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 3n0e_1_A DATA FIRST_RESID 20 DATA SEQUENCE GGQQMGRGSE FVKPNYALKF TLAGHTKAVS SVKFSPNGEW LASSSADKLI DATA SEQUENCE KIWGAYDGKF EKTISGHKLG ISDVAWSSDS NLLVSASDDK TLKIWDVSSG DATA SEQUENCE KCLKTLKGHS NYVFCCNFNP QSNLIVSGSF DESVRIWDVK TGKCLKTLPA DATA SEQUENCE HSDPVSAVHF NRDGSLIVSS SYDGLCRIWD TASGQCLKTL IDDDNPPVSF DATA SEQUENCE VKFSPNGKYI LAATLDNTLK LWDYSKGKCL KTYTGHKNEK YCIFANFSVT DATA SEQUENCE GGKWIVSGSE DNLVYIWNLQ TKEIVQKLQG HTDVVISTAC HPTENIIASA DATA SEQUENCE ALENDKTIKL YKSDC 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 20 G C 0.000 175.010 174.900 0.183 0.000 0.946 20 G CA 0.000 45.170 45.100 0.117 0.000 0.502 21 G N 0.275 109.196 108.800 0.200 0.000 2.349 21 G HA2 0.331 4.287 3.960 -0.006 0.000 0.232 21 G HA3 0.331 4.287 3.960 -0.006 0.000 0.232 21 G C -0.038 175.044 174.900 0.303 0.000 1.240 21 G CA 0.476 45.749 45.100 0.289 0.000 0.870 21 G HN 0.481 nan 8.290 nan 0.000 0.528 22 Q N 0.308 120.300 119.800 0.319 0.000 2.309 22 Q HA 0.303 4.639 4.340 -0.006 0.000 0.264 22 Q C -0.197 175.843 176.000 0.067 0.000 1.008 22 Q CA -0.712 55.212 55.803 0.202 0.000 0.853 22 Q CB 1.304 30.147 28.738 0.176 0.000 1.314 22 Q HN 0.626 nan 8.270 nan 0.000 0.448 23 Q N 4.229 124.022 119.800 -0.012 0.000 2.361 23 Q HA 0.189 4.526 4.340 -0.006 0.000 0.250 23 Q C -0.509 175.446 176.000 -0.075 0.000 1.023 23 Q CA -0.004 55.746 55.803 -0.089 0.000 0.915 23 Q CB 0.590 29.267 28.738 -0.102 0.000 1.238 23 Q HN 0.708 nan 8.270 nan 0.000 0.451 24 M N 0.968 120.526 119.600 -0.071 0.000 2.297 24 M HA 0.416 4.892 4.480 -0.006 0.000 0.211 24 M C 1.004 177.266 176.300 -0.064 0.000 0.897 24 M CA -0.300 54.962 55.300 -0.063 0.000 1.820 24 M CB -0.258 32.315 32.600 -0.045 0.000 1.104 24 M HN 0.631 nan 8.290 nan 0.000 0.886 25 G N -0.195 108.576 108.800 -0.048 0.000 2.563 25 G HA2 0.314 4.270 3.960 -0.006 0.000 0.283 25 G HA3 0.314 4.270 3.960 -0.006 0.000 0.283 25 G C -0.568 174.303 174.900 -0.047 0.000 1.309 25 G CA -0.573 44.502 45.100 -0.042 0.000 1.022 25 G HN 0.509 nan 8.290 nan 0.000 0.501 26 R N -0.538 119.940 120.500 -0.037 0.000 2.504 26 R HA 0.286 4.622 4.340 -0.006 0.000 0.291 26 R C 1.398 177.681 176.300 -0.028 0.000 0.974 26 R CA 1.434 57.513 56.100 -0.035 0.000 1.077 26 R CB -0.221 30.066 30.300 -0.022 0.000 0.926 26 R HN 1.209 nan 8.270 nan 0.000 0.407 27 G N 2.352 111.131 108.800 -0.034 0.000 2.162 27 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.260 27 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.260 27 G C 0.011 174.905 174.900 -0.009 0.000 0.976 27 G CA 0.439 45.532 45.100 -0.012 0.000 0.655 27 G HN 0.573 nan 8.290 nan 0.000 0.533 28 S N -0.060 115.614 115.700 -0.042 0.000 2.422 28 S HA 0.407 4.873 4.470 -0.006 0.000 0.226 28 S C 0.831 175.358 174.600 -0.122 0.000 1.242 28 S CA -0.181 58.000 58.200 -0.032 0.000 1.231 28 S CB 0.898 64.092 63.200 -0.010 0.000 1.067 28 S HN 0.353 nan 8.310 nan 0.000 0.462 29 E N 0.740 120.772 120.200 -0.280 0.000 2.358 29 E HA 0.107 4.453 4.350 -0.006 0.000 0.195 29 E C -0.448 175.646 176.600 -0.844 0.000 1.010 29 E CA 0.796 56.802 56.400 -0.657 0.000 0.856 29 E CB 0.063 29.178 29.700 -0.975 0.000 0.795 29 E HN 0.535 nan 8.360 nan 0.000 0.504 30 F N -0.256 119.729 119.950 0.057 0.000 2.584 30 F HA 0.287 4.810 4.527 -0.006 0.000 0.328 30 F C -0.543 175.312 175.800 0.091 0.000 1.407 30 F CA -0.892 57.151 58.000 0.072 0.000 1.145 30 F CB 0.711 39.742 39.000 0.051 0.000 1.440 30 F HN -0.341 nan 8.300 nan 0.000 0.580 31 V N 2.366 122.418 119.914 0.231 0.000 2.455 31 V HA 0.256 4.372 4.120 -0.006 0.000 0.273 31 V C 0.112 176.419 176.094 0.355 0.000 1.045 31 V CA -0.306 62.153 62.300 0.266 0.000 0.976 31 V CB 1.347 33.324 31.823 0.257 0.000 0.993 31 V HN 0.454 nan 8.190 nan 0.000 0.475 32 K N 6.733 127.251 120.400 0.196 0.000 2.324 32 K HA 0.561 4.878 4.320 -0.006 0.000 0.253 32 K C -2.612 173.916 176.600 -0.120 0.000 0.932 32 K CA -1.918 54.368 56.287 -0.003 0.000 0.799 32 K CB 2.363 34.843 32.500 -0.033 0.000 1.154 32 K HN 0.386 nan 8.250 nan 0.000 0.425 33 P HA 0.098 nan 4.420 nan 0.000 0.272 33 P C -0.898 176.261 177.300 -0.236 0.000 1.223 33 P CA -0.245 62.655 63.100 -0.334 0.000 0.784 33 P CB 0.504 31.824 31.700 -0.633 0.000 0.923 34 N N 0.203 118.764 118.700 -0.231 0.000 2.553 34 N HA 0.054 4.791 4.740 -0.006 0.000 0.298 34 N C -0.803 174.616 175.510 -0.152 0.000 1.596 34 N CA -0.751 52.201 53.050 -0.163 0.000 0.910 34 N CB -1.012 37.404 38.487 -0.118 0.000 1.336 34 N HN 0.190 nan 8.380 nan 0.000 0.497 35 Y N 1.337 121.582 120.300 -0.093 0.000 2.969 35 Y HA 0.159 4.704 4.550 -0.009 0.000 0.339 35 Y C 1.002 176.922 175.900 0.034 0.000 1.272 35 Y CA 0.640 58.725 58.100 -0.024 0.000 1.577 35 Y CB 0.386 38.801 38.460 -0.074 0.000 1.234 35 Y HN 0.421 nan 8.280 nan 0.000 0.590 36 A N 4.296 127.246 122.820 0.218 0.000 2.398 36 A HA 0.537 4.853 4.320 -0.006 0.000 0.301 36 A C -1.370 176.279 177.584 0.109 0.000 1.041 36 A CA -0.948 51.184 52.037 0.157 0.000 0.711 36 A CB 1.004 20.013 19.000 0.016 0.000 1.240 36 A HN 0.673 nan 8.150 nan 0.000 0.420 37 L N 1.990 123.203 121.223 -0.015 0.000 2.540 37 L HA 0.190 4.526 4.340 -0.006 0.000 0.276 37 L C 0.784 177.437 176.870 -0.361 0.000 1.212 37 L CA 1.015 55.572 54.840 -0.471 0.000 0.893 37 L CB 0.173 41.921 42.059 -0.519 0.000 1.138 37 L HN 0.763 nan 8.230 nan 0.000 0.491 38 K N 4.379 124.504 120.400 -0.458 0.000 2.362 38 K HA 0.299 4.615 4.320 -0.006 0.000 0.203 38 K C -0.433 175.579 176.600 -0.980 0.000 1.198 38 K CA 0.719 56.569 56.287 -0.728 0.000 0.908 38 K CB 0.295 32.301 32.500 -0.823 0.000 1.236 38 K HN 0.437 nan 8.250 nan 0.000 0.487 39 F N 0.503 120.370 119.950 -0.139 0.000 2.576 39 F HA 0.403 4.926 4.527 -0.007 0.000 0.313 39 F C -0.173 175.515 175.800 -0.188 0.000 1.078 39 F CA -0.866 57.061 58.000 -0.121 0.000 0.921 39 F CB 2.023 40.987 39.000 -0.060 0.000 1.232 39 F HN -0.379 nan 8.300 nan 0.000 0.459 40 T N 3.506 118.077 114.554 0.027 0.000 2.812 40 T HA 0.599 4.945 4.350 -0.006 0.000 0.282 40 T C -1.068 173.572 174.700 -0.101 0.000 0.990 40 T CA -0.438 61.611 62.100 -0.084 0.000 0.960 40 T CB 0.976 69.778 68.868 -0.110 0.000 0.948 40 T HN 0.168 nan 8.240 nan 0.000 0.438 41 L N 3.370 124.448 121.223 -0.242 0.000 2.272 41 L HA 0.768 5.104 4.340 -0.006 0.000 0.289 41 L C 0.138 176.762 176.870 -0.409 0.000 1.032 41 L CA -0.455 54.081 54.840 -0.506 0.000 0.810 41 L CB 0.893 42.308 42.059 -1.072 0.000 1.205 41 L HN 0.810 nan 8.230 nan 0.000 0.422 42 A N 1.799 124.515 122.820 -0.173 0.000 2.371 42 A HA 0.863 5.179 4.320 -0.006 0.000 0.311 42 A C 0.514 178.184 177.584 0.143 0.000 1.068 42 A CA 0.374 52.412 52.037 0.002 0.000 0.744 42 A CB 1.644 20.645 19.000 0.002 0.000 1.239 42 A HN 0.840 nan 8.150 nan 0.000 0.435 43 G N 0.327 109.192 108.800 0.108 0.000 3.847 43 G HA2 0.036 3.992 3.960 -0.006 0.000 0.189 43 G HA3 0.036 3.992 3.960 -0.006 0.000 0.189 43 G C 0.072 174.952 174.900 -0.034 0.000 0.907 43 G CA -0.394 44.703 45.100 -0.007 0.000 0.893 43 G HN 0.757 nan 8.290 nan 0.000 0.379 44 H N 2.001 121.143 119.070 0.120 0.000 3.001 44 H HA 0.240 4.791 4.556 -0.007 0.000 0.334 44 H C 1.449 176.793 175.328 0.027 0.000 1.034 44 H CA 1.439 57.528 56.048 0.068 0.000 1.420 44 H CB 1.420 31.233 29.762 0.084 0.000 1.405 44 H HN 0.317 nan 8.280 nan 0.000 0.593 45 T N 0.464 115.101 114.554 0.137 0.000 3.145 45 T HA 0.297 4.644 4.350 -0.006 0.000 0.255 45 T C 0.511 175.246 174.700 0.058 0.000 1.039 45 T CA -0.211 61.930 62.100 0.068 0.000 0.928 45 T CB 0.622 69.510 68.868 0.032 0.000 1.029 45 T HN 0.410 nan 8.240 nan 0.000 0.554 46 K N -0.018 120.425 120.400 0.072 0.000 2.373 46 K HA 0.729 5.045 4.320 -0.006 0.000 0.274 46 K C -0.837 175.764 176.600 0.003 0.000 1.024 46 K CA -1.094 55.209 56.287 0.027 0.000 0.867 46 K CB 1.024 33.529 32.500 0.008 0.000 1.524 46 K HN 0.060 nan 8.250 nan 0.000 0.406 47 A N 1.113 123.917 122.820 -0.028 0.000 2.584 47 A HA 0.176 4.492 4.320 -0.006 0.000 0.239 47 A C 0.008 177.523 177.584 -0.115 0.000 1.043 47 A CA 0.020 52.022 52.037 -0.058 0.000 0.756 47 A CB -0.341 18.627 19.000 -0.052 0.000 0.963 47 A HN 0.312 nan 8.150 nan 0.000 0.511 48 V N 3.200 123.036 119.914 -0.130 0.000 2.607 48 V HA 0.341 4.458 4.120 -0.006 0.000 0.289 48 V C 1.313 177.325 176.094 -0.138 0.000 1.053 48 V CA 0.646 62.823 62.300 -0.204 0.000 0.996 48 V CB 1.319 33.053 31.823 -0.147 0.000 0.995 48 V HN 1.226 nan 8.190 nan 0.000 0.476 49 S N 1.448 117.065 115.700 -0.138 0.000 2.665 49 S HA 0.253 4.719 4.470 -0.006 0.000 0.240 49 S C 0.628 175.249 174.600 0.036 0.000 1.081 49 S CA 0.226 58.398 58.200 -0.046 0.000 0.887 49 S CB 0.606 63.764 63.200 -0.070 0.000 0.805 49 S HN 0.650 nan 8.310 nan 0.000 0.486 50 S N 0.592 116.240 115.700 -0.086 0.000 2.543 50 S HA 0.647 5.113 4.470 -0.006 0.000 0.271 50 S C -1.446 173.013 174.600 -0.236 0.000 1.148 50 S CA -0.355 57.687 58.200 -0.264 0.000 0.914 50 S CB 1.716 64.782 63.200 -0.224 0.000 1.096 50 S HN 1.050 nan 8.310 nan 0.000 0.471 51 V N 2.197 121.920 119.914 -0.319 0.000 2.588 51 V HA 0.833 4.949 4.120 -0.006 0.000 0.304 51 V C -1.260 174.717 176.094 -0.195 0.000 1.042 51 V CA -0.757 61.427 62.300 -0.192 0.000 0.877 51 V CB 1.837 33.562 31.823 -0.165 0.000 0.996 51 V HN 0.736 nan 8.190 nan 0.000 0.425 52 K N 3.811 124.175 120.400 -0.060 0.000 2.464 52 K HA 0.565 4.881 4.320 -0.006 0.000 0.253 52 K C -1.366 175.318 176.600 0.139 0.000 0.933 52 K CA -0.362 55.984 56.287 0.099 0.000 0.801 52 K CB 2.701 35.371 32.500 0.284 0.000 1.271 52 K HN 0.697 nan 8.250 nan 0.000 0.430 53 F N 1.607 121.657 119.950 0.167 0.000 2.443 53 F HA 0.032 4.553 4.527 -0.011 0.000 0.353 53 F C 1.577 177.178 175.800 -0.332 0.000 1.101 53 F CA 0.019 58.003 58.000 -0.027 0.000 1.226 53 F CB 0.733 39.620 39.000 -0.187 0.000 1.140 53 F HN 0.426 nan 8.300 nan 0.000 0.557 54 S N 3.294 118.557 115.700 -0.728 0.000 2.568 54 S HA 0.111 4.577 4.470 -0.006 0.000 0.282 54 S C -1.933 172.317 174.600 -0.584 0.000 1.338 54 S CA -1.090 56.222 58.200 -1.479 0.000 1.045 54 S CB 0.990 63.138 63.200 -1.753 0.000 0.873 54 S HN 0.404 nan 8.310 nan 0.000 0.516 55 P HA -0.119 nan 4.420 nan 0.000 0.221 55 P C 0.870 178.058 177.300 -0.186 0.000 1.145 55 P CA 1.159 64.144 63.100 -0.193 0.000 0.795 55 P CB -0.210 31.430 31.700 -0.100 0.000 0.775 56 N N -1.246 117.322 118.700 -0.221 0.000 2.398 56 N HA 0.051 4.787 4.740 -0.006 0.000 0.188 56 N C 1.297 176.711 175.510 -0.159 0.000 1.122 56 N CA 0.738 53.698 53.050 -0.150 0.000 0.866 56 N CB -1.253 37.165 38.487 -0.115 0.000 0.970 56 N HN 0.115 nan 8.380 nan 0.000 0.462 57 G N 0.237 108.864 108.800 -0.288 0.000 2.186 57 G HA2 -0.338 3.618 3.960 -0.006 0.000 0.266 57 G HA3 -0.338 3.618 3.960 -0.006 0.000 0.266 57 G C 0.832 175.601 174.900 -0.217 0.000 0.982 57 G CA 0.668 45.536 45.100 -0.387 0.000 0.670 57 G HN 0.416 nan 8.290 nan 0.000 0.533 58 E N -1.222 118.778 120.200 -0.333 0.000 2.299 58 E HA 0.102 4.448 4.350 -0.006 0.000 0.193 58 E C 0.651 176.745 176.600 -0.844 0.000 0.998 58 E CA 0.568 56.589 56.400 -0.633 0.000 0.851 58 E CB 0.159 29.299 29.700 -0.934 0.000 0.795 58 E HN 0.753 