.000 0.833 36 L CB 2.209 43.555 42.059 -1.189 0.000 1.296 36 L HN 0.861 nan 8.230 nan 0.000 0.405 37 D N 2.146 122.358 120.400 -0.315 0.000 2.339 37 D HA 0.149 4.793 4.640 0.006 0.000 0.241 37 D C 1.151 177.315 176.300 -0.227 0.000 1.183 37 D CA 0.156 54.024 54.000 -0.221 0.000 0.859 37 D CB 1.646 42.362 40.800 -0.139 0.000 1.067 37 D HN 0.674 nan 8.370 nan 0.000 0.484 38 T N 0.110 114.531 114.554 -0.223 0.000 3.035 38 T HA -0.134 4.219 4.350 0.006 0.000 0.268 38 T C 1.420 176.135 174.700 0.024 0.000 1.109 38 T CA 0.687 62.673 62.100 -0.189 0.000 1.119 38 T CB 0.012 68.720 68.868 -0.267 0.000 0.900 38 T HN 0.220 nan 8.240 nan 0.000 0.503 39 Q N 0.203 120.014 119.800 0.018 0.000 2.360 39 Q HA 0.626 4.970 4.340 0.006 0.000 0.202 39 Q C 1.167 177.168 176.000 0.001 0.000 0.915 39 Q CA 0.089 55.918 55.803 0.043 0.000 0.943 39 Q CB 0.055 28.821 28.738 0.046 0.000 1.064 39 Q HN 0.913 nan 8.270 nan 0.000 0.511 40 A N 0.698 123.496 122.820 -0.037 0.000 2.386 40 A HA 0.557 4.881 4.320 0.006 0.000 0.248 40 A C 1.555 179.118 177.584 -0.035 0.000 1.082 40 A CA 0.430 52.440 52.037 -0.045 0.000 0.789 40 A CB 0.248 19.203 19.000 -0.075 0.000 1.025 40 A HN 0.391 nan 8.150 nan 0.000 0.490 41 K N 0.317 120.701 120.400 -0.028 0.000 2.103 41 K HA 0.187 4.510 4.320 0.006 0.000 0.204 41 K C 0.807 177.387 176.600 -0.034 0.000 1.052 41 K CA 1.911 58.185 56.287 -0.022 0.000 0.945 41 K CB -1.175 nan 32.500 nan 0.000 0.722 41 K HN 1.241 nan 8.250 nan 0.000 0.443 42 D N 1.873 122.247 120.400 -0.044 0.000 2.540 42 D HA 0.381 5.025 4.640 0.006 0.000 0.251 42 D C -0.404 175.843 176.300 -0.088 0.000 1.159 42 D CA -0.612 53.356 54.000 -0.054 0.000 0.974 42 D CB -0.287 40.489 40.800 -0.041 0.000 0.996 42 D HN 0.494 nan 8.370 nan 0.000 0.512 43 K N 1.043 121.372 120.400 -0.117 0.000 2.489 43 K HA 0.288 4.612 4.320 0.006 0.000 0.278 43 K C 0.083 176.543 176.600 -0.233 0.000 1.000 43 K CA 0.442 56.608 56.287 -0.203 0.000 1.012 43 K CB 0.757 33.115 32.500 -0.237 0.000 0.903 43 K HN 0.507 nan 8.250 nan 0.000 0.485 44 K N 2.991 123.203 120.400 -0.313 0.000 2.543 44 K HA 0.182 4.505 4.320 0.006 0.000 0.255 44 K C -1.715 174.690 176.600 -0.324 0.000 0.934 44 K CA -0.673 55.473 56.287 -0.235 0.000 0.810 44 K CB 0.918 33.352 32.500 -0.111 0.000 1.315 44 K HN 0.443 nan 8.250 nan 0.000 0.433 45 W N 2.675 123.918 121.300 -0.094 0.000 2.335 45 W HA 0.249 4.914 4.660 0.007 0.000 0.306 45 W C -0.008 176.515 176.519 0.007 0.000 1.216 45 W CA -0.346 56.946 57.345 -0.087 0.000 1.237 45 W CB 1.665 30.987 29.460 -0.229 0.000 1.243 45 W HN 0.275 nan 8.180 nan 0.000 0.493 46 T N 3.473 118.202 114.554 0.293 0.000 2.771 46 T HA 0.504 4.857 4.350 0.006 0.000 0.281 46 T C 0.204 175.104 174.700 0.334 0.000 0.982 46 T CA -0.599 61.646 62.100 0.242 0.000 0.978 46 T CB 0.924 69.872 68.868 0.133 0.000 0.930 46 T HN 0.493 nan 8.240 nan 0.000 0.447 47 A N 4.610 127.617 122.820 0.313 0.000 2.488 47 A HA 0.546 4.870 4.320 0.006 0.000 0.249 47 A C 0.166 177.827 177.584 0.130 0.000 1.083 47 A CA -0.226 51.929 52.037 0.196 0.000 0.768 47 A CB -0.119 18.977 19.000 0.160 0.000 1.017 47 A HN 0.851 nan 8.150 nan 0.000 0.496 48 L N 1.426 122.703 121.223 0.089 0.000 2.397 48 L HA 0.645 4.988 4.340 0.006 0.000 0.266 48 L C 1.070 178.051 176.870 0.184 0.000 1.040 48 L CA -0.993 53.943 54.840 0.159 0.000 0.800 48 L CB 0.896 43.037 42.059 0.136 0.000 1.324 48 L HN 0.773 nan 8.230 nan 0.000 0.469 49 A N 0.624 123.609 122.820 0.276 0.000 2.540 49 A HA 0.429 4.753 4.320 0.006 0.000 0.239 49 A C 0.329 178.152 177.584 0.397 0.000 1.061 49 A CA 0.007 52.240 52.037 0.327 0.000 0.758 49 A CB -0.057 19.187 19.000 0.407 0.000 0.991 49 A HN 0.721 nan 8.150 nan 0.000 0.502 50 A N 2.002 124.951 122.820 0.216 0.000 2.483 50 A HA 0.428 4.752 4.320 0.006 0.000 0.238 50 A C 0.050 177.567 177.584 -0.111 0.000 1.070 50 A CA -0.256 51.843 52.037 0.104 0.000 0.770 50 A CB -0.199 18.820 19.000 0.031 0.000 1.008 50 A HN 1.128 nan 8.150 nan 0.000 0.497 51 F N 4.790 124.492 119.950 -0.412 0.000 2.543 51 F HA 0.312 4.842 4.527 0.005 0.000 0.375 51 F C -1.120 174.308 175.800 -0.620 0.000 1.075 51 F CA -1.587 55.837 58.000 -0.960 0.000 1.225 51 F CB 0.985 39.602 39.000 -0.638 0.000 1.099 51 F HN 0.427 nan 8.300 nan 0.000 0.561 52 P HA 0.086 nan 4.420 nan 0.000 0.245 52 P C 0.893 177.796 177.300 -0.662 0.000 1.206 52 P CA 0.695 63.407 63.100 -0.647 0.000 0.781 52 P CB 0.232 31.689 31.700 -0.405 0.000 0.994 53 G N -0.422 107.625 108.800 -1.256 0.000 3.284 53 G HA2 0.427 4.391 3.960 0.006 0.000 0.236 53 G HA3 0.427 4.391 3.960 0.006 0.000 0.236 53 G C 0.706 175.438 174.900 -0.280 0.000 1.158 53 G CA 0.235 44.910 45.100 -0.707 0.000 0.774 53 G HN 0.547 nan 8.290 nan 0.000 0.545 54 G N -0.007 108.706 108.800 -0.146 0.000 2.829 54 G HA2 -0.098 3.866 3.960 0.006 0.000 0.628 54 G HA3 -0.098 3.866 3.960 0.006 0.000 0.628 54 G C -2.801 172.118 174.900 0.031 0.000 1.412 54 G CA -0.788 44.295 45.100 -0.028 0.000 0.864 54 G HN 0.221 nan 8.290 nan 0.000 0.544 55 P HA 0.329 nan 4.420 nan 0.000 0.266 55 P C -0.232 177.023 177.300 -0.075 0.000 1.195 55 P CA 0.191 63.267 63.100 -0.041 0.000 0.768 55 P CB 0.461 32.148 31.700 -0.022 0.000 0.838 56 R N 2.118 122.536 120.500 -0.137 0.000 2.538 56 R HA 0.406 4.750 4.340 0.006 0.000 0.292 56 R C -1.037 175.200 176.300 -0.104 0.000 1.008 56 R CA -0.681 55.342 56.100 -0.128 0.000 0.896 56 R CB 1.362 31.527 30.300 -0.225 0.000 1.187 56 R HN 0.385 nan 8.270 nan 0.000 0.440 57 D N 1.955 122.326 120.400 -0.049 0.000 2.175 57 D HA 0.213 4.856 4.640 0.006 0.000 0.248 57 D C 0.299 176.577 176.300 -0.036 0.000 1.047 57 D CA -0.050 53.913 54.000 -0.061 0.000 0.883 57 D CB 1.135 41.907 40.800 -0.046 0.000 1.180 57 D HN 0.352 nan 8.370 nan 0.000 0.438 58 Q N -1.018 118.749 119.800 -0.055 0.000 2.503 58 Q HA -0.204 4.140 4.340 0.006 0.000 0.267 58 Q C -0.302 175.733 176.000 0.057 0.000 1.030 58 Q CA 0.655 56.445 55.803 -0.021 0.000 1.041 58 Q CB -1.494 27.234 28.738 -0.018 0.000 1.406 58 Q HN 0.566 nan 8.270 nan 0.000 0.524 59 A N 0.758 123.610 122.820 0.053 0.000 2.327 59 A HA 0.607 4.931 4.320 0.006 0.000 0.255 59 A C 0.769 178.418 177.584 0.109 0.000 1.099 59 A CA 0.720 52.849 52.037 0.152 0.000 0.801 59 A CB 0.513 19.546 19.000 0.055 0.000 1.062 59 A HN 0.402 nan 8.150 nan 0.000 0.496 60 T N -2.029 112.674 114.554 0.249 0.000 2.907 60 T HA 0.790 5.143 4.350 0.006 0.000 0.290 60 T C -0.258 174.721 174.700 0.464 0.000 1.066 60 T CA -0.473 61.768 62.100 0.235 0.000 1.012 60 T CB 1.527 70.450 68.868 0.091 0.000 1.184 60 T HN 0.705 nan 8.240 nan 0.000 0.522 61 S N -0.437 115.537 115.700 0.457 0.000 2.627 61 S HA 0.928 5.402 4.470 0.006 0.000 0.283 61 S C -1.121 173.792 174.600 0.521 0.000 1.127 61 S CA -0.816 57.693 58.200 0.515 0.000 0.863 61 S CB 1.652 65.147 63.200 0.491 0.000 1.121 61 S HN 1.362 nan 8.310 nan 0.000 0.479 62 A N 1.129 124.274 122.820 0.542 0.000 2.566 62 A HA 0.733 5.057 4.320 0.006 0.000 0.297 62 A C -1.953 175.908 177.584 0.462 0.000 1.059 62 A CA -0.545 51.782 52.037 0.484 0.000 0.691 62 A CB 0.887 20.177 19.000 0.483 0.000 1.282 62 A HN 0.706 nan 8.150 nan 0.000 0.401 63 F N 2.644 122.755 119.950 0.269 0.000 2.388 63 F HA 0.755 5.286 4.527 0.006 0.000 0.358 63 F C -0.604 175.325 175.800 0.215 0.000 1.122 63 F CA -0.475 57.645 58.000 0.201 0.000 1.056 63 F CB 0.790 39.864 39.000 0.125 0.000 1.155 63 F HN 0.425 nan 8.300 nan 0.000 0.461 64 I N 5.515 126.172 120.570 0.145 0.000 2.478 64 I HA 0.221 4.394 4.170 0.006 0.000 0.287 64 I C -0.993 175.173 176.117 0.082 0.000 1.042 64 I CA -0.893 60.510 61.300 0.171 0.000 1.067 64 I CB 1.786 39.859 38.000 0.123 0.000 1.233 64 I HN 0.489 nan 8.210 nan 0.000 0.431 65 D N 5.111 125.576 120.400 0.108 0.000 2.689 65 D HA -0.179 4.465 4.640 0.006 0.000 0.237 65 D C 1.092 177.398 176.300 0.011 0.000 1.148 65 D CA 1.862 55.901 54.000 0.065 0.000 0.656 65 D CB -0.993 39.826 40.800 0.032 0.000 1.050 65 D HN 1.167 nan 8.370 nan 0.000 0.426 66 G N -1.036 107.800 108.800 0.059 0.000 2.179 66 G HA2 -0.327 3.636 3.960 0.006 0.000 0.260 66 G HA3 -0.327 3.636 3.960 0.006 0.000 0.260 66 G C 0.163 174.778 174.900 -0.474 0.000 0.977 66 G CA 0.314 45.437 45.100 0.038 0.000 0.641 66 G HN 0.524 nan 8.290 nan 0.000 0.533 67 N N -0.608 117.562 118.700 -0.883 0.000 2.265 67 N HA 0.602 5.346 4.740 0.006 0.000 0.300 67 N C -1.139 173.592 175.510 -1.299 0.000 1.148 67 N CA -0.647 51.822 53.050 -0.968 0.000 0.772 67 N CB 2.163 40.245 38.487 -0.675 0.000 1.434 67 N HN 0.245 nan 8.380 nan 0.000 0.481 68 L N 2.081 122.674 121.223 -1.049 0.000 2.272 68 L HA 0.461 4.804 4.340 0.006 0.000 0.289 68 L C -1.470 175.003 176.870 -0.663 0.000 1.032 68 L CA -0.311 54.131 54.840 -0.663 0.000 0.810 68 L CB 0.053 41.822 42.059 -0.485 0.000 1.205 68 L HN 0.391 nan 8.230 nan 0.000 0.422 69 Y N 3.970 124.176 120.300 -0.157 0.000 2.360 69 Y HA 0.656 5.210 4.550 0.007 0.000 0.337 69 Y C -0.174 175.592 175.900 -0.224 0.000 1.039 69 Y CA -0.756 57.201 58.100 -0.238 0.000 1.109 69 Y CB 1.983 40.258 38.460 -0.308 0.000 1.201 69 Y HN 0.304 nan 8.280 nan 0.000 0.458 70 V N 4.551 124.381 119.914 -0.140 0.000 2.495 70 V HA 0.423 4.547 4.120 0.006 0.000 0.298 70 V C -0.988 174.977 176.094 -0.215 0.000 1.031 70 V CA -1.118 61.193 62.300 0.018 0.000 0.871 70 V CB 1.255 33.216 31.823 0.230 0.000 0.988 70 V HN 0.496 nan 8.190 nan 0.000 0.432 71 F N 2.991 123.110 119.950 0.280 0.000 2.449 71 F HA 0.739 5.270 4.527 0.007 0.000 0.342 71 F C 1.036 176.989 175.800 0.255 0.000 1.127 71 F CA 0.403 58.564 58.000 0.268 0.000 0.975 71 F CB 1.593 40.788 39.000 0.325 0.000 1.146 71 F HN 0.844 nan 8.300 nan 0.000 0.444 72 G N 2.044 111.022 108.800 0.297 0.000 2.574 72 G HA2 0.266 4.230 3.960 0.006 0.000 0.286 72 G HA3 0.266 4.230 3.960 0.006 0.000 0.286 72 G C 0.276 175.289 174.900 0.188 0.000 1.212 72 G CA 0.115 45.333 45.100 0.197 0.000 0.979 72 G HN 2.012 nan 8.290 nan 0.000 0.557 73 G N -2.240 106.680 108.800 0.199 0.000 2.592 73 G HA2 0.325 4.289 3.960 0.006 0.000 0.684 73 G HA3 0.325 4.289 3.960 0.006 0.000 0.684 73 G C -0.519 174.492 174.900 0.184 0.000 1.291 73 G CA -0.044 45.145 45.100 0.150 0.000 0.891 73 G HN 1.582 nan 8.290 nan 0.000 0.544 74 I N 1.448 122.089 120.570 0.117 0.000 2.377 74 I HA 0.723 4.896 4.170 0.006 0.000 0.293 74 I C 0.988 177.227 176.117 0.204 0.000 0.987 74 I CA 0.409 61.796 61.300 0.145 0.000 1.185 74 I CB 1.528 39.562 38.000 0.058 0.000 1.341 74 I HN 1.268 nan 8.210 nan 0.000 0.455 75 G N 5.046 114.054 108.800 0.346 0.000 2.570 75 G HA2 0.371 4.335 3.960 0.006 0.000 0.310 75 G HA3 0.371 4.335 3.960 0.006 0.000 0.310 75 G C -1.642 173.431 174.900 0.287 0.000 1.266 75 G CA -0.659 44.622 45.100 