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 1jku_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKHTRKLQY NAKPDRSDPI MARRLQESLG GQWGETTGMM SYLSQGWAST DATA SEQUENCE GAEKYKDLLL DTGTEEMAHV EMISTMIGYL LEDAPFGPED LKRDPSLATT DATA SEQUENCE MAGMDPEHSL VHGLNASLNN PNGAAWNAGY VTSSGNLVAD MRFNVVRESE DATA SEQUENCE ARLQVSRLYS MTEDEGVRDM LKFLLARETQ HQLQFMKAQE ELEEKYGIIV DATA SEQUENCE PGDMKEIEHS EFSHVLMNFS DGDGSKAFEG QVAKDGEKFT YQENPEAMGG DATA SEQUENCE IPHIKPGDPR LHNHQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.154 176.300 -0.243 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.084 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 F N 1.034 121.037 119.950 0.089 0.000 2.579 2 F HA 0.798 5.341 4.527 0.027 0.000 0.324 2 F C -0.515 175.335 175.800 0.084 0.000 1.058 2 F CA -0.520 57.537 58.000 0.095 0.000 0.944 2 F CB 2.392 41.456 39.000 0.107 0.000 1.245 2 F HN 0.512 nan 8.300 nan 0.000 0.477 3 K N -0.276 120.295 120.400 0.286 0.000 2.443 3 K HA 0.498 4.834 4.320 0.026 0.000 0.251 3 K C -1.809 174.938 176.600 0.244 0.000 0.972 3 K CA -1.024 55.389 56.287 0.210 0.000 0.833 3 K CB 2.426 35.002 32.500 0.126 0.000 1.317 3 K HN 0.686 nan 8.250 nan 0.000 0.441 4 H N -0.577 118.548 119.070 0.092 0.000 2.690 4 H HA 0.458 5.030 4.556 0.026 0.000 0.368 4 H C -1.520 173.840 175.328 0.054 0.000 1.150 4 H CA -0.397 55.694 56.048 0.072 0.000 1.174 4 H CB 2.104 31.898 29.762 0.053 0.000 1.684 4 H HN 0.435 nan 8.280 nan 0.000 0.538 5 T N 3.085 117.286 114.554 -0.588 0.000 2.863 5 T HA 0.277 4.643 4.350 0.026 0.000 0.285 5 T C 0.934 175.196 174.700 -0.730 0.000 1.009 5 T CA -0.767 61.062 62.100 -0.452 0.000 0.989 5 T CB 0.957 69.710 68.868 -0.192 0.000 1.004 5 T HN 0.676 nan 8.240 nan 0.000 0.455 6 R N 1.662 121.963 120.500 -0.331 0.000 2.193 6 R HA 0.041 4.397 4.340 0.026 0.000 0.229 6 R C 0.105 176.357 176.300 -0.080 0.000 1.110 6 R CA 0.645 56.672 56.100 -0.122 0.000 0.988 6 R CB -0.252 30.045 30.300 -0.005 0.000 0.871 6 R HN 0.396 nan 8.270 nan 0.000 0.458 7 K N 1.268 121.608 120.400 -0.101 0.000 2.368 7 K HA 0.154 4.490 4.320 0.026 0.000 0.282 7 K C 0.218 176.796 176.600 -0.037 0.000 1.035 7 K CA 0.008 56.263 56.287 -0.054 0.000 0.973 7 K CB 0.233 32.702 32.500 -0.050 0.000 0.957 7 K HN -0.021 nan 8.250 nan 0.000 0.474 8 L N 2.526 123.744 121.223 -0.009 0.000 2.467 8 L HA 0.031 4.387 4.340 0.026 0.000 0.270 8 L C 2.046 178.922 176.870 0.009 0.000 1.205 8 L CA -0.011 54.840 54.840 0.018 0.000 0.828 8 L CB 0.414 42.483 42.059 0.015 0.000 1.101 8 L HN 0.718 nan 8.230 nan 0.000 0.479 9 Q N 1.487 121.323 119.800 0.060 0.000 2.084 9 Q HA -0.169 4.187 4.340 0.026 0.000 0.202 9 Q C -0.525 175.450 176.000 -0.042 0.000 0.978 9 Q CA 1.682 57.528 55.803 0.072 0.000 0.844 9 Q CB 0.272 29.139 28.738 0.215 0.000 0.898 9 Q HN 0.580 nan 8.270 nan 0.000 0.426 10 Y N -0.511 119.608 120.300 -0.303 0.000 2.625 10 Y HA 0.294 4.860 4.550 0.026 0.000 0.338 10 Y C -1.060 174.676 175.900 -0.273 0.000 1.123 10 Y CA -1.479 56.314 58.100 -0.511 0.000 1.046 10 Y CB 1.091 38.737 38.460 -1.357 0.000 1.299 10 Y HN -0.015 nan 8.280 nan 0.000 0.464 11 N N 1.910 120.100 118.700 -0.850 0.000 2.293 11 N HA 0.266 5.022 4.740 0.026 0.000 0.253 11 N C -0.571 174.864 175.510 -0.125 0.000 1.248 11 N CA 1.204 53.977 53.050 -0.462 0.000 0.845 11 N CB 0.917 39.062 38.487 -0.570 0.000 1.073 11 N HN 0.687 nan 8.380 nan 0.000 0.464 12 A N 2.006 124.792 122.820 -0.056 0.000 2.897 12 A HA 0.153 4.488 4.320 0.026 0.000 0.230 12 A C 0.091 177.690 177.584 0.025 0.000 0.896 12 A CA -0.467 51.595 52.037 0.043 0.000 1.114 12 A CB 0.184 19.249 19.000 0.107 0.000 1.230 12 A HN 0.542 nan 8.150 nan 0.000 0.481 13 K N 1.843 122.154 120.400 -0.149 0.000 2.376 13 K HA 0.580 4.915 4.320 0.026 0.000 0.257 13 K C -3.043 173.389 176.600 -0.281 0.000 0.939 13 K CA -1.998 54.025 56.287 -0.440 0.000 0.809 13 K CB 2.569 34.691 32.500 -0.629 0.000 1.121 13 K HN 0.240 nan 8.250 nan 0.000 0.425 14 P HA 0.180 nan 4.420 nan 0.000 0.278 14 P C -0.516 176.697 177.300 -0.146 0.000 1.258 14 P CA -0.281 62.742 63.100 -0.128 0.000 0.811 14 P CB 1.054 32.717 31.700 -0.061 0.000 1.063 15 D N 0.121 120.465 120.400 -0.093 0.000 2.149 15 D HA -0.006 4.650 4.640 0.026 0.000 0.201 15 D C 0.803 177.066 176.300 -0.062 0.000 0.972 15 D CA 1.419 55.371 54.000 -0.079 0.000 0.835 15 D CB 0.321 41.087 40.800 -0.056 0.000 0.966 15 D HN 0.356 nan 8.370 nan 0.000 0.476 16 R N -0.517 119.956 120.500 -0.045 0.000 2.836 16 R HA 0.400 4.756 4.340 0.026 0.000 0.269 16 R C -0.351 175.945 176.300 -0.007 0.000 1.010 16 R CA -0.617 55.470 56.100 -0.023 0.000 0.930 16 R CB 2.123 32.414 30.300 -0.016 0.000 1.218 16 R HN -0.026 nan 8.270 nan 0.000 0.473 17 S N -0.098 115.608 115.700 0.011 0.000 2.603 17 S HA 0.310 4.796 4.470 0.026 0.000 0.268 17 S C -0.345 174.267 174.600 0.020 0.000 1.317 17 S CA -0.365 57.851 58.200 0.027 0.000 1.012 17 S CB 1.218 64.442 63.200 0.039 0.000 0.926 17 S HN 0.626 nan 8.310 nan 0.000 0.539 18 D N 0.722 121.137 120.400 0.024 0.000 2.362 18 D HA 0.252 4.907 4.640 0.026 0.000 0.228 18 D C -2.460 173.858 176.300 0.029 0.000 1.326 18 D CA -1.297 52.717 54.000 0.023 0.000 0.927 18 D CB 1.425 42.234 40.800 0.015 0.000 1.501 18 D HN 0.270 nan 8.370 nan 0.000 0.519 19 P HA -0.012 nan 4.420 nan 0.000 0.229 19 P C 1.625 178.970 177.300 0.074 0.000 1.160 19 P CA 0.097 63.225 63.100 0.046 0.000 0.777 19 P CB 0.680 32.419 31.700 0.066 0.000 0.814 20 I N -0.773 119.834 120.570 0.062 0.000 2.333 20 I HA -0.086 4.100 4.170 0.026 0.000 0.246 20 I C 2.387 178.542 176.117 0.063 0.000 1.106 20 I CA 1.213 62.552 61.300 0.065 0.000 1.411 20 I CB -1.349 36.679 38.000 0.047 0.000 1.082 20 I HN -0.004 nan 8.210 nan 0.000 0.420 21 M N 1.299 120.927 119.600 0.047 0.000 2.229 21 M HA -0.049 4.447 4.480 0.026 0.000 0.264 21 M C 2.226 178.560 176.300 0.057 0.000 1.063 21 M CA 1.698 57.024 55.300 0.043 0.000 1.114 21 M CB -0.450 32.166 32.600 0.026 0.000 1.387 21 M HN 0.171 nan 8.290 nan 0.000 0.420 22 A N 0.048 122.900 122.820 0.053 0.000 1.902 22 A HA -0.214 4.122 4.320 0.026 0.000 0.217 22 A C 2.321 179.988 177.584 0.137 0.000 1.181 22 A CA 2.015 54.078 52.037 0.043 0.000 0.623 22 A CB -0.796 18.170 19.000 -0.057 0.000 0.818 22 A HN 0.608 nan 8.150 nan 0.000 0.443 23 R N -0.418 120.199 120.500 0.194 0.000 2.081 23 R HA -0.109 4.246 4.340 0.026 0.000 0.235 23 R C 2.361 178.737 176.300 0.127 0.000 1.131 23 R CA 1.458 57.691 56.100 0.222 0.000 0.960 23 R CB -0.238 30.160 30.300 0.163 0.000 0.856 23 R HN 0.536 nan 8.270 nan 0.000 0.436 24 R N 0.211 120.768 120.500 0.094 0.000 2.081 24 R HA -0.089 4.267 4.340 0.026 0.000 0.235 24 R C 2.325 178.673 176.300 0.079 0.000 1.131 24 R CA 1.270 57.415 56.100 0.075 0.000 0.960 24 R CB -0.362 29.974 30.300 0.061 0.000 0.856 24 R HN 0.275 nan 8.270 nan 0.000 0.436 25 L N 1.076 122.348 121.223 0.082 0.000 2.362 25 L HA -0.146 4.210 4.340 0.026 0.000 0.219 25 L C 2.294 179.216 176.870 0.086 0.000 1.134 25 L CA 0.672 55.559 54.840 0.078 0.000 0.807 25 L CB -0.246 41.855 42.059 0.070 0.000 0.927 25 L HN 0.210 nan 8.230 nan 0.000 0.447 26 Q N -0.218 119.643 119.800 0.102 0.000 2.291 26 Q HA -0.252 4.104 4.340 0.026 0.000 0.206 26 Q C 1.905 177.959 176.000 0.090 0.000 0.976 26 Q CA 1.186 57.049 55.803 0.100 0.000 0.875 26 Q CB 0.017 28.819 28.738 0.107 0.000 0.927 26 Q HN 0.467 nan 8.270 nan 0.000 0.450 27 E N 0.432 120.684 120.200 0.086 0.000 2.077 27 E HA -0.103 4.263 4.350 0.026 0.000 0.193 27 E C 1.761 178.417 176.600 0.094 0.000 0.989 27 E CA 1.506 57.957 56.400 0.086 0.000 0.800 27 E CB -0.034 29.712 29.700 0.078 0.000 0.746 27 E HN 0.131 nan 8.360 nan 0.000 0.452 28 S N -0.345 115.409 115.700 0.090 0.000 2.453 28 S HA -0.041 4.444 4.470 0.026 0.000 0.231 28 S C 1.505 176.156 174.600 0.086 0.000 1.005 28 S CA 0.705 58.962 58.200 0.094 0.000 0.949 28 S CB -0.098 63.155 63.200 0.088 0.000 0.774 28 S HN 0.242 nan 8.310 nan 0.000 0.510 29 L N 1.124 122.391 121.223 0.073 0.000 2.185 29 L HA 0.397 4.753 4.340 0.026 0.000 0.198 29 L C 1.900 178.791 176.870 0.036 0.000 1.079 29 L CA 1.662 56.524 54.840 0.037 0.000 0.780 29 L CB -0.934 41.141 42.059 0.028 0.000 0.955 29 L HN 0.254 nan 8.230 nan 0.000 0.462 30 G N -0.860 108.005 108.800 0.109 0.000 3.277 30 G HA2 0.339 4.315 3.960 0.026 0.000 0.243 30 G HA3 0.339 4.315 3.960 0.026 0.000 0.243 30 G C 0.583 175.713 174.900 0.383 0.000 1.107 30 G CA 0.283 45.528 45.100 0.241 0.000 0.771 30 G HN 0.558 nan 8.290 nan 0.000 0.544 31 G N -0.780 108.152 108.800 0.221 0.000 2.562 31 G HA2 0.310 4.286 3.960 0.026 0.000 0.275 31 G HA3 0.310 4.286 3.960 0.026 0.000 0.275 31 G C 0.785 175.572 174.900 -0.187 0.000 1.196 31 G CA -0.065 45.077 45.100 0.070 0.000 0.908 31 G HN 0.208 nan 8.290 nan 0.000 0.524 32 Q N -0.458 118.921 119.800 -0.702 0.000 2.096 32 Q HA -0.160 4.196 4.340 0.026 0.000 0.208 32 Q C 1.162 176.623 176.000 -0.898 0.000 0.993 32 Q CA 1.868 56.738 55.803 -1.555 0.000 0.862 32 Q CB -0.105 27.916 28.738 -1.195 0.000 0.915 32 Q HN 0.720 nan 8.270 nan 0.000 0.416 33 W N 0.297 121.474 121.300 -0.206 0.000 3.102 33 W HA 0.387 5.062 4.660 0.026 0.000 0.401 33 W C 0.805 177.320 176.519 -0.006 0.000 1.070 33 W CA -0.499 56.796 57.345 -0.083 0.000 1.921 33 W CB 0.281 29.692 29.460 -0.081 