nan 8.360 nan 0.000 0.492 59 W N -0.208 121.029 121.300 -0.104 0.000 3.031 59 W HA 0.465 5.117 4.660 -0.013 0.000 0.337 59 W C -0.936 175.607 176.519 0.040 0.000 1.187 59 W CA -1.057 56.279 57.345 -0.015 0.000 1.166 59 W CB 1.004 30.464 29.460 -0.001 0.000 1.437 59 W HN -0.238 nan 8.180 nan 0.000 0.551 60 L N 2.585 124.069 121.223 0.435 0.000 2.376 60 L HA 0.852 5.188 4.340 -0.006 0.000 0.275 60 L C -0.546 176.582 176.870 0.431 0.000 0.987 60 L CA -0.563 54.399 54.840 0.203 0.000 0.828 60 L CB 1.052 43.022 42.059 -0.148 0.000 1.249 60 L HN 0.485 nan 8.230 nan 0.000 0.409 61 A N 3.439 126.529 122.820 0.451 0.000 2.301 61 A HA 0.813 5.129 4.320 -0.006 0.000 0.312 61 A C -0.338 177.329 177.584 0.138 0.000 1.182 61 A CA -0.027 52.139 52.037 0.215 0.000 0.826 61 A CB 0.734 19.649 19.000 -0.141 0.000 1.134 61 A HN 0.863 nan 8.150 nan 0.000 0.501 62 S N 1.314 117.135 115.700 0.200 0.000 2.526 62 S HA 0.810 5.277 4.470 -0.006 0.000 0.293 62 S C -0.222 174.447 174.600 0.114 0.000 1.092 62 S CA -0.022 58.288 58.200 0.185 0.000 0.980 62 S CB 1.541 64.994 63.200 0.422 0.000 1.048 62 S HN 1.617 nan 8.310 nan 0.000 0.483 63 S N 0.919 116.604 115.700 -0.026 0.000 2.648 63 S HA 0.913 5.379 4.470 -0.006 0.000 0.305 63 S C -0.345 174.110 174.600 -0.242 0.000 1.094 63 S CA -0.439 57.715 58.200 -0.077 0.000 0.983 63 S CB 1.452 64.620 63.200 -0.053 0.000 1.101 63 S HN 1.804 nan 8.310 nan 0.000 0.514 64 S N -0.318 115.249 115.700 -0.222 0.000 2.587 64 S HA 0.625 5.091 4.470 -0.006 0.000 0.269 64 S C 0.445 174.968 174.600 -0.127 0.000 1.154 64 S CA -0.273 57.759 58.200 -0.280 0.000 0.824 64 S CB 0.701 63.538 63.200 -0.605 0.000 1.118 64 S HN 1.720 nan 8.310 nan 0.000 0.462 65 A N 1.196 123.954 122.820 -0.104 0.000 2.216 65 A HA 0.047 4.364 4.320 -0.006 0.000 0.214 65 A C 1.350 178.913 177.584 -0.036 0.000 1.160 65 A CA 1.644 53.640 52.037 -0.068 0.000 0.725 65 A CB -0.939 18.027 19.000 -0.057 0.000 0.784 65 A HN 0.921 nan 8.150 nan 0.000 0.472 66 D N -1.291 119.103 120.400 -0.010 0.000 2.349 66 D HA -0.034 4.602 4.640 -0.006 0.000 0.224 66 D C 0.617 176.939 176.300 0.036 0.000 1.029 66 D CA 0.535 54.552 54.000 0.029 0.000 0.879 66 D CB -0.322 40.523 40.800 0.076 0.000 0.906 66 D HN 0.494 nan 8.370 nan 0.000 0.528 67 K N -1.632 118.784 120.400 0.026 0.000 3.533 67 K HA -0.121 4.195 4.320 -0.006 0.000 0.289 67 K C -0.303 176.342 176.600 0.076 0.000 1.317 67 K CA 0.491 56.811 56.287 0.056 0.000 0.967 67 K CB -1.711 30.827 32.500 0.064 0.000 1.323 67 K HN 0.248 nan 8.250 nan 0.000 0.477 68 L N 1.127 122.388 121.223 0.063 0.000 2.333 68 L HA 0.652 4.988 4.340 -0.006 0.000 0.269 68 L C -0.006 176.893 176.870 0.048 0.000 1.010 68 L CA -1.213 53.647 54.840 0.034 0.000 0.818 68 L CB 1.611 43.698 42.059 0.047 0.000 1.306 68 L HN -0.025 nan 8.230 nan 0.000 0.430 69 I N 1.533 122.043 120.570 -0.100 0.000 2.465 69 I HA 0.395 4.561 4.170 -0.006 0.000 0.291 69 I C -0.519 175.494 176.117 -0.173 0.000 1.014 69 I CA -0.483 60.739 61.300 -0.131 0.000 1.093 69 I CB 1.989 39.770 38.000 -0.366 0.000 1.267 69 I HN 0.501 nan 8.210 nan 0.000 0.431 70 K N 6.078 126.435 120.400 -0.072 0.000 2.328 70 K HA 0.708 5.024 4.320 -0.006 0.000 0.246 70 K C -1.276 175.136 176.600 -0.313 0.000 0.955 70 K CA -0.806 55.313 56.287 -0.280 0.000 0.817 70 K CB 2.579 34.830 32.500 -0.415 0.000 1.208 70 K HN 0.345 nan 8.250 nan 0.000 0.432 71 I N 1.608 121.826 120.570 -0.586 0.000 2.498 71 I HA 0.458 4.625 4.170 -0.006 0.000 0.290 71 I C -1.176 174.662 176.117 -0.465 0.000 1.032 71 I CA -0.722 60.367 61.300 -0.351 0.000 1.073 71 I CB 0.981 38.727 38.000 -0.423 0.000 1.251 71 I HN 0.646 nan 8.210 nan 0.000 0.426 72 W N 2.784 124.137 121.300 0.088 0.000 3.032 72 W HA 0.703 5.356 4.660 -0.010 0.000 0.341 72 W C 0.350 177.054 176.519 0.307 0.000 1.202 72 W CA -1.131 56.297 57.345 0.138 0.000 1.132 72 W CB 0.582 30.112 29.460 0.117 0.000 1.465 72 W HN 0.626 nan 8.180 nan 0.000 0.576 73 G N 0.196 109.279 108.800 0.472 0.000 2.406 73 G HA2 0.437 4.393 3.960 -0.006 0.000 0.251 73 G HA3 0.437 4.393 3.960 -0.006 0.000 0.251 73 G C 0.623 175.615 174.900 0.153 0.000 1.271 73 G CA 0.051 45.319 45.100 0.280 0.000 0.859 73 G HN 0.802 nan 8.290 nan 0.000 0.540 74 A N 1.934 124.755 122.820 0.001 0.000 1.968 74 A HA 0.065 4.381 4.320 -0.006 0.000 0.217 74 A C 1.694 179.217 177.584 -0.102 0.000 1.169 74 A CA 1.101 53.150 52.037 0.020 0.000 0.638 74 A CB -0.241 18.736 19.000 -0.038 0.000 0.812 74 A HN 0.760 nan 8.150 nan 0.000 0.446 75 Y N -0.101 120.266 120.300 0.111 0.000 2.479 75 Y HA 0.054 4.596 4.550 -0.014 0.000 0.283 75 Y C 1.879 177.779 175.900 0.001 0.000 1.109 75 Y CA 0.530 58.672 58.100 0.070 0.000 1.239 75 Y CB 0.125 38.584 38.460 -0.002 0.000 1.108 75 Y HN 0.497 nan 8.280 nan 0.000 0.548 76 D N -1.775 118.581 120.400 -0.074 0.000 2.423 76 D HA 0.157 4.794 4.640 -0.006 0.000 0.208 76 D C 1.794 177.531 176.300 -0.938 0.000 1.068 76 D CA 0.700 54.366 54.000 -0.557 0.000 0.860 76 D CB -0.165 40.498 40.800 -0.228 0.000 0.992 76 D HN 0.211 nan 8.370 nan 0.000 0.504 77 G N 0.613 109.188 108.800 -0.375 0.000 2.179 77 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.257 77 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.257 77 G C 0.077 174.991 174.900 0.023 0.000 1.010 77 G CA 0.274 45.272 45.100 -0.170 0.000 0.736 77 G HN 0.398 nan 8.290 nan 0.000 0.513 78 K N -0.499 119.937 120.400 0.059 0.000 2.218 78 K HA 0.388 4.704 4.320 -0.006 0.000 0.276 78 K C 0.267 177.079 176.600 0.353 0.000 1.022 78 K CA -0.813 55.584 56.287 0.184 0.000 0.946 78 K CB 0.865 33.419 32.500 0.091 0.000 1.000 78 K HN 0.151 nan 8.250 nan 0.000 0.468 79 F N 2.440 122.537 119.950 0.246 0.000 2.538 79 F HA -0.055 4.470 4.527 -0.004 0.000 0.371 79 F C 1.191 176.945 175.800 -0.077 0.000 1.087 79 F CA 0.358 58.385 58.000 0.045 0.000 1.250 79 F CB 0.800 39.749 39.000 -0.085 0.000 1.110 79 F HN 0.624 nan 8.300 nan 0.000 0.570 80 E N 3.994 123.553 120.200 -1.069 0.000 2.192 80 E HA 0.188 4.534 4.350 -0.006 0.000 0.196 80 E C -0.664 175.177 176.600 -1.266 0.000 0.922 80 E CA 0.836 56.706 56.400 -0.883 0.000 0.924 80 E CB 0.239 29.588 29.700 -0.585 0.000 0.911 80 E HN 0.670 nan 8.360 nan 0.000 0.478 81 K N -2.145 117.350 120.400 -1.508 0.000 2.658 81 K HA 0.423 4.739 4.320 -0.006 0.000 0.293 81 K C -1.468 174.832 176.600 -0.501 0.000 1.026 81 K CA -0.827 54.911 56.287 -0.914 0.000 0.871 81 K CB 1.247 33.422 32.500 -0.542 0.000 1.524 81 K HN -0.129 nan 8.250 nan 0.000 0.400 82 T N 1.622 116.049 114.554 -0.211 0.000 2.779 82 T HA 0.511 4.857 4.350 -0.006 0.000 0.280 82 T C -0.520 174.024 174.700 -0.261 0.000 0.987 82 T CA -0.610 61.388 62.100 -0.169 0.000 0.966 82 T CB 0.409 69.241 68.868 -0.060 0.000 0.933 82 T HN 0.400 nan 8.240 nan 0.000 0.442 83 I N 3.695 124.041 120.570 -0.373 0.000 2.382 83 I HA 0.435 4.601 4.170 -0.006 0.000 0.286 83 I C 0.204 175.952 176.117 -0.616 0.000 1.002 83 I CA -0.405 60.553 61.300 -0.571 0.000 1.135 83 I CB 1.297 38.784 38.000 -0.855 0.000 1.288 83 I HN 0.669 nan 8.210 nan 0.000 0.448 84 S N 3.230 118.685 115.700 -0.409 0.000 2.599 84 S HA 0.932 5.398 4.470 -0.006 0.000 0.287 84 S C 0.088 174.737 174.600 0.082 0.000 1.105 84 S CA 0.025 58.124 58.200 -0.168 0.000 0.899 84 S CB 2.441 65.598 63.200 -0.072 0.000 1.100 84 S HN 0.912 nan 8.310 nan 0.000 0.482 85 G N 0.266 109.180 108.800 0.190 0.000 3.617 85 G HA2 0.021 3.978 3.960 -0.006 0.000 0.217 85 G HA3 0.021 3.978 3.960 -0.006 0.000 0.217 85 G C -0.295 174.698 174.900 0.155 0.000 0.967 85 G CA -0.564 44.680 45.100 0.239 0.000 0.878 85 G HN 0.763 nan 8.290 nan 0.000 0.439 86 H N 1.476 120.698 119.070 0.253 0.000 2.964 86 H HA 0.269 4.820 4.556 -0.007 0.000 0.328 86 H C 1.135 176.509 175.328 0.078 0.000 1.030 86 H CA 0.639 56.775 56.048 0.147 0.000 1.445 86 H CB 1.481 31.334 29.762 0.152 0.000 1.449 86 H HN 0.271 nan 8.280 nan 0.000 0.581 87 K N 2.585 123.109 120.400 0.208 0.000 2.365 87 K HA 0.158 4.474 4.320 -0.006 0.000 0.197 87 K C 0.389 177.033 176.600 0.074 0.000 1.042 87 K CA 0.528 56.881 56.287 0.111 0.000 0.987 87 K CB 0.613 33.164 32.500 0.085 0.000 0.779 87 K HN 0.345 nan 8.250 nan 0.000 0.484 88 L N -1.691 119.569 121.223 0.062 0.000 2.194 88 L HA 0.389 4.725 4.340 -0.006 0.000 0.248 88 L C 0.463 177.308 176.870 -0.043 0.000 1.071 88 L CA -1.293 53.543 54.840 -0.007 0.000 0.901 88 L CB 1.204 43.240 42.059 -0.039 0.000 1.497 88 L HN -0.014 nan 8.230 nan 0.000 0.442 89 G N 0.218 108.961 108.800 -0.095 0.000 2.720 89 G HA2 0.329 4.285 3.960 -0.006 0.000 0.237 89 G HA3 0.329 4.285 3.960 -0.006 0.000 0.237 89 G C -0.674 174.137 174.900 -0.148 0.000 1.239 89 G CA -0.130 44.905 45.100 -0.109 0.000 0.847 89 G HN 0.362 nan 8.290 nan 0.000 0.593 90 I N -0.022 120.475 120.570 -0.122 0.000 2.466 90 I HA 0.179 4.345 4.170 -0.006 0.000 0.289 90 I C 0.692 176.737 176.117 -0.120 0.000 1.026 90 I CA -0.462 60.757 61.300 -0.135 0.000 1.078 90 I CB 2.296 40.257 38.000 -0.065 0.000 1.249 90 I HN 0.449 nan 8.210 nan 0.000 0.429 91 S N 2.383 117.999 115.700 -0.140 0.000 2.486 91 S HA 0.114 4.580 4.470 -0.006 0.000 0.220 91 S C 0.051 174.575 174.600 -0.127 0.000 1.011 91 S CA 0.397 58.473 58.200 -0.207 0.000 0.921 91 S CB -0.008 62.945 63.200 -0.412 0.000 0.785 91 S HN 0.719 nan 8.310 nan 0.000 0.517 92 D N -1.006 119.371 120.400 -0.038 0.000 2.622 92 D HA 0.577 5.213 4.640 -0.006 0.000 0.255 92 D C -1.736 174.602 176.300 0.063 0.000 1.246 92 D CA -0.272 53.773 54.000 0.075 0.000 0.795 92 D CB 2.176 43.062 40.800 0.142 0.000 1.369 92 D HN -0.081 nan 8.370 nan 0.000 0.425 93 V N 0.178 120.135 119.914 0.072 0.000 3.077 93 V HA 0.907 5.023 4.120 -0.006 0.000 0.299 93 V C -1.706 174.438 176.094 0.082 0.000 1.276 93 V CA -0.076 62.250 62.300 0.043 0.000 0.993 93 V CB 1.771 33.564 31.823 -0.051 0.000 1.076 93 V HN 0.889 nan 8.190 nan 0.000 0.434 94 A N 4.317 127.205 122.820 0.113 0.000 2.547 94 A HA 0.796 5.112 4.320 -0.006 0.000 0.297 94 A C -1.940 175.797 177.584 0.255 0.000 1.056 94 A CA -0.537 51.657 52.037 0.262 0.000 0.688 94 A CB 1.155 20.413 19.000 0.430 0.000 1.282 94 A HN 0.840 nan 8.150 nan 0.000 0.400 95 W N 1.860 123.269 121.300 0.181 0.000 2.376 95 W HA 0.507 5.174 4.660 0.011 0.000 0.322 95 W C 1.093 177.277 176.519 -0.558 0.000 1.160 95 W CA 0.397 57.703 57.345 -0.066 0.000 1.218 95 W CB 1.575 31.023 29.460 -0.021 0.000 1.205 95 W HN 0.858 nan 8.180 nan 0.000 0.559 96 S N 0.570 115.748 115.700 -0.870 0.000 2.569 96 S HA -0.012 4.454 4.470 -0.006 0.000 0.274 96 S C 0.958 175.381 174.600 -0.296 0.000 1.353 96 S CA -0.275 57.252 58.200 -1.120 0.000 1.023 96 S CB 1.032 63.827 63.200 -0.675 0.000 0.876 96 S HN 0.480 nan 8.310 nan 0.000 0.540 97 S N 1.053 116.642 115.700 -0.185 0.000 2.442 97 S HA -0.091 4.375 4.470 -0.006 0.000 0.236 97 S C 1.140 175.719 174.600 -0.035 0.000 1.007 97 S CA 1.207 59.376 58.200 -0.050 0.000 0.965 97 S CB -0.562 62.629 63.200 -0.015 0.000 0.773 97 S HN 0.959 nan 8.310 nan 0.000 0.504 98 D N 0.088 120.468 120.400 -0.033 0.000 2.325 98 D HA 0.176 4.813 4.640 -0.006 0.000 0.225 98 D C 0.406 176.718 176.300 0.020 0.000 1.096 98 D CA 0.243 54.240 54.000 -0.005 0.000 0.844 98 D CB -0.433 40.374 40.800 0.011 0.000 0.925 98 D HN 0.059 nan 8.370 nan 0.000 0.513 99 S N -1.002 114.719 115.700 0.036 0.000 3.382 99 S HA -0.223 4.243 4.470 -0.006 0.000 0.293 99 S C 0.951 175.734 174.600 0.304 0.000 1.262 99 S CA 0.855 59.113 58.200 0.097 0.000 0.969 99 S CB -1.791 61.354 63.200 -0.092 0.000 1.136 99 S HN 0.448 nan 8.310 nan 0.000 0.635 100 N N 0.193 119.019 118.700 0.209 0.000 2.432 100 N HA 0.315 5.051 4.740 -0.006 0.000 0.174 100 N C 0.363 175.972 175.510 0.166 0.000 1.037 100 N CA 0.640 53.796 53.050 0.175 0.000 0.892 100 N CB 0.163 38.711 38.487 0.101 0.000 1.049 100 N HN 0.500 nan 8.380 nan 0.000 0.442 101 L N 0.893 122.190 121.223 0.123 0.000 2.334 101 L HA 0.515 4.851 4.340 -0.006 0.000 0.273 101 L C -0.431 176.490 176.870 0.084 0.000 1.013 101 L CA -0.597 54.317 54.840 0.124 0.000 0.816 101 L CB 2.356 44.530 42.059 0.191 0.000 1.278 101 L HN -0.196 nan 8.230 nan 0.000 0.431 102 L N 2.117 123.441 121.223 0.169 0.000 2.346 102 L HA 0.638 4.974 4.340 -0.006 0.000 0.274 102 L C -0.815 176.316 176.870 0.434 0.000 1.007 102 L CA -0.805 54.128 54.840 0.155 0.000 0.818 102 L CB 2.544 44.579 42.059 -0.041 0.000 1.284 102 L HN 0.297 nan 8.230 nan 0.000 0.424 103 V N 2.502 122.680 119.914 0.440 0.000 2.495 103 V HA 0.635 4.752 4.120 -0.006 0.000 0.298 103 V C -0.329 175.898 176.094 0.222 0.000 1.031 103 V CA -0.183 62.243 62.300 0.211 0.000 0.871 103 V CB 2.144 33.905 31.823 -0.103 0.000 0.988 103 V HN 0.875 nan 8.190 nan 0.000 0.432 104 S N 5.497 121.363 115.700 0.278 0.000 2.513 104 S HA 0.931 5.397 4.470 -0.006 0.000 0.299 104 S C -0.429 174.289 174.600 0.196 0.000 1.087 104 S CA -0.386 57.994 58.200 0.300 0.000 1.012 104 S CB 1.924 65.458 63.200 0.557 0.000 1.044 104 S HN 1.488 nan 8.310 nan 0.000 0.485 105 A N 1.327 124.185 122.820 0.062 0.000 2.318 105 A HA 0.858 5.175 4.320 -0.006 0.000 0.324 105 A C -0.120 177.365 177.584 -0.165 0.000 1.170 105 A CA -0.713 51.308 52.037 -0.028 0.000 0.810 105 A CB 1.427 20.441 19.000 0.024 0.000 1.198 105 A HN 0.938 nan 8.150 nan 0.000 0.484 106 S N 0.366 115.921 115.700 -0.240 0.000 2.599 106 S HA 0.421 4.887 4.470 -0.006 0.000 0.287 106 S C -0.044 174.468 174.600 -0.147 0.000 1.105 106 S CA -0.561 57.431 58.200 -0.347 0.000 0.899 106 S CB 1.260 63.938 63.200 -0.870 0.000 1.100 106 S HN 0.607 nan 8.310 nan 0.000 0.482 107 D N 1.680 121.970 120.400 -0.184 0.000 2.354 107 D HA -0.093 4.543 4.640 -0.006 0.000 0.216 107 D C 0.962 177.297 176.300 0.058 0.000 0.970 107 D CA 1.124 55.014 54.000 -0.185 0.000 0.905 107 D CB -0.205 40.321 40.800 -0.456 0.000 0.903 107 D HN 0.761 nan 8.370 nan 0.000 0.508 108 D N -0.153 120.256 120.400 0.015 0.000 2.324 108 D HA -0.036 4.600 4.640 -0.006 0.000 0.235 108 D C 0.507 176.869 176.300 0.103 0.000 1.095 108 D CA 0.009 54.055 54.000 0.077 0.000 0.871 108 D CB -0.062 40.793 40.800 0.092 0.000 0.906 108 D HN 0.035 nan 8.370 nan 0.000 0.522 109 K N -1.988 118.485 120.400 0.121 0.000 3.548 109 K HA -0.171 4.145 4.320 -0.006 0.000 0.296 109 K C 0.248 176.937 176.600 0.148 0.000 1.324 109 K CA 1.411 57.784 56.287 0.143 0.000 0.976 109 K CB -2.236 30.341 32.500 0.128 0.000 1.294 109 K HN 0.543 nan 8.250 nan 0.000 0.464 110 T N -1.145 113.467 114.554 0.098 0.000 2.949 110 T HA 0.748 5.094 4.350 -0.006 0.000 0.287 110 T C -0.181 174.538 174.700 0.031 0.000 1.034 110 T CA -1.077 61.061 62.100 0.063 0.000 1.018 110 T CB 1.734 70.641 68.868 0.065 0.000 1.135 110 T HN 0.063 nan 8.240 nan 0.000 0.532 111 L N 0.636 121.803 121.223 -0.094 0.000 2.322 111 L HA 0.698 5.034 4.340 -0.006 0.000 0.269 111 L C 0.162 176.955 176.870 -0.129 0.000 1.012 111 L CA -0.823 53.971 54.840 -0.077 0.000 0.815 111 L CB 1.680 43.585 42.059 -0.257 0.000 1.295 111 L HN 0.686 nan 8.230 nan 0.000 0.438 112 K N 1.383 121.715 120.400 -0.115 0.000 2.316 112 K HA 0.695 5.011 4.320 -0.006 0.000 0.251 112 K C -1.339 174.900 176.600 -0.601 0.000 0.934 112 K CA -0.505 55.449 56.287 -0.555 0.000 0.802 112 K CB 2.252 34.097 32.500 -1.092 0.000 1.171 112 K HN 0.401 nan 8.250 nan 0.000 0.426 113 I N 2.083 122.268 120.570 -0.642 0.000 2.377 113 I HA 0.388 4.554 4.170 -0.006 0.000 0.293 113 I C -1.120 174.739 176.117 -0.431 0.000 0.987 113 I CA -0.684 60.404 61.300 -0.354 0.000 1.185 113 I CB 0.933 38.829 38.000 -0.172 0.000 1.341 113 I HN 0.436 nan 8.210 nan 0.000 0.455 114 W N 3.929 125.216 121.300 -0.020 0.000 2.785 114 W HA 0.336 4.989 4.660 -0.011 0.000 0.333 114 W C -0.476 176.023 176.519 -0.033 0.000 1.062 114 W CA -0.671 56.640 57.345 -0.057 0.000 1.233 114 W CB 0.984 30.380 29.460 -0.107 0.000 1.413 114 W HN 0.332 nan 8.180 nan 0.000 0.489 115 D N 1.380 121.890 120.400 0.184 0.000 2.343 115 D HA 0.122 4.758 4.640 -0.006 0.000 0.255 115 D C 0.710 177.054 176.300 0.073 0.000 1.187 115 D CA 0.073 54.139 54.000 0.109 0.000 0.875 115 D CB 1.767 42.609 40.800 0.069 0.000 1.136 115 D HN 0.211 nan 8.370 nan 0.000 0.469 116 V N 3.332 123.268 119.914 0.036 0.000 2.515 116 V HA -0.178 3.938 4.120 -0.006 0.000 0.250 116 V C 2.249 178.280 176.094 -0.105 0.000 1.058 116 V CA 1.914 64.180 62.300 -0.056 0.000 1.064 116 V CB -0.376 31.457 31.823 0.016 0.000 0.675 116 V HN 0.706 nan 8.190 nan 0.000 0.461 117 S N 0.481 116.153 115.700 -0.046 0.000 2.357 117 S HA -0.145 4.321 4.470 -0.006 0.000 0.221 117 S C 2.165 176.724 174.600 -0.068 0.000 1.031 117 S CA 1.990 60.154 58.200 -0.060 0.000 0.982 117 S CB -0.190 63.004 63.200 -0.010 0.000 0.853 117 S HN 0.775 nan 8.310 nan 0.000 0.458 118 S N -0.520 115.159 115.700 -0.035 0.000 2.503 118 S HA 0.370 4.836 4.470 -0.006 0.000 0.217 118 S C 1.587 176.164 174.600 -0.039 0.000 0.999 118 S CA 0.719 58.901 58.200 -0.030 0.000 0.914 118 S CB -0.284 62.915 63.200 -0.003 0.000 0.782 118 S HN 1.264 nan 8.310 nan 0.000 0.520 119 G N 1.501 110.277 108.800 -0.039 0.000 2.160 119 G HA2 -0.218 3.739 3.960 -0.006 0.000 0.251 119 G HA3 -0.218 3.739 3.960 -0.006 0.000 0.251 119 G C -0.190 174.775 174.900 0.107 0.000 1.008 119 G CA 0.080 45.151 45.100 -0.048 0.000 0.724 119 G HN 0.400 nan 8.290 nan 0.000 0.514 120 K N -0.059 120.429 120.400 0.146 0.000 2.183 120 K HA 0.437 4.753 4.320 -0.006 0.000 0.274 120 K C 0.666 177.392 176.600 0.210 0.000 1.009 120 K CA -0.924 55.461 56.287 0.163 0.000 0.888 120 K CB 1.312 33.849 32.500 0.063 0.000 1.078 120 K HN 0.320 nan 8.250 nan 0.000 0.459 121 C N 5.674 125.050 119.300 0.126 0.000 2.648 121 C HA 0.071 4.527 4.460 -0.006 0.000 0.406 121 C C 1.967 176.832 174.990 -0.208 0.000 1.406 121 C CA -0.297 58.533 59.018 -0.313 0.000 1.610 121 C CB -1.631 25.787 27.740 -0.537 0.000 2.451 121 C HN 0.773 nan 8.230 nan 0.000 0.608 122 L N 4.817 125.905 121.223 -0.225 0.000 2.121 122 L HA 0.202 4.538 4.340 -0.006 0.000 0.200 122 L C 1.080 177.844 176.870 -0.176 0.000 1.077 122 L CA 1.030 55.786 54.840 -0.139 0.000 0.766 122 L CB -0.518 41.500 42.059 -0.068 0.000 0.931 122 L HN 0.592 nan 8.230 nan 0.000 0.452 123 K N 0.221 120.471 120.400 -0.250 0.000 2.426 123 K HA 0.433 4.750 4.320 -0.006 0.000 0.251 123 K C -1.056 175.348 176.600 -0.327 0.000 0.941 123 K CA -0.447 55.704 56.287 -0.227 0.000 0.808 123 K CB 2.207 34.613 32.500 -0.157 0.000 1.265 123 K HN -0.170 nan 8.250 nan 0.000 0.432 124 T N 2.308 116.707 114.554 -0.257 0.000 2.767 124 T HA 0.353 4.699 4.350 -0.006 0.000 0.288 124 T C 0.310 174.887 174.700 -0.206 0.000 0.963 124 T CA -0.628 61.325 62.100 -0.246 0.000 1.019 124 T CB 0.408 69.172 68.868 -0.173 0.000 0.923 124 T HN 0.271 nan 8.240 nan 0.000 0.468 125 L N 4.410 125.447 121.223 -0.311 0.000 2.288 125 L HA 0.370 4.706 4.340 -0.006 0.000 0.283 125 L C 0.450 177.138 176.870 -0.304 0.000 1.072 125 L CA -0.538 54.010 54.840 -0.487 0.000 0.862 125 L CB 0.017 41.381 42.059 -1.159 0.000 1.245 125 L HN 0.417 nan 8.230 nan 0.000 0.432 126 K N 1.868 122.286 120.400 0.031 0.000 2.156 126 K HA 0.710 5.026 4.320 -0.006 0.000 0.271 126 K C 0.690 177.494 176.600 0.339 0.000 0.995 126 K CA -0.186 56.190 56.287 0.148 0.000 0.890 126 K CB 2.147 34.701 32.500 0.091 0.000 1.073 126 K HN 0.659 nan 8.250 nan 0.000 0.454 127 G N 1.171 110.155 108.800 0.307 0.000 3.758 127 G HA2 -0.115 3.841 3.960 -0.006 0.000 0.206 127 G HA3 -0.115 3.841 3.960 -0.006 0.000 0.206 127 G C -0.254 174.723 174.900 0.128 0.000 0.946 127 G CA -0.514 44.704 45.100 0.197 0.000 0.885 127 G HN 0.562 nan 8.290 nan 0.000 0.392 128 H N 1.793 121.021 119.070 0.262 0.000 2.948 128 H HA 0.304 4.856 4.556 -0.007 0.000 0.351 128 H C 1.557 176.949 175.328 0.107 0.000 1.079 128 H CA 1.272 57.427 56.048 0.178 0.000 1.407 128 H CB 1.606 31.497 29.762 0.215 0.000 1.373 128 H HN 0.361 nan 8.280 nan 0.000 0.605 129 S N 1.611 117.438 115.700 0.212 0.000 2.540 129 S HA 0.074 4.540 4.470 -0.006 0.000 0.218 129 S C 0.668 175.294 174.600 0.043 0.000 0.977 129 S CA -0.390 57.870 58.200 0.101 0.000 0.918 129 S CB 0.408 63.644 63.200 0.060 0.000 0.806 129 S HN 0.537 nan 8.310 nan 0.000 0.496 130 N N -0.035 118.701 118.700 0.060 0.000 2.972 130 N HA 0.334 5.070 4.740 -0.006 0.000 0.262 130 N C -1.544 173.962 175.510 -0.007 0.000 1.478 130 N CA -1.034 51.957 53.050 -0.098 0.000 0.841 130 N CB 0.637 39.057 38.487 -0.111 0.000 1.512 130 N HN 0.209 nan 8.380 nan 0.000 0.548 131 Y N 0.025 120.306 120.300 -0.032 0.000 2.987 131 Y HA -0.006 4.540 4.550 -0.007 0.000 0.339 131 Y C 0.629 176.571 175.900 0.071 0.000 1.272 131 Y CA -0.465 57.581 58.100 -0.089 0.000 1.562 131 Y CB 0.154 38.337 38.460 -0.462 0.000 1.253 131 Y HN -0.035 nan 8.280 nan 0.000 0.604 132 V N 5.636 125.663 119.914 0.187 0.000 2.364 132 V HA -0.018 4.098 4.120 -0.006 0.000 0.272 132 V C 0.284 176.527 176.094 0.248 0.000 1.036 132 V CA -0.314 62.040 62.300 0.091 0.000 0.880 132 V CB 0.632 32.459 31.823 0.006 0.000 0.991 132 V HN 0.784 nan 8.190 nan 0.000 0.460 133 F N 4.408 124.463 119.950 0.174 0.000 2.317 133 F HA 0.182 4.706 4.527 -0.005 0.000 0.293 133 F C 1.061 176.959 175.800 0.163 0.000 1.085 133 F CA -0.020 58.117 58.000 0.229 0.000 1.390 133 F CB 0.473 39.645 39.000 0.287 0.000 1.077 133 F HN 0.615 nan 8.300 nan 0.000 0.517 134 C N -0.833 118.599 119.300 0.220 0.000 3.086 134 C HA 0.754 5.210 4.460 -0.006 0.000 0.311 134 C C -0.673 174.430 174.990 0.189 0.000 1.260 134 C CA -1.416 57.711 59.018 0.181 0.000 1.426 134 C CB 0.839 28.715 27.740 0.227 0.000 1.826 134 C HN 0.529 nan 8.230 nan 0.000 0.474 135 C N 1.757 121.185 119.300 0.214 0.000 3.171 135 C HA 0.872 5.328 4.460 -0.006 0.000 0.336 135 C C -1.399 173.761 174.990 0.283 0.000 1.198 135 C CA -0.281 58.861 59.018 0.207 0.000 1.319 135 C CB 1.074 28.892 27.740 0.131 0.000 1.682 135 C HN 1.101 nan 8.230 nan 0.000 0.497 136 N N 0.234 119.125 118.700 0.318 0.000 2.494 136 N HA 0.626 5.362 4.740 -0.006 0.000 0.270 136 N C -1.670 174.123 175.510 0.470 0.000 1.285 136 N CA -0.274 53.051 53.050 0.459 0.000 0.812 136 N CB 1.851 40.672 38.487 0.557 0.000 1.557 136 N HN 0.675 nan 8.380 nan 0.000 0.487 137 F N 1.128 121.277 119.950 0.332 0.000 2.371 137 F HA 0.256 4.790 4.527 0.011 0.000 0.329 137 F C 1.361 177.249 175.800 0.147 0.000 1.107 137 F CA -0.711 57.426 58.000 0.228 0.000 1.137 