0.302 0.000 0.825 75 G HN 0.244 nan 8.290 nan 0.000 0.483 76 K N 1.543 122.093 120.400 0.249 0.000 2.183 76 K HA 0.346 4.670 4.320 0.006 0.000 0.274 76 K C 0.167 176.868 176.600 0.168 0.000 1.009 76 K CA -0.631 55.737 56.287 0.135 0.000 0.888 76 K CB 1.511 34.058 32.500 0.079 0.000 1.078 76 K HN 0.731 nan 8.250 nan 0.000 0.459 77 N N -0.313 118.404 118.700 0.028 0.000 2.322 77 N HA 0.049 4.793 4.740 0.006 0.000 0.270 77 N C 0.646 176.181 175.510 0.041 0.000 1.286 77 N CA -0.277 52.772 53.050 -0.002 0.000 0.948 77 N CB 0.104 38.542 38.487 -0.082 0.000 1.164 77 N HN 0.241 nan 8.380 nan 0.000 0.551 78 S N -0.835 114.886 115.700 0.034 0.000 2.400 78 S HA -0.091 4.382 4.470 0.006 0.000 0.232 78 S C 0.996 175.610 174.600 0.022 0.000 1.025 78 S CA 0.876 59.097 58.200 0.035 0.000 0.993 78 S CB -0.301 62.916 63.200 0.029 0.000 0.808 78 S HN 0.553 nan 8.310 nan 0.000 0.478 79 E N 0.101 120.308 120.200 0.012 0.000 2.502 79 E HA 0.122 4.475 4.350 0.006 0.000 0.194 79 E C 1.388 177.994 176.600 0.009 0.000 1.062 79 E CA 0.503 56.908 56.400 0.008 0.000 0.867 79 E CB -0.137 29.565 29.700 0.003 0.000 0.888 79 E HN 0.565 nan 8.360 nan 0.000 0.510 80 G N 1.192 110.000 108.800 0.014 0.000 2.141 80 G HA2 -0.269 3.694 3.960 0.006 0.000 0.242 80 G HA3 -0.269 3.694 3.960 0.006 0.000 0.242 80 G C 0.219 175.120 174.900 0.002 0.000 0.982 80 G CA 0.195 45.302 45.100 0.013 0.000 0.662 80 G HN 0.204 nan 8.290 nan 0.000 0.527 81 L N 0.881 122.101 121.223 -0.004 0.000 2.334 81 L HA 0.530 4.873 4.340 0.006 0.000 0.275 81 L C 0.876 177.710 176.870 -0.059 0.000 1.036 81 L CA -0.885 53.944 54.840 -0.018 0.000 0.807 81 L CB 1.496 43.561 42.059 0.010 0.000 1.231 81 L HN 0.064 nan 8.230 nan 0.000 0.438 82 T N 2.419 116.871 114.554 -0.170 0.000 2.888 82 T HA 0.288 4.642 4.350 0.006 0.000 0.301 82 T C -0.136 174.485 174.700 -0.132 0.000 1.001 82 T CA -0.146 61.776 62.100 -0.297 0.000 1.147 82 T CB 0.583 68.905 68.868 -0.911 0.000 0.931 82 T HN 0.657 nan 8.240 nan 0.000 0.541 83 Q N 0.470 120.283 119.800 0.021 0.000 2.590 83 Q HA 0.694 5.038 4.340 0.006 0.000 0.295 83 Q C -1.858 174.176 176.000 0.058 0.000 0.973 83 Q CA -1.148 54.719 55.803 0.107 0.000 0.768 83 Q CB 1.097 29.769 28.738 -0.110 0.000 1.479 83 Q HN 0.340 nan 8.270 nan 0.000 0.419 84 V N 1.690 121.598 119.914 -0.011 0.000 2.439 84 V HA 0.464 4.587 4.120 0.006 0.000 0.282 84 V C -0.735 175.274 176.094 -0.141 0.000 1.039 84 V CA -0.343 61.889 62.300 -0.114 0.000 0.913 84 V CB 0.515 32.214 31.823 -0.208 0.000 0.983 84 V HN 0.617 nan 8.190 nan 0.000 0.460 85 F N 3.354 123.285 119.950 -0.032 0.000 2.403 85 F HA 0.422 4.952 4.527 0.004 0.000 0.326 85 F C 1.096 176.871 175.800 -0.042 0.000 1.081 85 F CA -0.491 57.510 58.000 0.001 0.000 1.041 85 F CB 1.339 40.371 39.000 0.054 0.000 1.234 85 F HN 0.618 nan 8.300 nan 0.000 0.503 86 N N -0.068 118.728 118.700 0.160 0.000 2.365 86 N HA 0.059 4.802 4.740 0.006 0.000 0.257 86 N C -1.206 174.335 175.510 0.052 0.000 1.287 86 N CA -0.389 52.669 53.050 0.013 0.000 0.882 86 N CB -0.459 37.990 38.487 -0.062 0.000 1.250 86 N HN 0.571 nan 8.380 nan 0.000 0.507 87 D N -0.278 120.223 120.400 0.169 0.000 2.440 87 D HA 0.502 5.146 4.640 0.006 0.000 0.258 87 D C -0.372 176.019 176.300 0.152 0.000 1.092 87 D CA -0.935 53.148 54.000 0.138 0.000 1.016 87 D CB 1.577 42.469 40.800 0.152 0.000 1.141 87 D HN -0.143 nan 8.370 nan 0.000 0.552 88 V N 0.006 119.942 119.914 0.036 0.000 2.638 88 V HA 0.371 4.495 4.120 0.006 0.000 0.306 88 V C -1.011 175.000 176.094 -0.138 0.000 1.052 88 V CA -0.771 61.472 62.300 -0.095 0.000 0.885 88 V CB 1.377 33.062 31.823 -0.230 0.000 0.999 88 V HN 0.562 nan 8.190 nan 0.000 0.424 89 H N 2.105 121.152 119.070 -0.039 0.000 2.529 89 H HA 0.666 5.225 4.556 0.006 0.000 0.348 89 H C -0.363 175.004 175.328 0.065 0.000 1.152 89 H CA -0.640 55.451 56.048 0.072 0.000 1.202 89 H CB 1.867 31.719 29.762 0.150 0.000 1.562 89 H HN 0.594 nan 8.280 nan 0.000 0.515 90 K N 2.423 122.894 120.400 0.118 0.000 2.345 90 K HA 0.287 4.611 4.320 0.006 0.000 0.255 90 K C -1.704 174.707 176.600 -0.316 0.000 0.934 90 K CA -0.860 55.261 56.287 -0.278 0.000 0.801 90 K CB 1.177 33.464 32.500 -0.355 0.000 1.137 90 K HN 0.581 nan 8.250 nan 0.000 0.424 91 Y N 3.873 123.635 120.300 -0.897 0.000 2.335 91 Y HA 0.347 4.901 4.550 0.005 0.000 0.338 91 Y C -0.911 174.480 175.900 -0.850 0.000 0.977 91 Y CA -0.939 56.397 58.100 -1.274 0.000 1.114 91 Y CB 1.170 38.338 38.460 -2.154 0.000 1.182 91 Y HN 0.613 nan 8.280 nan 0.000 0.463 92 N N 8.561 126.548 118.700 -1.189 0.000 2.462 92 N HA 0.305 5.048 4.740 0.006 0.000 0.242 92 N C -2.244 172.604 175.510 -1.103 0.000 1.010 92 N CA -2.678 49.840 53.050 -0.887 0.000 0.939 92 N CB 1.590 39.751 38.487 -0.543 0.000 1.127 92 N HN 0.398 nan 8.380 nan 0.000 0.509 93 P HA -0.079 nan 4.420 nan 0.000 0.223 93 P C 0.578 177.762 177.300 -0.194 0.000 1.151 93 P CA 1.173 64.055 63.100 -0.364 0.000 0.787 93 P CB 0.459 32.235 31.700 0.127 0.000 0.788 94 K N -0.426 119.857 120.400 -0.195 0.000 2.211 94 K HA -0.028 4.296 4.320 0.006 0.000 0.203 94 K C 1.660 178.183 176.600 -0.128 0.000 1.050 94 K CA 1.871 58.091 56.287 -0.112 0.000 0.945 94 K CB -0.513 31.930 32.500 -0.095 0.000 0.732 94 K HN 0.300 nan 8.250 nan 0.000 0.451 95 T N -2.596 111.831 114.554 -0.212 0.000 3.044 95 T HA 0.053 4.407 4.350 0.006 0.000 0.260 95 T C 0.347 174.934 174.700 -0.188 0.000 1.019 95 T CA -0.253 61.742 62.100 -0.175 0.000 0.921 95 T CB -0.097 68.665 68.868 -0.177 0.000 1.053 95 T HN 0.109 nan 8.240 nan 0.000 0.533 96 N N 1.973 120.500 118.700 -0.287 0.000 2.705 96 N HA -0.190 4.554 4.740 0.006 0.000 0.255 96 N C -0.649 174.788 175.510 -0.121 0.000 1.008 96 N CA 0.832 53.783 53.050 -0.164 0.000 0.742 96 N CB -1.433 37.092 38.487 0.063 0.000 0.906 96 N HN 0.910 nan 8.380 nan 0.000 0.541 97 S N -1.218 114.244 115.700 -0.396 0.000 2.540 97 S HA 0.751 5.225 4.470 0.006 0.000 0.275 97 S C -0.713 173.718 174.600 -0.282 0.000 1.123 97 S CA -1.013 57.079 58.200 -0.180 0.000 0.907 97 S CB 1.093 64.212 63.200 -0.135 0.000 1.081 97 S HN 0.320 nan 8.310 nan 0.000 0.476 98 W N 1.062 122.351 121.300 -0.017 0.000 2.570 98 W HA 0.737 5.402 4.660 0.008 0.000 0.337 98 W C -0.312 176.165 176.519 -0.070 0.000 1.067 98 W CA -0.653 56.674 57.345 -0.029 0.000 1.229 98 W CB 1.830 31.270 29.460 -0.034 0.000 1.355 98 W HN 0.672 nan 8.180 nan 0.000 0.555 99 V N 3.177 123.203 119.914 0.187 0.000 2.925 99 V HA 0.443 4.566 4.120 0.006 0.000 0.311 99 V C -0.816 175.292 176.094 0.024 0.000 1.104 99 V CA -1.496 60.848 62.300 0.073 0.000 0.954 99 V CB 1.851 33.668 31.823 -0.010 0.000 1.022 99 V HN 0.497 nan 8.190 nan 0.000 0.427 100 K N 5.316 125.641 120.400 -0.124 0.000 2.249 100 K HA 0.551 4.874 4.320 0.006 0.000 0.280 100 K C -0.615 175.846 176.600 -0.233 0.000 1.033 100 K CA -0.471 55.541 56.287 -0.458 0.000 0.946 100 K CB 0.862 33.056 32.500 -0.510 0.000 1.005 100 K HN 0.687 nan 8.250 nan 0.000 0.469 104 H N 2.167 121.410 119.070 0.288 0.000 2.792 104 H HA 0.625 5.184 4.556 0.006 0.000 0.298 104 H C 0.409 175.632 175.328 -0.176 0.000 1.042 104 H CA 0.023 56.114 56.048 0.071 0.000 1.300 104 H CB 1.510 31.301 29.762 0.048 0.000 1.431 104 H HN 0.790 nan 8.280 nan 0.000 0.496 105 A N 4.950 127.474 122.820 -0.494 0.000 2.477 105 A HA 0.250 4.574 4.320 0.006 0.000 0.246 105 A C -1.717 175.579 177.584 -0.479 0.000 1.078 105 A CA -1.002 50.355 52.037 -1.133 0.000 0.770 105 A CB -0.065 18.130 19.000 -1.342 0.000 1.011 105 A HN 0.496 nan 8.150 nan 0.000 0.494 111 G N 2.077 110.952 108.800 0.124 0.000 2.176 111 G HA2 -0.164 3.800 3.960 0.006 0.000 0.253 111 G HA3 -0.164 3.800 3.960 0.006 0.000 0.253 111 G C 0.326 175.265 174.900 0.064 0.000 0.979 111 G CA 0.898 46.008 45.100 0.016 0.000 0.641 111 G HN 2.445 nan 8.290 nan 0.000 0.530 112 H N 0.147 119.208 119.070 -0.015 0.000 2.730 112 H HA 0.636 5.196 4.556 0.006 0.000 0.376 112 H C 0.716 176.096 175.328 0.088 0.000 1.299 112 H CA 0.182 56.254 56.048 0.040 0.000 1.447 112 H CB 0.616 30.403 29.762 0.043 0.000 1.493 112 H HN 0.907 nan 8.280 nan 0.000 0.619 113 V N -1.332 118.637 119.914 0.091 0.000 2.994 113 V HA 0.734 4.858 4.120 0.006 0.000 0.318 113 V C -0.189 175.990 176.094 0.142 0.000 1.085 113 V CA -0.761 61.583 62.300 0.074 0.000 0.998 113 V CB 1.763 33.694 31.823 0.180 0.000 1.063 113 V HN 0.943 nan 8.190 nan 0.000 0.447 114 T N 3.258 117.910 114.554 0.162 0.000 2.952 114 T HA 0.754 5.107 4.350 0.006 0.000 0.305 114 T C -0.978 173.895 174.700 0.287 0.000 1.064 114 T CA -0.169 62.016 62.100 0.142 0.000 1.008 114 T CB 1.270 70.145 68.868 0.012 0.000 1.078 114 T HN 1.030 nan 8.240 nan 0.000 0.459 115 F N 0.046 120.073 119.950 0.129 0.000 2.629 115 F HA 0.913 5.444 4.527 0.006 0.000 0.316 115 F C -1.314 174.588 175.800 0.168 0.000 1.081 115 F CA -1.426 56.656 58.000 0.137 0.000 0.954 115 F CB 0.991 40.044 39.000 0.088 0.000 1.337 115 F HN 0.259 nan 8.300 nan 0.000 0.474 116 V N 1.662 121.748 119.914 0.286 0.000 2.394 116 V HA 0.417 4.541 4.120 0.006 0.000 0.282 116 V C -1.230 175.002 176.094 0.230 0.000 1.031 116 V CA -0.327 62.090 62.300 0.194 0.000 0.881 116 V CB 1.005 32.947 31.823 0.198 0.000 0.982 116 V HN 0.951 nan 8.190 nan 0.000 0.451 117 H N 3.765 122.853 119.070 0.029 0.000 2.782 117 H HA 0.362 4.922 4.556 0.006 0.000 0.347 117 H C 0.272 175.580 175.328 -0.034 0.000 1.038 117 H CA -0.592 55.378 56.048 -0.130 0.000 1.255 117 H CB 0.826 30.229 29.762 -0.598 0.000 1.623 117 H HN 0.772 nan 8.280 nan 0.000 0.525 118 N N 3.835 122.235 118.700 -0.499 0.000 2.714 118 N HA -0.252 4.492 4.740 0.006 0.000 0.252 118 N C 0.679 176.113 175.510 -0.126 0.000 1.014 118 N CA 0.693 53.543 53.050 -0.332 0.000 0.735 118 N CB -0.779 37.451 38.487 -0.428 0.000 0.924 118 N HN 1.125 nan 8.380 nan 0.000 0.540 119 G N -0.937 107.822 108.800 -0.068 0.000 2.148 119 G HA2 -0.353 3.611 3.960 0.006 0.000 0.254 119 G HA3 -0.353 3.611 3.960 0.006 0.000 0.254 119 G C -0.078 174.778 174.900 -0.074 0.000 0.981 119 G CA 0.934 46.004 45.100 -0.049 0.000 0.670 119 G HN 0.510 nan 8.290 nan 0.000 0.528 120 K N -0.283 120.094 120.400 -0.039 0.000 2.385 120 K HA 0.764 5.088 4.320 0.006 0.000 0.248 120 K C -0.052 176.512 176.600 -0.061 0.000 0.955 120 K CA -0.261 55.949 56.287 -0.129 0.000 0.816 120 K CB 2.174 34.540 32.500 -0.224 0.000 1.250 120 K HN 0.515 nan 8.250 nan 0.000 0.434 121 A N 2.282 125.015 122.820 -0.145 0.000 2.260 121 A HA 0.440 4.763 4.320 0.006 0.000 0.308 121 A C -1.348 176.013 177.584 -0.372 0.000 1.254 121 A CA -0.264 51.676 52.037 -0.161 0.000 0.874 121 A CB -0.076 18.855 19.000 -0.116 0.000 1.153 121 A HN 0.631 nan 8.150 nan 0.000 0.527 122 Y N 1.457 121.434 120.300 -0.538 0.000 2.360 