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 1amy_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVLFQGFNWE SWKHNGGWYN FLMGKVDDIA AAGITHVWLP PASQSVAEQG DATA SEQUENCE YMPGRLYDLD ASKYGNKAQL KSLIGALHGK GVKAIADIVI NHRTAEHKDG DATA SEQUENCE RGIYCIFEGG TPDARLDWGP HMICRDDRPY ADGTGNPDTG ADFGAAPDID DATA SEQUENCE HLNLRVQKEL VEWLNWLKAD IGFDGWRFDF AKGYSADVAK IYIDRSEPSF DATA SEQUENCE AVAEIWTSLA YGGDGKPNLN QDQHRQELVN WVDKVGGKGP ATTFDFTTKG DATA SEQUENCE ILNVAVEGEL WRLRGTDGKA PGMIGWWPAK AVTFVDNHDT GSTQHMWPFP DATA SEQUENCE SDRVMQGYAY ILTHPGTPCI FYDHFFDWGL KEEIDRLVSV RTRHGIHNES DATA SEQUENCE KLQIIEADAD LYLAEIDGKV IVKLGPRYDV GNLIPGGFKV AAHGNDYAVW DATA SEQUENCE EKI 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.048 176.000 0.081 0.000 1.003 1 Q CA 0.000 55.868 55.803 0.109 0.000 1.022 1 Q CB 0.000 28.791 28.738 0.089 0.000 1.108 2 V N 2.774 122.736 119.914 0.080 0.000 2.409 2 V HA 0.728 4.848 4.120 -0.001 0.000 0.291 2 V C -0.932 175.210 176.094 0.081 0.000 1.020 2 V CA -0.536 61.805 62.300 0.069 0.000 0.848 2 V CB 0.831 32.680 31.823 0.044 0.000 0.990 2 V HN 0.731 nan 8.190 nan 0.000 0.430 3 L N 5.765 127.040 121.223 0.086 0.000 2.421 3 L HA 0.626 4.966 4.340 -0.001 0.000 0.263 3 L C -0.465 176.560 176.870 0.257 0.000 1.122 3 L CA -0.397 54.524 54.840 0.135 0.000 0.804 3 L CB 1.364 43.480 42.059 0.096 0.000 1.150 3 L HN 0.741 nan 8.230 nan 0.000 0.457 4 F N 0.785 120.814 119.950 0.132 0.000 2.576 4 F HA 0.337 4.864 4.527 -0.001 0.000 0.313 4 F C -0.296 175.660 175.800 0.260 0.000 1.078 4 F CA -0.613 57.459 58.000 0.118 0.000 0.921 4 F CB 1.940 40.955 39.000 0.025 0.000 1.232 4 F HN 0.396 nan 8.300 nan 0.000 0.459 5 Q N 2.936 122.535 119.800 -0.336 0.000 2.431 5 Q HA 0.370 4.709 4.340 -0.001 0.000 0.249 5 Q C 0.282 176.006 176.000 -0.460 0.000 1.025 5 Q CA -0.346 55.279 55.803 -0.297 0.000 0.835 5 Q CB 1.165 29.688 28.738 -0.359 0.000 1.207 5 Q HN 1.003 nan 8.270 nan 0.000 0.490 6 G N 4.333 113.188 108.800 0.093 0.000 3.374 6 G HA2 0.253 4.213 3.960 -0.001 0.000 0.252 6 G HA3 0.253 4.213 3.960 -0.001 0.000 0.252 6 G C -0.471 174.773 174.900 0.574 0.000 1.326 6 G CA 0.084 45.464 45.100 0.467 0.000 1.133 6 G HN 0.578 nan 8.290 nan 0.000 0.528 7 F N -1.531 118.357 119.950 -0.103 0.000 2.773 7 F HA 0.650 5.177 4.527 -0.001 0.000 0.314 7 F C -1.160 174.428 175.800 -0.353 0.000 1.160 7 F CA -2.071 55.673 58.000 -0.427 0.000 0.920 7 F CB 0.757 39.423 39.000 -0.555 0.000 1.323 7 F HN 0.070 nan 8.300 nan 0.000 0.457 8 N N -1.185 117.291 118.700 -0.373 0.000 3.316 8 N HA 0.195 4.934 4.740 -0.001 0.000 0.300 8 N C -0.387 175.244 175.510 0.201 0.000 1.567 8 N CA -0.918 52.081 53.050 -0.084 0.000 0.821 8 N CB 0.640 39.089 38.487 -0.064 0.000 1.748 8 N HN 0.930 nan 8.380 nan 0.000 0.603 9 W N -0.059 121.317 121.300 0.126 0.000 2.421 9 W HA -0.016 4.644 4.660 -0.001 0.000 0.270 9 W C 0.054 176.704 176.519 0.218 0.000 1.233 9 W CA 1.076 58.558 57.345 0.228 0.000 1.226 9 W CB 0.337 29.909 29.460 0.187 0.000 1.121 9 W HN 0.548 nan 8.180 nan 0.000 0.579 10 E N -0.585 119.641 120.200 0.043 0.000 2.474 10 E HA -0.011 4.338 4.350 -0.001 0.000 0.195 10 E C 1.899 178.251 176.600 -0.413 0.000 1.039 10 E CA 0.205 56.494 56.400 -0.184 0.000 0.881 10 E CB 0.136 29.773 29.700 -0.104 0.000 0.970 10 E HN 0.057 nan 8.360 nan 0.000 0.486 11 S N 1.404 116.866 115.700 -0.397 0.000 2.419 11 S HA -0.129 4.341 4.470 -0.001 0.000 0.235 11 S C 1.539 175.931 174.600 -0.348 0.000 1.019 11 S CA 1.037 58.811 58.200 -0.709 0.000 0.982 11 S CB -0.355 62.022 63.200 -1.372 0.000 0.789 11 S HN 0.589 nan 8.310 nan 0.000 0.490 12 W N 1.940 123.028 121.300 -0.354 0.000 2.465 12 W HA 0.063 4.723 4.660 -0.001 0.000 0.268 12 W C 0.986 177.333 176.519 -0.287 0.000 1.242 12 W CA 0.498 57.523 57.345 -0.532 0.000 1.248 12 W CB -0.596 28.366 29.460 -0.830 0.000 1.118 12 W HN 0.249 nan 8.180 nan 0.000 0.587 13 K N 0.190 119.887 120.400 -1.171 0.000 2.288 13 K HA -0.136 4.183 4.320 -0.001 0.000 0.201 13 K C 0.327 176.646 176.600 -0.467 0.000 1.048 13 K CA 0.343 55.970 56.287 -1.100 0.000 0.956 13 K CB -0.499 31.369 32.500 -1.052 0.000 0.746 13 K HN -0.033 nan 8.250 nan 0.000 0.461 14 H N 1.904 120.764 119.070 -0.349 0.000 3.140 14 H HA -0.087 4.468 4.556 -0.001 0.000 0.316 14 H C 0.083 175.327 175.328 -0.140 0.000 0.986 14 H CA 0.443 56.376 56.048 -0.193 0.000 1.397 14 H CB 0.074 29.828 29.762 -0.014 0.000 1.377 14 H HN 0.118 nan 8.280 nan 0.000 0.585 15 N N 3.102 121.525 118.700 -0.463 0.000 2.440 15 N HA -0.013 4.727 4.740 -0.001 0.000 0.265 15 N C 0.849 176.324 175.510 -0.059 0.000 1.239 15 N CA 0.771 53.681 53.050 -0.234 0.000 0.909 15 N CB 0.102 38.444 38.487 -0.241 0.000 1.066 15 N HN 0.987 nan 8.380 nan 0.000 0.474 16 G N 2.171 110.981 108.800 0.016 0.000 2.176 16 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.253 16 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.253 16 G C 0.411 175.391 174.900 0.135 0.000 0.979 16 G CA 0.076 45.223 45.100 0.078 0.000 0.641 16 G HN 1.365 nan 8.290 nan 0.000 0.530 17 G N -2.011 106.891 108.800 0.170 0.000 3.055 17 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.686 17 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.686 17 G C 0.522 175.559 174.900 0.228 0.000 1.087 17 G CA 0.497 45.700 45.100 0.171 0.000 0.779 17 G HN 1.113 nan 8.290 nan 0.000 0.599 18 W N 2.451 123.748 121.300 -0.004 0.000 2.381 18 W HA -0.135 4.525 4.660 -0.001 0.000 0.301 18 W C 1.836 178.422 176.519 0.112 0.000 1.205 18 W CA 1.997 59.332 57.345 -0.017 0.000 1.285 18 W CB -0.078 29.388 29.460 0.010 0.000 1.133 18 W HN 0.711 nan 8.180 nan 0.000 0.521 19 Y N 1.143 121.509 120.300 0.111 0.000 2.145 19 Y HA -0.251 4.298 4.550 -0.001 0.000 0.286 19 Y C 2.464 178.293 175.900 -0.119 0.000 1.145 19 Y CA 1.458 59.541 58.100 -0.029 0.000 1.148 19 Y CB -1.561 36.934 38.460 0.058 0.000 0.981 19 Y HN -0.011 nan 8.280 nan 0.000 0.507 20 N N -0.410 118.362 118.700 0.121 0.000 2.104 20 N HA -0.201 4.539 4.740 -0.001 0.000 0.190 20 N C 1.872 177.351 175.510 -0.052 0.000 1.024 20 N CA 1.298 54.372 53.050 0.039 0.000 0.853 20 N CB -0.937 37.600 38.487 0.083 0.000 1.008 20 N HN 0.339 nan 8.380 nan 0.000 0.424 21 F N 1.290 121.091 119.950 -0.248 0.000 2.146 21 F HA -0.059 4.468 4.527 -0.001 0.000 0.298 21 F C 2.057 177.557 175.800 -0.499 0.000 1.096 21 F CA 0.697 58.464 58.000 -0.389 0.000 1.275 21 F CB -0.345 38.249 39.000 -0.677 0.000 1.008 21 F HN -0.059 nan 8.300 nan 0.000 0.480 22 L N 0.035 120.907 121.223 -0.586 0.000 2.291 22 L HA -0.150 4.190 4.340 -0.001 0.000 0.214 22 L C 2.123 178.777 176.870 -0.360 0.000 1.120 22 L CA 1.140 55.642 54.840 -0.563 0.000 0.799 22 L CB -0.638 41.127 42.059 -0.491 0.000 0.925 22 L HN 0.136 nan 8.230 nan 0.000 0.446 23 M N -0.819 118.619 119.600 -0.269 0.000 2.106 23 M HA -0.173 4.307 4.480 -0.001 0.000 0.259 23 M C 2.206 178.360 176.300 -0.244 0.000 1.068 23 M CA 1.783 56.962 55.300 -0.201 0.000 1.100 23 M CB -1.934 30.579 32.600 -0.145 0.000 1.351 23 M HN 0.414 nan 8.290 nan 0.000 0.404 24 G N -0.073 108.521 108.800 -0.344 0.000 2.470 24 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.220 24 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.220 24 G C 1.545 176.221 174.900 -0.374 0.000 1.121 24 G CA 0.565 45.453 45.100 -0.354 0.000 0.766 24 G HN 0.335 nan 8.290 nan 0.000 0.553 25 K N 0.428 120.567 120.400 -0.436 0.000 2.374 25 K HA 0.253 4.573 4.320 -0.001 0.000 0.196 25 K C 2.099 178.611 176.600 -0.146 0.000 1.023 25 K CA -0.128 55.930 56.287 -0.381 0.000 1.103 25 K CB 0.544 32.661 32.500 -0.637 0.000 0.848 25 K HN 0.242 nan 8.250 nan 0.000 0.528 26 V N 1.934 121.767 119.914 -0.136 0.000 2.407 26 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 26 V C 1.691 177.752 176.094 -0.054 0.000 1.055 26 V CA 1.884 64.136 62.300 -0.080 0.000 1.049 26 V CB -0.267 31.502 31.823 -0.091 0.000 0.662 26 V HN 0.321 nan 8.190 nan 0.000 0.455 27 D N -0.039 120.327 120.400 -0.056 0.000 2.123 27 D HA -0.142 4.498 4.640 -0.001 0.000 0.200 27 D C 1.772 178.067 176.300 -0.008 0.000 0.976 27 D CA 1.491 55.469 54.000 -0.038 0.000 0.831 27 D CB -0.142 40.632 40.800 -0.045 0.000 0.974 27 D HN 0.453 nan 8.370 nan 0.000 0.469 28 D N 0.875 121.292 120.400 0.029 0.000 2.117 28 D HA -0.045 4.594 4.640 -0.001 0.000 0.198 28 D C 2.277 178.647 176.300 0.116 0.000 0.982 28 D CA 0.329 54.395 54.000 0.110 0.000 0.828 28 D CB -0.278 40.668 40.800 0.243 0.000 0.967 28 D HN 0.224 nan 8.370 nan 0.000 0.464 29 I N 1.028 121.642 120.570 0.073 0.000 2.163 29 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 29 I C 2.400 178.441 176.117 -0.126 0.000 1.085 29 I CA 1.168 62.384 61.300 -0.139 0.000 1.347 29 I CB -0.243 37.637 38.000 -0.200 0.000 1.044 29 I HN -0.044 nan 8.210 nan 0.000 0.408 30 A N 0.725 123.505 122.820 -0.067 0.000 1.877 30 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 30 A C 2.552 180.109 177.584 -0.045 0.000 1.186 30 A CA 1.948 53.951 52.037 -0.057 0.000 0.620 30 A CB -0.980 17.994 19.000 -0.044 0.000 0.822 30 A HN 0.444 nan 8.150 nan 0.000 0.443 31 A N -0.199 122.607 122.820 -0.025 0.000 1.948 31 A HA 0.096 4.416 4.320 -0.001 0.000 0.220 31 A C 2.363 179.940 177.584 -0.011 0.000 1.177 31 A CA 2.101 54.131 52.037 -0.013 0.000 0.636 31 A CB -0.907 18.094 19.000 0.003 0.000 0.815 31 A HN 1.188 nan 8.150 nan 0.000 0.449 32 A N -1.930 120.880 122.820 -0.015 0.000 2.209 32 A HA 0.366 4.685 4.320 -0.001 0.000 0.212 32 A C 1.842 179.389 177.584 -0.063 0.000 1.158 32 A CA 1.366 53.389 52.037 -0.023 0.000 0.742 32 A CB -0.944 18.005 19.000 -0.085 0.000 0.790 32 A HN 1.987 nan 8.150 nan 0.000 0.472 33 G N -1.287 107.476 108.800 -0.061 0.000 2.131 33 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.223 33 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.223 33 G C 0.031 174.901 174.900 -0.049 0.000 0.990 33 G CA 0.056 45.130 45.100 -0.044 0.000 0.671 33 G HN 0.426 nan 8.290 nan 0.000 0.521 34 I N 1.945 122.462 120.570 -0.089 0.000 2.452 34 I HA 0.239 4.409 4.170 -0.001 0.000 0.287 34 I C 2.013 178.114 176.117 -0.026 0.000 1.079 34 I CA 0.644 61.901 61.300 -0.071 0.000 1.387 34 I CB 1.272 39.170 38.000 -0.170 0.000 1.404 34 I HN 0.308 nan 8.210 nan 0.000 0.522 35 T N 1.566 116.141 114.554 0.033 0.000 3.054 35 T HA 0.089 4.438 4.350 -0.001 0.000 0.259 35 T C 0.349 175.009 174.700 -0.067 0.000 1.092 35 T CA 0.613 62.725 62.100 0.020 0.000 1.121 35 T CB -0.058 68.896 68.868 0.143 0.000 0.912 35 T HN 0.542 nan 8.240 nan 0.000 0.489 36 H N 0.055 119.100 119.070 -0.042 0.000 2.974 36 H HA 0.653 5.209 4.556 -0.001 0.000 0.366 36 H C -1.065 174.318 175.328 0.092 0.000 1.155 36 H CA -1.047 54.976 56.048 -0.041 0.000 1.186 36 H CB 2.144 31.766 29.762 -0.234 0.000 1.799 36 H HN 0.253 nan 8.280 nan 0.000 0.541 37 V N 0.050 120.127 119.914 0.272 0.000 2.656 37 V HA 0.527 4.646 4.120 -0.001 0.000 0.307 37 V C -1.402 174.954 176.094 0.436 0.000 1.051 37 V CA -0.913 61.621 62.300 0.389 0.000 0.893 37 V CB 1.936 34.006 31.823 0.412 0.000 0.999 37 V HN 0.810 nan 8.190 nan 0.000 0.426 38 W N 7.273 128.754 121.300 0.302 0.000 2.332 38 W HA 0.687 5.347 4.660 -0.001 0.000 0.306 38 W C -1.576 175.178 176.519 0.392 0.000 1.149 38 W CA -1.519 56.016 57.345 0.317 0.000 1.271 38 W CB 1.007 30.672 29.460 0.341 0.000 1.243 38 W HN 0.590 nan 8.180 nan 0.000 0.459 39 L N 9.477 130.968 121.223 0.446 0.000 2.360 39 L HA 0.526 4.865 4.340 -0.001 0.000 0.271 39 L C -1.446 175.215 176.870 -0.348 0.000 1.057 39 L CA -2.680 52.245 54.840 0.141 0.000 0.803 39 L CB 0.731 42.967 42.059 0.294 0.000 1.207 39 L HN 0.346 nan 8.230 nan 0.000 0.445 40 P HA 0.256 nan 4.420 nan 0.000 0.277 40 P C -2.719 174.159 177.300 -0.703 0.000 1.276 40 P CA -1.828 60.310 63.100 -1.603 0.000 0.788 40 P CB -0.550 29.807 31.700 -2.239 0.000 1.114 41 P HA 0.055 nan 4.420 nan 0.000 0.265 41 P C 0.410 177.689 177.300 -0.036 0.000 1.222 41 P CA 0.560 63.493 63.100 -0.278 0.000 0.767 41 P CB -0.142 31.308 31.700 -0.418 0.000 0.801 42 A N 3.284 126.143 122.820 0.064 0.000 1.968 42 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 42 A C 1.182 178.916 177.584 0.251 0.000 1.169 42 A CA 1.268 53.453 52.037 0.247 0.000 0.638 42 A CB -0.695 18.480 19.000 0.292 0.000 0.812 42 A HN 0.570 nan 8.150 nan 0.000 0.446 43 S N -0.688 115.130 115.700 0.197 0.000 2.694 43 S HA 0.379 4.849 4.470 -0.001 0.000 0.278 43 S C 0.164 174.799 174.600 0.060 0.000 1.152 43 S CA -0.683 57.613 58.200 0.160 0.000 1.010 43 S CB 0.210 63.495 63.200 0.142 0.000 1.104 43 S HN 0.405 nan 8.310 nan 0.000 0.547 44 Q N 0.977 120.792 119.800 0.025 0.000 2.330 44 Q HA 0.275 4.615 4.340 -0.001 0.000 0.279 44 Q C -0.622 175.340 176.000 -0.063 0.000 1.024 44 Q CA 0.352 56.141 55.803 -0.023 0.000 0.900 44 Q CB 0.792 29.515 28.738 -0.025 0.000 1.221 44 Q HN 0.793 nan 8.270 nan 0.000 0.396 45 S N 2.644 118.293 115.700 -0.086 0.000 2.533 45 S HA 0.274 4.744 4.470 -0.001 0.000 0.271 45 S C 0.491 175.017 174.600 -0.123 0.000 1.143 45 S CA -0.589 57.553 58.200 -0.097 0.000 0.891 45 S CB 1.502 64.643 63.200 -0.099 0.000 1.105 45 S HN 0.396 nan 8.310 nan 0.000 0.468 46 V N 2.757 122.609 119.914 -0.104 0.000 2.287 46 V HA 0.032 4.151 4.120 -0.001 0.000 0.248 46 V C 1.654 177.663 176.094 -0.142 0.000 1.053 46 V CA 2.190 64.422 62.300 -0.113 0.000 1.027 46 V CB -0.869 30.903 31.823 -0.087 0.000 0.646 46 V HN 0.968 nan 8.190 nan 0.000 0.447 47 A N -0.344 122.402 122.820 -0.124 0.000 2.309 47 A HA 0.337 4.657 4.320 -0.001 0.000 0.290 47 A C 1.001 178.376 177.584 -0.349 0.000 1.206 47 A CA -0.330 51.602 52.037 -0.175 0.000 0.850 47 A CB 0.344 19.324 19.000 -0.034 0.000 1.118 47 A HN 0.462 nan 8.150 nan 0.000 0.523 48 E N 1.611 121.438 120.200 -0.622 0.000 2.208 48 E HA -0.284 4.066 4.350 -0.001 0.000 0.202 48 E C 1.466 177.421 176.600 -1.074 0.000 1.014 48 E CA 2.372 58.151 56.400 -1.036 0.000 0.819 48 E CB -0.169 28.322 29.700 -2.015 0.000 0.735 48 E HN 0.845 nan 8.360 nan 0.000 0.469 49 Q N -1.551 117.703 119.800 -0.910 0.000 2.378 49 Q HA 0.178 4.518 4.340 -0.001 0.000 0.205 49 Q C 1.372 177.265 176.000 -0.178 0.000 0.954 49 Q CA 0.954 56.436 55.803 -0.534 0.000 0.901 49 Q CB 0.444 28.885 28.738 -0.496 0.000 0.981 49 Q HN 0.363 nan 8.270 nan 0.000 0.483 50 G N -1.305 107.373 108.800 -0.203 0.000 2.184 50 