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 1iyn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AASDSAQLKS AREDIKELLK TKFCHPIMVR LGWHDAGTYN KNIEEWPQRG DATA SEQUENCE GANGSLRFDV ELKHGANAGL VNALNLLKPI KDKYSGVTYA DLFQLASATA DATA SEQUENCE IEEAGGPKIP MKYGRVDVTE PEQCPEEGRL PDAGPPSPAQ HLRDVFYRMG DATA SEQUENCE LNDKEIVALS GAHTLGRSRP DRSGWGKPET KYTKDGPGAP GGQSWTAQWL DATA SEQUENCE KFDNSYFKDI KERRDEDLLV LPTDAALFED PSFKVYAEKY AADPEAFFKD DATA SEQUENCE YAEAHAKLSN LGAKFGPAEG FSLEG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 A N 1.739 124.558 122.820 -0.002 0.000 2.362 2 A HA 0.603 4.921 4.320 -0.003 0.000 0.276 2 A C 0.775 178.348 177.584 -0.019 0.000 1.153 2 A CA 0.551 52.586 52.037 -0.002 0.000 0.813 2 A CB -0.281 18.736 19.000 0.029 0.000 1.081 2 A HN 1.749 nan 8.150 nan 0.000 0.507 3 S N 2.084 117.758 115.700 -0.044 0.000 2.589 3 S HA 0.095 4.564 4.470 -0.003 0.000 0.265 3 S C 0.344 174.896 174.600 -0.081 0.000 1.342 3 S CA 0.134 58.289 58.200 -0.074 0.000 1.005 3 S CB 0.514 63.653 63.200 -0.102 0.000 0.909 3 S HN 0.612 nan 8.310 nan 0.000 0.555 4 D N 1.137 121.470 120.400 -0.113 0.000 2.144 4 D HA -0.034 4.604 4.640 -0.003 0.000 0.199 4 D C 2.148 178.393 176.300 -0.092 0.000 0.984 4 D CA 1.589 55.536 54.000 -0.088 0.000 0.834 4 D CB -0.578 40.171 40.800 -0.085 0.000 0.955 4 D HN 0.589 nan 8.370 nan 0.000 0.465 5 S N 0.552 116.138 115.700 -0.191 0.000 2.368 5 S HA -0.111 4.357 4.470 -0.003 0.000 0.224 5 S C 2.140 176.693 174.600 -0.078 0.000 1.029 5 S CA 1.033 59.175 58.200 -0.097 0.000 0.988 5 S CB -0.276 62.815 63.200 -0.181 0.000 0.838 5 S HN 0.361 nan 8.310 nan 0.000 0.462 6 A N 1.649 124.412 122.820 -0.096 0.000 1.902 6 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 6 A C 2.168 179.670 177.584 -0.136 0.000 1.181 6 A CA 1.373 53.356 52.037 -0.090 0.000 0.623 6 A CB -0.641 18.322 19.000 -0.062 0.000 0.818 6 A HN 0.533 nan 8.150 nan 0.000 0.443 7 Q N -0.574 119.140 119.800 -0.144 0.000 2.084 7 Q HA -0.090 4.249 4.340 -0.003 0.000 0.202 7 Q C 2.075 177.764 176.000 -0.519 0.000 0.978 7 Q CA 1.334 56.967 55.803 -0.283 0.000 0.844 7 Q CB -0.309 28.367 28.738 -0.103 0.000 0.898 7 Q HN 0.674 nan 8.270 nan 0.000 0.426 8 L N 0.601 121.638 121.223 -0.310 0.000 2.083 8 L HA -0.221 4.118 4.340 -0.003 0.000 0.209 8 L C 2.280 178.943 176.870 -0.344 0.000 1.083 8 L CA 1.275 55.910 54.840 -0.342 0.000 0.752 8 L CB -0.236 41.664 42.059 -0.265 0.000 0.899 8 L HN 0.156 nan 8.230 nan 0.000 0.433 9 K N -0.728 119.521 120.400 -0.253 0.000 2.057 9 K HA -0.109 4.210 4.320 -0.003 0.000 0.206 9 K C 2.276 178.748 176.600 -0.213 0.000 1.050 9 K CA 1.492 57.663 56.287 -0.193 0.000 0.935 9 K CB -0.117 32.310 32.500 -0.122 0.000 0.715 9 K HN 0.150 nan 8.250 nan 0.000 0.439 10 S N 0.916 116.446 115.700 -0.282 0.000 2.368 10 S HA -0.126 4.343 4.470 -0.003 0.000 0.224 10 S C 2.116 176.535 174.600 -0.301 0.000 1.029 10 S CA 1.172 59.229 58.200 -0.238 0.000 0.988 10 S CB -0.180 62.912 63.200 -0.180 0.000 0.838 10 S HN 0.426 nan 8.310 nan 0.000 0.462 11 A N 1.809 124.254 122.820 -0.626 0.000 1.933 11 A HA -0.139 4.180 4.320 -0.003 0.000 0.218 11 A C 2.051 179.526 177.584 -0.183 0.000 1.175 11 A CA 1.754 53.546 52.037 -0.408 0.000 0.628 11 A CB -0.551 18.157 19.000 -0.487 0.000 0.814 11 A HN 0.466 nan 8.150 nan 0.000 0.444 12 R N -0.484 119.893 120.500 -0.204 0.000 2.096 12 R HA -0.142 4.197 4.340 -0.003 0.000 0.235 12 R C 1.843 178.089 176.300 -0.090 0.000 1.127 12 R CA 1.570 57.589 56.100 -0.135 0.000 0.968 12 R CB -0.168 30.046 30.300 -0.142 0.000 0.861 12 R HN 0.438 nan 8.270 nan 0.000 0.440 13 E N 0.895 121.045 120.200 -0.083 0.000 2.077 13 E HA -0.173 4.176 4.350 -0.003 0.000 0.193 13 E C 1.599 178.181 176.600 -0.030 0.000 0.989 13 E CA 1.268 57.638 56.400 -0.049 0.000 0.800 13 E CB -0.266 29.413 29.700 -0.035 0.000 0.746 13 E HN 0.429 nan 8.360 nan 0.000 0.452 14 D N 0.560 120.954 120.400 -0.009 0.000 2.117 14 D HA -0.103 4.535 4.640 -0.003 0.000 0.197 14 D C 2.155 178.447 176.300 -0.013 0.000 0.987 14 D CA 0.622 54.632 54.000 0.016 0.000 0.829 14 D CB -0.291 40.559 40.800 0.083 0.000 0.961 14 D HN 0.202 nan 8.370 nan 0.000 0.460 15 I N 0.784 121.337 120.570 -0.029 0.000 2.226 15 I HA -0.258 3.911 4.170 -0.003 0.000 0.245 15 I C 2.216 178.285 176.117 -0.081 0.000 1.100 15 I CA 1.144 62.416 61.300 -0.046 0.000 1.374 15 I CB -0.110 37.863 38.000 -0.046 0.000 1.057 15 I HN -0.056 nan 8.210 nan 0.000 0.413 16 K N 0.440 120.795 120.400 -0.075 0.000 2.097 16 K HA -0.250 4.068 4.320 -0.003 0.000 0.206 16 K C 2.058 178.602 176.600 -0.094 0.000 1.049 16 K CA 1.600 57.836 56.287 -0.086 0.000 0.933 16 K CB -0.202 32.262 32.500 -0.060 0.000 0.717 16 K HN 0.366 nan 8.250 nan 0.000 0.442 17 E N 1.084 121.242 120.200 -0.070 0.000 2.072 17 E HA -0.204 4.144 4.350 -0.003 0.000 0.191 17 E C 2.056 178.600 176.600 -0.092 0.000 0.985 17 E CA 0.709 57.068 56.400 -0.068 0.000 0.801 17 E CB 0.025 29.702 29.700 -0.038 0.000 0.750 17 E HN 0.133 nan 8.360 nan 0.000 0.452 18 L N 0.935 122.108 121.223 -0.085 0.000 2.046 18 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 18 L C 2.199 178.976 176.870 -0.156 0.000 1.077 18 L CA 1.534 56.322 54.840 -0.087 0.000 0.747 18 L CB -0.335 41.691 42.059 -0.055 0.000 0.896 18 L HN 0.225 nan 8.230 nan 0.000 0.432 19 L N -0.794 120.294 121.223 -0.224 0.000 2.093 19 L HA -0.208 4.131 4.340 -0.003 0.000 0.208 19 L C 2.493 179.136 176.870 -0.379 0.000 1.085 19 L CA 1.356 55.958 54.840 -0.398 0.000 0.755 19 L CB -0.571 41.128 42.059 -0.600 0.000 0.904 19 L HN 0.227 nan 8.230 nan 0.000 0.435 20 K N -0.853 119.367 120.400 -0.301 0.000 2.217 20 K HA -0.063 4.255 4.320 -0.003 0.000 0.202 20 K C 1.933 178.214 176.600 -0.532 0.000 1.051 20 K CA 1.432 57.505 56.287 -0.356 0.000 0.952 20 K CB -0.054 32.340 32.500 -0.177 0.000 0.736 20 K HN 0.286 nan 8.250 nan 0.000 0.453 21 T N 0.560 114.902 114.554 -0.354 0.000 2.983 21 T HA 0.051 4.400 4.350 -0.003 0.000 