122 Y HA 0.513 5.067 4.550 0.006 0.000 0.337 122 Y C 0.087 175.730 175.900 -0.429 0.000 1.039 122 Y CA -0.393 57.350 58.100 -0.595 0.000 1.109 122 Y CB 2.175 39.889 38.460 -1.242 0.000 1.201 122 Y HN 0.409 nan 8.280 nan 0.000 0.458 123 V N 2.659 122.584 119.914 0.019 0.000 2.638 123 V HA 0.625 4.749 4.120 0.006 0.000 0.306 123 V C -0.327 175.909 176.094 0.236 0.000 1.052 123 V CA -0.556 61.828 62.300 0.140 0.000 0.885 123 V CB 2.027 33.945 31.823 0.158 0.000 0.999 123 V HN 0.853 nan 8.190 nan 0.000 0.424 124 T N 2.232 116.954 114.554 0.279 0.000 2.816 124 T HA 0.788 5.142 4.350 0.006 0.000 0.299 124 T C -0.198 174.647 174.700 0.242 0.000 1.230 124 T CA 0.766 63.030 62.100 0.273 0.000 1.007 124 T CB 1.568 70.638 68.868 0.336 0.000 1.289 124 T HN 2.106 nan 8.240 nan 0.000 0.508 125 G N 0.037 108.956 108.800 0.200 0.000 2.796 125 G HA2 0.456 4.419 3.960 0.006 0.000 0.571 125 G HA3 0.456 4.419 3.960 0.006 0.000 0.571 125 G C 0.376 175.344 174.900 0.112 0.000 1.370 125 G CA 0.125 45.319 45.100 0.158 0.000 0.856 125 G HN 2.442 nan 8.290 nan 0.000 0.538 126 G N -2.786 106.007 108.800 -0.011 0.000 2.539 126 G HA2 0.515 4.479 3.960 0.006 0.000 0.686 126 G HA3 0.515 4.479 3.960 0.006 0.000 0.686 126 G C 0.351 175.050 174.900 -0.336 0.000 1.258 126 G CA 0.534 45.557 45.100 -0.128 0.000 0.846 126 G HN 2.518 nan 8.290 nan 0.000 0.647 127 V N -0.636 119.026 119.914 -0.420 0.000 3.376 127 V HA 0.591 4.714 4.120 0.006 0.000 0.303 127 V C 1.036 177.154 176.094 0.040 0.000 1.100 127 V CA -0.208 61.902 62.300 -0.317 0.000 1.126 127 V CB 1.504 33.240 31.823 -0.144 0.000 1.085 127 V HN 1.126 nan 8.190 nan 0.000 0.480 128 N N 1.983 120.848 118.700 0.275 0.000 2.444 128 N HA 0.103 4.846 4.740 0.006 0.000 0.271 128 N C 1.068 176.707 175.510 0.215 0.000 1.069 128 N CA 0.203 53.408 53.050 0.258 0.000 0.965 128 N CB 1.680 40.373 38.487 0.345 0.000 1.092 128 N HN 0.991 nan 8.380 nan 0.000 0.476 129 Q N 3.681 123.555 119.800 0.123 0.000 2.084 129 Q HA -0.179 4.164 4.340 0.006 0.000 0.202 129 Q C 0.404 176.510 176.000 0.177 0.000 0.978 129 Q CA 1.265 57.138 55.803 0.117 0.000 0.844 129 Q CB -0.161 28.597 28.738 0.032 0.000 0.898 129 Q HN 0.516 nan 8.270 nan 0.000 0.426 130 N N 1.147 119.921 118.700 0.125 0.000 2.142 130 N HA -0.039 4.705 4.740 0.006 0.000 0.186 130 N C 1.895 177.504 175.510 0.166 0.000 1.023 130 N CA 1.275 54.389 53.050 0.106 0.000 0.852 130 N CB -0.183 38.324 38.487 0.035 0.000 0.998 130 N HN 0.337 nan 8.380 nan 0.000 0.424 131 I N -0.283 120.418 120.570 0.219 0.000 2.202 131 I HA -0.233 3.940 4.170 0.006 0.000 0.242 131 I C 2.045 178.399 176.117 0.395 0.000 1.091 131 I CA 0.834 62.305 61.300 0.284 0.000 1.368 131 I CB -0.244 37.938 38.000 0.304 0.000 1.058 131 I HN -0.005 nan 8.210 nan 0.000 0.410 132 F N 2.215 122.337 119.950 0.286 0.000 2.102 132 F HA -0.238 4.292 4.527 0.005 0.000 0.298 132 F C 2.337 178.337 175.800 0.333 0.000 1.105 132 F CA 1.767 59.956 58.000 0.316 0.000 1.239 132 F CB -0.270 38.893 39.000 0.271 0.000 0.991 132 F HN 0.055 nan 8.300 nan 0.000 0.474 133 N N 0.571 119.558 118.700 0.479 0.000 2.188 133 N HA -0.097 4.646 4.740 0.006 0.000 0.184 133 N C 2.065 177.687 175.510 0.186 0.000 1.018 133 N CA 1.336 54.583 53.050 0.329 0.000 0.858 133 N CB -1.243 37.373 38.487 0.216 0.000 0.989 133 N HN 0.463 nan 8.380 nan 0.000 0.426 134 G N -0.419 108.468 108.800 0.145 0.000 2.432 134 G HA2 -0.282 3.682 3.960 0.006 0.000 0.219 134 G HA3 -0.282 3.682 3.960 0.006 0.000 0.219 134 G C 1.480 176.381 174.900 0.003 0.000 1.135 134 G CA 0.461 45.604 45.100 0.071 0.000 0.767 134 G HN 0.347 nan 8.290 nan 0.000 0.550 135 Y N 0.887 121.063 120.300 -0.207 0.000 2.128 135 Y HA -0.103 4.450 4.550 0.006 0.000 0.284 135 Y C 2.259 177.816 175.900 -0.572 0.000 1.154 135 Y CA 1.518 59.294 58.100 -0.540 0.000 1.149 135 Y CB -0.334 37.505 38.460 -1.035 0.000 0.976 135 Y HN 0.177 nan 8.280 nan 0.000 0.505 136 F N 0.479 120.274 119.950 -0.257 0.000 2.259 136 F HA -0.072 4.460 4.527 0.007 0.000 0.298 136 F C 2.267 177.948 175.800 -0.199 0.000 1.088 136 F CA 1.492 59.327 58.000 -0.275 0.000 1.358 136 F CB -0.522 38.371 39.000 -0.179 0.000 1.040 136 F HN 0.086 nan 8.300 nan 0.000 0.505 137 E N 0.243 120.445 120.200 0.003 0.000 2.051 137 E HA -0.202 4.152 4.350 0.006 0.000 0.192 137 E C 1.711 178.261 176.600 -0.082 0.000 0.991 137 E CA 1.482 57.870 56.400 -0.020 0.000 0.799 137 E CB -0.181 29.518 29.700 -0.002 0.000 0.748 137 E HN 0.321 nan 8.360 nan 0.000 0.449 138 D N 0.770 121.083 120.400 -0.145 0.000 2.097 138 D HA -0.139 4.504 4.640 0.006 0.000 0.195 138 D C 2.108 178.281 176.300 -0.211 0.000 0.989 138 D CA 0.828 54.729 54.000 -0.164 0.000 0.827 138 D CB -0.310 40.386 40.800 -0.173 0.000 0.966 138 D HN 0.137 nan 8.370 nan 0.000 0.456 139 L N 0.578 121.588 121.223 -0.356 0.000 2.079 139 L HA -0.217 4.127 4.340 0.006 0.000 0.210 139 L C 2.200 178.979 176.870 -0.151 0.000 1.081 139 L CA 1.104 55.759 54.840 -0.308 0.000 0.752 139 L CB -0.529 41.258 42.059 -0.452 0.000 0.896 139 L HN 0.050 nan 8.230 nan 0.000 0.433 140 N N 0.302 118.940 118.700 -0.103 0.000 2.120 140 N HA -0.252 4.492 4.740 0.006 0.000 0.188 140 N C 1.828 177.311 175.510 -0.046 0.000 1.024 140 N CA 1.459 54.481 53.050 -0.047 0.000 0.852 140 N CB 0.015 38.491 38.487 -0.018 0.000 1.003 140 N HN 0.297 nan 8.380 nan 0.000 0.424 141 E N -0.587 119.581 120.200 -0.054 0.000 2.077 141 E HA -0.149 4.204 4.350 0.006 0.000 0.193 141 E C 1.766 178.341 176.600 -0.043 0.000 0.989 141 E CA 1.078 57.452 56.400 -0.042 0.000 0.800 141 E CB -0.235 29.440 29.700 -0.042 0.000 0.746 141 E HN 0.496 nan 8.360 nan 0.000 0.452 142 A N 0.620 123.404 122.820 -0.060 0.000 1.933 142 A HA 0.047 4.371 4.320 0.006 0.000 0.218 142 A C 1.727 179.287 177.584 -0.040 0.000 1.175 142 A CA 1.797 53.802 52.037 -0.053 0.000 0.628 142 A CB -1.180 17.775 19.000 -0.074 0.000 0.814 142 A HN 0.555 nan 8.150 nan 0.000 0.444 143 G N -1.567 107.208 108.800 -0.041 0.000 2.591 143 G HA2 -0.120 3.844 3.960 0.006 0.000 0.298 143 G HA3 -0.120 3.844 3.960 0.006 0.000 0.298 143 G C 1.020 175.905 174.900 -0.024 0.000 1.195 143 G CA 1.675 46.758 45.100 -0.027 0.000 0.989 143 G HN 1.479 nan 8.290 nan 0.000 0.551 144 K N 0.303 120.694 120.400 -0.015 0.000 2.410 144 K HA 0.439 4.762 4.320 0.006 0.000 0.200 144 K C 0.788 177.382 176.600 -0.010 0.000 1.023 144 K CA 1.245 57.526 56.287 -0.010 0.000 1.149 144 K CB 0.076 nan 32.500 nan 0.000 0.859 144 K HN 0.761 nan 8.250 nan 0.000 0.514 145 D N 0.802 121.193 120.400 -0.015 0.000 2.374 145 D HA 0.015 4.659 4.640 0.006 0.000 0.240 145 D C 1.387 177.680 176.300 -0.013 0.000 1.229 145 D CA 0.510 54.502 54.000 -0.012 0.000 0.895 145 D CB 1.051 41.843 40.800 -0.014 0.000 1.046 145 D HN 0.283 nan 8.370 nan 0.000 0.498 146 S N 1.785 117.481 115.700 -0.007 0.000 2.423 146 S HA -0.201 4.273 4.470 0.006 0.000 0.231 146 S C 1.868 176.466 174.600 -0.003 0.000 1.014 146 S CA 1.530 59.727 58.200 -0.004 0.000 0.965 146 S CB -0.543 62.658 63.200 0.002 0.000 0.785 146 S HN 0.540 nan 8.310 nan 0.000 0.495 147 T N -0.106 114.445 114.554 -0.004 0.000 2.821 147 T HA 0.188 4.542 4.350 0.006 0.000 0.267 147 T C 2.007 176.702 174.700 -0.009 0.000 1.046 147 T CA 1.038 63.135 62.100 -0.005 0.000 1.139 147 T CB -0.873 67.992 68.868 -0.005 0.000 0.871 147 T HN 0.549 nan 8.240 nan 0.000 0.454 148 A N 1.474 124.287 122.820 -0.012 0.000 1.898 148 A HA 0.171 4.495 4.320 0.006 0.000 0.216 148 A C 2.384 179.954 177.584 -0.023 0.000 1.181 148 A CA 1.217 53.244 52.037 -0.016 0.000 0.620 148 A CB -0.796 18.191 19.000 -0.020 0.000 0.819 148 A HN 0.586 nan 8.150 nan 0.000 0.442 149 I N -0.034 120.520 120.570 -0.027 0.000 2.226 149 I HA -0.234 3.940 4.170 0.006 0.000 0.245 149 I C 1.806 177.923 176.117 0.000 0.000 1.100 149 I CA 1.444 62.723 61.300 -0.035 0.000 1.374 149 I CB -0.451 37.530 38.000 -0.031 0.000 1.057 149 I HN 0.230 nan 8.210 nan 0.000 0.413 150 D N 0.863 121.269 120.400 0.011 0.000 2.144 150 D HA -0.213 4.431 4.640 0.006 0.000 0.199 150 D C 2.070 178.381 176.300 0.018 0.000 0.984 150 D CA 1.179 55.197 54.000 0.031 0.000 0.834 150 D CB -0.218 40.594 40.800 0.020 0.000 0.955 150 D HN 0.281 nan 8.370 nan 0.000 0.465 151 K N 0.396 120.786 120.400 -0.017 0.000 2.057 151 K HA -0.083 4.241 4.320 0.006 0.000 0.207 151 K C 2.245 178.824 176.600 -0.035 0.000 1.049 151 K CA 0.667 56.908 56.287 -0.077 0.000 0.931 151 K CB -0.110 32.354 32.500 -0.060 0.000 0.714 151 K HN 0.067 nan 8.250 nan 0.000 0.440 152 I N 1.316 121.904 120.570 0.031 0.000 2.179 152 I HA -0.311 3.863 4.170 0.006 0.000 0.242 152 I C 1.766 177.978 176.117 0.158 0.000 1.088 152 I CA 1.612 62.960 61.300 0.080 0.000 1.357 152 I CB -0.350 37.622 38.000 -0.047 0.000 1.051 152 I HN 0.292 nan 8.210 nan 0.000 0.409 153 N N 0.553 119.351 118.700 0.164 0.000 2.120 153 N HA -0.156 4.588 4.740 0.006 0.000 0.188 153 N C 1.962 177.649 175.510 0.296 0.000 1.024 153 N CA 1.197 54.428 53.050 0.302 0.000 0.852 153 N CB -0.212 38.478 38.487 0.338 0.000 1.003 153 N HN 0.339 nan 8.380 nan 0.000 0.424 154 A N 1.120 124.042 122.820 0.170 0.000 1.877 154 A HA -0.203 4.121 4.320 0.006 0.000 0.216 154 A C 1.776 179.435 177.584 0.126 0.000 1.186 154 A CA 1.372 53.483 52.037 0.124 0.000 0.620 154 A CB -0.739 18.261 19.000 -0.001 0.000 0.822 154 A HN 0.329 nan 8.150 nan 0.000 0.443 155 H N -2.581 116.552 119.070 0.104 0.000 2.353 155 H HA -0.129 4.431 4.556 0.006 0.000 0.300 155 H C 1.949 177.304 175.328 0.044 0.000 1.090 155 H CA 1.805 57.891 56.048 0.063 0.000 1.327 155 H CB -0.577 29.217 29.762 0.053 0.000 1.383 155 H HN 0.677 nan 8.280 nan 0.000 0.508 156 Y N 0.307 120.628 120.300 0.035 0.000 2.181 156 Y HA -0.203 4.351 4.550 0.007 0.000 0.288 156 Y C 1.790 177.537 175.900 -0.254 0.000 1.146 156 Y CA 1.415 59.397 58.100 -0.197 0.000 1.164 156 Y CB -0.450 37.758 38.460 -0.421 0.000 0.982 156 Y HN -0.028 nan 8.280 nan 0.000 0.515 157 F N -0.760 119.189 119.950 -0.002 0.000 2.743 157 F HA 0.087 4.618 4.527 0.006 0.000 0.297 157 F C 0.929 176.711 175.800 -0.029 0.000 1.131 157 F CA 0.559 58.453 58.000 -0.178 0.000 1.426 157 F CB -0.109 38.435 39.000 -0.759 0.000 1.116 157 F HN -0.073 nan 8.300 nan 0.000 0.583 158 D N 1.607 122.104 120.400 0.162 0.000 2.741 158 D HA 0.173 4.817 4.640 0.006 0.000 0.233 158 D C -0.476 175.876 176.300 0.088 0.000 1.160 158 D CA 0.185 54.281 54.000 0.159 0.000 1.003 158 D CB -0.436 40.453 40.800 0.149 0.000 1.064 158 D HN 0.129 nan 8.370 nan 0.000 0.503 159 K N 1.084 121.545 120.400 0.102 0.000 2.512 159 K HA 0.374 4.697 4.320 0.006 0.000 0.263 159 K C -0.149 176.535 176.600 0.141 0.000 0.966 159 K CA -1.118 55.160 56.287 -0.015 0.000 0.851 159 K CB 1.915 34.180 