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.206 50 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.206 50 G C 0.136 174.903 174.900 -0.221 0.000 0.995 50 G CA -0.217 44.764 45.100 -0.198 0.000 0.651 50 G HN 0.359 nan 8.290 nan 0.000 0.511 51 Y N -0.358 119.991 120.300 0.082 0.000 2.547 51 Y HA 0.654 5.204 4.550 -0.001 0.000 0.325 51 Y C 1.503 177.483 175.900 0.133 0.000 1.165 51 Y CA 0.690 58.870 58.100 0.133 0.000 1.300 51 Y CB 0.563 39.166 38.460 0.240 0.000 1.126 51 Y HN 0.219 nan 8.280 nan 0.000 0.513 52 M N 0.932 120.619 119.600 0.145 0.000 3.287 52 M HA 0.382 4.862 4.480 -0.001 0.000 0.336 52 M C -3.013 173.311 176.300 0.040 0.000 1.573 52 M CA -2.044 53.336 55.300 0.133 0.000 0.609 52 M CB 0.653 33.317 32.600 0.106 0.000 1.421 52 M HN -0.229 nan 8.290 nan 0.000 0.476 53 P HA 0.367 nan 4.420 nan 0.000 0.271 53 P C 0.141 177.390 177.300 -0.085 0.000 1.218 53 P CA 0.051 63.103 63.100 -0.081 0.000 0.780 53 P CB 1.310 32.921 31.700 -0.148 0.000 0.901 54 G N 2.550 111.285 108.800 -0.109 0.000 2.446 54 G HA2 0.067 4.027 3.960 -0.001 0.000 0.200 54 G HA3 0.067 4.027 3.960 -0.001 0.000 0.200 54 G C -0.110 174.690 174.900 -0.166 0.000 1.707 54 G CA -0.293 44.749 45.100 -0.097 0.000 0.697 54 G HN 0.336 nan 8.290 nan 0.000 0.675 55 R N 1.689 122.103 120.500 -0.144 0.000 3.266 55 R HA 0.259 4.599 4.340 -0.001 0.000 0.224 55 R C 0.857 177.045 176.300 -0.187 0.000 1.525 55 R CA -0.515 55.494 56.100 -0.152 0.000 1.364 55 R CB 0.592 30.846 30.300 -0.077 0.000 1.276 55 R HN 0.128 nan 8.270 nan 0.000 0.660 56 L N 1.086 122.069 121.223 -0.400 0.000 2.123 56 L HA -0.275 4.065 4.340 -0.001 0.000 0.217 56 L C 1.403 178.094 176.870 -0.298 0.000 1.081 56 L CA 1.929 56.382 54.840 -0.646 0.000 0.772 56 L CB -0.574 40.593 42.059 -1.487 0.000 0.890 56 L HN 0.551 nan 8.230 nan 0.000 0.437 57 Y N -1.803 118.376 120.300 -0.201 0.000 2.490 57 Y HA 0.042 4.592 4.550 -0.001 0.000 0.281 57 Y C 0.911 176.837 175.900 0.043 0.000 1.174 57 Y CA -0.336 57.694 58.100 -0.116 0.000 1.295 57 Y CB -0.138 38.101 38.460 -0.368 0.000 1.062 57 Y HN 0.089 nan 8.280 nan 0.000 0.522 58 D N 0.532 121.035 120.400 0.171 0.000 2.494 58 D HA 0.120 4.759 4.640 -0.001 0.000 0.217 58 D C 0.833 177.256 176.300 0.204 0.000 1.153 58 D CA 0.144 54.240 54.000 0.161 0.000 0.954 58 D CB 0.107 40.951 40.800 0.074 0.000 1.034 58 D HN 0.221 nan 8.370 nan 0.000 0.518 59 L N 1.577 122.980 121.223 0.300 0.000 2.395 59 L HA -0.003 4.337 4.340 -0.001 0.000 0.218 59 L C 1.145 178.153 176.870 0.229 0.000 1.130 59 L CA 0.505 55.523 54.840 0.297 0.000 0.826 59 L CB 0.023 42.286 42.059 0.339 0.000 0.941 59 L HN 0.251 nan 8.230 nan 0.000 0.451 60 D N 0.782 121.292 120.400 0.183 0.000 2.347 60 D HA -0.010 4.629 4.640 -0.001 0.000 0.215 60 D C 1.874 178.239 176.300 0.109 0.000 0.976 60 D CA 0.819 54.907 54.000 0.146 0.000 0.884 60 D CB 0.486 41.357 40.800 0.119 0.000 0.915 60 D HN 0.267 nan 8.370 nan 0.000 0.526 61 A N 0.369 123.243 122.820 0.091 0.000 2.275 61 A HA 0.072 4.391 4.320 -0.001 0.000 0.212 61 A C 1.239 178.844 177.584 0.035 0.000 1.201 61 A CA -0.119 51.946 52.037 0.046 0.000 0.843 61 A CB 0.101 19.113 19.000 0.020 0.000 0.873 61 A HN 0.031 nan 8.150 nan 0.000 0.492 62 S N 0.124 115.873 115.700 0.083 0.000 2.560 62 S HA 0.126 4.595 4.470 -0.001 0.000 0.284 62 S C 1.203 175.788 174.600 -0.025 0.000 1.327 62 S CA -0.344 57.892 58.200 0.060 0.000 1.055 62 S CB 0.425 63.752 63.200 0.211 0.000 0.868 62 S HN 0.383 nan 8.310 nan 0.000 0.506 63 K N 3.318 123.614 120.400 -0.173 0.000 2.365 63 K HA -0.042 4.278 4.320 -0.001 0.000 0.199 63 K C 0.985 177.452 176.600 -0.222 0.000 1.045 63 K CA 1.070 57.251 56.287 -0.177 0.000 0.962 63 K CB -0.206 32.167 32.500 -0.212 0.000 0.759 63 K HN 0.732 nan 8.250 nan 0.000 0.469 64 Y N 0.152 120.353 120.300 -0.166 0.000 2.516 64 Y HA 0.054 4.604 4.550 -0.001 0.000 0.291 64 Y C 1.520 177.050 175.900 -0.616 0.000 1.131 64 Y CA 0.623 58.454 58.100 -0.449 0.000 1.281 64 Y CB 0.303 38.284 38.460 -0.797 0.000 1.013 64 Y HN 0.154 nan 8.280 nan 0.000 0.554 65 G N -0.174 108.548 108.800 -0.129 0.000 2.325 65 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.285 65 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.285 65 G C -1.251 173.846 174.900 0.329 0.000 1.303 65 G CA -0.547 44.630 45.100 0.129 0.000 0.970 65 G HN 0.328 nan 8.290 nan 0.000 0.490 66 N N -0.963 117.938 118.700 0.335 0.000 2.813 66 N HA 0.442 5.181 4.740 -0.001 0.000 0.320 66 N C 1.196 176.840 175.510 0.224 0.000 1.315 66 N CA -0.317 52.891 53.050 0.264 0.000 0.871 66 N CB 2.037 40.624 38.487 0.166 0.000 1.241 66 N HN 0.646 nan 8.380 nan 0.000 0.602 67 K N -0.300 120.196 120.400 0.161 0.000 2.032 67 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 67 K C 2.058 178.665 176.600 0.013 0.000 1.048 67 K CA 1.691 58.034 56.287 0.093 0.000 0.927 67 K CB -0.587 31.994 32.500 0.135 0.000 0.712 67 K HN 0.619 nan 8.250 nan 0.000 0.441 68 A N 1.162 124.005 122.820 0.038 0.000 1.873 68 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 68 A C 2.043 179.611 177.584 -0.027 0.000 1.193 68 A CA 1.909 53.949 52.037 0.005 0.000 0.629 68 A CB -0.709 18.308 19.000 0.028 0.000 0.826 68 A HN 0.515 nan 8.150 nan 0.000 0.447 69 Q N -0.970 118.843 119.800 0.022 0.000 2.167 69 Q HA -0.026 4.313 4.340 -0.001 0.000 0.202 69 Q C 2.124 178.034 176.000 -0.150 0.000 0.970 69 Q CA 1.073 56.891 55.803 0.026 0.000 0.855 69 Q CB -0.195 28.669 28.738 0.209 0.000 0.911 69 Q HN 0.705 nan 8.270 nan 0.000 0.438 70 L N 0.483 121.523 121.223 -0.304 0.000 2.023 70 L HA -0.178 4.162 4.340 -0.001 0.000 0.205 70 L C 1.986 178.594 176.870 -0.436 0.000 1.073 70 L CA 1.333 55.801 54.840 -0.620 0.000 0.745 70 L CB -0.090 41.640 42.059 -0.550 0.000 0.900 70 L HN 0.159 nan 8.230 nan 0.000 0.435 71 K N -0.750 119.464 120.400 -0.310 0.000 2.147 71 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 71 K C 2.122 178.576 176.600 -0.243 0.000 1.049 71 K CA 1.413 57.525 56.287 -0.292 0.000 0.936 71 K CB -0.075 32.300 32.500 -0.208 0.000 0.722 71 K HN 0.225 nan 8.250 nan 0.000 0.446 72 S N 1.786 117.376 115.700 -0.182 0.000 2.351 72 S HA -0.138 4.332 4.470 -0.001 0.000 0.220 72 S C 1.861 176.354 174.600 -0.179 0.000 1.035 72 S CA 0.980 59.093 58.200 -0.145 0.000 1.031 72 S CB -0.327 62.817 63.200 -0.093 0.000 0.928 72 S HN 0.256 nan 8.310 nan 0.000 0.433 73 L N 1.220 122.320 121.223 -0.206 0.000 2.013 73 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 73 L C 2.129 178.839 176.870 -0.267 0.000 1.073 73 L CA 1.674 56.388 54.840 -0.210 0.000 0.753 73 L CB -0.393 41.530 42.059 -0.226 0.000 0.890 73 L HN 0.358 nan 8.230 nan 0.000 0.432 74 I N -0.806 119.532 120.570 -0.388 0.000 2.394 74 I HA -0.187 3.983 4.170 -0.001 0.000 0.251 74 I C 2.527 178.314 176.117 -0.550 0.000 1.136 74 I CA 1.043 62.013 61.300 -0.550 0.000 1.425 74 I CB -0.822 36.739 38.000 -0.731 0.000 1.079 74 I HN 0.340 nan 8.210 nan 0.000 0.425 75 G N 0.812 109.403 108.800 -0.347 0.000 2.418 75 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 75 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 75 G C 1.889 176.712 174.900 -0.128 0.000 1.158 75 G CA 0.845 45.824 45.100 -0.200 0.000 0.771 75 G HN 0.477 nan 8.290 nan 0.000 0.545 76 A N 0.653 123.388 122.820 -0.141 0.000 1.877 76 A HA 0.072 4.392 4.320 -0.001 0.000 0.216 76 A C 2.456 179.992 177.584 -0.080 0.000 1.186 76 A CA 1.338 53.314 52.037 -0.101 0.000 0.620 76 A CB -0.470 18.464 19.000 -0.110 0.000 0.822 76 A HN 0.347 nan 8.150 nan 0.000 0.443 77 L N -1.509 119.650 121.223 -0.108 0.000 2.017 77 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 77 L C 2.589 179.475 176.870 0.027 0.000 1.073 77 L CA 1.798 56.602 54.840 -0.059 0.000 0.745 77 L CB -0.853 41.153 42.059 -0.088 0.000 0.894 77 L HN 0.557 nan 8.230 nan 0.000 0.432 78 H N -1.003 118.003 119.070 -0.107 0.000 2.423 78 H HA -0.095 4.461 4.556 -0.000 0.000 0.297 78 H C 2.251 177.525 175.328 -0.089 0.000 1.075 78 H CA 0.486 56.470 56.048 -0.106 0.000 1.342 78 H CB 0.012 29.705 29.762 -0.115 0.000 1.395 78 H HN 0.408 nan 8.280 nan 0.000 0.530 79 G N 0.834 109.658 108.800 0.039 0.000 2.448 79 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.219 79 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.219 79 G C 1.021 175.908 174.900 -0.022 0.000 1.127 79 G CA 0.375 45.471 45.100 -0.007 0.000 0.766 79 G HN 0.304 nan 8.290 nan 0.000 0.552 80 K N 0.081 120.468 120.400 -0.023 0.000 2.861 80 K HA 0.360 4.680 4.320 -0.001 0.000 0.210 80 K C 1.148 177.726 176.600 -0.037 0.000 1.112 80 K CA 0.124 56.391 56.287 -0.033 0.000 1.076 80 K CB 0.723 33.200 32.500 -0.038 0.000 0.853 80 K HN 0.217 nan 8.250 nan 0.000 0.463 81 G N 1.027 109.803 108.800 -0.040 0.000 2.189 81 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.267 81 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.267 81 G C 0.272 175.127 174.900 -0.075 0.000 0.975 81 G CA 0.582 45.645 45.100 -0.062 0.000 0.644 81 G HN 0.369 nan 8.290 nan 0.000 0.537 82 V N -2.499 117.389 119.914 -0.043 0.000 2.630 82 V HA 0.827 4.947 4.120 -0.001 0.000 0.305 82 V C 0.233 176.319 176.094 -0.013 0.000 1.046 82 V CA -1.470 60.788 62.300 -0.070 0.000 0.934 82 V CB 1.678 33.473 31.823 -0.047 0.000 1.003 82 V HN 0.238 nan 8.190 nan 0.000 0.451 83 K N 3.012 123.318 120.400 -0.157 0.000 2.144 83 K HA 0.749 5.069 4.320 -0.001 0.000 0.270 83 K C -0.146 176.473 176.600 0.032 0.000 1.005 83 K CA -0.133 56.098 56.287 -0.094 0.000 0.932 83 K CB 1.836 34.116 32.500 -0.366 0.000 1.021 83 K HN 1.044 nan 8.250 nan 0.000 0.462 84 A N 2.814 125.719 122.820 0.142 0.000 2.324 84 A HA 0.647 4.967 4.320 -0.001 0.000 0.330 84 A C -0.517 177.257 177.584 0.317 0.000 1.165 84 A CA -0.757 51.393 52.037 0.189 0.000 0.813 84 A CB 0.196 19.210 19.000 0.023 0.000 1.197 84 A HN 0.761 nan 8.150 nan 0.000 0.484 85 I N -0.931 119.860 120.570 0.368 0.000 2.730 85 I HA 0.878 5.048 4.170 -0.001 0.000 0.298 85 I C -0.188 176.073 176.117 0.240 0.000 1.089 85 I CA -0.779 60.690 61.300 0.281 0.000 1.041 85 I CB 2.172 40.290 38.000 0.197 0.000 1.235 85 I HN 0.728 nan 8.210 nan 0.000 0.423 86 A N 3.018 125.818 122.820 -0.032 0.000 2.325 86 A HA 0.577 4.896 4.320 -0.001 0.000 0.333 86 A C -0.881 176.662 177.584 -0.070 0.000 1.155 86 A CA -0.517 51.317 52.037 -0.338 0.000 0.814 86 A CB 0.824 19.239 19.000 -0.974 0.000 1.206 86 A HN 0.788 nan 8.150 nan 0.000 0.482 87 D N 2.305 122.693 120.400 -0.021 0.000 2.411 87 D HA 0.260 4.899 4.640 -0.001 0.000 0.225 87 D C -0.512 175.766 176.300 -0.037 0.000 1.156 87 D CA -0.023 54.037 54.000 0.100 0.000 0.874 87 D CB 0.288 41.238 40.800 0.250 0.000 1.034 87 D HN 0.229 nan 8.370 nan 0.000 0.502 88 I N 4.384 124.890 120.570 -0.107 0.000 2.312 88 I HA 0.113 4.283 4.170 -0.001 0.000 0.291 88 I C 0.210 176.364 176.117 0.061 0.000 1.031 88 I CA -0.593 60.640 61.300 -0.112 0.000 1.293 88 I CB 1.252 38.980 38.000 -0.454 0.000 1.403 88 I HN 0.061 nan 8.210 nan 0.000 0.484 89 V N 8.503 128.456 119.914 0.066 0.000 2.257 89 V HA 0.295 4.414 4.120 -0.001 0.000 0.269 89 V C 0.925 176.976 176.094 -0.072 0.000 1.040 89 V CA -0.190 62.126 62.300 0.026 0.000 0.813 89 V CB 1.074 32.886 31.823 -0.019 0.000 1.065 89 V HN 0.674 nan 8.190 nan 0.000 0.457 90 I N 0.930 121.497 120.570 -0.005 0.000 4.102 90 I HA 0.346 4.516 4.170 -0.001 0.000 0.325 90 I C 1.374 177.519 176.117 0.046 0.000 1.471 90 I CA 0.070 61.340 61.300 -0.050 0.000 1.133 90 I CB 0.233 38.182 38.000 -0.085 0.000 1.184 90 I HN 0.486 nan 8.210 nan 0.000 0.451 91 N N 2.017 120.797 118.700 0.133 0.000 2.270 91 N HA -0.113 4.627 4.740 -0.001 0.000 0.181 91 N C 0.649 176.322 175.510 0.272 0.000 1.016 91 N CA 1.247 54.522 53.050 0.376 0.000 0.870 91 N CB 0.067 38.944 38.487 0.649 0.000 0.979 91 N HN 0.699 nan 8.380 nan 0.000 0.431 92 H N -2.772 116.384 119.070 0.142 0.000 2.946 92 H HA 0.610 5.166 4.556 -0.001 0.000 0.365 92 H C -1.048 174.287 175.328 0.012 0.000 1.197 92 H CA -1.188 54.903 56.048 0.070 0.000 1.131 92 H CB 1.260 31.040 29.762 0.029 0.000 1.849 92 H HN -0.024 nan 8.280 nan 0.000 0.555 93 R N 0.606 121.219 120.500 0.189 0.000 2.680 93 R HA 0.329 4.669 4.340 -0.001 0.000 0.269 93 R C -1.245 175.221 176.300 0.276 0.000 1.026 93 R CA -0.457 55.725 56.100 0.137 0.000 0.889 93 R CB 2.445 32.737 30.300 -0.014 0.000 1.241 93 R HN 0.956 nan 8.270 nan 0.000 0.463 94 T N 0.048 114.713 114.554 0.184 0.000 2.929 94 T HA 0.777 5.127 4.350 -0.001 0.000 0.284 94 T C -0.046 174.663 174.700 0.016 0.000 1.014 94 T CA -0.794 61.345 62.100 0.064 0.000 1.051 94 T CB 1.828 70.678 68.868 -0.030 0.000 1.028 94 T HN 0.593 nan 8.240 nan 0.000 0.485 95 A N 0.867 123.518 122.820 -0.282 0.000 2.295 95 A HA 0.621 4.941 4.320 -0.001 0.000 0.318 95 A C 0.981 178.386 177.584 -0.298 0.000 1.134 95 A CA -0.687 51.008 52.037 -0.569 0.000 0.827 95 A CB 0.948 19.458 19.000 -0.815 0.000 1.136 95 A HN 1.010 nan 8.150 nan 0.000 0.493 96 E N 0.085 120.088 120.200 -0.327 0.000 2.190 96 E HA 0.029 4.379 4.350 -0.001 0.000 0.191 96 E C -0.053 176.312 176.600 -0.392 0.000 0.978 96 E CA 1.096 57.235 56.400 -0.435 0.000 0.839 96 E CB 0.117 29.428 29.700 -0.649 0.000 0.787 96 E HN 0.727 nan 8.360 nan 0.000 0.473 97 H N -0.494 118.644 119.070 0.113 0.000 2.895 97 H HA 0.384 4.939 4.556 -0.001 0.000 0.373 97 H C -0.746 174.567 175.328 -0.024 0.000 1.174 97 H CA -0.841 55.260 56.048 0.088 0.000 1.144 97 H CB 1.287 31.053 29.762 0.007 0.000 1.793 97 H HN -0.096 nan 8.280 nan 0.000 0.551 98 K N 2.008 122.346 120.400 -0.104 0.000 2.249 98 K HA 0.107 4.427 4.320 -0.001 0.000 0.280 98 K C 0.242 176.779 176.600 -0.106 0.000 1.033 98 K CA -0.637 55.467 56.287 -0.306 0.000 0.946 98 K CB 0.832 33.051 32.500 -0.468 0.000 1.005 98 K HN 0.580 nan 8.250 nan 0.000 0.469 99 D N 0.866 121.221 120.400 -0.075 0.000 2.387 99 D HA 0.095 4.735 4.640 -0.001 0.000 0.251 99 D C 0.094 176.358 176.300 -0.059 0.000 1.141 99 D CA -0.625 53.354 54.000 -0.034 0.000 0.987 99 D CB 0.759 41.561 40.800 0.003 0.000 1.116 99 D HN 0.495 nan 8.370 nan 0.000 0.491 100 G N -0.256 108.520 108.800 -0.040 0.000 2.365 100 G HA2 0.396 4.356 3.960 -0.001 0.000 0.293 100 G HA3 0.396 4.356 3.960 -0.001 0.000 0.293 100 G C 0.550 175.431 174.900 -0.032 0.000 1.128 100 G CA -0.465 44.610 45.100 -0.042 0.000 0.971 100 G