0.250 21 T C 1.416 176.033 174.700 -0.139 0.000 1.037 21 T CA 0.638 62.610 62.100 -0.213 0.000 1.142 21 T CB 0.232 69.054 68.868 -0.078 0.000 0.876 21 T HN -0.009 nan 8.240 nan 0.000 0.455 22 K N 0.439 120.767 120.400 -0.120 0.000 2.354 22 K HA 0.308 4.626 4.320 -0.003 0.000 0.194 22 K C -0.028 176.757 176.600 0.309 0.000 1.038 22 K CA -0.179 56.178 56.287 0.116 0.000 1.052 22 K CB -0.150 32.399 32.500 0.082 0.000 0.861 22 K HN 0.361 nan 8.250 nan 0.000 0.535 23 F N 0.292 120.336 119.950 0.156 0.000 3.091 23 F HA -0.261 4.265 4.527 -0.001 0.000 0.288 23 F C 0.844 176.862 175.800 0.364 0.000 0.907 23 F CA 0.457 58.635 58.000 0.297 0.000 1.028 23 F CB -2.679 36.441 39.000 0.200 0.000 1.022 23 F HN 0.153 nan 8.300 nan 0.000 0.665 24 C N -2.417 117.062 119.300 0.297 0.000 2.353 24 C HA 0.244 4.703 4.460 -0.003 0.000 0.338 24 C C 2.167 177.285 174.990 0.213 0.000 1.343 24 C CA -0.275 58.890 59.018 0.244 0.000 1.760 24 C CB -1.642 26.176 27.740 0.130 0.000 2.111 24 C HN 0.648 nan 8.230 nan 0.000 0.576 25 H N 2.663 121.832 119.070 0.165 0.000 2.289 25 H HA -0.093 4.461 4.556 -0.003 0.000 0.296 25 H C -0.435 174.991 175.328 0.164 0.000 1.091 25 H CA 2.033 58.166 56.048 0.142 0.000 1.274 25 H CB -1.619 28.227 29.762 0.140 0.000 1.364 25 H HN 0.418 nan 8.280 nan 0.000 0.490 26 P HA -0.157 nan 4.420 nan 0.000 0.215 26 P C 1.888 179.311 177.300 0.204 0.000 1.157 26 P CA 1.134 64.403 63.100 0.282 0.000 0.874 26 P CB -0.151 31.743 31.700 0.323 0.000 0.790 27 I N -1.908 118.769 120.570 0.177 0.000 2.493 27 I HA -0.211 3.957 4.170 -0.003 0.000 0.254 27 I C 1.789 177.951 176.117 0.075 0.000 1.160 27 I CA 1.240 62.604 61.300 0.107 0.000 1.445 27 I CB -0.113 37.939 38.000 0.087 0.000 1.086 27 I HN -0.123 nan 8.210 nan 0.000 0.433 28 M N -0.418 119.240 119.600 0.097 0.000 2.175 28 M HA -0.113 4.366 4.480 -0.003 0.000 0.264 28 M C 2.292 178.660 176.300 0.112 0.000 1.063 28 M CA 1.328 56.676 55.300 0.079 0.000 1.119 28 M CB -1.087 31.558 32.600 0.077 0.000 1.377 28 M HN 0.123 nan 8.290 nan 0.000 0.415 29 V N -0.107 119.901 119.914 0.157 0.000 2.358 29 V HA -0.231 3.888 4.120 -0.003 0.000 0.246 29 V C 2.558 178.772 176.094 0.200 0.000 1.047 29 V CA 1.703 64.126 62.300 0.204 0.000 1.035 29 V CB -0.777 31.183 31.823 0.228 0.000 0.658 29 V HN 0.442 nan 8.190 nan 0.000 0.452 30 R N -0.295 120.297 120.500 0.153 0.000 2.081 30 R HA -0.168 4.171 4.340 -0.003 0.000 0.235 30 R C 2.297 178.580 176.300 -0.029 0.000 1.131 30 R CA 1.693 57.862 56.100 0.115 0.000 0.960 30 R CB -0.349 29.957 30.300 0.010 0.000 0.856 30 R HN 0.436 nan 8.270 nan 0.000 0.436 31 L N 0.369 121.555 121.223 -0.060 0.000 1.989 31 L HA -0.050 4.288 4.340 -0.003 0.000 0.211 31 L C 2.196 179.001 176.870 -0.109 0.000 1.071 31 L CA 2.444 57.181 54.840 -0.173 0.000 0.749 31 L CB -1.046 40.861 42.059 -0.253 0.000 0.890 31 L HN 0.296 nan 8.230 nan 0.000 0.431 32 G N -0.805 108.016 108.800 0.036 0.000 2.440 32 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.218 32 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.218 32 G C 1.502 176.512 174.900 0.184 0.000 1.154 32 G CA 0.754 45.938 45.100 0.140 0.000 0.767 32 G HN 0.741 nan 8.290 nan 0.000 0.552 33 W N 0.790 122.100 121.300 0.017 0.000 2.388 33 W HA -0.054 4.604 4.660 -0.003 0.000 0.294 33 W C 1.862 178.475 176.519 0.156 0.000 1.212 33 W CA 1.107 58.480 57.345 0.046 0.000 1.271 33 W CB -0.476 29.017 29.460 0.054 0.000 1.126 33 W HN 0.414 nan 8.180 nan 0.000 0.535 34 H N -0.191 118.646 119.070 -0.388 0.000 2.547 34 H HA -0.108 4.446 4.556 -0.002 0.000 0.272 34 H C 1.434 176.573 175.328 -0.315 0.000 0.989 34 H CA 1.070 56.771 56.048 -0.578 0.000 1.214 34 H CB 0.135 29.634 29.762 -0.437 0.000 1.389 34 H HN 0.176 nan 8.280 nan 0.000 0.577 35 D N 0.532 120.907 120.400 -0.042 0.000 2.149 35 D HA -0.028 4.611 4.640 -0.003 0.000 0.206 35 D C 2.312 178.615 176.300 0.004 0.000 0.967 35 D CA 1.028 55.039 54.000 0.020 0.000 0.848 35 D CB -0.008 40.907 40.800 0.190 0.000 0.998 35 D HN 0.259 nan 8.370 nan 0.000 0.474 36 A N 0.064 122.907 122.820 0.038 0.000 1.930 36 A HA 0.099 4.417 4.320 -0.003 0.000 0.217 36 A C 2.262 179.865 177.584 0.031 0.000 1.175 36 A CA 1.637 53.706 52.037 0.054 0.000 0.627 36 A CB -1.102 17.957 19.000 0.099 0.000 0.815 36 A HN 0.325 nan 8.150 nan 0.000 0.443 37 G N -0.392 108.346 108.800 -0.103 0.000 2.586 37 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.215 37 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.215 37 G C 1.314 176.066 174.900 -0.246 0.000 1.128 37 G CA 1.574 46.515 45.100 -0.264 0.000 0.774 37 G HN 0.695 nan 8.290 nan 0.000 0.543 38 T N -3.143 111.317 114.554 -0.157 0.000 3.144 38 T HA 0.161 4.509 4.350 -0.003 0.000 0.249 38 T C 0.706 175.394 174.700 -0.020 0.000 1.089 38 T CA -0.709 61.322 62.100 -0.116 0.000 0.989 38 T CB -0.257 68.553 68.868 -0.096 0.000 0.992 38 T HN 0.150 nan 8.240 nan 0.000 0.540 39 Y N 3.097 123.345 120.300 -0.087 0.000 2.610 39 Y HA 0.371 4.920 4.550 -0.003 0.000 0.332 39 Y C 0.007 175.884 175.900 -0.038 0.000 1.201 39 Y CA -1.072 57.001 58.100 -0.045 0.000 1.465 39 Y CB 0.324 38.778 38.460 -0.009 0.000 1.283 39 Y HN 0.151 nan 8.280 nan 0.000 0.563 40 N N 5.495 123.729 118.700 -0.777 0.000 2.531 40 N HA 0.105 4.843 4.740 -0.003 0.000 0.268 40 N C 0.225 175.162 175.510 -0.955 0.000 1.023 40 N CA -0.512 52.149 53.050 -0.647 0.000 0.896 40 N CB 1.063 39.366 38.487 -0.307 0.000 1.233 40 N HN 0.857 nan 8.380 nan 0.000 0.512 41 K N 2.411 122.300 120.400 -0.852 0.000 2.360 41 K HA -0.069 4.249 4.320 -0.003 0.000 0.201 41 K C 0.280 176.772 176.600 -0.179 0.000 1.046 41 K CA 1.349 57.371 56.287 -0.442 0.000 0.945 41 K CB -0.025 32.432 32.500 -0.073 0.000 0.750 41 K HN 0.395 nan 8.250 nan 0.000 0.464 42 N N 0.469 119.064 118.700 -0.175 0.000 2.463 42 N HA 0.127 4.865 4.740 -0.003 0.000 0.181 42 N C -0.193 175.277 175.510 -0.067 0.000 1.078 42 N CA 0.185 53.185 53.050 -0.084 0.000 0.902 42 N CB 