137 F CB 0.551 39.642 39.000 0.152 0.000 1.214 137 F HN 0.402 nan 8.300 nan 0.000 0.536 138 N N 2.263 120.875 118.700 -0.147 0.000 2.354 138 N HA 0.133 4.869 4.740 -0.006 0.000 0.246 138 N C -2.355 173.074 175.510 -0.135 0.000 1.285 138 N CA -1.692 50.969 53.050 -0.648 0.000 0.925 138 N CB -0.164 37.508 38.487 -1.359 0.000 1.174 138 N HN 0.158 nan 8.380 nan 0.000 0.478 139 P HA -0.154 nan 4.420 nan 0.000 0.218 139 P C 1.323 178.606 177.300 -0.028 0.000 1.148 139 P CA 1.566 64.650 63.100 -0.027 0.000 0.822 139 P CB 0.150 31.827 31.700 -0.038 0.000 0.784 140 Q N -0.696 119.065 119.800 -0.065 0.000 2.291 140 Q HA -0.078 4.258 4.340 -0.006 0.000 0.205 140 Q C 0.291 176.298 176.000 0.012 0.000 0.970 140 Q CA 1.022 56.805 55.803 -0.034 0.000 0.876 140 Q CB -0.241 28.464 28.738 -0.054 0.000 0.935 140 Q HN -0.027 nan 8.270 nan 0.000 0.455 141 S N 0.683 116.412 115.700 0.048 0.000 3.490 141 S HA -0.163 4.303 4.470 -0.006 0.000 0.301 141 S C 0.431 175.158 174.600 0.213 0.000 1.233 141 S CA 0.824 59.149 58.200 0.209 0.000 0.914 141 S CB -1.782 61.488 63.200 0.117 0.000 1.047 141 S HN 0.786 nan 8.310 nan 0.000 0.602 142 N N 0.701 119.455 118.700 0.091 0.000 2.336 142 N HA 0.153 4.889 4.740 -0.006 0.000 0.189 142 N C 0.161 175.706 175.510 0.059 0.000 1.113 142 N CA 0.162 53.257 53.050 0.075 0.000 0.858 142 N CB 0.177 38.683 38.487 0.032 0.000 0.970 142 N HN 0.542 nan 8.380 nan 0.000 0.471 143 L N 0.754 121.995 121.223 0.031 0.000 2.409 143 L HA 0.584 4.920 4.340 -0.006 0.000 0.262 143 L C -0.831 176.068 176.870 0.047 0.000 0.992 143 L CA -0.818 54.036 54.840 0.023 0.000 0.817 143 L CB 2.667 44.695 42.059 -0.052 0.000 1.350 143 L HN -0.151 nan 8.230 nan 0.000 0.411 144 I N 2.329 122.987 120.570 0.147 0.000 2.466 144 I HA 0.434 4.601 4.170 -0.006 0.000 0.289 144 I C -0.714 175.660 176.117 0.428 0.000 1.026 144 I CA -0.804 60.588 61.300 0.153 0.000 1.078 144 I CB 2.526 40.432 38.000 -0.157 0.000 1.249 144 I HN 0.218 nan 8.210 nan 0.000 0.429 145 V N 5.871 126.057 119.914 0.453 0.000 2.612 145 V HA 0.730 4.846 4.120 -0.006 0.000 0.301 145 V C -0.207 176.055 176.094 0.279 0.000 1.046 145 V CA 0.017 62.498 62.300 0.301 0.000 0.946 145 V CB 2.087 33.887 31.823 -0.038 0.000 1.003 145 V HN 0.902 nan 8.190 nan 0.000 0.459 146 S N 3.804 119.701 115.700 0.329 0.000 2.546 146 S HA 0.832 5.298 4.470 -0.006 0.000 0.274 146 S C -0.433 174.342 174.600 0.292 0.000 1.121 146 S CA -0.246 58.152 58.200 0.331 0.000 0.887 146 S CB 1.644 65.120 63.200 0.459 0.000 1.094 146 S HN 1.290 nan 8.310 nan 0.000 0.474 147 G N 0.241 109.162 108.800 0.202 0.000 2.416 147 G HA2 0.637 4.594 3.960 -0.006 0.000 0.329 147 G HA3 0.637 4.594 3.960 -0.006 0.000 0.329 147 G C -0.760 174.184 174.900 0.073 0.000 1.173 147 G CA -0.634 44.558 45.100 0.154 0.000 0.929 147 G HN 0.926 nan 8.290 nan 0.000 0.475 148 S N 0.602 116.302 115.700 -0.001 0.000 2.634 148 S HA 0.520 4.987 4.470 -0.006 0.000 0.296 148 S C 0.458 175.142 174.600 0.140 0.000 1.104 148 S CA -0.724 57.466 58.200 -0.017 0.000 0.920 148 S CB 1.084 64.059 63.200 -0.375 0.000 1.111 148 S HN 0.394 nan 8.310 nan 0.000 0.493 149 F N 1.228 121.178 119.950 0.000 0.000 2.546 149 F HA -0.014 4.508 4.527 -0.007 0.000 0.298 149 F C 2.049 177.825 175.800 -0.040 0.000 1.120 149 F CA 0.951 58.936 58.000 -0.025 0.000 1.456 149 F CB 0.085 39.060 39.000 -0.041 0.000 1.088 149 F HN 0.747 nan 8.300 nan 0.000 0.572 150 D N 0.215 120.705 120.400 0.151 0.000 2.371 150 D HA -0.198 4.438 4.640 -0.006 0.000 0.221 150 D C 0.597 176.952 176.300 0.092 0.000 0.986 150 D CA 0.979 55.047 54.000 0.113 0.000 0.899 150 D CB -0.487 40.413 40.800 0.167 0.000 0.902 150 D HN 0.474 nan 8.370 nan 0.000 0.530 151 E N -1.706 118.542 120.200 0.080 0.000 4.129 151 E HA -0.184 4.162 4.350 -0.006 0.000 0.354 151 E C -0.408 176.261 176.600 0.113 0.000 0.673 151 E CA 0.819 57.268 56.400 0.080 0.000 1.347 151 E CB -1.932 27.806 29.700 0.064 0.000 1.722 151 E HN 0.533 nan 8.360 nan 0.000 0.410 152 S N -0.362 115.413 115.700 0.126 0.000 2.651 152 S HA 0.683 5.149 4.470 -0.006 0.000 0.291 152 S C 0.067 174.745 174.600 0.130 0.000 1.141 152 S CA -0.796 57.458 58.200 0.091 0.000 1.027 152 S CB 2.547 65.785 63.200 0.063 0.000 1.043 152 S HN 0.055 nan 8.310 nan 0.000 0.530 153 V N 2.161 122.061 119.914 -0.023 0.000 2.435 153 V HA 0.522 4.638 4.120 -0.006 0.000 0.290 153 V C 0.166 176.199 176.094 -0.102 0.000 1.030 153 V CA -0.662 61.616 62.300 -0.037 0.000 0.881 153 V CB 1.231 32.909 31.823 -0.241 0.000 0.983 153 V HN 0.869 nan 8.190 nan 0.000 0.445 154 R N 4.069 124.590 120.500 0.035 0.000 2.664 154 R HA 0.727 5.063 4.340 -0.006 0.000 0.286 154 R C -1.230 174.993 176.300 -0.129 0.000 0.967 154 R CA -0.758 55.232 56.100 -0.184 0.000 0.933 154 R CB 2.295 32.371 30.300 -0.374 0.000 1.146 154 R HN 0.570 nan 8.270 nan 0.000 0.468 155 I N 1.966 122.341 120.570 -0.325 0.000 2.389 155 I HA 0.333 4.499 4.170 -0.006 0.000 0.288 155 I C -1.095 174.886 176.117 -0.226 0.000 0.999 155 I CA -0.486 60.760 61.300 -0.090 0.000 1.129 155 I CB 1.128 39.117 38.000 -0.019 0.000 1.288 155 I HN 0.368 nan 8.210 nan 0.000 0.444 156 W N 3.953 125.264 121.300 0.018 0.000 2.689 156 W HA 0.398 5.053 4.660 -0.009 0.000 0.340 156 W C -0.203 176.308 176.519 -0.014 0.000 1.060 156 W CA -0.753 56.582 57.345 -0.016 0.000 1.218 156 W CB 0.677 30.114 29.460 -0.038 0.000 1.410 156 W HN 0.349 nan 8.180 nan 0.000 0.528 157 D N 0.841 121.358 120.400 0.194 0.000 2.343 157 D HA 0.142 4.778 4.640 -0.006 0.000 0.255 157 D C 0.818 177.185 176.300 0.110 0.000 1.187 157 D CA 0.059 54.129 54.000 0.116 0.000 0.875 157 D CB 1.455 42.299 40.800 0.074 0.000 1.136 157 D HN 0.189 nan 8.370 nan 0.000 0.469 158 V N 4.791 124.751 119.914 0.077 0.000 2.427 158 V HA -0.170 3.946 4.120 -0.006 0.000 0.248 158 V C 2.208 178.334 176.094 0.052 0.000 1.051 158 V CA 1.466 63.796 62.300 0.051 0.000 1.048 158 V CB -0.454 31.431 31.823 0.103 0.000 0.666 158 V HN 0.676 nan 8.190 nan 0.000 0.456 159 K N 0.146 120.580 120.400 0.057 0.000 2.400 159 K HA -0.059 4.257 4.320 -0.006 0.000 0.194 159 K C 1.728 178.347 176.600 0.032 0.000 1.033 159 K CA 1.426 57.740 56.287 0.044 0.000 1.021 159 K CB 0.192 32.718 32.500 0.044 0.000 0.808 159 K HN 0.653 nan 8.250 nan 0.000 0.505 160 T N -5.152 109.425 114.554 0.040 0.000 2.958 160 T HA 0.222 4.569 4.350 -0.006 0.000 0.256 160 T C 1.303 176.031 174.700 0.047 0.000 0.983 160 T CA 0.598 62.719 62.100 0.036 0.000 0.924 160 T CB 0.593 69.483 68.868 0.036 0.000 1.136 160 T HN 0.214 nan 8.240 nan 0.000 0.506 161 G N 1.932 110.775 108.800 0.073 0.000 2.184 161 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.264 161 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.264 161 G C 0.048 175.090 174.900 0.237 0.000 0.975 161 G CA 0.302 45.474 45.100 0.120 0.000 0.642 161 G HN 0.686 nan 8.290 nan 0.000 0.536 162 K N 0.323 120.813 120.400 0.150 0.000 2.416 162 K HA 0.279 4.595 4.320 -0.006 0.000 0.283 162 K C 0.778 177.412 176.600 0.056 0.000 1.037 162 K CA -0.114 56.227 56.287 0.090 0.000 0.995 162 K CB 0.560 33.073 32.500 0.022 0.000 0.938 162 K HN 0.275 nan 8.250 nan 0.000 0.475 163 C N 6.606 125.805 119.300 -0.169 0.000 2.667 163 C HA 0.071 4.527 4.460 -0.006 0.000 0.392 163 C C 1.884 176.649 174.990 -0.376 0.000 1.332 163 C CA -0.496 58.124 59.018 -0.663 0.000 1.594 163 C CB -1.696 25.451 27.740 -0.989 0.000 2.345 163 C HN 0.827 nan 8.230 nan 0.000 0.594 164 L N 3.655 124.701 121.223 -0.295 0.000 2.109 164 L HA 0.079 4.415 4.340 -0.006 0.000 0.207 164 L C 1.195 177.947 176.870 -0.197 0.000 1.086 164 L CA 1.296 56.030 54.840 -0.176 0.000 0.760 164 L CB -0.390 41.613 42.059 -0.093 0.000 0.910 164 L HN 0.633 nan 8.230 nan 0.000 0.437 165 K N -1.015 119.218 120.400 -0.278 0.000 2.542 165 K HA 0.335 4.651 4.320 -0.006 0.000 0.259 165 K C -1.222 175.180 176.600 -0.329 0.000 0.932 165 K CA -0.355 55.786 56.287 -0.244 0.000 0.820 165 K CB 2.569 34.965 32.500 -0.174 0.000 1.345 165 K HN -0.313 nan 8.250 nan 0.000 0.432 166 T N 3.302 117.686 114.554 -0.283 0.000 2.772 166 T HA 0.428 4.774 4.350 -0.006 0.000 0.288 166 T C -0.580 173.964 174.700 -0.260 0.000 0.994 166 T CA -0.641 61.289 62.100 -0.283 0.000 0.951 166 T CB 0.266 68.988 68.868 -0.243 0.000 0.933 166 T HN 0.247 nan 8.240 nan 0.000 0.447 167 L N 5.751 126.771 121.223 -0.340 0.000 2.272 167 L HA 0.417 4.753 4.340 -0.006 0.000 0.289 167 L C -1.910 174.743 176.870 -0.361 0.000 1.032 167 L CA -2.452 52.105 54.840 -0.472 0.000 0.810 167 L CB 1.089 42.563 42.059 -0.974 0.000 1.205 167 L HN 0.336 nan 8.230 nan 0.000 0.422 168 P HA 0.037 nan 4.420 nan 0.000 0.244 168 P C 0.485 177.753 177.300 -0.053 0.000 1.723 168 P CA 0.015 63.063 63.100 -0.087 0.000 1.110 168 P CB 0.781 32.465 31.700 -0.026 0.000 1.972 169 A N 2.318 125.064 122.820 -0.122 0.000 1.898 169 A HA -0.010 4.306 4.320 -0.006 0.000 0.214 169 A C 0.578 178.016 177.584 -0.244 0.000 1.183 169 A CA 1.257 53.233 52.037 -0.103 0.000 0.622 169 A CB -0.543 18.333 19.000 -0.206 0.000 0.824 169 A HN 0.474 nan 8.150 nan 0.000 0.444 170 H N -2.988 116.157 119.070 0.125 0.000 2.943 170 H HA 0.457 5.008 4.556 -0.007 0.000 0.323 170 H C 0.103 175.456 175.328 0.043 0.000 1.296 170 H CA -0.053 56.044 56.048 0.083 0.000 1.155 170 H CB 1.418 31.212 29.762 0.054 0.000 1.882 170 H HN 0.119 nan 8.280 nan 0.000 0.553 171 S N -0.311 115.492 115.700 0.172 0.000 2.651 171 S HA 0.350 4.817 4.470 -0.006 0.000 0.246 171 S C -0.401 174.229 174.600 0.049 0.000 1.039 171 S CA -0.407 57.843 58.200 0.083 0.000 1.013 171 S CB 0.120 63.353 63.200 0.055 0.000 0.861 171 S HN 0.472 nan 8.310 nan 0.000 0.485 172 D N 0.796 121.225 120.400 0.049 0.000 2.639 172 D HA 0.392 5.028 4.640 -0.006 0.000 0.271 172 D C -3.253 173.011 176.300 -0.061 0.000 1.254 172 D CA -1.506 52.483 54.000 -0.018 0.000 0.810 172 D CB 1.735 42.534 40.800 -0.002 0.000 1.351 172 D HN -0.106 nan 8.370 nan 0.000 0.427 173 P HA 0.008 nan 4.420 nan 0.000 0.266 173 P C -0.345 176.808 177.300 -0.245 0.000 1.193 173 P CA -0.077 62.813 63.100 -0.350 0.000 0.770 173 P CB 0.534 31.638 31.700 -0.994 0.000 0.836 174 V N 3.077 122.866 119.914 -0.208 0.000 2.368 174 V HA 0.037 4.153 4.120 -0.006 0.000 0.266 174 V C 1.561 177.571 176.094 -0.141 0.000 1.045 174 V CA 0.556 62.759 62.300 -0.163 0.000 0.899 174 V CB 0.401 32.241 31.823 0.027 0.000 1.006 174 V HN 0.692 nan 8.190 nan 0.000 0.470 175 S N 3.759 119.310 115.700 -0.248 0.000 2.414 175 S HA 0.365 4.831 4.470 -0.006 0.000 0.227 175 S C 0.717 175.390 174.600 0.122 0.000 1.022 175 S CA 0.465 58.583 58.200 -0.136 0.000 0.958 175 S CB 0.241 63.208 63.200 -0.389 0.000 0.797 175 S HN 1.274 nan 8.310 nan 0.000 0.493 176 A N 0.366 123.188 122.820 0.003 0.000 2.594 176 A HA 0.646 4.962 4.320 -0.006 0.000 0.296 176 A C -0.894 176.687 177.584 -0.005 0.000 1.061 176 A CA -0.399 51.638 52.037 0.001 0.000 0.689 176 A CB 1.209 20.092 19.000 -0.194 0.000 1.280 176 A HN 1.118 nan 8.150 nan 0.000 0.406 177 V N -0.640 119.310 119.914 0.061 0.000 3.114 177 V HA 1.014 5.130 4.120 -0.006 0.000 0.308 177 V C -0.770 175.434 176.094 0.183 0.000 1.168 177 V CA -0.645 61.704 62.300 