HN 0.571 nan 8.290 nan 0.000 0.422 101 R N 0.938 121.412 120.500 -0.044 0.000 1.517 101 R HA -0.055 4.285 4.340 -0.001 0.000 0.031 101 R C 1.292 177.556 176.300 -0.061 0.000 0.808 101 R CA 0.571 56.648 56.100 -0.039 0.000 3.430 101 R CB -0.646 29.638 30.300 -0.027 0.000 0.724 101 R HN 1.490 nan 8.270 nan 0.000 0.578 102 G N 1.383 110.128 108.800 -0.092 0.000 2.144 102 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 102 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 102 G C -0.099 174.690 174.900 -0.184 0.000 0.988 102 G CA 0.223 45.240 45.100 -0.140 0.000 0.659 102 G HN 0.147 nan 8.290 nan 0.000 0.522 103 I N 0.530 121.020 120.570 -0.133 0.000 2.392 103 I HA 0.416 4.586 4.170 -0.001 0.000 0.295 103 I C 0.237 176.305 176.117 -0.082 0.000 0.985 103 I CA -1.294 59.962 61.300 -0.074 0.000 1.221 103 I CB 0.956 38.944 38.000 -0.019 0.000 1.366 103 I HN 0.059 nan 8.210 nan 0.000 0.467 104 Y N 5.811 126.134 120.300 0.038 0.000 2.601 104 Y HA 0.060 4.610 4.550 -0.001 0.000 0.350 104 Y C 0.932 176.818 175.900 -0.023 0.000 1.230 104 Y CA -0.173 57.929 58.100 0.003 0.000 1.733 104 Y CB 0.015 38.492 38.460 0.028 0.000 1.497 104 Y HN 0.647 nan 8.280 nan 0.000 0.472 105 C N 0.594 119.906 119.300 0.019 0.000 3.359 105 C HA 0.562 5.021 4.460 -0.001 0.000 0.258 105 C C -0.014 174.831 174.990 -0.242 0.000 1.840 105 C CA -0.965 57.995 59.018 -0.097 0.000 1.746 105 C CB -1.706 26.111 27.740 0.129 0.000 3.306 105 C HN 0.517 nan 8.230 nan 0.000 0.485 106 I N 1.884 122.301 120.570 -0.255 0.000 2.382 106 I HA 0.530 4.699 4.170 -0.001 0.000 0.286 106 I C -0.591 175.429 176.117 -0.163 0.000 1.002 106 I CA -0.313 60.942 61.300 -0.074 0.000 1.135 106 I CB 1.219 39.290 38.000 0.118 0.000 1.288 106 I HN 0.071 nan 8.210 nan 0.000 0.448 107 F N 3.939 123.932 119.950 0.072 0.000 2.380 107 F HA 0.510 5.036 4.527 -0.001 0.000 0.319 107 F C 0.450 176.197 175.800 -0.089 0.000 1.113 107 F CA -0.500 57.461 58.000 -0.066 0.000 1.056 107 F CB 0.823 39.733 39.000 -0.150 0.000 1.289 107 F HN 0.320 nan 8.300 nan 0.000 0.515 108 E N -0.466 119.742 120.200 0.014 0.000 2.302 108 E HA 0.336 4.686 4.350 -0.001 0.000 0.263 108 E C 0.459 176.982 176.600 -0.129 0.000 0.897 108 E CA -0.384 55.992 56.400 -0.041 0.000 0.809 108 E CB 1.238 30.915 29.700 -0.038 0.000 1.270 108 E HN 0.594 nan 8.360 nan 0.000 0.410 109 G N 2.600 111.297 108.800 -0.172 0.000 2.535 109 G HA2 0.166 4.126 3.960 -0.001 0.000 0.218 109 G HA3 0.166 4.126 3.960 -0.001 0.000 0.218 109 G C 1.061 175.931 174.900 -0.050 0.000 1.122 109 G CA 0.534 45.529 45.100 -0.175 0.000 0.769 109 G HN 1.269 nan 8.290 nan 0.000 0.549 110 G N -1.342 107.434 108.800 -0.041 0.000 2.213 110 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.226 110 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.226 110 G C 0.508 175.388 174.900 -0.033 0.000 0.992 110 G CA 0.847 45.941 45.100 -0.011 0.000 0.632 110 G HN 1.392 nan 8.290 nan 0.000 0.511 111 T N -1.979 112.526 114.554 -0.081 0.000 2.950 111 T HA 0.706 5.055 4.350 -0.001 0.000 0.288 111 T C -1.327 173.326 174.700 -0.079 0.000 1.035 111 T CA -1.029 60.998 62.100 -0.122 0.000 1.028 111 T CB 2.734 71.443 68.868 -0.264 0.000 1.109 111 T HN -0.106 nan 8.240 nan 0.000 0.514 112 P HA -0.007 nan 4.420 nan 0.000 0.218 112 P C 0.259 177.536 177.300 -0.039 0.000 1.149 112 P CA 1.021 64.098 63.100 -0.039 0.000 0.817 112 P CB -0.176 31.504 31.700 -0.033 0.000 0.785 113 D N -0.862 119.501 120.400 -0.062 0.000 2.398 113 D HA 0.216 4.856 4.640 -0.001 0.000 0.264 113 D C 1.056 177.332 176.300 -0.040 0.000 1.263 113 D CA -0.306 53.664 54.000 -0.051 0.000 1.037 113 D CB -0.217 40.541 40.800 -0.070 0.000 1.101 113 D HN -0.063 nan 8.370 nan 0.000 0.551 114 A N -1.307 121.502 122.820 -0.020 0.000 2.238 114 A HA 0.069 4.389 4.320 -0.001 0.000 0.210 114 A C 0.779 178.366 177.584 0.005 0.000 1.179 114 A CA -0.167 51.874 52.037 0.007 0.000 0.827 114 A CB -0.518 18.504 19.000 0.037 0.000 0.856 114 A HN 0.389 nan 8.150 nan 0.000 0.488 115 R N -0.331 120.159 120.500 -0.016 0.000 2.473 115 R HA 0.210 4.550 4.340 -0.001 0.000 0.315 115 R C -0.083 176.189 176.300 -0.047 0.000 0.972 115 R CA -0.011 56.102 56.100 0.021 0.000 1.047 115 R CB 0.046 30.351 30.300 0.009 0.000 0.932 115 R HN 0.226 nan 8.270 nan 0.000 0.411 116 L N 1.814 122.950 121.223 -0.146 0.000 5.044 116 L HA -0.223 4.117 4.340 -0.001 0.000 0.412 116 L C -0.531 175.864 176.870 -0.791 0.000 0.971 116 L CA 1.294 55.727 54.840 -0.678 0.000 1.411 116 L CB -1.314 40.366 42.059 -0.632 0.000 1.884 116 L HN 0.692 nan 8.230 nan 0.000 0.631 117 D N 0.688 120.920 120.400 -0.279 0.000 2.671 117 D HA 0.119 4.758 4.640 -0.001 0.000 0.228 117 D C 0.517 176.878 176.300 0.103 0.000 1.102 117 D CA 0.100 54.052 54.000 -0.081 0.000 1.044 117 D CB -0.145 40.669 40.800 0.022 0.000 1.113 117 D HN 0.237 nan 8.370 nan 0.000 0.480 118 W N 0.660 122.036 121.300 0.128 0.000 2.089 118 W HA 0.609 5.269 4.660 -0.001 0.000 0.362 118 W C 1.025 177.757 176.519 0.356 0.000 1.362 118 W CA -1.116 56.314 57.345 0.142 0.000 1.460 118 W CB -0.033 29.402 29.460 -0.041 0.000 1.204 118 W HN 0.053 nan 8.180 nan 0.000 0.657 119 G N -0.250 108.884 108.800 0.557 0.000 3.176 119 G HA2 0.446 4.405 3.960 -0.001 0.000 0.272 119 G HA3 0.446 4.405 3.960 -0.001 0.000 0.272 119 G C -2.055 173.100 174.900 0.426 0.000 1.349 119 G CA -0.969 44.400 45.100 0.447 0.000 0.953 119 G HN 0.081 nan 8.290 nan 0.000 0.559 120 P HA -0.209 nan 4.420 nan 0.000 0.220 120 P C 1.103 178.543 177.300 0.234 0.000 1.144 120 P CA 1.299 64.564 63.100 0.275 0.000 0.800 120 P CB 0.097 31.916 31.700 0.198 0.000 0.772 121 H N 0.083 119.222 119.070 0.116 0.000 2.421 121 H HA -0.015 4.540 4.556 -0.001 0.000 0.298 121 H C 1.611 176.939 175.328 -0.001 0.000 1.087 121 H CA 1.636 57.715 56.048 0.052 0.000 1.330 121 H CB -0.648 29.137 29.762 0.037 0.000 1.388 121 H HN -0.020 nan 8.280 nan 0.000 0.526 122 M N -0.034 119.532 119.600 -0.057 0.000 2.618 122 M HA 0.170 4.649 4.480 -0.001 0.000 0.240 122 M C -0.156 176.022 176.300 -0.203 0.000 1.123 122 M CA 0.369 55.493 55.300 -0.294 0.000 1.060 122 M CB 0.301 32.618 32.600 -0.472 0.000 1.535 122 M HN 0.087 nan 8.290 nan 0.000 0.507 123 I N -0.675 119.886 120.570 -0.015 0.000 2.440 123 I HA 0.114 4.283 4.170 -0.001 0.000 0.294 123 I C 0.001 176.120 176.117 0.004 0.000 0.995 123 I CA -0.942 60.386 61.300 0.047 0.000 1.306 123 I CB 1.185 39.308 38.000 0.205 0.000 1.407 123 I HN -0.019 nan 8.210 nan 0.000 0.501 124 C N 6.028 125.335 119.300 0.012 0.000 2.517 124 C HA -0.051 4.408 4.460 -0.001 0.000 0.403 124 C C 2.280 177.296 174.990 0.045 0.000 1.467 124 C CA 0.038 59.066 59.018 0.018 0.000 1.542 124 C CB -1.021 26.755 27.740 0.059 0.000 2.482 124 C HN 0.933 nan 8.230 nan 0.000 0.610 125 R N 1.944 122.457 120.500 0.021 0.000 2.311 125 R HA -0.245 4.095 4.340 -0.001 0.000 0.255 125 R C 1.047 177.380 176.300 0.055 0.000 1.101 125 R CA 2.517 58.637 56.100 0.035 0.000 0.948 125 R CB -0.108 30.207 30.300 0.025 0.000 0.943 125 R HN 0.781 nan 8.270 nan 0.000 0.448 126 D N -0.375 120.061 120.400 0.061 0.000 2.342 126 D HA -0.006 4.634 4.640 -0.001 0.000 0.221 126 D C -0.386 175.967 176.300 0.090 0.000 1.101 126 D CA 0.156 54.195 54.000 0.065 0.000 0.837 126 D CB 0.146 40.979 40.800 0.055 0.000 0.938 126 D HN 0.178 nan 8.370 nan 0.000 0.508 127 D N 1.403 121.877 120.400 0.123 0.000 2.558 127 D HA 0.065 4.704 4.640 -0.001 0.000 0.221 127 D C 0.066 176.484 176.300 0.196 0.000 1.143 127 D CA -0.248 53.857 54.000 0.175 0.000 1.010 127 D CB -0.126 40.805 40.800 0.218 0.000 1.068 127 D HN -0.119 nan 8.370 nan 0.000 0.511 128 R N 1.774 122.340 120.500 0.110 0.000 2.594 128 R HA 0.195 4.535 4.340 -0.001 0.000 0.272 128 R C -1.139 175.145 176.300 -0.026 0.000 1.074 128 R CA -0.967 55.160 56.100 0.044 0.000 1.105 128 R CB 0.746 31.056 30.300 0.017 0.000 1.008 128 R HN 0.292 nan 8.270 nan 0.000 0.472 129 P HA -0.024 nan 4.420 nan 0.000 0.255 129 P C 0.021 177.224 177.300 -0.162 0.000 1.248 129 P CA 0.751 63.723 63.100 -0.213 0.000 0.807 129 P CB 0.352 31.885 31.700 -0.279 0.000 1.150 130 Y N 1.384 121.727 120.300 0.071 0.000 2.206 130 Y HA 0.184 4.733 4.550 -0.001 0.000 0.292 130 Y C 1.859 177.816 175.900 0.095 0.000 1.123 130 Y CA 0.357 58.510 58.100 0.089 0.000 1.142 130 Y CB -1.243 37.291 38.460 0.124 0.000 1.006 130 Y HN -0.098 nan 8.280 nan 0.000 0.518 131 A N 1.357 124.339 122.820 0.269 0.000 2.477 131 A HA 0.101 4.420 4.320 -0.001 0.000 0.246 131 A C 0.303 177.965 177.584 0.129 0.000 1.078 131 A CA 0.084 52.234 52.037 0.188 0.000 0.770 131 A CB -0.158 18.933 19.000 0.152 0.000 1.011 131 A HN 0.462 nan 8.150 nan 0.000 0.494 132 D N 1.347 121.821 120.400 0.122 0.000 2.561 132 D HA 0.277 4.916 4.640 -0.001 0.000 0.232 132 D C 1.088 177.437 176.300 0.082 0.000 1.198 132 D CA 0.472 54.529 54.000 0.095 0.000 0.826 132 D CB -0.536 40.326 40.800 0.104 0.000 0.992 132 D HN 1.161 nan 8.370 nan 0.000 0.490 133 G N 0.922 109.766 108.800 0.074 0.000 2.322 133 G HA2 -0.432 3.528 3.960 -0.001 0.000 0.264 133 G HA3 -0.432 3.528 3.960 -0.001 0.000 0.264 133 G C 1.245 176.187 174.900 0.069 0.000 0.992 133 G CA 1.258 46.394 45.100 0.061 0.000 0.624 133 G HN 0.660 nan 8.290 nan 0.000 0.543 134 T N -0.959 113.657 114.554 0.105 0.000 3.129 134 T HA 0.509 4.858 4.350 -0.001 0.000 0.251 134 T C 1.411 176.163 174.700 0.087 0.000 1.117 134 T CA 1.176 63.365 62.100 0.149 0.000 1.034 134 T CB 0.483 69.516 68.868 0.274 0.000 0.968 134 T HN 1.302 nan 8.240 nan 0.000 0.526 135 G N 0.970 109.756 108.800 -0.022 0.000 2.537 135 G HA2 0.450 4.410 3.960 -0.001 0.000 0.297 135 G HA3 0.450 4.410 3.960 -0.001 0.000 0.297 135 G C -0.303 174.544 174.900 -0.088 0.000 1.310 135 G CA -0.939 44.055 45.100 -0.176 0.000 1.027 135 G HN 0.305 nan 8.290 nan 0.000 0.505 136 N N 1.153 119.786 118.700 -0.112 0.000 2.482 136 N HA 0.185 4.924 4.740 -0.001 0.000 0.260 136 N C -2.201 173.293 175.510 -0.026 0.000 1.236 136 N CA -0.598 52.418 53.050 -0.056 0.000 0.938 136 N CB 1.186 39.636 38.487 -0.062 0.000 1.128 136 N HN 0.275 nan 8.380 nan 0.000 0.448 137 P HA -0.024 nan 4.420 nan 0.000 0.272 137 P C -0.452 176.867 177.300 0.032 0.000 1.240 137 P CA -0.157 62.956 63.100 0.021 0.000 0.791 137 P CB 0.730 32.444 31.700 0.024 0.000 0.978 138 D N 0.674 121.108 120.400 0.057 0.000 2.425 138 D HA 0.004 4.644 4.640 -0.001 0.000 0.247 138 D C 1.175 177.524 176.300 0.082 0.000 1.147 138 D CA 0.374 54.426 54.000 0.086 0.000 0.879 138 D CB 0.673 41.543 40.800 0.117 0.000 1.179 138 D HN 0.300 nan 8.370 nan 0.000 0.456 139 T N 0.651 115.267 114.554 0.103 0.000 3.163 139 T HA 0.283 4.633 4.350 -0.001 0.000 0.260 139 T C 0.912 175.659 174.700 0.078 0.000 1.156 139 T CA 0.259 62.412 62.100 0.088 0.000 1.072 139 T CB 0.186 69.121 68.868 0.111 0.000 0.937 139 T HN 0.440 nan 8.240 nan 0.000 0.528 140 G N 0.037 108.887 108.800 0.084 0.000 2.500 140 G HA2 0.586 4.545 3.960 -0.001 0.000 0.299 140 G HA3 0.586 4.545 3.960 -0.001 0.000 0.299 140 G C -0.984 173.949 174.900 0.055 0.000 1.242 140 G CA -0.513 44.606 45.100 0.031 0.000 0.859 140 G HN 0.441 nan 8.290 nan 0.000 0.481 141 A N -0.729 122.091 122.820 0.001 0.000 2.366 141 A HA 0.584 4.904 4.320 -0.001 0.000 0.250 141 A C -0.222 177.543 177.584 0.303 0.000 1.099 141 A CA 0.643 52.747 52.037 0.113 0.000 0.794 141 A CB 0.452 19.490 19.000 0.063 0.000 1.056 141 A HN 0.696 nan 8.150 nan 0.000 0.499 142 D N -1.592 119.015 120.400 0.345 0.000 2.269 142 D HA 0.552 5.192 4.640 -0.001 0.000 0.244 142 D C -1.410 175.138 176.300 0.414 0.000 0.992 142 D CA -0.170 54.041 54.000 0.353 0.000 0.894 142 D CB 0.917 41.839 40.800 0.203 0.000 1.248 142 D HN 0.265 nan 8.370 nan 0.000 0.468 143 F N 2.584 122.629 119.950 0.160 0.000 2.449 143 F HA 0.516 5.042 4.527 -0.001 0.000 0.342 143 F C 1.072 176.841 175.800 -0.052 0.000 1.127 143 F CA -0.520 57.436 58.000 -0.073 0.000 0.975 143 F CB 1.403 40.295 39.000 -0.180 0.000 1.146 143 F HN 0.481 nan 8.300 nan 0.000 0.444 144 G N 3.925 112.429 108.800 -0.493 0.000 2.739 144 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.216 144 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.216 144 G C 1.626 176.395 174.900 -0.218 0.000 1.298 144 G CA 0.991 45.910 45.100 -0.303 0.000 0.804 144 G HN 0.946 nan 8.290 nan 0.000 0.623 145 A N 0.103 122.669 122.820 -0.424 0.000 2.104 145 A HA 0.324 4.644 4.320 -0.001 0.000 0.223 145 A C 1.459 179.072 177.584 0.049 0.000 1.164 145 A CA 2.294 54.230 52.037 -0.168 0.000 0.659 145 A CB -0.515 18.349 19.000 -0.227 0.000 0.808 145 A HN 1.462 nan 8.150 nan 0.000 0.465 146 A N -1.979 120.905 122.820 0.106 0.000 2.532 146 A HA 0.690 5.010 4.320 -0.001 0.000 0.290 146 A C -3.059 174.398 177.584 -0.212 0.000 1.143 146 A CA -2.060 49.952 52.037 -0.042 0.000 0.728 146 A CB 0.533 19.584 19.000 0.085 0.000 1.317 146 A HN -0.008 nan 8.150 nan 0.000 0.414 147 P HA 0.177 nan 4.420 nan 0.000 0.264 147 P C -1.037 176.327 177.300 0.106 0.000 1.183 147 P CA 0.770 63.742 63.100 -0.213 0.000 0.763 147 P CB 0.285 31.991 31.700 0.010 0.000 0.807 148 D N 2.282 122.773 120.400 0.151 0.000 2.163 148 D HA 0.318 4.957 4.640 -0.001 0.000 0.248 148 D C -0.036 176.310 176.300 0.078 0.000 1.035 148 D CA -0.305 53.809 54.000 0.189 0.000 0.872 148 D CB 0.612 41.548 40.800 0.226 0.000 1.183 148 D HN 0.109 nan 8.370 nan 0.000 0.445 149 I N 1.935 122.504 120.570 -0.002 0.000 2.428 149 I HA 0.094 4.264 4.170 -0.001 0.000 0.289 149 I C 0.270 176.169 176.117 -0.363 0.000 1.019 149 I CA -0.545 60.593 61.300 -0.269 0.000 1.351 149 I CB 0.953 38.726 38.000 -0.377 0.000 1.412 149 I HN 0.393 nan 8.210 nan 0.000 0.513 150 D N 5.686 125.845 120.400 -0.402 0.000 2.422 150 D HA 0.035 4.675 4.640 -0.001 0.000 0.227 150 D C 0.815 176.880 176.300 -0.392 0.000 1.190 150 D CA 0.042 53.867 54.000 -0.291 0.000 0.905 150 D CB 0.231 40.874 40.800 -0.263 0.000 1.034 150 D HN 0.330 nan 8.370 nan 0.000 0.507 151 H N 3.407 122.414 119.070 -0.105 0.000 2.543 151 H HA 0.029 4.585 4.556 -0.001 0.000 0.269 151 H C 0.901 176.165 175.328 -0.108 0.000 1.005 151 H CA 0.015 56.003 56.048 -0.099 0.000 1.146 151 H CB 0.692 30.421 29.762 -0.055 0.000 1.353 151 H HN 0.378 nan 8.280 nan 0.000 0.595 152 L N 0.402 121.598 121.223 -0.045 0.000 2.509 152 L HA 0.014 4.354 4.340 -0.001 