0.186 38.633 38.487 -0.067 0.000 0.970 42 N HN 0.157 nan 8.380 nan 0.000 0.451 43 I N 0.811 121.320 120.570 -0.100 0.000 2.321 43 I HA 0.114 4.282 4.170 -0.003 0.000 0.291 43 I C 0.452 176.573 176.117 0.007 0.000 0.998 43 I CA -0.353 60.917 61.300 -0.049 0.000 1.227 43 I CB 1.806 39.766 38.000 -0.068 0.000 1.368 43 I HN -0.069 nan 8.210 nan 0.000 0.466 44 E N 3.264 123.486 120.200 0.037 0.000 2.086 44 E HA -0.065 4.284 4.350 -0.003 0.000 0.190 44 E C -0.109 176.560 176.600 0.115 0.000 0.975 44 E CA 0.897 57.344 56.400 0.078 0.000 0.813 44 E CB 0.057 29.794 29.700 0.061 0.000 0.768 44 E HN 0.554 nan 8.360 nan 0.000 0.457 45 E N -0.296 119.963 120.200 0.097 0.000 2.354 45 E HA 0.177 4.526 4.350 -0.003 0.000 0.269 45 E C -0.916 175.788 176.600 0.174 0.000 1.036 45 E CA -0.242 56.238 56.400 0.134 0.000 0.876 45 E CB 0.261 30.017 29.700 0.094 0.000 1.009 45 E HN 0.125 nan 8.360 nan 0.000 0.416 46 W N 5.072 126.399 121.300 0.045 0.000 2.365 46 W HA 0.376 5.034 4.660 -0.002 0.000 0.316 46 W C -1.739 174.798 176.519 0.030 0.000 1.164 46 W CA -2.070 55.301 57.345 0.043 0.000 1.204 46 W CB 1.268 30.747 29.460 0.032 0.000 1.213 46 W HN 0.476 nan 8.180 nan 0.000 0.539 47 P HA 0.005 nan 4.420 nan 0.000 0.268 47 P C 0.497 177.560 177.300 -0.396 0.000 1.329 47 P CA 0.492 63.012 63.100 -0.966 0.000 0.899 47 P CB 0.823 31.714 31.700 -1.348 0.000 1.378 48 Q N 1.263 120.948 119.800 -0.191 0.000 2.197 48 Q HA -0.172 4.167 4.340 -0.003 0.000 0.207 48 Q C 2.280 178.230 176.000 -0.084 0.000 0.984 48 Q CA 1.779 57.517 55.803 -0.109 0.000 0.869 48 Q CB -0.871 27.836 28.738 -0.052 0.000 0.906 48 Q HN 0.449 nan 8.270 nan 0.000 0.426 49 R N -0.086 120.387 120.500 -0.044 0.000 2.285 49 R HA 0.109 4.448 4.340 -0.003 0.000 0.213 49 R C 0.863 177.184 176.300 0.035 0.000 1.068 49 R CA 0.701 56.801 56.100 0.001 0.000 1.004 49 R CB -0.589 29.798 30.300 0.145 0.000 0.873 49 R HN 0.133 nan 8.270 nan 0.000 0.467 50 G N 0.147 108.931 108.800 -0.027 0.000 2.645 50 G HA2 0.093 4.051 3.960 -0.003 0.000 0.239 50 G HA3 0.093 4.051 3.960 -0.003 0.000 0.239 50 G C 0.280 175.233 174.900 0.088 0.000 1.331 50 G CA -0.158 44.934 45.100 -0.013 0.000 0.890 50 G HN 1.063 nan 8.290 nan 0.000 0.572 51 G N -1.941 106.905 108.800 0.077 0.000 2.548 51 G HA2 0.442 4.401 3.960 -0.003 0.000 0.208 51 G HA3 0.442 4.401 3.960 -0.003 0.000 0.208 51 G C 0.587 175.507 174.900 0.034 0.000 1.308 51 G CA 1.145 46.292 45.100 0.079 0.000 0.924 51 G HN 2.615 nan 8.290 nan 0.000 0.540 52 A N 0.622 123.456 122.820 0.023 0.000 2.897 52 A HA 0.483 4.802 4.320 -0.003 0.000 0.287 52 A C 1.025 178.632 177.584 0.038 0.000 1.748 52 A CA 1.171 53.229 52.037 0.034 0.000 1.397 52 A CB -1.183 17.816 19.000 -0.002 0.000 1.049 52 A HN 1.858 nan 8.150 nan 0.000 0.592 53 N N 0.341 119.079 118.700 0.064 0.000 2.167 53 N HA 0.265 5.003 4.740 -0.003 0.000 0.234 53 N C 0.767 176.315 175.510 0.063 0.000 1.312 53 N CA 0.441 53.557 53.050 0.110 0.000 0.861 53 N CB -0.045 38.471 38.487 0.048 0.000 1.217 53 N HN 0.909 nan 8.380 nan 0.000 0.504 54 G N 0.456 109.279 108.800 0.040 0.000 2.155 54 G HA2 -0.386 3.573 3.960 -0.003 0.000 0.257 54 G HA3 -0.386 3.573 3.960 -0.003 0.000 0.257 54 G C 1.126 176.007 174.900 -0.032 0.000 0.983 54 G CA 0.965 46.042 45.100 -0.038 0.000 0.676 54 G HN 0.849 nan 8.290 nan 0.000 0.528 55 S N -0.753 114.964 115.700 0.029 0.000 2.423 55 S HA 0.056 4.525 4.470 -0.003 0.000 0.231 55 S C 2.137 176.759 174.600 0.036 0.000 1.014 55 S CA 1.434 59.672 58.200 0.063 0.000 0.965 55 S CB -0.100 63.133 63.200 0.055 0.000 0.785 55 S HN 1.009 nan 8.310 nan 0.000 0.495 56 L N 3.089 124.352 121.223 0.068 0.000 2.447 56 L HA 0.018 4.357 4.340 -0.003 0.000 0.225 56 L C 2.390 179.237 176.870 -0.038 0.000 1.148 56 L CA 1.417 56.260 54.840 0.006 0.000 0.808 56 L CB -0.730 41.315 42.059 -0.022 0.000 0.928 56 L HN 0.552 nan 8.230 nan 0.000 0.448 57 R N -1.848 118.599 120.500 -0.088 0.000 2.235 57 R HA -0.053 4.285 4.340 -0.003 0.000 0.213 57 R C 0.225 176.286 176.300 -0.399 0.000 1.059 57 R CA 0.214 56.147 56.100 -0.278 0.000 0.997 57 R CB -0.621 29.251 30.300 -0.714 0.000 0.884 57 R HN 0.249 nan 8.270 nan 0.000 0.462 58 F N 1.558 121.447 119.950 -0.102 0.000 2.384 58 F HA 0.091 4.616 4.527 -0.003 0.000 0.338 58 F C 1.427 177.169 175.800 -0.096 0.000 1.103 58 F CA -0.839 57.100 58.000 -0.101 0.000 1.157 58 F CB 1.257 40.196 39.000 -0.100 0.000 1.167 58 F HN -0.077 nan 8.300 nan 0.000 0.529 59 D N 1.620 122.110 120.400 0.149 0.000 2.133 59 D HA -0.206 4.432 4.640 -0.003 0.000 0.195 59 D C 2.143 178.455 176.300 0.020 0.000 0.997 59 D CA 1.382 55.416 54.000 0.056 0.000 0.840 59 D CB -0.099 40.734 40.800 0.055 0.000 0.947 59 D HN 0.326 nan 8.370 nan 0.000 0.452 60 V N 0.112 120.042 119.914 0.027 0.000 2.332 60 V HA -0.233 3.886 4.120 -0.003 0.000 0.248 60 V C 2.125 178.151 176.094 -0.114 0.000 1.055 60 V CA 2.554 64.852 62.300 -0.003 0.000 1.038 60 V CB -0.355 31.464 31.823 -0.007 0.000 0.651 60 V HN 0.310 nan 8.190 nan 0.000 0.450 61 E N -0.874 119.189 120.200 -0.229 0.000 2.170 61 E HA -0.043 4.306 4.350 -0.003 0.000 0.191 61 E C 2.163 178.467 176.600 -0.492 0.000 0.981 61 E CA 0.638 56.633 56.400 -0.674 0.000 0.830 61 E CB -0.066 29.407 29.700 -0.378 0.000 0.775 61 E HN 0.659 nan 8.360 nan 0.000 0.470 62 L N 0.777 121.883 121.223 -0.195 0.000 2.191 62 L HA -0.145 4.193 4.340 -0.003 0.000 0.212 62 L C 2.136 178.979 176.870 -0.046 0.000 1.103 62 L CA 1.036 55.815 54.840 -0.102 0.000 0.769 62 L CB -0.146 41.881 42.059 -0.054 0.000 0.908 62 L HN 0.006 nan 8.230 nan 0.000 0.438 63 K N -1.206 119.177 120.400 -0.029 0.000 2.486 63 K HA 0.020 4.339 4.320 -0.003 0.000 0.194 63 K C 0.209 176.898 176.600 0.148 0.000 1.033 63 K CA -0.001 56.319 56.287 0.055 0.000 1.004 63 K CB -0.121 32.418 32.500 0.065 0.000 0.798 63 K HN 0.463 nan 8.250 nan 0.000 0.495 64 H N -0.727 118.345 119.070 0.003 0.000 2.871 64 H HA -0.037 4.517 4.556 -0.003 0.000 0.355 64 H