0.000 1.118 33 W HN 0.165 nan 8.180 nan 0.000 0.647 34 G N 0.521 109.428 108.800 0.178 0.000 2.611 34 G HA2 -0.021 3.955 3.960 0.026 0.000 0.273 34 G HA3 -0.021 3.955 3.960 0.026 0.000 0.273 34 G C 0.884 175.865 174.900 0.135 0.000 1.305 34 G CA -0.235 44.960 45.100 0.158 0.000 1.010 34 G HN 0.043 nan 8.290 nan 0.000 0.509 35 E N -0.587 119.670 120.200 0.095 0.000 2.268 35 E HA -0.077 4.289 4.350 0.026 0.000 0.195 35 E C 2.627 179.198 176.600 -0.049 0.000 0.995 35 E CA 1.158 57.599 56.400 0.069 0.000 0.836 35 E CB -0.435 29.337 29.700 0.120 0.000 0.763 35 E HN 0.417 nan 8.360 nan 0.000 0.491 36 T N 0.778 115.249 114.554 -0.139 0.000 2.857 36 T HA -0.077 4.289 4.350 0.026 0.000 0.266 36 T C 1.960 176.524 174.700 -0.226 0.000 1.048 36 T CA 1.555 63.414 62.100 -0.402 0.000 1.139 36 T CB -0.253 68.058 68.868 -0.929 0.000 0.874 36 T HN 0.158 nan 8.240 nan 0.000 0.455 37 T N 1.195 115.851 114.554 0.171 0.000 2.746 37 T HA -0.042 4.324 4.350 0.026 0.000 0.267 37 T C 2.234 176.975 174.700 0.068 0.000 1.039 37 T CA 1.327 63.667 62.100 0.400 0.000 1.142 37 T CB -0.841 68.259 68.868 0.387 0.000 0.866 37 T HN 0.509 nan 8.240 nan 0.000 0.444 38 G N 1.619 110.363 108.800 -0.093 0.000 2.480 38 G HA2 -0.289 3.686 3.960 0.026 0.000 0.216 38 G HA3 -0.289 3.686 3.960 0.026 0.000 0.216 38 G C 1.569 176.030 174.900 -0.733 0.000 1.200 38 G CA 1.207 45.986 45.100 -0.535 0.000 0.782 38 G HN 0.497 nan 8.290 nan 0.000 0.554 39 M N -0.304 119.090 119.600 -0.343 0.000 2.073 39 M HA -0.106 4.390 4.480 0.026 0.000 0.258 39 M C 2.463 178.631 176.300 -0.220 0.000 1.070 39 M CA 1.957 57.109 55.300 -0.247 0.000 1.103 39 M CB -0.197 32.289 32.600 -0.189 0.000 1.321 39 M HN 0.152 nan 8.290 nan 0.000 0.405 40 M N -0.143 119.363 119.600 -0.156 0.000 2.254 40 M HA -0.078 4.418 4.480 0.026 0.000 0.265 40 M C 2.248 178.538 176.300 -0.016 0.000 1.066 40 M CA 1.350 56.626 55.300 -0.040 0.000 1.123 40 M CB -1.343 31.321 32.600 0.106 0.000 1.388 40 M HN 0.343 nan 8.290 nan 0.000 0.425 41 S N -0.020 115.658 115.700 -0.037 0.000 2.357 41 S HA -0.099 4.386 4.470 0.026 0.000 0.221 41 S C 1.833 176.481 174.600 0.080 0.000 1.031 41 S CA 1.023 59.245 58.200 0.036 0.000 0.982 41 S CB -0.334 62.977 63.200 0.184 0.000 0.853 41 S HN 0.367 nan 8.310 nan 0.000 0.458 42 Y N 1.761 122.064 120.300 0.006 0.000 2.242 42 Y HA 0.124 4.690 4.550 0.027 0.000 0.291 42 Y C 2.106 177.905 175.900 -0.168 0.000 1.137 42 Y CA -0.265 57.805 58.100 -0.050 0.000 1.181 42 Y CB -1.217 37.243 38.460 0.000 0.000 0.989 42 Y HN 0.155 nan 8.280 nan 0.000 0.527 43 L N -1.001 120.127 121.223 -0.159 0.000 2.046 43 L HA -0.204 4.152 4.340 0.026 0.000 0.208 43 L C 2.442 178.904 176.870 -0.679 0.000 1.077 43 L CA 1.451 55.918 54.840 -0.621 0.000 0.747 43 L CB -0.687 40.885 42.059 -0.812 0.000 0.896 43 L HN 0.110 nan 8.230 nan 0.000 0.432 44 S N -0.533 115.026 115.700 -0.235 0.000 2.356 44 S HA -0.246 4.240 4.470 0.026 0.000 0.223 44 S C 1.938 176.576 174.600 0.065 0.000 1.032 44 S CA 1.345 59.576 58.200 0.051 0.000 1.005 44 S CB -0.216 63.042 63.200 0.097 0.000 0.867 44 S HN 0.448 nan 8.310 nan 0.000 0.449 45 Q N 0.198 120.012 119.800 0.023 0.000 2.124 45 Q HA -0.040 4.315 4.340 0.026 0.000 0.202 45 Q C 2.467 178.493 176.000 0.043 0.000 0.977 45 Q CA 1.233 57.061 55.803 0.041 0.000 0.850 45 Q CB -0.450 28.316 28.738 0.047 0.000 0.901 45 Q HN 0.624 nan 8.270 nan 0.000 0.429 46 G N 0.041 108.826 108.800 -0.025 0.000 2.404 46 G HA2 -0.205 3.771 3.960 0.026 0.000 0.215 46 G HA3 -0.205 3.771 3.960 0.026 0.000 0.215 46 G C 0.746 175.693 174.900 0.078 0.000 1.174 46 G CA 0.339 45.422 45.100 -0.027 0.000 0.780 46 G HN 0.306 nan 8.290 nan 0.000 0.537 47 W N 1.008 122.357 121.300 0.082 0.000 2.425 47 W HA 0.233 4.909 4.660 0.026 0.000 0.277 47 W C 2.736 179.284 176.519 0.049 0.000 1.231 47 W CA 0.540 57.923 57.345 0.063 0.000 1.248 47 W CB -0.749 28.752 29.460 0.069 0.000 1.117 47 W HN 0.327 nan 8.180 nan 0.000 0.568 48 A N -0.276 122.696 122.820 0.253 0.000 2.016 48 A HA -0.027 4.309 4.320 0.026 0.000 0.217 48 A C 1.476 179.128 177.584 0.113 0.000 1.162 48 A CA 0.660 52.791 52.037 0.156 0.000 0.662 48 A CB -0.670 18.395 19.000 0.109 0.000 0.812 48 A HN -0.013 nan 8.150 nan 0.000 0.450 49 S N 0.298 116.066 115.700 0.113 0.000 2.549 49 S HA 0.268 4.754 4.470 0.026 0.000 0.283 49 S C 1.152 175.807 174.600 0.091 0.000 1.320 49 S CA 0.475 58.731 58.200 0.094 0.000 1.058 49 S CB 0.440 63.702 63.200 0.103 0.000 0.882 49 S HN 0.623 nan 8.310 nan 0.000 0.498 50 T N 1.727 116.327 114.554 0.077 0.000 3.132 50 T HA 0.407 4.773 4.350 0.026 0.000 0.274 50 T C 0.873 175.617 174.700 0.073 0.000 1.011 50 T CA -0.013 62.128 62.100 0.068 0.000 0.899 50 T CB 0.202 69.103 68.868 0.055 0.000 1.089 50 T HN 0.571 nan 8.240 nan 0.000 0.543 51 G N 1.521 110.376 108.800 0.092 0.000 2.714 51 G HA2 0.609 4.584 3.960 0.026 0.000 0.197 51 G HA3 0.609 4.584 3.960 0.026 0.000 0.197 51 G C 0.182 175.143 174.900 0.101 0.000 1.449 51 G CA -0.530 44.639 45.100 0.116 0.000 1.065 51 G HN 0.644 nan 8.290 nan 0.000 0.575 52 A N -0.557 122.340 122.820 0.128 0.000 2.520 52 A HA 0.308 4.644 4.320 0.026 0.000 0.245 52 A C 1.388 178.945 177.584 -0.044 0.000 1.072 52 A CA 0.071 52.118 52.037 0.017 0.000 0.761 52 A CB 0.197 19.160 19.000 -0.061 0.000 1.004 52 A HN 0.552 nan 8.150 nan 0.000 0.499 53 E N 1.970 122.129 120.200 -0.068 0.000 2.204 53 E HA -0.198 4.167 4.350 0.026 0.000 0.195 53 E C 1.759 178.284 176.600 -0.125 0.000 0.990 53 E CA 1.446 57.810 56.400 -0.061 0.000 0.821 53 E CB -0.091 29.582 29.700 -0.044 0.000 0.750 53 E HN 0.849 nan 8.360 nan 0.000 0.477 54 K N 0.065 120.293 120.400 -0.286 0.000 2.063 54 K HA -0.192 4.144 4.320 0.026 0.000 0.208 54 K C 1.715 178.139 176.600 -0.293 0.000 1.048 54 K CA 1.461 57.518 56.287 -0.383 0.000 0.928 54 K CB -0.085 32.027 32.500 -0.648 0.000 0.713 54 K HN 0.081 nan 8.250 nan 0.000 0.442 55 Y N 0.212 120.539 120.300 0.045 0.000 2.389 55 Y HA 0.130 4.696 4.550 0.026 0.000 0.292 55 Y C 2.164 178.093 175.900 0.048 0.000 1.117 55 Y CA 0.515 58.648 58.100 0.055 0.000 1.195 55 Y CB -0.430 38.069 38.460 0.065 0.000 1.076 55 Y HN 0.007 nan 8.280 nan 0.000 0.548 56 K N 0.768 121.256 120.400 0.147 0.000 2.026 56 K HA -0.240 4.095 4.320 0.026 0.000 0.208 56 K C 1.706 178.348 176.600 0.069 0.000 1.048 56 K CA 2.125 58.474 56.287 0.103 0.000 0.929 56 K CB -0.281 32.269 32.500 0.083 0.000 0.713 56 K HN 0.244 nan 8.250 nan 0.000 0.439 57 D N 0.193 120.617 120.400 0.040 0.000 2.144 57 D HA -0.174 4.482 4.640 0.026 0.000 0.200 57 D C 1.963 178.280 176.300 0.029 0.000 0.978 57 D CA 0.746 54.760 54.000 0.024 0.000 0.833 57 D CB -0.018 40.783 40.800 0.001 0.000 0.961 57 D HN 0.195 nan 8.370 nan 0.000 0.470 58 L N 0.187 121.439 121.223 0.048 0.000 2.012 58 L HA -0.118 4.238 4.340 0.026 0.000 0.210 58 L C 2.177 179.081 176.870 0.057 0.000 1.073 58 L CA 1.560 56.428 54.840 0.047 0.000 0.748 58 L CB -0.521 41.599 42.059 0.102 0.000 0.891 58 L HN 0.185 nan 8.230 nan 0.000 0.431 59 L N -1.339 119.943 121.223 0.099 0.000 2.046 59 L HA -0.245 4.111 4.340 0.026 0.000 0.208 59 L C 2.454 179.355 176.870 0.051 0.000 1.077 59 L CA 1.346 56.239 54.840 0.088 0.000 0.747 59 L CB -0.530 41.573 42.059 0.073 0.000 0.896 59 L HN 0.312 nan 8.230 nan 0.000 0.432 60 L N -0.913 120.319 121.223 0.014 0.000 2.156 60 L HA -0.167 4.189 4.340 0.026 0.000 0.208 60 L C 2.163 179.048 176.870 0.026 0.000 1.095 60 L CA 0.714 55.546 54.840 -0.013 0.000 0.770 60 L CB -0.577 41.469 42.059 -0.021 0.000 0.914 60 L HN 0.241 nan 8.230 nan 0.000 0.439 61 D N -0.288 120.125 120.400 0.022 0.000 2.097 61 D HA -0.141 4.514 4.640 0.026 0.000 0.195 61 D C 2.183 178.497 176.300 0.022 0.000 0.989 61 D CA 1.759 55.773 54.000 0.023 0.000 0.827 61 D CB -0.100 40.702 40.800 0.003 0.000 0.966 61 D HN 0.242 nan 8.370 nan 0.000 0.456 62 T N -0.315 114.236 114.554 -0.005 0.000 2.896 62 T HA -0.010 4.355 4.350 0.026 0.000 0.263 62 T C 1.989 176.770 174.700 0.135 0.000 1.050 62 T CA 1.181 63.252 62.100 -0.048 0.000 1.140 62 T CB -0.505 68.234 68.868 -0.214 0.000 0.877 62 T HN 0.211 nan 8.240 nan 0.000 0.457 63 G N 1.420 110.347 108.800 0.211 0.000 2.440 63 G HA2 -0.230 3.746 3.960 0.026 0.000 0.218 63 G HA3 -0.230 3.746 3.960 0.026 0.000 0.218 63 G C 1.683 176.626 174.900 0.073 0.000 1.154 63 G CA 1.465 46.658 45.100 0.154 0.000 0.767 63 G HN 0.450 nan 8.290 nan 0.000 0.552 64 T N 0.106 114.726 114.554 0.110 0.000 2.812 64 T HA -0.035 4.330 4.350 0.026 0.000 0.264 64 T C 2.094 176.839 174.700 0.075 0.000 1.042 64 T CA 1.357 63.552 62.100 0.159 0.000 1.140 64 T CB -0.085 68.917 68.868 0.224 0.000 0.870 64 T HN 0.525 nan 8.240 nan 0.000 0.445 65 E N 0.840 121.060 120.200 0.033 0.000 2.077 65 E HA -0.185 4.181 4.350 0.026 0.000 0.193 65 E C 2.052 178.505 176.600 -0.244 0.000 0.989 65 E CA 0.943 57.315 56.400 -0.047 0.000 0.800 65 E CB 0.076 29.772 29.700 -0.006 0.000 0.746 65 E HN 0.340 nan 8.360 nan 0.000 0.452 66 E N 0.167 120.265 120.200 -0.170 0.000 2.209 66 E HA -0.202 4.164 4.350 0.026 0.000 0.196 66 E C 2.042 178.586 176.600 -0.093 0.000 0.993 66 E CA 1.068 57.359 56.400 -0.182 0.000 0.819 66 E CB -0.236 29.437 29.700 -0.045 0.000 0.745 66 E HN 0.514 nan 8.360 nan 0.000 0.477 67 M N 0.216 119.780 119.600 -0.060 0.000 2.213 67 