0.000 0.222 152 L C 1.153 177.967 176.870 -0.094 0.000 1.123 152 L CA 0.297 55.103 54.840 -0.057 0.000 0.856 152 L CB -0.576 41.455 42.059 -0.047 0.000 0.985 152 L HN 0.205 nan 8.230 nan 0.000 0.456 153 N N 0.513 119.116 118.700 -0.161 0.000 2.492 153 N HA -0.030 4.709 4.740 -0.001 0.000 0.262 153 N C 1.055 176.487 175.510 -0.130 0.000 1.202 153 N CA 0.246 53.186 53.050 -0.183 0.000 0.926 153 N CB 1.105 39.400 38.487 -0.319 0.000 1.078 153 N HN 0.143 nan 8.380 nan 0.000 0.454 154 L N 3.166 124.343 121.223 -0.077 0.000 2.179 154 L HA 0.015 4.355 4.340 -0.001 0.000 0.208 154 L C 2.561 179.414 176.870 -0.028 0.000 1.096 154 L CA 0.599 55.418 54.840 -0.036 0.000 0.779 154 L CB -0.243 41.810 42.059 -0.010 0.000 0.922 154 L HN 0.604 nan 8.230 nan 0.000 0.443 155 R N 0.010 120.476 120.500 -0.056 0.000 2.092 155 R HA -0.115 4.224 4.340 -0.001 0.000 0.231 155 R C 2.225 178.492 176.300 -0.055 0.000 1.119 155 R CA 1.065 57.153 56.100 -0.020 0.000 0.970 155 R CB -0.070 30.223 30.300 -0.012 0.000 0.864 155 R HN 0.131 nan 8.270 nan 0.000 0.440 156 V N 1.302 121.039 119.914 -0.295 0.000 2.295 156 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 156 V C 2.329 178.409 176.094 -0.023 0.000 1.049 156 V CA 1.920 63.951 62.300 -0.449 0.000 1.024 156 V CB -0.440 30.916 31.823 -0.777 0.000 0.648 156 V HN 0.457 nan 8.190 nan 0.000 0.447 157 Q N -0.712 119.114 119.800 0.043 0.000 2.096 157 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 157 Q C 2.393 178.531 176.000 0.230 0.000 0.982 157 Q CA 1.390 57.324 55.803 0.219 0.000 0.850 157 Q CB -0.126 28.675 28.738 0.104 0.000 0.901 157 Q HN 0.487 nan 8.270 nan 0.000 0.422 158 K N 0.823 121.314 120.400 0.152 0.000 2.007 158 K HA -0.084 4.235 4.320 -0.001 0.000 0.206 158 K C 1.803 178.521 176.600 0.197 0.000 1.047 158 K CA 1.174 57.558 56.287 0.161 0.000 0.937 158 K CB -0.191 32.383 32.500 0.123 0.000 0.718 158 K HN 0.317 nan 8.250 nan 0.000 0.438 159 E N 0.592 120.926 120.200 0.223 0.000 2.274 159 E HA -0.110 4.240 4.350 -0.001 0.000 0.194 159 E C 1.799 178.554 176.600 0.257 0.000 0.996 159 E CA 0.318 56.875 56.400 0.261 0.000 0.840 159 E CB 0.005 29.903 29.700 0.330 0.000 0.772 159 E HN -0.019 nan 8.360 nan 0.000 0.491 160 L N 0.160 121.528 121.223 0.241 0.000 2.127 160 L HA -0.085 4.255 4.340 -0.001 0.000 0.203 160 L C 2.180 179.125 176.870 0.125 0.000 1.080 160 L CA 1.040 55.972 54.840 0.154 0.000 0.768 160 L CB -0.204 41.870 42.059 0.025 0.000 0.924 160 L HN -0.046 nan 8.230 nan 0.000 0.444 161 V N -0.490 119.527 119.914 0.172 0.000 2.490 161 V HA -0.277 3.843 4.120 -0.001 0.000 0.250 161 V C 2.409 178.625 176.094 0.203 0.000 1.061 161 V CA 1.535 63.954 62.300 0.198 0.000 1.064 161 V CB -0.536 31.445 31.823 0.263 0.000 0.670 161 V HN 0.478 nan 8.190 nan 0.000 0.461 162 E N -1.087 119.252 120.200 0.232 0.000 2.031 162 E HA -0.292 4.058 4.350 -0.001 0.000 0.193 162 E C 1.958 178.758 176.600 0.332 0.000 0.994 162 E CA 1.813 58.375 56.400 0.271 0.000 0.800 162 E CB -0.262 29.610 29.700 0.287 0.000 0.752 162 E HN 0.765 nan 8.360 nan 0.000 0.447 163 W N 1.515 122.857 121.300 0.069 0.000 2.338 163 W HA -0.226 4.433 4.660 -0.000 0.000 0.304 163 W C 1.800 178.388 176.519 0.114 0.000 1.212 163 W CA 0.985 58.285 57.345 -0.076 0.000 1.264 163 W CB -0.377 28.819 29.460 -0.440 0.000 1.142 163 W HN 0.017 nan 8.180 nan 0.000 0.512 164 L N 1.437 122.579 121.223 -0.135 0.000 1.970 164 L HA -0.289 4.051 4.340 -0.001 0.000 0.212 164 L C 2.249 179.161 176.870 0.069 0.000 1.071 164 L CA 2.068 56.710 54.840 -0.330 0.000 0.751 164 L CB -1.907 39.993 42.059 -0.266 0.000 0.889 164 L HN 0.102 nan 8.230 nan 0.000 0.432 165 N N -1.548 117.272 118.700 0.200 0.000 2.223 165 N HA -0.251 4.488 4.740 -0.001 0.000 0.185 165 N C 1.720 177.387 175.510 0.261 0.000 1.016 165 N CA 1.280 54.479 53.050 0.248 0.000 0.863 165 N CB -0.416 38.208 38.487 0.228 0.000 0.983 165 N HN 0.523 nan 8.380 nan 0.000 0.429 166 W N 2.252 123.606 121.300 0.091 0.000 2.355 166 W HA -0.034 4.626 4.660 -0.001 0.000 0.309 166 W C 1.922 178.483 176.519 0.070 0.000 1.206 166 W CA 0.925 58.340 57.345 0.117 0.000 1.284 166 W CB -0.520 29.090 29.460 0.250 0.000 1.145 166 W HN -0.063 nan 8.180 nan 0.000 0.502 167 L N 0.879 122.068 121.223 -0.057 0.000 2.042 167 L HA -0.272 4.068 4.340 -0.001 0.000 0.210 167 L C 2.596 179.481 176.870 0.025 0.000 1.076 167 L CA 1.774 56.499 54.840 -0.191 0.000 0.749 167 L CB -0.960 41.027 42.059 -0.121 0.000 0.893 167 L HN -0.000 nan 8.230 nan 0.000 0.432 168 K N -0.020 120.473 120.400 0.156 0.000 2.031 168 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 168 K C 2.225 178.820 176.600 -0.010 0.000 1.049 168 K CA 1.289 57.635 56.287 0.098 0.000 0.939 168 K CB -0.215 32.344 32.500 0.099 0.000 0.717 168 K HN 0.269 nan 8.250 nan 0.000 0.438 169 A N 2.155 124.967 122.820 -0.013 0.000 1.821 169 A HA -0.209 4.110 4.320 -0.001 0.000 0.215 169 A C 2.088 179.594 177.584 -0.130 0.000 1.214 169 A CA 1.908 53.924 52.037 -0.035 0.000 0.608 169 A CB -0.786 18.240 19.000 0.043 0.000 0.862 169 A HN 0.272 nan 8.150 nan 0.000 0.448 170 D N -0.324 119.918 120.400 -0.264 0.000 2.084 170 D HA -0.120 4.520 4.640 -0.001 0.000 0.196 170 D C 1.851 177.925 176.300 -0.377 0.000 0.985 170 D CA 1.543 55.355 54.000 -0.313 0.000 0.826 170 D CB -0.147 40.383 40.800 -0.450 0.000 0.978 170 D HN 0.251 nan 8.370 nan 0.000 0.456 171 I N -0.416 119.826 120.570 -0.546 0.000 2.480 171 I HA 0.131 4.301 4.170 -0.001 0.000 0.251 171 I C 1.967 177.825 176.117 -0.431 0.000 1.124 171 I CA 1.344 62.354 61.300 -0.482 0.000 1.444 171 I CB -1.194 36.498 38.000 -0.514 0.000 1.098 171 I HN 0.342 nan 8.210 nan 0.000 0.428 172 G N 0.560 109.184 108.800 -0.294 0.000 2.143 172 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.175 172 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.175 172 G C 0.039 174.843 174.900 -0.159 0.000 1.004 172 G CA -0.580 44.403 45.100 -0.194 0.000 0.671 172 G HN 0.118 nan 8.290 nan 0.000 0.512 173 F N 1.289 121.185 119.950 -0.090 0.000 2.459 173 F HA 0.373 4.900 4.527 -0.001 0.000 0.346 173 F C 1.487 177.198 175.800 -0.150 0.000 1.128 173 F CA 0.232 58.186 58.000 -0.077 0.000 1.268 173 F CB 0.720 39.722 39.000 0.004 0.000 1.161 173 F HN 0.027 nan 8.300 nan 0.000 0.583 174 D N 0.706 121.147 120.400 0.069 0.000 2.379 174 D HA 0.191 4.831 4.640 -0.001 0.000 0.218 174 D C 0.898 177.005 176.300 -0.322 0.000 1.006 174 D CA 0.645 54.590 54.000 -0.093 0.000 0.893 174 D CB 0.722 41.518 40.800 -0.006 0.000 1.019 174 D HN 0.628 nan 8.370 nan 0.000 0.503 175 G N -0.420 108.145 108.800 -0.391 0.000 2.663 175 G HA2 0.486 4.446 3.960 -0.001 0.000 0.299 175 G HA3 0.486 4.446 3.960 -0.001 0.000 0.299 175 G C -1.975 172.638 174.900 -0.479 0.000 1.372 175 G CA -0.889 43.857 45.100 -0.591 0.000 0.781 175 G HN 0.035 nan 8.290 nan 0.000 0.491 176 W N -0.615 120.666 121.300 -0.032 0.000 2.864 176 W HA 0.757 5.417 4.660 -0.000 0.000 0.343 176 W C 0.185 176.516 176.519 -0.314 0.000 1.109 176 W CA -1.120 56.036 57.345 -0.316 0.000 1.192 176 W CB 2.288 31.357 29.460 -0.652 0.000 1.426 176 W HN 0.380 nan 8.180 nan 0.000 0.529 177 R N 2.073 122.480 120.500 -0.156 0.000 2.409 177 R HA 0.379 4.718 4.340 -0.001 0.000 0.313 177 R C -1.752 174.425 176.300 -0.205 0.000 0.953 177 R CA -0.718 55.261 56.100 -0.201 0.000 0.849 177 R CB 0.629 30.689 30.300 -0.400 0.000 1.171 177 R HN 0.489 nan 8.270 nan 0.000 0.458 178 F N 3.217 123.237 119.950 0.116 0.000 2.368 178 F HA 0.141 4.667 4.527 -0.001 0.000 0.362 178 F C 0.625 176.535 175.800 0.184 0.000 1.137 178 F CA -0.505 57.598 58.000 0.171 0.000 1.161 178 F CB 0.797 39.919 39.000 0.204 0.000 1.265 178 F HN 0.529 nan 8.300 nan 0.000 0.530 179 D N 2.894 123.516 120.400 0.371 0.000 2.424 179 D HA 0.016 4.656 4.640 -0.001 0.000 0.244 179 D C 0.288 176.847 176.300 0.431 0.000 1.134 179 D CA 0.212 54.459 54.000 0.411 0.000 0.881 179 D CB 0.250 41.335 40.800 0.476 0.000 1.191 179 D HN 0.411 nan 8.370 nan 0.000 0.445 180 F N 2.628 122.684 119.950 0.176 0.000 2.891 180 F HA -0.310 4.217 4.527 -0.001 0.000 0.272 180 F C 0.893 176.673 175.800 -0.033 0.000 1.004 180 F CA 0.501 58.559 58.000 0.097 0.000 0.938 180 F CB -1.327 37.764 39.000 0.151 0.000 0.939 180 F HN 0.503 nan 8.300 nan 0.000 0.833 181 A N 1.135 123.835 122.820 -0.199 0.000 2.216 181 A HA -0.119 4.200 4.320 -0.001 0.000 0.214 181 A C 2.135 179.271 177.584 -0.746 0.000 1.160 181 A CA 1.335 53.031 52.037 -0.568 0.000 0.725 181 A CB -0.319 18.406 19.000 -0.460 0.000 0.784 181 A HN 0.626 nan 8.150 nan 0.000 0.472 182 K N -0.555 119.405 120.400 -0.734 0.000 2.365 182 K HA -0.050 4.270 4.320 -0.001 0.000 0.199 182 K C 1.871 177.976 176.600 -0.824 0.000 1.045 182 K CA 0.686 56.554 56.287 -0.698 0.000 0.962 182 K CB -0.189 31.918 32.500 -0.654 0.000 0.759 182 K HN 0.473 nan 8.250 nan 0.000 0.469 183 G N 1.127 109.262 108.800 -1.109 0.000 2.509 183 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.218 183 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.218 183 G C 0.343 175.250 174.900 0.013 0.000 1.124 183 G CA 0.823 45.663 45.100 -0.433 0.000 0.776 183 G HN 0.342 nan 8.290 nan 0.000 0.547 184 Y N -1.608 118.654 120.300 -0.063 0.000 2.670 184 Y HA 0.662 5.212 4.550 -0.001 0.000 0.334 184 Y C -0.058 175.837 175.900 -0.009 0.000 1.185 184 Y CA -1.689 56.416 58.100 0.008 0.000 1.053 184 Y CB 0.456 38.920 38.460 0.006 0.000 1.298 184 Y HN 0.018 nan 8.280 nan 0.000 0.459 185 S N 0.281 116.056 115.700 0.125 0.000 2.603 185 S HA 0.540 5.010 4.470 -0.001 0.000 0.268 185 S C 1.117 175.731 174.600 0.025 0.000 1.317 185 S CA -0.281 57.944 58.200 0.041 0.000 1.012 185 S CB 1.384 64.597 63.200 0.020 0.000 0.926 185 S HN 1.312 nan 8.310 nan 0.000 0.539 186 A N 0.957 123.743 122.820 -0.056 0.000 2.024 186 A HA -0.108 4.212 4.320 -0.001 0.000 0.220 186 A C 1.730 179.142 177.584 -0.286 0.000 1.164 186 A CA 1.566 53.427 52.037 -0.293 0.000 0.643 186 A CB -0.819 17.900 19.000 -0.469 0.000 0.806 186 A HN 0.891 nan 8.150 nan 0.000 0.451 187 D N -0.478 119.818 120.400 -0.174 0.000 2.149 187 D HA -0.070 4.570 4.640 -0.001 0.000 0.201 187 D C 2.032 178.220 176.300 -0.187 0.000 0.972 187 D CA 1.168 55.068 54.000 -0.166 0.000 0.835 187 D CB -0.216 40.517 40.800 -0.113 0.000 0.966 187 D HN 0.240 nan 8.370 nan 0.000 0.476 188 V N 1.578 121.405 119.914 -0.144 0.000 2.307 188 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 188 V C 2.553 178.425 176.094 -0.370 0.000 1.045 188 V CA 1.774 63.930 62.300 -0.240 0.000 1.024 188 V CB -0.578 31.203 31.823 -0.070 0.000 0.651 188 V HN 0.155 nan 8.190 nan 0.000 0.449 189 A N -0.485 122.255 122.820 -0.133 0.000 1.940 189 A HA -0.289 4.030 4.320 -0.001 0.000 0.219 189 A C 2.315 179.753 177.584 -0.242 0.000 1.176 189 A CA 2.264 54.218 52.037 -0.138 0.000 0.631 189 A CB -0.516 18.480 19.000 -0.007 0.000 0.814 189 A HN 0.536 nan 8.150 nan 0.000 0.446 190 K N -0.233 120.002 120.400 -0.275 0.000 2.057 190 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 190 K C 1.795 178.292 176.600 -0.173 0.000 1.049 190 K CA 1.611 57.765 56.287 -0.222 0.000 0.931 190 K CB -0.336 32.025 32.500 -0.232 0.000 0.714 190 K HN 0.518 nan 8.250 nan 0.000 0.440 191 I N 0.417 120.820 120.570 -0.277 0.000 2.264 191 I HA -0.301 3.868 4.170 -0.001 0.000 0.248 191 I C 1.784 177.815 176.117 -0.143 0.000 1.111 191 I CA 1.260 62.401 61.300 -0.265 0.000 1.382 191 I CB -0.291 37.452 38.000 -0.428 0.000 1.060 191 I HN 0.207 nan 8.210 nan 0.000 0.418 192 Y N 0.152 120.445 120.300 -0.011 0.000 2.337 192 Y HA -0.049 4.500 4.550 -0.001 0.000 0.293 192 Y C 2.413 178.429 175.900 0.194 0.000 1.123 192 Y CA 0.340 58.479 58.100 0.065 0.000 1.201 192 Y CB -0.512 37.959 38.460 0.017 0.000 1.011 192 Y HN 0.058 nan 8.280 nan 0.000 0.545 193 I N -0.081 120.671 120.570 0.302 0.000 2.163 193 I HA -0.262 3.908 4.170 -0.001 0.000 0.240 193 I C 1.720 177.989 176.117 0.253 0.000 1.081 193 I CA 1.633 63.145 61.300 0.354 0.000 1.353 193 I CB -0.791 37.324 38.000 0.193 0.000 1.054 193 I HN 0.140 nan 8.210 nan 0.000 0.407 194 D N 0.903 121.383 120.400 0.134 0.000 2.104 194 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 194 D C 2.341 178.714 176.300 0.121 0.000 0.994 194 D CA 1.292 55.346 54.000 0.090 0.000 0.830 194 D CB -0.176 40.641 40.800 0.029 0.000 0.959 194 D HN 0.288 nan 8.370 nan 0.000 0.452 195 R N -0.057 120.534 120.500 0.152 0.000 2.276 195 R HA 0.082 4.422 4.340 -0.001 0.000 0.196 195 R C 1.788 178.218 176.300 0.216 0.000 0.961 195 R CA 0.712 56.910 56.100 0.162 0.000 1.024 195 R CB 0.214 30.607 30.300 0.155 0.000 0.940 195 R HN 0.160 nan 8.270 nan 0.000 0.480 196 S N 0.621 116.501 115.700 0.301 0.000 2.524 196 S HA -0.028 4.441 4.470 -0.001 0.000 0.215 196 S C 0.111 174.885 174.600 0.290 0.000 0.986 196 S CA -0.406 58.007 58.200 0.355 0.000 0.911 196 S CB -0.025 63.516 63.200 0.568 0.000 0.805 196 S HN 0.382 nan 8.310 nan 0.000 0.501 197 E N 2.090 122.427 120.200 0.228 0.000 2.216 197 E HA -0.159 4.190 4.350 -0.001 0.000 0.162 197 E C -2.326 174.303 176.600 0.049 0.000 1.642 197 E CA 0.156 56.635 56.400 0.131 0.000 0.599 197 E CB -1.771 27.983 29.700 0.089 0.000 1.045 197 E HN 0.482 nan 8.360 nan 0.000 0.308 198 P HA 0.055 nan 4.420 nan 0.000 0.279 198 P C 0.530 177.767 177.300 -0.105 0.000 1.252 198 P CA -0.394 62.561 63.100 -0.241 0.000 0.811 198 P CB 1.406 32.724 31.700 -0.636 0.000 1.035 199 S N 0.289 115.941 115.700 -0.081 0.000 2.603 199 S HA 0.168 4.638 4.470 -0.001 0.000 0.220 199 S C 0.179 174.869 174.600 0.151 0.000 0.967 199 S CA -0.006 58.215 58.200 0.035 0.000 0.920 199 S CB -0.717 62.511 63.200 0.048 0.000 0.773 199 S HN 0.546 nan 8.310 nan 0.000 0.529 200 F N 0.199 120.090 119.950 -0.097 0.000 2.672 200 F HA 0.584 5.111 4.527 -0.001 0.000 0.311 200 F C -1.733 174.004 175.800 -0.105 0.000 1.113 200 F CA -0.713 57.235 58.000 -0.087 0.000 0.996 200 F CB 1.016 39.960 39.000 -0.095 0.000 1.286 200 F HN 0.053 nan 8.300 nan 0.000 0.441 201 A N 4.448 127.079 122.820 -0.315 0.000 2.456 201 A HA 0.677 4.996 4.320 -0.001 0.000 0.288 201 A C -2.256 175.193 177.584 -0.225 0.000 1.042 201 A CA -0.583 51.445 52.037 -0.015 0.000 0.738 201 A CB 1.434 20.610 19.000 0.293 0.000 1.266 201 A HN 1.243 nan 8.150 nan 0.000 0.407 202 V N 2.375 122.202 119.914 -0.145 