C 1.597 176.934 175.328 0.014 0.000 1.092 64 H CA -0.336 55.709 56.048 -0.004 0.000 1.420 64 H CB 1.081 30.826 29.762 -0.029 0.000 1.400 64 H HN 0.217 nan 8.280 nan 0.000 0.604 65 G N 2.088 110.963 108.800 0.126 0.000 2.469 65 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.219 65 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.219 65 G C 1.735 176.711 174.900 0.126 0.000 1.150 65 G CA 0.781 45.940 45.100 0.098 0.000 0.763 65 G HN 0.712 nan 8.290 nan 0.000 0.561 66 A N 0.547 123.441 122.820 0.123 0.000 2.121 66 A HA 0.007 4.326 4.320 -0.003 0.000 0.218 66 A C 1.883 179.613 177.584 0.244 0.000 1.154 66 A CA 1.324 53.452 52.037 0.152 0.000 0.679 66 A CB -0.164 18.831 19.000 -0.009 0.000 0.795 66 A HN 0.348 nan 8.150 nan 0.000 0.458 67 N N 0.220 119.028 118.700 0.180 0.000 2.251 67 N HA 0.255 4.993 4.740 -0.003 0.000 0.217 67 N C 0.242 175.806 175.510 0.089 0.000 1.124 67 N CA 0.583 53.729 53.050 0.160 0.000 0.843 67 N CB 0.112 38.644 38.487 0.074 0.000 1.024 67 N HN 0.408 nan 8.380 nan 0.000 0.501 68 A N 0.068 122.949 122.820 0.101 0.000 2.566 68 A HA 0.401 4.719 4.320 -0.003 0.000 0.245 68 A C 1.510 179.125 177.584 0.053 0.000 1.056 68 A CA 0.902 52.982 52.037 0.072 0.000 0.757 68 A CB -0.378 18.671 19.000 0.081 0.000 0.979 68 A HN 0.474 nan 8.150 nan 0.000 0.508 69 G N 1.316 110.136 108.800 0.034 0.000 2.234 69 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.260 69 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.260 69 G C 0.844 175.749 174.900 0.008 0.000 0.987 69 G CA 0.518 45.633 45.100 0.025 0.000 0.625 69 G HN 0.803 nan 8.290 nan 0.000 0.532 70 L N 0.450 121.668 121.223 -0.008 0.000 2.362 70 L HA 0.023 4.362 4.340 -0.003 0.000 0.219 70 L C 2.817 179.657 176.870 -0.050 0.000 1.134 70 L CA 1.227 56.039 54.840 -0.047 0.000 0.807 70 L CB -0.442 41.569 42.059 -0.080 0.000 0.927 70 L HN 0.296 nan 8.230 nan 0.000 0.447 71 V N 0.433 120.331 119.914 -0.025 0.000 2.568 71 V HA -0.277 3.842 4.120 -0.003 0.000 0.253 71 V C 2.190 178.284 176.094 0.001 0.000 1.072 71 V CA 1.849 64.140 62.300 -0.015 0.000 1.084 71 V CB -0.388 31.435 31.823 0.000 0.000 0.676 71 V HN 0.551 nan 8.190 nan 0.000 0.469 72 N N 0.629 119.333 118.700 0.007 0.000 2.120 72 N HA -0.132 4.607 4.740 -0.003 0.000 0.188 72 N C 1.912 177.435 175.510 0.023 0.000 1.024 72 N CA 1.721 54.785 53.050 0.022 0.000 0.852 72 N CB -0.336 38.169 38.487 0.030 0.000 1.003 72 N HN 0.607 nan 8.380 nan 0.000 0.424 73 A N 1.430 124.251 122.820 0.002 0.000 1.898 73 A HA -0.097 4.222 4.320 -0.003 0.000 0.216 73 A C 2.277 179.867 177.584 0.011 0.000 1.181 73 A CA 0.882 52.918 52.037 -0.003 0.000 0.620 73 A CB -0.727 18.244 19.000 -0.049 0.000 0.819 73 A HN 0.239 nan 8.150 nan 0.000 0.442 74 L N 0.531 121.749 121.223 -0.009 0.000 2.012 74 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 74 L C 1.814 178.748 176.870 0.107 0.000 1.073 74 L CA 2.501 57.382 54.840 0.068 0.000 0.748 74 L CB -0.795 41.286 42.059 0.036 0.000 0.891 74 L HN 0.333 nan 8.230 nan 0.000 0.431 75 N N -0.260 118.480 118.700 0.066 0.000 2.149 75 N HA -0.178 4.560 4.740 -0.003 0.000 0.188 75 N C 1.889 177.439 175.510 0.067 0.000 1.019 75 N CA 1.751 54.840 53.050 0.066 0.000 0.857 75 N CB -0.472 38.043 38.487 0.047 0.000 0.997 75 N HN 0.400 nan 8.380 nan 0.000 0.426 76 L N 0.112 121.372 121.223 0.062 0.000 2.141 76 L HA -0.043 4.295 4.340 -0.003 0.000 0.209 76 L C 1.904 178.813 176.870 0.065 0.000 1.094 76 L CA 0.701 55.574 54.840 0.056 0.000 0.763 76 L CB -0.177 41.912 42.059 0.050 0.000 0.908 76 L HN 0.140 nan 8.230 nan 0.000 0.437 77 L N -1.363 119.918 121.223 0.096 0.000 2.375 77 L HA -0.044 4.294 4.340 -0.003 0.000 0.215 77 L C 2.507 179.438 176.870 0.103 0.000 1.108 77 L CA 0.115 55.024 54.840 0.115 0.000 0.830 77 L CB -0.366 41.809 42.059 0.193 0.000 0.959 77 L HN 0.102 nan 8.230 nan 0.000 0.457 78 K N 0.809 121.282 120.400 0.121 0.000 2.059 78 K HA -0.189 4.130 4.320 -0.003 0.000 0.212 78 K C -0.235 176.390 176.600 0.042 0.000 1.050 78 K CA 1.848 58.200 56.287 0.107 0.000 0.927 78 K CB -1.442 31.127 32.500 0.115 0.000 0.714 78 K HN 0.235 nan 8.250 nan 0.000 0.447 79 P HA -0.097 nan 4.420 nan 0.000 0.218 79 P C 1.487 178.773 177.300 -0.022 0.000 1.148 79 P CA 1.138 64.239 63.100 0.001 0.000 0.822 79 P CB 0.008 31.713 31.700 0.009 0.000 0.784 80 I N -0.833 119.745 120.570 0.013 0.000 2.233 80 I HA -0.197 3.972 4.170 -0.003 0.000 0.243 80 I C 2.392 178.535 176.117 0.042 0.000 1.093 80 I CA 1.163 62.496 61.300 0.055 0.000 1.380 80 I CB -0.453 37.609 38.000 0.104 0.000 1.067 80 I HN -0.138 nan 8.210 nan 0.000 0.413 81 K N 1.555 121.944 120.400 -0.019 0.000 2.074 81 K HA -0.237 4.082 4.320 -0.003 0.000 0.209 81 K C 1.554 178.075 176.600 -0.132 0.000 1.048 81 K CA 1.897 58.105 56.287 -0.130 0.000 0.926 81 K CB -0.349 31.947 32.500 -0.340 0.000 0.713 81 K HN 0.207 nan 8.250 nan 0.000 0.444 82 D N 0.358 120.690 120.400 -0.112 0.000 2.218 82 D HA -0.119 4.520 4.640 -0.003 0.000 0.204 82 D C 1.402 177.578 176.300 -0.206 0.000 0.976 82 D CA 0.995 54.925 54.000 -0.117 0.000 0.853 82 D CB 0.036 40.793 40.800 -0.073 0.000 0.939 82 D HN 0.392 nan 8.370 nan 0.000 0.481 83 K N -0.473 119.707 120.400 -0.366 0.000 2.296 83 K HA -0.050 4.268 4.320 -0.003 0.000 0.200 83 K C -0.036 176.031 176.600 -0.888 0.000 1.048 83 K CA 0.548 56.414 56.287 -0.703 0.000 0.966 83 K CB 0.231 32.070 32.500 -1.101 0.000 0.754 83 K HN 0.245 nan 8.250 nan 0.000 0.466 84 Y N 0.173 120.427 120.300 -0.077 0.000 2.426 84 Y HA 0.093 4.641 4.550 -0.003 0.000 0.325 84 Y C 0.994 176.842 175.900 -0.086 0.000 0.989 84 Y CA -0.901 57.153 58.100 -0.077 0.000 1.284 84 Y CB 1.455 39.864 38.460 -0.085 0.000 1.104 84 Y HN -0.044 nan 8.280 nan 0.000 0.481 85 S N 0.143 115.863 115.700 0.034 0.000 2.481 85 S HA -0.079 4.389 4.470 -0.003 0.000 0.231 85 S C 1.764 176.378 174.600 0.023 0.000 0.996 85 S CA 0.862 59.068 58.200 0.010 0.000 0.942 85 S CB -0.137 63.064 63.200 