0.083 0.000 1.015 177 V CB 1.671 33.543 31.823 0.081 0.000 1.050 177 V HN 1.890 nan 8.190 nan 0.000 0.433 178 H N 0.856 119.930 119.070 0.005 0.000 3.081 178 H HA 0.633 5.183 4.556 -0.010 0.000 0.322 178 H C -2.414 173.001 175.328 0.145 0.000 1.266 178 H CA -0.859 55.277 56.048 0.146 0.000 1.279 178 H CB 1.499 31.356 29.762 0.158 0.000 1.954 178 H HN 0.702 nan 8.280 nan 0.000 0.530 179 F N 3.285 123.187 119.950 -0.080 0.000 2.422 179 F HA 0.298 4.824 4.527 -0.001 0.000 0.333 179 F C 0.943 176.508 175.800 -0.393 0.000 1.095 179 F CA -0.620 57.321 58.000 -0.098 0.000 1.038 179 F CB 1.116 40.095 39.000 -0.034 0.000 1.156 179 F HN 0.666 nan 8.300 nan 0.000 0.483 180 N N 2.392 120.863 118.700 -0.383 0.000 2.327 180 N HA 0.119 4.855 4.740 -0.006 0.000 0.257 180 N C 1.146 176.429 175.510 -0.377 0.000 1.281 180 N CA -0.434 52.083 53.050 -0.888 0.000 0.942 180 N CB 0.231 37.750 38.487 -1.613 0.000 1.199 180 N HN 0.712 nan 8.380 nan 0.000 0.532 181 R N -0.318 119.973 120.500 -0.348 0.000 2.136 181 R HA -0.239 4.097 4.340 -0.006 0.000 0.242 181 R C 0.467 176.687 176.300 -0.133 0.000 1.131 181 R CA 2.645 58.638 56.100 -0.179 0.000 0.937 181 R CB -0.614 29.591 30.300 -0.159 0.000 0.863 181 R HN 0.857 nan 8.270 nan 0.000 0.435 182 D N -1.853 118.459 120.400 -0.146 0.000 2.340 182 D HA 0.093 4.729 4.640 -0.006 0.000 0.220 182 D C 1.056 177.302 176.300 -0.089 0.000 1.039 182 D CA 0.752 54.692 54.000 -0.100 0.000 0.866 182 D CB 0.283 41.032 40.800 -0.084 0.000 0.913 182 D HN 0.548 nan 8.370 nan 0.000 0.523 183 G N 0.335 109.084 108.800 -0.084 0.000 2.184 183 G HA2 -0.382 3.575 3.960 -0.006 0.000 0.264 183 G HA3 -0.382 3.575 3.960 -0.006 0.000 0.264 183 G C 1.214 176.170 174.900 0.094 0.000 0.975 183 G CA 0.948 46.029 45.100 -0.030 0.000 0.642 183 G HN 0.694 nan 8.290 nan 0.000 0.536 184 S N -1.007 114.704 115.700 0.018 0.000 2.461 184 S HA 0.485 4.952 4.470 -0.006 0.000 0.228 184 S C 0.946 175.592 174.600 0.077 0.000 1.005 184 S CA 0.860 59.084 58.200 0.039 0.000 0.942 184 S CB 0.208 63.399 63.200 -0.015 0.000 0.776 184 S HN 0.640 nan 8.310 nan 0.000 0.514 185 L N 0.544 121.791 121.223 0.040 0.000 2.333 185 L HA 0.668 5.004 4.340 -0.006 0.000 0.263 185 L C -0.867 176.099 176.870 0.160 0.000 1.014 185 L CA -1.025 53.859 54.840 0.074 0.000 0.820 185 L CB 2.046 44.072 42.059 -0.055 0.000 1.352 185 L HN 0.103 nan 8.230 nan 0.000 0.421 186 I N 1.471 122.162 120.570 0.202 0.000 2.465 186 I HA 0.402 4.569 4.170 -0.006 0.000 0.291 186 I C -0.725 175.555 176.117 0.272 0.000 1.014 186 I CA -0.777 60.586 61.300 0.105 0.000 1.093 186 I CB 2.410 40.346 38.000 -0.106 0.000 1.267 186 I HN 0.177 nan 8.210 nan 0.000 0.431 187 V N 6.059 126.073 119.914 0.168 0.000 2.472 187 V HA 0.662 4.779 4.120 -0.006 0.000 0.290 187 V C -0.072 176.035 176.094 0.022 0.000 1.037 187 V CA 0.041 62.283 62.300 -0.096 0.000 0.908 187 V CB 1.829 33.254 31.823 -0.663 0.000 0.985 187 V HN 0.885 nan 8.190 nan 0.000 0.454 188 S N 4.474 120.237 115.700 0.104 0.000 2.599 188 S HA 0.920 5.386 4.470 -0.006 0.000 0.294 188 S C -0.564 174.076 174.600 0.067 0.000 1.094 188 S CA -0.247 58.057 58.200 0.174 0.000 0.931 188 S CB 2.051 65.535 63.200 0.474 0.000 1.093 188 S HN 1.286 nan 8.310 nan 0.000 0.488 189 S N 0.171 115.819 115.700 -0.087 0.000 2.618 189 S HA 0.905 5.371 4.470 -0.006 0.000 0.277 189 S C -0.631 173.649 174.600 -0.533 0.000 1.138 189 S CA -0.498 57.546 58.200 -0.260 0.000 0.844 189 S CB 1.393 64.450 63.200 -0.238 0.000 1.127 189 S HN 1.733 nan 8.310 nan 0.000 0.474 190 S N -0.582 114.763 115.700 -0.592 0.000 2.615 190 S HA 0.497 4.963 4.470 -0.006 0.000 0.269 190 S C -0.437 173.889 174.600 -0.456 0.000 1.161 190 S CA -0.666 57.167 58.200 -0.612 0.000 0.817 190 S CB 0.106 62.805 63.200 -0.835 0.000 1.131 190 S HN 0.673 nan 8.310 nan 0.000 0.467 191 Y N 1.409 121.537 120.300 -0.287 0.000 2.384 191 Y HA -0.114 4.433 4.550 -0.006 0.000 0.289 191 Y C 1.740 177.556 175.900 -0.139 0.000 1.152 191 Y CA 1.982 59.958 58.100 -0.207 0.000 1.258 191 Y CB -0.523 37.795 38.460 -0.237 0.000 0.979 191 Y HN 0.807 nan 8.280 nan 0.000 0.549 192 D N -1.806 118.590 120.400 -0.007 0.000 2.378 192 D HA 0.133 4.769 4.640 -0.006 0.000 0.227 192 D C 1.698 178.000 176.300 0.002 0.000 1.012 192 D CA 0.873 54.883 54.000 0.017 0.000 0.905 192 D CB -0.284 40.547 40.800 0.052 0.000 0.895 192 D HN 0.265 nan 8.370 nan 0.000 0.532 193 G N -0.343 108.436 108.800 -0.035 0.000 2.131 193 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.223 193 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.223 193 G C -0.181 174.697 174.900 -0.037 0.000 0.990 193 G CA -0.072 45.009 45.100 -0.031 0.000 0.671 193 G HN 0.366 nan 8.290 nan 0.000 0.521 194 L N 0.199 121.397 121.223 -0.042 0.000 2.362 194 L HA 0.637 4.973 4.340 -0.006 0.000 0.275 194 L C 0.585 177.425 176.870 -0.049 0.000 0.998 194 L CA -1.086 53.742 54.840 -0.020 0.000 0.820 194 L CB 2.078 44.197 42.059 0.099 0.000 1.270 194 L HN 0.320 nan 8.230 nan 0.000 0.415 195 C N 4.464 123.684 119.300 -0.132 0.000 2.341 195 C HA 0.671 5.128 4.460 -0.006 0.000 0.338 195 C C -0.091 174.810 174.990 -0.148 0.000 1.257 195 C CA -0.463 58.458 59.018 -0.160 0.000 1.883 195 C CB 0.701 28.244 27.740 -0.329 0.000 2.334 195 C HN 0.894 nan 8.230 nan 0.000 0.524 196 R N 4.410 124.871 120.500 -0.066 0.000 2.628 196 R HA 0.653 4.989 4.340 -0.006 0.000 0.288 196 R C -1.571 174.561 176.300 -0.279 0.000 0.980 196 R CA -0.596 55.364 56.100 -0.235 0.000 0.891 196 R CB 1.862 31.991 30.300 -0.285 0.000 1.188 196 R HN 0.678 nan 8.270 nan 0.000 0.450 197 I N 2.283 122.616 120.570 -0.395 0.000 2.362 197 I HA 0.345 4.511 4.170 -0.006 0.000 0.289 197 I C -0.924 174.984 176.117 -0.348 0.000 0.994 197 I CA -0.191 61.005 61.300 -0.174 0.000 1.158 197 I CB 0.927 39.032 38.000 0.175 0.000 1.315 197 I HN 0.384 nan 8.210 nan 0.000 0.451 198 W N 3.943 125.273 121.300 0.049 0.000 2.627 198 W HA 0.417 5.072 4.660 -0.009 0.000 0.339 198 W C -0.205 176.343 176.519 0.047 0.000 1.058 198 W CA -0.710 56.650 57.345 0.025 0.000 1.223 198 W CB 0.837 30.288 29.460 -0.013 0.000 1.389 198 W HN 0.346 nan 8.180 nan 0.000 0.541 199 D N 0.829 121.394 120.400 0.275 0.000 2.325 199 D HA 0.137 4.773 4.640 -0.006 0.000 0.251 199 D C 1.092 177.508 176.300 0.193 0.000 1.196 199 D CA 0.433 54.545 54.000 0.187 0.000 0.866 199 D CB 1.225 42.107 40.800 0.136 0.000 1.101 199 D HN 0.314 nan 8.370 nan 0.000 0.476 200 T N 2.883 117.547 114.554 0.184 0.000 2.635 200 T HA -0.239 4.107 4.350 -0.006 0.000 0.267 200 T C 1.942 176.716 174.700 0.124 0.000 1.040 200 T CA 1.541 63.756 62.100 0.191 0.000 1.156 200 T CB -0.400 68.636 68.868 0.280 0.000 0.863 200 T HN 0.581 nan 8.240 nan 0.000 0.430 201 A N 1.790 124.669 122.820 0.098 0.000 1.884 201 A HA -0.183 4.133 4.320 -0.006 0.000 0.219 201 A C 2.568 180.185 177.584 0.055 0.000 1.197 201 A CA 2.851 54.926 52.037 0.063 0.000 0.637 201 A CB -0.916 18.115 19.000 0.051 0.000 0.827 201 A HN 0.648 nan 8.150 nan 0.000 0.450 202 S N -2.918 112.823 115.700 0.069 0.000 2.503 202 S HA 0.400 4.866 4.470 -0.006 0.000 0.215 202 S C 1.465 176.107 174.600 0.070 0.000 1.003 202 S CA 1.167 59.404 58.200 0.061 0.000 0.910 202 S CB 0.004 63.242 63.200 0.064 0.000 0.790 202 S HN 2.094 nan 8.310 nan 0.000 0.514 203 G N 1.176 110.036 108.800 0.100 0.000 2.153 203 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.252 203 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.252 203 G C -0.195 174.861 174.900 0.260 0.000 0.994 203 G CA 0.418 45.580 45.100 0.104 0.000 0.698 203 G HN 0.795 nan 8.290 nan 0.000 0.521 204 Q N -0.541 119.419 119.800 0.266 0.000 2.259 204 Q HA 0.484 4.820 4.340 -0.006 0.000 0.249 204 Q C 0.522 176.686 176.000 0.274 0.000 0.914 204 Q CA -0.624 55.329 55.803 0.250 0.000 0.904 204 Q CB 0.963 29.768 28.738 0.113 0.000 1.213 204 Q HN 0.427 nan 8.270 nan 0.000 0.428 205 C N 5.765 125.077 119.300 0.019 0.000 2.619 205 C HA 0.198 4.654 4.460 -0.006 0.000 0.389 205 C C 1.361 176.178 174.990 -0.288 0.000 1.314 205 C CA -0.331 58.355 59.018 -0.554 0.000 1.678 205 C CB -1.503 25.810 27.740 -0.712 0.000 2.398 205 C HN 0.976 nan 8.230 nan 0.000 0.582 206 L N 4.008 125.084 121.223 -0.246 0.000 2.298 206 L HA 0.247 4.583 4.340 -0.006 0.000 0.209 206 L C 1.093 177.872 176.870 -0.152 0.000 1.084 206 L CA 0.955 55.729 54.840 -0.110 0.000 0.816 206 L CB -0.258 41.816 42.059 0.024 0.000 0.967 206 L HN 0.572 nan 8.230 nan 0.000 0.460 207 K N -0.442 119.822 120.400 -0.225 0.000 2.523 207 K HA 0.398 4.714 4.320 -0.006 0.000 0.257 207 K C -1.244 175.171 176.600 -0.308 0.000 0.932 207 K CA -0.374 55.769 56.287 -0.242 0.000 0.812 207 K CB 2.637 34.992 32.500 -0.241 0.000 1.326 207 K HN -0.294 nan 8.250 nan 0.000 0.433 208 T N 3.175 117.567 114.554 -0.269 0.000 2.770 208 T HA 0.434 4.780 4.350 -0.006 0.000 0.283 208 T C -0.319 174.219 174.700 -0.269 0.000 0.988 208 T CA -0.562 61.382 62.100 -0.260 0.000 0.957 208 T CB 0.406 69.150 68.868 -0.206 0.000 0.930 208 T HN 0.233 nan 8.240 nan 0.000 0.443 209 L N 4.955 125.953 121.223 -0.375 0.000 2.307 209 L HA 0.738 5.074 4.340 -0.006 0.000 0.284 209 L C -0.424 176.127 176.870 -0.531 0.000 1.023 209 L CA -0.870 53.600 54.840 -0.617 0.000 0.810 209 L CB 1.495 42.900 42.059 -1.089 0.000 1.231 209 L HN 0.582 nan 8.230 nan 0.000 0.423 210 I N 1.459 121.851 120.570 -0.296 0.000 2.785 210 I HA 0.276 4.442 4.170 -0.006 0.000 0.293 210 I C -1.345 174.953 176.117 0.300 0.000 1.446 210 I CA -0.323 60.986 61.300 0.016 0.000 1.028 210 I CB 2.519 40.512 38.000 -0.012 0.000 1.349 210 I HN 0.524 nan 8.210 nan 0.000 0.438 211 D N 3.344 123.944 120.400 0.334 0.000 2.511 211 D HA 0.196 4.832 4.640 -0.006 0.000 0.283 211 D C 0.298 176.663 176.300 0.109 0.000 1.198 211 D CA 0.054 54.198 54.000 0.239 0.000 1.097 211 D CB 1.004 41.902 40.800 0.162 0.000 1.160 211 D HN 0.605 nan 8.370 nan 0.000 0.589 212 D N -0.522 119.912 120.400 0.056 0.000 2.120 212 D HA -0.068 4.568 4.640 -0.006 0.000 0.202 212 D C -0.126 176.191 176.300 0.029 0.000 0.972 212 D CA 0.679 54.699 54.000 0.033 0.000 0.837 212 D CB -0.098 40.710 40.800 0.013 0.000 0.989 212 D HN 0.231 nan 8.370 nan 0.000 0.469 213 D N -0.178 120.238 120.400 0.027 0.000 2.357 213 D HA 0.012 4.648 4.640 -0.006 0.000 0.242 213 D C 0.196 176.515 176.300 0.032 0.000 1.153 213 D CA -0.045 53.968 54.000 0.022 0.000 0.918 213 D CB 0.423 41.232 40.800 0.015 0.000 1.181 213 D HN 0.080 nan 8.370 nan 0.000 0.435 214 N N 1.178 119.891 118.700 0.020 0.000 2.660 214 N HA 0.232 4.968 4.740 -0.006 0.000 0.316 214 N C -2.746 172.770 175.510 0.011 0.000 1.774 214 N CA -1.150 51.910 53.050 0.018 0.000 0.946 214 N CB 0.307 38.802 38.487 0.012 0.000 1.322 214 N HN 0.129 nan 8.380 nan 0.000 0.492 215 P HA 0.337 nan 4.420 nan 0.000 0.272 215 P C -2.725 174.569 177.300 -0.010 0.000 1.230 215 P CA -0.969 62.134 63.100 0.004 0.000 0.788 215 P CB -0.023 31.680 31.700 0.006 0.000 0.949 216 P HA -0.004 nan 4.420 nan 0.000 0.266 216 P C -0.521 176.701 177.300 -0.130 0.000 1.195 216 P CA 0.288 63.357 63.100 -0.051 0.000 0.768 216 P CB 0.187 31.913 31.700 0.043 0.000 0.838 217 V N 2.877 122.658 