32.500 -0.391 0.000 1.395 159 K HN -0.153 nan 8.250 nan 0.000 0.440 160 K N 0.648 121.090 120.400 0.069 0.000 2.219 160 K HA 0.159 4.483 4.320 0.006 0.000 0.258 160 K C 1.048 177.743 176.600 0.159 0.000 1.008 160 K CA 0.146 56.538 56.287 0.174 0.000 0.928 160 K CB 1.017 33.555 32.500 0.063 0.000 0.983 160 K HN 0.845 nan 8.250 nan 0.000 0.484 161 A N 2.465 125.367 122.820 0.136 0.000 1.908 161 A HA -0.220 4.103 4.320 0.006 0.000 0.218 161 A C 1.751 179.261 177.584 -0.122 0.000 1.181 161 A CA 1.934 53.921 52.037 -0.083 0.000 0.627 161 A CB -0.436 18.363 19.000 -0.335 0.000 0.818 161 A HN 0.792 nan 8.150 nan 0.000 0.445 162 E N 0.695 120.795 120.200 -0.167 0.000 2.209 162 E HA -0.152 4.201 4.350 0.006 0.000 0.196 162 E C 1.088 177.362 176.600 -0.543 0.000 0.993 162 E CA 1.238 57.449 56.400 -0.316 0.000 0.819 162 E CB -0.268 29.270 29.700 -0.269 0.000 0.745 162 E HN 0.568 nan 8.360 nan 0.000 0.477 163 D N -0.574 119.596 120.400 -0.382 0.000 2.348 163 D HA -0.094 4.550 4.640 0.006 0.000 0.216 163 D C 0.742 176.842 176.300 -0.333 0.000 0.970 163 D CA 0.714 54.477 54.000 -0.394 0.000 0.889 163 D CB -0.031 40.550 40.800 -0.364 0.000 0.912 163 D HN 0.375 nan 8.370 nan 0.000 0.524 164 Y N -0.842 119.330 120.300 -0.214 0.000 2.482 164 Y HA 0.123 4.676 4.550 0.006 0.000 0.270 164 Y C 0.345 176.387 175.900 0.235 0.000 1.152 164 Y CA -0.336 57.729 58.100 -0.057 0.000 1.292 164 Y CB -0.244 37.981 38.460 -0.391 0.000 1.070 164 Y HN -0.250 nan 8.280 nan 0.000 0.528 165 F N -1.364 118.668 119.950 0.136 0.000 3.067 165 F HA -0.278 4.252 4.527 0.006 0.000 0.279 165 F C -0.229 175.787 175.800 0.360 0.000 0.945 165 F CA -0.628 57.486 58.000 0.189 0.000 0.948 165 F CB -2.441 36.645 39.000 0.143 0.000 0.898 165 F HN -0.174 nan 8.300 nan 0.000 0.746 166 F N 0.508 120.582 119.950 0.206 0.000 2.595 166 F HA 0.044 4.575 4.527 0.006 0.000 0.359 166 F C 1.196 177.091 175.800 0.158 0.000 1.147 166 F CA -0.680 57.423 58.000 0.172 0.000 1.341 166 F CB 0.064 39.145 39.000 0.135 0.000 1.104 166 F HN 0.035 nan 8.300 nan 0.000 0.603 167 N N 2.682 121.559 118.700 0.296 0.000 2.405 167 N HA 0.024 4.768 4.740 0.006 0.000 0.260 167 N C 0.648 176.253 175.510 0.159 0.000 1.152 167 N CA -0.086 53.109 53.050 0.243 0.000 0.948 167 N CB 0.417 39.026 38.487 0.204 0.000 1.111 167 N HN 0.622 nan 8.380 nan 0.000 0.485 168 K N 2.576 122.990 120.400 0.023 0.000 2.393 168 K HA 0.103 4.427 4.320 0.006 0.000 0.193 168 K C -0.162 176.292 176.600 -0.244 0.000 1.026 168 K CA 0.034 56.215 56.287 -0.178 0.000 1.064 168 K CB 0.055 32.349 32.500 -0.345 0.000 0.833 168 K HN 0.176 nan 8.250 nan 0.000 0.521 169 F N 1.760 121.728 119.950 0.031 0.000 2.410 169 F HA 0.220 4.751 4.527 0.006 0.000 0.334 169 F C 0.279 176.128 175.800 0.081 0.000 1.134 169 F CA -1.118 56.901 58.000 0.030 0.000 1.227 169 F CB 0.590 39.632 39.000 0.071 0.000 1.194 169 F HN -0.094 nan 8.300 nan 0.000 0.571 170 L N 4.057 125.441 121.223 0.268 0.000 2.287 170 L HA 0.546 4.890 4.340 0.006 0.000 0.287 170 L C -1.129 175.832 176.870 0.152 0.000 1.022 170 L CA -0.219 54.787 54.840 0.277 0.000 0.814 170 L CB 0.655 42.943 42.059 0.382 0.000 1.217 170 L HN 0.421 nan 8.230 nan 0.000 0.420 171 L N 3.504 124.837 121.223 0.184 0.000 2.334 171 L HA 0.648 4.992 4.340 0.006 0.000 0.273 171 L C -0.050 176.841 176.870 0.035 0.000 1.013 171 L CA -0.611 54.336 54.840 0.179 0.000 0.816 171 L CB 1.899 44.140 42.059 0.305 0.000 1.278 171 L HN 0.604 nan 8.230 nan 0.000 0.431 172 S N 1.532 117.182 115.700 -0.083 0.000 2.473 172 S HA 0.612 5.085 4.470 0.006 0.000 0.307 172 S C -1.164 173.199 174.600 -0.395 0.000 1.094 172 S CA -0.468 57.441 58.200 -0.484 0.000 1.070 172 S CB 0.911 63.706 63.200 -0.675 0.000 1.019 172 S HN 0.386 nan 8.310 nan 0.000 0.480 173 F N 4.338 123.797 119.950 -0.818 0.000 2.444 173 F HA 0.530 5.061 4.527 0.007 0.000 0.342 173 F C -0.472 174.935 175.800 -0.654 0.000 1.121 173 F CA -0.814 56.544 58.000 -1.071 0.000 0.997 173 F CB 1.224 39.357 39.000 -1.445 0.000 1.130 173 F HN 0.497 nan 8.300 nan 0.000 0.454 174 D N 8.493 128.187 120.400 -1.178 0.000 2.373 174 D HA 0.346 4.990 4.640 0.006 0.000 0.227 174 D C -2.063 173.527 176.300 -1.183 0.000 1.091 174 D CA -2.620 50.850 54.000 -0.883 0.000 0.840 174 D CB 2.105 42.586 40.800 -0.532 0.000 1.060 174 D HN 0.250 nan 8.370 nan 0.000 0.502 175 P HA -0.122 nan 4.420 nan 0.000 0.221 175 P C 1.148 178.222 177.300 -0.377 0.000 1.145 175 P CA 0.935 63.615 63.100 -0.700 0.000 0.795 175 P CB 0.171 31.614 31.700 -0.429 0.000 0.775 176 S N -2.100 113.403 115.700 -0.329 0.000 2.527 176 S HA -0.032 4.441 4.470 0.006 0.000 0.222 176 S C 1.613 176.097 174.600 -0.193 0.000 0.985 176 S CA 1.346 59.425 58.200 -0.200 0.000 0.921 176 S CB -1.380 61.723 63.200 -0.160 0.000 0.772 176 S HN 0.286 nan 8.310 nan 0.000 0.529 177 T N -2.436 111.952 114.554 -0.276 0.000 2.954 177 T HA 0.270 4.624 4.350 0.006 0.000 0.252 177 T C 0.582 175.147 174.700 -0.224 0.000 0.983 177 T CA 0.303 62.275 62.100 -0.213 0.000 0.941 177 T CB -0.443 68.303 68.868 -0.203 0.000 1.141 177 T HN 0.359 nan 8.240 nan 0.000 0.500 178 Q N 0.593 120.151 119.800 -0.402 0.000 2.481 178 Q HA -0.156 4.188 4.340 0.006 0.000 0.258 178 Q C -0.712 175.162 176.000 -0.210 0.000 0.961 178 Q CA 0.668 56.272 55.803 -0.332 0.000 1.121 178 Q CB -1.313 27.437 28.738 0.019 0.000 1.503 178 Q HN 0.550 nan 8.270 nan 0.000 0.544 179 Q N -0.658 118.937 119.800 -0.342 0.000 2.215 179 Q HA 0.446 4.789 4.340 0.006 0.000 0.256 179 Q C -0.448 175.386 176.000 -0.276 0.000 0.972 179 Q CA -0.102 55.619 55.803 -0.137 0.000 0.889 179 Q CB 0.704 29.400 28.738 -0.070 0.000 1.281 179 Q HN 0.173 nan 8.270 nan 0.000 0.456 180 W N 0.376 121.710 121.300 0.057 0.000 2.520 180 W HA 0.477 5.140 4.660 0.005 0.000 0.323 180 W C -0.051 176.480 176.519 0.019 0.000 1.062 180 W CA -0.178 57.205 57.345 0.063 0.000 1.215 180 W CB 1.562 31.084 29.460 0.104 0.000 1.340 180 W HN 0.298 nan 8.180 nan 0.000 0.516 181 S N 1.540 117.360 115.700 0.199 0.000 2.568 181 S HA 0.298 4.771 4.470 0.006 0.000 0.293 181 S C -1.454 173.260 174.600 0.191 0.000 1.089 181 S CA -0.802 57.489 58.200 0.150 0.000 0.945 181 S CB 1.101 64.332 63.200 0.052 0.000 1.077 181 S HN 0.342 nan 8.310 nan 0.000 0.485 182 Y N 1.864 122.215 120.300 0.086 0.000 2.544 182 Y HA 0.373 4.927 4.550 0.006 0.000 0.330 182 Y C 0.756 176.739 175.900 0.139 0.000 1.136 182 Y CA 0.153 58.316 58.100 0.104 0.000 1.417 182 Y CB 0.375 38.878 38.460 0.072 0.000 1.229 182 Y HN 0.725 nan 8.280 nan 0.000 0.532 183 A N 4.069 126.724 122.820 -0.275 0.000 2.358 183 A HA 0.654 4.978 4.320 0.006 0.000 0.223 183 A C 0.800 178.300 177.584 -0.139 0.000 1.218 183 A CA 0.569 52.578 52.037 -0.047 0.000 0.942 183 A CB -0.260 18.835 19.000 0.159 0.000 1.005 183 A HN 1.305 nan 8.150 nan 0.000 0.514 184 G N -0.336 108.045 108.800 -0.699 0.000 2.350 184 G HA2 0.441 4.405 3.960 0.006 0.000 0.282 184 G HA3 0.441 4.405 3.960 0.006 0.000 0.282 184 G C -1.445 173.365 174.900 -0.149 0.000 1.314 184 G CA -0.105 44.846 45.100 -0.249 0.000 0.915 184 G HN 0.932 nan 8.290 nan 0.000 0.499 185 E N -1.443 118.755 120.200 -0.005 0.000 2.388 185 E HA 0.558 4.911 4.350 0.006 0.000 0.282 185 E C -0.815 175.105 176.600 -1.133 0.000 1.026 185 E CA -0.524 55.668 56.400 -0.346 0.000 0.820 185 E CB 1.312 30.828 29.700 -0.307 0.000 1.226 185 E HN 0.903 nan 8.360 nan 0.000 0.432 186 S N 1.588 116.435 115.700 -1.422 0.000 2.549 186 S HA 0.173 4.647 4.470 0.006 0.000 0.283 186 S C -1.571 172.264 174.600 -1.275 0.000 1.320 186 S CA -1.037 56.038 58.200 -1.875 0.000 1.058 186 S CB 0.468 62.987 63.200 -1.134 0.000 0.882 186 S HN 0.448 nan 8.310 nan 0.000 0.498 187 P HA 0.032 nan 4.420 nan 0.000 0.234 187 P C 0.410 177.071 177.300 -1.064 0.000 1.167 187 P CA 0.771 63.125 63.100 -1.243 0.000 0.763 187 P CB 0.124 30.854 31.700 -1.617 0.000 0.835 188 W N -0.407 120.632 121.300 -0.435 0.000 4.389 188 W HA 0.289 4.953 4.660 0.006 0.000 0.235 188 W C 0.413 176.811 176.519 -0.201 0.000 3.208 188 W CA 0.549 57.734 57.345 -0.266 0.000 1.549 188 W CB -0.947 28.308 29.460 -0.342 0.000 2.019 188 W HN -0.210 nan 8.180 nan 0.000 0.401 189 Y N -1.011 119.281 120.300 -0.014 0.000 2.609 189 Y HA 0.764 5.317 4.550 0.006 0.000 0.336 189 Y C -0.079 175.784 175.900 -0.062 0.000 1.129 189 Y CA -1.715 56.353 58.100 -0.053 0.000 1.040 189 Y CB 0.317 38.787 38.460 0.017 0.000 1.310 189 Y HN 0.129 nan 8.280 nan 0.000 0.460 190 G N 0.268 109.168 108.800 0.167 0.000 2.476 190 G HA2 0.546 4.510 3.960 0.006 0.000 0.286 190 G HA3 0.546 4.510 3.960 0.006 0.000 0.286 190 G C -0.705 174.452 174.900 0.427 0.000 1.177 190 G CA -0.184 45.035 45.100 0.198 0.000 0.870 190 G HN 1.047 nan 8.290 nan 0.000 0.528 191 T N -2.668 112.099 114.554 0.355 0.000 2.907 191 T HA 0.757 5.111 4.350 0.006 0.000 0.290 191 T C -0.473 174.331 174.700 0.173 0.000 1.066 191 T CA -0.480 61.868 62.100 0.414 0.000 1.012 191 T CB 2.065 71.133 68.868 0.332 0.000 1.184 191 T HN 1.326 nan 8.240 nan 0.000 0.522 192 A N -0.251 122.614 122.820 0.074 0.000 2.319 192 A HA 0.802 5.125 4.320 0.006 0.000 0.310 192 A C 0.990 178.599 177.584 0.041 0.000 1.152 192 A CA -0.221 51.744 52.037 -0.121 0.000 0.783 192 A CB 0.182 18.890 19.000 -0.488 0.000 1.184 192 A HN 2.413 nan 8.150 nan 0.000 0.474 193 G N 0.753 109.583 108.800 0.050 0.000 2.132 193 G HA2 0.204 4.167 3.960 0.006 0.000 0.228 193 G HA3 0.204 4.167 3.960 0.006 0.000 0.228 193 G C 0.575 175.533 174.900 0.098 0.000 1.000 193 G CA 0.261 45.412 45.100 0.084 0.000 0.693 193 G HN 2.119 nan 8.290 nan 0.000 0.515 194 A N -0.326 122.558 122.820 0.107 0.000 2.406 194 A HA 0.815 5.139 4.320 0.006 0.000 0.243 194 A C 0.930 178.577 177.584 0.104 0.000 1.082 194 A CA 0.938 53.042 52.037 0.111 0.000 0.786 194 A CB 0.561 19.643 19.000 0.137 0.000 1.029 194 A HN 2.123 nan 8.150 nan 0.000 0.495 195 A N 0.681 123.570 122.820 0.115 0.000 2.301 195 A HA 0.576 4.899 4.320 0.006 0.000 0.312 195 A C -0.226 177.433 177.584 0.126 0.000 1.182 195 A CA -0.388 51.738 52.037 0.149 0.000 0.826 195 A CB 0.736 19.914 19.000 0.297 0.000 1.134 195 A HN 1.765 nan 8.150 nan 0.000 0.501 196 V N 3.607 123.609 119.914 0.146 0.000 2.581 196 V HA 0.717 4.840 4.120 0.006 0.000 0.303 196 V C -0.818 175.377 176.094 0.169 0.000 1.041 196 V CA -0.300 62.083 62.300 0.138 0.000 0.907 196 V CB 1.770 33.684 31.823 0.153 0.000 0.994 196 V HN 0.746 nan 8.190 nan 0.000 0.442 197 V N 6.551 126.574 119.914 0.180 0.000 2.709 197 V HA 0.568 4.692 4.120 0.006 0.000 0.308 197 V C -0.433 175.802 176.094 0.234 0.000 1.062 197 V CA -0.793 61.656 62.300 0.248 0.000 0.901 197 V CB 1.993 33.984 31.823 0.280 0.000 1.003 197 V HN 0.936 nan 8.190 nan 0.000 