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 2cm3_1_B DATA FIRST_RESID 7 DATA SEQUENCE FEQIDKSGSW AAIYQDIRHE ASDFPCRVAK LPKNKNRNRY RDVSPFDHSR DATA SEQUENCE IKLHQEDNDY INASLIKMEE AQRSYILTQG PLPNTCGHFW EMVWEQKSRG DATA SEQUENCE VVMLNRVMEK GSLKCAQYWP QKEEKEMIFE DTNLKLTLIS EDIKSYYTVR DATA SEQUENCE QLELENLTTQ ETREILHFHY TTWPDFGVPE SPASFLNFLF KVRESGSLSP DATA SEQUENCE EHGPVVVHCS AGIGRSGTFC LADTCLLLMD KRKDPSSVDI KKVLLEMRKF DATA SEQUENCE RMGLIQTADQ LRFSYLAVIE GAKFI 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.839 175.800 0.065 0.000 0.967 7 F CA 0.000 58.087 58.000 0.144 0.000 1.383 7 F CB 0.000 39.142 39.000 0.237 0.000 1.145 8 E N 1.441 121.819 120.200 0.297 0.000 2.153 8 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 8 E C 1.776 178.358 176.600 -0.030 0.000 0.988 8 E CA 1.636 58.133 56.400 0.161 0.000 0.811 8 E CB -0.375 29.427 29.700 0.168 0.000 0.746 8 E HN 0.674 nan 8.360 nan 0.000 0.466 9 Q N 0.619 120.383 119.800 -0.059 0.000 1.967 9 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 9 Q C 2.384 178.226 176.000 -0.263 0.000 0.985 9 Q CA 1.442 57.172 55.803 -0.122 0.000 0.839 9 Q CB -0.185 28.495 28.738 -0.095 0.000 0.906 9 Q HN 0.233 nan 8.270 nan 0.000 0.423 10 I N 0.992 121.299 120.570 -0.437 0.000 2.194 10 I HA -0.303 3.866 4.170 -0.001 0.000 0.246 10 I C 1.995 177.604 176.117 -0.847 0.000 1.093 10 I CA 1.561 62.386 61.300 -0.791 0.000 1.355 10 I CB -0.445 36.722 38.000 -1.387 0.000 1.046 10 I HN 0.352 nan 8.210 nan 0.000 0.413 11 D N 0.921 120.935 120.400 -0.644 0.000 2.097 11 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 11 D C 2.215 178.422 176.300 -0.156 0.000 0.984 11 D CA 1.313 55.142 54.000 -0.285 0.000 0.826 11 D CB 0.079 40.809 40.800 -0.117 0.000 0.973 11 D HN 0.177 nan 8.370 nan 0.000 0.460 12 K N -0.319 120.000 120.400 -0.135 0.000 2.097 12 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 12 K C 2.091 178.631 176.600 -0.101 0.000 1.050 12 K CA 1.266 57.506 56.287 -0.079 0.000 0.938 12 K CB -0.041 32.428 32.500 -0.051 0.000 0.718 12 K HN 0.123 nan 8.250 nan 0.000 0.442 13 S N -0.268 115.336 115.700 -0.159 0.000 2.496 13 S HA 0.042 4.512 4.470 -0.001 0.000 0.224 13 S C 1.254 175.761 174.600 -0.155 0.000 0.996 13 S CA 0.411 58.523 58.200 -0.146 0.000 0.927 13 S CB 0.015 63.113 63.200 -0.169 0.000 0.774 13 S HN 0.374 nan 8.310 nan 0.000 0.524 14 G N 1.616 110.295 108.800 -0.202 0.000 2.314 14 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.292 14 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.292 14 G C 0.382 175.173 174.900 -0.182 0.000 1.059 14 G CA 0.448 45.456 45.100 -0.153 0.000 0.982 14 G HN 1.346 nan 8.290 nan 0.000 0.505 15 S N -2.311 113.178 115.700 -0.352 0.000 2.568 15 S HA 0.205 4.674 4.470 -0.001 0.000 0.232 15 S C 1.500 175.943 174.600 -0.262 0.000 0.975 15 S CA 0.378 58.413 58.200 -0.275 0.000 0.949 15 S CB -0.208 62.827 63.200 -0.274 0.000 0.829 15 S HN 0.578 nan 8.310 nan 0.000 0.479 16 W N 2.292 123.507 121.300 -0.142 0.000 2.332 16 W HA -0.122 4.538 4.660 0.001 0.000 0.321 16 W C 2.853 179.348 176.519 -0.040 0.000 1.219 16 W CA 1.130 58.384 57.345 -0.152 0.000 1.277 16 W CB -0.680 28.668 29.460 -0.188 0.000 1.161 16 W HN 0.439 nan 8.180 nan 0.000 0.476 17 A N 0.657 123.607 122.820 0.217 0.000 1.927 17 A HA -0.264 4.055 4.320 -0.001 0.000 0.220 17 A C 2.005 179.669 177.584 0.132 0.000 1.185 17 A CA 3.021 55.163 52.037 0.176 0.000 0.639 17 A CB -1.444 17.620 19.000 0.107 0.000 0.820 17 A HN 0.303 nan 8.150 nan 0.000 0.451 18 A N -0.287 122.565 122.820 0.053 0.000 1.873 18 A HA -0.033 4.287 4.320 -0.001 0.000 0.215 18 A C 2.026 179.620 177.584 0.017 0.000 1.186 18 A CA 1.585 53.626 52.037 0.007 0.000 0.616 18 A CB -0.497 18.486 19.000 -0.029 0.000 0.823 18 A HN 0.420 nan 8.150 nan 0.000 0.442 19 I N -1.372 119.220 120.570 0.037 0.000 2.208 19 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 19 I C 2.408 178.611 176.117 0.144 0.000 1.097 19 I CA 1.557 62.902 61.300 0.075 0.000 1.363 19 I CB -1.559 36.489 38.000 0.081 0.000 1.051 19 I HN 0.531 nan 8.210 nan 0.000 0.413 20 Y N 1.941 122.278 120.300 0.063 0.000 2.181 20 Y HA -0.291 4.258 4.550 -0.000 0.000 0.288 20 Y C 2.774 178.670 175.900 -0.008 0.000 1.146 20 Y CA 2.091 60.226 58.100 0.058 0.000 1.164 20 Y CB -0.486 38.012 38.460 0.063 0.000 0.982 20 Y HN 0.175 nan 8.280 nan 0.000 0.515 21 Q N 0.278 119.971 119.800 -0.178 0.000 2.167 21 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 21 Q C 1.743 177.471 176.000 -0.453 0.000 0.970 21 Q CA 1.943 57.510 55.803 -0.394 0.000 0.855 21 Q CB -0.471 28.075 28.738 -0.320 0.000 0.911 21 Q HN 0.539 nan 8.270 nan 0.000 0.438 22 D N -0.864 119.408 120.400 -0.214 0.000 2.178 22 D HA -0.092 4.547 4.640 -0.001 0.000 0.202 22 D C 1.550 177.824 176.300 -0.043 0.000 0.974 22 D CA 0.973 54.925 54.000 -0.079 0.000 0.841 22 D CB 0.006 40.814 40.800 0.013 0.000 0.953 22 D HN 0.359 nan 8.370 nan 0.000 0.478 23 I N 0.004 120.528 120.570 -0.078 0.000 2.179 23 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 23 I C 2.424 178.488 176.117 -0.088 0.000 1.088 23 I CA 0.956 62.233 61.300 -0.038 0.000 1.357 23 I CB -0.196 37.807 38.000 0.004 0.000 1.051 23 I HN -0.027 nan 8.210 nan 0.000 0.409 24 R N -0.485 119.862 120.500 -0.254 0.000 2.152 24 R HA -0.154 4.186 4.340 -0.001 0.000 0.232 24 R C 2.134 178.427 176.300 -0.012 0.000 1.117 24 R CA 1.179 57.162 56.100 -0.196 0.000 0.981 24 R CB -0.393 29.700 30.300 -0.345 0.000 0.870 24 R HN 0.575 nan 8.270 nan 0.000 0.451 25 H N -0.337 118.684 119.070 -0.082 0.000 2.343 25 H HA -0.018 4.537 4.556 -0.001 0.000 0.303 25 H C 1.609 176.912 175.328 -0.041 0.000 1.068 25 H CA 0.779 56.795 56.048 -0.052 0.000 1.359 25 H CB 0.316 30.052 29.762 -0.044 0.000 1.402 25 H HN 0.223 nan 8.280 nan 0.000 0.515 26 E N 0.899 121.163 120.200 0.107 0.000 2.358 26 E HA 0.071 4.420 4.350 -0.001 0.000 0.195 26 E C 0.623 177.239 176.600 0.027 0.000 1.010 26 E CA -0.014 56.414 56.400 0.047 0.000 0.856 26 E CB 0.260 29.989 29.700 0.049 0.000 0.795 26 E HN 0.327 nan 8.360 nan 0.000 0.504 27 A N 2.070 124.914 122.820 0.041 0.000 2.608 27 A HA -0.020 4.299 4.320 -0.001 0.000 0.239 27 A C 0.704 178.294 177.584 0.010 0.000 1.018 27 A CA 0.418 52.489 52.037 0.057 0.000 0.766 27 A CB -0.093 18.951 19.000 0.073 0.000 0.928 27 A HN 0.246 nan 8.150 nan 0.000 0.512 28 S N 1.452 117.150 115.700 -0.003 0.000 2.596 28 S HA 0.419 4.888 4.470 -0.001 0.000 0.260 28 S C -0.330 174.112 174.600 -0.263 0.000 1.336 28 S CA 0.124 58.207 58.200 -0.196 0.000 0.993 28 S CB 1.053 64.118 63.200 -0.226 0.000 0.923 28 S HN 0.808 nan 8.310 nan 0.000 0.567 29 D N -0.043 119.993 120.400 -0.607 0.000 2.686 29 D HA 0.581 5.220 4.640 -0.001 0.000 0.249 29 D C -1.694 174.128 176.300 -0.796 0.000 1.260 29 D CA -0.408 53.318 54.000 -0.456 0.000 0.910 29 D CB 0.638 41.308 40.800 -0.218 0.000 1.323 29 D HN 0.390 nan 8.370 nan 0.000 0.561 30 F N 2.339 121.999 119.950 -0.483 0.000 2.603 30 F HA 0.569 5.095 4.527 -0.002 0.000 0.317 30 F C -1.857 173.931 175.800 -0.020 0.000 1.066 30 F CA -2.054 55.713 58.000 -0.389 0.000 0.941 30 F CB 1.498 40.076 39.000 -0.703 0.000 1.291 30 F HN 0.119 nan 8.300 nan 0.000 0.472 31 P HA 0.123 nan 4.420 nan 0.000 0.269 31 P C -0.715 176.764 177.300 0.299 0.000 1.209 31 P CA -0.036 63.199 63.100 0.226 0.000 0.776 31 P CB 0.395 32.193 31.700 0.162 0.000 0.876 32 C N 2.916 122.352 119.300 0.226 0.000 3.114 32 C HA 0.262 4.721 4.460 -0.001 0.000 0.215 32 C C 1.983 177.026 174.990 0.088 0.000 1.759 32 C CA -0.298 58.833 59.018 0.188 0.000 1.455 32 C CB -1.404 26.443 27.740 0.179 0.000 2.528 32 C HN 0.760 nan 8.230 nan 0.000 0.511 33 R N 0.745 121.291 120.500 0.077 0.000 2.070 33 R HA -0.104 4.235 4.340 -0.001 0.000 0.233 33 R C 1.769 178.052 176.300 -0.027 0.000 1.137 33 R CA 1.987 58.104 56.100 0.028 0.000 0.945 33 R CB -0.097 30.225 30.300 0.036 0.000 0.845 33 R HN 0.443 nan 8.270 nan 0.000 0.430 34 V N 1.203 121.102 119.914 -0.026 0.000 2.261 34 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 34 V C 2.554 178.442 176.094 -0.344 0.000 1.047 34 V CA 1.958 64.192 62.300 -0.109 0.000 1.015 34 V CB -0.955 30.864 31.823 -0.007 0.000 0.642 34 V HN 0.572 nan 8.190 nan 0.000 0.446 35 A N -0.273 122.338 122.820 -0.350 0.000 1.948 35 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 35 A C 2.119 179.484 177.584 -0.366 0.000 1.177 35 A CA 1.766 53.449 52.037 -0.590 0.000 0.636 35 A CB -0.387 18.566 19.000 -0.079 0.000 0.815 35 A HN 0.484 nan 8.150 nan 0.000 0.449 36 K N -0.276 120.018 120.400 -0.176 0.000 2.487 36 K HA 0.204 4.523 4.320 -0.001 0.000 0.192 36 K C 0.038 176.576 176.600 -0.104 0.000 1.027 36 K CA -0.064 56.162 56.287 -0.101 0.000 1.054 36 K CB -0.302 32.177 32.500 -0.035 0.000 0.824 36 K HN 0.478 nan 8.250 nan 0.000 0.510 37 L N 2.100 123.233 121.223 -0.150 0.000 2.453 37 L HA 0.015 4.355 4.340 -0.001 0.000 0.272 37 L C -1.233 175.580 176.870 -0.095 0.000 1.182 37 L CA -1.294 53.481 54.840 -0.108 0.000 0.858 37 L CB 0.151 42.138 42.059 -0.119 0.000 1.120 37 L HN -0.151 nan 8.230 nan 0.000 0.474 38 P HA -0.233 nan 4.420 nan 0.000 0.217 38 P C 1.151 178.430 177.300 -0.035 0.000 1.151 38 P CA 1.437 64.515 63.100 -0.036 0.000 0.849 38 P CB 0.061 31.748 31.700 -0.021 0.000 0.787 39 K N -0.771 119.606 120.400 -0.039 0.000 2.362 39 K HA -0.069 4.250 4.320 -0.001 0.000 0.200 39 K C 1.116 177.702 176.600 -0.023 0.000 1.046 39 K CA 1.576 57.849 56.287 -0.022 0.000 0.952 39 K CB -0.719 31.771 32.500 -0.015 0.000 0.753 39 K HN 0.204 nan 8.250 nan 0.000 0.466 40 N N 0.726 119.380 118.700 -0.078 0.000 2.236 40 N HA 0.028 4.767 4.740 -0.001 0.000 0.196 40 N C 1.101 176.592 175.510 -0.032 0.000 1.114 40 N CA -0.229 52.772 53.050 -0.083 0.000 0.859 40 N CB 0.362 38.605 38.487 -0.407 0.000 0.982 40 N HN 0.210 nan 8.380 nan 0.000 0.493 41 K N 1.498 121.879 120.400 -0.032 0.000 2.113 41 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 41 K C 0.863 177.475 176.600 0.019 0.000 1.047 41 K CA 1.314 57.596 56.287 -0.009 0.000 0.928 41 K CB 0.086 32.581 32.500 -0.008 0.000 0.716 41 K HN 0.185 nan 8.250 nan 0.000 0.446 42 N N 0.583 119.302 118.700 0.032 0.000 2.461 42 N HA -0.033 4.706 4.740 -0.001 0.000 0.188 42 N C 0.705 176.254 175.510 0.064 0.000 1.134 42 N CA 0.536 53.609 53.050 0.038 0.000 0.878 42 N CB 0.232 38.743 38.487 0.040 0.000 0.972 42 N HN 0.280 nan 8.380 nan 0.000 0.456 43 R N 0.099 120.665 120.500 0.111 0.000 2.362 43 R HA 0.191 4.530 4.340 -0.001 0.000 0.227 43 R C -0.363 176.024 176.300 0.145 0.000 0.905 43 R CA -0.091 56.107 56.100 0.162 0.000 1.067 43 R CB 0.282 30.749 30.300 0.279 0.000 1.078 43 R HN 0.069 nan 8.270 nan 0.000 0.516 44 N N 1.046 119.805 118.700 0.099 0.000 2.392 44 N HA 0.122 4.861 4.740 -0.001 0.000 0.283 44 N C 0.190 175.670 175.510 -0.051 0.000 1.003 44 N CA -0.209 52.877 53.050 0.060 0.000 0.892 44 N CB 2.172 40.711 38.487 0.086 0.000 1.193 44 N HN 0.023 nan 8.380 nan 0.000 0.487 45 R N 1.869 122.275 120.500 -0.156 0.000 2.075 45 R HA 0.024 4.363 4.340 -0.001 0.000 0.226 45 R C -0.400 175.578 176.300 -0.536 0.000 1.114 45 R CA 1.302 57.146 56.100 -0.428 0.000 0.972 45 R CB 0.230 30.142 30.300 -0.647 0.000 0.869 45 R HN 0.479 nan 8.270 nan 0.000 0.437 46 Y N -0.598 119.712 120.300 0.017 0.000 2.361 46 Y HA 0.376 4.924 4.550 -0.003 0.000 0.337 46 Y C 0.574 176.486 175.900 0.019 0.000 0.965 46 Y CA -1.134 56.976 58.100 0.015 0.000 1.091 46 Y CB 1.736 40.202 38.460 0.009 0.000 1.182 46 Y HN -0.183 nan 8.280 nan 0.000 0.450 47 R N 0.779 121.382 120.500 0.172 0.000 2.120 47 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 47 R C 0.750 177.105 176.300 0.092 0.000 1.123 47 R CA 1.718 57.879 56.100 0.102 0.000 0.975 47 R CB 0.053 30.399 30.300 0.078 0.000 0.866 47 R HN 0.761 nan 8.270 nan 0.000 0.446 48 D N -0.395 120.065 120.400 0.101 0.000 2.325 48 D HA -0.009 4.631 4.640 -0.001 0.000 0.225 48 D C -0.300 176.037 176.300 0.062 0.000 1.096 48 D CA 0.172 54.212 54.000 0.067 0.000 0.844 48 D CB 0.445 41.272 40.800 0.044 0.000 0.925 48 D HN -0.090 nan 8.370 nan 0.000 0.513 49 V N 0.893 120.861 119.914 0.090 0.000 2.398 49 V HA 0.339 4.458 4.120 -0.001 0.000 0.282 49 V C -0.478 175.648 176.094 0.053 0.000 1.014 49 V CA -0.550 61.790 62.300 0.066 0.000 0.838 49 V CB 1.354 33.251 31.823 0.123 0.000 1.018 49 V HN 0.067 nan 8.190 nan 0.000 0.432 50 S N 5.928 121.625 115.700 -0.005 0.000 2.570 50 S HA 0.706 5.175 4.470 -0.001 0.000 0.286 50 S C -2.975 171.561 174.600 -0.107 0.000 1.099 50 S CA -1.242 56.963 58.200 0.009 0.000 0.913 50 S CB 2.916 66.144 63.200 0.045 0.000 1.085 50 S HN 0.558 nan 8.310 nan 0.000 0.480 51 P HA 0.381 nan 4.420 nan 0.000 0.286 51 P C -0.954 176.314 177.300 -0.054 0.000 1.269 51 P CA -0.455 62.572 63.100 -0.122 0.000 0.787 51 P CB 0.202 31.891 31.700 -0.019 0.000 0.920 52 F N 1.809 121.751 119.950 -0.014 0.000 2.595 52 F HA -0.032 4.495 4.527 0.000 0.000 0.359 52 F C 1.961 177.697 175.800 -0.108 0.000 1.147 52 F CA 0.521 58.489 58.000 -0.055 0.000 1.341 52 F CB -0.421 38.456 39.000 -0.205 0.000 1.104 52 F HN 0.337 nan 8.300 nan 0.000 0.603 53 D N 0.458 120.975 120.400 0.194 0.000 2.123 53 D HA -0.232 4.407 4.640 -0.001 0.000 0.196 53 D C 2.041 178.375 176.300 0.057 0.000 0.992 53 D CA 2.245 56.315 54.000 0.118 0.000 0.833 53 D CB -0.500 40.376 40.800 0.127 0.000 0.954 53 D HN 0.806 nan 8.370 nan 0.000 0.455 54 H N 0.103 119.197 119.070 0.041 0.000 2.456 54 H HA 0.017 4.573 4.556 -0.001 0.000 0.296 54 H C 1.486 176.827 175.328 0.021 0.000 1.079 54 H CA 1.806 57.830 56.048 -0.040 0.000 1.322 54 H CB -0.201 29.418 29.762 -0.238 0.000 1.388 54 H HN 0.077 nan 8.280 nan 0.000 0.538 55 S N 0.128 115.608 115.700 -0.367 0.000 2.603 55 S HA 0.136 4.606 4.470 -0.001 0.000 0.232 55 S C 0.751 175.344 174.600 -0.011 0.000 1.016 55 S CA -0.734 57.419 58.200 -0.078 0.000 0.976 55 S CB 0.013 63.200 63.200 -0.021 0.000 0.921 55 S HN 0.625 nan 8.310 nan 0.000 0.516 56 R N 1.349 121.837 120.500 -0.021 0.000 2.643 56 R HA 0.298 4.637 4.340 -0.001 0.000 0.270 56 R C -0.312 175.982 176.300 -0.009 0.000 1.061 56 R CA -0.491 55.605 56.100 -0.006 0.000 1.107 56 R CB 0.132 30.459 30.300 0.045 0.000 0.999 56 R HN 0.119 nan 8.270 nan 0.000 0.460 57 I N 2.849 123.387 120.570 -0.054 0.000 2.416 57 I HA 0.099 4.268 4.170 -0.001 0.000 0.288 57 I C 0.421 176.503 176.117 -0.059 0.000 1.051 57 I CA -0.144 61.121 61.300 -0.058 0.000 1.375 57 I CB 0.948 38.883 38.000 -0.109 0.000 1.407 57 I HN 0.650 nan 8.210 nan 0.000 0.516 58 K N 7.045 127.448 120.400 0.005 0.000 2.213 58 K HA 0.505 4.825 4.320 -0.001 0.000 0.270 58 K C -0.612 176.031 176.600 0.072 0.000 1.002 58 K CA -0.771 55.538 56.287 0.037 0.000 0.868 58 K CB 1.822 34.367 32.500 0.076 0.000 1.093 58 K HN 0.427 nan 8.250 nan 0.000 0.454 59 L N 3.725 124.959 121.223 0.019 0.000 2.410 59 L HA 0.104 4.443 4.340 -0.001 0.000 0.273 59 L C 0.795 177.765 176.870 0.166 0.000 1.152 59 L CA -0.197 54.652 54.840 0.015 0.000 0.855 59 L CB 0.115 42.139 42.059 -0.058 0.000 1.129 59 L HN 0.619 nan 8.230 nan 0.000 0.463 60 H N 3.055 122.135 119.070 0.017 0.000 3.792 60 H HA 0.035 4.591 4.556 -0.000 0.000 0.216 60 H C -0.184 175.162 175.328 0.030 0.000 1.525 60 H CA -0.426 55.641 56.048 0.031 0.000 1.309 60 H CB -0.137 29.657 29.762 0.054 0.000 1.540 60 H HN 0.536 nan 8.280 nan 0.000 0.711 61 Q N -0.588 119.288 119.800 0.127 0.000 2.397 61 Q HA 0.251 4.590 4.340 -0.001 0.000 0.275 61 Q C -0.072 175.959 176.000 0.053 0.000 1.090 61 Q CA -0.987 54.863 55.803 0.078 0.000 0.809 61 Q CB 1.722 30.495 28.738 0.057 0.000 1.362 61 Q HN 0.052 nan 8.270 nan 0.000 0.431 62 E N 1.331 121.557 120.200 0.043 0.000 2.190 62 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 62 E C 0.469 177.086 176.600 0.028 0.000 0.978 62 E CA 0.618 57.037 56.400 0.033 0.000 0.839 62 E CB 0.196 29.913 29.700 0.028 0.000 0.787 62 E HN 0.671 nan 8.360 nan 0.000 0.473 63 D N 1.238 121.656 120.400 0.030 0.000 2.095 63 D HA -0.103 4.536 4.640 -0.001 0.000 0.192 63 D C 0.722 177.035 176.300 0.021 0.000 0.990 63 D CA 1.182 55.198 54.000 0.028 0.000 0.836 63 D CB 0.060 40.881 40.800 0.035 0.000 0.979 63 D HN 0.021 nan 8.370 nan 0.000 0.447 64 N N 0.249 118.955 118.700 0.011 0.000 2.500 64 N HA 0.014 4.753 4.740 -0.001 0.000 0.291 64 N C -1.110 174.388 175.510 -0.019 0.000 1.092 64 N CA -0.310 52.742 53.050 0.003 0.000 0.890 64 N CB 1.690 40.172 38.487 -0.007 0.000 1.466 64 N HN -0.145 nan 8.380 nan 0.000 0.507 65 D N 1.866 122.279 120.400 0.021 0.000 2.339 65 D HA -0.034 4.605 4.640 -0.001 0.000 0.217 65 D C 0.043 176.345 176.300 0.003 0.000 1.050 65 D CA 0.044 54.053 54.000 0.014 0.000 0.856 65 D CB -0.358 40.471 40.800 0.049 0.000 0.922 65 D HN 0.389 nan 8.370 nan 0.000 0.518 66 Y N 1.077 121.316 120.300 -0.102 0.000 2.319 66 Y HA 0.457 5.006 4.550 -0.001 0.000 0.328 66 Y C -0.467 175.351 175.900 -0.137 0.000 1.133 66 Y CA -0.810 57.232 58.100 -0.096 0.000 1.265 66 Y CB 0.534 38.953 38.460 -0.069 0.000 1.218 66 Y HN 0.017 nan 8.280 nan 0.000 0.508 67 I N 6.117 126.014 120.570 -1.121 0.000 2.722 67 I HA 0.246 4.416 4.170 -0.001 0.000 0.292 67 I C -1.403 174.104 176.117 -1.018 0.000 1.267 67 I CA -0.837 59.960 61.300 -0.838 0.000 1.036 67 I CB 1.592 39.360 38.000 -0.387 0.000 1.281 67 I HN 0.646 nan 8.210 nan 0.000 0.423 68 N N 6.407 124.716 118.700 -0.652 0.000 2.549 68 N HA 0.465 5.204 4.740 -0.001 0.000 0.267 68 N C -1.163 174.224 175.510 -0.205 0.000 1.182 68 N CA 0.291 53.156 53.050 -0.307 0.000 1.019 68 N CB 0.267 38.718 38.487 -0.061 0.000 1.380 68 N HN 0.670 nan 8.380 nan 0.000 0.505 69 A N 1.633 124.327 122.820 -0.211 0.000 2.547 69 A HA 0.643 4.962 4.320 -0.001 0.000 0.297 69 A C -0.983 176.542 177.584 -0.098 0.000 1.056 69 A CA -0.661 51.291 52.037 -0.141 0.000 0.688 69 A CB 1.181 20.074 19.000 -0.178 0.000 1.282 69 A HN 0.353 nan 8.150 nan 0.000 0.400 70 S N 0.826 116.494 115.700 -0.053 0.000 2.521 70 S HA 0.589 5.058 4.470 -0.001 0.000 0.295 70 S C -0.824 173.788 174.600 0.020 0.000 1.098 70 S CA -0.536 57.657 58.200 -0.012 0.000 0.999 70 S CB 1.547 64.749 63.200 0.003 0.000 1.034 70 S HN 1.134 nan 8.310 nan 0.000 0.483 71 L N 3.380 124.626 121.223 0.038 0.000 2.278 71 L HA 0.551 4.890 4.340 -0.001 0.000 0.287 71 L C -1.338 175.537 176.870 0.009 0.000 1.072 71 L CA -0.032 54.823 54.840 0.024 0.000 0.819 71 L CB -0.173 41.902 42.059 0.026 0.000 1.176 71 L HN 0.549 nan 8.230 nan 0.000 0.435 72 I N 5.866 126.388 120.570 -0.079 0.000 2.347 72 I HA 0.318 4.487 4.170 -0.001 0.000 0.283 72 I C -0.016 175.833 176.117 -0.447 0.000 1.058 72 I CA -0.063 61.037 61.300 -0.333 0.000 1.202 72 I CB 0.807 38.791 38.000 -0.026 0.000 1.386 72 I HN 0.534 nan 8.210 nan 0.000 0.475 73 K N 7.152 127.036 120.400 -0.860 0.000 2.268 73 K HA 0.441 4.761 4.320 -0.001 0.000 0.276 73 K C -0.843 175.509 176.600 -0.413 0.000 1.080 73 K CA -0.577 55.430 56.287 -0.466 0.000 0.910 73 K CB 0.568 32.913 32.500 -0.259 0.000 1.163 73 K HN 0.350 nan 8.250 nan 0.000 0.465 74 M N 4.381 123.870 119.600 -0.186 0.000 2.077 74 M HA 0.111 4.591 4.480 -0.001 0.000 0.348 74 M C 0.769 177.061 176.300 -0.014 0.000 1.252 74 M CA -0.143 55.131 55.300 -0.043 0.000 1.096 74 M CB 1.028 33.655 32.600 0.045 0.000 1.568 74 M HN 0.608 nan 8.290 nan 0.000 0.456 75 E N 1.937 122.155 120.200 0.030 0.000 2.038 75 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 75 E C 1.443 178.056 176.600 0.022 0.000 1.000 75 E CA 1.497 57.916 56.400 0.031 