M HA -0.089 4.406 4.480 0.026 0.000 0.263 67 M C 2.378 178.696 176.300 0.030 0.000 1.062 67 M CA 1.483 56.761 55.300 -0.037 0.000 1.105 67 M CB -0.318 32.252 32.600 -0.051 0.000 1.385 67 M HN 0.037 nan 8.290 nan 0.000 0.417 68 A N -0.268 122.584 122.820 0.053 0.000 1.969 68 A HA -0.153 4.183 4.320 0.026 0.000 0.218 68 A C 1.699 179.447 177.584 0.274 0.000 1.169 68 A CA 1.373 53.503 52.037 0.156 0.000 0.635 68 A CB -1.118 17.996 19.000 0.190 0.000 0.810 68 A HN 0.585 nan 8.150 nan 0.000 0.445 69 H N -1.365 117.789 119.070 0.140 0.000 2.363 69 H HA -0.049 4.522 4.556 0.026 0.000 0.301 69 H C 2.118 177.498 175.328 0.087 0.000 1.074 69 H CA 0.814 56.948 56.048 0.143 0.000 1.354 69 H CB 0.045 29.902 29.762 0.159 0.000 1.397 69 H HN 0.287 nan 8.280 nan 0.000 0.516 70 V N 1.291 121.302 119.914 0.162 0.000 2.324 70 V HA -0.300 3.836 4.120 0.026 0.000 0.250 70 V C 2.399 178.529 176.094 0.059 0.000 1.060 70 V CA 2.233 64.569 62.300 0.059 0.000 1.042 70 V CB -0.442 31.364 31.823 -0.028 0.000 0.650 70 V HN 0.504 nan 8.190 nan 0.000 0.450 71 E N -0.486 119.762 120.200 0.079 0.000 2.077 71 E HA -0.250 4.116 4.350 0.026 0.000 0.193 71 E C 2.251 178.905 176.600 0.089 0.000 0.989 71 E CA 1.631 58.077 56.400 0.076 0.000 0.800 71 E CB -0.165 29.601 29.700 0.111 0.000 0.746 71 E HN 0.565 nan 8.360 nan 0.000 0.452 72 M N 0.340 120.017 119.600 0.129 0.000 2.086 72 M HA -0.170 4.326 4.480 0.026 0.000 0.261 72 M C 2.175 178.537 176.300 0.104 0.000 1.067 72 M CA 1.118 56.493 55.300 0.124 0.000 1.116 72 M CB -0.129 32.562 32.600 0.153 0.000 1.348 72 M HN 0.227 nan 8.290 nan 0.000 0.407 73 I N -0.431 120.198 120.570 0.099 0.000 2.252 73 I HA -0.195 3.990 4.170 0.026 0.000 0.245 73 I C 2.398 178.546 176.117 0.052 0.000 1.102 73 I CA 1.366 62.714 61.300 0.078 0.000 1.385 73 I CB -1.476 36.569 38.000 0.076 0.000 1.064 73 I HN 0.231 nan 8.210 nan 0.000 0.414 74 S N 0.660 116.379 115.700 0.032 0.000 2.370 74 S HA -0.164 4.322 4.470 0.026 0.000 0.226 74 S C 2.059 176.651 174.600 -0.014 0.000 1.033 74 S CA 1.956 60.154 58.200 -0.003 0.000 1.011 74 S CB -0.402 62.785 63.200 -0.021 0.000 0.852 74 S HN 0.496 nan 8.310 nan 0.000 0.457 75 T N 2.148 116.707 114.554 0.008 0.000 2.737 75 T HA -0.074 4.292 4.350 0.026 0.000 0.265 75 T C 1.867 176.599 174.700 0.054 0.000 1.038 75 T CA 1.581 63.671 62.100 -0.017 0.000 1.144 75 T CB -0.355 68.539 68.868 0.044 0.000 0.866 75 T HN 0.326 nan 8.240 nan 0.000 0.434 76 M N 1.119 120.802 119.600 0.138 0.000 2.108 76 M HA -0.007 4.489 4.480 0.026 0.000 0.261 76 M C 1.870 178.238 176.300 0.112 0.000 1.066 76 M CA 1.527 56.938 55.300 0.184 0.000 1.107 76 M CB -0.700 31.975 32.600 0.124 0.000 1.356 76 M HN 0.228 nan 8.290 nan 0.000 0.406 77 I N -0.307 120.286 120.570 0.039 0.000 2.226 77 I HA -0.203 3.983 4.170 0.026 0.000 0.245 77 I C 2.431 178.512 176.117 -0.061 0.000 1.100 77 I CA 1.325 62.613 61.300 -0.020 0.000 1.374 77 I CB -1.219 36.756 38.000 -0.041 0.000 1.057 77 I HN 0.532 nan 8.210 nan 0.000 0.413 78 G N 0.076 108.831 108.800 -0.076 0.000 2.446 78 G HA2 -0.285 3.691 3.960 0.026 0.000 0.217 78 G HA3 -0.285 3.691 3.960 0.026 0.000 0.217 78 G C 1.478 176.324 174.900 -0.090 0.000 1.168 78 G CA 0.773 45.794 45.100 -0.133 0.000 0.771 78 G HN 0.261 nan 8.290 nan 0.000 0.551 79 Y N 0.494 120.774 120.300 -0.034 0.000 2.242 79 Y HA 0.094 4.660 4.550 0.026 0.000 0.291 79 Y C 2.758 178.641 175.900 -0.028 0.000 1.137 79 Y CA 0.645 58.730 58.100 -0.025 0.000 1.181 79 Y CB -0.297 38.151 38.460 -0.019 0.000 0.989 79 Y HN 0.069 nan 8.280 nan 0.000 0.527 80 L N -0.790 120.512 121.223 0.133 0.000 2.275 80 L HA -0.163 4.193 4.340 0.026 0.000 0.215 80 L C 1.540 178.421 176.870 0.019 0.000 1.119 80 L CA 0.834 55.709 54.840 0.059 0.000 0.790 80 L CB -0.342 41.737 42.059 0.033 0.000 0.919 80 L HN 0.239 nan 8.230 nan 0.000 0.443 81 L N -0.809 120.404 121.223 -0.016 0.000 2.592 81 L HA 0.078 4.434 4.340 0.026 0.000 0.227 81 L C 0.649 177.526 176.870 0.011 0.000 1.127 81 L CA -0.167 54.650 54.840 -0.038 0.000 0.884 81 L CB -0.117 41.864 42.059 -0.130 0.000 1.065 81 L HN 0.172 nan 8.230 nan 0.000 0.457 82 E N 0.989 121.211 120.200 0.037 0.000 2.414 82 E HA -0.084 4.282 4.350 0.026 0.000 0.263 82 E C -0.051 176.586 176.600 0.061 0.000 1.000 82 E CA 0.015 56.447 56.400 0.052 0.000 0.914 82 E CB 0.330 30.077 29.700 0.078 0.000 0.948 82 E HN 0.148 nan 8.360 nan 0.000 0.444 83 D N -0.148 120.296 120.400 0.074 0.000 2.955 83 D HA -0.225 4.430 4.640 0.026 0.000 0.226 83 D C -0.212 176.145 176.300 0.095 0.000 1.178 83 D CA 1.151 55.201 54.000 0.083 0.000 0.808 83 D CB -1.453 39.379 40.800 0.054 0.000 1.099 83 D HN 0.518 nan 8.370 nan 0.000 0.421 84 A N 0.739 123.631 122.820 0.121 0.000 2.483 84 A HA 0.414 4.750 4.320 0.026 0.000 0.238 84 A C -1.689 176.006 177.584 0.186 0.000 1.070 84 A CA -0.629 51.487 52.037 0.133 0.000 0.770 84 A CB 0.259 19.336 19.000 0.129 0.000 1.008 84 A HN -0.009 nan 8.150 nan 0.000 0.497 85 P HA 0.307 nan 4.420 nan 0.000 0.275 85 P C -0.475 176.911 177.300 0.142 0.000 1.227 85 P CA 0.175 63.297 63.100 0.035 0.000 0.781 85 P CB 0.440 32.145 31.700 0.007 0.000 0.906 86 F N -0.038 119.927 119.950 0.024 0.000 3.031 86 F HA 0.595 5.125 4.527 0.005 0.000 0.365 86 F C 0.124 175.937 175.800 0.021 0.000 1.128 86 F CA -0.394 57.623 58.000 0.027 0.000 1.068 86 F CB 0.154 39.173 39.000 0.032 0.000 1.280 86 F HN 0.424 nan 8.300 nan 0.000 0.529 87 G N 0.262 108.881 108.800 -0.303 0.000 2.727 87 G HA2 0.508 4.484 3.960 0.026 0.000 0.289 87 G HA3 0.508 4.484 3.960 0.026 0.000 0.289 87 G C -2.549 172.264 174.900 -0.146 0.000 1.418 87 G CA -1.410 43.592 45.100 -0.164 0.000 0.818 87 G HN -0.294 nan 8.290 nan 0.000 0.486 88 P HA -0.031 nan 4.420 nan 0.000 0.218 88 P C 1.456 178.707 177.300 -0.081 0.000 1.148 88 P CA 1.000 64.062 63.100 -0.062 0.000 0.822 88 P CB 0.312 31.991 31.700 -0.034 0.000 0.784 89 E N 0.035 120.170 120.200 -0.110 0.000 2.153 89 E HA -0.174 4.192 4.350 0.026 0.000 0.194 89 E C 1.423 177.955 176.600 -0.113 0.000 0.988 89 E CA 1.033 57.372 56.400 -0.102 0.000 0.811 89 E CB -0.718 28.916 29.700 -0.110 0.000 0.746 89 E HN 0.438 nan 8.360 nan 0.000 0.466 90 D N 0.749 121.053 120.400 -0.160 0.000 2.149 90 D HA -0.066 4.590 4.640 0.026 0.000 0.201 90 D C 2.207 178.459 176.300 -0.081 0.000 0.972 90 D CA 0.561 54.480 54.000 -0.136 0.000 0.835 90 D CB -0.063 40.628 40.800 -0.183 0.000 0.966 90 D HN 0.197 nan 8.370 nan 0.000 0.476 91 L N 1.089 122.270 121.223 -0.070 0.000 2.217 91 L HA -0.092 4.264 4.340 0.026 0.000 0.211 91 L C 2.557 179.406 176.870 -0.034 0.000 1.107 91 L CA 0.734 55.548 54.840 -0.042 0.000 0.783 91 L CB -0.293 41.746 42.059 -0.033 0.000 0.919 91 L HN 0.043 nan 8.230 nan 0.000 0.442 92 K N 0.702 121.078 120.400 -0.040 0.000 2.103 92 K HA -0.213 4.123 4.320 0.026 0.000 0.204 92 K C 2.247 178.830 176.600 -0.028 0.000 1.052 92 K CA 1.129 57.398 56.287 -0.030 0.000 0.945 92 K CB -0.217 32.264 32.500 -0.031 0.000 0.722 92 K HN 0.154 nan 8.250 nan 0.000 0.443 93 R N 0.658 121.137 120.500 -0.035 0.000 2.075 93 R HA -0.112 4.244 4.340 0.026 0.000 0.232 93 R C -0.286 176.001 176.300 -0.023 0.000 1.126 93 R CA 1.758 57.840 56.100 -0.029 0.000 0.963 93 R CB 0.118 30.397 30.300 -0.036 0.000 0.858 93 R HN 0.237 nan 8.270 nan 0.000 0.435 94 D N -1.615 118.771 120.400 -0.024 0.000 2.319 94 D HA 0.184 4.840 4.640 0.026 0.000 0.237 94 D C -2.242 174.049 176.300 -0.015 0.000 1.353 94 D CA -1.985 52.005 54.000 -0.017 0.000 0.992 94 D CB 1.891 42.682 40.800 -0.015 0.000 1.368 94 D HN -0.158 nan 8.370 nan 0.000 0.564 95 P HA -0.146 nan 4.420 nan 0.000 0.218 95 P C 1.375 178.672 177.300 -0.006 0.000 1.146 95 P CA 1.118 64.212 63.100 -0.010 0.000 0.813 95 P CB 0.179 31.875 31.700 -0.007 0.000 0.778 96 S N -0.913 114.784 115.700 -0.004 0.000 2.469 96 S HA -0.094 4.391 4.470 0.026 0.000 0.238 96 S C 1.821 176.422 174.600 0.002 0.000 0.998 96 S CA 0.746 58.946 58.200 -0.000 0.000 0.957 96 S CB -1.556 61.644 63.200 -0.000 0.000 0.764 96 S HN 0.112 nan 8.310 nan 0.000 0.514 97 L N 0.838 122.061 121.223 -0.001 0.000 2.450 97 L HA -0.014 4.341 4.340 0.026 0.000 0.224 97 L C 2.989 179.864 176.870 0.008 0.000 1.149 97 L CA 0.758 55.600 54.840 0.003 0.000 0.816 97 L CB -0.871 41.184 42.059 -0.007 0.000 0.932 97 L HN 0.496 nan 8.230 nan 0.000 0.449 98 A N 0.377 123.200 122.820 0.005 0.000 1.940 98 A HA -0.254 4.082 4.320 0.026 0.000 0.219 98 A C 2.475 180.069 177.584 0.016 0.000 1.176 98 A CA 2.377 54.420 52.037 0.009 0.000 0.631 98 A CB -0.772 18.231 19.000 0.006 0.000 0.814 98 A HN 0.509 nan 8.150 nan 0.000 0.446 99 T N -3.759 110.804 114.554 0.015 0.000 2.942 99 T HA -0.090 4.276 4.350 0.026 0.000 0.265 99 T C 1.809 176.524 174.700 0.025 0.000 1.062 99 T CA 2.008 64.119 62.100 0.019 0.000 1.139 99 T CB -0.817 68.060 68.868 0.015 0.000 0.883 99 T HN 0.297 nan 8.240 nan 0.000 0.468 100 T N 1.739 116.309 114.554 0.026 0.000 2.684 100 T HA -0.009 4.357 4.350 0.026 0.000 0.267 100 T C 1.852 176.579 174.700 0.046 0.000 1.036 100 T CA 1.719 63.840 62.100 0.034 0.000 1.148 100 T CB -0.446 68.441 68.868 0.032 0.000 0.863 100 T HN 0.350 nan 8.240 nan 0.000 0.436 101 M N 0.553 120.179 119.600 0.043 0.000 2.159 101 M HA -0.043 4.453 4.480 0.026 0.000 0.263 101 M C 2.425 178.756 176.300 0.053 