0.425 198 N N 3.533 122.343 118.700 0.183 0.000 2.258 198 N HA 0.509 5.253 4.740 0.006 0.000 0.299 198 N C -1.387 174.238 175.510 0.191 0.000 1.047 198 N CA -0.601 52.484 53.050 0.058 0.000 0.814 198 N CB 2.531 41.045 38.487 0.045 0.000 1.413 198 N HN 0.772 nan 8.380 nan 0.000 0.478 199 K N 3.129 123.627 120.400 0.162 0.000 2.687 199 K HA 0.368 4.692 4.320 0.006 0.000 0.249 199 K C 0.384 177.047 176.600 0.105 0.000 0.994 199 K CA -0.023 56.384 56.287 0.200 0.000 0.913 199 K CB 0.581 33.288 32.500 0.346 0.000 1.202 199 K HN 0.823 nan 8.250 nan 0.000 0.460 200 G N 3.740 112.595 108.800 0.092 0.000 2.622 200 G HA2 -0.335 3.629 3.960 0.006 0.000 0.307 200 G HA3 -0.335 3.629 3.960 0.006 0.000 0.307 200 G C 0.203 175.140 174.900 0.060 0.000 1.226 200 G CA 0.592 45.737 45.100 0.074 0.000 0.997 200 G HN 0.718 nan 8.290 nan 0.000 0.551 201 D N 1.918 122.346 120.400 0.048 0.000 2.319 201 D HA 0.234 4.878 4.640 0.006 0.000 0.230 201 D C 0.617 176.878 176.300 -0.065 0.000 1.094 201 D CA 0.644 54.675 54.000 0.051 0.000 0.856 201 D CB 0.212 41.076 40.800 0.107 0.000 0.915 201 D HN 0.185 nan 8.370 nan 0.000 0.517 202 K N 0.048 120.308 120.400 -0.232 0.000 2.324 202 K HA 0.508 4.832 4.320 0.006 0.000 0.253 202 K C -0.254 175.816 176.600 -0.883 0.000 0.932 202 K CA -0.463 55.457 56.287 -0.611 0.000 0.799 202 K CB 2.365 34.365 32.500 -0.833 0.000 1.154 202 K HN -0.227 nan 8.250 nan 0.000 0.425 203 T N 1.599 115.543 114.554 -1.017 0.000 2.893 203 T HA 0.533 4.886 4.350 0.006 0.000 0.293 203 T C -0.919 173.208 174.700 -0.955 0.000 1.027 203 T CA -0.724 60.800 62.100 -0.959 0.000 0.988 203 T CB 1.129 69.325 68.868 -1.119 0.000 1.043 203 T HN 0.313 nan 8.240 nan 0.000 0.461 204 W N 2.942 124.069 121.300 -0.289 0.000 2.632 204 W HA 0.596 5.259 4.660 0.006 0.000 0.328 204 W C -1.129 175.300 176.519 -0.150 0.000 1.044 204 W CA -0.959 56.252 57.345 -0.224 0.000 1.225 204 W CB 1.326 30.631 29.460 -0.259 0.000 1.396 204 W HN 0.319 nan 8.180 nan 0.000 0.499 205 L N 5.011 126.309 121.223 0.126 0.000 2.316 205 L HA 0.503 4.846 4.340 0.006 0.000 0.280 205 L C -0.375 176.537 176.870 0.069 0.000 1.006 205 L CA -0.669 54.254 54.840 0.138 0.000 0.836 205 L CB 1.146 43.353 42.059 0.246 0.000 1.221 205 L HN 0.234 nan 8.230 nan 0.000 0.418 206 I N 3.873 124.406 120.570 -0.062 0.000 2.355 206 I HA 0.389 4.562 4.170 0.006 0.000 0.288 206 I C 0.049 175.995 176.117 -0.286 0.000 0.999 206 I CA -0.357 60.742 61.300 -0.334 0.000 1.163 206 I CB 1.301 38.856 38.000 -0.740 0.000 1.316 206 I HN 0.687 nan 8.210 nan 0.000 0.454 207 N N 4.022 122.572 118.700 -0.250 0.000 1.220 207 N HA -0.193 4.551 4.740 0.006 0.000 0.114 207 N C 0.107 175.655 175.510 0.062 0.000 0.835 207 N CA 1.716 54.709 53.050 -0.096 0.000 0.863 207 N CB -1.100 37.347 38.487 -0.068 0.000 0.992 207 N HN 1.263 nan 8.380 nan 0.000 0.632 208 G N -0.914 107.946 108.800 0.099 0.000 2.555 208 G HA2 0.013 3.976 3.960 0.006 0.000 0.686 208 G HA3 0.013 3.976 3.960 0.006 0.000 0.686 208 G C -1.410 173.586 174.900 0.160 0.000 1.275 208 G CA -0.041 45.145 45.100 0.143 0.000 0.871 208 G HN 0.660 nan 8.290 nan 0.000 0.603 209 E N 0.177 120.491 120.200 0.191 0.000 2.316 209 E HA 0.450 4.803 4.350 0.006 0.000 0.275 209 E C 1.256 178.039 176.600 0.304 0.000 1.029 209 E CA 0.221 56.749 56.400 0.213 0.000 0.871 209 E CB 1.397 31.259 29.700 0.270 0.000 1.022 209 E HN 0.899 nan 8.360 nan 0.000 0.418 210 A N 4.498 127.366 122.820 0.080 0.000 2.081 210 A HA -0.023 4.300 4.320 0.006 0.000 0.214 210 A C 0.478 177.764 177.584 -0.497 0.000 1.158 210 A CA 0.921 52.904 52.037 -0.090 0.000 0.724 210 A CB 0.001 18.811 19.000 -0.316 0.000 0.826 210 A HN 0.627 nan 8.150 nan 0.000 0.463 211 K N -2.703 117.393 120.400 -0.506 0.000 2.615 211 K HA 0.480 4.804 4.320 0.006 0.000 0.291 211 K C -3.483 172.827 176.600 -0.484 0.000 1.017 211 K CA -2.082 53.636 56.287 -0.947 0.000 0.882 211 K CB 0.478 32.382 32.500 -0.994 0.000 1.522 211 K HN -0.280 nan 8.250 nan 0.000 0.412 212 P HA 0.021 nan 4.420 nan 0.000 0.258 212 P C 0.470 177.594 177.300 -0.294 0.000 1.187 212 P CA 1.772 64.760 63.100 -0.187 0.000 0.767 212 P CB 0.368 31.997 31.700 -0.118 0.000 0.770 213 G N 2.120 110.672 108.800 -0.413 0.000 2.179 213 G HA2 -0.242 3.722 3.960 0.006 0.000 0.260 213 G HA3 -0.242 3.722 3.960 0.006 0.000 0.260 213 G C -0.366 174.269 174.900 -0.442 0.000 0.977 213 G CA -0.062 44.444 45.100 -0.991 0.000 0.641 213 G HN 0.586 nan 8.290 nan 0.000 0.533 214 L N 0.479 121.554 121.223 -0.248 0.000 2.376 214 L HA 0.895 5.239 4.340 0.006 0.000 0.275 214 L C 0.052 176.859 176.870 -0.106 0.000 0.987 214 L CA -1.095 53.639 54.840 -0.177 0.000 0.828 214 L CB 1.339 43.193 42.059 -0.341 0.000 1.249 214 L HN 0.204 nan 8.230 nan 0.000 0.409 215 R N 1.608 122.090 120.500 -0.030 0.000 2.691 215 R HA 0.753 5.097 4.340 0.006 0.000 0.259 215 R C -0.596 175.693 176.300 -0.018 0.000 1.048 215 R CA -0.633 55.472 56.100 0.009 0.000 1.086 215 R CB 1.725 32.050 30.300 0.041 0.000 1.166 215 R HN 0.630 nan 8.270 nan 0.000 0.526 216 T N -0.410 114.159 114.554 0.025 0.000 2.888 216 T HA 0.133 4.487 4.350 0.006 0.000 0.284 216 T C -0.050 174.633 174.700 -0.029 0.000 1.017 216 T CA -0.855 61.258 62.100 0.023 0.000 1.022 216 T CB 0.875 69.839 68.868 0.160 0.000 1.013 216 T HN 0.709 nan 8.240 nan 0.000 0.465 217 D N 2.462 122.813 120.400 -0.082 0.000 2.328 217 D HA 0.230 4.874 4.640 0.006 0.000 0.221 217 D C 0.824 176.968 176.300 -0.260 0.000 1.072 217 D CA -0.334 53.566 54.000 -0.165 0.000 0.850 217 D CB -0.373 40.333 40.800 -0.158 0.000 0.922 217 D HN 0.573 nan 8.370 nan 0.000 0.516 218 A N 0.060 122.727 122.820 -0.255 0.000 2.448 218 A HA 0.451 4.774 4.320 0.006 0.000 0.239 218 A C -0.069 177.162 177.584 -0.588 0.000 1.080 218 A CA -0.284 51.457 52.037 -0.494 0.000 0.779 218 A CB 0.694 19.289 19.000 -0.674 0.000 1.026 218 A HN 0.126 nan 8.150 nan 0.000 0.499 219 V N 1.933 121.434 119.914 -0.689 0.000 2.482 219 V HA 0.433 4.556 4.120 0.006 0.000 0.295 219 V C -1.213 174.550 176.094 -0.550 0.000 1.026 219 V CA -0.209 61.804 62.300 -0.478 0.000 0.856 219 V CB 0.933 32.633 31.823 -0.205 0.000 1.001 219 V HN 0.677 nan 8.190 nan 0.000 0.424 220 F N 2.123 122.044 119.950 -0.049 0.000 2.450 220 F HA 0.602 5.132 4.527 0.006 0.000 0.332 220 F C 0.416 176.196 175.800 -0.033 0.000 1.093 220 F CA -0.670 57.326 58.000 -0.007 0.000 1.003 220 F CB 1.585 40.648 39.000 0.105 0.000 1.151 220 F HN 0.462 nan 8.300 nan 0.000 0.474 221 E N 2.654 122.920 120.200 0.111 0.000 2.158 221 E HA 0.522 4.875 4.350 0.006 0.000 0.271 221 E C -1.741 174.669 176.600 -0.316 0.000 0.911 221 E CA -0.881 55.398 56.400 -0.201 0.000 0.767 221 E CB 1.164 30.778 29.700 -0.145 0.000 1.120 221 E HN 0.461 nan 8.360 nan 0.000 0.405 222 L N 4.251 125.106 121.223 -0.612 0.000 2.272 222 L HA 0.281 4.625 4.340 0.006 0.000 0.289 222 L C -0.312 176.120 176.870 -0.731 0.000 1.032 222 L CA -0.303 54.011 54.840 -0.877 0.000 0.810 222 L CB 1.265 42.695 42.059 -1.049 0.000 1.205 222 L HN 0.450 nan 8.230 nan 0.000 0.422 223 D N 2.661 122.671 120.400 -0.651 0.000 2.441 223 D HA 0.214 4.858 4.640 0.006 0.000 0.231 223 D C 0.009 176.050 176.300 -0.432 0.000 1.073 223 D CA -0.267 53.490 54.000 -0.406 0.000 0.850 223 D CB 0.558 41.215 40.800 -0.239 0.000 1.062 223 D HN 0.295 nan 8.370 nan 0.000 0.524 224 F N 1.385 121.151 119.950 -0.306 0.000 2.660 224 F HA 0.044 4.575 4.527 0.006 0.000 0.302 224 F C 2.396 178.143 175.800 -0.090 0.000 1.103 224 F CA 0.014 57.878 58.000 -0.227 0.000 1.340 224 F CB 0.283 39.066 39.000 -0.363 0.000 1.048 224 F HN 0.340 nan 8.300 nan 0.000 0.551 225 T N -2.812 111.774 114.554 0.052 0.000 2.995 225 T HA 0.134 4.488 4.350 0.006 0.000 0.269 225 T C 1.306 176.037 174.700 0.052 0.000 1.091 225 T CA 0.742 62.876 62.100 0.057 0.000 1.128 225 T CB -0.343 68.543 68.868 0.030 0.000 0.891 225 T HN 0.190 nan 8.240 nan 0.000 0.492 226 G N 0.098 108.917 108.800 0.032 0.000 2.753 226 G HA2 0.397 4.361 3.960 0.006 0.000 0.285 226 G HA3 0.397 4.361 3.960 0.006 0.000 0.285 226 G C 0.388 175.315 174.900 0.046 0.000 1.344 226 G CA -0.771 44.349 45.100 0.032 0.000 1.050 226 G HN 0.292 nan 8.290 nan 0.000 0.532 227 N N -0.150 118.574 118.700 0.041 0.000 2.381 227 N HA -0.054 4.690 4.740 0.006 0.000 0.182 227 N C -0.303 175.239 175.510 0.053 0.000 1.025 227 N CA 0.548 53.628 53.050 0.050 0.000 0.888 227 N CB 0.070 38.583 38.487 0.042 0.000 0.965 227 N HN 0.229 nan 8.380 nan 0.000 0.438 228 N N 1.013 119.733 118.700 0.032 0.000 2.296 228 N HA 0.164 4.908 4.740 0.006 0.000 0.294 228 N C -1.144 174.347 175.510 -0.032 0.000 1.033 228 N CA -0.598 52.467 53.050 0.025 0.000 0.839 228 N CB 2.365 40.870 38.487 0.031 0.000 1.395 228 N HN -0.027 nan 8.380 nan 0.000 0.479 229 L N 1.648 122.827 121.223 -0.074 0.000 2.540 229 L HA 0.117 4.460 4.340 0.006 0.000 0.276 229 L C 0.154 176.919 176.870 -0.176 0.000 1.212 229 L CA 0.622 55.294 54.840 -0.279 0.000 0.893 229 L CB 0.013 41.849 42.059 -0.372 0.000 1.138 229 L HN 0.472 nan 8.230 nan 0.000 0.491 230 K N 4.246 124.477 120.400 -0.282 0.000 2.324 230 K HA 0.508 4.832 4.320 0.006 0.000 0.253 230 K C -1.992 174.487 176.600 -0.202 0.000 0.932 230 K CA -0.290 55.932 56.287 -0.108 0.000 0.799 230 K CB 0.876 33.337 32.500 -0.064 0.000 1.154 230 K HN 0.546 nan 8.250 nan 0.000 0.425 231 W N 2.586 123.825 121.300 -0.102 0.000 2.529 231 W HA 0.494 5.157 4.660 0.006 0.000 0.321 231 W C -0.536 176.139 176.519 0.259 0.000 1.047 231 W CA -0.324 57.031 57.345 0.017 0.000 1.216 231 W CB 1.377 30.787 29.460 -0.083 0.000 1.357 231 W HN 0.552 nan 8.180 nan 0.000 0.489 232 N N 1.672 120.685 118.700 0.521 0.000 2.225 232 N HA 0.348 5.092 4.740 0.006 0.000 0.298 232 N C -1.148 174.537 175.510 0.291 0.000 1.076 232 N CA -1.144 52.160 53.050 0.425 0.000 0.792 232 N CB 1.943 40.547 38.487 0.196 0.000 1.498 232 N HN 0.170 nan 8.380 nan 0.000 0.474 233 K N 2.187 122.595 120.400 0.014 0.000 2.285 233 K HA 0.333 4.656 4.320 0.006 0.000 0.286 233 K C -0.366 176.165 176.600 -0.115 0.000 1.072 233 K CA -0.198 55.929 56.287 -0.268 0.000 0.913 233 K CB 0.761 32.947 32.500 -0.523 0.000 1.067 233 K HN 0.294 nan 8.250 nan 0.000 0.479 234 L N 1.672 122.825 121.223 -0.115 0.000 2.472 234 L HA 0.412 4.756 4.340 0.006 0.000 0.256 234 L C 0.643 177.511 176.870 -0.004 0.000 1.111 234 L CA -1.000 53.837 54.840 -0.005 0.000 0.800 234 L CB 0.615 42.681 42.059 0.013 0.000 1.286 234 L HN 0.618 nan 8.230 nan 0.000 0.479 235 A N 1.373 124.276 122.820 0.139 0.000 2.511 235 A HA 0.335 4.658 4.320 0.006 0.000 0.242 235 A C -2.183 175.472 177.584 0.118 0.000 1.069 235 A CA -0.829 51.309 52.037 0.169 0.000 0.763 235 A CB -0.728 18.469 19.000 0.328 0.000 1.001 235 A