0.000 0.803 75 E CB 0.065 29.801 29.700 0.061 0.000 0.750 75 E HN 0.719 nan 8.360 nan 0.000 0.448 76 E N 0.393 120.614 120.200 0.034 0.000 2.047 76 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 76 E C 1.881 178.490 176.600 0.015 0.000 0.987 76 E CA 0.940 57.356 56.400 0.026 0.000 0.799 76 E CB -0.040 29.681 29.700 0.035 0.000 0.752 76 E HN 0.167 nan 8.360 nan 0.000 0.449 77 A N 0.302 123.133 122.820 0.017 0.000 2.172 77 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 77 A C 0.689 178.261 177.584 -0.020 0.000 1.154 77 A CA 0.686 52.727 52.037 0.007 0.000 0.701 77 A CB -0.013 19.003 19.000 0.026 0.000 0.789 77 A HN 0.368 nan 8.150 nan 0.000 0.465 78 Q N -1.761 118.022 119.800 -0.028 0.000 2.475 78 Q HA -0.208 4.132 4.340 -0.001 0.000 0.280 78 Q C 0.006 175.946 176.000 -0.099 0.000 1.234 78 Q CA 1.581 57.353 55.803 -0.052 0.000 0.873 78 Q CB -1.576 27.138 28.738 -0.040 0.000 1.256 78 Q HN 0.883 nan 8.270 nan 0.000 0.475 79 R N -0.450 119.967 120.500 -0.138 0.000 2.574 79 R HA 0.550 4.889 4.340 -0.001 0.000 0.288 79 R C -1.076 174.981 176.300 -0.405 0.000 1.004 79 R CA -0.266 55.663 56.100 -0.286 0.000 0.895 79 R CB 1.529 31.622 30.300 -0.345 0.000 1.191 79 R HN 0.000 nan 8.270 nan 0.000 0.444 80 S N 2.717 118.145 115.700 -0.453 0.000 2.472 80 S HA 0.568 5.038 4.470 -0.001 0.000 0.303 80 S C -1.554 172.759 174.600 -0.479 0.000 1.099 80 S CA -0.408 57.570 58.200 -0.369 0.000 1.077 80 S CB 0.816 63.896 63.200 -0.201 0.000 1.031 80 S HN 0.415 nan 8.310 nan 0.000 0.487 81 Y N 0.842 121.101 120.300 -0.069 0.000 2.536 81 Y HA 0.598 5.147 4.550 -0.002 0.000 0.347 81 Y C -0.141 175.735 175.900 -0.041 0.000 1.000 81 Y CA -1.016 57.069 58.100 -0.025 0.000 1.051 81 Y CB 1.044 39.515 38.460 0.019 0.000 1.259 81 Y HN 0.429 nan 8.280 nan 0.000 0.468 82 I N 3.689 124.339 120.570 0.132 0.000 2.355 82 I HA 0.268 4.438 4.170 -0.001 0.000 0.288 82 I C -1.307 174.840 176.117 0.051 0.000 0.999 82 I CA -0.630 60.695 61.300 0.041 0.000 1.163 82 I CB 1.060 39.038 38.000 -0.037 0.000 1.316 82 I HN 0.322 nan 8.210 nan 0.000 0.454 83 L N 6.160 127.408 121.223 0.041 0.000 2.309 83 L HA 0.625 4.964 4.340 -0.001 0.000 0.282 83 L C 0.161 177.034 176.870 0.005 0.000 1.036 83 L CA 0.176 55.037 54.840 0.034 0.000 0.806 83 L CB 1.761 43.839 42.059 0.032 0.000 1.220 83 L HN 0.508 nan 8.230 nan 0.000 0.429 84 T N 1.323 115.891 114.554 0.024 0.000 2.816 84 T HA 0.450 4.799 4.350 -0.001 0.000 0.299 84 T C -1.239 173.476 174.700 0.024 0.000 1.230 84 T CA -0.686 61.412 62.100 -0.004 0.000 1.007 84 T CB 1.360 70.206 68.868 -0.036 0.000 1.289 84 T HN 0.648 nan 8.240 nan 0.000 0.508 85 Q N 0.990 120.777 119.800 -0.022 0.000 2.317 85 Q HA 0.607 4.946 4.340 -0.001 0.000 0.229 85 Q C 0.550 176.455 176.000 -0.157 0.000 0.984 85 Q CA -0.895 54.893 55.803 -0.025 0.000 0.911 85 Q CB 0.331 29.044 28.738 -0.041 0.000 1.217 85 Q HN 0.767 nan 8.270 nan 0.000 0.501 86 G N 1.969 110.694 108.800 -0.124 0.000 2.313 86 G HA2 0.271 4.230 3.960 -0.001 0.000 0.250 86 G HA3 0.271 4.230 3.960 -0.001 0.000 0.250 86 G C -2.347 172.338 174.900 -0.359 0.000 1.281 86 G CA -0.924 43.986 45.100 -0.318 0.000 0.917 86 G HN 0.456 nan 8.290 nan 0.000 0.501 87 P HA 0.017 nan 4.420 nan 0.000 0.264 87 P C 0.166 177.340 177.300 -0.210 0.000 1.179 87 P CA 0.189 63.037 63.100 -0.420 0.000 0.763 87 P CB 0.619 31.908 31.700 -0.685 0.000 0.806 88 L N 5.591 126.731 121.223 -0.139 0.000 2.431 88 L HA 0.313 4.653 4.340 -0.001 0.000 0.260 88 L C -1.175 175.662 176.870 -0.055 0.000 1.098 88 L CA -2.037 52.751 54.840 -0.087 0.000 0.800 88 L CB 0.584 42.602 42.059 -0.068 0.000 1.210 88 L HN 0.272 nan 8.230 nan 0.000 0.465 89 P HA -0.159 nan 4.420 nan 0.000 0.216 89 P C 0.581 177.874 177.300 -0.011 0.000 1.150 89 P CA 1.276 64.369 63.100 -0.011 0.000 0.843 89 P CB -0.010 31.683 31.700 -0.013 0.000 0.787 90 N N -1.780 116.905 118.700 -0.026 0.000 2.336 90 N HA -0.009 4.730 4.740 -0.001 0.000 0.189 90 N C 0.696 176.115 175.510 -0.151 0.000 1.113 90 N CA 1.027 54.050 53.050 -0.045 0.000 0.858 90 N CB -0.785 37.704 38.487 0.003 0.000 0.970 90 N HN 0.194 nan 8.380 nan 0.000 0.471 91 T N -3.965 110.512 114.554 -0.129 0.000 3.132 91 T HA 0.231 4.580 4.350 -0.001 0.000 0.274 91 T C 1.497 176.089 174.700 -0.180 0.000 1.011 91 T CA -0.330 61.659 62.100 -0.184 0.000 0.899 91 T CB -0.864 68.020 68.868 0.027 0.000 1.089 91 T HN 0.111 nan 8.240 nan 0.000 0.543 92 C N 1.459 120.685 119.300 -0.123 0.000 2.425 92 C HA 0.171 4.630 4.460 -0.001 0.000 0.277 92 C C 3.041 177.873 174.990 -0.262 0.000 1.280 92 C CA 0.860 59.832 59.018 -0.077 0.000 1.744 92 C CB -1.325 26.561 27.740 0.243 0.000 1.989 92 C HN 0.771 nan 8.230 nan 0.000 0.491 93 G N -0.457 108.206 108.800 -0.228 0.000 2.402 93 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.216 93 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.216 93 G C 1.130 175.964 174.900 -0.110 0.000 1.162 93 G CA 0.752 45.712 45.100 -0.232 0.000 0.777 93 G HN 0.726 nan 8.290 nan 0.000 0.539 94 H N -1.152 117.886 119.070 -0.054 0.000 2.353 94 H HA -0.046 4.509 4.556 -0.000 0.000 0.300 94 H C 2.218 177.452 175.328 -0.156 0.000 1.090 94 H CA 1.060 57.059 56.048 -0.081 0.000 1.327 94 H CB -0.149 29.567 29.762 -0.077 0.000 1.383 94 H HN 0.359 nan 8.280 nan 0.000 0.508 95 F N 0.448 120.252 119.950 -0.244 0.000 2.069 95 F HA -0.262 4.267 4.527 0.004 0.000 0.298 95 F C 1.642 177.145 175.800 -0.496 0.000 1.113 95 F CA 1.511 59.226 58.000 -0.475 0.000 1.214 95 F CB -0.412 38.141 39.000 -0.745 0.000 0.978 95 F HN 0.121 nan 8.300 nan 0.000 0.474 96 W N 0.820 122.038 121.300 -0.137 0.000 2.436 96 W HA -0.071 4.584 4.660 -0.008 0.000 0.284 96 W C 2.559 179.016 176.519 -0.103 0.000 1.225 96 W CA 1.019 58.273 57.345 -0.152 0.000 1.271 96 W CB -0.500 28.816 29.460 -0.241 0.000 1.114 96 W HN 0.167 nan 8.180 nan 0.000 0.559 97 E N 0.918 121.167 120.200 0.081 0.000 2.110 97 E HA -0.306 4.043 4.350 -0.001 0.000 0.193 97 E C 2.098 178.705 176.600 0.012 0.000 0.988 97 E CA 1.707 58.153 56.400 0.077 0.000 0.804 97 E CB -0.376 29.350 29.700 0.043 0.000 0.745 97 E HN 0.342 nan 8.360 nan 0.000 0.458 98 M N 0.423 119.940 119.600 -0.139 0.000 2.086 98 M HA -0.147 4.332 4.480 -0.001 0.000 0.261 98 M C 2.094 178.271 176.300 -0.205 0.000 1.067 98 M CA 1.484 56.645 55.300 -0.231 0.000 1.116 98 M CB -0.008 32.382 32.600 -0.351 0.000 1.348 98 M HN 0.093 nan 8.290 nan 0.000 0.407 99 V N 0.339 120.106 119.914 -0.245 0.000 2.287 99 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 99 V C 2.174 178.292 176.094 0.040 0.000 1.053 99 V CA 2.356 64.586 62.300 -0.116 0.000 1.027 99 V CB -1.203 30.634 31.823 0.022 0.000 0.646 99 V HN 0.780 nan 8.190 nan 0.000 0.447 100 W N 1.283 122.579 121.300 -0.008 0.000 2.352 100 W HA -0.174 4.483 4.660 -0.004 0.000 0.322 100 W C 2.436 178.925 176.519 -0.051 0.000 1.208 100 W CA 2.113 59.461 57.345 0.005 0.000 1.286 100 W CB -0.426 29.049 29.460 0.024 0.000 1.167 100 W HN 0.341 nan 8.180 nan 0.000 0.469 101 E N -0.185 120.059 120.200 0.074 0.000 2.130 101 E HA -0.282 4.067 4.350 -0.001 0.000 0.196 101 E C 1.929 178.423 176.600 -0.176 0.000 0.998 101 E CA 1.390 57.710 56.400 -0.133 0.000 0.806 101 E CB -0.373 29.030 29.700 -0.495 0.000 0.738 101 E HN 0.307 nan 8.360 nan 0.000 0.459 102 Q N 0.161 119.864 119.800 -0.161 0.000 2.444 102 Q HA 0.018 4.357 4.340 -0.001 0.000 0.206 102 Q C 0.041 175.970 176.000 -0.118 0.000 0.948 102 Q CA 0.267 56.000 55.803 -0.116 0.000 0.946 102 Q CB 0.313 28.982 28.738 -0.115 0.000 1.027 102 Q HN 0.255 nan 8.270 nan 0.000 0.513 103 K N 0.300 120.589 120.400 -0.186 0.000 3.069 103 K HA -0.123 4.196 4.320 -0.001 0.000 0.267 103 K C -0.329 176.210 176.600 -0.101 0.000 1.082 103 K CA 0.351 56.520 56.287 -0.197 0.000 0.782 103 K CB -1.943 30.462 32.500 -0.158 0.000 1.230 103 K HN 0.086 nan 8.250 nan 0.000 0.488 104 S N 0.159 115.808 115.700 -0.085 0.000 2.576 104 S HA 0.145 4.614 4.470 -0.001 0.000 0.272 104 S C 1.311 175.870 174.600 -0.069 0.000 1.352 104 S CA -0.199 57.971 58.200 -0.051 0.000 1.021 104 S CB 1.494 64.666 63.200 -0.047 0.000 0.887 104 S HN 0.455 nan 8.310 nan 0.000 0.542 105 R N 0.865 121.293 120.500 -0.121 0.000 2.257 105 R HA 0.290 4.630 4.340 -0.001 0.000 0.195 105 R C 0.581 176.838 176.300 -0.072 0.000 0.921 105 R CA 0.790 56.736 56.100 -0.256 0.000 1.069 105 R CB -0.206 29.573 30.300 -0.867 0.000 1.115 105 R HN 0.669 nan 8.270 nan 0.000 0.571 106 G N -0.315 108.491 108.800 0.010 0.000 2.519 106 G HA2 0.589 4.548 3.960 -0.001 0.000 0.307 106 G HA3 0.589 4.548 3.960 -0.001 0.000 0.307 106 G C -1.680 173.307 174.900 0.145 0.000 1.266 106 G CA -0.488 44.690 45.100 0.131 0.000 0.970 106 G HN 0.002 nan 8.290 nan 0.000 0.481 107 V N 1.058 121.092 119.914 0.200 0.000 2.483 107 V HA 0.408 4.527 4.120 -0.001 0.000 0.297 107 V C -0.416 175.712 176.094 0.057 0.000 1.027 107 V CA -0.665 61.744 62.300 0.181 0.000 0.855 107 V CB 1.722 33.770 31.823 0.375 0.000 0.995 107 V HN 0.559 nan 8.190 nan 0.000 0.424 108 V N 6.254 126.154 119.914 -0.023 0.000 2.347 108 V HA 0.465 4.584 4.120 -0.001 0.000 0.280 108 V C -0.013 175.899 176.094 -0.304 0.000 1.021 108 V CA -0.279 61.933 62.300 -0.147 0.000 0.847 108 V CB 1.420 33.001 31.823 -0.404 0.000 0.990 108 V HN 0.906 nan 8.190 nan 0.000 0.444 109 M N 5.892 125.267 119.600 -0.375 0.000 2.149 109 M HA 0.500 4.979 4.480 -0.001 0.000 0.342 109 M C -0.403 175.734 176.300 -0.271 0.000 1.068 109 M CA -0.353 54.587 55.300 -0.600 0.000 0.991 109 M CB 1.094 33.340 32.600 -0.590 0.000 1.596 109 M HN 0.565 nan 8.290 nan 0.000 0.439 110 L N 4.956 125.991 121.223 -0.314 0.000 2.769 110 L HA 0.302 4.641 4.340 -0.001 0.000 0.240 110 L C 0.074 176.900 176.870 -0.074 0.000 1.163 110 L CA -0.356 