0.000 1.063 101 M CA 1.392 56.725 55.300 0.055 0.000 1.110 101 M CB -0.220 32.408 32.600 0.046 0.000 1.374 101 M HN 0.315 nan 8.290 nan 0.000 0.411 102 A N -0.455 122.389 122.820 0.040 0.000 1.972 102 A HA -0.033 4.303 4.320 0.026 0.000 0.219 102 A C 2.079 179.686 177.584 0.038 0.000 1.169 102 A CA 1.672 53.730 52.037 0.035 0.000 0.635 102 A CB -1.211 17.805 19.000 0.027 0.000 0.810 102 A HN 0.603 nan 8.150 nan 0.000 0.446 103 G N -1.557 107.269 108.800 0.042 0.000 2.985 103 G HA2 0.335 4.311 3.960 0.026 0.000 0.209 103 G HA3 0.335 4.311 3.960 0.026 0.000 0.209 103 G C 0.604 175.539 174.900 0.058 0.000 1.165 103 G CA -0.271 44.856 45.100 0.044 0.000 0.776 103 G HN 0.429 nan 8.290 nan 0.000 0.541 104 M N 0.473 120.116 119.600 0.071 0.000 2.227 104 M HA 0.221 4.717 4.480 0.026 0.000 0.316 104 M C -0.331 176.013 176.300 0.074 0.000 1.144 104 M CA -0.646 54.714 55.300 0.101 0.000 1.121 104 M CB 1.014 33.690 32.600 0.127 0.000 1.440 104 M HN -0.102 nan 8.290 nan 0.000 0.473 105 D N 1.847 122.285 120.400 0.064 0.000 2.325 105 D HA 0.167 4.823 4.640 0.026 0.000 0.251 105 D C -1.908 174.394 176.300 0.003 0.000 1.196 105 D CA -1.912 52.060 54.000 -0.046 0.000 0.866 105 D CB 1.144 41.764 40.800 -0.300 0.000 1.101 105 D HN 0.164 nan 8.370 nan 0.000 0.476 106 P HA -0.089 nan 4.420 nan 0.000 0.221 106 P C 0.683 178.002 177.300 0.032 0.000 1.145 106 P CA 0.908 64.033 63.100 0.040 0.000 0.795 106 P CB 0.320 32.037 31.700 0.028 0.000 0.775 107 E N -1.782 118.420 120.200 0.003 0.000 2.358 107 E HA -0.140 4.226 4.350 0.026 0.000 0.195 107 E C 1.698 178.372 176.600 0.123 0.000 1.010 107 E CA 0.324 56.736 56.400 0.020 0.000 0.856 107 E CB -0.442 29.269 29.700 0.018 0.000 0.795 107 E HN 0.522 nan 8.360 nan 0.000 0.504 108 H N 0.127 119.262 119.070 0.109 0.000 2.352 108 H HA -0.125 4.446 4.556 0.024 0.000 0.299 108 H C 2.599 177.953 175.328 0.043 0.000 1.097 108 H CA 1.677 57.792 56.048 0.112 0.000 1.311 108 H CB 0.275 30.076 29.762 0.065 0.000 1.377 108 H HN 0.139 nan 8.280 nan 0.000 0.504 109 S N 0.160 115.926 115.700 0.109 0.000 2.387 109 S HA -0.089 4.397 4.470 0.026 0.000 0.221 109 S C 2.088 176.609 174.600 -0.132 0.000 1.041 109 S CA 0.615 58.761 58.200 -0.089 0.000 0.959 109 S CB -0.453 62.644 63.200 -0.172 0.000 0.843 109 S HN 0.227 nan 8.310 nan 0.000 0.488 110 L N 1.789 122.969 121.223 -0.073 0.000 2.056 110 L HA 0.154 4.510 4.340 0.026 0.000 0.207 110 L C 2.280 179.078 176.870 -0.119 0.000 1.078 110 L CA 1.507 56.295 54.840 -0.087 0.000 0.749 110 L CB -0.517 41.517 42.059 -0.043 0.000 0.901 110 L HN 0.269 nan 8.230 nan 0.000 0.433 111 V N -1.492 118.327 119.914 -0.158 0.000 2.575 111 V HA -0.105 4.031 4.120 0.026 0.000 0.242 111 V C 1.701 177.551 176.094 -0.405 0.000 1.045 111 V CA 1.366 63.472 62.300 -0.324 0.000 1.065 111 V CB -0.544 30.976 31.823 -0.505 0.000 0.717 111 V HN 0.521 nan 8.190 nan 0.000 0.467 112 H N -0.079 118.985 119.070 -0.011 0.000 2.586 112 H HA 0.433 5.006 4.556 0.027 0.000 0.273 112 H C 1.625 176.932 175.328 -0.035 0.000 0.997 112 H CA 0.529 56.574 56.048 -0.005 0.000 1.177 112 H CB 0.408 30.195 29.762 0.043 0.000 1.471 112 H HN 0.447 nan 8.280 nan 0.000 0.538 113 G N 1.410 110.206 108.800 -0.007 0.000 2.273 113 G HA2 -0.308 3.668 3.960 0.026 0.000 0.280 113 G HA3 -0.308 3.668 3.960 0.026 0.000 0.280 113 G C 0.322 175.186 174.900 -0.061 0.000 1.047 113 G CA 0.352 45.407 45.100 -0.074 0.000 0.869 113 G HN 0.508 nan 8.290 nan 0.000 0.502 114 L N -2.419 118.788 121.223 -0.027 0.000 3.487 114 L HA -0.174 4.182 4.340 0.026 0.000 0.450 114 L C 0.186 177.024 176.870 -0.053 0.000 1.290 114 L CA 0.797 55.614 54.840 -0.039 0.000 0.874 114 L CB -1.691 40.335 42.059 -0.054 0.000 1.804 114 L HN 0.598 nan 8.230 nan 0.000 0.831 115 N N -0.346 118.351 118.700 -0.005 0.000 2.509 115 N HA 0.746 5.501 4.740 0.026 0.000 0.280 115 N C 0.037 175.513 175.510 -0.056 0.000 1.306 115 N CA 0.037 53.061 53.050 -0.043 0.000 0.782 115 N CB 1.548 40.031 38.487 -0.007 0.000 1.493 115 N HN 0.192 nan 8.380 nan 0.000 0.498 116 A N 0.435 123.194 122.820 -0.101 0.000 2.466 116 A HA 0.385 4.721 4.320 0.026 0.000 0.238 116 A C 0.728 178.145 177.584 -0.278 0.000 1.074 116 A CA -0.014 51.965 52.037 -0.096 0.000 0.774 116 A CB -0.103 18.855 19.000 -0.070 0.000 1.015 116 A HN 0.669 nan 8.150 nan 0.000 0.498 117 S N 0.586 116.120 115.700 -0.277 0.000 2.767 117 S HA 0.640 5.126 4.470 0.026 0.000 0.300 117 S C 0.045 174.554 174.600 -0.152 0.000 1.123 117 S CA -0.701 57.211 58.200 -0.481 0.000 0.992 117 S CB 0.860 63.849 63.200 -0.351 0.000 1.138 117 S HN 0.575 nan 8.310 nan 0.000 0.550 118 L N 1.307 122.489 121.223 -0.069 0.000 2.984 118 L HA 0.399 4.755 4.340 0.026 0.000 0.246 118 L C -0.306 176.626 176.870 0.103 0.000 1.268 118 L CA -0.366 54.481 54.840 0.012 0.000 1.054 118 L CB -0.698 41.369 42.059 0.013 0.000 1.393 118 L HN 0.522 nan 8.230 nan 0.000 0.532 119 N N 0.406 119.150 118.700 0.074 0.000 2.483 119 N HA 0.250 5.006 4.740 0.026 0.000 0.285 119 N C -0.181 175.392 175.510 0.106 0.000 1.210 119 N CA -0.556 52.558 53.050 0.106 0.000 0.931 119 N CB 0.842 39.367 38.487 0.063 0.000 1.220 119 N HN 0.092 nan 8.380 nan 0.000 0.542 120 N N -0.307 118.462 118.700 0.114 0.000 2.366 120 N HA 0.297 5.052 4.740 0.026 0.000 0.277 120 N C -2.206 173.337 175.510 0.054 0.000 1.275 120 N CA -1.190 51.918 53.050 0.095 0.000 0.964 120 N CB -0.642 37.905 38.487 0.100 0.000 1.167 120 N HN 0.138 nan 8.380 nan 0.000 0.568 121 P HA 0.025 nan 4.420 nan 0.000 0.225 121 P C 0.028 177.336 177.300 0.013 0.000 1.148 121 P CA 1.047 64.167 63.100 0.034 0.000 0.779 121 P CB 0.088 31.817 31.700 0.048 0.000 0.780 122 N N -1.294 117.418 118.700 0.021 0.000 2.270 122 N HA 0.119 4.875 4.740 0.026 0.000 0.198 122 N C 1.224 176.740 175.510 0.010 0.000 1.117 122 N CA 0.780 53.839 53.050 0.015 0.000 0.845 122 N CB -0.021 38.481 38.487 0.024 0.000 0.980 122 N HN 0.073 nan 8.380 nan 0.000 0.486 123 G N 0.225 109.028 108.800 0.006 0.000 2.162 123 G HA2 -0.279 3.697 3.960 0.026 0.000 0.260 123 G HA3 -0.279 3.697 3.960 0.026 0.000 0.260 123 G C 0.240 175.160 174.900 0.033 0.000 0.976 123 G CA 0.256 45.362 45.100 0.011 0.000 0.655 123 G HN 0.576 nan 8.290 nan 0.000 0.533 124 A N 0.230 123.077 122.820 0.045 0.000 2.354 124 A HA 0.830 5.166 4.320 0.026 0.000 0.281 124 A C 0.974 178.607 177.584 0.080 0.000 1.174 124 A CA 0.895 52.962 52.037 0.051 0.000 0.828 124 A CB 0.430 19.464 19.000 0.057 0.000 1.099 124 A HN 2.091 nan 8.150 nan 0.000 0.516 125 A N 2.628 125.483 122.820 0.058 0.000 2.511 125 A HA 0.332 4.668 4.320 0.026 0.000 0.242 125 A C 0.087 177.742 177.584 0.118 0.000 1.069 125 A CA -0.205 51.887 52.037 0.091 0.000 0.763 125 A CB -0.139 18.890 19.000 0.048 0.000 1.001 125 A HN 1.127 nan 8.150 nan 0.000 0.498 126 W N 3.173 124.500 121.300 0.045 0.000 2.193 126 W HA 0.373 5.048 4.660 0.024 0.000 0.338 126 W C 0.249 176.706 176.519 -0.104 0.000 1.310 126 W CA 1.055 58.453 57.345 0.088 0.000 1.243 126 W CB 0.360 29.881 29.460 0.101 0.000 1.165 126 W HN 0.908 nan 8.180 nan 0.000 0.566 127 N N 2.838 120.763 118.700 -1.292 0.000 2.610 127 N HA 0.558 5.313 4.740 0.026 0.000 0.264 127 N C -0.314 174.210 175.510 -1.644 0.000 1.348 127 N CA -0.361 52.006 53.050 -1.138 0.000 0.819 127 N CB 1.314 39.367 38.487 -0.724 0.000 1.521 127 N HN 0.396 nan 8.380 nan 0.000 0.497 128 A N -0.065 122.214 122.820 -0.902 0.000 2.216 128 A HA 0.170 4.505 4.320 0.026 0.000 0.214 128 A C 1.759 179.053 177.584 -0.483 0.000 1.160 128 A CA 1.100 52.781 52.037 -0.594 0.000 0.725 128 A CB -1.359 17.534 19.000 -0.178 0.000 0.784 128 A HN 0.835 nan 8.150 nan 0.000 0.472 129 G N -1.657 106.786 108.800 -0.595 0.000 2.509 129 G HA2 -0.120 3.856 3.960 0.026 0.000 0.218 129 G HA3 -0.120 3.856 3.960 0.026 0.000 0.218 129 G C 1.121 175.818 174.900 -0.339 0.000 1.124 129 G CA 0.740 45.586 45.100 -0.424 0.000 0.776 129 G HN 0.553 nan 8.290 nan 0.000 0.547 130 Y N 0.176 120.201 120.300 -0.458 0.000 2.519 130 Y HA 0.231 4.796 4.550 0.025 0.000 0.287 130 Y C 1.416 177.195 175.900 -0.202 0.000 1.128 130 Y CA -1.184 56.682 58.100 -0.390 0.000 1.282 130 Y CB -0.424 37.743 38.460 -0.488 0.000 1.027 130 Y HN -0.099 nan 8.280 nan 0.000 0.551 131 V N 0.558 120.444 119.914 -0.047 0.000 2.607 131 V HA 0.298 4.434 4.120 0.026 0.000 0.289 131 V C 0.276 176.238 176.094 -0.221 0.000 1.053 131 V CA -0.336 61.954 62.300 -0.017 0.000 0.996 131 V CB 1.493 33.348 31.823 0.054 0.000 0.995 131 V HN 0.037 nan 8.190 nan 0.000 0.476 132 T N 3.159 117.443 114.554 -0.450 0.000 2.848 132 T HA 0.523 4.889 4.350 0.026 0.000 0.285 132 T C -0.599 173.886 174.700 -0.358 0.000 0.995 132 T CA -0.411 61.333 62.100 -0.594 0.000 0.970 132 T CB 1.396 69.504 68.868 -1.266 0.000 0.976 132 T HN 0.678 nan 8.240 nan 0.000 0.441 133 S N 1.385 116.962 115.700 -0.205 0.000 2.680 133 S HA 0.387 4.873 4.470 0.026 0.000 0.262 133 S C 0.699 175.249 174.600 -0.084 0.000 1.138 133 S CA -0.433 57.706 58.200 -0.102 0.000 1.072 133 S CB 0.459 63.642 63.200 -0.028 0.000 1.097 133 S HN 0.712 nan 8.310 nan 0.000 0.468 134 S N 2.768 118.418 115.700 -0.083 0.000 2.512 134 S HA 0.469 4.954 4.470 0.026 0.000 0.216 134 S C 1.549 176.120 174.600 -0.049 0.000 1.006 134 S CA 0.662 58.820 58.200 -0.071 0.000 0.915 134 S CB 0.325 63.476 