119.914 -0.222 0.000 2.320 217 V HA 0.055 4.171 4.120 -0.006 0.000 0.265 217 V C 1.424 177.327 176.094 -0.319 0.000 1.048 217 V CA 0.220 62.397 62.300 -0.206 0.000 0.865 217 V CB 0.286 32.002 31.823 -0.177 0.000 1.043 217 V HN 0.645 nan 8.190 nan 0.000 0.474 218 S N 3.642 119.216 115.700 -0.211 0.000 2.489 218 S HA 0.146 4.612 4.470 -0.006 0.000 0.228 218 S C 0.047 174.648 174.600 0.002 0.000 0.995 218 S CA 0.363 58.453 58.200 -0.183 0.000 0.934 218 S CB -0.017 63.152 63.200 -0.051 0.000 0.771 218 S HN 0.615 nan 8.310 nan 0.000 0.522 219 F N -0.541 119.317 119.950 -0.153 0.000 2.688 219 F HA 0.636 5.157 4.527 -0.010 0.000 0.308 219 F C -1.740 174.016 175.800 -0.072 0.000 1.117 219 F CA -1.020 56.907 58.000 -0.122 0.000 0.976 219 F CB 1.764 40.697 39.000 -0.110 0.000 1.291 219 F HN -0.103 nan 8.300 nan 0.000 0.439 220 V N 5.249 124.523 119.914 -1.066 0.000 2.969 220 V HA 0.727 4.844 4.120 -0.006 0.000 0.304 220 V C -2.038 173.487 176.094 -0.948 0.000 1.192 220 V CA -0.480 61.364 62.300 -0.760 0.000 0.962 220 V CB 2.299 33.891 31.823 -0.385 0.000 1.045 220 V HN 0.949 nan 8.190 nan 0.000 0.428 221 K N 4.591 124.725 120.400 -0.442 0.000 2.546 221 K HA 0.552 4.869 4.320 -0.006 0.000 0.264 221 K C -1.600 175.146 176.600 0.244 0.000 0.937 221 K CA -0.747 55.446 56.287 -0.158 0.000 0.833 221 K CB 1.812 34.185 32.500 -0.212 0.000 1.378 221 K HN 0.390 nan 8.250 nan 0.000 0.432 222 F N 2.077 122.376 119.950 0.582 0.000 2.471 222 F HA 0.085 4.611 4.527 -0.003 0.000 0.353 222 F C 1.378 177.350 175.800 0.287 0.000 1.113 222 F CA 0.214 58.434 58.000 0.366 0.000 1.262 222 F CB 1.262 40.383 39.000 0.200 0.000 1.146 222 F HN 0.716 nan 8.300 nan 0.000 0.578 223 S N 2.954 118.783 115.700 0.215 0.000 2.580 223 S HA 0.118 4.584 4.470 -0.006 0.000 0.266 223 S C -1.870 172.650 174.600 -0.135 0.000 1.354 223 S CA -1.068 56.831 58.200 -0.502 0.000 1.008 223 S CB 0.753 63.521 63.200 -0.720 0.000 0.898 223 S HN 0.412 nan 8.310 nan 0.000 0.555 224 P HA -0.059 nan 4.420 nan 0.000 0.223 224 P C 0.544 177.833 177.300 -0.019 0.000 1.144 224 P CA 1.179 64.273 63.100 -0.009 0.000 0.783 224 P CB -0.286 31.418 31.700 0.007 0.000 0.771 225 N N -2.207 116.465 118.700 -0.047 0.000 2.230 225 N HA 0.155 4.891 4.740 -0.006 0.000 0.202 225 N C 1.258 176.708 175.510 -0.100 0.000 1.119 225 N CA 0.430 53.448 53.050 -0.054 0.000 0.851 225 N CB -0.626 37.843 38.487 -0.030 0.000 0.990 225 N HN 0.096 nan 8.380 nan 0.000 0.497 226 G N 0.645 109.388 108.800 -0.094 0.000 2.267 226 G HA2 -0.408 3.548 3.960 -0.006 0.000 0.257 226 G HA3 -0.408 3.548 3.960 -0.006 0.000 0.257 226 G C 1.026 175.865 174.900 -0.101 0.000 0.998 226 G CA 0.662 45.651 45.100 -0.186 0.000 0.620 226 G HN 0.460 nan 8.290 nan 0.000 0.529 227 K N -0.777 119.520 120.400 -0.172 0.000 2.296 227 K HA 0.209 4.525 4.320 -0.006 0.000 0.200 227 K C 0.325 176.661 176.600 -0.440 0.000 1.048 227 K CA 0.726 56.792 56.287 -0.367 0.000 0.966 227 K CB 0.090 32.181 32.500 -0.682 0.000 0.754 227 K HN 0.555 nan 8.250 nan 0.000 0.466 228 Y N -0.399 120.035 120.300 0.223 0.000 2.524 228 Y HA 0.466 5.011 4.550 -0.008 0.000 0.344 228 Y C -0.234 175.881 175.900 0.357 0.000 1.012 228 Y CA -1.261 57.014 58.100 0.291 0.000 1.068 228 Y CB 1.571 40.185 38.460 0.257 0.000 1.249 228 Y HN -0.241 nan 8.280 nan 0.000 0.468 229 I N 2.600 123.495 120.570 0.543 0.000 2.509 229 I HA 0.333 4.500 4.170 -0.006 0.000 0.293 229 I C -1.441 174.963 176.117 0.480 0.000 1.020 229 I CA -0.857 60.659 61.300 0.360 0.000 1.088 229 I CB 1.997 40.056 38.000 0.099 0.000 1.267 229 I HN 0.373 nan 8.210 nan 0.000 0.430 230 L N 6.898 128.371 121.223 0.417 0.000 2.316 230 L HA 0.761 5.097 4.340 -0.006 0.000 0.280 230 L C -0.421 176.569 176.870 0.201 0.000 1.006 230 L CA -0.104 54.929 54.840 0.323 0.000 0.836 230 L CB 1.115 43.287 42.059 0.188 0.000 1.221 230 L HN 0.638 nan 8.230 nan 0.000 0.418 231 A N 4.477 127.435 122.820 0.232 0.000 2.304 231 A HA 0.894 5.210 4.320 -0.006 0.000 0.323 231 A C -0.350 177.342 177.584 0.179 0.000 1.195 231 A CA -0.167 51.961 52.037 0.152 0.000 0.826 231 A CB 1.023 20.109 19.000 0.144 0.000 1.184 231 A HN 0.926 nan 8.150 nan 0.000 0.496 232 A N 2.258 125.185 122.820 0.178 0.000 2.301 232 A HA 0.766 5.082 4.320 -0.006 0.000 0.312 232 A C 0.445 178.082 177.584 0.088 0.000 1.182 232 A CA 0.095 52.225 52.037 0.156 0.000 0.826 232 A CB 0.282 19.397 19.000 0.192 0.000 1.134 232 A HN 1.403 nan 8.150 nan 0.000 0.501 233 T N -0.154 114.446 114.554 0.077 0.000 2.908 233 T HA 0.540 4.886 4.350 -0.006 0.000 0.290 233 T C 0.253 174.964 174.700 0.018 0.000 1.034 233 T CA -0.697 61.421 62.100 0.031 0.000 1.010 233 T CB 0.996 69.888 68.868 0.040 0.000 1.068 233 T HN 0.369 nan 8.240 nan 0.000 0.481 234 L N 1.779 122.998 121.223 -0.006 0.000 2.747 234 L HA 0.172 4.509 4.340 -0.006 0.000 0.248 234 L C 0.528 177.387 176.870 -0.018 0.000 1.191 234 L CA 0.144 54.979 54.840 -0.008 0.000 1.003 234 L CB -0.680 41.378 42.059 -0.002 0.000 1.235 234 L HN 0.768 nan 8.230 nan 0.000 0.426 235 D N -1.850 118.538 120.400 -0.020 0.000 2.788 235 D HA 0.005 4.641 4.640 -0.006 0.000 0.289 235 D C 0.022 176.288 176.300 -0.057 0.000 1.340 235 D CA -0.609 53.373 54.000 -0.030 0.000 0.831 235 D CB -0.201 40.590 40.800 -0.014 0.000 1.103 235 D HN 0.038 nan 8.370 nan 0.000 0.476 236 N N 0.082 118.718 118.700 -0.107 0.000 2.740 236 N HA -0.129 4.607 4.740 -0.006 0.000 0.248 236 N C -0.922 174.497 175.510 -0.152 0.000 1.062 236 N CA 1.145 54.034 53.050 -0.268 0.000 0.704 236 N CB -1.709 36.619 38.487 -0.266 0.000 0.968 236 N HN 0.397 nan 8.380 nan 0.000 0.547 237 T N 0.333 114.917 114.554 0.050 0.000 2.933 237 T HA 0.666 5.012 4.350 -0.006 0.000 0.305 237 T C 0.124 174.920 174.700 0.159 0.000 1.092 237 T CA -0.600 61.586 62.100 0.143 0.000 1.008 237 T CB 2.387 71.277 68.868 0.036 0.000 1.102 237 T HN 0.085 nan 8.240 nan 0.000 0.469 238 L N 2.200 123.473 121.223 0.083 0.000 2.342 238 L HA 0.678 5.014 4.340 -0.006 0.000 0.271 238 L C -0.244 176.638 176.870 0.020 0.000 1.008 238 L CA -0.865 54.003 54.840 0.047 0.000 0.818 238 L CB 1.944 43.951 42.059 -0.086 0.000 1.296 238 L HN 0.394 nan 8.230 nan 0.000 0.427 239 K N 2.644 123.091 120.400 0.077 0.000 2.482 239 K HA 0.490 4.806 4.320 -0.006 0.000 0.251 239 K C -1.522 175.135 176.600 0.095 0.000 0.936 239 K CA -0.805 55.454 56.287 -0.046 0.000 0.791 239 K CB 2.828 35.295 32.500 -0.054 0.000 1.213 239 K HN 0.270 nan 8.250 nan 0.000 0.428 240 L N 3.338 124.547 121.223 -0.023 0.000 2.265 240 L HA 0.409 4.746 4.340 -0.006 0.000 0.288 240 L C -1.529 175.364 176.870 0.039 0.000 1.058 240 L CA 0.049 54.975 54.840 0.144 0.000 0.809 240 L CB 0.259 42.407 42.059 0.149 0.000 1.179 240 L HN 0.501 nan 8.230 nan 0.000 0.429 241 W N 4.029 125.434 121.300 0.174 0.000 2.606 241 W HA 0.321 4.976 4.660 -0.008 0.000 0.332 241 W C -0.063 176.644 176.519 0.312 0.000 1.052 241 W CA -0.475 56.971 57.345 0.169 0.000 1.223 241 W CB 1.115 30.649 29.460 0.124 0.000 1.383 241 W HN 0.443 nan 8.180 nan 0.000 0.524 242 D N 2.715 123.416 120.400 0.502 0.000 2.325 242 D HA -0.074 4.562 4.640 -0.006 0.000 0.251 242 D C 0.618 177.136 176.300 0.364 0.000 1.196 242 D CA -0.069 54.214 54.000 0.473 0.000 0.866 242 D CB 0.762 41.773 40.800 0.351 0.000 1.101 242 D HN 0.571 nan 8.370 nan 0.000 0.476 243 Y N 3.934 124.367 120.300 0.222 0.000 2.145 243 Y HA -0.251 4.298 4.550 -0.002 0.000 0.286 243 Y C 2.388 178.348 175.900 0.101 0.000 1.145 243 Y CA 2.170 60.362 58.100 0.152 0.000 1.148 243 Y CB -0.295 38.271 38.460 0.177 0.000 0.981 243 Y HN 0.444 nan 8.280 nan 0.000 0.507 244 S N -0.314 115.439 115.700 0.089 0.000 2.419 244 S HA -0.203 4.263 4.470 -0.006 0.000 0.235 244 S C 1.706 176.245 174.600 -0.100 0.000 1.019 244 S CA 1.893 60.075 58.200 -0.031 0.000 0.982 244 S CB -0.315 62.934 63.200 0.082 0.000 0.789 244 S HN 0.646 nan 8.310 nan 0.000 0.490 245 K N -0.913 119.472 120.400 -0.025 0.000 2.380 245 K HA 0.291 4.607 4.320 -0.006 0.000 0.198 245 K C 1.063 177.682 176.600 0.032 0.000 1.070 245 K CA 0.448 56.740 56.287 0.009 0.000 1.040 245 K CB 0.453 32.987 32.500 0.057 0.000 0.903 245 K HN 0.373 nan 8.250 nan 0.000 0.549 246 G N 2.570 111.405 108.800 0.058 0.000 2.179 246 G HA2 -0.297 3.659 3.960 -0.006 0.000 0.257 246 G HA3 -0.297 3.659 3.960 -0.006 0.000 0.257 246 G C -0.260 174.875 174.900 0.392 0.000 1.010 246 G CA 0.379 45.594 45.100 0.191 0.000 0.736 246 G HN 0.163 nan 8.290 nan 0.000 0.513 247 K N -0.049 120.522 120.400 0.285 0.000 2.293 247 K HA 0.415 4.731 4.320 -0.006 0.000 0.267 247 K C 0.451 176.985 176.600 -0.111 0.000 1.010 247 K CA -0.628 55.703 56.287 0.073 0.000 0.875 247 K CB 1.450 33.976 32.500 0.043 0.000 1.106 247 K HN 0.260 nan 8.250 nan 0.000 0.450 248 C N 4.945 123.851 119.300 -0.657 0.000 2.632 248 C HA 0.188 4.644 4.460 -0.006 0.000 0.415 248 C C 1.539 176.270 174.990 -0.431 0.000 1.332 248 C CA -0.237 58.202 59.018 -0.966 0.000 1.874 248 C CB -0.885 26.036 27.740 -1.364 0.000 2.596 248 C HN 0.905 nan 8.230 nan 0.000 0.590 249 L N 3.969 125.005 121.223 -0.311 0.000 2.609 249 L HA 0.344 4.681 4.340 -0.006 0.000 0.230 249 L C 0.696 177.430 176.870 -0.228 0.000 1.064 249 L CA 0.502 55.230 54.840 -0.187 0.000 0.873 249 L CB -0.325 41.685 42.059 -0.082 0.000 1.139 249 L HN 0.597 nan 8.230 nan 0.000 0.490 250 K N 0.180 120.385 120.400 -0.324 0.000 2.546 250 K HA 0.526 4.842 4.320 -0.006 0.000 0.264 250 K C -1.228 174.951 176.600 -0.702 0.000 0.937 250 K CA -0.324 55.687 56.287 -0.460 0.000 0.833 250 K CB 2.707 34.954 32.500 -0.420 0.000 1.378 250 K HN -0.297 nan 8.250 nan 0.000 0.432 251 T N 1.550 115.620 114.554 -0.807 0.000 2.876 251 T HA 0.606 4.952 4.350 -0.006 0.000 0.289 251 T C -1.383 172.769 174.700 -0.913 0.000 1.014 251 T CA -0.536 61.121 62.100 -0.738 0.000 0.986 251 T CB 0.637 69.280 68.868 -0.375 0.000 1.021 251 T HN 0.287 nan 8.240 nan 0.000 0.458 252 Y N 1.674 121.761 120.300 -0.356 0.000 2.326 252 Y HA 0.603 5.150 4.550 -0.006 0.000 0.329 252 Y C 0.741 176.452 175.900 -0.316 0.000 0.973 252 Y CA -0.949 56.759 58.100 -0.653 0.000 1.162 252 Y CB 1.755 39.398 38.460 -1.361 0.000 1.147 252 Y HN 0.782 nan 8.280 nan 0.000 0.456 253 T N -1.703 112.936 114.554 0.141 0.000 2.804 253 T HA 0.751 5.097 4.350 -0.006 0.000 0.290 253 T C 0.572 175.592 174.700 0.533 0.000 1.099 253 T CA -0.360 61.941 62.100 0.335 0.000 1.011 253 T CB 1.767 70.723 68.868 0.146 0.000 1.291 253 T HN 1.133 nan 8.240 nan 0.000 0.523 254 G N 0.518 109.530 108.800 0.353 0.000 2.278 254 G HA2 -0.097 3.859 3.960 -0.006 0.000 0.210 254 G HA3 -0.097 3.859 3.960 -0.006 0.000 0.210 254 G C 0.002 174.974 174.900 0.120 0.000 1.000 254 G CA 0.495 45.772 45.100 0.294 0.000 0.635 254 G HN 1.462 nan 8.290 nan 0.000 0.495 255 H N -0.522 118.408 119.070 -0.233 0.000 2.669 255 H HA 0.847 5.400 4.556 -0.005 0.000 0.318 255 H C -0.028 175.166 175.328 -0.224 0.000 1.429 255 H CA -0.569 55.065 56.048 -0.690 0.000 1.460 255 H CB 1.399 30.612 29.762 -0.914 0.000 1.784 255 H HN 0.198 nan 8.280 nan 0.000 0.750 256 K N 0.845 121.051 120.400 -0.323 0.000 2.483 256 K HA 0.253 4.569 4.320 -0.006 0.000 0.256 256 K C -1.391 