54.398 54.840 -0.143 0.000 0.962 110 L CB -0.554 41.364 42.059 -0.235 0.000 1.258 110 L HN 0.714 nan 8.230 nan 0.000 0.513 111 N N -0.470 118.221 118.700 -0.014 0.000 2.455 111 N HA 0.408 5.148 4.740 -0.001 0.000 0.278 111 N C -0.875 174.787 175.510 0.252 0.000 1.291 111 N CA -0.850 52.232 53.050 0.053 0.000 0.780 111 N CB 1.704 40.192 38.487 0.001 0.000 1.520 111 N HN -0.067 nan 8.380 nan 0.000 0.486 112 R N 0.097 120.719 120.500 0.202 0.000 2.536 112 R HA 0.352 4.691 4.340 -0.001 0.000 0.279 112 R C 1.269 177.697 176.300 0.212 0.000 1.001 112 R CA -0.829 55.429 56.100 0.265 0.000 1.027 112 R CB 1.530 31.906 30.300 0.127 0.000 1.096 112 R HN 0.333 nan 8.270 nan 0.000 0.502 113 V N 1.498 121.556 119.914 0.240 0.000 2.453 113 V HA -0.202 3.917 4.120 -0.001 0.000 0.252 113 V C 0.728 176.871 176.094 0.083 0.000 1.068 113 V CA 1.670 64.062 62.300 0.153 0.000 1.070 113 V CB -0.343 31.535 31.823 0.092 0.000 0.664 113 V HN 0.604 nan 8.190 nan 0.000 0.461 114 M N -0.147 119.493 119.600 0.067 0.000 2.197 114 M HA 0.472 4.951 4.480 -0.001 0.000 0.301 114 M C -1.151 175.161 176.300 0.019 0.000 0.987 114 M CA -0.069 55.250 55.300 0.032 0.000 0.921 114 M CB 1.764 34.375 32.600 0.018 0.000 1.569 114 M HN 0.169 nan 8.290 nan 0.000 0.431 115 E N 3.526 123.725 120.200 -0.002 0.000 2.308 115 E HA 0.383 4.732 4.350 -0.001 0.000 0.275 115 E C -0.834 175.721 176.600 -0.075 0.000 0.890 115 E CA -0.891 55.484 56.400 -0.042 0.000 0.754 115 E CB 1.700 31.366 29.700 -0.056 0.000 1.207 115 E HN 0.623 nan 8.360 nan 0.000 0.426 116 K N 0.931 121.261 120.400 -0.116 0.000 3.016 116 K HA -0.329 3.990 4.320 -0.001 0.000 0.262 116 K C 0.843 177.424 176.600 -0.032 0.000 1.043 116 K CA 0.789 57.007 56.287 -0.116 0.000 0.761 116 K CB -1.491 30.878 32.500 -0.218 0.000 1.230 116 K HN 1.086 nan 8.250 nan 0.000 0.485 117 G N -1.167 107.624 108.800 -0.016 0.000 2.550 117 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.233 117 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.233 117 G C 0.296 175.198 174.900 0.004 0.000 1.170 117 G CA 0.327 45.429 45.100 0.002 0.000 0.693 117 G HN 0.405 nan 8.290 nan 0.000 0.512 118 S N 0.978 116.681 115.700 0.005 0.000 2.562 118 S HA 0.426 4.895 4.470 -0.001 0.000 0.281 118 S C 0.256 174.865 174.600 0.015 0.000 1.333 118 S CA -0.020 58.189 58.200 0.014 0.000 1.052 118 S CB 1.474 64.690 63.200 0.027 0.000 0.884 118 S HN 1.098 nan 8.310 nan 0.000 0.506 119 L N 4.310 125.541 121.223 0.014 0.000 2.407 119 L HA 0.246 4.585 4.340 -0.001 0.000 0.282 119 L C 0.703 177.586 176.870 0.021 0.000 1.110 119 L CA 0.463 55.311 54.840 0.013 0.000 0.863 119 L CB 0.013 42.072 42.059 -0.000 0.000 1.207 119 L HN 0.420 nan 8.230 nan 0.000 0.454 120 K N 4.220 124.643 120.400 0.040 0.000 2.387 120 K HA 0.230 4.549 4.320 -0.001 0.000 0.198 120 K C -0.345 176.289 176.600 0.056 0.000 1.022 120 K CA 0.154 56.475 56.287 0.056 0.000 1.128 120 K CB -0.454 32.087 32.500 0.069 0.000 0.853 120 K HN 0.608 nan 8.250 nan 0.000 0.523 121 C N -0.148 119.183 119.300 0.051 0.000 3.259 121 C HA 0.561 5.021 4.460 -0.001 0.000 0.431 121 C C -0.712 174.315 174.990 0.063 0.000 0.967 121 C CA -1.021 58.035 59.018 0.064 0.000 1.175 121 C CB 0.404 28.251 27.740 0.178 0.000 1.566 121 C HN 0.476 nan 8.230 nan 0.000 0.615 122 A N 3.469 126.313 122.820 0.040 0.000 2.406 122 A HA 0.506 4.825 4.320 -0.001 0.000 0.243 122 A C 0.274 177.896 177.584 0.065 0.000 1.082 122 A CA 0.157 52.214 52.037 0.034 0.000 0.786 122 A CB 0.216 19.230 19.000 0.023 0.000 1.029 122 A HN 1.111 nan 8.150 nan 0.000 0.495 123 Q N 0.997 120.760 119.800 -0.062 0.000 2.837 123 Q HA 0.245 4.584 4.340 -0.001 0.000 0.235 123 Q C 0.014 175.925 176.000 -0.149 0.000 1.348 123 Q CA 0.169 55.800 55.803 -0.288 0.000 0.990 123 Q CB -0.716 27.816 28.738 -0.344 0.000 1.570 123 Q HN 0.724 nan 8.270 nan 0.000 0.575 124 Y N 0.477 120.781 120.300 0.007 0.000 2.616 124 Y HA 0.185 4.741 4.550 0.010 0.000 0.296 124 Y C -0.342 175.909 175.900 0.586 0.000 1.154 124 Y CA -0.762 57.487 58.100 0.248 0.000 1.325 124 Y CB -0.374 38.082 38.460 -0.008 0.000 1.007 124 Y HN 0.403 nan 8.280 nan 0.000 0.542 125 W N 0.682 121.902 121.300 -0.133 0.000 2.864 125 W HA 0.730 5.375 4.660 -0.025 0.000 0.343 125 W C -3.134 173.312 176.519 -0.122 0.000 1.109 125 W CA -3.339 53.963 57.345 -0.072 0.000 1.192 125 W CB 0.883 30.170 29.460 -0.288 0.000 1.426 125 W HN -0.348 nan 8.180 nan 0.000 0.529 126 P HA 0.033 nan 4.420 nan 0.000 0.271 126 P C -0.202 176.974 177.300 -0.206 0.000 1.220 126 P CA 0.469 63.462 63.100 -0.177 0.000 0.768 126 P CB 1.659 33.311 31.700 -0.081 0.000 0.848 127 Q N 0.884 120.522 119.800 -0.271 0.000 2.331 127 Q HA -0.000 4.339 4.340 -0.001 0.000 0.203 127 Q C 0.163 176.122 176.000 -0.070 0.000 0.944 127 Q CA 1.042 56.739 55.803 -0.178 0.000 0.892 127 Q CB 0.104 28.713 28.738 -0.214 0.000 0.983 127 Q HN 0.316 nan 8.270 nan 0.000 0.482 128 K N 0.237 120.590 120.400 -0.079 0.000 2.358 128 K HA 0.134 4.453 4.320 -0.001 0.000 0.260 128 K C -0.161 176.413 176.600 -0.042 0.000 0.956 128 K CA -0.201 56.055 56.287 -0.052 0.000 0.834 128 K CB 1.503 33.965 32.500 -0.063 0.000 1.102 128 K HN -0.133 nan 8.250 nan 0.000 0.431 129 E N 1.513 121.698 120.200 -0.025 0.000 2.086 129 E HA -0.263 4.087 4.350 -0.001 0.000 0.200 129 E C 1.064 177.642 176.600 -0.035 0.000 1.012 129 E CA 1.881 58.267 56.400 -0.024 0.000 0.812 129 E CB 0.158 29.848 29.700 -0.016 0.000 0.743 129 E HN 0.659 nan 8.360 nan 0.000 0.453 130 E N 0.663 120.841 120.200 -0.038 0.000 2.511 130 E HA -0.090 4.259 4.350 -0.001 0.000 0.196 130 E C -0.016 176.552 176.600 -0.054 0.000 1.066 130 E CA 0.586 56.961 56.400 -0.042 0.000 0.871 130 E CB 0.085 29.763 29.700 -0.037 0.000 0.863 130 E HN 0.029 nan 8.360 nan 0.000 0.520 131 K N 2.739 123.100 120.400 -0.065 0.000 2.606 131 K HA 0.074 4.393 4.320 -0.001 0.000 0.196 131 K C -0.204 176.336 176.600 -0.100 0.000 1.048 131 K CA -0.397 55.841 56.287 -0.082 0.000 1.017 131 K CB 0.909 33.357 32.500 -0.086 0.000 1.413 131 K HN 0.140 nan 8.250 nan 0.000 0.568 132 E N 2.708 122.848 120.200 -0.099 0.000 2.409 132 E HA 0.063 4.412 4.350 -0.001 0.000 0.257 132 E C -0.442 176.055 176.600 -0.173 0.000 1.150 132 E CA 0.104 56.433 56.400 -0.118 0.000 0.942 132 E CB 0.814 30.452 29.700 -0.103 0.000 0.979 132 E HN 0.270 nan 8.360 nan 0.000 0.447 133 M N 1.196 120.659 119.600 -0.228 0.000 2.404 133 M HA 0.382 4.862 4.480 -0.001 0.000 0.338 133 M C -0.807 175.177 176.300 -0.526 0.000 1.150 133 M CA -1.039 54.020 55.300 -0.402 0.000 1.016 133 M CB 1.433 33.740 32.600 -0.489 0.000 1.672 133 M HN 0.383 nan 8.290 nan 0.000 0.448 134 I N 2.676 122.903 120.570 -0.572 0.000 2.436 134 I HA 0.347 4.516 4.170 -0.001 0.000 0.289 134 I C -1.222 174.563 176.117 -0.553 0.000 1.010 134 I CA -0.145 60.891 61.300 -0.440 0.000 1.098 134 I CB 1.204 39.072 38.000 -0.219 0.000 1.266 134 I HN 0.414 nan 8.210 nan 0.000 0.434 135 F N 5.153 125.095 119.950 -0.014 0.000 2.303 135 F HA 0.374 4.898 4.527 -0.005 0.000 0.368 135 F C 1.497 177.295 175.800 -0.004 0.000 1.105 135 F CA -0.442 57.565 58.000 0.012 0.000 1.153 135 F CB 0.502 39.542 39.000 0.067 0.000 1.362 135 F HN 0.544 nan 8.300 nan 0.000 0.511 136 E N 1.199 121.446 120.200 0.078 0.000 2.110 136 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 136 E C 1.710 178.352 176.600 0.070 0.000 0.988 136 E CA 1.497 57.926 56.400 0.048 0.000 0.804 136 E CB 0.053 29.760 29.700 0.012 0.000 0.745 136 E HN 0.681 nan 8.360 nan 0.000 0.458 137 D N -0.129 120.328 120.400 0.095 0.000 2.264 137 D HA -0.128 4.511 4.640 -0.001 0.000 0.208 137 D C 1.591 177.956 176.300 0.108 0.000 0.966 137 D CA 1.615 55.672 54.000 0.095 0.000 0.864 137 D CB -0.315 40.545 40.800 0.099 0.000 0.933 137 D HN 0.211 nan 8.370 nan 0.000 0.499 138 T N -4.012 110.617 114.554 0.126 0.000 3.084 138 T HA 0.154 4.504 4.350 -0.001 0.000 0.270 138 T C 0.511 175.243 174.700 0.055 0.000 1.008 138 T CA -0.324 61.837 62.100 0.101 0.000 0.900 138 T CB -0.719 68.217 68.868 0.115 0.000 1.084 138 T HN 0.202 nan 8.240 nan 0.000 0.538 139 N N 1.050 119.783 118.700 0.056 0.000 2.714 139 N HA -0.121 4.618 4.740 -0.001 0.000 0.252 139 N C -0.994 174.496 175.510 -0.035 0.000 1.014 139 N CA 0.180 53.231 53.050 0.003 0.000 0.735 139 N CB -0.857 37.611 38.487 -0.032 0.000 0.924 139 N HN 0.565 nan 8.380 nan 0.000 0.540 140 L N 0.149 121.405 121.223 0.055 0.000 2.341 140 L HA 0.514 4.853 4.340 -0.001 0.000 0.267 140 L C 0.078 176.998 176.870 0.084 0.000 1.009 140 L CA -0.731 54.126 54.840 0.027 0.000 0.819 140 L CB 2.108 44.219 42.059 0.087 0.000 1.323 140 L HN 0.006 nan 8.230 nan 0.000 0.425 141 K N 1.863 122.257 120.400 -0.010 0.000 2.316 141 K HA 0.709 5.028 4.320 -0.001 0.000 0.251 141 K C -1.843 174.723 176.600 -0.057 0.000 0.934 141 K CA -0.671 55.583 56.287 -0.056 0.000 0.802 141 K CB 2.147 34.599 32.500 -0.080 0.000 1.171 141 K HN 0.379 nan 8.250 nan 0.000 0.426 142 L N 2.409 123.572 121.223 -0.099 0.000 2.409 142 L HA 0.503 4.842 4.340 -0.001 0.000 0.272 142 L C -1.568 175.229 176.870 -0.122 0.000 0.980 142 L CA 0.130 54.886 54.840 -0.141 0.000 0.826 142 L CB 2.300 44.257 42.059 -0.171 0.000 1.268 142 L HN 0.671 nan 8.230 nan 0.000 0.407 143 T N 5.297 119.791 114.554 -0.100 0.000 2.848 143 T HA 0.456 4.805 4.350 -0.001 0.000 0.285 143 T C -0.914 173.761 174.700 -0.042 0.000 0.995 143 T CA -0.375 61.686 62.100 -0.066 0.000 0.970 143 T CB 1.448 70.284 68.868 -0.053 0.000 0.976 143 T HN 0.549 nan 8.240 nan 0.000 0.441 144 L N 4.884 126.095 121.223 -0.019 0.000 2.361 144 L HA 0.315 4.654 4.340 -0.001 0.000 0.278 144 L C 0.470 177.338 176.870 -0.003 0.000 1.113 144 L CA 0.118 54.964 54.840 0.010 0.000 0.849 144 L CB -0.122 41.962 42.059 0.042 0.000 