0.000 2.555 202 V HA 0.874 4.994 4.120 -0.001 0.000 0.302 202 V C 0.164 176.148 176.094 -0.183 0.000 1.038 202 V CA 0.127 62.217 62.300 -0.350 0.000 0.887 202 V CB 1.511 32.972 31.823 -0.602 0.000 0.991 202 V HN 1.801 nan 8.190 nan 0.000 0.434 203 A N 4.693 127.351 122.820 -0.270 0.000 2.320 203 A HA 0.715 5.035 4.320 -0.001 0.000 0.334 203 A C -0.247 177.255 177.584 -0.137 0.000 1.147 203 A CA -0.636 51.255 52.037 -0.243 0.000 0.820 203 A CB 1.234 19.640 19.000 -0.989 0.000 1.218 203 A HN 0.885 nan 8.150 nan 0.000 0.482 204 E N 2.335 122.567 120.200 0.054 0.000 2.028 204 E HA 0.350 4.699 4.350 -0.001 0.000 0.266 204 E C -1.173 175.425 176.600 -0.003 0.000 0.962 204 E CA -0.378 56.155 56.400 0.222 0.000 0.784 204 E CB 0.281 30.165 29.700 0.306 0.000 1.114 204 E HN 0.464 nan 8.360 nan 0.000 0.414 205 I N 5.263 125.785 120.570 -0.080 0.000 2.328 205 I HA 0.215 4.384 4.170 -0.001 0.000 0.287 205 I C -0.557 175.474 176.117 -0.144 0.000 1.012 205 I CA -0.679 60.515 61.300 -0.177 0.000 1.195 205 I CB 0.178 38.035 38.000 -0.238 0.000 1.350 205 I HN 0.546 nan 8.210 nan 0.000 0.464 206 W N 8.878 129.919 121.300 -0.432 0.000 2.393 206 W HA 0.561 5.221 4.660 -0.001 0.000 0.315 206 W C -0.415 175.904 176.519 -0.333 0.000 1.009 206 W CA -0.952 55.963 57.345 -0.717 0.000 1.313 206 W CB 1.331 30.248 29.460 -0.905 0.000 1.269 206 W HN 0.641 nan 8.180 nan 0.000 0.420 207 T N 1.579 116.215 114.554 0.136 0.000 2.888 207 T HA 0.702 5.052 4.350 -0.001 0.000 0.288 207 T C -0.261 174.584 174.700 0.242 0.000 1.063 207 T CA -0.675 61.462 62.100 0.060 0.000 1.010 207 T CB 1.408 70.281 68.868 0.009 0.000 1.214 207 T HN 0.172 nan 8.240 nan 0.000 0.533 208 S N 1.022 116.783 115.700 0.102 0.000 2.580 208 S HA 0.487 4.956 4.470 -0.001 0.000 0.274 208 S C 0.106 174.817 174.600 0.186 0.000 1.329 208 S CA -0.768 57.488 58.200 0.094 0.000 1.036 208 S CB 0.181 63.407 63.200 0.043 0.000 0.919 208 S HN 0.563 nan 8.310 nan 0.000 0.515 209 L N 1.656 122.933 121.223 0.089 0.000 2.476 209 L HA 0.473 4.812 4.340 -0.001 0.000 0.255 209 L C 0.707 177.560 176.870 -0.028 0.000 1.218 209 L CA 0.174 54.955 54.840 -0.099 0.000 0.819 209 L CB -0.129 41.808 42.059 -0.204 0.000 1.119 209 L HN 0.820 nan 8.230 nan 0.000 0.485 210 A N 0.753 123.496 122.820 -0.129 0.000 2.310 210 A HA 0.566 4.885 4.320 -0.001 0.000 0.299 210 A C -1.417 176.019 177.584 -0.247 0.000 1.147 210 A CA -0.193 51.821 52.037 -0.037 0.000 0.818 210 A CB 0.059 19.055 19.000 -0.006 0.000 1.096 210 A HN 0.471 nan 8.150 nan 0.000 0.495 211 Y N 0.879 121.187 120.300 0.013 0.000 2.341 211 Y HA 0.527 5.076 4.550 -0.001 0.000 0.338 211 Y C 1.046 176.957 175.900 0.020 0.000 0.965 211 Y CA 0.044 58.153 58.100 0.014 0.000 1.108 211 Y CB 2.044 40.508 38.460 0.007 0.000 1.180 211 Y HN 0.881 nan 8.280 nan 0.000 0.458 212 G N 0.682 109.550 108.800 0.113 0.000 2.525 212 G HA2 0.397 4.356 3.960 -0.001 0.000 0.287 212 G HA3 0.397 4.356 3.960 -0.001 0.000 0.287 212 G C 0.270 175.229 174.900 0.099 0.000 1.350 212 G CA -0.694 44.459 45.100 0.088 0.000 1.039 212 G HN 0.860 nan 8.290 nan 0.000 0.513 213 G N -0.538 108.304 108.800 0.069 0.000 2.924 213 G HA2 0.395 4.355 3.960 -0.001 0.000 0.273 213 G HA3 0.395 4.355 3.960 -0.001 0.000 0.273 213 G C 0.108 175.043 174.900 0.057 0.000 0.734 213 G CA 0.565 45.699 45.100 0.056 0.000 2.065 213 G HN 0.652 nan 8.290 nan 0.000 0.580 214 D N -1.906 118.538 120.400 0.073 0.000 2.075 214 D HA 0.011 4.651 4.640 -0.001 0.000 0.680 214 D C 1.402 177.756 176.300 0.090 0.000 0.749 214 D CA 0.565 54.608 54.000 0.073 0.000 1.219 214 D CB -0.885 39.963 40.800 0.079 0.000 1.394 214 D HN 0.903 nan 8.370 nan 0.000 0.388 215 G N 0.424 109.299 108.800 0.125 0.000 2.143 215 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.249 215 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.249 215 G C -0.024 175.038 174.900 0.271 0.000 0.981 215 G CA 0.441 45.625 45.100 0.141 0.000 0.665 215 G HN 0.485 nan 8.290 nan 0.000 0.528 216 K N 0.346 120.907 120.400 0.268 0.000 2.318 216 K HA 0.524 4.844 4.320 -0.001 0.000 0.249 216 K C -2.690 173.923 176.600 0.021 0.000 0.942 216 K CA -2.290 54.115 56.287 0.196 0.000 0.808 216 K CB 2.496 35.059 32.500 0.104 0.000 1.189 216 K HN -0.067 nan 8.250 nan 0.000 0.428 217 P HA 0.023 nan 4.420 nan 0.000 0.269 217 P C -0.738 176.413 177.300 -0.249 0.000 1.215 217 P CA -0.273 62.493 63.100 -0.557 0.000 0.780 217 P CB 0.445 31.858 31.700 -0.479 0.000 0.898 218 N N 1.016 119.584 118.700 -0.220 0.000 2.317 218 N HA 0.024 4.764 4.740 -0.001 0.000 0.245 218 N C 0.914 176.380 175.510 -0.074 0.000 1.294 218 N CA -0.353 52.649 53.050 -0.080 0.000 0.924 218 N CB -0.145 38.310 38.487 -0.054 0.000 1.186 218 N HN 0.314 nan 8.380 nan 0.000 0.495 219 L N 0.118 121.347 121.223 0.010 0.000 2.249 219 L HA 0.205 4.544 4.340 -0.001 0.000 0.207 219 L C 0.357 177.219 176.870 -0.014 0.000 1.090 219 L CA 1.260 56.111 54.840 0.018 0.000 0.802 219 L CB -0.395 41.767 42.059 0.172 0.000 0.947 219 L HN 0.426 nan 8.230 nan 0.000 0.453 220 N N 0.969 119.670 118.700 0.002 0.000 2.420 220 N HA 0.102 4.841 4.740 -0.001 0.000 0.249 220 N C -0.590 174.904 175.510 -0.027 0.000 1.033 220 N CA -0.011 53.039 53.050 0.001 0.000 0.944 220 N CB 0.723 39.232 38.487 0.036 0.000 1.113 220 N HN 0.316 nan 8.380 nan 0.000 0.502 221 Q N 2.283 122.047 119.800 -0.061 0.000 2.211 221 Q HA 0.143 4.482 4.340 -0.001 0.000 0.301 221 Q C -0.330 175.641 176.000 -0.048 0.000 0.884 221 Q CA -0.345 55.425 55.803 -0.056 0.000 1.115 221 Q CB 0.629 29.300 28.738 -0.112 0.000 1.217 221 Q HN 0.532 nan 8.270 nan 0.000 0.451 222 D N 0.505 120.881 120.400 -0.039 0.000 2.224 222 D HA -0.156 4.484 4.640 -0.001 0.000 0.205 222 D C 1.640 177.985 176.300 0.076 0.000 0.965 222 D CA 0.881 54.842 54.000 -0.065 0.000 0.852 222 D CB 0.352 41.237 40.800 0.141 0.000 0.947 222 D HN 0.347 nan 8.370 nan 0.000 0.494 223 Q N -0.454 119.413 119.800 0.112 0.000 2.124 223 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 223 Q C 2.054 178.135 176.000 0.135 0.000 0.977 223 Q CA 1.141 57.023 55.803 0.133 0.000 0.850 223 Q CB 0.062 28.868 28.738 0.113 0.000 0.901 223 Q HN 0.412 nan 8.270 nan 0.000 0.429 224 H N 1.087 120.179 119.070 0.036 0.000 2.307 224 H HA -0.094 4.462 4.556 -0.001 0.000 0.303 224 H C 2.114 177.469 175.328 0.045 0.000 1.073 224 H CA 1.955 58.032 56.048 0.049 0.000 1.338 224 H CB 0.107 29.897 29.762 0.047 0.000 1.389 224 H HN 0.353 nan 8.280 nan 0.000 0.503 225 R N 0.469 121.018 120.500 0.082 0.000 2.148 225 R HA -0.116 4.223 4.340 -0.001 0.000 0.227 225 R C 2.247 178.609 176.300 0.104 0.000 1.103 225 R CA 1.327 57.433 56.100 0.010 0.000 0.983 225 R CB -0.426 29.748 30.300 -0.210 0.000 0.874 225 R HN 0.215 nan 8.270 nan 0.000 0.451 226 Q N 1.822 121.736 119.800 0.191 0.000 2.112 226 Q HA -0.230 4.110 4.340 -0.001 0.000 0.206 226 Q C 1.957 178.103 176.000 0.243 0.000 0.987 226 Q CA 2.276 58.304 55.803 0.376 0.000 0.858 226 Q CB -0.196 28.749 28.738 0.345 0.000 0.905 226 Q HN 0.620 nan 8.270 nan 0.000 0.420 227 E N -0.690 119.589 120.200 0.131 0.000 2.118 227 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 227 E C 1.819 178.492 176.600 0.121 0.000 0.992 227 E CA 1.330 57.781 56.400 0.086 0.000 0.804 227 E CB -0.141 29.549 29.700 -0.016 0.000 0.741 227 E HN 0.483 nan 8.360 nan 0.000 0.458 228 L N 0.023 121.313 121.223 0.111 0.000 2.072 228 L HA -0.132 4.208 4.340 -0.001 0.000 0.205 228 L C 2.568 179.596 176.870 0.264 0.000 1.079 228 L CA 0.545 55.474 54.840 0.148 0.000 0.752 228 L CB -0.385 41.749 42.059 0.125 0.000 0.906 228 L HN 0.057 nan 8.230 nan 0.000 0.436 229 V N 0.551 120.672 119.914 0.345 0.000 2.427 229 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 229 V C 2.005 178.372 176.094 0.454 0.000 1.051 229 V CA 2.066 64.679 62.300 0.523 0.000 1.048 229 V CB -0.717 31.462 31.823 0.595 0.000 0.666 229 V HN 0.527 nan 8.190 nan 0.000 0.456 230 N N -1.617 117.271 118.700 0.314 0.000 2.270 230 N HA -0.203 4.536 4.740 -0.001 0.000 0.181 230 N C 1.659 177.293 175.510 0.207 0.000 1.016 230 N CA 1.220 54.407 53.050 0.228 0.000 0.870 230 N CB -0.177 38.405 38.487 0.159 0.000 0.979 230 N HN 0.638 nan 8.380 nan 0.000 0.431 231 W N 1.894 123.225 121.300 0.053 0.000 2.378 231 W HA -0.120 4.539 4.660 -0.001 0.000 0.313 231 W C 1.915 178.426 176.519 -0.014 0.000 1.197 231 W CA 0.912 58.252 57.345 -0.008 0.000 1.304 231 W CB -0.431 29.004 29.460 -0.043 0.000 1.148 231 W HN -0.264 nan 8.180 nan 0.000 0.494 232 V N 0.697 120.780 119.914 0.282 0.000 2.392 232 V HA -0.327 3.792 4.120 -0.001 0.000 0.249 232 V C 1.817 177.898 176.094 -0.021 0.000 1.059 232 V CA 2.403 64.709 62.300 0.009 0.000 1.051 232 V CB -1.105 30.561 31.823 -0.261 0.000 0.658 232 V HN 0.163 nan 8.190 nan 0.000 0.455 233 D N -0.052 120.467 120.400 0.199 0.000 2.084 233 D HA -0.192 4.447 4.640 -0.001 0.000 0.196 233 D C 2.269 178.580 176.300 0.020 0.000 0.985 233 D CA 1.386 55.527 54.000 0.236 0.000 0.826 233 D CB -0.119 40.849 40.800 0.279 0.000 0.978 233 D HN 0.310 nan 8.370 nan 0.000 0.456 234 K N -0.448 119.907 120.400 -0.076 0.000 2.155 234 K HA -0.036 4.283 4.320 -0.001 0.000 0.203 234 K C 1.808 178.257 176.600 -0.252 0.000 1.052 234 K CA 0.511 56.711 56.287 -0.146 0.000 0.948 234 K CB 0.140 32.548 32.500 -0.154 0.000 0.728 234 K HN 0.023 nan 8.250 nan 0.000 0.448 235 V N -0.143 119.519 119.914 -0.421 0.000 2.591 235 V HA 0.034 4.154 4.120 -0.001 0.000 0.249 235 V C 0.703 176.624 176.094 -0.288 0.000 1.053 235 V CA 1.225 63.215 62.300 -0.515 0.000 1.068 235 V CB 0.427 31.632 31.823 -1.030 0.000 0.689 235 V HN 0.580 nan 8.190 nan 0.000 0.462 236 G N -1.052 107.638 108.800 -0.183 0.000 2.486 236 G HA2 0.170 4.129 3.960 -0.001 0.000 0.220 236 G HA3 0.170 4.129 3.960 -0.001 0.000 0.220 236 G C 0.420 175.298 174.900 -0.036 0.000 1.313 236 G CA -0.281 44.768 45.100 -0.085 0.000 1.187 236 G HN 0.414 nan 8.290 nan 0.000 0.599 237 G N 0.755 109.599 108.800 0.075 0.000 2.462 237 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.220 237 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.220 237 G C 1.370 176.342 174.900 0.119 0.000 1.121 237 G CA 1.217 46.438 45.100 0.201 0.000 0.758 237 G HN 0.628 nan 8.290 nan 0.000 0.559 238 K N 0.369 120.807 120.400 0.063 0.000 2.374 238 K HA 0.165 4.484 4.320 -0.001 0.000 0.196 238 K C 1.532 178.138 176.600 0.010 0.000 1.023 238 K CA 0.045 56.358 56.287 0.044 0.000 1.103 238 K CB 0.785 33.308 32.500 0.039 0.000 0.848 238 K HN 0.236 nan 8.250 nan 0.000 0.528 239 G N 2.179 110.970 108.800 -0.016 0.000 2.588 239 G HA2 0.063 4.022 3.960 -0.001 0.000 0.278 239 G HA3 0.063 4.022 3.960 -0.001 0.000 0.278 239 G C -1.631 173.242 174.900 -0.046 0.000 1.307 239 G CA -0.846 44.239 45.100 -0.026 0.000 1.016 239 G HN -0.080 nan 8.290 nan 0.000 0.503 240 P HA 0.151 nan 4.420 nan 0.000 0.245 240 P C 0.545 177.736 177.300 -0.181 0.000 1.212 240 P CA 0.386 63.422 63.100 -0.106 0.000 0.774 240 P CB 0.139 31.801 31.700 -0.062 0.000 0.999 241 A N 0.786 123.549 122.820 -0.094 0.000 2.440 241 A HA 0.502 4.821 4.320 -0.001 0.000 0.251 241 A C 0.659 178.178 177.584 -0.109 0.000 1.089 241 A CA 0.358 52.387 52.037 -0.013 0.000 0.779 241 A CB -0.124 18.912 19.000 0.060 0.000 1.022 241 A HN 0.324 nan 8.150 nan 0.000 0.492 242 T N -1.129 113.340 114.554 -0.141 0.000 2.812 242 T HA 0.852 5.201 4.350 -0.001 0.000 0.294 242 T C -0.403 174.168 174.700 -0.214 0.000 1.159 242 T CA -0.105 61.845 62.100 -0.251 0.000 1.008 242 T CB 1.559 70.164 68.868 -0.438 0.000 1.289 242 T HN 1.274 nan 8.240 nan 0.000 0.514 243 T N -0.914 113.500 114.554 -0.234 0.000 2.903 243 T HA 0.672 5.022 4.350 -0.001 0.000 0.299 243 T C -0.953 173.653 174.700 -0.156 0.000 1.093 243 T CA -0.843 61.108 62.100 -0.249 0.000 1.002 243 T CB 0.874 69.647 68.868 -0.159 0.000 1.127 243 T HN 0.462 nan 8.240 nan 0.000 0.488 244 F N 1.878 121.832 119.950 0.007 0.000 2.538 244 F HA 0.257 4.784 4.527 -0.001 0.000 0.371 244 F C 1.206 177.136 175.800 0.216 0.000 1.087 244 F CA -0.213 57.825 58.000 0.063 0.000 1.250 244 F CB 0.408 39.351 39.000 -0.096 0.000 1.110 244 F HN 0.614 nan 8.300 nan 0.000 0.570 245 D N 3.921 124.538 120.400 0.362 0.000 2.470 245 D HA 0.039 4.679 4.640 -0.001 0.000 0.226 245 D C 0.673 177.085 176.300 0.187 0.000 1.196 245 D CA 0.127 54.273 54.000 0.243 0.000 0.979 245 D CB -0.302 40.570 40.800 0.120 0.000 1.059 245 D HN 0.352 nan 8.370 nan 0.000 0.515 246 F N 0.812 120.953 119.950 0.318 0.000 2.502 246 F HA -0.083 4.444 4.527 -0.001 0.000 0.298 246 F C 2.407 178.318 175.800 0.186 0.000 1.111 246 F CA 0.690 58.873 58.000 0.305 0.000 1.445 246 F CB 0.051 39.342 39.000 0.484 0.000 1.081 246 F HN 0.261 nan 8.300 nan 0.000 0.558 247 T N -1.641 113.127 114.554 0.356 0.000 2.737 247 T HA -0.153 4.196 4.350 -0.001 0.000 0.265 247 T C 2.038 176.663 174.700 -0.126 0.000 1.038 247 T CA 1.905 64.067 62.100 0.104 0.000 1.144 247 T CB -0.662 68.317 68.868 0.184 0.000 0.866 247 T HN 0.181 nan 8.240 nan 0.000 0.434 248 T N 1.957 116.412 114.554 -0.165 0.000 2.708 248 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 248 T C 2.022 176.429 174.700 -0.488 0.000 1.037 248 T CA 1.478 63.399 62.100 -0.299 0.000 1.146 248 T CB -0.266 68.472 68.868 -0.217 0.000 0.865 248 T HN 0.305 nan 8.240 nan 0.000 0.435 249 K N 1.569 121.574 120.400 -0.658 0.000 2.044 249 K HA -0.077 4.242 4.320 -0.001 0.000 0.210 249 K C 2.310 178.373 176.600 -0.895 0.000 1.049 249 K CA 2.019 57.743 56.287 -0.938 0.000 0.927 249 K CB -1.101 30.528 32.500 -1.451 0.000 0.713 249 K HN 0.314 nan 8.250 nan 0.000 0.443 250 G N 0.663 109.011 108.800 -0.753 0.000 2.414 250 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.215 250 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.215 250 G C 1.678 176.329 174.900 -0.416 0.000 1.188 250 G CA 1.060 45.795 45.100 -0.608 0.000 0.783 250 G HN 0.339 nan 8.290 nan 0.000 0.537 251 I N -0.021 120.323 120.570 -0.377 0.000 2.127 251 I HA -0.167 4.002 4.170 -0.001 0.000 0.241 251 I C 2.622 178.450 176.117 -0.482 0.000 1.075 251 I CA 0.692 61.760 61.300 -0.387 0.000 1.334 251 I CB -0.218 37.569 38.000 -0.354 0.000 1.040 251 I HN 0.129 nan 8.210 nan 0.000 0.405 252 L N 0.985 121.878 121.223 -0.551 0.000 2.083 252 L HA -0.224 4.116 4.340 -0.001 0.000 0.209 252 L C 2.108 