HN 0.386 nan 8.150 nan 0.000 0.498 236 P HA 0.399 nan 4.420 nan 0.000 0.274 236 P C -0.540 176.483 177.300 -0.461 0.000 1.256 236 P CA -0.192 62.760 63.100 -0.246 0.000 0.795 236 P CB 1.085 32.660 31.700 -0.208 0.000 1.038 237 V N -0.409 119.115 119.914 -0.649 0.000 3.087 237 V HA 0.379 4.503 4.120 0.006 0.000 0.306 237 V C 0.183 175.918 176.094 -0.599 0.000 1.187 237 V CA -0.078 61.663 62.300 -0.931 0.000 0.999 237 V CB 1.539 32.289 31.823 -1.788 0.000 1.049 237 V HN 0.803 nan 8.190 nan 0.000 0.431 238 S N 2.723 118.067 115.700 -0.595 0.000 3.749 238 S HA -0.132 4.341 4.470 0.006 0.000 0.348 238 S C 0.315 174.827 174.600 -0.148 0.000 1.045 238 S CA 0.946 58.997 58.200 -0.249 0.000 1.051 238 S CB -0.983 62.188 63.200 -0.050 0.000 0.898 238 S HN 1.277 nan 8.310 nan 0.000 0.472 239 S N 1.934 117.540 115.700 -0.157 0.000 2.601 239 S HA 0.433 4.906 4.470 0.006 0.000 0.271 239 S C -0.381 174.191 174.600 -0.047 0.000 1.305 239 S CA -0.488 57.653 58.200 -0.098 0.000 1.022 239 S CB 0.993 64.135 63.200 -0.096 0.000 0.940 239 S HN 0.548 nan 8.310 nan 0.000 0.525 240 P HA 0.151 nan 4.420 nan 0.000 0.234 240 P C 0.093 177.376 177.300 -0.028 0.000 1.175 240 P CA 0.529 63.610 63.100 -0.031 0.000 0.801 240 P CB 0.284 31.977 31.700 -0.011 0.000 0.891 241 D N 0.089 120.479 120.400 -0.017 0.000 2.271 241 D HA 0.135 4.779 4.640 0.006 0.000 0.206 241 D C 1.227 177.521 176.300 -0.011 0.000 0.967 241 D CA 1.331 55.330 54.000 -0.002 0.000 0.867 241 D CB 0.255 41.066 40.800 0.018 0.000 0.960 241 D HN 0.215 nan 8.370 nan 0.000 0.509 242 G N 0.594 109.378 108.800 -0.027 0.000 2.781 242 G HA2 -0.099 3.865 3.960 0.006 0.000 0.683 242 G HA3 -0.099 3.865 3.960 0.006 0.000 0.683 242 G C -0.172 174.731 174.900 0.005 0.000 1.390 242 G CA -0.283 44.804 45.100 -0.021 0.000 0.850 242 G HN 0.474 nan 8.290 nan 0.000 0.557 243 V N -2.358 117.580 119.914 0.040 0.000 3.155 243 V HA 1.085 5.208 4.120 0.006 0.000 0.313 243 V C 0.487 176.612 176.094 0.051 0.000 1.162 243 V CA -0.019 62.291 62.300 0.015 0.000 1.048 243 V CB 1.459 33.275 31.823 -0.012 0.000 1.092 243 V HN 2.822 nan 8.190 nan 0.000 0.447 244 A N -0.292 122.529 122.820 0.002 0.000 2.469 244 A HA 0.865 5.189 4.320 0.006 0.000 0.299 244 A C 0.772 178.309 177.584 -0.079 0.000 1.098 244 A CA -0.260 51.804 52.037 0.045 0.000 0.737 244 A CB 1.086 20.157 19.000 0.119 0.000 1.312 244 A HN 2.813 nan 8.150 nan 0.000 0.414 245 G N -0.053 108.728 108.800 -0.031 0.000 2.179 245 G HA2 0.090 4.053 3.960 0.006 0.000 0.257 245 G HA3 0.090 4.053 3.960 0.006 0.000 0.257 245 G C 0.859 175.499 174.900 -0.433 0.000 1.010 245 G CA 0.832 45.809 45.100 -0.205 0.000 0.736 245 G HN 1.901 nan 8.290 nan 0.000 0.513 246 G N -1.120 107.547 108.800 -0.221 0.000 2.634 246 G HA2 0.567 4.530 3.960 0.006 0.000 0.255 246 G HA3 0.567 4.530 3.960 0.006 0.000 0.255 246 G C -0.201 174.503 174.900 -0.326 0.000 1.205 246 G CA -0.659 44.266 45.100 -0.291 0.000 0.884 246 G HN 0.313 nan 8.290 nan 0.000 0.549 247 F N -0.173 119.730 119.950 -0.078 0.000 2.458 247 F HA 0.678 5.208 4.527 0.006 0.000 0.330 247 F C 0.606 176.510 175.800 0.173 0.000 1.082 247 F CA -0.238 57.792 58.000 0.050 0.000 0.995 247 F CB 2.414 41.414 39.000 -0.001 0.000 1.170 247 F HN 0.659 nan 8.300 nan 0.000 0.478 248 A N 1.131 124.187 122.820 0.394 0.000 2.589 248 A HA 0.868 5.192 4.320 0.006 0.000 0.296 248 A C -0.800 176.951 177.584 0.279 0.000 1.062 248 A CA -0.115 52.145 52.037 0.371 0.000 0.686 248 A CB 1.474 20.719 19.000 0.407 0.000 1.282 248 A HN 1.162 nan 8.150 nan 0.000 0.404 249 G N -0.504 108.436 108.800 0.234 0.000 2.606 249 G HA2 0.612 4.576 3.960 0.006 0.000 0.300 249 G HA3 0.612 4.576 3.960 0.006 0.000 0.300 249 G C -1.825 173.155 174.900 0.133 0.000 1.360 249 G CA -0.171 45.042 45.100 0.189 0.000 0.783 249 G HN 1.333 nan 8.290 nan 0.000 0.484 250 I N -0.045 120.596 120.570 0.117 0.000 2.569 250 I HA 0.736 4.909 4.170 0.006 0.000 0.296 250 I C -0.637 175.522 176.117 0.069 0.000 1.028 250 I CA -0.798 60.543 61.300 0.068 0.000 1.082 250 I CB 2.252 40.296 38.000 0.074 0.000 1.264 250 I HN 0.462 nan 8.210 nan 0.000 0.429 251 S N 5.464 121.189 115.700 0.042 0.000 2.774 251 S HA 0.690 5.164 4.470 0.006 0.000 0.297 251 S C 0.058 174.664 174.600 0.010 0.000 1.143 251 S CA 0.623 58.841 58.200 0.030 0.000 1.090 251 S CB 0.185 63.402 63.200 0.029 0.000 1.019 251 S HN 1.239 nan 8.310 nan 0.000 0.482 252 N N 2.393 121.099 118.700 0.011 0.000 2.054 252 N HA -0.275 4.468 4.740 0.006 0.000 0.194 252 N C 0.519 176.037 175.510 0.014 0.000 0.727 252 N CA 1.741 54.793 53.050 0.003 0.000 1.387 252 N CB -1.986 36.492 38.487 -0.016 0.000 1.533 252 N HN 1.234 nan 8.380 nan 0.000 0.402 253 D N -0.382 120.014 120.400 -0.006 0.000 2.563 253 D HA 0.579 5.223 4.640 0.006 0.000 0.237 253 D C 0.104 176.379 176.300 -0.041 0.000 1.282 253 D CA 1.170 55.172 54.000 0.003 0.000 0.816 253 D CB 0.160 nan 40.800 nan 0.000 1.066 253 D HN 1.105 nan 8.370 nan 0.000 0.501 254 S N 0.212 115.880 115.700 -0.053 0.000 2.449 254 S HA 0.618 5.091 4.470 0.006 0.000 0.310 254 S C 0.018 174.595 174.600 -0.038 0.000 1.096 254 S CA -0.465 57.690 58.200 -0.076 0.000 1.095 254 S CB 1.553 64.702 63.200 -0.086 0.000 1.007 254 S HN 0.434 nan 8.310 nan 0.000 0.474 255 L N 3.308 124.502 121.223 -0.049 0.000 2.380 255 L HA 0.423 4.766 4.340 0.006 0.000 0.273 255 L C -0.342 176.595 176.870 0.112 0.000 1.138 255 L CA -0.222 54.565 54.840 -0.087 0.000 0.832 255 L CB 0.116 41.967 42.059 -0.346 0.000 1.124 255 L HN 0.518 nan 8.230 nan 0.000 0.454 256 I N 3.079 123.756 120.570 0.178 0.000 2.339 256 I HA 0.290 4.464 4.170 0.006 0.000 0.290 256 I C -0.722 175.637 176.117 0.404 0.000 0.994 256 I CA -0.193 61.268 61.300 0.267 0.000 1.191 256 I CB 1.388 39.495 38.000 0.178 0.000 1.343 256 I HN 0.350 nan 8.210 nan 0.000 0.458 257 F N 6.799 126.931 119.950 0.303 0.000 2.507 257 F HA 0.801 5.332 4.527 0.006 0.000 0.328 257 F C -0.562 175.370 175.800 0.220 0.000 1.136 257 F CA -0.733 57.413 58.000 0.243 0.000 0.930 257 F CB 1.319 40.424 39.000 0.175 0.000 1.166 257 F HN 0.451 nan 8.300 nan 0.000 0.436 258 A N 4.136 126.798 122.820 -0.262 0.000 2.475 258 A HA 0.825 5.149 4.320 0.006 0.000 0.301 258 A C 0.217 177.641 177.584 -0.267 0.000 1.059 258 A CA -0.133 51.770 52.037 -0.223 0.000 0.710 258 A CB 0.910 19.873 19.000 -0.061 0.000 1.288 258 A HN 2.023 nan 8.150 nan 0.000 0.408 259 G N 0.520 109.196 108.800 -0.206 0.000 2.569 259 G HA2 0.495 4.458 3.960 0.006 0.000 0.259 259 G HA3 0.495 4.458 3.960 0.006 0.000 0.259 259 G C 1.333 176.098 174.900 -0.225 0.000 1.263 259 G CA 0.824 45.871 45.100 -0.088 0.000 0.928 259 G HN 3.183 nan 8.290 nan 0.000 0.572 260 G N -2.456 106.244 108.800 -0.168 0.000 2.612 260 G HA2 0.561 4.525 3.960 0.006 0.000 0.686 260 G HA3 0.561 4.525 3.960 0.006 0.000 0.686 260 G C -0.191 174.531 174.900 -0.297 0.000 1.274 260 G CA 0.785 45.717 45.100 -0.281 0.000 0.849 260 G HN 2.824 nan 8.290 nan 0.000 0.595 261 A N -0.523 122.045 122.820 -0.419 0.000 2.469 261 A HA 1.226 5.549 4.320 0.006 0.000 0.299 261 A C 0.509 177.864 177.584 -0.381 0.000 1.098 261 A CA 0.337 52.054 52.037 -0.533 0.000 0.737 261 A CB 1.778 20.247 19.000 -0.884 0.000 1.312 261 A HN 2.765 nan 8.150 nan 0.000 0.414 262 G N -0.973 107.548 108.800 -0.466 0.000 2.488 262 G HA2 0.563 4.527 3.960 0.006 0.000 0.301 262 G HA3 0.563 4.527 3.960 0.006 0.000 0.301 262 G C -1.958 172.613 174.900 -0.549 0.000 1.339 262 G CA -0.552 44.333 45.100 -0.359 0.000 0.803 262 G HN 0.564 nan 8.290 nan 0.000 0.482 263 F N 1.042 120.974 119.950 -0.030 0.000 2.434 263 F HA 0.527 5.058 4.527 0.006 0.000 0.355 263 F C 0.639 176.441 175.800 0.004 0.000 1.115 263 F CA -0.858 57.145 58.000 0.005 0.000 1.010 263 F CB 2.171 41.205 39.000 0.057 0.000 1.234 263 F HN 0.291 nan 8.300 nan 0.000 0.439 264 K N 1.803 122.271 120.400 0.113 0.000 2.412 264 K HA 0.450 4.774 4.320 0.006 0.000 0.281 264 K C 0.990 177.641 176.600 0.086 0.000 1.027 264 K CA 0.809 57.138 56.287 0.069 0.000 0.989 264 K CB 0.363 32.884 32.500 0.035 0.000 0.935 264 K HN 1.158 nan 8.250 nan 0.000 0.475 265 G N 1.796 110.635 108.800 0.066 0.000 2.195 265 G HA2 -0.361 3.603 3.960 0.006 0.000 0.246 265 G HA3 -0.361 3.603 3.960 0.006 0.000 0.246 265 G C 1.113 176.055 174.900 0.070 0.000 0.984 265 G CA 1.101 46.235 45.100 0.058 0.000 0.633 265 G HN 1.181 nan 8.290 nan 0.000 0.525 266 S N 0.271 116.030 115.700 0.098 0.000 2.383 266 S HA -0.037 4.436 4.470 0.006 0.000 0.227 266 S C 2.078 176.734 174.600 0.093 0.000 1.026 266 S CA 1.679 59.940 58.200 0.103 0.000 0.981 266 S CB -0.165 63.113 63.200 0.130 0.000 0.818 266 S HN 0.587 nan 8.310 nan 0.000 0.472 267 R N 1.977 122.519 120.500 0.070 0.000 2.081 267 R HA 0.049 4.393 4.340 0.006 0.000 0.235 267 R C 2.254 178.609 176.300 0.092 0.000 1.131 267 R CA 1.960 58.101 56.100 0.069 0.000 0.960 267 R CB -0.981 29.338 30.300 0.032 0.000 0.856 267 R HN 0.688 nan 8.270 nan 0.000 0.436 268 E N -0.151 120.087 120.200 0.064 0.000 2.072 268 E HA -0.179 4.175 4.350 0.006 0.000 0.191 268 E C 1.225 177.856 176.600 0.053 0.000 0.985 268 E CA 1.276 57.705 56.400 0.048 0.000 0.801 268 E CB -0.102 29.616 29.700 0.031 0.000 0.750 268 E HN 0.338 nan 8.360 nan 0.000 0.452 269 N N 0.283 119.021 118.700 0.063 0.000 2.036 269 N HA -0.218 4.526 4.740 0.006 0.000 0.195 269 N C 1.651 177.212 175.510 0.085 0.000 1.037 269 N CA 1.313 54.398 53.050 0.059 0.000 0.855 269 N CB -0.893 37.630 38.487 0.061 0.000 1.033 269 N HN 0.291 nan 8.380 nan 0.000 0.423 270 Y N 1.704 122.007 120.300 0.004 0.000 2.181 270 Y HA -0.186 4.368 4.550 0.006 0.000 0.288 270 Y C 2.306 178.200 175.900 -0.011 0.000 1.146 270 Y CA 1.699 59.798 58.100 -0.001 0.000 1.164 270 Y CB -0.281 38.171 38.460 -0.014 0.000 0.982 270 Y HN 0.179 nan 8.280 nan 0.000 0.515 271 Q N -0.396 119.446 119.800 0.070 0.000 2.181 271 Q HA -0.191 4.153 4.340 0.006 0.000 0.205 271 Q C 1.139 177.102 176.000 -0.063 0.000 0.980 271 Q CA 1.315 57.115 55.803 -0.005 0.000 0.862 271 Q CB -0.146 28.613 28.738 0.035 0.000 0.905 271 Q HN 0.451 nan 8.270 nan 0.000 0.429 272 N N -0.908 117.764 118.700 -0.048 0.000 2.383 272 N HA 0.055 4.798 4.740 0.006 0.000 0.192 272 N C 0.544 176.003 175.510 -0.084 0.000 1.141 272 N CA 0.903 53.921 53.050 -0.053 0.000 0.851 272 N CB 1.043 39.515 38.487 -0.025 0.000 0.976 272 N HN 0.375 nan 8.380 nan 0.000 0.465 273 G N -0.456 108.250 108.800 -0.156 0.000 2.157 273 G HA2 -0.287 3.677 3.960 0.006 0.000 0.239 273 G HA3 -0.287 3.677 3.960 0.006 0.000 0.239 273 G C 0.094 174.920 174.900 -0.123 0.000 0.982 273 G CA 0.107 45.103 45.100 -0.173 0.000 0.650 273 G HN 0.285 nan 8.290 nan 0.000 0.527 274 K N 0.892 121.247 120.400 -0.075 0.000 2.250 