0.002 0.000 0.768 85 S HN 0.875 nan 8.310 nan 0.000 0.520 86 G N 0.570 109.400 108.800 0.049 0.000 2.985 86 G HA2 0.364 4.323 3.960 -0.003 0.000 0.209 86 G HA3 0.364 4.323 3.960 -0.003 0.000 0.209 86 G C 0.061 174.978 174.900 0.029 0.000 1.165 86 G CA -0.127 44.993 45.100 0.035 0.000 0.776 86 G HN 0.416 nan 8.290 nan 0.000 0.541 87 V N 2.044 121.966 119.914 0.014 0.000 2.370 87 V HA 0.402 4.520 4.120 -0.003 0.000 0.283 87 V C 0.594 176.628 176.094 -0.099 0.000 1.023 87 V CA -0.701 61.577 62.300 -0.038 0.000 0.857 87 V CB 1.165 32.950 31.823 -0.063 0.000 0.985 87 V HN 0.316 nan 8.190 nan 0.000 0.443 88 T N 1.367 115.872 114.554 -0.083 0.000 2.899 88 T HA 0.344 4.692 4.350 -0.003 0.000 0.284 88 T C 0.844 175.408 174.700 -0.228 0.000 1.004 88 T CA -0.204 61.833 62.100 -0.105 0.000 1.043 88 T CB 0.730 69.581 68.868 -0.029 0.000 1.013 88 T HN 0.413 nan 8.240 nan 0.000 0.518 89 Y N 1.051 121.159 120.300 -0.319 0.000 2.224 89 Y HA 0.026 4.574 4.550 -0.003 0.000 0.289 89 Y C 2.942 178.303 175.900 -0.898 0.000 1.146 89 Y CA 1.529 59.211 58.100 -0.697 0.000 1.182 89 Y CB -0.969 37.013 38.460 -0.796 0.000 0.983 89 Y HN 0.873 nan 8.280 nan 0.000 0.524 90 A N 0.236 122.867 122.820 -0.316 0.000 1.873 90 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 90 A C 1.921 179.451 177.584 -0.090 0.000 1.193 90 A CA 2.312 54.239 52.037 -0.183 0.000 0.629 90 A CB -0.805 18.154 19.000 -0.069 0.000 0.826 90 A HN 0.352 nan 8.150 nan 0.000 0.447 91 D N -0.782 119.585 120.400 -0.055 0.000 2.117 91 D HA -0.089 4.550 4.640 -0.003 0.000 0.198 91 D C 1.852 178.204 176.300 0.087 0.000 0.982 91 D CA 1.035 55.093 54.000 0.096 0.000 0.828 91 D CB -0.393 40.469 40.800 0.104 0.000 0.967 91 D HN 0.278 nan 8.370 nan 0.000 0.464 92 L N 0.131 121.317 121.223 -0.061 0.000 2.042 92 L HA -0.126 4.212 4.340 -0.003 0.000 0.210 92 L C 2.138 179.121 176.870 0.190 0.000 1.076 92 L CA 1.502 56.330 54.840 -0.019 0.000 0.749 92 L CB -0.768 41.216 42.059 -0.125 0.000 0.893 92 L HN 0.061 nan 8.230 nan 0.000 0.432 93 F N -1.254 118.750 119.950 0.090 0.000 2.102 93 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 93 F C 2.535 178.405 175.800 0.118 0.000 1.105 93 F CA 0.472 58.531 58.000 0.097 0.000 1.239 93 F CB -0.280 38.774 39.000 0.090 0.000 0.991 93 F HN 0.171 nan 8.300 nan 0.000 0.474 94 Q N 0.134 120.135 119.800 0.336 0.000 2.167 94 Q HA -0.148 4.191 4.340 -0.003 0.000 0.202 94 Q C 2.203 178.391 176.000 0.314 0.000 0.970 94 Q CA 0.889 56.862 55.803 0.284 0.000 0.855 94 Q CB -0.802 28.060 28.738 0.207 0.000 0.911 94 Q HN 0.399 nan 8.270 nan 0.000 0.438 95 L N 0.697 122.115 121.223 0.325 0.000 2.056 95 L HA -0.038 4.301 4.340 -0.003 0.000 0.207 95 L C 2.087 179.031 176.870 0.124 0.000 1.078 95 L CA 2.040 57.009 54.840 0.214 0.000 0.749 95 L CB -0.888 41.153 42.059 -0.030 0.000 0.901 95 L HN 0.113 nan 8.230 nan 0.000 0.433 96 A N -1.500 121.398 122.820 0.130 0.000 1.902 96 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 96 A C 2.525 180.172 177.584 0.105 0.000 1.181 96 A CA 1.989 54.084 52.037 0.096 0.000 0.623 96 A CB -1.134 17.940 19.000 0.122 0.000 0.818 96 A HN 0.561 nan 8.150 nan 0.000 0.443 97 S N -0.430 115.370 115.700 0.167 0.000 2.345 97 S HA -0.017 4.451 4.470 -0.003 0.000 0.220 97 S C 2.238 176.928 174.600 0.150 0.000 1.031 97 S CA 1.625 59.947 58.200 0.202 0.000 0.996 97 S CB -0.554 62.818 63.200 0.286 0.000 0.882 97 S HN 0.846 nan 8.310 nan 0.000 0.445 98 A N 0.565 123.460 122.820 0.125 0.000 1.908 98 A HA -0.070 4.249 4.320 -0.003 0.000 0.218 98 A C 2.384 179.918 177.584 -0.084 0.000 1.181 98 A CA 2.348 54.339 52.037 -0.077 0.000 0.627 98 A CB -1.617 17.379 19.000 -0.006 0.000 0.818 98 A HN 0.610 nan 8.150 nan 0.000 0.445 99 T N 0.291 114.837 114.554 -0.013 0.000 2.746 99 T HA -0.007 4.341 4.350 -0.003 0.000 0.267 99 T C 2.212 176.893 174.700 -0.033 0.000 1.039 99 T CA 1.505 63.585 62.100 -0.034 0.000 1.142 99 T CB -0.453 68.397 68.868 -0.030 0.000 0.866 99 T HN 0.609 nan 8.240 nan 0.000 0.444 100 A N 1.782 124.600 122.820 -0.004 0.000 1.883 100 A HA -0.069 4.250 4.320 -0.003 0.000 0.217 100 A C 2.253 179.878 177.584 0.068 0.000 1.186 100 A CA 1.162 53.230 52.037 0.052 0.000 0.624 100 A CB -0.696 18.360 19.000 0.092 0.000 0.822 100 A HN 0.388 nan 8.150 nan 0.000 0.444 101 I N -0.198 120.329 120.570 -0.072 0.000 2.163 101 I HA -0.247 3.921 4.170 -0.003 0.000 0.243 101 I C 2.484 178.411 176.117 -0.318 0.000 1.085 101 I CA 2.124 63.240 61.300 -0.306 0.000 1.347 101 I CB -1.391 36.272 38.000 -0.562 0.000 1.044 101 I HN 0.587 nan 8.210 nan 0.000 0.408 102 E N 0.769 120.827 120.200 -0.236 0.000 2.051 102 E HA -0.219 4.129 4.350 -0.003 0.000 0.192 102 E C 2.011 178.578 176.600 -0.054 0.000 0.991 102 E CA 1.082 57.381 56.400 -0.169 0.000 0.799 102 E CB 0.138 29.757 29.700 -0.135 0.000 0.748 102 E HN 0.290 nan 8.360 nan 0.000 0.449 103 E N -0.108 120.097 120.200 0.009 0.000 2.265 103 E HA -0.132 4.216 4.350 -0.003 0.000 0.196 103 E C 1.565 178.240 176.600 0.124 0.000 0.996 103 E CA 0.917 57.367 56.400 0.082 0.000 0.832 103 E CB -0.029 29.740 29.700 0.116 0.000 0.756 103 E HN 0.341 nan 8.360 nan 0.000 0.491 104 A N -0.238 122.652 122.820 0.118 0.000 2.238 104 A HA 0.303 4.621 4.320 -0.003 0.000 0.208 104 A C 1.571 179.211 177.584 0.092 0.000 1.177 104 A CA 0.971 53.047 52.037 0.065 0.000 0.804 104 A CB -0.107 18.955 19.000 0.103 0.000 0.823 104 A HN 0.251 nan 8.150 nan 0.000 0.482 105 G N -2.069 106.773 108.800 0.070 0.000 2.159 105 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.227 105 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.227 105 G C 0.715 175.714 174.900 0.165 0.000 0.986 105 G CA 0.216 45.392 45.100 0.125 0.000 0.651 105 G HN 1.286 nan 8.290 nan 0.000 0.523 106 G N 0.165 108.899 108.800 -0.111 0.000 2.563 106 G HA2 0.692 4.650 3.960 -0.003 0.000 0.283 106 G HA3 0.692 4.650 3.960 -0.003 0.000 0.283 106 G C -1.498 173.062 174.900 -0.566 0.000 1.309 106 G CA -0.383 44.344 45.100 -0.622 0.000 1.022 106 G HN 0.302 nan 8.290 nan 0.000 0.501 107 P HA 0.176 nan 4.420 nan 0.000 0.274 107 P C -0.693 176.417 177.300 -0.316 0.000 1.246 107 P CA -0.423 62.416 63.100 -0.435 0.000 0.795 107 P CB 1.053 32.462 31.700 -0.485 0.000 1.006 108 K N 2.248 122.550 120.400 -0.163 0.000 2.349 108 K HA 0.240 4.559 4.320 -0.003 0.000 0.288 108 K C -0.144 176.361 176.600 -0.158 0.000 1.058 108 K CA -0.401 55.802 56.287 -0.139 0.000 0.953 108 K CB -0.271 32.186 32.500 -0.072 0.000 0.997 108 K HN 0.395 nan 8.250 nan 0.000 0.477 109 I N 7.597 128.050 120.570 -0.195 0.000 2.371 109 I HA 0.143 4.312 4.170 -0.003 0.000 0.290 109 I C -1.606 174.438 176.117 -0.123 0.000 1.028 109 I CA -2.201 58.982 61.300 -0.195 0.000 1.345 109 I CB 1.175 38.992 38.000 -0.305 0.000 1.407 109 I HN 0.505 nan 8.210 nan 0.000 0.501 110 P HA 0.119 nan 4.420 nan 0.000 0.256 110 P C -0.665 176.569 177.300 -0.110 0.000 1.688 110 P CA -0.011 63.036 63.100 -0.088 0.000 1.162 110 P CB 0.228 31.878 31.700 -0.083 0.000 1.870 111 M N 3.203 122.738 119.600 -0.109 0.000 2.409 111 M HA 0.368 4.846 4.480 -0.003 0.000 0.329 111 M C 0.781 176.910 176.300 -0.286 0.000 1.180 111 M CA -0.382 54.793 55.300 -0.208 0.000 1.053 111 M CB 1.905 34.402 32.600 -0.171 0.000 1.586 111 M HN 0.250 nan 8.290 nan 0.000 0.461 112 K N 0.760 120.851 120.400 -0.515 0.000 2.477 112 K HA 0.735 5.053 4.320 -0.003 0.000 0.255 112 K C -1.841 174.278 176.600 -0.802 0.000 0.952 112 K CA -0.752 55.239 56.287 -0.494 0.000 0.826 112 K CB 2.032 34.277 32.500 -0.426 0.000 1.331 112 K HN 0.455 nan 8.250 nan 0.000 0.437 113 Y N -0.927 119.135 120.300 -0.397 0.000 2.773 113 Y HA 0.578 5.127 4.550 -0.003 0.000 0.323 113 Y C 1.013 176.522 175.900 -0.651 0.000 1.183 113 Y CA -0.201 57.623 58.100 -0.460 0.000 1.144 113 Y CB 2.570 40.691 38.460 -0.565 0.000 1.340 113 Y HN 0.909 nan 8.280 nan 0.000 0.531 114 G N 0.387 109.038 108.800 -0.248 0.000 2.159 114 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.170 114 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.170 114 G C -0.372 174.531 174.900 0.004 0.000 1.007 114 G CA -0.839 44.292 45.100 0.053 0.000 0.672 114 G HN 0.428 nan 8.290 nan 0.000 0.507 115 R N 0.131 120.493 120.500 -0.229 0.000 2.570 115 R HA 0.393 4.731 4.340 -0.003 0.000 0.277 115 R C 0.483 176.670 176.300 -0.189 0.000 1.039 115 R CA -0.031 55.792 56.100 -0.462 0.000 1.065 115 R CB 1.023 31.071 30.300 -0.420 0.000 0.964 115 R HN 0.092 nan 8.270 nan 0.000 0.428 116 V N 3.133 122.930 119.914 -0.195 0.000 2.567 116 V HA 0.060 4.179 4.120 -0.003 0.000 0.289 116 V C 0.189 176.367 176.094 0.141 0.000 1.049 116 V CA -0.404 61.847 62.300 -0.083 0.000 0.969 116 V CB 1.521 33.165 31.823 -0.298 0.000 0.995 116 V HN 0.639 nan 8.190 nan 0.000 0.471 117 D N 1.969 122.469 120.400 0.167 0.000 2.210 117 D HA 0.407 5.045 4.640 -0.003 0.000 0.249 117 D C 0.025 176.546 176.300 0.369 0.000 1.062 117 D CA -0.104 54.029 54.000 0.222 0.000 0.891 117 D CB 1.872 42.759 40.800 0.146 0.000 1.186 117 D HN 0.458 nan 8.370 nan 0.000 0.432 118 V N 0.338 120.422 119.914 0.283 0.000 3.185 118 V HA 0.371 4.490 4.120 -0.003 0.000 0.305 118 V C 1.250 177.492 176.094 0.246 0.000 1.090 118 V CA -0.043 62.380 62.300 0.205 0.000 1.107 118 V CB 0.893 32.704 31.823 -0.021 0.000 1.061 118 V HN 0.748 nan 8.190 nan 0.000 0.480 119 T N -2.295 112.388 114.554 0.215 0.000 2.971 119 T HA 0.327 4.675 4.350 -0.003 0.000 0.252 119 T C 0.347 175.143 174.700 0.160 0.000 1.022 119 T CA -0.063 62.166 62.100 0.214 0.000 0.980 119 T CB 0.145 69.105 68.868 0.152 0.000 1.044 119 T HN 0.711 nan 8.240 nan 0.000 0.501 120 E N 1.697 121.895 120.200 -0.004 0.000 2.266 120 E HA 0.333 4.681 4.350 -0.003 0.000 0.268 120 E C -2.270 173.966 176.600 -0.607 0.000 0.879 120 E CA -2.648 53.572 56.400 -0.299 0.000 0.762 120 E CB 2.307 31.902 29.700 -0.175 0.000 1.199 120 E HN -0.072 nan 8.360 nan 0.000 0.422 121 P HA -0.116 nan 4.420 nan 0.000 0.225 121 P C 0.404 177.491 177.300 -0.355 0.000 1.148 121 P CA 0.973 63.522 63.100 -0.918 0.000 0.779 121 P CB 0.565 31.767 31.700 -0.829 0.000 0.780 122 E N 0.037 120.070 120.200 -0.278 0.000 2.338 122 E HA -0.116 4.232 4.350 -0.003 0.000 0.197 122 E C 1.963 178.487 176.600 -0.126 0.000 1.007 122 E CA 0.866 57.172 56.400 -0.158 0.000 0.849 122 E CB -0.569 29.055 29.700 -0.126 0.000 0.774 122 E HN 0.462 nan 8.360 nan 0.000 0.506 123 Q N -0.705 119.010 119.800 -0.141 0.000 2.425 123 Q HA 0.107 4.446 4.340 -0.003 0.000 0.204 123 Q C -0.003 175.928 176.000 -0.114 0.000 0.933 123 Q CA -0.148 55.575 55.803 -0.132 0.000 0.939 123 Q CB 0.353 29.000 28.738 -0.151 0.000 1.044 123 Q HN 0.193 nan 8.270 nan 0.000 0.513 124 C N 3.425 122.684 119.300 -0.069 0.000 2.676 124 C HA 0.188 4.647 4.460 -0.003 0.000 0.416 124 C C -1.448 173.527 174.990 -0.025 0.000 1.299 124 C CA -1.332 57.671 59.018 -0.026 0.000 2.048 124 C CB -0.111 27.631 27.740 0.004 0.000 2.713 124 C HN 0.331 nan 8.230 nan 0.000 0.624 125 P HA 0.140 nan 4.420 nan 0.000 0.274 125 P C -0.302 177.036 177.300 0.063 0.000 1.237 125 P CA 0.048 63.145 63.100 -0.005 0.000 0.793 125 P CB 0.473 32.161 31.700 -0.020 0.000 0.977 126 E N 1.153 121.358 120.200 0.008 0.000 2.409 126 E HA 0.019 4.368 4.350 -0.003 0.000 0.257 126 E C -0.200 176.344 176.600 -0.094 0.000 1.150 126 E CA -0.282 56.106 56.400 -0.020 0.000 0.942 126 E CB 0.563 30.229 29.700 -0.057 0.000 0.979 126 E HN 0.539 nan 8.360 nan 0.000 0.447 127 E N -0.323 119.660 120.200 -0.363 0.000 2.390 127 E HA 0.322 4.670 4.350 -0.003 0.000 0.261 127 E C 0.363 176.794 176.600 -0.282 0.000 1.076 127 E CA 0.528 56.529 56.400 -0.665 0.000 0.905 127 E CB 0.094 29.172 29.700 -1.037 0.000 0.984 127 E HN 0.756 nan 8.360 nan 0.000 0.427 128 G N 3.331 112.007 108.800 -0.206 0.000 2.192 128 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.193 128 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.193 128 G C 0.814 175.666 174.900 -0.080 0.000 0.999 128 G CA 0.237 45.272 45.100 -0.108 0.000 0.659 128 G HN 0.589 nan 8.290 nan 0.000 0.503 129 R N -0.457 119.978 120.500 -0.108 0.000 2.276 129 R HA 0.353 4.692 4.340 -0.003 0.000 0.196 129 R C 0.989 177.181 176.300 -0.179 0.000 0.961 129 R CA 0.145 56.170 56.100 -0.125 0.000 1.024 129 R CB 0.164 30.388 30.300 -0.127 0.000 0.940 129 R HN 0.365 nan 8.270 nan 0.000 0.480 130 L N 2.700 123.799 121.223 -0.207 0.000 2.379 130 L HA 0.324 4.662 4.340 -0.003 0.000 0.269 130 L C -1.855 174.970 176.870 -0.075 0.000 1.084 130 L CA -2.238 52.425 54.840 -0.294 0.000 0.802 130 L CB 0.770 42.522 42.059 -0.512 0.000 1.175 130 L HN -0.112 nan 8.230 nan 0.000 0.448 131 P HA 0.100 nan 4.420 nan 0.000 0.272 131 P C -1.427 176.097 177.300 0.374 0.000 1.230 131 P CA -0.380 62.889 63.100 0.280 0.000 0.788 131 P CB 0.962 32.847 31.700 0.307 0.000 0.949 132 D N 0.380 121.108 120.400 0.547 0.000 2.163 132 D HA 0.311 4.950 4.640 -0.003 0.000 0.248 132 D C 0.862 177.292 176.300 0.217 0.000 1.035 132 D CA -0.511 53.634 54.000 0.242 0.000 0.872 132 D CB 2.010 42.821 40.800 0.020 0.000 1.183 132 D HN 0.322 nan 8.370 nan 0.000 0.445 133 A N 1.387 124.293 122.820 0.142 0.000 2.072 133 A HA 0.204 4.523 4.320 -0.003 0.000 0.216 133 A C 1.279 178.781 177.584 -0.136 0.000 1.156 133 A CA 0.788 52.765 52.037 -0.099 0.000 0.701 133 A CB 0.158 18.816 19.000 -0.571 0.000 0.816 133 A HN 0.518 nan 8.150 nan 0.000 0.458 134 G N 1.240 110.131 108.800 0.151 0.000 4.959 134 G HA2 0.490 4.449 3.960 -0.003 0.000 0.297 134 G HA3 0.490 4.449 3.960 -0.003 0.000 0.297 134 G C -2.170 172.819 174.900 0.148 0.000 1.351 134 G CA -0.693 44.561 45.100 0.257 0.000 1.016 134 G HN 0.337 nan 8.290 nan 0.000 0.592 135 P HA 0.320 nan 4.420 nan 0.000 0.276 135 P C -1.744 175.567 177.300 0.018 0.000 1.261 135 P CA -1.218 61.839 63.100 -0.072 0.000 0.800 135 P CB 2.252 33.765 31.700 -0.312 0.000 1.066 136 P HA -0.041 nan 4.420 nan 0.000 0.218 136 P C 0.265 177.599 177.300 0.056 0.000 1.149 136 P CA 1.003 64.128 63.100 0.041 0.000 0.817 136 P CB 0.179 31.898 31.700 0.031 0.000 0.785 137 S N 0.197 115.936 115.700 0.065 0.000 2.130 137 S HA 0.318 4.787 4.470 -0.003 0.000 0.165 137 S C -1.996 172.684 174.600 0.134 0.000 1.677 137 S CA -1.003 57.250 58.200 0.088 0.000 1.227 137 S CB 1.342 64.589 63.200 0.079 0.000 1.115 137 S HN -0.046 nan 8.310 nan 0.000 0.452 138 P HA -0.241 nan 4.420 nan 0.000 0.216 138 P C 1.587 179.028 177.300 0.234 0.000 1.167 138 P CA 1.661 64.874 63.100 0.188 0.000 0.914 138 P CB 0.205 31.994 31.700 0.150 0.000 0.793 139 A N -0.797 122.154 122.820 0.219 0.000 1.883 139 A HA -0.288 4.030 4.320 -0.003 0.000 0.217 139 A C 2.426 180.126 177.584 0.194 0.000 1.186 139 A CA 2.228 54.441 52.037 0.294 0.000 0.624 139 A CB -1.547 17.553 19.000 0.167 0.000 0.822 139 A HN 0.163 nan 8.150 nan 0.000 0.444 140 Q N -0.675 119.195 119.800 0.117 0.000 2.119 140 Q HA -0.189 4.150 4.340 -0.003 0.000 0.201 140 Q C 1.915 177.977 176.000 0.104 0.000 0.972 140 Q CA 2.125 57.970 55.803 0.070 0.000 0.847 140 Q CB -0.632 28.146 28.738 0.066 0.000 0.903 140 Q HN 0.855 nan 8.270 nan 0.000 0.433 141 H N -0.324 118.791 119.070 0.074 0.000 2.353 141 H HA -0.092 4.462 4.556 -0.003 0.000 0.300 141 H C 1.756 177.154 175.328 0.118 0.000 1.090 141 H CA 1.545 57.644 56.048 0.085 0.000 1.327 141 H CB 0.083 29.904 29.762 0.098 0.000 1.383 141 H HN 0.309 nan 8.280 nan 0.000 0.508 142 L N 0.269 121.540 121.223 0.079 0.000 2.083 142 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 142 L C 2.997 179.900 176.870 0.056 0.000 1.083 142 L CA 1.140 56.036 54.840 0.093 0.000 0.752 142 L CB -0.339 41.756 42.059 0.060 0.000 0.899 142 L HN 0.265 nan 8.230 nan 0.000 0.433 143 R N -0.118 120.323 120.500 -0.098 0.000 2.075 143 R HA -0.139 4.200 4.340 -0.003 0.000 0.232 143 R C 1.919 178.005 176.300 -0.357 0.000 1.126 143 R CA 1.409 57.175 56.100 -0.557 0.000 0.963 143 R CB -0.356 29.528 30.300 -0.693 0.000 0.858 143 R HN 0.364 nan 8.270 nan 0.000 0.435 144 D N 0.221 120.535 120.400 -0.144 0.000 2.123 144 D HA -0.135 4.503 4.640 -0.003 0.000 0.196 144 D C 1.962 178.233 176.300 -0.049 0.000 0.992 144 D CA 1.171 55.141 54.000 -0.051 0.000 0.833 144 D CB -0.147 40.647 40.800 -0.009 0.000 0.954 144 D HN 0.036 nan 8.370 nan 0.000 0.455 145 V N 0.117 119.962 119.914 -0.114 0.000 2.302 145 V HA -0.152 3.967 4.120 -0.003 0.000 0.243 145 V C 2.134 178.168 176.094 -0.101 0.000 1.036 145 V CA 1.152 63.364 62.300 -0.146 0.000 1.020 145 V CB -0.530 31.132 31.823 -0.269 0.000 0.657 145 V HN 0.036 nan 8.190 nan 0.000 0.453 146 F N -1.330 118.614 119.950 -0.010 0.000 2.259 146 F HA -0.060 4.466 4.527 -0.003 0.000 0.298 146 F C 2.334 178.268 175.800 0.223 0.000 1.088 146 F CA 1.034 59.089 58.000 0.092 0.000 1.358 146 F CB -0.583 38.448 39.000 0.052 0.000 1.040 146 F HN 0.114 nan 8.300 nan 0.000 0.505 147 Y N 0.251 120.671 120.300 0.201 0.000 2.274 147 Y HA -0.128 4.420 4.550 -0.002 0.000 0.290 147 Y C 2.540 178.480 175.900 0.067 0.000 1.145 147 Y CA 0.696 58.871 58.100 0.125 0.000 1.203 147 Y CB -1.036 37.483 38.460 0.099 0.000 0.984 147 Y HN 0.049 nan 8.280 nan 0.000 0.533 148 R N 0.103 120.715 120.500 0.187 0.000 2.120 148 R HA -0.152 4.186 4.340 -0.003 0.000 0.234 148 R C 1.783 178.077 176.300 -0.009 0.000 1.123 148 R CA 1.246 57.372 56.100 0.044 0.000 0.975 148 R CB -0.187 30.100 30.300 -0.022 0.000 0.866 148 R HN 0.300 nan 8.270 nan 0.000 0.446 149 M N -1.104 118.541 119.600 0.075 0.000 2.558 149 M HA 0.092 4.571 4.480 -0.003 0.000 0.255 149 M C 0.993 177.467 176.300 0.290 0.000 1.113 149 M CA 1.043 56.456 55.300 0.188 0.000 1.097 149 M CB 0.705 33.422 32.600 0.195 0.000 1.426 149 M HN 0.476 nan 8.290 nan 0.000 0.488 150 G N 1.294 110.219 108.800 0.207 0.000 2.131 150 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.223 150 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.223 150 G C -0.102 174.895 174.900 0.163 0.000 0.990 