178.556 176.870 -0.704 0.000 1.083 252 L CA 1.801 56.286 54.840 -0.591 0.000 0.752 252 L CB -0.938 40.792 42.059 -0.547 0.000 0.899 252 L HN 0.213 nan 8.230 nan 0.000 0.433 253 N N -0.926 117.308 118.700 -0.776 0.000 2.184 253 N HA -0.172 4.568 4.740 -0.001 0.000 0.190 253 N C 1.652 176.765 175.510 -0.661 0.000 1.011 253 N CA 1.769 54.269 53.050 -0.917 0.000 0.867 253 N CB -0.151 37.909 38.487 -0.713 0.000 0.993 253 N HN 0.319 nan 8.380 nan 0.000 0.433 254 V N -0.321 119.301 119.914 -0.487 0.000 2.672 254 V HA 0.180 4.299 4.120 -0.001 0.000 0.242 254 V C 2.230 178.099 176.094 -0.375 0.000 1.059 254 V CA 0.975 63.064 62.300 -0.351 0.000 1.081 254 V CB -0.824 30.836 31.823 -0.271 0.000 0.752 254 V HN 0.185 nan 8.190 nan 0.000 0.472 255 A N 0.152 122.702 122.820 -0.450 0.000 1.917 255 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 255 A C 2.405 179.778 177.584 -0.352 0.000 1.182 255 A CA 2.329 54.090 52.037 -0.461 0.000 0.633 255 A CB -0.841 17.855 19.000 -0.507 0.000 0.819 255 A HN 0.305 nan 8.150 nan 0.000 0.448 256 V N 0.390 120.086 119.914 -0.363 0.000 2.759 256 V HA -0.094 4.025 4.120 -0.001 0.000 0.256 256 V C 0.803 176.792 176.094 -0.175 0.000 1.080 256 V CA 1.377 63.530 62.300 -0.245 0.000 1.101 256 V CB -0.526 31.110 31.823 -0.312 0.000 0.698 256 V HN 0.483 nan 8.190 nan 0.000 0.477 257 E N 0.515 120.594 120.200 -0.201 0.000 2.261 257 E HA 0.270 4.620 4.350 -0.001 0.000 0.308 257 E C 1.177 177.733 176.600 -0.072 0.000 1.400 257 E CA 0.626 56.956 56.400 -0.117 0.000 1.542 257 E CB -0.367 29.263 29.700 -0.118 0.000 1.369 257 E HN 0.552 nan 8.360 nan 0.000 0.493 258 G N 2.083 110.855 108.800 -0.047 0.000 2.176 258 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.252 258 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.252 258 G C 0.384 175.300 174.900 0.027 0.000 1.024 258 G CA 0.231 45.337 45.100 0.011 0.000 0.755 258 G HN 0.449 nan 8.290 nan 0.000 0.507 259 E N -0.529 119.605 120.200 -0.111 0.000 3.306 259 E HA 0.245 4.595 4.350 -0.001 0.000 0.197 259 E C 1.599 177.845 176.600 -0.590 0.000 0.980 259 E CA -0.693 55.513 56.400 -0.323 0.000 1.259 259 E CB 0.164 29.614 29.700 -0.418 0.000 1.112 259 E HN 0.199 nan 8.360 nan 0.000 0.458 260 L N 1.033 122.117 121.223 -0.230 0.000 2.447 260 L HA -0.152 4.188 4.340 -0.001 0.000 0.225 260 L C 1.980 178.791 176.870 -0.100 0.000 1.148 260 L CA 1.294 56.038 54.840 -0.160 0.000 0.808 260 L CB -1.446 40.646 42.059 0.055 0.000 0.928 260 L HN 0.590 nan 8.230 nan 0.000 0.448 261 W N 0.304 121.628 121.300 0.040 0.000 2.421 261 W HA -0.129 4.531 4.660 -0.001 0.000 0.270 261 W C 1.807 178.340 176.519 0.023 0.000 1.233 261 W CA -0.010 57.367 57.345 0.053 0.000 1.226 261 W CB -1.192 28.288 29.460 0.034 0.000 1.121 261 W HN 0.176 nan 8.180 nan 0.000 0.579 262 R N 0.333 120.418 120.500 -0.691 0.000 2.241 262 R HA -0.109 4.231 4.340 -0.001 0.000 0.224 262 R C 1.764 177.898 176.300 -0.278 0.000 1.101 262 R CA 0.700 56.439 56.100 -0.602 0.000 0.995 262 R CB -0.310 29.480 30.300 -0.849 0.000 0.870 262 R HN 0.079 nan 8.270 nan 0.000 0.463 263 L N 0.648 121.740 121.223 -0.219 0.000 2.599 263 L HA 0.065 4.405 4.340 -0.001 0.000 0.230 263 L C 0.545 177.442 176.870 0.045 0.000 1.141 263 L CA 0.875 55.589 54.840 -0.210 0.000 0.877 263 L CB -0.603 41.129 42.059 -0.546 0.000 1.009 263 L HN 0.032 nan 8.230 nan 0.000 0.447 264 R N -0.620 119.958 120.500 0.130 0.000 2.451 264 R HA 0.570 4.910 4.340 -0.001 0.000 0.307 264 R C 0.149 176.527 176.300 0.129 0.000 0.965 264 R CA -0.373 55.833 56.100 0.177 0.000 0.865 264 R CB 1.074 31.503 30.300 0.214 0.000 1.174 264 R HN 0.053 nan 8.270 nan 0.000 0.455 265 G N 0.837 109.697 108.800 0.099 0.000 2.535 265 G HA2 0.095 4.055 3.960 -0.001 0.000 0.282 265 G HA3 0.095 4.055 3.960 -0.001 0.000 0.282 265 G C 0.587 175.549 174.900 0.104 0.000 1.350 265 G CA -0.207 44.941 45.100 0.081 0.000 1.039 265 G HN 0.643 nan 8.290 nan 0.000 0.509 266 T N 0.257 114.868 114.554 0.096 0.000 2.802 266 T HA -0.195 4.155 4.350 -0.001 0.000 0.269 266 T C 1.359 176.122 174.700 0.106 0.000 1.062 266 T CA 2.061 64.220 62.100 0.099 0.000 1.133 266 T CB -0.310 68.618 68.868 0.099 0.000 0.852 266 T HN 0.659 nan 8.240 nan 0.000 0.485 267 D N -0.074 120.401 120.400 0.125 0.000 2.363 267 D HA 0.386 5.025 4.640 -0.001 0.000 0.214 267 D C 1.401 177.768 176.300 0.111 0.000 1.093 267 D CA 0.308 54.383 54.000 0.126 0.000 0.837 267 D CB -0.506 40.397 40.800 0.171 0.000 0.948 267 D HN 0.383 nan 8.370 nan 0.000 0.507 268 G N 0.064 108.929 108.800 0.109 0.000 2.168 268 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.263 268 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.263 268 G C 0.162 175.132 174.900 0.117 0.000 0.977 268 G CA 0.390 45.552 45.100 0.104 0.000 0.659 268 G HN 0.447 nan 8.290 nan 0.000 0.533 269 K N -0.213 120.267 120.400 0.133 0.000 2.350 269 K HA 0.774 5.094 4.320 -0.001 0.000 0.241 269 K C 0.462 177.149 176.600 0.145 0.000 0.994 269 K CA -0.444 55.930 56.287 0.145 0.000 0.839 269 K CB 1.840 34.441 32.500 0.168 0.000 1.244 269 K HN 0.562 nan 8.250 nan 0.000 0.443 270 A N 2.282 125.196 122.820 0.157 0.000 2.531 270 A HA 0.104 4.423 4.320 -0.001 0.000 0.236 270 A C -1.458 176.157 177.584 0.052 0.000 1.062 270 A CA -0.669 51.455 52.037 0.144 0.000 0.760 270 A CB -0.307 18.808 19.000 0.192 0.000 0.995 270 A HN 0.531 nan 8.150 nan 0.000 0.501 271 P HA 0.024 nan 4.420 nan 0.000 0.236 271 P C 0.901 178.106 177.300 -0.159 0.000 1.177 271 P CA 1.131 64.174 63.100 -0.096 0.000 0.773 271 P CB 0.119 31.758 31.700 -0.102 0.000 0.878 272 G N 0.021 108.764 108.800 -0.095 0.000 2.508 272 G HA2 0.227 4.187 3.960 -0.001 0.000 0.278 272 G HA3 0.227 4.187 3.960 -0.001 0.000 0.278 272 G C 0.895 175.745 174.900 -0.083 0.000 1.389 272 G CA -0.431 44.620 45.100 -0.081 0.000 1.050 272 G HN 0.057 nan 8.290 nan 0.000 0.522 273 M N -0.173 119.432 119.600 0.009 0.000 2.229 273 M HA -0.039 4.440 4.480 -0.001 0.000 0.264 273 M C 2.371 178.764 176.300 0.154 0.000 1.063 273 M CA 1.434 56.785 55.300 0.085 0.000 1.114 273 M CB -0.422 32.263 32.600 0.141 0.000 1.387 273 M HN 0.581 nan 8.290 nan 0.000 0.420 274 I N -1.992 118.654 120.570 0.127 0.000 2.800 274 I HA -0.036 4.134 4.170 -0.001 0.000 0.266 274 I C 1.804 178.028 176.117 0.177 0.000 1.249 274 I CA 1.419 62.811 61.300 0.153 0.000 1.458 274 I CB -1.160 36.920 38.000 0.132 0.000 1.093 274 I HN 0.288 nan 8.210 nan 0.000 0.466 275 G N -0.507 108.388 108.800 0.159 0.000 2.838 275 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.210 275 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.210 275 G C 0.877 176.011 174.900 0.391 0.000 1.153 275 G CA -0.064 45.157 45.100 0.201 0.000 0.778 275 G HN 0.458 nan 8.290 nan 0.000 0.539 276 W N -2.188 119.200 121.300 0.146 0.000 2.866 276 W HA 0.484 5.144 4.660 -0.001 0.000 0.258 276 W C -0.019 176.634 176.519 0.224 0.000 1.183 276 W CA -1.061 56.367 57.345 0.138 0.000 1.451 276 W CB 0.356 29.899 29.460 0.139 0.000 0.959 276 W HN 0.123 nan 8.180 nan 0.000 0.622 277 W N 3.243 124.700 121.300 0.262 0.000 1.267 277 W HA 0.262 4.921 4.660 -0.001 0.000 0.314 277 W C -1.775 174.816 176.519 0.120 0.000 0.896 277 W CA -2.482 54.962 57.345 0.165 0.000 1.521 277 W CB -0.197 29.364 29.460 0.169 0.000 1.654 277 W HN -0.286 nan 8.180 nan 0.000 0.454 278 P HA -0.241 nan 4.420 nan 0.000 0.216 278 P C 1.516 178.877 177.300 0.101 0.000 1.150 278 P CA 2.919 66.119 63.100 0.167 0.000 0.843 278 P CB 0.120 31.895 31.700 0.124 0.000 0.787 279 A N 1.056 123.957 122.820 0.135 0.000 1.903 279 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 279 A C 1.997 179.515 177.584 -0.110 0.000 1.191 279 A CA 2.009 54.077 52.037 0.053 0.000 0.638 279 A CB -0.954 18.134 19.000 0.147 0.000 0.823 279 A HN 0.126 nan 8.150 nan 0.000 0.451 280 K N -0.391 119.814 120.400 -0.325 0.000 2.410 280 K HA 0.412 4.731 4.320 -0.001 0.000 0.200 280 K C 0.030 176.480 176.600 -0.250 0.000 1.023 280 K CA 0.621 56.642 56.287 -0.444 0.000 1.149 280 K CB -0.203 31.732 32.500 -0.941 0.000 0.859 280 K HN 0.414 nan 8.250 nan 0.000 0.514 281 A N 1.352 124.109 122.820 -0.105 0.000 2.271 281 A HA 0.464 4.784 4.320 -0.001 0.000 0.317 281 A C -0.373 177.214 177.584 0.004 0.000 1.245 281 A CA -0.702 51.322 52.037 -0.020 0.000 0.857 281 A CB 1.059 20.094 19.000 0.059 0.000 1.175 281 A HN 0.039 nan 8.150 nan 0.000 0.512 282 V N 3.018 122.934 119.914 0.004 0.000 2.417 282 V HA 0.796 4.916 4.120 -0.001 0.000 0.291 282 V C 0.094 176.328 176.094 0.233 0.000 1.024 282 V CA 0.192 62.540 62.300 0.081 0.000 0.861 282 V CB 1.257 33.091 31.823 0.018 0.000 0.985 282 V HN 1.079 nan 8.190 nan 0.000 0.436 283 T N 4.437 119.118 114.554 0.212 0.000 2.922 283 T HA 0.837 5.187 4.350 -0.001 0.000 0.285 283 T C -0.542 174.314 174.700 0.260 0.000 1.005 283 T CA -0.417 61.787 62.100 0.173 0.000 1.061 283 T CB 1.359 70.257 68.868 0.049 0.000 1.007 283 T HN 1.384 nan 8.240 nan 0.000 0.502 284 F N -1.223 118.645 119.950 -0.138 0.000 2.668 284 F HA 0.710 5.236 4.527 -0.001 0.000 0.309 284 F C -0.151 175.420 175.800 -0.382 0.000 1.117 284 F CA -1.616 56.261 58.000 -0.205 0.000 0.951 284 F CB 0.577 39.441 39.000 -0.228 0.000 1.323 284 F HN 0.269 nan 8.300 nan 0.000 0.451 285 V N -0.448 119.177 119.914 -0.483 0.000 2.672 285 V HA 0.234 4.353 4.120 -0.001 0.000 0.242 285 V C -0.221 175.618 176.094 -0.425 0.000 1.059 285 V CA 1.227 63.061 62.300 -0.777 0.000 1.081 285 V CB -0.209 30.837 31.823 -1.296 0.000 0.752 285 V HN 0.830 nan 8.190 nan 0.000 0.472 286 D N -1.129 119.168 120.400 -0.170 0.000 2.653 286 D HA 0.345 4.985 4.640 -0.001 0.000 0.258 286 D C -1.400 174.552 176.300 -0.580 0.000 1.252 286 D CA -0.272 53.586 54.000 -0.236 0.000 0.777 286 D CB 2.429 43.031 40.800 -0.329 0.000 1.339 286 D HN 0.386 nan 8.370 nan 0.000 0.422 287 N N -1.734 116.497 118.700 -0.782 0.000 3.229 287 N HA 0.149 4.889 4.740 -0.001 0.000 0.315 287 N C 0.954 175.937 175.510 -0.879 0.000 1.520 287 N CA -0.455 52.015 53.050 -0.967 0.000 0.769 287 N CB 0.108 38.206 38.487 -0.647 0.000 1.766 287 N HN 0.384 nan 8.380 nan 0.000 0.618 288 H N -1.673 117.090 119.070 -0.512 0.000 2.518 288 H HA 0.017 4.572 4.556 -0.001 0.000 0.289 288 H C -0.442 174.787 175.328 -0.165 0.000 1.051 288 H CA 1.313 57.268 56.048 -0.155 0.000 1.280 288 H CB -0.149 29.618 29.762 0.007 0.000 1.380 288 H HN 0.533 nan 8.280 nan 0.000 0.566 289 D N 0.815 120.801 120.400 -0.690 0.000 2.414 289 D HA -0.071 4.568 4.640 -0.001 0.000 0.237 289 D C 2.339 178.527 176.300 -0.187 0.000 0.975 289 D CA 2.197 55.922 54.000 -0.459 0.000 0.917 289 D CB -0.319 40.309 40.800 -0.287 0.000 1.061 289 D HN 0.547 nan 8.370 nan 0.000 0.480 290 T N -0.998 113.462 114.554 -0.157 0.000 2.788 290 T HA 0.028 4.377 4.350 -0.001 0.000 0.268 290 T C 1.384 176.089 174.700 0.009 0.000 1.044 290 T CA 1.283 63.409 62.100 0.044 0.000 1.139 290 T CB -0.263 68.615 68.868 0.017 0.000 0.867 290 T HN 0.125 nan 8.240 nan 0.000 0.454 291 G N -0.386 108.328 108.800 -0.144 0.000 3.247 291 G HA2 0.517 4.477 3.960 -0.001 0.000 0.163 291 G HA3 0.517 4.477 3.960 -0.001 0.000 0.163 291 G C 0.088 174.916 174.900 -0.121 0.000 1.206 291 G CA 0.210 45.267 45.100 -0.071 0.000 0.918 291 G HN 0.593 nan 8.290 nan 0.000 0.625 292 S N -2.226 113.504 115.700 0.050 0.000 3.330 292 S HA -0.292 4.178 4.470 -0.001 0.000 0.630 292 S C 1.679 176.186 174.600 -0.156 0.000 2.776 292 S CA 2.730 61.015 58.200 0.141 0.000 3.494 292 S CB -1.651 61.700 63.200 0.252 0.000 0.291 292 S HN 1.900 nan 8.310 nan 0.000 1.451 293 T N -0.145 114.372 114.554 -0.062 0.000 3.129 293 T HA 0.286 4.636 4.350 -0.001 0.000 0.251 293 T C 1.469 176.002 174.700 -0.278 0.000 1.117 293 T CA 0.990 62.990 62.100 -0.167 0.000 1.034 293 T CB -0.041 68.932 68.868 0.175 0.000 0.968 293 T HN 0.538 nan 8.240 nan 0.000 0.526 294 Q N 0.568 120.150 119.800 -0.363 0.000 2.163 294 Q HA 0.047 4.386 4.340 -0.001 0.000 0.198 294 Q C 0.101 176.034 176.000 -0.113 0.000 0.954 294 Q CA 0.648 56.260 55.803 -0.317 0.000 0.851 294 Q CB -0.098 28.332 28.738 -0.514 0.000 0.928 294 Q HN 0.789 nan 8.270 nan 0.000 0.459 295 H N -1.996 117.081 119.070 0.011 0.000 2.820 295 H HA -0.179 4.377 4.556 -0.001 0.000 0.295 295 H C 0.870 176.250 175.328 0.087 0.000 1.187 295 H CA 0.449 56.539 56.048 0.069 0.000 1.144 295 H CB -0.841 28.967 29.762 0.077 0.000 1.354 295 H HN 0.222 nan 8.280 nan 0.000 0.395 296 M N -1.645 118.054 119.600 0.165 0.000 2.279 296 M HA -0.088 4.391 4.480 -0.001 0.000 0.264 296 M C 0.733 177.239 176.300 0.344 0.000 1.062 296 M CA 1.387 56.812 55.300 0.209 0.000 1.099 296 M CB -0.260 32.503 32.600 0.271 0.000 1.394 296 M HN 0.580 nan 8.290 nan 0.000 0.426 297 W N 0.932 122.321 121.300 0.149 0.000 1.265 297 W HA 0.342 5.001 4.660 -0.001 0.000 0.323 297 W C -3.025 173.538 176.519 0.074 0.000 0.970 297 W CA -2.628 54.796 57.345 0.132 0.000 1.099 297 W CB 0.227 29.807 29.460 0.199 0.000 1.167 297 W HN -0.109 nan 8.180 nan 0.000 0.407 298 P HA 0.165 nan 4.420 nan 0.000 0.274 298 P C -0.456 176.881 177.300 0.061 0.000 1.231 298 P CA 0.137 63.340 63.100 0.171 0.000 0.790 298 P CB 0.722 32.567 31.700 0.243 0.000 0.951 299 F N 3.377 123.283 119.950 -0.074 0.000 2.412 299 F HA 0.319 4.845 4.527 -0.001 0.000 0.348 299 F C -1.696 174.094 175.800 -0.017 0.000 1.102 299 F CA -2.222 55.690 58.000 -0.147 0.000 1.196 299 F CB 0.185 39.054 39.000 -0.219 0.000 1.144 299 F HN 0.270 nan 8.300 nan 0.000 0.541 300 P HA -0.118 nan 4.420 nan 0.000 0.252 300 P C 0.254 177.711 177.300 0.261 0.000 1.147 300 P CA 0.702 63.825 63.100 0.039 0.000 0.779 300 P CB 0.190 31.817 31.700 -0.122 0.000 0.733 301 S N 2.440 118.308 115.700 0.279 0.000 2.399 301 S HA -0.193 4.276 4.470 -0.001 0.000 0.231 301 S C 1.291 176.085 174.600 0.323 0.000 1.022 301 S CA 1.392 59.832 58.200 0.399 0.000 0.983 301 S CB -0.572 62.796 63.200 0.279 0.000 0.803 301 S HN 0.563 nan 8.310 nan 0.000 0.480 302 D N 1.160 121.676 120.400 0.195 0.000 2.363 302 D HA -0.061 4.579 4.640 -0.001 0.000 0.226 302 D C 1.206 177.607 176.300 0.168 0.000 1.020 302 D CA 0.264 54.355 54.000 0.151 0.000 0.892 302 D CB -0.191 40.664 40.800 0.093 0.000 0.900 302 D HN 0.449 nan 8.370 nan 0.000 0.531 303 R N 0.368 120.997 120.500 0.216 0.000 2.572 303 R HA 0.118 4.458 4.340 -0.001 0.000 0.370 303 