1.155 144 L HN 0.586 nan 8.230 nan 0.000 0.452 145 I N 2.308 122.875 120.570 -0.004 0.000 2.810 145 I HA 0.202 4.371 4.170 -0.001 0.000 0.262 145 I C 0.886 177.001 176.117 -0.003 0.000 1.131 145 I CA 0.674 61.970 61.300 -0.006 0.000 1.453 145 I CB -0.485 37.511 38.000 -0.007 0.000 1.161 145 I HN 0.711 nan 8.210 nan 0.000 0.444 146 S N -0.141 115.557 115.700 -0.003 0.000 2.596 146 S HA 0.508 4.978 4.470 -0.001 0.000 0.270 146 S C -1.345 173.254 174.600 -0.002 0.000 1.155 146 S CA -0.538 57.660 58.200 -0.004 0.000 0.827 146 S CB 2.057 65.252 63.200 -0.008 0.000 1.130 146 S HN 0.243 nan 8.310 nan 0.000 0.467 147 E N 1.778 121.977 120.200 -0.002 0.000 2.378 147 E HA 0.250 4.599 4.350 -0.001 0.000 0.282 147 E C -2.241 174.347 176.600 -0.020 0.000 0.910 147 E CA -0.394 56.006 56.400 0.000 0.000 0.816 147 E CB 1.081 30.800 29.700 0.031 0.000 1.359 147 E HN 0.463 nan 8.360 nan 0.000 0.397 148 D N 5.614 125.988 120.400 -0.043 0.000 2.467 148 D HA 0.273 4.912 4.640 -0.001 0.000 0.220 148 D C -0.449 175.770 176.300 -0.135 0.000 1.103 148 D CA -0.368 53.591 54.000 -0.069 0.000 0.886 148 D CB 0.370 41.136 40.800 -0.058 0.000 1.025 148 D HN 0.482 nan 8.370 nan 0.000 0.514 149 I N 3.644 124.144 120.570 -0.118 0.000 2.396 149 I HA 0.163 4.333 4.170 -0.001 0.000 0.289 149 I C 0.934 176.922 176.117 -0.215 0.000 1.056 149 I CA -0.170 61.034 61.300 -0.161 0.000 1.365 149 I CB 0.702 38.649 38.000 -0.088 0.000 1.407 149 I HN 0.043 nan 8.210 nan 0.000 0.509 150 K N 3.056 123.234 120.400 -0.369 0.000 2.313 150 K HA 0.336 4.656 4.320 -0.001 0.000 0.235 150 K C 1.041 177.510 176.600 -0.218 0.000 1.035 150 K CA -0.576 55.509 56.287 -0.337 0.000 0.868 150 K CB 1.588 33.720 32.500 -0.613 0.000 1.232 150 K HN 0.594 nan 8.250 nan 0.000 0.459 151 S N -0.097 115.581 115.700 -0.037 0.000 2.382 151 S HA -0.216 4.253 4.470 -0.001 0.000 0.228 151 S C 1.628 176.300 174.600 0.119 0.000 1.027 151 S CA 1.462 59.706 58.200 0.074 0.000 0.991 151 S CB -0.439 62.864 63.200 0.172 0.000 0.823 151 S HN 0.729 nan 8.310 nan 0.000 0.469 152 Y N 0.120 120.446 120.300 0.043 0.000 2.500 152 Y HA 0.605 5.156 4.550 0.002 0.000 0.246 152 Y C 0.047 175.976 175.900 0.048 0.000 1.146 152 Y CA -1.860 56.249 58.100 0.016 0.000 1.230 152 Y CB -0.506 38.026 38.460 0.120 0.000 1.214 152 Y HN 0.453 nan 8.280 nan 0.000 0.526 153 Y N -2.450 117.587 120.300 -0.439 0.000 2.732 153 Y HA 0.709 5.263 4.550 0.007 0.000 0.342 153 Y C -1.660 174.156 175.900 -0.141 0.000 1.203 153 Y CA -1.917 56.023 58.100 -0.266 0.000 1.092 153 Y CB 0.836 39.275 38.460 -0.035 0.000 1.345 153 Y HN -0.139 nan 8.280 nan 0.000 0.458 154 T N 2.526 117.028 114.554 -0.087 0.000 2.848 154 T HA 0.636 4.985 4.350 -0.001 0.000 0.285 154 T C -1.440 173.321 174.700 0.102 0.000 0.995 154 T CA -0.675 61.354 62.100 -0.119 0.000 0.970 154 T CB 1.610 70.469 68.868 -0.015 0.000 0.976 154 T HN 0.619 nan 8.240 nan 0.000 0.441 155 V N 4.794 124.700 119.914 -0.014 0.000 2.417 155 V HA 0.539 4.659 4.120 -0.001 0.000 0.291 155 V C 0.086 176.118 176.094 -0.104 0.000 1.024 155 V CA -0.828 61.423 62.300 -0.082 0.000 0.861 155 V CB 1.433 33.187 31.823 -0.116 0.000 0.985 155 V HN 0.718 nan 8.190 nan 0.000 0.436 156 R N 3.296 123.728 120.500 -0.113 0.000 2.787 156 R HA 0.647 4.986 4.340 -0.001 0.000 0.271 156 R C -0.848 175.396 176.300 -0.094 0.000 0.993 156 R CA -0.832 55.227 56.100 -0.068 0.000 0.993 156 R CB 2.194 32.462 30.300 -0.054 0.000 1.155 156 R HN 0.655 nan 8.270 nan 0.000 0.486 157 Q N 2.255 122.022 119.800 -0.055 0.000 2.341 157 Q HA 0.427 4.766 4.340 -0.001 0.000 0.268 157 Q C -1.376 174.611 176.000 -0.021 0.000 1.013 157 Q CA -0.408 55.370 55.803 -0.041 0.000 0.798 157 Q CB 1.181 29.900 28.738 -0.031 0.000 1.253 157 Q HN 0.459 nan 8.270 nan 0.000 0.457 158 L N 2.368 123.583 121.223 -0.014 0.000 2.333 158 L HA 0.588 4.928 4.340 -0.001 0.000 0.269 158 L C -0.521 176.337 176.870 -0.021 0.000 1.010 158 L CA -0.809 54.015 54.840 -0.026 0.000 0.818 158 L CB 2.157 44.187 42.059 -0.048 0.000 1.306 158 L HN 0.619 nan 8.230 nan 0.000 0.430 159 E N 2.095 122.273 120.200 -0.037 0.000 2.165 159 E HA 0.438 4.787 4.350 -0.001 0.000 0.266 159 E C -1.712 174.867 176.600 -0.034 0.000 0.889 159 E CA -0.763 55.631 56.400 -0.011 0.000 0.756 159 E CB 1.871 31.569 29.700 -0.002 0.000 1.131 159 E HN 0.315 nan 8.360 nan 0.000 0.411 160 L N 4.113 125.353 121.223 0.028 0.000 2.307 160 L HA 0.474 4.813 4.340 -0.001 0.000 0.284 160 L C -1.010 175.933 176.870 0.122 0.000 1.023 160 L CA -0.198 54.668 54.840 0.044 0.000 0.810 160 L CB 1.520 43.670 42.059 0.152 0.000 1.231 160 L HN 0.683 nan 8.230 nan 0.000 0.423 161 E N 3.916 124.104 120.200 -0.020 0.000 2.246 161 E HA 0.204 4.553 4.350 -0.001 0.000 0.266 161 E C -1.233 175.181 176.600 -0.310 0.000 0.880 161 E CA -0.709 55.633 56.400 -0.097 0.000 0.762 161 E CB 1.183 30.851 29.700 -0.053 0.000 1.180 161 E HN 0.622 nan 8.360 nan 0.000 0.416 162 N N 5.555 123.892 118.700 -0.606 0.000 2.420 162 N HA 0.045 4.785 4.740 -0.001 0.000 0.262 162 N C 0.937 176.269 175.510 -0.297 0.000 1.144 162 N CA 0.134 52.780 53.050 -0.673 0.000 0.952 162 N CB 0.776 38.686 38.487 -0.961 0.000 1.081 162 N HN 0.701 nan 8.380 nan 0.000 0.480 163 L N 2.577 123.676 121.223 -0.205 0.000 2.265 163 L HA -0.132 4.207 4.340 -0.001 0.000 0.215 163 L C 1.816 178.634 176.870 -0.087 0.000 1.117 163 L CA 0.944 55.715 54.840 -0.115 0.000 0.782 163 L CB -0.212 41.797 42.059 -0.083 0.000 0.914 163 L HN 0.535 nan 8.230 nan 0.000 0.441 164 T N -1.704 112.791 114.554 -0.100 0.000 2.852 164 T HA -0.113 4.236 4.350 -0.001 0.000 0.256 164 T C 1.901 176.578 174.700 -0.037 0.000 1.038 164 T CA 1.778 63.843 62.100 -0.057 0.000 1.141 164 T CB -0.102 68.736 68.868 -0.049 0.000 0.869 164 T HN 0.493 nan 8.240 nan 0.000 0.439 165 T N -1.333 113.193 114.554 -0.047 0.000 3.057 165 T HA 0.101 4.450 4.350 -0.001 0.000 0.254 165 T C 0.965 175.670 174.700 0.009 0.000 1.094 165 T CA 0.436 62.538 62.100 0.003 0.000 1.088 165 T CB -0.059 68.841 68.868 0.052 0.000 0.934 165 T HN 0.132 nan 8.240 nan 0.000 0.497 166 Q N 0.383 120.167 119.800 -0.027 0.000 2.424 166 Q HA -0.155 4.184 4.340 -0.001 0.000 0.234 166 Q C -0.009 176.013 176.000 0.037 0.000 0.748 166 Q CA 1.224 57.022 55.803 -0.009 0.000 1.286 166 Q CB -2.083 26.657 28.738 0.004 0.000 1.494 166 Q HN 0.914 nan 8.270 nan 0.000 0.683 167 E N 0.559 120.808 120.200 0.082 0.000 2.366 167 E HA 0.377 4.726 4.350 -0.001 0.000 0.266 167 E C -0.132 176.627 176.600 0.265 0.000 1.051 167 E CA 0.603 57.132 56.400 0.216 0.000 0.884 167 E CB 0.700 30.642 29.700 0.402 0.000 1.006 167 E HN 0.266 nan 8.360 nan 0.000 0.417 168 T N 1.847 116.555 114.554 0.257 0.000 2.893 168 T HA 0.672 5.021 4.350 -0.001 0.000 0.291 168 T C -0.426 174.415 174.700 0.234 0.000 1.028 168 T CA -1.015 61.230 62.100 0.241 0.000 0.995 168 T CB 1.535 70.473 68.868 0.116 0.000 1.051 168 T HN 0.492 nan 8.240 nan 0.000 0.470 169 R N 0.598 121.239 120.500 0.234 0.000 2.725 169 R HA 0.475 4.814 4.340 -0.001 0.000 0.277 169 R C -1.081 175.273 176.300 0.089 0.000 0.987 169 R CA -0.889 55.284 56.100 0.121 0.000 0.901 169 R CB 2.448 32.780 30.300 0.054 0.000 1.207 169 R HN 0.822 nan 8.270 nan 0.000 0.463 170 E N 3.465 123.693 120.200 0.047 0.000 2.167 170 E HA 0.214 4.563 4.350 -0.001 0.000 0.284 170 E C -0.587 176.029 176.600 0.027 0.000 1.016 170 E CA -0.504 55.916 56.400 0.032 0.000 0.817 170 E CB 0.732 30.445 29.700 0.021 0.000 1.080 170 E HN 0.289 nan 8.360 nan 0.000 0.397 171 I N 5.592 126.191 120.570 0.050 0.000 2.412 171 I HA 0.272 4.441 4.170 -0.001 0.000 0.296 171 I C 0.014 176.169 176.117 0.063 0.000 0.987 171 I CA -0.802 60.552 61.300 0.090 0.000 1.180 171 I CB 1.193 39.319 38.000 0.210 0.000 1.340 171 I HN 0.558 nan 8.210 nan 0.000 0.455 172 L N 5.608 126.859 121.223 0.046 0.000 2.282 172 L HA 0.355 4.695 4.340 -0.001 0.000 0.288 172 L C 0.118 176.978 176.870 -0.017 0.000 1.033 172 L CA -0.444 54.357 54.840 -0.065 0.000 0.807 172 L CB 0.948 42.955 42.059 -0.087 0.000 1.209 172 L HN 0.525 nan 8.230 nan 0.000 0.423 173 H N 4.590 123.522 119.070 -0.229 0.000 2.638 173 H HA 0.310 4.862 4.556 -0.007 0.000 0.303 173 H C -1.454 173.733 175.328 -0.236 0.000 1.034 173 H CA -0.607 55.354 56.048 -0.146 0.000 1.225 173 H CB 0.812 30.454 29.762 -0.201 0.000 1.394 173 H HN 0.353 nan 8.280 nan 0.000 0.477 174 F N 4.492 124.354 119.950 -0.147 0.000 2.371 174 F HA 0.156 4.683 4.527 -0.000 0.000 0.363 174 F C 0.714 176.583 175.800 0.116 0.000 1.122 174 F CA -0.389 57.655 58.000 0.074 0.000 1.129 174 F CB 0.543 39.531 39.000 -0.020 0.000 1.173 174 F HN 0.567 nan 8.300 nan 0.000 0.489 175 H N 4.489 123.703 119.070 0.241 0.000 2.691 175 H HA 0.170 4.725 4.556 -0.002 0.000 0.281 175 H C -1.117 174.291 175.328 0.132 0.000 1.121 175 H CA -0.886 55.203 56.048 0.068 0.000 1.254 175 H CB 0.463 30.234 29.762 0.016 0.000 1.390 175 H HN 0.690 nan 8.280 nan 0.000 0.491 176 Y N 5.073 125.282 120.300 -0.152 0.000 2.480 176 Y HA -0.015 4.541 4.550 0.010 0.000 0.341 176 Y C 1.046 176.847 175.900 -0.165 0.000 1.031 176 Y CA 0.377 58.185 58.100 -0.487 0.000 1.295 176 Y CB 0.815 38.646 38.460 -1.048 0.000 1.162 176 Y HN 0.677 nan 8.280 nan 0.000 0.523 177 T N -1.250 113.007 114.554 -0.495 0.000 3.069 177 T HA 0.008 4.357 4.350 -0.001 0.000 0.252 177 T C 0.890 175.396 174.700 -0.324 0.000 1.053 177 T CA 0.517 62.360 62.100 -0.428 0.000 0.964 177 T CB -0.212 68.395 68.868 -0.435 0.000 1.005 177 T HN 0.673 nan 8.240 nan 0.000 0.532 178 T N -2.510 111.730 114.554 -0.523 0.000 3.182 178 T HA 0.221 4.570 4.350 -0.001 0.000 0.277 178 T C -0.013 174.665 174.700 -0.036 0.000 1.013 178 T CA -0.846 61.098 62.100 -0.260 0.000 0.900 178 T CB -0.314 68.421 68.868 -0.221 0.000 