274 K HA 0.402 4.726 4.320 0.006 0.000 0.280 274 K C 1.643 178.298 176.600 0.092 0.000 1.098 274 K CA 0.028 56.321 56.287 0.010 0.000 0.916 274 K CB 0.178 32.692 32.500 0.022 0.000 1.209 274 K HN 0.322 nan 8.250 nan 0.000 0.461 275 N N 1.542 120.311 118.700 0.115 0.000 2.149 275 N HA -0.155 4.588 4.740 0.006 0.000 0.188 275 N C 0.388 176.129 175.510 0.384 0.000 1.019 275 N CA 1.175 54.382 53.050 0.262 0.000 0.857 275 N CB -0.198 38.413 38.487 0.206 0.000 0.997 275 N HN 0.773 nan 8.380 nan 0.000 0.426 276 Y N 1.256 121.654 120.300 0.164 0.000 2.570 276 Y HA 0.251 4.805 4.550 0.006 0.000 0.336 276 Y C 1.204 177.155 175.900 0.085 0.000 1.284 276 Y CA -1.018 57.163 58.100 0.135 0.000 1.761 276 Y CB 0.055 38.549 38.460 0.057 0.000 1.724 276 Y HN 0.017 nan 8.280 nan 0.000 0.455 277 A N 2.840 125.897 122.820 0.394 0.000 2.119 277 A HA -0.177 4.146 4.320 0.006 0.000 0.217 277 A C 1.501 179.165 177.584 0.135 0.000 1.153 277 A CA 1.338 53.512 52.037 0.228 0.000 0.692 277 A CB -0.402 18.724 19.000 0.211 0.000 0.799 277 A HN 0.888 nan 8.150 nan 0.000 0.458 278 H N -1.196 117.803 119.070 -0.118 0.000 2.592 278 H HA 0.291 4.851 4.556 0.006 0.000 0.279 278 H C 0.006 175.093 175.328 -0.403 0.000 1.089 278 H CA -0.061 55.789 56.048 -0.331 0.000 1.150 278 H CB -0.908 28.372 29.762 -0.803 0.000 1.575 278 H HN 0.518 nan 8.280 nan 0.000 0.547 279 E N 1.400 121.121 120.200 -0.799 0.000 2.585 279 E HA 0.134 4.488 4.350 0.006 0.000 0.252 279 E C 0.812 177.094 176.600 -0.530 0.000 0.981 279 E CA 1.367 57.109 56.400 -1.096 0.000 0.943 279 E CB -0.089 28.779 29.700 -1.387 0.000 0.923 279 E HN 0.720 nan 8.360 nan 0.000 0.486 280 G N 3.787 112.343 108.800 -0.406 0.000 2.205 280 G HA2 -0.296 3.668 3.960 0.006 0.000 0.261 280 G HA3 -0.296 3.668 3.960 0.006 0.000 0.261 280 G C 0.254 175.099 174.900 -0.091 0.000 0.980 280 G CA 0.371 45.351 45.100 -0.201 0.000 0.632 280 G HN 0.481 nan 8.290 nan 0.000 0.533 281 L N 0.525 121.706 121.223 -0.070 0.000 2.375 281 L HA 0.552 4.896 4.340 0.006 0.000 0.271 281 L C 0.781 177.812 176.870 0.268 0.000 1.107 281 L CA -0.608 54.297 54.840 0.109 0.000 0.806 281 L CB 1.296 43.470 42.059 0.192 0.000 1.146 281 L HN 0.082 nan 8.230 nan 0.000 0.447 282 K N 2.772 123.317 120.400 0.242 0.000 2.130 282 K HA 0.213 4.537 4.320 0.006 0.000 0.268 282 K C -0.311 176.358 176.600 0.115 0.000 0.983 282 K CA -0.798 55.619 56.287 0.218 0.000 0.893 282 K CB 1.487 34.055 32.500 0.113 0.000 1.066 282 K HN 0.632 nan 8.250 nan 0.000 0.450 283 K N 2.223 122.588 120.400 -0.058 0.000 2.412 283 K HA 0.105 4.429 4.320 0.006 0.000 0.281 283 K C -0.340 176.054 176.600 -0.343 0.000 1.027 283 K CA 0.178 56.099 56.287 -0.611 0.000 0.989 283 K CB 0.286 32.472 32.500 -0.524 0.000 0.935 283 K HN 0.793 nan 8.250 nan 0.000 0.475 284 S N 3.199 118.643 115.700 -0.426 0.000 2.607 284 S HA 0.424 4.898 4.470 0.006 0.000 0.303 284 S C -1.165 173.208 174.600 -0.378 0.000 1.086 284 S CA -0.898 57.174 58.200 -0.213 0.000 0.995 284 S CB 0.793 63.935 63.200 -0.097 0.000 1.084 284 S HN 0.494 nan 8.310 nan 0.000 0.507 285 Y N 0.689 120.927 120.300 -0.105 0.000 2.328 285 Y HA 0.554 5.108 4.550 0.006 0.000 0.336 285 Y C 0.792 176.638 175.900 -0.090 0.000 0.960 285 Y CA -0.588 57.447 58.100 -0.109 0.000 1.134 285 Y CB 1.866 40.277 38.460 -0.082 0.000 1.166 285 Y HN 0.787 nan 8.280 nan 0.000 0.464 286 S N 1.011 116.710 115.700 -0.001 0.000 2.565 286 S HA 0.102 4.575 4.470 0.006 0.000 0.276 286 S C 1.058 175.647 174.600 -0.019 0.000 1.326 286 S CA 0.005 58.191 58.200 -0.023 0.000 1.045 286 S CB 0.439 63.602 63.200 -0.062 0.000 0.918 286 S HN 0.846 nan 8.310 nan 0.000 0.505 287 T N 0.659 115.193 114.554 -0.034 0.000 3.069 287 T HA 0.221 4.574 4.350 0.006 0.000 0.252 287 T C -0.034 174.608 174.700 -0.097 0.000 1.053 287 T CA -0.401 61.666 62.100 -0.055 0.000 0.964 287 T CB -0.185 68.657 68.868 -0.044 0.000 1.005 287 T HN 0.471 nan 8.240 nan 0.000 0.532 288 D N 1.721 122.049 120.400 -0.121 0.000 2.414 288 D HA 0.337 4.981 4.640 0.006 0.000 0.242 288 D C -0.220 175.897 176.300 -0.306 0.000 1.129 288 D CA 0.063 53.921 54.000 -0.237 0.000 0.885 288 D CB 0.809 41.455 40.800 -0.257 0.000 1.198 288 D HN 0.403 nan 8.370 nan 0.000 0.437 289 I N 2.858 123.218 120.570 -0.349 0.000 2.410 289 I HA 0.141 4.315 4.170 0.006 0.000 0.286 289 I C -0.155 175.799 176.117 -0.271 0.000 1.009 289 I CA -0.718 60.448 61.300 -0.223 0.000 1.111 289 I CB 1.334 39.279 38.000 -0.091 0.000 1.262 289 I HN 0.163 nan 8.210 nan 0.000 0.443 290 H N 6.065 125.229 119.070 0.157 0.000 2.457 290 H HA 0.503 5.063 4.556 0.006 0.000 0.335 290 H C -1.012 174.585 175.328 0.447 0.000 1.115 290 H CA -0.833 55.393 56.048 0.296 0.000 1.219 290 H CB 2.970 32.885 29.762 0.254 0.000 1.471 290 H HN 0.306 nan 8.280 nan 0.000 0.491 291 L N 2.917 124.449 121.223 0.515 0.000 2.341 291 L HA 0.256 4.600 4.340 0.006 0.000 0.278 291 L C -1.298 175.729 176.870 0.262 0.000 1.005 291 L CA -0.709 54.333 54.840 0.336 0.000 0.818 291 L CB 1.448 43.597 42.059 0.150 0.000 1.259 291 L HN 0.606 nan 8.230 nan 0.000 0.418 292 W N 5.740 126.845 121.300 -0.325 0.000 2.288 292 W HA 0.464 5.128 4.660 0.006 0.000 0.325 292 W C -0.701 175.536 176.519 -0.470 0.000 1.019 292 W CA -0.269 56.583 57.345 -0.821 0.000 1.403 292 W CB 0.314 28.802 29.460 -1.621 0.000 1.226 292 W HN 0.707 nan 8.180 nan 0.000 0.391 293 H N 1.844 120.565 119.070 -0.582 0.000 2.689 293 H HA 0.430 4.990 4.556 0.006 0.000 0.346 293 H C 0.097 175.099 175.328 -0.544 0.000 1.037 293 H CA -0.913 54.866 56.048 -0.449 0.000 1.234 293 H CB 0.375 30.006 29.762 -0.218 0.000 1.572 293 H HN 0.640 nan 8.280 nan 0.000 0.524 294 N N 1.260 119.644 118.700 -0.527 0.000 2.727 294 N HA -0.223 4.520 4.740 0.006 0.000 0.249 294 N C 1.292 176.439 175.510 -0.606 0.000 1.048 294 N CA 1.004 53.783 53.050 -0.451 0.000 0.714 294 N CB -1.305 37.020 38.487 -0.270 0.000 0.959 294 N HN 1.710 nan 8.380 nan 0.000 0.544 295 G N -0.859 107.260 108.800 -1.135 0.000 2.153 295 G HA2 -0.360 3.604 3.960 0.006 0.000 0.252 295 G HA3 -0.360 3.604 3.960 0.006 0.000 0.252 295 G C -0.244 174.156 174.900 -0.833 0.000 0.994 295 G CA 0.937 45.330 45.100 -1.178 0.000 0.698 295 G HN 0.515 nan 8.290 nan 0.000 0.521 296 K N -1.191 118.684 120.400 -0.876 0.000 2.464 296 K HA 0.469 4.793 4.320 0.006 0.000 0.253 296 K C -0.919 175.527 176.600 -0.257 0.000 0.933 296 K CA -0.984 55.092 56.287 -0.351 0.000 0.801 296 K CB 1.734 34.133 32.500 -0.169 0.000 1.271 296 K HN 0.111 nan 8.250 nan 0.000 0.430 297 W N 1.722 123.096 121.300 0.123 0.000 2.316 297 W HA 0.260 4.924 4.660 0.006 0.000 0.321 297 W C 0.009 176.592 176.519 0.107 0.000 1.203 297 W CA 0.072 57.523 57.345 0.176 0.000 1.214 297 W CB 1.011 30.573 29.460 0.171 0.000 1.169 297 W HN 0.337 nan 8.180 nan 0.000 0.561 298 D N 0.937 121.591 120.400 0.422 0.000 2.756 298 D HA 0.035 4.679 4.640 0.006 0.000 0.226 298 D C -1.133 175.348 176.300 0.301 0.000 1.186 298 D CA -0.908 53.262 54.000 0.283 0.000 0.845 298 D CB 2.276 43.165 40.800 0.148 0.000 1.610 298 D HN -0.063 nan 8.370 nan 0.000 0.465 299 K N 0.308 120.843 120.400 0.226 0.000 2.382 299 K HA 0.129 4.453 4.320 0.006 0.000 0.286 299 K C 0.638 177.256 176.600 0.031 0.000 1.062 299 K CA 0.178 56.508 56.287 0.073 0.000 1.000 299 K CB 0.495 33.013 32.500 0.030 0.000 0.954 299 K HN 0.485 nan 8.250 nan 0.000 0.470 300 S N 2.148 117.849 115.700 0.003 0.000 2.549 300 S HA 0.408 4.881 4.470 0.006 0.000 0.225 300 S C 0.595 175.186 174.600 -0.015 0.000 1.039 300 S CA 0.529 58.738 58.200 0.015 0.000 0.942 300 S CB 0.350 63.580 63.200 0.049 0.000 0.881 300 S HN 0.978 nan 8.310 nan 0.000 0.503 301 G N 0.535 109.306 108.800 -0.049 0.000 2.634 301 G HA2 0.561 4.525 3.960 0.006 0.000 0.309 301 G HA3 0.561 4.525 3.960 0.006 0.000 0.309 301 G C -2.051 172.800 174.900 -0.081 0.000 1.299 301 G CA -0.523 44.546 45.100 -0.051 0.000 0.798 301 G HN 0.413 nan 8.290 nan 0.000 0.490 302 E N -0.932 119.227 120.200 -0.068 0.000 2.392 302 E HA 0.566 4.919 4.350 0.006 0.000 0.279 302 E C -1.304 175.255 176.600 -0.068 0.000 0.964 302 E CA -0.947 55.406 56.400 -0.078 0.000 0.777 302 E CB 1.830 31.491 29.700 -0.065 0.000 1.249 302 E HN 0.425 nan 8.360 nan 0.000 0.449 303 L N 1.532 122.709 121.223 -0.077 0.000 2.418 303 L HA 0.212 4.556 4.340 0.006 0.000 0.265 303 L C 1.159 177.994 176.870 -0.059 0.000 1.143 303 L CA -0.430 54.365 54.840 -0.075 0.000 0.809 303 L CB 1.109 43.114 42.059 -0.090 0.000 1.124 303 L HN 0.711 nan 8.230 nan 0.000 0.456 304 S N -0.139 115.528 115.700 -0.054 0.000 2.461 304 S HA 0.013 4.487 4.470 0.006 0.000 0.228 304 S C 0.298 174.872 174.600 -0.043 0.000 1.005 304 S CA 0.713 58.887 58.200 -0.043 0.000 0.942 304 S CB 0.024 63.201 63.200 -0.038 0.000 0.776 304 S HN 0.554 nan 8.310 nan 0.000 0.514 305 Q N -0.331 119.438 119.800 -0.052 0.000 2.359 305 Q HA 0.484 4.828 4.340 0.006 0.000 0.274 305 Q C -0.264 175.706 176.000 -0.049 0.000 1.074 305 Q CA -0.668 55.103 55.803 -0.053 0.000 0.810 305 Q CB 1.988 30.688 28.738 -0.064 0.000 1.342 305 Q HN 0.333 nan 8.270 nan 0.000 0.427 306 G N 1.698 110.481 108.800 -0.028 0.000 2.414 306 G HA2 0.218 4.182 3.960 0.006 0.000 0.236 306 G HA3 0.218 4.182 3.960 0.006 0.000 0.236 306 G C -0.489 174.419 174.900 0.015 0.000 1.293 306 G CA 0.191 45.306 45.100 0.026 0.000 0.869 306 G HN 0.475 nan 8.290 nan 0.000 0.556 307 R N 0.909 121.470 120.500 0.102 0.000 2.561 307 R HA 0.595 4.939 4.340 0.006 0.000 0.266 307 R C -1.090 175.380 176.300 0.283 0.000 1.091 307 R CA -0.457 55.731 56.100 0.146 0.000 0.927 307 R CB 1.629 31.962 30.300 0.055 0.000 1.240 307 R HN 0.928 nan 8.270 nan 0.000 0.449 308 A N 1.762 124.704 122.820 0.204 0.000 2.593 308 A HA 0.584 4.907 4.320 0.006 0.000 0.290 308 A C -1.500 175.974 177.584 -0.184 0.000 1.126 308 A CA -0.487 51.403 52.037 -0.245 0.000 0.695 308 A CB 0.633 19.122 19.000 -0.852 0.000 1.290 308 A HN 0.852 nan 8.150 nan 0.000 0.414 309 Y N -2.095 118.070 120.300 -0.225 0.000 3.568 309 Y HA -0.131 4.423 4.550 0.007 0.000 0.220 309 Y C 0.917 176.721 175.900 -0.159 0.000 1.319 309 Y CA 0.753 58.746 58.100 -0.179 0.000 1.629 309 Y CB -1.739 36.684 38.460 -0.062 0.000 1.515 309 Y HN 1.396 nan 8.280 nan 0.000 0.613 310 G N -1.164 107.605 108.800 -0.051 0.000 3.119 310 G HA2 0.732 4.696 3.960 0.006 0.000 0.206 310 G HA3 0.732 4.696 3.960 0.006 0.000 0.206 310 G C -0.859 174.110 174.900 0.115 0.000 1.313 310 G CA -0.411 44.775 45.100 0.143 0.000 1.010 310 G HN 0.114 nan 8.290 nan 0.000 0.578 311 V N 0.495 120.582 119.914 0.288 0.000 2.435 311 V HA 0.567 4.690 4.120 0.006 0.000 0.290 311 V C -0.171 176.157 176.094 0.391 0.000 1.030 311 V CA -0.500 61.969 62.300 0.282 0.000 0.881 311 V CB 