63.200 -0.081 0.000 0.824 134 S HN 2.008 nan 8.310 nan 0.000 0.497 135 G N 1.740 110.517 108.800 -0.038 0.000 2.234 135 G HA2 -0.241 3.735 3.960 0.026 0.000 0.235 135 G HA3 -0.241 3.735 3.960 0.026 0.000 0.235 135 G C -0.078 174.790 174.900 -0.054 0.000 0.997 135 G CA 0.062 45.144 45.100 -0.030 0.000 0.623 135 G HN 0.641 nan 8.290 nan 0.000 0.514 136 N N 0.800 119.457 118.700 -0.071 0.000 2.469 136 N HA 0.479 5.235 4.740 0.026 0.000 0.253 136 N C 1.351 176.802 175.510 -0.099 0.000 0.970 136 N CA -0.499 52.487 53.050 -0.107 0.000 0.940 136 N CB 1.050 39.472 38.487 -0.108 0.000 1.128 136 N HN 0.193 nan 8.380 nan 0.000 0.503 137 L N 2.914 124.066 121.223 -0.117 0.000 2.492 137 L HA 0.000 4.356 4.340 0.026 0.000 0.223 137 L C 1.868 178.673 176.870 -0.107 0.000 1.132 137 L CA 0.314 55.095 54.840 -0.098 0.000 0.850 137 L CB 0.187 42.195 42.059 -0.086 0.000 0.966 137 L HN 0.375 nan 8.230 nan 0.000 0.454 138 V N 0.042 119.887 119.914 -0.116 0.000 2.379 138 V HA -0.206 3.929 4.120 0.026 0.000 0.245 138 V C 2.717 178.786 176.094 -0.042 0.000 1.044 138 V CA 1.745 64.004 62.300 -0.069 0.000 1.036 138 V CB -0.695 31.099 31.823 -0.047 0.000 0.664 138 V HN 0.461 nan 8.190 nan 0.000 0.453 139 A N 0.134 122.927 122.820 -0.044 0.000 1.873 139 A HA -0.201 4.134 4.320 0.026 0.000 0.215 139 A C 1.936 179.531 177.584 0.018 0.000 1.186 139 A CA 1.913 53.944 52.037 -0.010 0.000 0.616 139 A CB -0.583 18.404 19.000 -0.022 0.000 0.823 139 A HN 0.517 nan 8.150 nan 0.000 0.442 140 D N -0.658 119.736 120.400 -0.010 0.000 2.224 140 D HA -0.071 4.585 4.640 0.026 0.000 0.205 140 D C 1.887 178.197 176.300 0.017 0.000 0.965 140 D CA 0.754 54.770 54.000 0.027 0.000 0.852 140 D CB -0.238 40.550 40.800 -0.021 0.000 0.947 140 D HN 0.240 nan 8.370 nan 0.000 0.494 141 M N 0.111 119.673 119.600 -0.063 0.000 2.229 141 M HA -0.027 4.469 4.480 0.026 0.000 0.264 141 M C 2.003 178.259 176.300 -0.073 0.000 1.063 141 M CA 1.019 56.238 55.300 -0.135 0.000 1.114 141 M CB -0.538 32.000 32.600 -0.104 0.000 1.387 141 M HN 0.005 nan 8.290 nan 0.000 0.420 142 R N -0.872 119.628 120.500 -0.001 0.000 2.081 142 R HA -0.165 4.190 4.340 0.026 0.000 0.235 142 R C 2.112 178.443 176.300 0.051 0.000 1.131 142 R CA 1.493 57.608 56.100 0.024 0.000 0.960 142 R CB -0.605 29.720 30.300 0.041 0.000 0.856 142 R HN 0.258 nan 8.270 nan 0.000 0.436 143 F N 2.444 122.376 119.950 -0.030 0.000 2.134 143 F HA -0.206 4.336 4.527 0.026 0.000 0.299 143 F C 1.712 177.524 175.800 0.021 0.000 1.097 143 F CA 1.509 59.527 58.000 0.030 0.000 1.264 143 F CB -0.182 38.851 39.000 0.054 0.000 1.001 143 F HN -0.045 nan 8.300 nan 0.000 0.479 144 N N 0.538 119.187 118.700 -0.085 0.000 2.166 144 N HA -0.156 4.600 4.740 0.026 0.000 0.186 144 N C 2.084 177.466 175.510 -0.214 0.000 1.019 144 N CA 1.694 54.538 53.050 -0.345 0.000 0.856 144 N CB -0.859 36.920 38.487 -1.180 0.000 0.993 144 N HN 0.276 nan 8.380 nan 0.000 0.426 145 V N 0.885 120.729 119.914 -0.117 0.000 2.295 145 V HA -0.168 3.967 4.120 0.026 0.000 0.246 145 V C 2.438 178.470 176.094 -0.104 0.000 1.049 145 V CA 1.185 63.486 62.300 0.002 0.000 1.024 145 V CB -0.552 31.280 31.823 0.016 0.000 0.648 145 V HN 0.069 nan 8.190 nan 0.000 0.447 146 V N -0.176 119.612 119.914 -0.211 0.000 2.343 146 V HA -0.222 3.914 4.120 0.026 0.000 0.247 146 V C 2.688 178.453 176.094 -0.549 0.000 1.051 146 V CA 1.913 63.990 62.300 -0.371 0.000 1.036 146 V CB -0.844 30.749 31.823 -0.383 0.000 0.654 146 V HN 0.416 nan 8.190 nan 0.000 0.451 147 R N 0.419 120.631 120.500 -0.479 0.000 2.083 147 R HA -0.150 4.206 4.340 0.026 0.000 0.237 147 R C 2.205 178.466 176.300 -0.066 0.000 1.137 147 R CA 1.719 57.679 56.100 -0.234 0.000 0.951 147 R CB -0.508 29.720 30.300 -0.120 0.000 0.851 147 R HN 0.557 nan 8.270 nan 0.000 0.434 148 E N -0.081 120.137 120.200 0.030 0.000 2.204 148 E HA -0.055 4.311 4.350 0.026 0.000 0.194 148 E C 1.974 178.559 176.600 -0.025 0.000 0.989 148 E CA 0.920 57.378 56.400 0.098 0.000 0.824 148 E CB -0.014 29.816 29.700 0.216 0.000 0.756 148 E HN 0.257 nan 8.360 nan 0.000 0.477 149 S N 1.234 116.860 115.700 -0.124 0.000 2.357 149 S HA -0.087 4.398 4.470 0.026 0.000 0.221 149 S C 1.768 176.237 174.600 -0.219 0.000 1.031 149 S CA 0.701 58.806 58.200 -0.158 0.000 0.982 149 S CB -0.021 63.071 63.200 -0.180 0.000 0.853 149 S HN 0.223 nan 8.310 nan 0.000 0.458 150 E N 1.773 121.736 120.200 -0.394 0.000 2.110 150 E HA -0.064 4.302 4.350 0.026 0.000 0.193 150 E C 2.349 178.840 176.600 -0.182 0.000 0.988 150 E CA 1.071 57.206 56.400 -0.442 0.000 0.804 150 E CB -0.439 28.605 29.700 -1.094 0.000 0.745 150 E HN 0.482 nan 8.360 nan 0.000 0.458 151 A N 1.503 124.273 122.820 -0.084 0.000 1.902 151 A HA -0.189 4.147 4.320 0.026 0.000 0.217 151 A C 2.222 179.812 177.584 0.009 0.000 1.181 151 A CA 1.650 53.709 52.037 0.037 0.000 0.623 151 A CB -0.478 18.582 19.000 0.101 0.000 0.818 151 A HN 0.100 nan 8.150 nan 0.000 0.443 152 R N -0.987 119.499 120.500 -0.023 0.000 2.115 152 R HA -0.067 4.289 4.340 0.026 0.000 0.226 152 R C 2.025 178.302 176.300 -0.038 0.000 1.100 152 R CA 1.242 57.323 56.100 -0.032 0.000 0.980 152 R CB -0.341 29.929 30.300 -0.050 0.000 0.875 152 R HN 0.452 nan 8.270 nan 0.000 0.445 153 L N 1.333 122.523 121.223 -0.055 0.000 2.012 153 L HA -0.217 4.139 4.340 0.026 0.000 0.210 153 L C 1.976 178.838 176.870 -0.013 0.000 1.073 153 L CA 1.857 56.669 54.840 -0.046 0.000 0.748 153 L CB -0.416 41.599 42.059 -0.072 0.000 0.891 153 L HN 0.216 nan 8.230 nan 0.000 0.431 154 Q N -1.321 118.479 119.800 -0.000 0.000 2.084 154 Q HA -0.171 4.185 4.340 0.026 0.000 0.202 154 Q C 2.199 178.225 176.000 0.044 0.000 0.978 154 Q CA 1.786 57.608 55.803 0.032 0.000 0.844 154 Q CB -0.296 28.475 28.738 0.055 0.000 0.898 154 Q HN 0.460 nan 8.270 nan 0.000 0.426 155 V N 0.489 120.426 119.914 0.039 0.000 2.407 155 V HA -0.249 3.887 4.120 0.026 0.000 0.248 155 V C 2.130 178.265 176.094 0.067 0.000 1.055 155 V CA 1.855 64.186 62.300 0.052 0.000 1.049 155 V CB -0.396 31.444 31.823 0.030 0.000 0.662 155 V HN 0.302 nan 8.190 nan 0.000 0.455 156 S N -0.477 115.242 115.700 0.031 0.000 2.382 156 S HA -0.172 4.314 4.470 0.026 0.000 0.228 156 S C 2.093 176.744 174.600 0.085 0.000 1.027 156 S CA 1.377 59.594 58.200 0.029 0.000 0.991 156 S CB -0.261 62.926 63.200 -0.022 0.000 0.823 156 S HN 0.554 nan 8.310 nan 0.000 0.469 157 R N 0.691 121.229 120.500 0.064 0.000 2.092 157 R HA 0.094 4.450 4.340 0.026 0.000 0.231 157 R C 2.175 178.527 176.300 0.086 0.000 1.119 157 R CA 0.897 57.038 56.100 0.068 0.000 0.970 157 R CB -0.461 29.867 30.300 0.046 0.000 0.864 157 R HN 0.331 nan 8.270 nan 0.000 0.440 158 L N -0.499 120.778 121.223 0.089 0.000 2.131 158 L HA -0.216 4.139 4.340 0.026 0.000 0.210 158 L C 2.261 179.186 176.870 0.091 0.000 1.092 158 L CA 1.136 56.024 54.840 0.080 0.000 0.759 158 L CB -0.417 41.690 42.059 0.080 0.000 0.903 158 L HN 0.209 nan 8.230 nan 0.000 0.435 159 Y N 0.120 120.427 120.300 0.012 0.000 2.256 159 Y HA -0.254 4.312 4.550 0.027 0.000 0.288 159 Y C 2.389 178.294 175.900 0.009 0.000 1.155 159 Y CA 1.676 59.782 58.100 0.010 0.000 1.203 159 Y CB 0.073 38.534 38.460 0.003 0.000 0.980 159 Y HN 0.047 nan 8.280 nan 0.000 0.530 160 S N -0.095 115.679 115.700 0.122 0.000 2.605 160 S HA 0.110 4.596 4.470 0.026 0.000 0.217 160 S C 1.035 175.635 174.600 -0.001 0.000 0.958 160 S CA 0.236 58.465 58.200 0.048 0.000 0.919 160 S CB -0.196 63.057 63.200 0.088 0.000 0.780 160 S HN 0.458 nan 8.310 nan 0.000 0.507 161 M N 0.822 120.415 119.600 -0.012 0.000 2.404 161 M HA 0.206 4.702 4.480 0.026 0.000 0.271 161 M C 0.425 176.706 176.300 -0.033 0.000 1.128 161 M CA 0.165 55.460 55.300 -0.009 0.000 0.982 161 M CB 0.952 33.562 32.600 0.015 0.000 1.445 161 M HN 0.064 nan 8.290 nan 0.000 0.495 162 T N -0.587 113.919 114.554 -0.080 0.000 2.853 162 T HA 0.296 4.662 4.350 0.026 0.000 0.311 162 T C -0.697 173.918 174.700 -0.141 0.000 1.307 162 T CA -0.435 61.612 62.100 -0.088 0.000 1.019 162 T CB 1.798 70.619 68.868 -0.078 0.000 1.264 162 T HN 0.271 nan 8.240 nan 0.000 0.497 163 E N 0.837 120.972 120.200 -0.108 0.000 2.583 163 E HA 0.138 4.504 4.350 0.026 0.000 0.213 163 E C -0.563 175.977 176.600 -0.099 0.000 0.989 163 E CA -0.282 56.048 56.400 -0.116 0.000 0.991 163 E CB 0.532 30.189 29.700 -0.071 0.000 1.040 163 E HN 0.519 nan 8.360 nan 0.000 0.481 164 D N 1.988 122.333 120.400 -0.091 0.000 2.343 164 D HA -0.066 4.590 4.640 0.026 0.000 0.255 164 D C 0.909 177.167 176.300 -0.070 0.000 1.187 164 D CA 0.325 54.285 54.000 -0.066 0.000 0.875 164 D CB 1.130 41.900 40.800 -0.050 0.000 1.136 164 D HN 0.193 nan 8.370 nan 0.000 0.469 165 E N 2.707 122.877 120.200 -0.050 0.000 2.204 165 E HA -0.131 4.235 4.350 0.026 0.000 0.194 165 E C 1.512 178.103 176.600 -0.014 0.000 0.989 165 E CA 1.068 57.450 56.400 -0.030 0.000 0.824 165 E CB -0.063 29.625 29.700 -0.018 0.000 0.756 165 E HN 0.644 nan 8.360 nan 0.000 0.477 166 G N 0.876 109.656 108.800 -0.032 0.000 2.394 166 G HA2 -0.178 3.798 3.960 0.026 0.000 0.214 166 G HA3 -0.178 3.798 3.960 0.026 0.000 0.214 166 G C 1.658 176.552 174.900 -0.010 0.000 1.176 166 G CA 0.816 45.894 45.100 -0.037 0.000 0.786 166 G HN 0.209 nan 8.290 nan 0.000 0.533 167 V N 0.923 120.827 119.914 -0.016 0.000 2.295 167 V HA -0.200 3.936 4.120 