1.098 178 T HN 0.450 nan 8.240 nan 0.000 0.543 179 W N 5.172 126.438 121.300 -0.056 0.000 2.303 179 W HA 0.299 4.954 4.660 -0.008 0.000 0.318 179 W C -2.383 174.113 176.519 -0.038 0.000 1.362 179 W CA -2.600 54.791 57.345 0.077 0.000 1.234 179 W CB 0.812 30.345 29.460 0.122 0.000 1.248 179 W HN 0.131 nan 8.180 nan 0.000 0.546 180 P HA -0.127 nan 4.420 nan 0.000 0.266 180 P C 0.413 177.801 177.300 0.147 0.000 1.193 180 P CA 0.492 63.641 63.100 0.083 0.000 0.770 180 P CB 1.127 32.812 31.700 -0.024 0.000 0.836 181 D N 0.293 120.702 120.400 0.015 0.000 2.178 181 D HA -0.032 4.608 4.640 -0.001 0.000 0.201 181 D C 0.199 176.282 176.300 -0.363 0.000 0.980 181 D CA 1.478 55.366 54.000 -0.186 0.000 0.842 181 D CB -0.239 40.379 40.800 -0.303 0.000 0.948 181 D HN 0.311 nan 8.370 nan 0.000 0.472 182 F N -0.937 119.049 119.950 0.060 0.000 2.532 182 F HA 0.530 5.059 4.527 0.002 0.000 0.321 182 F C 1.262 177.070 175.800 0.014 0.000 1.089 182 F CA -0.384 57.637 58.000 0.035 0.000 0.926 182 F CB 1.844 40.848 39.000 0.007 0.000 1.168 182 F HN 0.057 nan 8.300 nan 0.000 0.459 183 G N 1.033 109.971 108.800 0.231 0.000 2.601 183 G HA2 0.033 3.992 3.960 -0.001 0.000 0.252 183 G HA3 0.033 3.992 3.960 -0.001 0.000 0.252 183 G C -0.947 173.944 174.900 -0.014 0.000 1.294 183 G CA -0.382 44.764 45.100 0.076 0.000 0.912 183 G HN 1.476 nan 8.290 nan 0.000 0.574 184 V N -3.036 116.727 119.914 -0.253 0.000 3.113 184 V HA 0.878 4.997 4.120 -0.001 0.000 0.316 184 V C -2.355 173.240 176.094 -0.832 0.000 1.125 184 V CA -1.864 59.983 62.300 -0.755 0.000 1.026 184 V CB 1.660 33.034 31.823 -0.748 0.000 1.080 184 V HN 0.808 nan 8.190 nan 0.000 0.444 185 P HA 0.164 nan 4.420 nan 0.000 0.266 185 P C 0.338 177.490 177.300 -0.246 0.000 1.195 185 P CA 0.361 63.065 63.100 -0.659 0.000 0.768 185 P CB 0.613 31.924 31.700 -0.649 0.000 0.838 186 E N 1.439 121.570 120.200 -0.115 0.000 2.106 186 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 186 E C 0.398 177.021 176.600 0.038 0.000 0.984 186 E CA 1.011 57.395 56.400 -0.027 0.000 0.806 186 E CB -0.172 29.512 29.700 -0.027 0.000 0.750 186 E HN 0.243 nan 8.360 nan 0.000 0.458 187 S N -0.019 115.711 115.700 0.051 0.000 2.503 187 S HA 0.418 4.888 4.470 -0.001 0.000 0.301 187 S C -2.168 172.518 174.600 0.144 0.000 1.087 187 S CA -1.711 56.525 58.200 0.060 0.000 1.042 187 S CB 1.694 64.908 63.200 0.022 0.000 1.043 187 S HN 0.091 nan 8.310 nan 0.000 0.489 188 P HA 0.231 nan 4.420 nan 0.000 0.255 188 P C 1.113 178.455 177.300 0.071 0.000 1.248 188 P CA 0.130 63.247 63.100 0.028 0.000 0.807 188 P CB 0.069 31.535 31.700 -0.389 0.000 1.150 189 A N 2.096 124.937 122.820 0.036 0.000 1.859 189 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 189 A C 2.557 180.144 177.584 0.006 0.000 1.198 189 A CA 2.907 54.950 52.037 0.009 0.000 0.629 189 A CB -1.586 17.412 19.000 -0.004 0.000 0.830 189 A HN 0.403 nan 8.150 nan 0.000 0.446 190 S N -1.422 114.293 115.700 0.025 0.000 2.368 190 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 190 S C 1.875 176.646 174.600 0.285 0.000 1.030 190 S CA 1.578 59.754 58.200 -0.039 0.000 0.999 190 S CB -0.751 62.444 63.200 -0.008 0.000 0.844 190 S HN 0.546 nan 8.310 nan 0.000 0.459 191 F N 2.213 122.264 119.950 0.168 0.000 2.161 191 F HA 0.081 4.605 4.527 -0.005 0.000 0.300 191 F C 1.919 177.712 175.800 -0.011 0.000 1.089 191 F CA 1.153 59.152 58.000 -0.002 0.000 1.282 191 F CB -0.401 38.634 39.000 0.058 0.000 1.010 191 F HN 0.184 nan 8.300 nan 0.000 0.485 192 L N -0.221 120.893 121.223 -0.181 0.000 2.072 192 L HA -0.210 4.129 4.340 -0.001 0.000 0.205 192 L C 2.342 178.813 176.870 -0.665 0.000 1.079 192 L CA 0.994 55.479 54.840 -0.591 0.000 0.752 192 L CB -0.777 40.978 42.059 -0.507 0.000 0.906 192 L HN 0.105 nan 8.230 nan 0.000 0.436 193 N N -0.002 118.588 118.700 -0.182 0.000 2.104 193 N HA -0.244 4.495 4.740 -0.001 0.000 0.190 193 N C 1.755 177.314 175.510 0.081 0.000 1.024 193 N CA 1.438 54.534 53.050 0.076 0.000 0.853 193 N CB -0.341 38.218 38.487 0.119 0.000 1.008 193 N HN 0.213 nan 8.380 nan 0.000 0.424 194 F N 1.761 121.713 119.950 0.003 0.000 2.095 194 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 194 F C 2.198 177.818 175.800 -0.300 0.000 1.104 194 F CA 0.877 58.797 58.000 -0.134 0.000 1.232 194 F CB -0.576 38.431 39.000 0.012 0.000 0.987 194 F HN -0.025 nan 8.300 nan 0.000 0.475 195 L N 0.090 121.043 121.223 -0.450 0.000 1.989 195 L HA -0.193 4.146 4.340 -0.001 0.000 0.211 195 L C 2.289 178.897 176.870 -0.437 0.000 1.071 195 L CA 2.011 56.519 54.840 -0.554 0.000 0.749 195 L CB -1.335 40.239 42.059 -0.808 0.000 0.890 195 L HN 0.249 nan 8.230 nan 0.000 0.431 196 F N -0.386 119.385 119.950 -0.298 0.000 2.120 196 F HA -0.298 4.228 4.527 -0.001 0.000 0.300 196 F C 2.480 178.129 175.800 -0.251 0.000 1.095 196 F CA 1.025 58.888 58.000 -0.228 0.000 1.249 196 F CB -0.346 38.572 39.000 -0.137 0.000 0.995 196 F HN 0.083 nan 8.300 nan 0.000 0.480 197 K N 0.666 120.988 120.400 -0.129 0.000 2.063 197 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 197 K C 1.866 178.155 176.600 -0.518 0.000 1.048 197 K CA 0.920 57.068 56.287 -0.233 0.000 0.928 197 K CB -0.790 31.512 32.500 -0.329 0.000 0.713 197 K HN 0.054 nan 8.250 nan 0.000 0.442 198 V N 0.653 120.042 119.914 -0.876 0.000 2.343 198 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 198 V C 2.271 178.068 176.094 -0.494 0.000 1.051 198 V CA 1.779 63.401 62.300 -1.131 0.000 1.036 198 V CB -0.352 30.928 31.823 -0.905 0.000 0.654 198 V HN 0.300 nan 8.190 nan 0.000 0.451 199 R N -0.096 120.238 120.500 -0.276 0.000 2.091 199 R HA -0.180 4.160 4.340 -0.001 0.000 0.238 199 R C 2.272 178.532 176.300 -0.067 0.000 1.136 199 R CA 1.735 57.763 56.100 -0.120 0.000 0.959 199 R CB -0.359 29.913 30.300 -0.046 0.000 0.856 199 R HN 0.633 nan 8.270 nan 0.000 0.437 200 E N 0.493 120.659 120.200 -0.057 0.000 2.160 200 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 200 E C 1.951 178.573 176.600 0.036 0.000 0.991 200 E CA 1.575 57.975 56.400 0.001 0.000 0.810 200 E CB -0.106 29.608 29.700 0.024 0.000 0.742 200 E HN 0.366 nan 8.360 nan 0.000 0.466 201 S N -0.287 115.439 115.700 0.044 0.000 2.507 201 S HA -0.007 4.463 4.470 -0.001 0.000 0.235 201 S C 1.752 176.421 174.600 0.115 0.000 0.988 201 S CA 0.723 59.009 58.200 0.144 0.000 0.944 201 S CB -0.081 63.328 63.200 0.349 0.000 0.762 201 S HN 0.417 nan 8.310 nan 0.000 0.526 202 G N 0.425 109.269 108.800 0.074 0.000 2.162 202 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.260 202 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.260 202 G C 0.897 175.898 174.900 0.168 0.000 0.976 202 G CA 0.520 45.687 45.100 0.112 0.000 0.655 202 G HN 0.622 nan 8.290 nan 0.000 0.533 203 S N -0.313 115.442 115.700 0.091 0.000 2.419 203 S HA 0.059 4.528 4.470 -0.001 0.000 0.233 203 S C 2.100 176.748 174.600 0.079 0.000 1.016 203 S CA 1.270 59.502 58.200 0.053 0.000 0.974 203 S CB -0.105 63.144 63.200 0.082 0.000 0.786 203 S HN 0.517 nan 8.310 nan 0.000 0.492 204 L N 1.230 122.483 121.223 0.049 0.000 2.591 204 L HA 0.181 4.520 4.340 -0.001 0.000 0.228 204 L C 1.141 178.013 176.870 0.004 0.000 1.133 204 L CA -0.229 54.614 54.840 0.004 0.000 0.880 204 L CB -0.249 41.789 42.059 -0.034 0.000 1.033 204 L HN 0.138 nan 8.230 nan 0.000 0.450 205 S N 1.406 117.151 115.700 0.074 0.000 2.558 205 S HA 0.038 4.507 4.470 -0.001 0.000 0.293 205 S C -0.935 173.637 174.600 -0.047 0.000 1.292 205 S CA -1.063 57.143 58.200 0.010 0.000 1.063 205 S CB 0.661 63.863 63.200 0.002 0.000 0.831 205 S HN 0.074 nan 8.310 nan 0.000 0.499 206 P HA -0.106 nan 4.420 nan 0.000 0.225 206 P C 0.614 177.839 177.300 -0.125 0.000 1.148 206 P CA 1.071 64.115 63.100 -0.093 0.000 0.779 206 P CB 0.012 31.662 31.700 -0.083 0.000 0.780 207 E N -1.295 118.779 120.200 -0.210 0.000 2.204 207 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 207 E C 0.676 177.072 176.600 -0.340 0.000 0.990 207 E CA 0.691 56.908 56.400 -0.306 0.000 0.821 207 E CB -0.268 29.165 29.700 -0.445 0.000 0.750 207 E HN 0.528 nan 8.360 nan 0.000 0.477 208 H N -0.565 118.476 119.070 -0.049 0.000 2.525 208 H HA 0.343 4.900 4.556 0.000 0.000 0.340 208 H C 0.655 175.943 175.328 -0.066 0.000 1.168 208 H CA -0.408 55.607 56.048 -0.054 0.000 1.247 208 H CB 0.927 30.666 29.762 -0.038 0.000 1.568 208 H HN 0.062 nan 8.280 nan 0.000 0.536 209 G N 0.856 109.699 108.800 0.073 0.000 2.683 209 G HA2 0.156 4.115 3.960 -0.001 0.000 0.260 209 G HA3 0.156 4.115 3.960 -0.001 0.000 0.260 209 G C -2.345 172.549 174.900 -0.011 0.000 1.238 209 G CA -0.901 44.197 45.100 -0.004 0.000 0.934 209 G HN 0.342 nan 8.290 nan 0.000 0.534 210 P HA 0.108 nan 4.420 nan 0.000 0.266 210 P C 0.229 177.514 177.300 -0.025 0.000 1.195 210 P CA -0.386 62.680 63.100 -0.056 0.000 0.768 210 P CB 0.907 32.574 31.700 -0.056 0.000 0.838 211 V N 4.950 124.863 119.914 -0.002 0.000 2.740 211 V HA 0.028 4.147 4.120 -0.001 0.000 0.303 211 V C -0.155 175.971 176.094 0.053 0.000 1.054 211 V CA 0.025 62.351 62.300 0.044 0.000 1.106 211 V CB 0.735 32.620 31.823 0.103 0.000 0.957 211 V HN 0.157 nan 8.190 nan 0.000 0.486 212 V N 7.600 127.529 119.914 0.025 0.000 2.364 212 V HA 0.352 4.471 4.120 -0.001 0.000 0.272 212 V C -0.017 176.111 176.094 0.056 0.000 1.036 212 V CA -0.256 62.045 62.300 0.002 0.000 0.880 212 V CB 1.418 33.170 31.823 -0.117 0.000 0.991 212 V HN 0.686 nan 8.190 nan 0.000 0.460 213 V N 5.774 125.725 119.914 0.061 0.000 2.513 213 V HA 0.687 4.806 4.120 -0.001 0.000 0.299 213 V C -0.416 175.719 176.094 0.067 0.000 1.035 213 V CA -0.550 61.752 62.300 0.002 0.000 0.889 213 V CB 1.637 33.460 31.823 -0.000 0.000 0.988 213 V HN 1.168 nan 8.190 nan 0.000 0.440 214 H N 2.110 121.137 119.070 -0.072 0.000 