175.128 176.600 -0.134 0.000 0.961 256 K CA -0.813 55.343 56.287 -0.217 0.000 0.873 256 K CB 0.630 33.100 32.500 -0.050 0.000 1.107 256 K HN 0.693 nan 8.250 nan 0.000 0.432 257 N N 3.710 122.300 118.700 -0.183 0.000 2.685 257 N HA 0.146 4.882 4.740 -0.006 0.000 0.252 257 N C -1.053 174.433 175.510 -0.040 0.000 1.261 257 N CA -0.168 52.855 53.050 -0.046 0.000 0.768 257 N CB 1.239 39.723 38.487 -0.005 0.000 1.304 257 N HN 0.769 nan 8.380 nan 0.000 0.536 258 E N 0.519 120.711 120.200 -0.014 0.000 2.639 258 E HA 0.103 4.449 4.350 -0.006 0.000 0.225 258 E C 0.561 177.126 176.600 -0.058 0.000 0.921 258 E CA 0.146 56.526 56.400 -0.033 0.000 1.184 258 E CB 0.986 30.664 29.700 -0.037 0.000 1.160 258 E HN 0.236 nan 8.360 nan 0.000 0.547 259 K N -0.550 119.791 120.400 -0.099 0.000 2.494 259 K HA 0.154 4.470 4.320 -0.006 0.000 0.201 259 K C -0.482 175.961 176.600 -0.261 0.000 1.338 259 K CA 0.461 56.572 56.287 -0.293 0.000 0.935 259 K CB 0.174 32.299 32.500 -0.626 0.000 1.514 259 K HN -0.122 nan 8.250 nan 0.000 0.490 260 Y N 0.417 120.770 120.300 0.088 0.000 2.335 260 Y HA 0.289 4.835 4.550 -0.007 0.000 0.323 260 Y C 0.055 176.014 175.900 0.098 0.000 1.224 260 Y CA -1.022 57.145 58.100 0.113 0.000 1.241 260 Y CB 1.012 39.527 38.460 0.090 0.000 1.235 260 Y HN -0.061 nan 8.280 nan 0.000 0.492 261 C N 4.840 124.316 119.300 0.293 0.000 2.210 261 C HA 0.369 4.825 4.460 -0.006 0.000 0.377 261 C C 0.437 175.454 174.990 0.045 0.000 1.037 261 C CA -1.000 58.120 59.018 0.171 0.000 1.405 261 C CB -2.692 25.233 27.740 0.309 0.000 1.802 261 C HN 0.510 nan 8.230 nan 0.000 0.495 262 I N 2.644 123.226 120.570 0.020 0.000 2.474 262 I HA 0.254 4.420 4.170 -0.006 0.000 0.287 262 I C 0.295 176.217 176.117 -0.326 0.000 1.048 262 I CA -0.034 61.239 61.300 -0.046 0.000 1.383 262 I CB 0.591 38.620 38.000 0.048 0.000 1.412 262 I HN 0.363 nan 8.210 nan 0.000 0.531 263 F N 4.164 123.890 119.950 -0.374 0.000 2.418 263 F HA 0.511 5.035 4.527 -0.005 0.000 0.341 263 F C 0.709 176.053 175.800 -0.759 0.000 1.120 263 F CA 0.197 57.680 58.000 -0.861 0.000 1.232 263 F CB 0.849 39.577 39.000 -0.453 0.000 1.175 263 F HN 0.463 nan 8.300 nan 0.000 0.569 264 A N 2.738 125.026 122.820 -0.886 0.000 2.527 264 A HA 0.781 5.097 4.320 -0.006 0.000 0.293 264 A C -1.283 176.308 177.584 0.011 0.000 1.117 264 A CA -0.834 51.046 52.037 -0.261 0.000 0.723 264 A CB 1.711 20.647 19.000 -0.107 0.000 1.313 264 A HN 0.742 nan 8.150 nan 0.000 0.411 265 N N -0.210 118.515 118.700 0.041 0.000 2.367 265 N HA 0.393 5.129 4.740 -0.006 0.000 0.278 265 N C -1.862 173.655 175.510 0.012 0.000 1.117 265 N CA -0.287 52.840 53.050 0.129 0.000 0.867 265 N CB 1.499 40.076 38.487 0.151 0.000 1.649 265 N HN 0.459 nan 8.380 nan 0.000 0.479 266 F N 0.966 121.022 119.950 0.177 0.000 2.438 266 F HA 0.205 4.730 4.527 -0.003 0.000 0.356 266 F C 1.388 177.281 175.800 0.154 0.000 1.099 266 F CA -0.158 57.934 58.000 0.153 0.000 1.185 266 F CB 1.076 40.172 39.000 0.160 0.000 1.115 266 F HN 0.226 nan 8.300 nan 0.000 0.526 267 S N 3.042 118.927 115.700 0.307 0.000 2.429 267 S HA 0.523 4.989 4.470 -0.006 0.000 0.302 267 S C 0.253 174.964 174.600 0.186 0.000 1.115 267 S CA -0.591 57.778 58.200 0.282 0.000 1.095 267 S CB 0.898 64.340 63.200 0.404 0.000 0.987 267 S HN 0.614 nan 8.310 nan 0.000 0.474 268 V N 2.349 122.354 119.914 0.150 0.000 3.392 268 V HA 0.210 4.326 4.120 -0.006 0.000 0.294 268 V C 1.482 177.607 176.094 0.051 0.000 1.561 268 V CA 0.505 62.843 62.300 0.064 0.000 1.056 268 V CB -0.562 31.309 31.823 0.079 0.000 0.882 268 V HN 0.807 nan 8.190 nan 0.000 0.440 269 T N -1.345 113.268 114.554 0.099 0.000 2.915 269 T HA 0.244 4.591 4.350 -0.006 0.000 0.269 269 T C 1.286 176.027 174.700 0.068 0.000 1.071 269 T CA 1.512 63.664 62.100 0.088 0.000 1.132 269 T CB -0.133 68.804 68.868 0.115 0.000 0.878 269 T HN 0.813 nan 8.240 nan 0.000 0.479 270 G N 0.743 109.594 108.800 0.084 0.000 3.414 270 G HA2 0.594 4.550 3.960 -0.006 0.000 0.189 270 G HA3 0.594 4.550 3.960 -0.006 0.000 0.189 270 G C 0.455 175.312 174.900 -0.073 0.000 1.329 270 G CA -0.273 44.877 45.100 0.083 0.000 0.851 270 G HN 0.548 nan 8.290 nan 0.000 0.671 271 G N -0.475 108.226 108.800 -0.166 0.000 2.683 271 G HA2 0.439 4.395 3.960 -0.006 0.000 0.260 271 G HA3 0.439 4.395 3.960 -0.006 0.000 0.260 271 G C -0.482 173.702 174.900 -1.194 0.000 1.238 271 G CA -0.397 44.254 45.100 -0.747 0.000 0.934 271 G HN 0.255 nan 8.290 nan 0.000 0.534 272 K N 0.284 120.029 120.400 -1.092 0.000 2.284 272 K HA 0.246 4.563 4.320 -0.006 0.000 0.287 272 K C -1.001 175.228 176.600 -0.618 0.000 1.081 272 K CA 0.021 55.914 56.287 -0.656 0.000 0.910 272 K CB 0.776 33.124 32.500 -0.252 0.000 1.088 272 K HN 0.538 nan 8.250 nan 0.000 0.478 273 W N 2.805 124.179 121.300 0.123 0.000 2.902 273 W HA 0.526 5.183 4.660 -0.006 0.000 0.346 273 W C -0.201 176.325 176.519 0.011 0.000 1.139 273 W CA -1.155 56.239 57.345 0.083 0.000 1.139 273 W CB 0.945 30.462 29.460 0.095 0.000 1.439 273 W HN 0.093 nan 8.180 nan 0.000 0.558 274 I N 2.707 123.396 120.570 0.197 0.000 2.362 274 I HA 0.379 4.545 4.170 -0.006 0.000 0.289 274 I C -0.529 175.712 176.117 0.206 0.000 0.994 274 I CA -1.036 60.235 61.300 -0.048 0.000 1.158 274 I CB 0.842 38.500 38.000 -0.570 0.000 1.315 274 I HN 0.144 nan 8.210 nan 0.000 0.451 275 V N 5.037 125.019 119.914 0.112 0.000 2.513 275 V HA 0.656 4.772 4.120 -0.006 0.000 0.299 275 V C 0.075 176.226 176.094 0.094 0.000 1.035 275 V CA -0.336 62.010 62.300 0.077 0.000 0.889 275 V CB 2.060 33.881 31.823 -0.002 0.000 0.988 275 V HN 0.872 nan 8.190 nan 0.000 0.440 276 S N 2.254 118.023 115.700 0.115 0.000 2.556 276 S HA 0.744 5.210 4.470 -0.006 0.000 0.271 276 S C -0.079 174.563 174.600 0.071 0.000 1.135 276 S CA -0.025 58.235 58.200 0.099 0.000 0.858 276 S CB 1.783 65.094 63.200 0.186 0.000 1.114 276 S HN 1.144 nan 8.310 nan 0.000 0.468 277 G N 1.220 110.053 108.800 0.055 0.000 2.572 277 G HA2 0.522 4.478 3.960 -0.006 0.000 0.261 277 G HA3 0.522 4.478 3.960 -0.006 0.000 0.261 277 G C -0.334 174.653 174.900 0.145 0.000 1.197 277 G CA -0.135 45.008 45.100 0.072 0.000 0.870 277 G HN 0.747 nan 8.290 nan 0.000 0.548 278 S N -1.189 114.611 115.700 0.166 0.000 2.632 278 S HA 0.354 4.820 4.470 -0.006 0.000 0.289 278 S C 0.448 175.122 174.600 0.125 0.000 1.115 278 S CA -0.627 57.679 58.200 0.177 0.000 0.889 278 S CB 1.819 65.130 63.200 0.185 0.000 1.116 278 S HN 0.578 nan 8.310 nan 0.000 0.486 279 E N 0.483 120.750 120.200 0.111 0.000 2.476 279 E HA 0.028 4.374 4.350 -0.006 0.000 0.191 279 E C -0.139 176.517 176.600 0.094 0.000 1.064 279 E CA 0.263 56.727 56.400 0.107 0.000 0.866 279 E CB 0.065 29.869 29.700 0.174 0.000 0.952 279 E HN 0.597 nan 8.360 nan 0.000 0.492 280 D N -0.447 120.023 120.400 0.116 0.000 2.342 280 D HA -0.015 4.621 4.640 -0.006 0.000 0.221 280 D C -0.095 176.270 176.300 0.109 0.000 1.101 280 D CA -0.268 53.802 54.000 0.117 0.000 0.837 280 D CB -0.024 40.867 40.800 0.152 0.000 0.938 280 D HN -0.107 nan 8.370 nan 0.000 0.508 281 N N -0.555 118.204 118.700 0.097 0.000 2.925 281 N HA -0.158 4.578 4.740 -0.006 0.000 0.244 281 N C -0.654 174.927 175.510 0.120 0.000 1.000 281 N CA 0.472 53.579 53.050 0.095 0.000 0.895 281 N CB -1.722 36.819 38.487 0.090 0.000 1.119 281 N HN 0.404 nan 8.380 nan 0.000 0.569 282 L N 0.380 121.681 121.223 0.131 0.000 2.334 282 L HA 0.603 4.939 4.340 -0.006 0.000 0.272 282 L C 0.560 177.473 176.870 0.072 0.000 1.020 282 L CA -1.128 53.747 54.840 0.058 0.000 0.812 282 L CB 1.793 43.816 42.059 -0.060 0.000 1.264 282 L HN -0.238 nan 8.230 nan 0.000 0.439 283 V N 1.954 121.813 119.914 -0.092 0.000 2.465 283 V HA 0.239 4.355 4.120 -0.006 0.000 0.279 283 V C -0.652 175.272 176.094 -0.282 0.000 1.045 283 V CA -0.253 61.960 62.300 -0.144 0.000 0.938 283 V CB 0.920 32.558 31.823 -0.308 0.000 0.986 283 V HN 0.397 nan 8.190 nan 0.000 0.467 284 Y N 4.715 124.798 120.300 -0.361 0.000 2.387 284 Y HA 0.711 5.256 4.550 -0.007 0.000 0.336 284 Y C 0.208 175.678 175.900 -0.716 0.000 1.067 284 Y CA -0.629 57.084 58.100 -0.645 0.000 1.114 284 Y CB 1.869 39.796 38.460 -0.889 0.000 1.208 284 Y HN 0.440 nan 8.280 nan 0.000 0.458 285 I N 2.437 122.589 120.570 -0.696 0.000 2.619 285 I HA 0.329 4.496 4.170 -0.006 0.000 0.292 285 I C -1.377 174.473 176.117 -0.445 0.000 1.100 285 I CA -0.821 60.223 61.300 -0.427 0.000 1.043 285 I CB 2.084 39.862 38.000 -0.370 0.000 1.239 285 I HN 0.443 nan 8.210 nan 0.000 0.420 286 W N 3.310 124.582 121.300 -0.046 0.000 2.883 286 W HA 0.291 4.946 4.660 -0.009 0.000 0.335 286 W C -0.084 176.554 176.519 0.198 0.000 1.083 286 W CA -0.716 56.646 57.345 0.028 0.000 1.233 286 W CB 1.719 31.155 29.460 -0.040 0.000 1.412 286 W HN 0.487 nan 8.180 nan 0.000 0.490 287 N N 3.213 122.232 118.700 0.532 0.000 2.332 287 N HA -0.118 4.619 4.740 -0.006 0.000 0.274 287 N C 0.830 176.590 175.510 0.416 0.000 1.351 287 N CA 0.419 53.810 53.050 0.568 0.000 0.875 287 N CB 0.753 39.500 38.487 0.434 0.000 1.140 287 N HN 0.556 nan 8.380 nan 0.000 0.489 288 L N 4.559 125.961 121.223 0.298 0.000 2.012 288 L HA -0.272 4.064 4.340 -0.006 0.000 0.210 288 L C 2.208 179.232 176.870 0.255 0.000 1.073 288 L CA 1.627 56.601 54.840 0.224 0.000 0.748 288 L CB -0.050 42.086 42.059 0.129 0.000 0.891 288 L HN 0.662 nan 8.230 nan 0.000 0.431 289 Q N -1.165 118.736 119.800 0.167 0.000 1.990 289 Q HA -0.193 4.143 4.340 -0.006 0.000 0.200 289 Q C 2.021 178.095 176.000 0.124 0.000 0.980 289 Q CA 2.292 58.162 55.803 0.111 0.000 0.832 289 Q CB -0.338 28.446 28.738 0.077 0.000 0.897 289 Q HN 0.638 nan 8.270 nan 0.000 0.427 290 T N -2.632 112.021 114.554 0.166 0.000 3.081 290 T HA 0.163 4.509 4.350 -0.006 0.000 0.250 290 T C 0.589 175.398 174.700 0.181 0.000 1.100 290 T CA 0.368 62.558 62.100 0.149 0.000 1.038 290 T CB 0.160 69.121 68.868 0.155 0.000 0.962 290 T HN 0.301 nan 8.240 nan 0.000 0.516 291 K N 0.061 120.631 120.400 0.284 0.000 3.584 291 K HA -0.174 4.142 4.320 -0.006 0.000 0.300 291 K C -0.138 176.741 176.600 0.465 0.000 1.285 291 K CA 1.305 57.818 56.287 0.376 0.000 1.008 291 K CB -1.732 30.828 32.500 0.101 0.000 1.271 291 K HN 0.608 nan 8.250 nan 0.000 0.447 292 E N 1.158 121.571 120.200 0.355 0.000 2.529 292 E HA -0.001 4.346 4.350 -0.006 0.000 0.259 292 E C 0.070 176.878 176.600 0.346 0.000 0.966 292 E CA 0.139 56.725 56.400 0.309 0.000 0.937 292 E CB 0.367 30.190 29.700 0.204 0.000 0.923 292 E HN 0.154 nan 8.360 nan 0.000 0.468 293 I N 3.786 124.494 120.570 0.231 0.000 2.517 293 I HA -0.107 4.060 4.170 -0.006 0.000 0.285 293 I C 1.301 177.353 176.117 -0.108 0.000 1.106 293 I CA 0.080 61.326 61.300 -0.090 0.000 1.402 293 I CB 0.607 38.525 38.000 -0.136 0.000 1.399 293 I HN 0.454 nan 8.210 nan 0.000 0.535 294 V N 2.115 121.906 119.914 -0.205 0.000 3.621 294 V HA 0.316 4.433 4.120 -0.006 0.000 0.263 294 V C 0.473 176.389 176.094 -0.296 0.000 1.272 294 V CA 0.235 62.402 62.300 -0.221 0.000 1.080 294 V CB -0.099 31.550 31.823 -0.289 0.000 0.816 294 V HN 0.813 nan 8.190 nan 0.000 0.451 295 Q N 0.283 119.861 119.800 -0.370 0.000 2.403 295 Q HA 0.478 4.815 4.340 -0.006 0.000 0.267 295 Q C -1.759 173.946 176.000 -0.492 