0.026 0.000 0.246 167 V C 2.894 179.010 176.094 0.037 0.000 1.049 167 V CA 2.083 64.388 62.300 0.008 0.000 1.024 167 V CB -0.563 31.253 31.823 -0.011 0.000 0.648 167 V HN 0.294 nan 8.190 nan 0.000 0.447 168 R N -0.024 120.479 120.500 0.004 0.000 2.127 168 R HA -0.213 4.143 4.340 0.026 0.000 0.238 168 R C 2.127 178.531 176.300 0.174 0.000 1.134 168 R CA 1.821 57.960 56.100 0.065 0.000 0.975 168 R CB -0.497 29.769 30.300 -0.056 0.000 0.865 168 R HN 0.607 nan 8.270 nan 0.000 0.447 169 D N 0.611 121.094 120.400 0.138 0.000 2.097 169 D HA -0.195 4.461 4.640 0.026 0.000 0.195 169 D C 1.880 178.343 176.300 0.272 0.000 0.989 169 D CA 1.251 55.371 54.000 0.199 0.000 0.827 169 D CB 0.007 40.906 40.800 0.164 0.000 0.966 169 D HN 0.073 nan 8.370 nan 0.000 0.456 170 M N -0.346 119.391 119.600 0.229 0.000 2.117 170 M HA -0.143 4.353 4.480 0.026 0.000 0.262 170 M C 1.978 178.389 176.300 0.185 0.000 1.065 170 M CA 1.264 56.711 55.300 0.245 0.000 1.114 170 M CB -0.072 32.626 32.600 0.164 0.000 1.361 170 M HN 0.123 nan 8.290 nan 0.000 0.408 171 L N -0.147 121.171 121.223 0.158 0.000 2.083 171 L HA -0.223 4.133 4.340 0.026 0.000 0.209 171 L C 2.330 179.255 176.870 0.092 0.000 1.083 171 L CA 1.242 56.166 54.840 0.138 0.000 0.752 171 L CB -0.700 41.485 42.059 0.209 0.000 0.899 171 L HN 0.286 nan 8.230 nan 0.000 0.433 172 K N -0.404 120.066 120.400 0.117 0.000 2.097 172 K HA -0.195 4.141 4.320 0.026 0.000 0.206 172 K C 2.070 178.636 176.600 -0.056 0.000 1.049 172 K CA 1.462 57.761 56.287 0.020 0.000 0.933 172 K CB -0.245 32.293 32.500 0.064 0.000 0.717 172 K HN 0.124 nan 8.250 nan 0.000 0.442 173 F N 1.810 121.612 119.950 -0.247 0.000 2.113 173 F HA -0.118 4.424 4.527 0.026 0.000 0.297 173 F C 1.747 177.366 175.800 -0.302 0.000 1.103 173 F CA 1.188 58.930 58.000 -0.430 0.000 1.248 173 F CB -0.130 38.367 39.000 -0.839 0.000 0.999 173 F HN -0.135 nan 8.300 nan 0.000 0.475 174 L N -0.156 120.964 121.223 -0.171 0.000 2.046 174 L HA -0.247 4.109 4.340 0.026 0.000 0.208 174 L C 2.515 179.226 176.870 -0.265 0.000 1.077 174 L CA 1.120 55.796 54.840 -0.272 0.000 0.747 174 L CB -0.876 41.112 42.059 -0.120 0.000 0.896 174 L HN 0.233 nan 8.230 nan 0.000 0.432 175 L N -0.244 120.866 121.223 -0.188 0.000 2.013 175 L HA -0.256 4.100 4.340 0.026 0.000 0.212 175 L C 2.857 179.582 176.870 -0.241 0.000 1.073 175 L CA 1.435 56.169 54.840 -0.177 0.000 0.753 175 L CB -0.676 41.290 42.059 -0.155 0.000 0.890 175 L HN 0.283 nan 8.230 nan 0.000 0.432 176 A N -0.618 122.012 122.820 -0.316 0.000 1.929 176 A HA -0.134 4.202 4.320 0.026 0.000 0.216 176 A C 2.284 179.610 177.584 -0.430 0.000 1.176 176 A CA 0.963 52.797 52.037 -0.338 0.000 0.628 176 A CB -0.294 18.503 19.000 -0.339 0.000 0.816 176 A HN 0.234 nan 8.150 nan 0.000 0.444 177 R N 0.289 120.427 120.500 -0.603 0.000 2.115 177 R HA -0.074 4.282 4.340 0.026 0.000 0.230 177 R C 1.623 177.537 176.300 -0.643 0.000 1.111 177 R CA 1.476 57.171 56.100 -0.675 0.000 0.976 177 R CB -0.700 29.204 30.300 -0.661 0.000 0.870 177 R HN 0.740 nan 8.270 nan 0.000 0.445 178 E N -0.462 119.526 120.200 -0.354 0.000 2.216 178 E HA -0.049 4.317 4.350 0.026 0.000 0.192 178 E C 1.578 178.094 176.600 -0.140 0.000 0.988 178 E CA 1.016 57.316 56.400 -0.166 0.000 0.834 178 E CB 0.040 29.704 29.700 -0.060 0.000 0.772 178 E HN 0.213 nan 8.360 nan 0.000 0.479 179 T N 0.975 115.416 114.554 -0.187 0.000 2.708 179 T HA -0.217 4.149 4.350 0.026 0.000 0.266 179 T C 1.898 176.510 174.700 -0.148 0.000 1.037 179 T CA 1.652 63.665 62.100 -0.145 0.000 1.146 179 T CB -0.158 68.619 68.868 -0.152 0.000 0.865 179 T HN 0.103 nan 8.240 nan 0.000 0.435 180 Q N 0.601 120.270 119.800 -0.219 0.000 2.124 180 Q HA -0.120 4.236 4.340 0.026 0.000 0.202 180 Q C 1.799 177.719 176.000 -0.133 0.000 0.977 180 Q CA 1.836 57.528 55.803 -0.184 0.000 0.850 180 Q CB -0.448 28.157 28.738 -0.221 0.000 0.901 180 Q HN 0.777 nan 8.270 nan 0.000 0.429 181 H N -0.675 118.273 119.070 -0.203 0.000 2.357 181 H HA -0.045 4.526 4.556 0.026 0.000 0.301 181 H C 2.120 177.304 175.328 -0.240 0.000 1.082 181 H CA 1.032 56.879 56.048 -0.335 0.000 1.342 181 H CB 0.218 29.892 29.762 -0.145 0.000 1.389 181 H HN 0.396 nan 8.280 nan 0.000 0.511 182 Q N 0.653 120.483 119.800 0.049 0.000 2.061 182 Q HA -0.153 4.203 4.340 0.026 0.000 0.204 182 Q C 2.438 178.450 176.000 0.020 0.000 0.984 182 Q CA 1.263 57.106 55.803 0.067 0.000 0.846 182 Q CB -0.023 28.726 28.738 0.019 0.000 0.902 182 Q HN 0.471 nan 8.270 nan 0.000 0.421 183 L N 0.745 121.946 121.223 -0.037 0.000 2.017 183 L HA -0.265 4.091 4.340 0.026 0.000 0.208 183 L C 2.768 179.607 176.870 -0.052 0.000 1.073 183 L CA 1.677 56.493 54.840 -0.040 0.000 0.745 183 L CB -0.721 41.305 42.059 -0.056 0.000 0.894 183 L HN 0.373 nan 8.230 nan 0.000 0.432 184 Q N -0.828 118.889 119.800 -0.139 0.000 2.167 184 Q HA -0.184 4.172 4.340 0.026 0.000 0.202 184 Q C 2.087 178.034 176.000 -0.088 0.000 0.970 184 Q CA 1.465 57.171 55.803 -0.162 0.000 0.855 184 Q CB -0.419 28.141 28.738 -0.295 0.000 0.911 184 Q HN 0.306 nan 8.270 nan 0.000 0.438 185 F N 1.052 120.980 119.950 -0.036 0.000 2.206 185 F HA 0.089 4.632 4.527 0.026 0.000 0.298 185 F C 2.254 178.026 175.800 -0.046 0.000 1.090 185 F CA 0.632 58.593 58.000 -0.065 0.000 1.323 185 F CB -0.400 38.542 39.000 -0.097 0.000 1.028 185 F HN 0.031 nan 8.300 nan 0.000 0.492 186 M N -0.502 119.183 119.600 0.141 0.000 2.175 186 M HA -0.204 4.292 4.480 0.026 0.000 0.264 186 M C 2.236 178.568 176.300 0.054 0.000 1.063 186 M CA 1.474 56.819 55.300 0.074 0.000 1.119 186 M CB -0.315 32.311 32.600 0.043 0.000 1.377 186 M HN -0.112 nan 8.290 nan 0.000 0.415 187 K N 0.966 121.397 120.400 0.050 0.000 2.026 187 K HA -0.077 4.258 4.320 0.026 0.000 0.208 187 K C 1.819 178.458 176.600 0.066 0.000 1.048 187 K CA 1.938 58.255 56.287 0.050 0.000 0.929 187 K CB -0.559 31.968 32.500 0.044 0.000 0.713 187 K HN 0.253 nan 8.250 nan 0.000 0.439 188 A N 0.649 123.517 122.820 0.080 0.000 1.902 188 A HA -0.248 4.088 4.320 0.026 0.000 0.217 188 A C 2.237 179.750 177.584 -0.117 0.000 1.181 188 A CA 1.932 53.969 52.037 -0.001 0.000 0.623 188 A CB -0.737 18.277 19.000 0.024 0.000 0.818 188 A HN 0.597 nan 8.150 nan 0.000 0.443 189 Q N -0.447 119.333 119.800 -0.034 0.000 2.061 189 Q HA -0.262 4.094 4.340 0.026 0.000 0.204 189 Q C 2.191 178.182 176.000 -0.015 0.000 0.984 189 Q CA 1.985 57.767 55.803 -0.036 0.000 0.846 189 Q CB -0.252 28.489 28.738 0.004 0.000 0.902 189 Q HN 0.792 nan 8.270 nan 0.000 0.421 190 E N 0.419 120.624 120.200 0.009 0.000 2.077 190 E HA -0.242 4.124 4.350 0.026 0.000 0.193 190 E C 1.562 178.176 176.600 0.024 0.000 0.989 190 E CA 1.499 57.911 56.400 0.021 0.000 0.800 190 E CB -0.067 29.648 29.700 0.026 0.000 0.746 190 E HN 0.503 nan 8.360 nan 0.000 0.452 191 E N 0.542 120.761 120.200 0.032 0.000 2.077 191 E HA -0.150 4.216 4.350 0.026 0.000 0.193 191 E C 2.446 179.071 176.600 0.042 0.000 0.989 191 E CA 1.151 57.587 56.400 0.060 0.000 0.800 191 E CB -0.111 29.681 29.700 0.153 0.000 0.746 191 E HN 0.311 nan 8.360 nan 0.000 0.452 192 L N 0.892 122.111 121.223 -0.006 0.000 2.046 192 L HA -0.192 4.163 4.340 0.026 0.000 0.208 192 L C 2.311 179.272 176.870 0.150 0.000 1.077 192 L CA 1.207 56.096 54.840 0.082 0.000 0.747 192 L CB -0.326 41.721 42.059 -0.021 0.000 0.896 192 L HN 0.113 nan 8.230 nan 0.000 0.432 193 E N -0.216 120.030 120.200 0.076 0.000 2.153 193 E HA -0.262 4.104 4.350 0.026 0.000 0.194 193 E C 2.036 178.666 176.600 0.050 0.000 0.988 193 E CA 0.990 57.435 56.400 0.075 0.000 0.811 193 E CB 0.046 29.773 29.700 0.045 0.000 0.746 193 E HN 0.440 nan 8.360 nan 0.000 0.466 194 E N 0.714 120.928 120.200 0.023 0.000 2.152 194 E HA -0.164 4.202 4.350 0.026 0.000 0.192 194 E C 1.951 178.519 176.600 -0.054 0.000 0.983 194 E CA 0.731 57.129 56.400 -0.004 0.000 0.818 194 E CB 0.193 29.893 29.700 -0.000 0.000 0.758 194 E HN 0.005 nan 8.360 nan 0.000 0.467 195 K N -0.864 119.468 120.400 -0.113 0.000 2.098 195 K HA -0.096 4.240 4.320 0.026 0.000 0.203 195 K C 1.077 177.414 176.600 -0.439 0.000 1.051 195 K CA 1.052 57.139 56.287 -0.334 0.000 0.957 195 K CB 0.149 32.329 32.500 -0.534 0.000 0.738 195 K HN 0.129 nan 8.250 nan 0.000 0.447 196 Y N -0.834 119.474 120.300 0.013 0.000 2.462 196 Y HA 0.332 4.898 4.550 0.026 0.000 0.253 196 Y C 0.615 176.520 175.900 0.009 0.000 1.095 196 Y CA 0.276 58.383 58.100 0.011 0.000 1.283 196 Y CB 1.654 40.117 38.460 0.005 0.000 1.138 196 Y HN 0.200 nan 8.280 nan 0.000 0.522 197 G N 0.654 109.534 108.800 0.133 0.000 2.428 197 G HA2 -0.076 3.899 3.960 0.026 0.000 0.681 197 G HA3 -0.076 3.899 3.960 0.026 0.000 0.681 197 G C 0.089 175.034 174.900 0.076 0.000 1.340 197 G CA -0.348 44.804 45.100 0.086 0.000 0.915 197 G HN 0.165 nan 8.290 nan 0.000 0.645 198 I N -1.225 119.377 120.570 0.054 0.000 3.251 198 I HA 0.335 4.520 4.170 0.026 0.000 0.277 198 I C 0.570 176.711 176.117 0.040 0.000 1.268 198 I CA 0.694 62.021 61.300 0.045 0.000 1.449 198 I CB -0.701 37.322 38.000 0.039 0.000 1.083 198 I HN 0.353 nan 8.210 nan 0.000 0.464 199 I N 2.617 123.211 120.570 0.041 0.000 2.359 199 I HA 0.325 4.510 4.170 0.026 0.000 0.294 199 I C -0.108 176.025 176.117 0.027 0.000 0.987 199 I CA -0.666 60.652 61.300 0.029 0.000 1.225 199 I CB 1.901 39.917 38.000 0.027 0.000 