3.042 214 H HA 0.823 5.377 4.556 -0.004 0.000 0.346 214 H C -0.447 174.829 175.328 -0.087 0.000 1.294 214 H CA -0.261 55.747 56.048 -0.066 0.000 1.141 214 H CB 1.377 31.103 29.762 -0.060 0.000 1.872 214 H HN 0.866 nan 8.280 nan 0.000 0.541 215 C N -0.069 119.253 119.300 0.037 0.000 3.961 215 C HA 0.639 5.098 4.460 -0.001 0.000 0.314 215 C C 1.828 176.887 174.990 0.116 0.000 5.085 215 C CA 0.173 59.166 59.018 -0.043 0.000 1.563 215 C CB 0.887 28.515 27.740 -0.186 0.000 5.892 215 C HN 0.856 nan 8.230 nan 0.000 0.504 216 S N 0.544 116.273 115.700 0.048 0.000 2.335 216 S HA 0.082 4.551 4.470 -0.001 0.000 0.216 216 S C 1.822 176.577 174.600 0.258 0.000 1.032 216 S CA 2.013 60.303 58.200 0.150 0.000 1.000 216 S CB -0.797 62.482 63.200 0.133 0.000 0.928 216 S HN 1.286 nan 8.310 nan 0.000 0.434 217 A N -0.836 122.118 122.820 0.223 0.000 2.220 217 A HA 0.525 4.844 4.320 -0.001 0.000 0.211 217 A C 1.461 179.114 177.584 0.115 0.000 1.176 217 A CA 0.865 53.062 52.037 0.267 0.000 0.834 217 A CB -0.582 18.498 19.000 0.134 0.000 0.868 217 A HN 1.405 nan 8.150 nan 0.000 0.488 218 G N -0.063 108.774 108.800 0.062 0.000 2.182 218 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.248 218 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.248 218 G C 0.585 175.491 174.900 0.011 0.000 1.042 218 G CA 0.771 45.893 45.100 0.036 0.000 0.775 218 G HN 1.356 nan 8.290 nan 0.000 0.501 219 I N -5.254 115.311 120.570 -0.008 0.000 5.010 219 I HA 0.424 4.593 4.170 -0.001 0.000 0.329 219 I C 1.757 177.863 176.117 -0.018 0.000 1.229 219 I CA 0.768 62.066 61.300 -0.003 0.000 1.399 219 I CB -0.346 37.660 38.000 0.009 0.000 1.459 219 I HN 0.091 nan 8.210 nan 0.000 0.500 220 G N 2.033 110.792 108.800 -0.067 0.000 2.654 220 G HA2 0.012 3.971 3.960 -0.001 0.000 0.215 220 G HA3 0.012 3.971 3.960 -0.001 0.000 0.215 220 G C 1.547 176.348 174.900 -0.165 0.000 1.310 220 G CA 0.551 45.591 45.100 -0.100 0.000 0.866 220 G HN 0.188 nan 8.290 nan 0.000 0.558 221 R N 0.331 120.611 120.500 -0.367 0.000 2.096 221 R HA -0.014 4.326 4.340 -0.001 0.000 0.235 221 R C 2.981 179.161 176.300 -0.199 0.000 1.127 221 R CA 1.395 57.144 56.100 -0.584 0.000 0.968 221 R CB -0.412 29.288 30.300 -0.999 0.000 0.861 221 R HN 0.282 nan 8.270 nan 0.000 0.440 222 S N 0.035 115.657 115.700 -0.131 0.000 2.368 222 S HA -0.102 4.367 4.470 -0.001 0.000 0.225 222 S C 2.033 176.659 174.600 0.044 0.000 1.030 222 S CA 1.367 59.554 58.200 -0.022 0.000 0.999 222 S CB -0.398 62.784 63.200 -0.030 0.000 0.844 222 S HN 0.633 nan 8.310 nan 0.000 0.459 223 G N 1.066 109.875 108.800 0.015 0.000 2.418 223 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 223 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 223 G C 1.461 176.401 174.900 0.067 0.000 1.158 223 G CA 1.506 46.625 45.100 0.031 0.000 0.771 223 G HN 0.485 nan 8.290 nan 0.000 0.545 224 T N 0.710 115.330 114.554 0.110 0.000 2.720 224 T HA -0.142 4.207 4.350 -0.001 0.000 0.268 224 T C 1.916 176.803 174.700 0.311 0.000 1.037 224 T CA 1.210 63.431 62.100 0.201 0.000 1.144 224 T CB -0.300 68.709 68.868 0.236 0.000 0.864 224 T HN 0.253 nan 8.240 nan 0.000 0.444 225 F N 1.465 121.567 119.950 0.254 0.000 2.075 225 F HA -0.177 4.351 4.527 0.002 0.000 0.297 225 F C 2.425 178.203 175.800 -0.036 0.000 1.113 225 F CA 1.075 59.225 58.000 0.249 0.000 1.218 225 F CB -0.617 38.486 39.000 0.170 0.000 0.984 225 F HN 0.177 nan 8.300 nan 0.000 0.472 226 C N -0.057 119.184 119.300 -0.098 0.000 2.450 226 C HA -0.048 4.411 4.460 -0.001 0.000 0.279 226 C C 2.578 177.336 174.990 -0.387 0.000 1.335 226 C CA 0.444 59.092 59.018 -0.617 0.000 1.749 226 C CB -1.422 25.682 27.740 -1.060 0.000 1.963 226 C HN 0.630 nan 8.230 nan 0.000 0.501 227 L N 2.370 123.493 121.223 -0.166 0.000 1.994 227 L HA -0.019 4.320 4.340 -0.001 0.000 0.208 227 L C 2.639 179.456 176.870 -0.088 0.000 1.071 227 L CA 2.407 57.200 54.840 -0.078 0.000 0.745 227 L CB -1.140 40.922 42.059 0.004 0.000 0.892 227 L HN 0.253 nan 8.230 nan 0.000 0.431 228 A N -0.595 122.176 122.820 -0.082 0.000 1.865 228 A HA -0.329 3.991 4.320 -0.001 0.000 0.217 228 A C 2.121 179.593 177.584 -0.188 0.000 1.191 228 A CA 2.138 54.107 52.037 -0.114 0.000 0.623 228 A CB -1.282 17.684 19.000 -0.057 0.000 0.826 228 A HN 0.611 nan 8.150 nan 0.000 0.444 229 D N -1.226 119.002 120.400 -0.287 0.000 2.116 229 D HA -0.137 4.502 4.640 -0.001 0.000 0.193 229 D C 1.938 178.185 176.300 -0.088 0.000 0.998 229 D CA 2.170 56.015 54.000 -0.259 0.000 0.836 229 D CB -0.291 40.318 40.800 -0.319 0.000 0.951 229 D HN 0.356 nan 8.370 nan 0.000 0.449 230 T N -1.054 113.491 114.554 -0.016 0.000 2.788 230 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 230 T C 2.152 176.850 174.700 -0.004 0.000 1.044 230 T CA 1.193 63.322 62.100 0.048 0.000 1.139 230 T CB -0.537 68.388 68.868 0.094 0.000 0.867 230 T HN 0.308 nan 8.240 nan 0.000 0.454 231 C N 0.797 120.073 119.300 -0.040 0.000 2.435 231 C HA 0.139 4.598 4.460 -0.001 0.000 0.279 231 C C 2.642 177.601 174.990 -0.052 0.000 1.321 231 C CA 0.225 59.215 59.018 -0.047 0.000 1.752 231 C CB -1.284 26.411 27.740 -0.075 0.000 1.959 231 C HN 0.521 nan 8.230 nan 0.000 0.500 232 L N -0.167 121.007 121.223 -0.081 0.000 2.093 232 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 232 L C 2.455 179.291 176.870 -0.057 0.000 1.085 232 L CA 0.793 55.575 54.840 -0.097 0.000 0.755 232 L CB -0.511 41.451 42.059 -0.161 0.000 0.904 232 L HN 0.250 nan 8.230 nan 0.000 0.435 233 L N -0.484 120.715 121.223 -0.040 0.000 2.056 233 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 233 L C 2.358 179.232 176.870 0.007 0.000 1.078 233 L CA 1.727 56.560 54.840 -0.012 0.000 0.749 233 L CB -0.985 41.069 42.059 -0.007 0.000 0.901 233 L HN 0.194 nan 8.230 nan 0.000 0.433 234 L N -1.693 119.533 121.223 0.005 0.000 1.988 234 L HA -0.244 4.095 4.340 -0.001 0.000 0.207 234 L C 2.595 179.477 176.870 0.020 0.000 1.071 234 L CA 1.272 56.120 54.840 0.014 0.000 0.744 234 L CB -0.466 41.600 42.059 0.012 0.000 0.893 234 L HN 0.216 nan 8.230 nan 0.000 0.433 235 M N -0.358 119.252 119.600 0.017 0.000 2.082 235 M HA -0.291 4.189 4.480 -0.001 0.000 0.258 235 M C 1.901 178.237 176.300 0.060 0.000 1.069 235 M CA 2.041 57.360 55.300 0.033 0.000 1.102 235 M CB -0.640 31.978 32.600 0.029 0.000 1.336 235 M HN 0.218 nan 8.290 nan 0.000 0.404 236 D N 0.114 120.561 120.400 0.079 0.000 2.219 236 D HA -0.138 4.502 4.640 -0.001 0.000 0.205 236 D C 1.911 178.255 176.300 0.073 0.000 0.970 236 D CA 1.172 55.247 54.000 0.126 0.000 0.851 236 D CB 0.131 41.038 40.800 0.178 0.000 0.943 236 D HN 0.263 nan 8.370 nan 0.000 0.488 237 K N -0.559 119.869 120.400 0.047 0.000 2.141 237 K HA 0.095 4.414 4.320 -0.001 0.000 0.202 237 K C 0.449 177.063 176.600 0.024 0.000 1.045 237 K CA -0.106 56.199 56.287 0.030 0.000 0.971 237 K CB 0.291 32.804 32.500 0.022 0.000 0.795 237 K HN -0.067 nan 8.250 nan 0.000 0.459 238 R N 1.651 122.165 120.500 0.025 0.000 2.623 238 R HA 0.001 4.341 4.340 -0.001 0.000 0.271 238 R C 0.976 177.288 176.300 0.020 0.000 1.043 238 R CA 0.185 56.297 56.100 0.021 0.000 1.083 238 R CB 0.547 30.860 30.300 0.021 0.000 0.974 238 R HN 0.165 nan 8.270 nan 0.000 0.436 239 K N 0.960 121.370 120.400 0.016 0.000 2.211 239 K HA -0.143 4.176 4.320 -0.001 0.000 0.203 239 K C 0.217 176.826 176.600 0.015 0.000 1.050 239 K CA 1.075 57.370 56.287 0.013 0.000 0.945 239 K CB 0.063 32.569 32.500 0.010 0.000 0.732 239 K HN 0.454 nan 8.250 nan 0.000 0.451 240 D N 0.220 120.630 120.400 0.017 0.000 2.460 240 D HA 0.153 4.792 4.640 -0.001 0.000 0.268 240 D C -2.176 174.138 176.300 0.022 0.000 1.153 240 D CA -2.557 51.454 54.000 0.019 0.000 0.929 240 D CB 1.321 42.131 40.800 0.017 0.000 1.015 240 D HN -0.219 nan 8.370 nan 0.000 0.502 241 P HA -0.196 nan 4.420 nan 0.000 0.219 241 P C 1.137 178.453 177.300 0.027 0.000 1.144 241 P CA 1.110 64.228 63.100 0.030 0.000 0.806 241 P CB 0.197 31.920 31.700 0.038 0.000 0.771 242 S N -1.512 114.204 115.700 0.027 0.000 2.425 242 S HA -0.084 4.386 4.470 -0.001 0.000 0.225 242 S C 1.974 176.590 174.600 0.028 0.000 1.024 242 S CA 0.961 59.179 58.200 0.030 0.000 0.951 242 S CB -1.387 61.831 63.200 0.031 0.000 0.796 242 S HN 0.241 nan 8.310 nan 0.000 0.498 243 S N 1.257 116.972 115.700 0.024 0.000 2.500 243 S HA 0.057 4.526 4.470 -0.001 0.000 0.239 243 S C 0.687 175.300 174.600 0.022 0.000 0.989 243 S CA 0.185 58.399 58.200 0.024 0.000 0.951 243 S CB -0.951 62.262 63.200 0.022 0.000 0.759 243 S HN 0.316 nan 8.310 nan 0.000 0.523 244 V N 3.690 123.614 119.914 0.017 0.000 2.393 244 V HA 0.108 4.227 4.120 -0.001 0.000 0.257 244 V C 0.258 176.350 176.094 -0.003 0.000 1.040 244 V CA 0.054 62.358 62.300 0.007 0.000 1.097 244 V CB -0.348 31.473 31.823 -0.002 0.000 1.101 244 V HN 0.388 nan 8.190 nan 0.000 0.479 245 D N 4.555 124.959 120.400 0.007 0.000 2.380 245 D HA 0.129 4.768 4.640 -0.001 0.000 0.230 245 D C 1.014 177.303 176.300 -0.018 0.000 1.154 245 D CA -0.495 53.510 54.000 0.007 0.000 0.859 245 D CB 1.357 42.178 40.800 0.035 0.000 1.045 245 D HN 0.521 nan 8.370 nan 0.000 0.495 246 I N 2.719 123.230 120.570 -0.097 0.000 2.493 246 I HA -0.076 4.093 4.170 -0.001 0.000 0.254 246 I C 1.823 177.921 176.117 -0.031 0.000 1.160 246 I CA 0.885 62.104 61.300 -0.136 0.000 1.445 246 I CB 0.003 37.780 38.000 -0.373 0.000 1.086 246 I HN 0.107 nan 8.210 nan 0.000 0.433 247 K N 1.622 122.045 120.400 0.037 0.000 2.057 247 K HA -0.225 4.094 4.320 -0.001 0.000 0.207 247 K C 2.197 178.862 176.600 0.107 0.000 1.049 247 K CA 1.869 58.241 56.287 0.142 0.000 0.931 247 K CB -0.217 32.393 32.500 0.184 0.000 0.714 247 K HN 0.526 nan 8.250 nan 0.000 0.440 248 K N 0.699 121.147 120.400 0.079 0.000 2.103 248 K HA -0.071 4.248 4.320 -0.001 0.000 