1.442 33.452 31.823 0.311 0.000 0.983 311 V HN 0.569 nan 8.190 nan 0.000 0.445 312 S N 5.814 121.720 115.700 0.342 0.000 2.454 312 S HA 0.800 5.274 4.470 0.006 0.000 0.306 312 S C -0.660 174.106 174.600 0.277 0.000 1.100 312 S CA -0.468 57.941 58.200 0.348 0.000 1.087 312 S CB 0.894 64.299 63.200 0.343 0.000 1.019 312 S HN 0.505 nan 8.310 nan 0.000 0.480 313 L N 4.225 125.603 121.223 0.259 0.000 2.422 313 L HA 0.549 4.893 4.340 0.006 0.000 0.264 313 L C -2.520 174.503 176.870 0.255 0.000 0.984 313 L CA -2.471 52.517 54.840 0.247 0.000 0.819 313 L CB 2.734 44.927 42.059 0.223 0.000 1.330 313 L HN 0.380 nan 8.230 nan 0.000 0.410 314 P HA 0.105 nan 4.420 nan 0.000 0.282 314 P C -1.517 175.988 177.300 0.342 0.000 1.262 314 P CA -0.059 63.192 63.100 0.252 0.000 0.773 314 P CB 0.728 32.555 31.700 0.213 0.000 0.879 315 W N 4.578 125.926 121.300 0.080 0.000 3.405 315 W HA 0.258 4.922 4.660 0.007 0.000 0.329 315 W C -0.693 175.851 176.519 0.043 0.000 1.142 315 W CA -0.312 57.068 57.345 0.058 0.000 1.235 315 W CB 0.516 30.009 29.460 0.054 0.000 1.341 315 W HN 0.389 nan 8.180 nan 0.000 0.481 316 N N 4.720 123.220 118.700 -0.334 0.000 2.725 316 N HA -0.314 4.430 4.740 0.006 0.000 0.251 316 N C 0.274 175.669 175.510 -0.192 0.000 1.031 316 N CA 1.844 54.651 53.050 -0.407 0.000 0.720 316 N CB -1.470 36.540 38.487 -0.795 0.000 0.930 316 N HN 0.711 nan 8.380 nan 0.000 0.543 317 N N -1.942 116.720 118.700 -0.064 0.000 2.725 317 N HA -0.229 4.514 4.740 0.006 0.000 0.249 317 N C -1.300 174.206 175.510 -0.006 0.000 1.103 317 N CA 1.446 54.486 53.050 -0.017 0.000 0.707 317 N CB -0.822 37.644 38.487 -0.034 0.000 1.043 317 N HN 0.534 nan 8.380 nan 0.000 0.553 318 S N -0.920 114.791 115.700 0.019 0.000 2.661 318 S HA 0.660 5.134 4.470 0.006 0.000 0.285 318 S C -1.076 173.598 174.600 0.123 0.000 1.138 318 S CA -0.842 57.387 58.200 0.047 0.000 0.855 318 S CB 1.891 65.097 63.200 0.009 0.000 1.136 318 S HN 0.281 nan 8.310 nan 0.000 0.484 319 L N 2.617 123.915 121.223 0.126 0.000 2.257 319 L HA 0.633 4.976 4.340 0.006 0.000 0.290 319 L C -1.122 175.851 176.870 0.172 0.000 1.044 319 L CA -0.494 54.443 54.840 0.162 0.000 0.810 319 L CB 0.564 42.711 42.059 0.147 0.000 1.193 319 L HN 0.561 nan 8.230 nan 0.000 0.425 320 L N 6.980 128.338 121.223 0.226 0.000 2.264 320 L HA 0.560 4.904 4.340 0.006 0.000 0.289 320 L C -0.761 176.205 176.870 0.161 0.000 1.044 320 L CA 0.143 55.116 54.840 0.221 0.000 0.807 320 L CB 0.696 42.924 42.059 0.281 0.000 1.192 320 L HN 0.575 nan 8.230 nan 0.000 0.425 321 I N 6.523 127.133 120.570 0.067 0.000 2.378 321 I HA 0.419 4.592 4.170 0.006 0.000 0.291 321 I C -0.563 175.571 176.117 0.028 0.000 0.992 321 I CA -0.377 60.907 61.300 -0.027 0.000 1.154 321 I CB 1.481 39.233 38.000 -0.414 0.000 1.315 321 I HN 0.509 nan 8.210 nan 0.000 0.448 322 I N 5.508 126.168 120.570 0.149 0.000 2.447 322 I HA 0.561 4.734 4.170 0.006 0.000 0.287 322 I C 0.707 176.979 176.117 0.259 0.000 1.023 322 I CA -0.365 61.055 61.300 0.201 0.000 1.083 322 I CB 1.539 39.700 38.000 0.268 0.000 1.245 322 I HN 0.840 nan 8.210 nan 0.000 0.434 323 G N 4.430 113.348 108.800 0.197 0.000 2.569 323 G HA2 0.215 4.179 3.960 0.006 0.000 0.259 323 G HA3 0.215 4.179 3.960 0.006 0.000 0.259 323 G C 0.116 175.097 174.900 0.134 0.000 1.263 323 G CA -0.014 45.197 45.100 0.185 0.000 0.928 323 G HN 1.688 nan 8.290 nan 0.000 0.572 324 G N -1.631 107.217 108.800 0.080 0.000 2.343 324 G HA2 0.503 4.467 3.960 0.006 0.000 0.562 324 G HA3 0.503 4.467 3.960 0.006 0.000 0.562 324 G C -0.664 174.295 174.900 0.098 0.000 1.269 324 G CA 0.863 46.056 45.100 0.154 0.000 1.011 324 G HN 1.654 nan 8.290 nan 0.000 0.498 325 E N -0.549 119.742 120.200 0.152 0.000 2.266 325 E HA 0.717 5.071 4.350 0.006 0.000 0.268 325 E C 0.390 176.945 176.600 -0.075 0.000 0.879 325 E CA -0.072 56.390 56.400 0.104 0.000 0.762 325 E CB 1.838 31.733 29.700 0.325 0.000 1.199 325 E HN 0.961 nan 8.360 nan 0.000 0.422 326 T N -0.276 114.099 114.554 -0.298 0.000 2.762 326 T HA 0.723 5.077 4.350 0.006 0.000 0.272 326 T C 0.256 174.362 174.700 -0.990 0.000 0.982 326 T CA -0.512 61.231 62.100 -0.595 0.000 1.013 326 T CB 0.893 69.594 68.868 -0.278 0.000 1.309 326 T HN 0.544 nan 8.240 nan 0.000 0.572 327 A N -0.533 121.805 122.820 -0.803 0.000 2.587 327 A HA 0.448 4.771 4.320 0.006 0.000 0.235 327 A C 1.672 179.137 177.584 -0.198 0.000 1.044 327 A CA 0.602 52.377 52.037 -0.437 0.000 0.754 327 A CB -1.601 17.308 19.000 -0.152 0.000 0.968 327 A HN 2.457 nan 8.150 nan 0.000 0.509 328 G N 0.863 109.652 108.800 -0.019 0.000 2.162 328 G HA2 0.152 4.116 3.960 0.006 0.000 0.260 328 G HA3 0.152 4.116 3.960 0.006 0.000 0.260 328 G C 1.690 176.618 174.900 0.046 0.000 0.976 328 G CA 0.955 46.074 45.100 0.032 0.000 0.655 328 G HN 2.887 nan 8.290 nan 0.000 0.533 329 G N -0.718 108.118 108.800 0.059 0.000 2.153 329 G HA2 -0.287 3.676 3.960 0.006 0.000 0.252 329 G HA3 -0.287 3.676 3.960 0.006 0.000 0.252 329 G C 0.358 175.277 174.900 0.032 0.000 0.994 329 G CA 1.279 46.442 45.100 0.105 0.000 0.698 329 G HN 1.284 nan 8.290 nan 0.000 0.521 330 K N 0.949 121.327 120.400 -0.035 0.000 2.349 330 K HA 0.602 4.926 4.320 0.006 0.000 0.288 330 K C 0.823 177.407 176.600 -0.027 0.000 1.058 330 K CA 0.331 56.599 56.287 -0.031 0.000 0.953 330 K CB 0.512 32.981 32.500 -0.051 0.000 0.997 330 K HN 0.600 nan 8.250 nan 0.000 0.477 331 A N 3.772 126.590 122.820 -0.002 0.000 2.407 331 A HA 0.347 4.670 4.320 0.006 0.000 0.248 331 A C 0.019 177.605 177.584 0.003 0.000 1.082 331 A CA -0.447 51.594 52.037 0.007 0.000 0.785 331 A CB 0.395 19.402 19.000 0.011 0.000 1.020 331 A HN 0.629 nan 8.150 nan 0.000 0.489 332 V N -0.737 119.185 119.914 0.015 0.000 3.113 332 V HA 0.833 4.957 4.120 0.006 0.000 0.316 332 V C 0.541 176.657 176.094 0.037 0.000 1.125 332 V CA 0.183 62.490 62.300 0.011 0.000 1.026 332 V CB 1.440 33.260 31.823 -0.005 0.000 1.080 332 V HN 1.214 nan 8.190 nan 0.000 0.444 333 T N -2.319 112.245 114.554 0.016 0.000 3.010 333 T HA 0.207 4.561 4.350 0.006 0.000 0.257 333 T C 0.308 175.017 174.700 0.016 0.000 1.020 333 T CA 0.452 62.553 62.100 0.002 0.000 0.938 333 T CB -0.372 68.475 68.868 -0.034 0.000 1.049 333 T HN 0.974 nan 8.240 nan 0.000 0.522 334 D N 2.313 122.727 120.400 0.023 0.000 2.387 334 D HA 0.460 5.104 4.640 0.006 0.000 0.251 334 D C -0.355 175.968 176.300 0.039 0.000 1.141 334 D CA -0.466 53.552 54.000 0.029 0.000 0.987 334 D CB 1.538 42.342 40.800 0.007 0.000 1.116 334 D HN 0.345 nan 8.370 nan 0.000 0.491 335 S N -1.022 114.704 115.700 0.044 0.000 2.542 335 S HA 0.669 5.143 4.470 0.006 0.000 0.293 335 S C -0.574 174.037 174.600 0.017 0.000 1.089 335 S CA -0.882 57.344 58.200 0.044 0.000 0.961 335 S CB 1.554 64.811 63.200 0.095 0.000 1.062 335 S HN 0.418 nan 8.310 nan 0.000 0.483 336 V N 1.818 121.726 119.914 -0.010 0.000 2.823 336 V HA 0.651 4.774 4.120 0.006 0.000 0.312 336 V C -1.067 175.045 176.094 0.029 0.000 1.072 336 V CA -0.778 61.510 62.300 -0.020 0.000 0.937 336 V CB 1.648 33.411 31.823 -0.100 0.000 1.013 336 V HN 0.862 nan 8.190 nan 0.000 0.430 337 L N 4.698 125.951 121.223 0.051 0.000 2.325 337 L HA 0.657 5.000 4.340 0.006 0.000 0.281 337 L C -0.736 176.156 176.870 0.038 0.000 1.004 337 L CA 0.012 54.903 54.840 0.085 0.000 0.823 337 L CB 1.349 43.484 42.059 0.127 0.000 1.236 337 L HN 0.548 nan 8.230 nan 0.000 0.415 338 I N 4.422 125.017 120.570 0.041 0.000 2.355 338 I HA 0.422 4.595 4.170 0.006 0.000 0.288 338 I C -0.377 175.758 176.117 0.030 0.000 0.999 338 I CA -0.265 61.050 61.300 0.025 0.000 1.163 338 I CB 1.573 39.589 38.000 0.025 0.000 1.316 338 I HN 0.537 nan 8.210 nan 0.000 0.454 339 T N 5.059 119.619 114.554 0.010 0.000 2.912 339 T HA 0.472 4.826 4.350 0.006 0.000 0.288 339 T C -0.219 174.480 174.700 -0.001 0.000 1.030 339 T CA -0.675 61.425 62.100 -0.001 0.000 1.020 339 T CB 2.314 71.166 68.868 -0.026 0.000 1.056 339 T HN 0.375 nan 8.240 nan 0.000 0.480 340 V N -1.438 118.474 119.914 -0.002 0.000 2.350 340 V HA 0.902 5.025 4.120 0.006 0.000 0.276 340 V C -0.079 176.004 176.094 -0.018 0.000 1.028 340 V CA -1.094 61.202 62.300 -0.006 0.000 0.860 340 V CB 0.043 31.864 31.823 -0.004 0.000 0.990 340 V HN 1.002 nan 8.190 nan 0.000 0.453 341 K N 2.150 122.539 120.400 -0.019 0.000 2.347 341 K HA 0.644 4.968 4.320 0.006 0.000 0.262 341 K C 0.150 176.736 176.600 -0.022 0.000 1.052 341 K CA 0.127 56.400 56.287 -0.023 0.000 0.946 341 K CB -0.005 nan 32.500 nan 0.000 1.220 341 K HN 1.436 nan 8.250 nan 0.000 0.450 342 D N 0.318 120.702 120.400 -0.026 0.000 2.474 342 D HA 0.283 4.927 4.640 0.006 0.000 0.232 342 D C 0.786 177.070 176.300 -0.027 0.000 1.177 342 D CA 0.497 54.479 54.000 -0.030 0.000 0.876 342 D CB -0.019 nan 40.800 nan 0.000 1.208 342 D HN 0.989 nan 8.370 nan 0.000 0.464 343 N N -0.023 118.660 118.700 -0.029 0.000 2.802 343 N HA 0.537 5.281 4.740 0.006 0.000 0.288 343 N C 0.238 175.736 175.510 -0.020 0.000 1.268 343 N CA 0.587 53.616 53.050 -0.034 0.000 1.035 343 N CB -0.086 nan 38.487 nan 0.000 1.353 343 N HN 0.997 nan 8.380 nan 0.000 0.522 344 K N -0.342 120.049 120.400 -0.014 0.000 2.477 344 K HA 0.820 5.144 4.320 0.006 0.000 0.255 344 K C -0.771 175.827 176.600 -0.003 0.000 0.952 344 K CA -0.518 55.765 56.287 -0.006 0.000 0.826 344 K CB 1.397 33.892 32.500 -0.009 0.000 1.331 344 K HN 0.306 nan 8.250 nan 0.000 0.437 345 V N 2.117 122.032 119.914 0.002 0.000 2.617 345 V HA 0.720 4.843 4.120 0.006 0.000 0.298 345 V C 0.432 176.522 176.094 -0.006 0.000 1.048 345 V CA 0.266 62.568 62.300 0.003 0.000 0.964 345 V CB 1.775 33.605 31.823 0.013 0.000 1.004 345 V HN 1.148 nan 8.190 nan 0.000 0.466 346 T N 2.226 116.776 114.554 -0.007 0.000 2.863 346 T HA 0.774 5.127 4.350 0.006 0.000 0.285 346 T C -1.047 173.646 174.700 -0.011 0.000 1.009 346 T CA -0.696 61.397 62.100 -0.012 0.000 0.989 346 T CB 1.688 70.547 68.868 -0.015 0.000 1.004 346 T HN 0.335 nan 8.240 nan 0.000 0.455 347 V N 2.912 122.817 119.914 -0.015 0.000 2.483 347 V HA 0.522 4.646 4.120 0.006 0.000 0.297 347 V C -0.331 175.755 176.094 -0.013 0.000 1.027 347 V CA -0.752 61.538 62.300 -0.017 0.000 0.855 347 V CB 1.467 33.273 31.823 -0.028 0.000 0.995 347 V HN 1.029 nan 8.190 nan 0.000 0.424 348 Q N 4.073 123.870 119.800 -0.004 0.000 2.322 348 Q HA 0.637 4.981 4.340 0.006 0.000 0.265 348 Q C -0.899 175.105 176.000 0.006 0.000 0.985 348 Q CA -0.330 55.475 55.803 0.004 0.000 0.849 348 Q CB 1.864 30.611 28.738 0.016 0.000 1.274 348 Q HN 0.863 nan 8.270 nan 0.000 0.449 349 N N 0.000 118.701 118.700 0.001 0.000 1.763 349 N HA 0.000 4.744 4.740 0.006 0.000 0.220 349 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 349 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667