R C 1.848 178.297 176.300 0.248 0.000 1.005 303 R CA 0.091 56.327 56.100 0.227 0.000 1.146 303 R CB 1.001 31.421 30.300 0.201 0.000 1.390 303 R HN 0.089 nan 8.270 nan 0.000 0.553 304 V N -1.848 118.153 119.914 0.146 0.000 2.913 304 V HA -0.120 3.999 4.120 -0.001 0.000 0.260 304 V C 1.846 177.734 176.094 -0.343 0.000 1.098 304 V CA 1.289 63.400 62.300 -0.315 0.000 1.121 304 V CB -0.291 31.259 31.823 -0.455 0.000 0.714 304 V HN 0.152 nan 8.190 nan 0.000 0.487 305 M N 0.552 120.104 119.600 -0.079 0.000 2.394 305 M HA 0.016 4.496 4.480 -0.001 0.000 0.264 305 M C 2.110 178.253 176.300 -0.261 0.000 1.073 305 M CA 1.597 56.828 55.300 -0.116 0.000 1.111 305 M CB -0.634 31.967 32.600 0.001 0.000 1.401 305 M HN 0.484 nan 8.290 nan 0.000 0.448 306 Q N -1.535 118.197 119.800 -0.114 0.000 2.245 306 Q HA 0.063 4.403 4.340 -0.001 0.000 0.201 306 Q C 2.012 177.925 176.000 -0.145 0.000 0.955 306 Q CA 1.039 56.805 55.803 -0.062 0.000 0.870 306 Q CB -0.343 28.449 28.738 0.091 0.000 0.945 306 Q HN 0.645 nan 8.270 nan 0.000 0.461 307 G N 0.564 109.151 108.800 -0.354 0.000 2.459 307 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 307 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 307 G C 0.908 175.472 174.900 -0.560 0.000 1.183 307 G CA 0.749 45.427 45.100 -0.704 0.000 0.776 307 G HN 0.236 nan 8.290 nan 0.000 0.552 308 Y N 1.391 121.434 120.300 -0.427 0.000 2.145 308 Y HA 0.035 4.585 4.550 -0.001 0.000 0.286 308 Y C 3.216 178.980 175.900 -0.228 0.000 1.145 308 Y CA 0.625 58.544 58.100 -0.302 0.000 1.148 308 Y CB -0.837 37.435 38.460 -0.313 0.000 0.981 308 Y HN 0.265 nan 8.280 nan 0.000 0.507 309 A N -0.558 122.152 122.820 -0.183 0.000 1.903 309 A HA -0.323 3.997 4.320 -0.001 0.000 0.219 309 A C 2.140 179.757 177.584 0.055 0.000 1.191 309 A CA 2.225 54.172 52.037 -0.150 0.000 0.638 309 A CB -1.450 17.381 19.000 -0.282 0.000 0.823 309 A HN 0.593 nan 8.150 nan 0.000 0.451 310 Y N 0.946 121.175 120.300 -0.119 0.000 2.109 310 Y HA -0.133 4.417 4.550 -0.000 0.000 0.285 310 Y C 2.195 177.982 175.900 -0.187 0.000 1.131 310 Y CA 1.942 59.919 58.100 -0.205 0.000 1.121 310 Y CB -0.350 37.890 38.460 -0.367 0.000 0.987 310 Y HN 0.409 nan 8.280 nan 0.000 0.495 311 I N -2.330 118.303 120.570 0.105 0.000 2.439 311 I HA -0.148 4.022 4.170 -0.001 0.000 0.251 311 I C 1.532 177.700 176.117 0.085 0.000 1.139 311 I CA 1.107 62.455 61.300 0.081 0.000 1.438 311 I CB -0.502 37.505 38.000 0.013 0.000 1.085 311 I HN 0.157 nan 8.210 nan 0.000 0.427 312 L N 1.843 123.127 121.223 0.101 0.000 2.217 312 L HA -0.053 4.286 4.340 -0.001 0.000 0.211 312 L C 2.721 179.653 176.870 0.102 0.000 1.107 312 L CA 2.254 57.155 54.840 0.101 0.000 0.783 312 L CB -1.533 40.578 42.059 0.088 0.000 0.919 312 L HN 0.586 nan 8.230 nan 0.000 0.442 313 T N -5.229 109.400 114.554 0.125 0.000 3.051 313 T HA 0.037 4.386 4.350 -0.001 0.000 0.255 313 T C 0.919 175.675 174.700 0.093 0.000 1.085 313 T CA -0.095 62.081 62.100 0.127 0.000 1.109 313 T CB -0.204 68.763 68.868 0.165 0.000 0.921 313 T HN 0.145 nan 8.240 nan 0.000 0.488 314 H N 2.839 121.839 119.070 -0.117 0.000 2.546 314 H HA 0.440 4.996 4.556 -0.000 0.000 0.365 314 H C -1.986 173.289 175.328 -0.089 0.000 1.220 314 H CA -1.662 54.283 56.048 -0.171 0.000 1.386 314 H CB 0.375 29.890 29.762 -0.410 0.000 1.510 314 H HN 0.148 nan 8.280 nan 0.000 0.591 315 P HA 0.120 nan 4.420 nan 0.000 0.278 315 P C 0.183 177.511 177.300 0.048 0.000 1.270 315 P CA 0.342 63.440 63.100 -0.004 0.000 0.800 315 P CB 0.193 31.878 31.700 -0.026 0.000 1.142 316 G N -1.456 107.370 108.800 0.044 0.000 2.795 316 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.664 316 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.664 316 G C -0.822 174.121 174.900 0.072 0.000 1.381 316 G CA -0.534 44.605 45.100 0.064 0.000 0.853 316 G HN 0.633 nan 8.290 nan 0.000 0.545 317 T N 4.270 118.874 114.554 0.084 0.000 2.753 317 T HA 0.607 4.956 4.350 -0.001 0.000 0.297 317 T C -1.889 172.886 174.700 0.126 0.000 0.981 317 T CA -0.483 61.681 62.100 0.107 0.000 0.956 317 T CB 1.803 70.751 68.868 0.132 0.000 0.936 317 T HN 0.605 nan 8.240 nan 0.000 0.463 318 P HA 0.270 nan 4.420 nan 0.000 0.275 318 P C -0.661 176.746 177.300 0.178 0.000 1.228 318 P CA -0.493 62.695 63.100 0.146 0.000 0.786 318 P CB 0.790 32.567 31.700 0.128 0.000 0.927 319 C N 5.160 124.602 119.300 0.235 0.000 2.344 319 C HA 0.539 4.999 4.460 -0.001 0.000 0.326 319 C C 0.162 175.327 174.990 0.292 0.000 1.201 319 C CA -0.659 58.525 59.018 0.277 0.000 1.410 319 C CB -1.417 26.544 27.740 0.369 0.000 2.070 319 C HN 0.455 nan 8.230 nan 0.000 0.445 320 I N 5.007 125.721 120.570 0.240 0.000 2.612 320 I HA 0.393 4.562 4.170 -0.001 0.000 0.295 320 I C -0.238 175.958 176.117 0.132 0.000 1.011 320 I CA -0.253 61.179 61.300 0.219 0.000 1.326 320 I CB 0.985 38.994 38.000 0.014 0.000 1.427 320 I HN 0.541 nan 8.210 nan 0.000 0.537 321 F N 5.052 124.972 119.950 -0.050 0.000 2.444 321 F HA 0.263 4.789 4.527 -0.001 0.000 0.342 321 F C 0.536 176.138 175.800 -0.330 0.000 1.121 321 F CA -1.056 56.780 58.000 -0.274 0.000 0.997 321 F CB 0.744 39.610 39.000 -0.223 0.000 1.130 321 F HN 0.466 nan 8.300 nan 0.000 0.454 322 Y N 3.814 123.506 120.300 -1.014 0.000 1.980 322 Y HA -0.445 4.104 4.550 -0.001 0.000 0.249 322 Y C 1.882 177.595 175.900 -0.311 0.000 1.215 322 Y CA 2.770 60.557 58.100 -0.523 0.000 1.075 322 Y CB -0.460 37.795 38.460 -0.343 0.000 0.894 322 Y HN 0.719 nan 8.280 nan 0.000 0.503 323 D N -1.082 118.924 120.400 -0.656 0.000 2.160 323 D HA -0.269 4.370 4.640 -0.001 0.000 0.189 323 D C 1.951 178.032 176.300 -0.365 0.000 1.003 323 D CA 2.452 56.221 54.000 -0.385 0.000 0.846 323 D CB -0.757 39.729 40.800 -0.523 0.000 0.949 323 D HN 0.695 nan 8.370 nan 0.000 0.446 324 H N -1.675 117.084 119.070 -0.519 0.000 2.319 324 H HA -0.105 4.451 4.556 -0.001 0.000 0.299 324 H C 1.847 177.079 175.328 -0.160 0.000 1.092 324 H CA 1.019 56.764 56.048 -0.505 0.000 1.302 324 H CB -0.113 29.498 29.762 -0.252 0.000 1.373 324 H HN 0.103 nan 8.280 nan 0.000 0.497 325 F N 0.354 120.170 119.950 -0.223 0.000 2.037 325 F HA -0.120 4.407 4.527 -0.001 0.000 0.291 325 F C 1.821 177.387 175.800 -0.391 0.000 1.137 325 F CA 1.176 58.961 58.000 -0.358 0.000 1.178 325 F CB -0.490 38.261 39.000 -0.415 0.000 0.995 325 F HN -0.047 nan 8.300 nan 0.000 0.472 326 F N 0.595 120.450 119.950 -0.160 0.000 2.234 326 F HA -0.060 4.467 4.527 -0.001 0.000 0.296 326 F C 2.022 177.779 175.800 -0.072 0.000 1.089 326 F CA 1.275 59.110 58.000 -0.275 0.000 1.343 326 F CB -0.620 38.072 39.000 -0.513 0.000 1.040 326 F HN 0.027 nan 8.300 nan 0.000 0.498 327 D N -2.957 117.579 120.400 0.226 0.000 2.407 327 D HA -0.022 4.618 4.640 -0.001 0.000 0.208 327 D C 1.332 177.918 176.300 0.476 0.000 1.083 327 D CA 0.335 54.556 54.000 0.368 0.000 0.844 327 D CB -0.198 40.879 40.800 0.461 0.000 0.967 327 D HN 0.203 nan 8.370 nan 0.000 0.506 328 W N 0.770 122.123 121.300 0.089 0.000 3.220 328 W HA 0.377 5.037 4.660 -0.001 0.000 0.328 328 W C 1.330 177.884 176.519 0.057 0.000 1.205 328 W CA -0.083 57.326 57.345 0.106 0.000 1.773 328 W CB 0.127 29.691 29.460 0.173 0.000 1.086 328 W HN 0.037 nan 8.180 nan 0.000 0.622 329 G N 0.639 109.570 108.800 0.218 0.000 2.137 329 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.237 329 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.237 329 G C 0.358 175.298 174.900 0.066 0.000 1.002 329 G CA 0.198 45.356 45.100 0.096 0.000 0.702 329 G HN 0.132 nan 8.290 nan 0.000 0.515 330 L N 0.173 121.433 121.223 0.062 0.000 2.728 330 L HA 0.387 4.727 4.340 -0.001 0.000 0.238 330 L C 2.203 179.010 176.870 -0.104 0.000 1.143 330 L CA 1.074 55.925 54.840 0.019 0.000 0.937 330 L CB 0.273 42.379 42.059 0.078 0.000 1.225 330 L HN 0.389 nan 8.230 nan 0.000 0.507 331 K N 0.304 120.553 120.400 -0.253 0.000 2.089 331 K HA -0.267 4.053 4.320 -0.001 0.000 0.210 331 K C 1.565 177.993 176.600 -0.286 0.000 1.048 331 K CA 1.997 57.950 56.287 -0.556 0.000 0.926 331 K CB 0.369 32.449 32.500 -0.700 0.000 0.714 331 K HN 0.214 nan 8.250 nan 0.000 0.448 332 E N 0.603 120.704 120.200 -0.166 0.000 2.028 332 E HA -0.125 4.225 4.350 -0.001 0.000 0.190 332 E C 1.874 178.449 176.600 -0.042 0.000 0.984 332 E CA 1.572 57.919 56.400 -0.088 0.000 0.800 332 E CB -0.058 29.603 29.700 -0.065 0.000 0.758 332 E HN 0.406 nan 8.360 nan 0.000 0.448 333 E N 0.297 120.484 120.200 -0.022 0.000 2.153 333 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 333 E C 2.129 178.727 176.600 -0.003 0.000 0.988 333 E CA 0.729 57.140 56.400 0.019 0.000 0.811 333 E CB -0.182 29.564 29.700 0.077 0.000 0.746 333 E HN 0.257 nan 8.360 nan 0.000 0.466 334 I N 1.503 122.046 120.570 -0.045 0.000 2.226 334 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 334 I C 2.325 178.438 176.117 -0.007 0.000 1.100 334 I CA 1.014 62.261 61.300 -0.089 0.000 1.374 334 I CB -0.174 37.770 38.000 -0.092 0.000 1.057 334 I HN 0.058 nan 8.210 nan 0.000 0.413 335 D N 0.701 121.138 120.400 0.061 0.000 2.092 335 D HA -0.229 4.411 4.640 -0.001 0.000 0.193 335 D C 2.280 178.595 176.300 0.026 0.000 0.994 335 D CA 1.329 55.369 54.000 0.066 0.000 0.828 335 D CB -0.090 40.741 40.800 0.052 0.000 0.963 335 D HN 0.196 nan 8.370 nan 0.000 0.450 336 R N -0.079 120.433 120.500 0.019 0.000 2.091 336 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 336 R C 2.335 178.662 176.300 0.045 0.000 1.136 336 R CA 0.783 56.898 56.100 0.026 0.000 0.959 336 R CB -0.198 30.114 30.300 0.020 0.000 0.856 336 R HN 0.119 nan 8.270 nan 0.000 0.437 337 L N 0.298 121.548 121.223 0.044 0.000 2.046 337 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 337 L C 2.374 179.276 176.870 0.053 0.000 1.077 337 L CA 1.296 56.170 54.840 0.057 0.000 0.747 337 L CB -0.889 41.186 42.059 0.026 0.000 0.896 337 L HN 0.064 nan 8.230 nan 0.000 0.432 338 V N -1.379 118.549 119.914 0.024 0.000 2.343 338 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 338 V C 2.744 178.860 176.094 0.036 0.000 1.051 338 V CA 1.738 64.050 62.300 0.020 0.000 1.036 338 V CB -0.619 31.193 31.823 -0.018 0.000 0.654 338 V HN 0.517 nan 8.190 nan 0.000 0.451 339 S N -0.150 115.570 115.700 0.034 0.000 2.343 339 S HA -0.187 4.282 4.470 -0.001 0.000 0.219 339 S C 2.062 176.699 174.600 0.062 0.000 1.033 339 S CA 1.989 60.208 58.200 0.032 0.000 1.014 339 S CB -0.310 62.903 63.200 0.021 0.000 0.915 339 S HN 0.313 nan 8.310 nan 0.000 0.435 340 V N 2.877 122.854 119.914 0.104 0.000 2.277 340 V HA -0.280 3.839 4.120 -0.001 0.000 0.253 340 V C 2.710 178.960 176.094 0.260 0.000 1.067 340 V CA 2.569 64.995 62.300 0.209 0.000 1.047 340 V CB -1.019 30.920 31.823 0.194 0.000 0.649 340 V HN 0.551 nan 8.190 nan 0.000 0.447 341 R N 0.457 121.053 120.500 0.159 0.000 2.083 341 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 341 R C 2.405 178.783 176.300 0.130 0.000 1.137 341 R CA 2.387 58.572 56.100 0.143 0.000 0.951 341 R CB -0.511 29.850 30.300 0.101 0.000 0.851 341 R HN 0.734 nan 8.270 nan 0.000 0.434 342 T N -1.637 112.967 114.554 0.083 0.000 2.978 342 T HA -0.022 4.328 4.350 -0.001 0.000 0.262 342 T C 1.953 176.665 174.700 0.021 0.000 1.063 342 T CA 0.734 62.866 62.100 0.054 0.000 1.140 342 T CB -0.334 68.550 68.868 0.028 0.000 0.886 342 T HN 0.282 nan 8.240 nan 0.000 0.470 343 R N 0.900 121.387 120.500 -0.022 0.000 2.103 343 R HA -0.161 4.179 4.340 -0.001 0.000 0.242 343 R C 1.761 177.923 176.300 -0.230 0.000 1.142 343 R CA 1.644 57.648 56.100 -0.160 0.000 0.960 343 R CB -0.334 29.807 30.300 -0.265 0.000 0.858 343 R HN 0.551 nan 8.270 nan 0.000 0.439 344 H N -1.347 117.750 119.070 0.044 0.000 2.524 344 H HA 0.142 4.697 4.556 -0.001 0.000 0.280 344 H C 0.833 176.197 175.328 0.060 0.000 1.018 344 H CA 0.637 56.715 56.048 0.049 0.000 1.165 344 H CB 0.754 30.554 29.762 0.063 0.000 1.411 344 H HN 0.590 nan 8.280 nan 0.000 0.569 345 G N 1.721 110.600 108.800 0.133 0.000 2.203 345 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.263 345 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.263 345 G C 0.395 175.418 174.900 0.205 0.000 1.012 345 G CA 0.057 45.225 45.100 0.113 0.000 0.749 345 G HN 0.233 nan 8.290 nan 0.000 0.512 346 I N 0.748 121.451 120.570 0.222 0.000 2.892 346 I HA 0.393 4.563 4.170 -0.001 0.000 0.287 346 I C 0.948 177.229 176.117 0.273 0.000 1.205 346 I CA 0.616 62.051 61.300 0.224 0.000 1.409 346 I CB -0.178 37.901 38.000 0.132 0.000 1.367 346 I HN 0.698 nan 8.210 nan 0.000 0.597 347 H N 1.825 120.933 119.070 0.063 0.000 2.950 347 H HA 0.334 4.890 4.556 -0.000 0.000 0.307 347 H C 0.514 175.883 175.328 0.069 0.000 1.403 347 H CA -0.771 55.316 56.048 0.066 0.000 1.145 347 H CB 0.198 29.997 29.762 0.062 0.000 1.844 347 H HN 0.287 nan 8.280 nan 0.000 0.515 348 N N 0.245 118.957 118.700 0.020 0.000 1.643 348 N HA -0.321 4.419 4.740 -0.001 0.000 0.123 348 N C 0.589 176.032 175.510 -0.112 0.000 0.476 348 N CA 2.700 55.745 53.050 -0.008 0.000 0.796 348 N CB -0.378 38.176 38.487 0.112 0.000 0.712 348 N HN 0.830 nan 8.380 nan 0.000 1.360 349 E N -0.585 119.426 120.200 -0.315 0.000 2.558 349 E HA 0.255 4.604 4.350 -0.001 0.000 0.205 349 E C -0.524 175.863 176.600 -0.354 0.000 1.006 349 E CA -0.222 56.050 56.400 -0.215 0.000 0.961 349 E CB 0.469 30.184 29.700 0.025 0.000 1.044 349 E HN 0.165 nan 8.360 nan 0.000 0.465 350 S N 1.923 117.261 115.700 -0.603 0.000 2.561 350 S HA -0.083 4.386 4.470 -0.001 0.000 0.294 350 S C 0.324 174.861 174.600 -0.105 0.000 1.294 350 S CA 0.366 58.401 58.200 -0.275 0.000 1.055 350 S CB 0.427 63.514 63.200 -0.188 0.000 0.819 350 S HN 0.219 nan 8.310 nan 0.000 0.503 351 K N 1.829 122.209 120.400 -0.033 0.000 2.412 351 K HA 0.185 4.505 4.320 -0.001 0.000 0.281 351 K C -0.574 175.998 176.600 -0.046 0.000 1.027 351 K CA -0.303 55.975 56.287 -0.014 0.000 0.989 351 K CB 0.204 32.711 32.500 0.012 0.000 0.935 351 K HN 0.421 nan 8.250 nan 0.000 0.475 352 L N 3.439 124.634 121.223 -0.046 0.000 2.365 352 L HA 0.376 4.716 4.340 -0.001 0.000 0.273 352 L C -1.370 175.474 176.870 -0.044 0.000 1.000 352 L CA -0.111 54.673 54.840 -0.092 0.000 0.819 352 L CB 1.952 43.941 42.059 -0.116 0.000 1.284 352 L HN 0.739 nan 8.230 nan 0.000 0.418 353 Q N 4.217 123.977 119.800 -0.068 0.000 2.292 353 Q HA 0.563 4.902 4.340 -0.001 0.000 0.270 353 Q C -1.573 174.391 