0.204 248 K C 1.960 178.610 176.600 0.083 0.000 1.052 248 K CA 0.771 57.103 56.287 0.076 0.000 0.945 248 K CB 0.143 32.680 32.500 0.061 0.000 0.722 248 K HN -0.125 nan 8.250 nan 0.000 0.443 249 V N 1.849 121.804 119.914 0.067 0.000 2.261 249 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 249 V C 2.346 178.503 176.094 0.105 0.000 1.047 249 V CA 1.596 63.941 62.300 0.075 0.000 1.015 249 V CB -0.569 31.277 31.823 0.038 0.000 0.642 249 V HN 0.352 nan 8.190 nan 0.000 0.446 250 L N -0.086 121.198 121.223 0.101 0.000 1.971 250 L HA -0.207 4.132 4.340 -0.001 0.000 0.215 250 L C 2.278 179.242 176.870 0.156 0.000 1.072 250 L CA 2.000 56.919 54.840 0.131 0.000 0.758 250 L CB -0.806 41.343 42.059 0.150 0.000 0.889 250 L HN 0.211 nan 8.230 nan 0.000 0.433 251 L N -0.619 120.689 121.223 0.142 0.000 2.081 251 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 251 L C 2.586 179.553 176.870 0.162 0.000 1.080 251 L CA 1.620 56.543 54.840 0.138 0.000 0.754 251 L CB -0.648 41.475 42.059 0.106 0.000 0.893 251 L HN 0.416 nan 8.230 nan 0.000 0.433 252 E N 0.448 120.748 120.200 0.168 0.000 2.077 252 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 252 E C 2.193 179.001 176.600 0.347 0.000 0.989 252 E CA 1.600 58.130 56.400 0.216 0.000 0.800 252 E CB -0.137 29.681 29.700 0.196 0.000 0.746 252 E HN 0.365 nan 8.360 nan 0.000 0.452 253 M N -0.431 119.358 119.600 0.316 0.000 2.175 253 M HA -0.035 4.444 4.480 -0.001 0.000 0.264 253 M C 2.246 178.801 176.300 0.425 0.000 1.063 253 M CA 1.228 56.763 55.300 0.392 0.000 1.119 253 M CB -0.209 32.521 32.600 0.216 0.000 1.377 253 M HN -0.014 nan 8.290 nan 0.000 0.415 254 R N 0.602 121.286 120.500 0.306 0.000 2.377 254 R HA -0.090 4.249 4.340 -0.001 0.000 0.207 254 R C 1.718 178.262 176.300 0.406 0.000 1.075 254 R CA 0.755 57.044 56.100 0.315 0.000 1.035 254 R CB -0.118 30.323 30.300 0.236 0.000 0.857 254 R HN 0.422 nan 8.270 nan 0.000 0.475 255 K N -0.798 119.791 120.400 0.316 0.000 2.228 255 K HA -0.043 4.276 4.320 -0.001 0.000 0.202 255 K C 1.166 177.895 176.600 0.215 0.000 1.051 255 K CA 1.003 57.409 56.287 0.197 0.000 0.960 255 K CB 0.159 32.559 32.500 -0.167 0.000 0.743 255 K HN 0.123 nan 8.250 nan 0.000 0.458 256 F N 0.275 120.495 119.950 0.450 0.000 2.374 256 F HA 0.153 4.679 4.527 -0.001 0.000 0.291 256 F C 0.991 176.955 175.800 0.273 0.000 1.084 256 F CA 0.011 58.227 58.000 0.359 0.000 1.413 256 F CB 0.426 39.553 39.000 0.211 0.000 1.099 256 F HN -0.212 nan 8.300 nan 0.000 0.534 257 R N 1.033 121.750 120.500 0.362 0.000 2.548 257 R HA 0.408 4.747 4.340 -0.001 0.000 0.280 257 R C -0.734 175.551 176.300 -0.024 0.000 1.061 257 R CA -0.742 55.342 56.100 -0.028 0.000 0.915 257 R CB 1.458 31.765 30.300 0.012 0.000 1.210 257 R HN 0.107 nan 8.270 nan 0.000 0.442 258 M N 2.131 121.512 119.600 -0.364 0.000 2.245 258 M HA 0.365 4.844 4.480 -0.001 0.000 0.330 258 M C 0.939 177.246 176.300 0.012 0.000 1.098 258 M CA 1.253 56.511 55.300 -0.071 0.000 1.172 258 M CB 0.760 33.262 32.600 -0.164 0.000 1.467 258 M HN 0.805 nan 8.290 nan 0.000 0.454 259 G N 1.946 110.798 108.800 0.085 0.000 2.166 259 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 259 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 259 G C 0.010 174.973 174.900 0.104 0.000 0.986 259 G CA 0.279 45.432 45.100 0.088 0.000 0.683 259 G HN 0.800 nan 8.290 nan 0.000 0.527 260 L N 0.791 122.080 121.223 0.111 0.000 2.601 260 L HA 0.185 4.524 4.340 -0.001 0.000 0.277 260 L C 1.034 177.993 176.870 0.148 0.000 1.219 260 L CA 0.075 54.980 54.840 0.108 0.000 0.915 260 L CB 0.003 42.132 42.059 0.117 0.000 1.160 260 L HN 0.305 nan 8.230 nan 0.000 0.494 261 I N 3.020 123.658 120.570 0.112 0.000 7.505 261 I HA -0.234 3.935 4.170 -0.001 0.000 0.126 261 I C 0.993 177.201 176.117 0.151 0.000 1.841 261 I CA 0.421 61.791 61.300 0.118 0.000 2.037 261 I CB -0.855 37.258 38.000 0.187 0.000 3.664 261 I HN 0.859 nan 8.210 nan 0.000 0.169 262 Q N 2.237 122.061 119.800 0.041 0.000 2.389 262 Q HA 0.032 4.371 4.340 -0.001 0.000 0.204 262 Q C 1.050 177.015 176.000 -0.058 0.000 0.944 262 Q CA 1.560 57.396 55.803 0.054 0.000 0.908 262 Q CB 0.469 29.200 28.738 -0.013 0.000 1.002 262 Q HN 0.883 nan 8.270 nan 0.000 0.493 263 T N -5.747 108.585 114.554 -0.371 0.000 2.787 263 T HA 0.620 4.969 4.350 -0.001 0.000 0.297 263 T C 0.539 174.701 174.700 -0.896 0.000 1.221 263 T CA -0.363 61.376 62.100 -0.601 0.000 1.006 263 T CB 1.163 69.889 68.868 -0.236 0.000 1.328 263 T HN -0.107 nan 8.240 nan 0.000 0.509 264 A N 0.707 123.147 122.820 -0.634 0.000 1.877 264 A HA -0.003 4.317 4.320 -0.001 0.000 0.216 264 A C 1.911 179.309 177.584 -0.309 0.000 1.186 264 A CA 1.947 53.761 52.037 -0.372 0.000 0.620 264 A CB -1.213 17.731 19.000 -0.093 0.000 0.822 264 A HN 0.899 nan 8.150 nan 0.000 0.443 265 D N -0.461 119.791 120.400 -0.246 0.000 2.104 265 D HA -0.175 4.465 4.640 -0.001 0.000 0.194 265 D C 2.132 178.323 176.300 -0.181 0.000 0.994 265 D CA 1.526 55.392 54.000 -0.223 0.000 0.830 265 D CB -0.439 40.277 40.800 -0.140 0.000 0.959 265 D HN 0.599 nan 8.370 nan 0.000 0.452 266 Q N -0.247 119.472 119.800 -0.136 0.000 2.135 266 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 266 Q C 2.204 178.199 176.000 -0.009 0.000 0.981 266 Q CA 0.579 56.373 55.803 -0.016 0.000 0.856 266 Q CB -0.075 28.653 28.738 -0.017 0.000 0.902 266 Q HN 0.171 nan 8.270 nan 0.000 0.425 267 L N 0.778 121.918 121.223 -0.138 0.000 2.005 267 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 267 L C 2.362 179.099 176.870 -0.221 0.000 1.072 267 L CA 1.796 56.608 54.840 -0.046 0.000 0.744 267 L CB -0.480 41.572 42.059 -0.012 0.000 0.895 267 L HN 0.045 nan 8.230 nan 0.000 0.433 268 R N -1.424 118.673 120.500 -0.672 0.000 2.083 268 R HA -0.266 4.074 4.340 -0.001 0.000 0.237 268 R C 2.403 178.476 176.300 -0.377 0.000 1.137 268 R CA 2.134 57.499 56.100 -1.225 0.000 0.951 268 R CB -0.663 28.817 30.300 -1.366 0.000 0.851 268 R HN 0.425 nan 8.270 nan 0.000 0.434 269 F N 1.127 120.897 119.950 -0.300 0.000 2.171 269 F HA -0.165 4.363 4.527 0.000 0.000 0.300 269 F C 2.193 177.949 175.800 -0.074 0.000 1.090 269 F CA 1.749 59.639 58.000 -0.182 0.000 1.293 269 F CB -0.157 38.700 39.000 -0.239 0.000 1.013 269 F HN -0.014 nan 8.300 nan 0.000 0.486 270 S N -0.571 115.157 115.700 0.046 0.000 2.355 270 S HA -0.196 4.273 4.470 -0.001 0.000 0.222 270 S C 1.754 176.382 174.600 0.048 0.000 1.031 270 S CA 1.342 59.569 58.200 0.045 0.000 0.993 270 S CB -0.704 62.591 63.200 0.158 0.000 0.859 270 S HN 0.432 nan 8.310 nan 0.000 0.453 271 Y N 1.641 121.928 120.300 -0.021 0.000 2.128 271 Y HA -0.051 4.498 4.550 -0.002 0.000 0.284 271 Y C 2.227 178.127 175.900 -0.001 0.000 1.154 271 Y CA 0.451 58.628 58.100 0.128 0.000 1.149 271 Y CB -0.704 38.028 38.460 0.453 0.000 0.976 271 Y HN 0.165 nan 8.280 nan 0.000 0.505 272 L N -0.912 120.346 121.223 0.059 0.000 1.994 272 L HA -0.279 4.060 4.340 -0.001 0.000 0.208 272 L C 2.577 179.255 176.870 -0.319 0.000 1.071 272 L CA 1.456 56.123 54.840 -0.288 0.000 0.745 272 L CB -0.746 41.125 42.059 -0.314 0.000 0.892 272 L HN 0.288 nan 8.230 nan 0.000 0.431 273 A N -0.615 121.943 122.820 -0.436 0.000 1.892 273 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 273 A C 2.197 179.646 177.584 -0.225 0.000 1.188 273 A CA 2.280 54.082 52.037 -0.391 0.000 0.631 273 A CB -1.065 17.687 19.000 -0.414 0.000 0.822 273 A HN 0.317 nan 8.150 nan 0.000 0.447 274 V N 0.052 119.864 119.914 -0.169 0.000 2.343 274 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 274 V C 2.425 178.455 176.094 -0.106 0.000 1.051 274 V CA 2.038 64.260 62.300 -0.129 0.000 1.036 274 V CB -0.653 31.102 31.823 -0.113 0.000 0.654 274 V HN 0.569 nan 8.190 nan 0.000 0.451 275 I N -0.506 119.998 120.570 -0.111 0.000 2.133 275 I HA -0.168 4.001 4.170 -0.001 0.000 0.238 275 I C 2.711 178.768 176.117 -0.100 0.000 1.074 275 I CA 1.364 62.602 61.300 -0.103 0.000 1.342 275 I CB -0.446 37.451 38.000 -0.171 0.000 1.053 275 I HN 0.283 nan 8.210 nan 0.000 0.404 276 E N 0.892 121.008 120.200 -0.141 0.000 2.085 276 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 276 E C 2.198 178.773 176.600 -0.041 0.000 0.994 276 E CA 1.490 57.832 56.400 -0.097 0.000 0.801 276 E CB -0.598 29.026 29.700 -0.127 0.000 0.743 276 E HN 0.572 nan 8.360 nan 0.000 0.453 277 G N 0.988 109.741 108.800 -0.078 0.000 2.422 277 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.218 277 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.218 277 G C 1.741 176.625 174.900 -0.028 0.000 1.140 277 G CA 1.020 46.096 45.100 -0.041 0.000 0.775 277 G HN 0.377 nan 8.290 nan 0.000 0.545 278 A N 1.359 124.162 122.820 -0.029 0.000 1.917 278 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 278 A C 2.236 179.915 177.584 0.158 0.000 1.182 278 A CA 1.941 53.995 52.037 0.029 0.000 0.633 278 A CB -0.367 18.646 19.000 0.022 0.000 0.819 278 A HN 0.415 nan 8.150 nan 0.000 0.448 279 K N -2.593 117.882 120.400 0.125 0.000 2.442 279 K HA 0.193 4.513 4.320 -0.001 0.000 0.198 279 K C -0.320 176.465 176.600 0.308 0.000 1.042 279 K CA 0.405 56.791 56.287 0.165 0.000 0.958 279 K CB -0.274 32.278 32.500 0.085 0.000 0.766 279 K HN 0.348 nan 8.250 nan 0.000 0.474 280 F N -1.606 118.365 119.950 0.035 0.000 2.183 280 F HA -0.243 4.283 4.527 -0.001 0.000 0.318 280 F C 0.118 175.914 175.800 -0.007 0.000 0.757 280 F CA 0.777 58.770 58.000 -0.011 0.000 0.912 280 F CB -0.914 38.015 39.000 -0.118 0.000 4.135 280 F HN -0.021 nan 8.300 nan 0.000 0.137 281 I N 0.000 120.534 120.570 -0.061 0.000 2.984 281 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 281 I CA 0.000 nan 61.300 nan 0.000 1.566 281 I CB 0.000 nan 38.000 nan 0.000 1.214 281 I HN 0.000 nan 8.210 nan 0.000 0.494