1.366 199 I HN -0.239 nan 8.210 nan 0.000 0.466 200 V N 8.019 127.941 119.914 0.014 0.000 2.407 200 V HA 0.355 4.491 4.120 0.026 0.000 0.278 200 V C -1.813 174.278 176.094 -0.005 0.000 1.037 200 V CA -1.185 61.116 62.300 0.001 0.000 0.900 200 V CB 1.228 33.047 31.823 -0.008 0.000 0.983 200 V HN 0.672 nan 8.190 nan 0.000 0.459 201 P HA 0.337 nan 4.420 nan 0.000 0.276 201 P C 0.865 178.174 177.300 0.017 0.000 1.244 201 P CA -0.385 62.707 63.100 -0.013 0.000 0.801 201 P CB 1.001 32.686 31.700 -0.025 0.000 1.006 202 G N 0.525 109.351 108.800 0.043 0.000 2.920 202 G HA2 -0.073 3.903 3.960 0.026 0.000 0.208 202 G HA3 -0.073 3.903 3.960 0.026 0.000 0.208 202 G C 0.187 175.125 174.900 0.063 0.000 1.159 202 G CA 0.031 45.173 45.100 0.070 0.000 0.784 202 G HN 0.632 nan 8.290 nan 0.000 0.535 203 D N -0.482 119.949 120.400 0.051 0.000 2.643 203 D HA 0.147 4.802 4.640 0.026 0.000 0.244 203 D C 1.243 177.560 176.300 0.028 0.000 1.257 203 D CA -0.337 53.690 54.000 0.045 0.000 0.831 203 D CB 0.231 41.063 40.800 0.052 0.000 1.043 203 D HN 0.141 nan 8.370 nan 0.000 0.488 204 M N -0.309 119.305 119.600 0.024 0.000 2.416 204 M HA 0.173 4.669 4.480 0.026 0.000 0.337 204 M C 1.431 177.743 176.300 0.019 0.000 1.074 204 M CA -0.054 55.255 55.300 0.014 0.000 0.968 204 M CB 0.927 33.529 32.600 0.004 0.000 1.472 204 M HN -0.029 nan 8.290 nan 0.000 0.539 205 K N 1.887 122.305 120.400 0.030 0.000 2.147 205 K HA -0.111 4.224 4.320 0.026 0.000 0.205 205 K C 1.390 178.012 176.600 0.037 0.000 1.049 205 K CA 1.766 58.077 56.287 0.039 0.000 0.936 205 K CB 0.138 32.665 32.500 0.045 0.000 0.722 205 K HN 0.344 nan 8.250 nan 0.000 0.446 206 E N -0.488 119.729 120.200 0.029 0.000 2.371 206 E HA 0.024 4.390 4.350 0.026 0.000 0.194 206 E C 1.629 178.243 176.600 0.023 0.000 1.012 206 E CA 0.599 57.015 56.400 0.027 0.000 0.860 206 E CB 0.092 29.806 29.700 0.023 0.000 0.811 206 E HN 0.357 nan 8.360 nan 0.000 0.502 207 I N 1.370 121.946 120.570 0.011 0.000 2.494 207 I HA -0.095 4.091 4.170 0.026 0.000 0.250 207 I C 1.361 177.453 176.117 -0.043 0.000 1.112 207 I CA 0.158 61.451 61.300 -0.012 0.000 1.438 207 I CB -0.095 37.894 38.000 -0.019 0.000 1.111 207 I HN 0.104 nan 8.210 nan 0.000 0.431 208 E N 1.871 122.055 120.200 -0.026 0.000 2.422 208 E HA -0.076 4.290 4.350 0.026 0.000 0.260 208 E C -0.603 176.014 176.600 0.028 0.000 1.108 208 E CA -0.138 56.238 56.400 -0.041 0.000 0.943 208 E CB 0.140 29.852 29.700 0.020 0.000 0.961 208 E HN 0.372 nan 8.360 nan 0.000 0.443 209 H N 1.834 120.982 119.070 0.130 0.000 3.224 209 H HA 0.049 4.621 4.556 0.026 0.000 0.265 209 H C 0.451 175.874 175.328 0.158 0.000 1.461 209 H CA -0.417 55.735 56.048 0.173 0.000 1.509 209 H CB 0.453 30.412 29.762 0.328 0.000 1.686 209 H HN 0.490 nan 8.280 nan 0.000 0.514 210 S N 2.662 118.478 115.700 0.194 0.000 2.440 210 S HA -0.227 4.259 4.470 0.026 0.000 0.240 210 S C 1.695 176.330 174.600 0.058 0.000 1.014 210 S CA 1.468 59.744 58.200 0.127 0.000 0.980 210 S CB -0.038 63.209 63.200 0.079 0.000 0.775 210 S HN 0.741 nan 8.310 nan 0.000 0.499 211 E N 0.330 120.477 120.200 -0.088 0.000 2.204 211 E HA -0.114 4.252 4.350 0.026 0.000 0.195 211 E C 0.707 177.058 176.600 -0.415 0.000 0.990 211 E CA 1.007 57.198 56.400 -0.348 0.000 0.821 211 E CB -0.272 29.016 29.700 -0.686 0.000 0.750 211 E HN 0.594 nan 8.360 nan 0.000 0.477 212 F N 0.337 120.354 119.950 0.111 0.000 2.653 212 F HA 0.187 4.730 4.527 0.026 0.000 0.304 212 F C 1.891 177.757 175.800 0.109 0.000 1.092 212 F CA 0.034 58.094 58.000 0.101 0.000 1.279 212 F CB 0.447 39.503 39.000 0.093 0.000 1.044 212 F HN -0.010 nan 8.300 nan 0.000 0.564 213 S N -1.312 114.548 115.700 0.266 0.000 2.489 213 S HA -0.096 4.390 4.470 0.026 0.000 0.228 213 S C 0.809 175.429 174.600 0.033 0.000 0.995 213 S CA 0.939 59.245 58.200 0.176 0.000 0.934 213 S CB -0.501 62.816 63.200 0.195 0.000 0.771 213 S HN 0.447 nan 8.310 nan 0.000 0.522 214 H N 0.017 119.175 119.070 0.147 0.000 2.649 214 H HA 0.497 5.069 4.556 0.026 0.000 0.258 214 H C -0.876 174.612 175.328 0.266 0.000 1.165 214 H CA -0.409 55.762 56.048 0.206 0.000 1.006 214 H CB 0.780 30.598 29.762 0.092 0.000 1.743 214 H HN 0.194 nan 8.280 nan 0.000 0.609 215 V N 2.136 122.212 119.914 0.270 0.000 2.383 215 V HA 0.103 4.238 4.120 0.026 0.000 0.275 215 V C -0.008 176.160 176.094 0.125 0.000 1.036 215 V CA -0.835 61.586 62.300 0.201 0.000 0.889 215 V CB 1.724 33.647 31.823 0.167 0.000 0.985 215 V HN 0.211 nan 8.190 nan 0.000 0.459 216 L N 6.997 128.270 121.223 0.082 0.000 2.313 216 L HA 0.468 4.824 4.340 0.026 0.000 0.282 216 L C -0.126 176.671 176.870 -0.121 0.000 1.092 216 L CA 0.324 55.149 54.840 -0.026 0.000 0.831 216 L CB 0.762 42.841 42.059 0.032 0.000 1.159 216 L HN 0.657 nan 8.230 nan 0.000 0.442 217 M N 4.908 124.456 119.600 -0.087 0.000 2.129 217 M HA 0.205 4.700 4.480 0.026 0.000 0.348 217 M C 0.048 176.217 176.300 -0.218 0.000 1.116 217 M CA -0.386 54.795 55.300 -0.199 0.000 1.022 217 M CB 0.832 33.384 32.600 -0.079 0.000 1.599 217 M HN 0.492 nan 8.290 nan 0.000 0.449 218 N N 2.368 120.816 118.700 -0.421 0.000 2.508 218 N HA 0.160 4.916 4.740 0.026 0.000 0.253 218 N C -0.418 174.942 175.510 -0.250 0.000 1.145 218 N CA 0.208 53.108 53.050 -0.251 0.000 0.973 218 N CB 0.083 38.399 38.487 -0.286 0.000 1.305 218 N HN 0.468 nan 8.380 nan 0.000 0.506 219 F N 0.175 120.097 119.950 -0.046 0.000 2.698 219 F HA 0.251 4.794 4.527 0.027 0.000 0.295 219 F C 1.452 177.246 175.800 -0.010 0.000 1.124 219 F CA 0.003 57.985 58.000 -0.031 0.000 1.426 219 F CB 0.297 39.277 39.000 -0.034 0.000 1.120 219 F HN 0.278 nan 8.300 nan 0.000 0.583 220 S N 0.126 115.921 115.700 0.157 0.000 2.549 220 S HA 0.184 4.670 4.470 0.026 0.000 0.297 220 S C 0.558 175.204 174.600 0.076 0.000 1.115 220 S CA -0.742 57.520 58.200 0.104 0.000 1.059 220 S CB 0.824 64.079 63.200 0.092 0.000 1.046 220 S HN 0.309 nan 8.310 nan 0.000 0.506 221 D N 2.615 123.052 120.400 0.061 0.000 2.363 221 D HA 0.126 4.782 4.640 0.026 0.000 0.226 221 D C 0.965 177.299 176.300 0.057 0.000 1.020 221 D CA -0.063 53.968 54.000 0.052 0.000 0.892 221 D CB -0.743 40.081 40.800 0.040 0.000 0.900 221 D HN 0.486 nan 8.370 nan 0.000 0.531 222 G N -0.058 108.778 108.800 0.061 0.000 2.636 222 G HA2 0.130 4.106 3.960 0.026 0.000 0.246 222 G HA3 0.130 4.106 3.960 0.026 0.000 0.246 222 G C -0.101 174.843 174.900 0.073 0.000 1.216 222 G CA -0.436 44.699 45.100 0.057 0.000 0.854 222 G HN -0.004 nan 8.290 nan 0.000 0.572 223 D N -0.736 119.697 120.400 0.055 0.000 2.379 223 D HA 0.137 4.793 4.640 0.026 0.000 0.208 223 D C 2.363 178.682 176.300 0.031 0.000 1.065 223 D CA 0.674 54.703 54.000 0.048 0.000 0.848 223 D CB 0.297 41.104 40.800 0.013 0.000 0.949 223 D HN 0.437 nan 8.370 nan 0.000 0.509 224 G N 0.468 109.292 108.800 0.040 0.000 2.442 224 G HA2 -0.288 3.688 3.960 0.026 0.000 0.219 224 G HA3 -0.288 3.688 3.960 0.026 0.000 0.219 224 G C 1.697 176.625 174.900 0.047 0.000 1.141 224 G CA 1.294 46.407 45.100 0.022 0.000 0.763 224 G HN 0.381 nan 8.290 nan 0.000 0.554 225 S N 0.007 115.797 115.700 0.151 0.000 2.481 225 S HA 0.037 4.523 4.470 0.026 0.000 0.231 225 S C 1.933 176.688 174.600 0.260 0.000 0.996 225 S CA 1.310 59.691 58.200 0.301 0.000 0.942 225 S CB -0.106 63.287 63.200 0.323 0.000 0.768 225 S HN 0.425 nan 8.310 nan 0.000 0.520 226 K N 1.351 121.760 120.400 0.014 0.000 2.360 226 K HA 0.062 4.397 4.320 0.026 0.000 0.201 226 K C 2.034 178.518 176.600 -0.193 0.000 1.046 226 K CA 0.844 56.901 56.287 -0.384 0.000 0.945 226 K CB -0.508 31.651 32.500 -0.568 0.000 0.750 226 K HN 0.522 nan 8.250 nan 0.000 0.464 227 A N 0.028 122.762 122.820 -0.144 0.000 2.125 227 A HA -0.101 4.235 4.320 0.026 0.000 0.219 227 A C 1.479 178.934 177.584 -0.216 0.000 1.156 227 A CA 0.945 52.857 52.037 -0.208 0.000 0.671 227 A CB -0.481 18.347 19.000 -0.288 0.000 0.794 227 A HN 0.307 nan 8.150 nan 0.000 0.459 228 F N 0.088 120.023 119.950 -0.024 0.000 2.512 228 F HA 0.106 4.649 4.527 0.026 0.000 0.296 228 F C 1.144 177.013 175.800 0.114 0.000 1.110 228 F CA 0.355 58.364 58.000 0.015 0.000 1.446 228 F CB -0.112 38.795 39.000 -0.155 0.000 1.092 228 F HN 0.260 nan 8.300 nan 0.000 0.554 229 E N 0.337 120.663 120.200 0.209 0.000 2.558 229 E HA 0.153 4.519 4.350 0.026 0.000 0.255 229 E C 1.314 178.022 176.600 0.180 0.000 0.968 229 E CA 0.847 57.363 56.400 0.194 0.000 0.939 229 E CB 0.054 29.773 29.700 0.031 0.000 0.921 229 E HN 0.491 nan 8.360 nan 0.000 0.477 230 G N 3.427 112.360 108.800 0.222 0.000 2.179 230 G HA2 -0.329 3.646 3.960 0.026 0.000 0.260 230 G HA3 -0.329 3.646 3.960 0.026 0.000 0.260 230 G C 0.124 175.119 174.900 0.158 0.000 0.977 230 G CA 0.451 45.641 45.100 0.150 0.000 0.641 230 G HN 0.593 nan 8.290 nan 0.000 0.533 231 Q N -0.104 119.858 119.800 0.270 0.000 2.306 231 Q HA 0.517 4.872 4.340 0.026 0.000 0.241 231 Q C 0.314 176.400 176.000 0.144 0.000 0.948 231 Q CA -0.475 55.474 55.803 0.245 0.000 0.886 231 Q CB 1.987 30.939 28.738 0.358 0.000 1.227 231 Q HN 0.192 nan 8.270 nan 0.000 0.457 232 V N 2.021 121.966 119.914 0.052 0.000 2.455 232 V HA 0.269 4.404 4.120 0.026 0.000 0.273 232 V C 0.374 176.396 176.094 -0.120 0.000 1.045 232 V CA -0.366 61.895 62.300 -0.066 0.000 0.976 232 V CB 0.505 32.313 31.823 -0.025 0.000 0.993 232 V HN 0.857 