176.000 -0.061 0.000 1.024 353 Q CA -0.479 55.300 55.803 -0.040 0.000 0.768 353 Q CB 1.666 30.378 28.738 -0.044 0.000 1.250 353 Q HN 0.792 nan 8.270 nan 0.000 0.447 354 I N 5.484 126.045 120.570 -0.016 0.000 2.342 354 I HA 0.130 4.300 4.170 -0.001 0.000 0.291 354 I C 0.706 176.779 176.117 -0.073 0.000 1.010 354 I CA -0.027 61.249 61.300 -0.041 0.000 1.308 354 I CB 1.026 39.092 38.000 0.110 0.000 1.400 354 I HN 0.769 nan 8.210 nan 0.000 0.488 355 I N 3.675 124.158 120.570 -0.145 0.000 2.556 355 I HA 0.069 4.238 4.170 -0.001 0.000 0.251 355 I C 0.614 176.680 176.117 -0.084 0.000 1.105 355 I CA 0.727 61.957 61.300 -0.117 0.000 1.436 355 I CB 0.358 38.258 38.000 -0.166 0.000 1.139 355 I HN 0.576 nan 8.210 nan 0.000 0.438 356 E N 0.269 120.407 120.200 -0.103 0.000 2.343 356 E HA 0.661 5.010 4.350 -0.001 0.000 0.278 356 E C -1.489 175.129 176.600 0.029 0.000 0.910 356 E CA -0.640 55.745 56.400 -0.025 0.000 0.757 356 E CB 2.044 31.725 29.700 -0.031 0.000 1.218 356 E HN 0.090 nan 8.360 nan 0.000 0.435 357 A N 4.023 126.931 122.820 0.147 0.000 2.876 357 A HA 0.410 4.729 4.320 -0.001 0.000 0.309 357 A C -1.357 176.389 177.584 0.270 0.000 1.168 357 A CA -0.732 51.477 52.037 0.288 0.000 0.762 357 A CB 0.525 19.740 19.000 0.359 0.000 1.262 357 A HN 0.497 nan 8.150 nan 0.000 0.435 358 D N 1.318 121.861 120.400 0.238 0.000 2.392 358 D HA 0.664 5.304 4.640 -0.001 0.000 0.246 358 D C 1.498 177.984 176.300 0.310 0.000 1.013 358 D CA 0.260 54.404 54.000 0.240 0.000 0.993 358 D CB 2.155 43.044 40.800 0.149 0.000 1.219 358 D HN 0.379 nan 8.370 nan 0.000 0.538 359 A N 1.570 124.622 122.820 0.386 0.000 1.954 359 A HA -0.228 4.091 4.320 -0.001 0.000 0.222 359 A C 1.210 178.916 177.584 0.204 0.000 1.199 359 A CA 2.557 54.829 52.037 0.392 0.000 0.657 359 A CB -0.437 18.738 19.000 0.292 0.000 0.823 359 A HN 0.694 nan 8.150 nan 0.000 0.463 360 D N -2.405 118.093 120.400 0.163 0.000 2.462 360 D HA 0.368 5.008 4.640 -0.001 0.000 0.221 360 D C -0.158 176.221 176.300 0.133 0.000 1.173 360 D CA -0.164 53.913 54.000 0.129 0.000 0.831 360 D CB 0.251 41.118 40.800 0.110 0.000 1.001 360 D HN 0.324 nan 8.370 nan 0.000 0.499 361 L N 0.740 122.055 121.223 0.154 0.000 2.710 361 L HA 0.399 4.739 4.340 -0.001 0.000 0.262 361 L C -2.481 174.511 176.870 0.203 0.000 0.940 361 L CA -0.897 54.035 54.840 0.154 0.000 0.944 361 L CB 1.786 43.908 42.059 0.105 0.000 1.348 361 L HN -0.008 nan 8.230 nan 0.000 0.425 362 Y N 5.686 126.049 120.300 0.105 0.000 2.341 362 Y HA 0.797 5.347 4.550 -0.001 0.000 0.338 362 Y C -1.886 174.090 175.900 0.127 0.000 0.965 362 Y CA -0.962 57.207 58.100 0.115 0.000 1.108 362 Y CB 1.795 40.329 38.460 0.124 0.000 1.180 362 Y HN 0.736 nan 8.280 nan 0.000 0.458 363 L N 6.147 127.072 121.223 -0.497 0.000 2.409 363 L HA 0.966 5.306 4.340 -0.001 0.000 0.272 363 L C -1.559 175.009 176.870 -0.504 0.000 0.980 363 L CA -0.268 54.371 54.840 -0.335 0.000 0.826 363 L CB 1.592 43.538 42.059 -0.189 0.000 1.268 363 L HN 0.815 nan 8.230 nan 0.000 0.407 364 A N 3.840 126.438 122.820 -0.371 0.000 2.587 364 A HA 0.766 5.086 4.320 -0.001 0.000 0.293 364 A C -1.534 175.935 177.584 -0.191 0.000 1.087 364 A CA -0.589 51.259 52.037 -0.315 0.000 0.692 364 A CB 1.706 20.530 19.000 -0.294 0.000 1.291 364 A HN 0.672 nan 8.150 nan 0.000 0.407 365 E N 1.294 121.389 120.200 -0.177 0.000 2.224 365 E HA 0.527 4.877 4.350 -0.001 0.000 0.265 365 E C -1.440 175.084 176.600 -0.126 0.000 0.878 365 E CA -0.602 55.719 56.400 -0.132 0.000 0.759 365 E CB 0.985 30.611 29.700 -0.125 0.000 1.164 365 E HN 0.504 nan 8.360 nan 0.000 0.414 366 I N 3.781 124.289 120.570 -0.103 0.000 2.354 366 I HA 0.167 4.337 4.170 -0.001 0.000 0.292 366 I C 0.168 176.269 176.117 -0.028 0.000 0.989 366 I CA -0.351 60.886 61.300 -0.105 0.000 1.188 366 I CB 1.114 39.043 38.000 -0.119 0.000 1.342 366 I HN 0.760 nan 8.210 nan 0.000 0.457 367 D N 4.973 125.365 120.400 -0.014 0.000 2.845 367 D HA -0.218 4.421 4.640 -0.001 0.000 0.229 367 D C 1.475 177.803 176.300 0.047 0.000 1.170 367 D CA 1.713 55.731 54.000 0.030 0.000 0.717 367 D CB -0.689 40.148 40.800 0.062 0.000 1.073 367 D HN 1.127 nan 8.370 nan 0.000 0.424 368 G N -0.751 108.079 108.800 0.050 0.000 2.196 368 G HA2 -0.443 3.517 3.960 -0.001 0.000 0.268 368 G HA3 -0.443 3.517 3.960 -0.001 0.000 0.268 368 G C 1.065 176.048 174.900 0.138 0.000 0.975 368 G CA 1.142 46.299 45.100 0.094 0.000 0.648 368 G HN 0.553 nan 8.290 nan 0.000 0.538 369 K N -1.088 119.365 120.400 0.089 0.000 2.425 369 K HA 0.519 4.839 4.320 -0.001 0.000 0.201 369 K C 0.304 176.904 176.600 -0.000 0.000 1.128 369 K CA 0.408 56.704 56.287 0.015 0.000 1.000 369 K CB 1.554 34.039 32.500 -0.025 0.000 0.961 369 K HN 0.278 nan 8.250 nan 0.000 0.555 370 V N 2.013 121.963 119.914 0.060 0.000 2.925 370 V HA 0.468 4.588 4.120 -0.001 0.000 0.311 370 V C -1.076 175.082 176.094 0.108 0.000 1.104 370 V CA -0.867 61.474 62.300 0.069 0.000 0.954 370 V CB 2.558 34.349 31.823 -0.054 0.000 1.022 370 V HN 0.073 nan 8.190 nan 0.000 0.427 371 I N 2.959 123.629 120.570 0.165 0.000 2.569 371 I HA 0.557 4.726 4.170 -0.001 0.000 0.290 371 I C -1.138 175.155 176.117 0.294 0.000 1.088 371 I CA -0.880 60.475 61.300 0.093 0.000 1.047 371 I CB 2.266 40.177 38.000 -0.149 0.000 1.237 371 I HN 0.374 nan 8.210 nan 0.000 0.421 372 V N 7.183 127.224 119.914 0.211 0.000 2.540 372 V HA 0.535 4.655 4.120 -0.001 0.000 0.302 372 V C -0.779 175.488 176.094 0.287 0.000 1.035 372 V CA -0.360 62.116 62.300 0.294 0.000 0.873 372 V CB 1.840 33.836 31.823 0.288 0.000 0.992 372 V HN 0.680 nan 8.190 nan 0.000 0.428 373 K N 7.456 128.083 120.400 0.380 0.000 2.376 373 K HA 0.567 4.887 4.320 -0.001 0.000 0.257 373 K C -1.880 174.913 176.600 0.322 0.000 0.939 373 K CA -0.499 55.986 56.287 0.330 0.000 0.809 373 K CB 1.589 34.361 32.500 0.454 0.000 1.121 373 K HN 0.745 nan 8.250 nan 0.000 0.425 374 L N 2.318 123.737 121.223 0.327 0.000 2.342 374 L HA 0.772 5.111 4.340 -0.001 0.000 0.271 374 L C 0.305 177.316 176.870 0.235 0.000 1.008 374 L CA -0.813 54.208 54.840 0.302 0.000 0.818 374 L CB 2.040 44.286 42.059 0.312 0.000 1.296 374 L HN 0.977 nan 8.230 nan 0.000 0.427 375 G N 1.993 110.905 108.800 0.187 0.000 2.334 375 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.566 375 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.566 375 G C -2.880 172.097 174.900 0.129 0.000 1.413 375 G CA -0.556 44.633 45.100 0.148 0.000 0.993 375 G HN 0.404 nan 8.290 nan 0.000 0.642 376 P HA 0.108 nan 4.420 nan 0.000 0.251 376 P C 0.681 178.053 177.300 0.121 0.000 1.223 376 P CA -0.102 63.064 63.100 0.110 0.000 0.796 376 P CB 0.238 31.998 31.700 0.100 0.000 1.068 377 R N 0.641 121.213 120.500 0.120 0.000 2.549 377 R HA -0.140 4.199 4.340 -0.001 0.000 0.336 377 R C 0.983 177.356 176.300 0.121 0.000 0.891 377 R CA 0.144 56.319 56.100 0.125 0.000 1.102 377 R CB -1.296 29.067 30.300 0.105 0.000 0.899 377 R HN 0.086 nan 8.270 nan 0.000 0.407 378 Y N 3.551 123.882 120.300 0.052 0.000 2.070 378 Y HA -0.176 4.373 4.550 -0.001 0.000 0.279 378 Y C 0.986 176.911 175.900 0.043 0.000 1.134 378 Y CA 2.385 60.512 58.100 0.045 0.000 1.113 378 Y CB 0.083 38.563 38.460 0.032 0.000 0.981 378 Y HN 0.773 nan 8.280 nan 0.000 0.487 379 D N 1.013 121.580 120.400 0.278 0.000 2.982 379 D HA -0.058 4.581 4.640 -0.001 0.000 0.238 379 D C 1.591 177.922 176.300 0.050 0.000 1.168 379 D CA 0.263 54.372 54.000 0.181 0.000 0.947 379 D CB -0.104 40.816 40.800 0.199 0.000 1.147 379 D HN 0.351 nan 8.370 nan 0.000 0.450 380 V N 1.316 121.226 119.914 -0.006 0.000 2.427 380 V HA -0.107 4.013 4.120 -0.001 0.000 0.248 380 V C 2.005 178.046 176.094 -0.089 0.000 1.051 380 V CA 2.199 64.477 62.300 -0.037 0.000 1.048 380 V CB -0.649 31.171 31.823 -0.006 0.000 0.666 380 V HN 0.493 nan 8.190 nan 0.000 0.456 381 G N 1.586 110.341 108.800 -0.076 0.000 3.652 381 G HA2 -0.589 3.370 3.960 -0.001 0.000 0.270 381 G HA3 -0.589 3.370 3.960 -0.001 0.000 0.270 381 G C 1.033 175.858 174.900 -0.125 0.000 0.886 381 G CA 1.937 46.989 45.100 -0.080 0.000 0.746 381 G HN 0.912 nan 8.290 nan 0.000 1.316 382 N N 0.435 119.085 118.700 -0.084 0.000 2.310 382 N HA -0.128 4.612 4.740 -0.001 0.000 0.193 382 N C 2.132 177.563 175.510 -0.132 0.000 1.001 382 N CA 1.604 54.599 53.050 -0.090 0.000 0.890 382 N CB -0.284 38.170 38.487 -0.055 0.000 0.972 382 N HN 0.506 nan 8.380 nan 0.000 0.445 383 L N 0.202 121.321 121.223 -0.174 0.000 2.375 383 L HA 0.195 4.534 4.340 -0.001 0.000 0.215 383 L C 0.729 177.399 176.870 -0.333 0.000 1.108 383 L CA -0.040 54.672 54.840 -0.213 0.000 0.830 383 L CB -0.083 41.861 42.059 -0.192 0.000 0.959 383 L HN 0.338 nan 8.230 nan 0.000 0.457 384 I N -2.537 117.757 120.570 -0.459 0.000 2.331 384 I HA 0.522 4.691 4.170 -0.001 0.000 0.292 384 I C -2.421 173.415 176.117 -0.468 0.000 0.998 384 I CA -2.011 58.884 61.300 -0.674 0.000 1.267 384 I CB 0.380 37.650 38.000 -1.217 0.000 1.386 384 I HN -0.215 nan 8.210 nan 0.000 0.476 385 P HA 0.342 nan 4.420 nan 0.000 0.277 385 P C -0.007 177.351 177.300 0.097 0.000 1.276 385 P CA -0.476 62.555 63.100 -0.115 0.000 0.788 385 P CB 0.343 32.021 31.700 -0.036 0.000 1.114 386 G N -0.939 107.931 108.800 0.118 0.000 2.365 386 G HA2 0.395 4.354 3.960 -0.001 0.000 0.249 386 G HA3 0.395 4.354 3.960 -0.001 0.000 0.249 386 G C 0.525 175.534 174.900 0.183 0.000 1.288 386 G CA 0.158 45.332 45.100 0.123 0.000 0.887 386 G HN 0.883 nan 8.290 nan 0.000 0.524 387 G N 0.278 109.159 108.800 0.134 0.000 2.356 387 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.233 387 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.233 387 G C -0.322 174.523 174.900 -0.091 0.000 1.105 387 G CA -0.309 44.798 45.100 0.011 0.000 0.861 387 G HN 0.748 nan 8.290 nan 0.000 0.493 388 F N 0.209 120.191 119.950 0.054 0.000 2.671 388 F HA 0.478 5.005 4.527 -0.000 0.000 0.332 388 F C 0.384 176.326 175.800 0.236 0.000 1.189 388 F CA -0.806 57.266 58.000 0.120 0.000 0.988 388 F CB 1.752 40.776 39.000 0.040 0.000 1.258 388 F HN -0.023 nan 8.300 nan 0.000 0.471 389 K N 1.926 122.537 120.400 0.352 0.000 2.098 389 K HA 0.550 4.870 4.320 -0.001 0.000 0.258 389 K C -0.818 175.957 176.600 0.290 0.000 0.973 389 K CA -0.938 55.518 56.287 0.282 0.000 0.898 389 K CB 2.652 35.240 32.500 0.146 0.000 1.057 389 K HN 0.374 nan 8.250 nan 0.000 0.447 390 V N 2.571 122.544 119.914 0.099 0.000 2.530 390 V HA 0.164 4.284 4.120 -0.001 0.000 0.282 390 V C 0.710 176.762 176.094 -0.069 0.000 1.048 390 V CA 0.510 62.674 62.300 -0.227 0.000 0.997 390 V CB 0.894 32.481 31.823 -0.393 0.000 0.987 390 V HN 0.976 nan 8.190 nan 0.000 0.477 391 A N 5.760 128.542 122.820 -0.064 0.000 1.924 391 A HA 0.795 5.114 4.320 -0.001 0.000 0.211 391 A C 0.955 178.532 177.584 -0.012 0.000 1.198 391 A CA 0.859 52.907 52.037 0.017 0.000 0.657 391 A CB -0.020 19.030 19.000 0.084 0.000 0.852 391 A HN 1.597 nan 8.150 nan 0.000 0.454 392 A N -1.232 121.552 122.820 -0.060 0.000 2.606 392 A HA 0.717 5.037 4.320 -0.001 0.000 0.293 392 A C -0.838 176.615 177.584 -0.219 0.000 1.082 392 A CA -0.057 51.917 52.037 -0.105 0.000 0.685 392 A CB 0.772 19.797 19.000 0.041 0.000 1.284 392 A HN 1.179 nan 8.150 nan 0.000 0.408 393 H N -1.843 116.986 119.070 -0.401 0.000 3.003 393 H HA 0.847 5.402 4.556 -0.001 0.000 0.327 393 H C -0.174 174.720 175.328 -0.723 0.000 1.353 393 H CA -0.328 55.284 56.048 -0.726 0.000 1.142 393 H CB 0.853 30.327 29.762 -0.481 0.000 1.864 393 H HN 1.756 nan 8.280 nan 0.000 0.529 394 G N 0.164 108.482 108.800 -0.803 0.000 2.529 394 G HA2 0.039 3.999 3.960 -0.001 0.000 0.238 394 G HA3 0.039 3.999 3.960 -0.001 0.000 0.238 394 G C -0.274 174.551 174.900 -0.125 0.000 1.207 394 G CA -0.293 44.607 45.100 -0.334 0.000 0.928 394 G HN 0.585 nan 8.290 nan 0.000 0.495 395 N N -0.021 118.750 118.700 0.120 0.000 2.192 395 N HA -0.011 4.729 4.740 -0.001 0.000 0.188 395 N C -0.019 175.582 175.510 0.152 0.000 1.013 395 N CA 1.841 54.978 53.050 0.145 0.000 0.863 395 N CB 0.210 38.805 38.487 0.179 0.000 0.990 395 N HN 0.339 nan 8.380 nan 0.000 0.430 396 D N -2.088 118.448 120.400 0.226 0.000 4.082 396 D HA 0.063 4.703 4.640 -0.001 0.000 0.255 396 D C -1.538 174.927 176.300 0.276 0.000 1.427 396 D CA -0.203 53.906 54.000 0.182 0.000 0.804 396 D CB -0.131 40.765 40.800 0.161 0.000 1.364 396 D HN 0.301 nan 8.370 nan 0.000 0.809 397 Y N -0.886 119.462 120.300 0.079 0.000 2.592 397 Y HA 0.787 5.337 4.550 -0.001 0.000 0.334 397 Y C -2.070 173.847 175.900 0.027 0.000 1.136 397 Y CA -1.157 56.990 58.100 0.079 0.000 1.042 397 Y CB 1.048 39.557 38.460 0.081 0.000 1.325 397 Y HN 0.008 nan 8.280 nan 0.000 0.457 398 A N 2.098 124.873 122.820 -0.075 0.000 2.566 398 A HA 0.716 5.035 4.320 -0.001 0.000 0.297 398 A C -2.082 175.326 177.584 -0.293 0.000 1.059 398 A CA -0.244 51.564 52.037 -0.381 0.000 0.691 398 A CB 1.431 20.075 19.000 -0.592 0.000 1.282 398 A HN 2.024 nan 8.150 nan 0.000 0.401 399 V N 2.128 121.848 119.914 -0.324 0.000 2.735 399 V HA 0.870 4.990 4.120 -0.001 0.000 0.310 399 V C -1.366 174.576 176.094 -0.253 0.000 1.061 399 V CA -0.769 61.483 62.300 -0.080 0.000 0.913 399 V CB 1.598 33.495 31.823 0.123 0.000 1.005 399 V HN 0.856 nan 8.190 nan 0.000 0.428 400 W N 3.275 124.633 121.300 0.097 0.000 2.647 400 W HA 0.683 5.342 4.660 -0.001 0.000 0.353 400 W C -0.360 176.293 176.519 0.223 0.000 1.080 400 W CA -0.491 56.950 57.345 0.160 0.000 1.208 400 W CB 2.136 31.696 29.460 0.167 0.000 1.396 400 W HN 0.831 nan 8.180 nan 0.000 0.573 401 E N 0.636 121.115 120.200 0.465 0.000 2.293 401 E HA 0.358 4.707 4.350 -0.001 0.000 0.270 401 E C -1.216 175.443 176.600 0.098 0.000 0.879 401 E CA -1.113 55.425 56.400 0.231 0.000 0.756 401 E CB 2.608 32.417 29.700 0.183 0.000 1.208 401 E HN 0.217 nan 8.360 nan 0.000 0.428 402 K N 4.637 124.853 120.400 -0.307 0.000 2.382 402 K HA 0.120 4.440 4.320 -0.001 0.000 0.286 402 K C 0.807 177.268 176.600 -0.231 0.000 1.062 402 K CA -0.292 55.528 56.287 -0.779 0.000 1.000 402 K CB -0.201 31.851 32.500 -0.747 0.000 0.954 402 K HN 0.597 nan 8.250 nan 0.000 0.470 403 I N 0.000 120.440 120.570 -0.217 0.000 2.984 403 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 403 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 403 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 403 I HN 0.000 nan 8.210 nan 0.000 0.494