0.000 0.991 295 Q CA -0.452 55.130 55.803 -0.368 0.000 0.906 295 Q CB 2.822 31.363 28.738 -0.327 0.000 1.422 295 Q HN 0.443 nan 8.270 nan 0.000 0.400 296 K N 3.266 123.381 120.400 -0.474 0.000 2.483 296 K HA 0.477 4.793 4.320 -0.006 0.000 0.256 296 K C -0.928 175.417 176.600 -0.424 0.000 0.961 296 K CA -0.481 55.433 56.287 -0.622 0.000 0.873 296 K CB 1.405 33.487 32.500 -0.698 0.000 1.107 296 K HN 0.428 nan 8.250 nan 0.000 0.432 297 L N 3.545 124.510 121.223 -0.430 0.000 2.264 297 L HA 0.269 4.605 4.340 -0.006 0.000 0.289 297 L C 0.431 177.187 176.870 -0.190 0.000 1.044 297 L CA -0.573 54.047 54.840 -0.367 0.000 0.807 297 L CB 0.942 42.550 42.059 -0.751 0.000 1.192 297 L HN 0.431 nan 8.230 nan 0.000 0.425 298 Q N 1.448 121.215 119.800 -0.055 0.000 2.256 298 Q HA 0.498 4.835 4.340 -0.006 0.000 0.232 298 Q C 0.775 176.835 176.000 0.099 0.000 0.965 298 Q CA 0.347 56.161 55.803 0.017 0.000 0.908 298 Q CB 1.676 30.409 28.738 -0.007 0.000 1.209 298 Q HN 0.913 nan 8.270 nan 0.000 0.489 299 G N -0.031 108.783 108.800 0.023 0.000 2.813 299 G HA2 -0.124 3.833 3.960 -0.006 0.000 0.194 299 G HA3 -0.124 3.833 3.960 -0.006 0.000 0.194 299 G C -0.147 174.659 174.900 -0.157 0.000 1.010 299 G CA -0.592 44.458 45.100 -0.083 0.000 0.771 299 G HN 0.579 nan 8.290 nan 0.000 0.485 300 H N 1.025 120.128 119.070 0.055 0.000 2.511 300 H HA 0.549 5.101 4.556 -0.007 0.000 0.346 300 H C 1.330 176.668 175.328 0.016 0.000 1.128 300 H CA 1.148 57.214 56.048 0.031 0.000 1.342 300 H CB 1.807 31.591 29.762 0.036 0.000 1.470 300 H HN 0.274 nan 8.280 nan 0.000 0.546 301 T N -1.629 113.018 114.554 0.156 0.000 3.040 301 T HA 0.112 4.458 4.350 -0.006 0.000 0.266 301 T C 0.159 174.894 174.700 0.058 0.000 1.005 301 T CA -0.304 61.843 62.100 0.079 0.000 0.906 301 T CB 0.437 69.334 68.868 0.048 0.000 1.082 301 T HN 0.411 nan 8.240 nan 0.000 0.531 302 D N 0.196 120.630 120.400 0.056 0.000 2.592 302 D HA 0.413 5.049 4.640 -0.006 0.000 0.263 302 D C -0.490 175.780 176.300 -0.050 0.000 1.132 302 D CA -0.777 53.220 54.000 -0.006 0.000 0.996 302 D CB 2.370 43.151 40.800 -0.032 0.000 1.442 302 D HN -0.046 nan 8.370 nan 0.000 0.486 303 V N 1.238 121.087 119.914 -0.108 0.000 2.678 303 V HA -0.042 4.074 4.120 -0.006 0.000 0.304 303 V C 0.263 176.249 176.094 -0.181 0.000 1.086 303 V CA 0.262 62.469 62.300 -0.155 0.000 1.246 303 V CB 0.413 32.010 31.823 -0.376 0.000 0.861 303 V HN 0.284 nan 8.190 nan 0.000 0.491 304 V N 7.690 127.529 119.914 -0.124 0.000 2.372 304 V HA 0.139 4.255 4.120 -0.006 0.000 0.261 304 V C 0.800 176.840 176.094 -0.089 0.000 1.055 304 V CA 0.181 62.380 62.300 -0.168 0.000 0.930 304 V CB 0.802 32.571 31.823 -0.091 0.000 1.031 304 V HN 0.828 nan 8.190 nan 0.000 0.479 305 I N 4.146 124.656 120.570 -0.101 0.000 2.927 305 I HA 0.176 4.342 4.170 -0.006 0.000 0.268 305 I C 1.132 177.311 176.117 0.104 0.000 1.153 305 I CA 1.065 62.358 61.300 -0.011 0.000 1.459 305 I CB 0.676 38.654 38.000 -0.036 0.000 1.149 305 I HN 0.594 nan 8.210 nan 0.000 0.443 306 S N -0.745 114.994 115.700 0.065 0.000 2.542 306 S HA 0.735 5.202 4.470 -0.006 0.000 0.293 306 S C -0.346 174.251 174.600 -0.006 0.000 1.089 306 S CA -0.049 58.215 58.200 0.107 0.000 0.961 306 S CB 0.928 64.089 63.200 -0.065 0.000 1.062 306 S HN 0.387 nan 8.310 nan 0.000 0.483 307 T N 0.524 115.071 114.554 -0.011 0.000 2.903 307 T HA 0.885 5.232 4.350 -0.006 0.000 0.299 307 T C -0.666 174.035 174.700 0.001 0.000 1.093 307 T CA -0.584 61.513 62.100 -0.005 0.000 1.002 307 T CB 1.371 70.242 68.868 0.005 0.000 1.127 307 T HN 1.149 nan 8.240 nan 0.000 0.488 308 A N 0.467 123.345 122.820 0.096 0.000 2.527 308 A HA 0.793 5.109 4.320 -0.006 0.000 0.293 308 A C -0.803 176.986 177.584 0.342 0.000 1.117 308 A CA -0.887 51.280 52.037 0.217 0.000 0.723 308 A CB 1.268 20.403 19.000 0.225 0.000 1.313 308 A HN 1.137 nan 8.150 nan 0.000 0.411 309 C N 0.297 119.790 119.300 0.320 0.000 2.455 309 C HA 0.624 5.081 4.460 -0.006 0.000 0.320 309 C C 0.194 175.194 174.990 0.018 0.000 1.226 309 C CA -0.350 58.782 59.018 0.190 0.000 1.569 309 C CB 0.527 28.376 27.740 0.182 0.000 2.200 309 C HN 1.040 nan 8.230 nan 0.000 0.491 310 H N 4.532 123.348 119.070 -0.424 0.000 2.764 310 H HA 0.172 4.728 4.556 -0.001 0.000 0.341 310 H C -1.160 174.017 175.328 -0.252 0.000 1.072 310 H CA -0.567 55.013 56.048 -0.779 0.000 1.444 310 H CB 1.144 30.362 29.762 -0.907 0.000 1.458 310 H HN 0.436 nan 8.280 nan 0.000 0.572 311 P HA -0.189 nan 4.420 nan 0.000 0.217 311 P C 0.705 178.052 177.300 0.078 0.000 1.148 311 P CA 2.257 65.301 63.100 -0.093 0.000 0.828 311 P CB 0.347 31.941 31.700 -0.177 0.000 0.783 312 T N -6.893 107.828 114.554 0.279 0.000 3.029 312 T HA 0.154 4.501 4.350 -0.006 0.000 0.256 312 T C 0.532 175.312 174.700 0.133 0.000 0.914 312 T CA -0.273 61.939 62.100 0.188 0.000 0.880 312 T CB 0.238 69.193 68.868 0.145 0.000 1.246 312 T HN -0.101 nan 8.240 nan 0.000 0.523 313 E N 2.456 122.715 120.200 0.099 0.000 2.227 313 E HA 0.405 4.752 4.350 -0.006 0.000 0.268 313 E C -0.686 175.921 176.600 0.012 0.000 0.990 313 E CA -0.791 55.574 56.400 -0.058 0.000 0.856 313 E CB 0.712 30.264 29.700 -0.246 0.000 1.159 313 E HN 0.238 nan 8.360 nan 0.000 0.401 314 N N 1.898 120.622 118.700 0.040 0.000 2.895 314 N HA 0.208 4.945 4.740 -0.006 0.000 0.277 314 N C -0.465 175.180 175.510 0.226 0.000 1.185 314 N CA 0.231 53.364 53.050 0.138 0.000 1.106 314 N CB 0.048 38.550 38.487 0.026 0.000 1.422 314 N HN 0.307 nan 8.380 nan 0.000 0.521 315 I N 2.108 122.826 120.570 0.247 0.000 2.478 315 I HA 0.373 4.539 4.170 -0.006 0.000 0.287 315 I C -0.244 176.022 176.117 0.249 0.000 1.042 315 I CA -0.574 60.876 61.300 0.251 0.000 1.067 315 I CB 2.002 40.003 38.000 0.002 0.000 1.233 315 I HN 0.048 nan 8.210 nan 0.000 0.431 316 I N 5.598 126.349 120.570 0.302 0.000 2.359 316 I HA 0.521 4.687 4.170 -0.006 0.000 0.294 316 I C 0.266 176.614 176.117 0.386 0.000 0.987 316 I CA -0.425 60.990 61.300 0.191 0.000 1.225 316 I CB 1.737 39.608 38.000 -0.214 0.000 1.366 316 I HN 0.572 nan 8.210 nan 0.000 0.466 317 A N 5.343 128.436 122.820 0.456 0.000 2.260 317 A HA 0.678 4.994 4.320 -0.006 0.000 0.314 317 A C -0.085 177.597 177.584 0.164 0.000 1.257 317 A CA -0.405 51.801 52.037 0.281 0.000 0.871 317 A CB 0.663 19.688 19.000 0.042 0.000 1.166 317 A HN 0.716 nan 8.150 nan 0.000 0.522 318 S N 1.175 116.996 115.700 0.201 0.000 2.607 318 S HA 0.915 5.381 4.470 -0.006 0.000 0.303 318 S C -0.410 174.263 174.600 0.122 0.000 1.086 318 S CA -0.138 58.170 58.200 0.180 0.000 0.995 318 S CB 1.935 65.356 63.200 0.368 0.000 1.084 318 S HN 2.090 nan 8.310 nan 0.000 0.507 319 A N 0.557 123.338 122.820 -0.064 0.000 2.488 319 A HA 0.867 5.183 4.320 -0.006 0.000 0.295 319 A C -0.370 177.029 177.584 -0.309 0.000 1.045 319 A CA -0.437 51.521 52.037 -0.132 0.000 0.703 319 A CB 1.023 19.970 19.000 -0.089 0.000 1.271 319 A HN 1.658 nan 8.150 nan 0.000 0.400 320 A N 1.812 124.429 122.820 -0.338 0.000 2.309 320 A HA 0.893 5.209 4.320 -0.006 0.000 0.317 320 A C -0.049 177.434 177.584 -0.168 0.000 1.134 320 A CA -0.648 51.179 52.037 -0.350 0.000 0.866 320 A CB 0.591 19.332 19.000 -0.431 0.000 1.329 320 A HN 0.886 nan 8.150 nan 0.000 0.477 321 L N -0.167 120.958 121.223 -0.162 0.000 2.682 321 L HA 0.202 4.538 4.340 -0.006 0.000 0.209 321 L C 2.157 178.983 176.870 -0.074 0.000 1.195 321 L CA -0.403 54.355 54.840 -0.137 0.000 0.869 321 L CB 0.162 42.086 42.059 -0.225 0.000 1.599 321 L HN 1.026 nan 8.230 nan 0.000 0.518 322 E N -0.013 120.153 120.200 -0.058 0.000 2.160 322 E HA -0.239 4.108 4.350 -0.006 0.000 0.195 322 E C 1.165 177.762 176.600 -0.006 0.000 0.991 322 E CA 1.777 58.164 56.400 -0.022 0.000 0.810 322 E CB -0.639 29.055 29.700 -0.010 0.000 0.742 322 E HN 0.644 nan 8.360 nan 0.000 0.466 323 N N 0.617 119.312 118.700 -0.009 0.000 2.512 323 N HA -0.096 4.640 4.740 -0.006 0.000 0.183 323 N C 1.389 176.909 175.510 0.016 0.000 1.073 323 N CA 0.859 53.913 53.050 0.006 0.000 0.911 323 N CB 0.101 38.592 38.487 0.007 0.000 0.964 323 N HN 0.179 nan 8.380 nan 0.000 0.447 324 D N 0.404 120.815 120.400 0.018 0.000 2.856 324 D HA 0.051 4.687 4.640 -0.006 0.000 0.283 324 D C 0.524 176.856 176.300 0.052 0.000 1.051 324 D CA 0.731 54.760 54.000 0.049 0.000 0.965 324 D CB 0.418 41.265 40.800 0.077 0.000 1.201 324 D HN -0.117 nan 8.370 nan 0.000 0.474 325 K N -0.199 120.223 120.400 0.036 0.000 3.529 325 K HA -0.152 4.164 4.320 -0.006 0.000 0.313 325 K C 0.193 176.844 176.600 0.085 0.000 1.316 325 K CA 1.232 57.551 56.287 0.054 0.000 0.988 325 K CB -2.455 30.082 32.500 0.062 0.000 1.252 325 K HN 0.462 nan 8.250 nan 0.000 0.438 326 T N -0.891 113.718 114.554 0.092 0.000 2.925 326 T HA 0.725 5.071 4.350 -0.006 0.000 0.285 326 T C 0.285 175.061 174.700 0.125 0.000 1.021 326 T CA -1.005 61.147 62.100 0.088 0.000 1.042 326 T CB 1.839 70.739 68.868 0.053 0.000 1.037 326 T HN 0.167 nan 8.240 nan 0.000 0.481 327 I N 1.635 122.207 120.570 0.004 0.000 2.385 327 I HA 0.464 4.631 4.170 -0.006 0.000 0.294 327 I C 0.383 176.476 176.117 -0.040 0.000 0.988 327 I CA -0.738 60.540 61.300 -0.036 0.000 1.265 327 I CB 1.454 39.297 38.000 -0.262 0.000 1.388 327 I HN 0.532 nan 8.210 nan 0.000 0.480 328 K N 6.299 126.739 120.400 0.066 0.000 2.371 328 K HA 0.677 4.993 4.320 -0.006 0.000 0.251 328 K C -1.435 175.175 176.600 0.017 0.000 0.934 328 K CA -0.749 55.509 56.287 -0.048 0.000 0.798 328 K CB 2.641 35.030 32.500 -0.186 0.000 1.204 328 K HN 0.407 nan 8.250 nan 0.000 0.427 329 L N 3.468 124.646 121.223 -0.076 0.000 2.319 329 L HA 0.453 4.790 4.340 -0.006 0.000 0.281 329 L C -1.191 175.647 176.870 -0.053 0.000 1.005 329 L CA -0.765 54.132 54.840 0.095 0.000 0.828 329 L CB 0.691 42.894 42.059 0.240 0.000 1.227 329 L HN 0.537 nan 8.230 nan 0.000 0.415 330 Y N 2.453 122.833 120.300 0.133 0.000 2.457 330 Y HA 0.533 5.079 4.550 -0.008 0.000 0.333 330 Y C 0.146 176.209 175.900 0.272 0.000 1.119 330 Y CA -0.680 57.510 58.100 0.149 0.000 1.143 330 Y CB 1.844 40.389 38.460 0.141 0.000 1.230 330 Y HN 0.361 nan 8.280 nan 0.000 0.469 331 K N 1.148 121.745 120.400 0.328 0.000 2.371 331 K HA 0.637 4.953 4.320 -0.006 0.000 0.251 331 K C -1.221 175.316 176.600 -0.106 0.000 0.934 331 K CA -0.500 55.882 56.287 0.158 0.000 0.798 331 K CB 2.228 34.757 32.500 0.049 0.000 1.204 331 K HN 0.696 nan 8.250 nan 0.000 0.427 332 S N 0.816 116.282 115.700 -0.390 0.000 2.632 332 S HA 0.312 4.778 4.470 -0.006 0.000 0.289 332 S C -0.356 174.064 174.600 -0.299 0.000 1.115 332 S CA -0.606 57.221 58.200 -0.622 0.000 0.889 332 S CB 1.243 63.496 63.200 -1.578 0.000 1.116 332 S HN 0.611 nan 8.310 nan 0.000 0.486 333 D N 0.568 120.840 120.400 -0.212 0.000 2.327 333 D HA 0.192 4.828 4.640 -0.006 0.000 0.205 333 D C 0.735 177.005 176.300 -0.049 0.000 0.989 333 D CA 0.688 54.627 54.000 -0.101 0.000 0.873 333 D CB 0.058 40.818 40.800 -0.066 0.000 0.955 333 D HN 0.617 nan 8.370 nan 0.000 0.515 334 C N 0.000 119.277 119.300 -0.038 0.000 2.653 334 C HA 0.000 4.456 4.460 -0.006 0.000 0.325 334 C CA 0.000 59.083 59.018 0.108 0.000 1.963 334 C CB 0.000 27.840 27.740 0.166 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568