nan 8.190 nan 0.000 0.475 233 A N 4.396 126.995 122.820 -0.368 0.000 2.280 233 A HA 0.349 4.685 4.320 0.026 0.000 0.268 233 A C 1.388 178.921 177.584 -0.085 0.000 1.111 233 A CA -0.246 51.594 52.037 -0.328 0.000 0.814 233 A CB 0.134 18.772 19.000 -0.604 0.000 1.093 233 A HN 0.891 nan 8.150 nan 0.000 0.498 234 K N -0.432 119.964 120.400 -0.006 0.000 2.280 234 K HA -0.165 4.171 4.320 0.026 0.000 0.202 234 K C 0.633 177.241 176.600 0.012 0.000 1.047 234 K CA 1.763 58.062 56.287 0.020 0.000 0.942 234 K CB -0.049 32.477 32.500 0.043 0.000 0.739 234 K HN 0.827 nan 8.250 nan 0.000 0.457 235 D N -1.625 118.784 120.400 0.014 0.000 2.328 235 D HA 0.034 4.690 4.640 0.026 0.000 0.226 235 D C 0.988 177.288 176.300 0.001 0.000 1.066 235 D CA 0.743 54.761 54.000 0.029 0.000 0.861 235 D CB 0.244 41.092 40.800 0.081 0.000 0.912 235 D HN 0.281 nan 8.370 nan 0.000 0.521 236 G N 0.324 109.107 108.800 -0.028 0.000 2.176 236 G HA2 -0.308 3.668 3.960 0.026 0.000 0.253 236 G HA3 -0.308 3.668 3.960 0.026 0.000 0.253 236 G C -0.003 174.844 174.900 -0.088 0.000 0.979 236 G CA 0.253 45.324 45.100 -0.048 0.000 0.641 236 G HN 0.643 nan 8.290 nan 0.000 0.530 237 E N 0.671 120.795 120.200 -0.127 0.000 2.191 237 E HA 0.634 4.999 4.350 0.026 0.000 0.274 237 E C 0.376 176.833 176.600 -0.239 0.000 0.948 237 E CA -0.936 55.330 56.400 -0.224 0.000 0.802 237 E CB 0.738 30.153 29.700 -0.475 0.000 1.137 237 E HN 0.274 nan 8.360 nan 0.000 0.397 238 K N 2.500 122.787 120.400 -0.189 0.000 2.154 238 K HA 0.208 4.543 4.320 0.026 0.000 0.264 238 K C -0.658 175.903 176.600 -0.066 0.000 1.008 238 K CA -0.471 55.733 56.287 -0.139 0.000 0.937 238 K CB 0.533 33.019 32.500 -0.024 0.000 1.002 238 K HN 0.328 nan 8.250 nan 0.000 0.469 239 F N 1.180 121.223 119.950 0.155 0.000 2.443 239 F HA 0.082 4.625 4.527 0.026 0.000 0.353 239 F C 1.294 177.186 175.800 0.154 0.000 1.101 239 F CA -0.315 57.791 58.000 0.176 0.000 1.226 239 F CB 0.678 39.788 39.000 0.182 0.000 1.140 239 F HN 0.485 nan 8.300 nan 0.000 0.557 240 T N 0.191 114.959 114.554 0.357 0.000 2.948 240 T HA 0.568 4.934 4.350 0.026 0.000 0.285 240 T C -1.415 173.464 174.700 0.299 0.000 1.019 240 T CA -0.759 61.497 62.100 0.261 0.000 1.013 240 T CB 1.767 70.736 68.868 0.168 0.000 1.117 240 T HN 0.499 nan 8.240 nan 0.000 0.533 241 Y N 0.263 120.625 120.300 0.104 0.000 2.477 241 Y HA 0.545 5.111 4.550 0.026 0.000 0.347 241 Y C -0.683 175.242 175.900 0.042 0.000 0.981 241 Y CA -0.930 57.214 58.100 0.073 0.000 1.033 241 Y CB 2.208 40.710 38.460 0.070 0.000 1.245 241 Y HN 0.900 nan 8.280 nan 0.000 0.455 242 Q N 5.345 124.835 119.800 -0.517 0.000 2.320 242 Q HA 0.217 4.572 4.340 0.026 0.000 0.268 242 Q C 0.019 175.643 176.000 -0.627 0.000 1.023 242 Q CA -0.361 55.220 55.803 -0.369 0.000 0.744 242 Q CB 1.519 30.136 28.738 -0.202 0.000 1.246 242 Q HN 0.958 nan 8.270 nan 0.000 0.462 243 E N 3.534 123.535 120.200 -0.331 0.000 2.208 243 E HA -0.068 4.298 4.350 0.026 0.000 0.193 243 E C -0.339 176.149 176.600 -0.186 0.000 0.988 243 E CA 0.661 56.950 56.400 -0.184 0.000 0.828 243 E CB 0.420 30.206 29.700 0.144 0.000 0.763 243 E HN 0.545 nan 8.360 nan 0.000 0.478 244 N N 1.970 120.561 118.700 -0.180 0.000 2.804 244 N HA 0.234 4.989 4.740 0.026 0.000 0.251 244 N C -2.728 172.653 175.510 -0.216 0.000 1.250 244 N CA -1.178 51.768 53.050 -0.173 0.000 0.820 244 N CB 1.746 40.180 38.487 -0.088 0.000 1.156 244 N HN 0.056 nan 8.380 nan 0.000 0.512 245 P HA -0.004 nan 4.420 nan 0.000 0.266 245 P C -0.338 176.846 177.300 -0.193 0.000 1.195 245 P CA 0.425 63.300 63.100 -0.374 0.000 0.768 245 P CB 0.753 31.916 31.700 -0.896 0.000 0.838 246 E N 1.030 121.179 120.200 -0.085 0.000 2.214 246 E HA 0.602 4.968 4.350 0.026 0.000 0.274 246 E C -0.598 176.005 176.600 0.006 0.000 0.977 246 E CA -1.278 55.107 56.400 -0.026 0.000 0.827 246 E CB 1.205 30.906 29.700 0.001 0.000 1.130 246 E HN 0.325 nan 8.360 nan 0.000 0.394 247 A N 3.147 125.976 122.820 0.015 0.000 2.310 247 A HA 0.256 4.592 4.320 0.026 0.000 0.300 247 A C 0.311 177.900 177.584 0.007 0.000 1.269 247 A CA -0.408 51.641 52.037 0.021 0.000 0.909 247 A CB -0.248 18.766 19.000 0.022 0.000 1.144 247 A HN 0.758 nan 8.150 nan 0.000 0.540 248 M N 2.564 122.162 119.600 -0.004 0.000 2.371 248 M HA 0.151 4.647 4.480 0.026 0.000 0.246 248 M C 1.604 177.898 176.300 -0.009 0.000 1.103 248 M CA 0.753 56.052 55.300 -0.002 0.000 1.010 248 M CB 0.706 33.306 32.600 0.001 0.000 1.457 248 M HN 0.730 nan 8.290 nan 0.000 0.486 249 G N 0.311 109.100 108.800 -0.018 0.000 3.088 249 G HA2 0.466 4.442 3.960 0.026 0.000 0.217 249 G HA3 0.466 4.442 3.960 0.026 0.000 0.217 249 G C 0.787 175.675 174.900 -0.021 0.000 1.159 249 G CA 0.290 45.377 45.100 -0.021 0.000 0.760 249 G HN 0.580 nan 8.290 nan 0.000 0.550 250 G N -0.012 108.777 108.800 -0.018 0.000 2.796 250 G HA2 -0.221 3.755 3.960 0.026 0.000 0.226 250 G HA3 -0.221 3.755 3.960 0.026 0.000 0.226 250 G C -0.288 174.581 174.900 -0.052 0.000 1.381 250 G CA -0.286 44.800 45.100 -0.023 0.000 0.867 250 G HN 0.541 nan 8.290 nan 0.000 0.552 251 I N 2.722 123.246 120.570 -0.076 0.000 2.312 251 I HA 0.319 4.505 4.170 0.026 0.000 0.290 251 I C -1.444 174.495 176.117 -0.296 0.000 1.008 251 I CA -1.662 59.538 61.300 -0.167 0.000 1.226 251 I CB 1.538 39.441 38.000 -0.161 0.000 1.371 251 I HN 0.393 nan 8.210 nan 0.000 0.468 252 P HA 0.257 nan 4.420 nan 0.000 0.275 252 P C -1.211 175.829 177.300 -0.433 0.000 1.228 252 P CA -0.178 62.776 63.100 -0.243 0.000 0.786 252 P CB 0.577 32.202 31.700 -0.125 0.000 0.927 253 H N 0.863 119.932 119.070 -0.001 0.000 3.078 253 H HA 0.395 4.967 4.556 0.026 0.000 0.319 253 H C -0.024 175.303 175.328 -0.001 0.000 0.995 253 H CA -0.770 55.278 56.048 -0.000 0.000 1.417 253 H CB 0.916 30.678 29.762 0.001 0.000 1.598 253 H HN 0.391 nan 8.280 nan 0.000 0.515 254 I N 0.349 120.977 120.570 0.097 0.000 2.566 254 I HA 0.321 4.507 4.170 0.026 0.000 0.303 254 I C 0.121 176.270 176.117 0.054 0.000 0.983 254 I CA -0.740 60.595 61.300 0.058 0.000 1.235 254 I CB 1.190 39.205 38.000 0.025 0.000 1.386 254 I HN 0.407 nan 8.210 nan 0.000 0.494 255 K N 5.575 125.996 120.400 0.035 0.000 2.401 255 K HA 0.348 4.684 4.320 0.026 0.000 0.278 255 K C -2.289 174.322 176.600 0.018 0.000 1.018 255 K CA -1.003 55.298 56.287 0.023 0.000 0.981 255 K CB 0.092 32.601 32.500 0.014 0.000 0.933 255 K HN 0.540 nan 8.250 nan 0.000 0.477 256 P HA 0.056 nan 4.420 nan 0.000 0.269 256 P C -0.317 176.985 177.300 0.005 0.000 1.209 256 P CA -0.254 62.854 63.100 0.014 0.000 0.776 256 P CB 0.866 32.575 31.700 0.014 0.000 0.876 257 G N 1.073 109.873 108.800 0.000 0.000 2.599 257 G HA2 0.079 4.055 3.960 0.026 0.000 0.264 257 G HA3 0.079 4.055 3.960 0.026 0.000 0.264 257 G C -0.339 174.547 174.900 -0.023 0.000 1.200 257 G CA -0.423 44.670 45.100 -0.012 0.000 0.896 257 G HN 0.548 nan 8.290 nan 0.000 0.536 258 D N 0.388 120.768 120.400 -0.034 0.000 2.472 258 D HA 0.008 4.664 4.640 0.026 0.000 0.237 258 D C -1.129 175.121 176.300 -0.083 0.000 1.141 258 D CA -0.997 52.975 54.000 -0.048 0.000 0.875 258 D CB 1.457 42.228 40.800 -0.048 0.000 1.192 258 D HN -0.071 nan 8.370 nan 0.000 0.450 259 P HA -0.102 nan 4.420 nan 0.000 0.220 259 P C 0.971 178.072 177.300 -0.332 0.000 1.144 259 P CA 1.040 64.057 63.100 -0.139 0.000 0.800 259 P CB 0.162 31.815 31.700 -0.078 0.000 0.772 260 R N -1.098 119.244 120.500 -0.262 0.000 2.285 260 R HA 0.014 4.370 4.340 0.026 0.000 0.213 260 R C 1.403 177.480 176.300 -0.372 0.000 1.068 260 R CA 0.541 56.451 56.100 -0.316 0.000 1.004 260 R CB -0.391 29.840 30.300 -0.116 0.000 0.873 260 R HN 0.203 nan 8.270 nan 0.000 0.467 261 L N -0.689 120.361 121.223 -0.289 0.000 2.529 261 L HA 0.072 4.427 4.340 0.026 0.000 0.223 261 L C -0.153 176.664 176.870 -0.089 0.000 1.113 261 L CA 0.865 55.635 54.840 -0.116 0.000 0.861 261 L CB -0.880 41.137 42.059 -0.069 0.000 1.012 261 L HN 0.330 nan 8.230 nan 0.000 0.461 262 H N -0.602 118.381 119.070 -0.146 0.000 2.756 262 H HA -0.184 4.387 4.556 0.026 0.000 0.315 262 H C 0.534 175.561 175.328 -0.501 0.000 1.210 262 H CA 0.429 56.235 56.048 -0.404 0.000 1.150 262 H CB -2.406 27.118 29.762 -0.397 0.000 1.463 262 H HN 0.407 nan 8.280 nan 0.000 0.427 263 N N 1.433 120.042 118.700 -0.152 0.000 3.050 263 N HA 0.009 4.764 4.740 0.026 0.000 0.289 263 N C -0.549 175.008 175.510 0.079 0.000 1.209 263 N CA -0.177 52.844 53.050 -0.049 0.000 1.154 263 N CB 0.203 38.684 38.487 -0.009 0.000 1.444 263 N HN 0.545 nan 8.380 nan 0.000 0.529 264 H N 1.162 120.258 119.070 0.044 0.000 3.015 264 H HA 0.048 4.620 4.556 0.026 0.000 0.268 264 H C 0.473 175.815 175.328 0.022 0.000 1.113 264 H CA -0.032 56.035 56.048 0.032 0.000 1.479 264 H CB 0.681 30.467 29.762 0.040 0.000 1.493 264 H HN 0.440 nan 8.280 nan 0.000 0.486 265 Q N 2.907 122.788 119.800 0.136 0.000 2.139 265 Q HA 0.188 4.544 4.340 0.026 0.000 0.219 265 Q C 0.950 176.980 176.000 0.051 0.000 0.805 265 Q CA -0.054 55.795 55.803 0.077 0.000 1.024 265 Q CB 1.688 30.461 28.738 0.058 0.000 1.163 265 Q HN 0.948 nan 8.270 nan 0.000 0.485 266 G N 0.000 108.826 108.800 0.043 0.000 5.446 266 G HA2 0.000 3.976 3.960 0.026 0.000 0.244 266 G HA3 0.000 3.976 3.960 0.026 0.000 0.244 266 G CA 0.000 45.111 45.100 0.018 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925