150 G CA -0.387 44.818 45.100 0.175 0.000 0.671 150 G HN 0.363 nan 8.290 nan 0.000 0.521 151 L N 0.724 122.086 121.223 0.231 0.000 2.360 151 L HA 0.558 4.896 4.340 -0.003 0.000 0.271 151 L C 0.711 177.730 176.870 0.248 0.000 1.057 151 L CA -1.017 53.956 54.840 0.221 0.000 0.803 151 L CB 1.171 43.415 42.059 0.308 0.000 1.207 151 L HN 0.420 nan 8.230 nan 0.000 0.445 152 N N -0.761 118.023 118.700 0.141 0.000 2.604 152 N HA 0.178 4.916 4.740 -0.003 0.000 0.297 152 N C 0.107 175.718 175.510 0.167 0.000 1.266 152 N CA -0.692 52.445 53.050 0.144 0.000 0.961 152 N CB 0.395 38.898 38.487 0.026 0.000 1.166 152 N HN 0.368 nan 8.380 nan 0.000 0.601 153 D N -0.578 119.953 120.400 0.218 0.000 2.123 153 D HA -0.180 4.459 4.640 -0.003 0.000 0.196 153 D C 1.426 177.601 176.300 -0.209 0.000 0.992 153 D CA 1.401 55.536 54.000 0.225 0.000 0.833 153 D CB -0.114 40.916 40.800 0.383 0.000 0.954 153 D HN 0.688 nan 8.370 nan 0.000 0.455 154 K N 0.769 120.837 120.400 -0.553 0.000 2.032 154 K HA -0.188 4.131 4.320 -0.003 0.000 0.209 154 K C 1.844 178.219 176.600 -0.375 0.000 1.048 154 K CA 1.380 57.076 56.287 -0.985 0.000 0.927 154 K CB 0.028 32.105 32.500 -0.706 0.000 0.712 154 K HN 0.068 nan 8.250 nan 0.000 0.441 155 E N 0.471 120.541 120.200 -0.217 0.000 2.110 155 E HA -0.154 4.195 4.350 -0.003 0.000 0.193 155 E C 2.023 178.475 176.600 -0.246 0.000 0.988 155 E CA 1.292 57.599 56.400 -0.155 0.000 0.804 155 E CB -0.062 29.596 29.700 -0.069 0.000 0.745 155 E HN 0.359 nan 8.360 nan 0.000 0.458 156 I N 0.362 120.718 120.570 -0.355 0.000 2.179 156 I HA -0.268 3.901 4.170 -0.003 0.000 0.242 156 I C 2.214 177.979 176.117 -0.587 0.000 1.088 156 I CA 0.872 61.725 61.300 -0.744 0.000 1.357 156 I CB -0.190 37.329 38.000 -0.800 0.000 1.051 156 I HN 0.017 nan 8.210 nan 0.000 0.409 157 V N 0.887 120.584 119.914 -0.361 0.000 2.307 157 V HA -0.241 3.877 4.120 -0.003 0.000 0.245 157 V C 2.701 178.941 176.094 0.244 0.000 1.045 157 V CA 1.886 64.140 62.300 -0.076 0.000 1.024 157 V CB -1.024 30.826 31.823 0.045 0.000 0.651 157 V HN 0.474 nan 8.190 nan 0.000 0.449 158 A N -0.071 122.891 122.820 0.237 0.000 1.883 158 A HA -0.172 4.147 4.320 -0.003 0.000 0.217 158 A C 2.212 179.998 177.584 0.337 0.000 1.186 158 A CA 1.884 54.105 52.037 0.305 0.000 0.624 158 A CB -0.613 18.423 19.000 0.060 0.000 0.822 158 A HN 0.499 nan 8.150 nan 0.000 0.444 159 L N -0.373 120.844 121.223 -0.010 0.000 2.141 159 L HA -0.130 4.209 4.340 -0.003 0.000 0.209 159 L C 2.673 179.390 176.870 -0.255 0.000 1.094 159 L CA 1.219 55.987 54.840 -0.120 0.000 0.763 159 L CB -0.331 41.542 42.059 -0.311 0.000 0.908 159 L HN 0.299 nan 8.230 nan 0.000 0.437 160 S N 0.098 115.577 115.700 -0.368 0.000 2.442 160 S HA -0.111 4.358 4.470 -0.003 0.000 0.236 160 S C 1.984 175.951 174.600 -1.055 0.000 1.007 160 S CA 1.028 58.817 58.200 -0.685 0.000 0.965 160 S CB -0.412 62.528 63.200 -0.434 0.000 0.773 160 S HN 0.624 nan 8.310 nan 0.000 0.504 161 G N 1.029 109.500 108.800 -0.547 0.000 2.535 161 G HA2 0.008 3.967 3.960 -0.003 0.000 0.218 161 G HA3 0.008 3.967 3.960 -0.003 0.000 0.218 161 G C 1.316 175.801 174.900 -0.692 0.000 1.122 161 G CA 0.657 45.273 45.100 -0.808 0.000 0.769 161 G HN 0.558 nan 8.290 nan 0.000 0.549 162 A N 0.045 122.605 122.820 -0.432 0.000 2.172 162 A HA -0.009 4.309 4.320 -0.003 0.000 0.216 162 A C 1.745 179.081 177.584 -0.413 0.000 1.154 162 A CA 0.938 52.835 52.037 -0.234 0.000 0.701 162 A CB -0.665 18.320 19.000 -0.025 0.000 0.789 162 A HN 0.616 nan 8.150 nan 0.000 0.465 163 H N -1.620 116.876 119.070 -0.957 0.000 2.567 163 H HA -0.038 4.516 4.556 -0.002 0.000 0.276 163 H C 1.975 176.895 175.328 -0.681 0.000 1.016 163 H CA 0.663 55.975 56.048 -1.225 0.000 1.186 163 H CB 0.179 28.704 29.762 -2.062 0.000 1.351 163 H HN 0.483 nan 8.280 nan 0.000 0.605 164 T N 0.267 114.566 114.554 -0.424 0.000 3.072 164 T HA 0.024 4.373 4.350 -0.003 0.000 0.266 164 T C 0.571 175.270 174.700 -0.002 0.000 1.127 164 T CA 0.235 62.224 62.100 -0.184 0.000 1.107 164 T CB -0.040 68.596 68.868 -0.387 0.000 0.910 164 T HN 0.163 nan 8.240 nan 0.000 0.513 165 L N 1.210 122.443 121.223 0.017 0.000 2.307 165 L HA 0.620 4.959 4.340 -0.003 0.000 0.284 165 L C 1.002 178.051 176.870 0.298 0.000 1.023 165 L CA -0.298 54.662 54.840 0.200 0.000 0.810 165 L CB 1.424 43.612 42.059 0.216 0.000 1.231 165 L HN 0.406 nan 8.230 nan 0.000 0.423 166 G N 3.262 112.344 108.800 0.470 0.000 2.615 166 G HA2 -0.151 3.808 3.960 -0.003 0.000 0.218 166 G HA3 -0.151 3.808 3.960 -0.003 0.000 0.218 166 G C -0.861 174.203 174.900 0.275 0.000 1.339 166 G CA -0.165 45.168 45.100 0.388 0.000 0.884 166 G HN 0.891 nan 8.290 nan 0.000 0.559 167 R N -1.902 118.687 120.500 0.148 0.000 2.762 167 R HA 0.791 5.129 4.340 -0.003 0.000 0.271 167 R C -0.844 175.387 176.300 -0.114 0.000 1.038 167 R CA -0.292 55.730 56.100 -0.130 0.000 0.906 167 R CB 1.115 31.149 30.300 -0.444 0.000 1.259 167 R HN 1.280 nan 8.270 nan 0.000 0.457 168 S N -0.418 115.076 115.700 -0.345 0.000 2.537 168 S HA 0.604 5.072 4.470 -0.003 0.000 0.301 168 S C -0.920 173.609 174.600 -0.119 0.000 1.092 168 S CA -0.836 57.261 58.200 -0.173 0.000 1.048 168 S CB 1.071 64.125 63.200 -0.244 0.000 1.053 168 S HN 0.497 nan 8.310 nan 0.000 0.501 169 R N 3.202 123.684 120.500 -0.030 0.000 2.561 169 R HA 0.381 4.719 4.340 -0.003 0.000 0.297 169 R C -1.951 174.346 176.300 -0.005 0.000 0.969 169 R CA -2.130 53.949 56.100 -0.034 0.000 0.879 169 R CB 1.677 31.961 30.300 -0.026 0.000 1.178 169 R HN 0.445 nan 8.270 nan 0.000 0.445 170 P HA -0.164 nan 4.420 nan 0.000 0.225 170 P C -0.150 177.131 177.300 -0.033 0.000 1.148 170 P CA 1.249 64.324 63.100 -0.041 0.000 0.779 170 P CB 0.208 31.872 31.700 -0.060 0.000 0.780 171 D N -2.165 118.223 120.400 -0.019 0.000 2.340 171 D HA 0.022 4.661 4.640 -0.003 0.000 0.220 171 D C 1.852 178.157 176.300 0.008 0.000 1.039 171 D CA 0.068 54.062 54.000 -0.010 0.000 0.866 171 D CB 0.056 40.850 40.800 -0.010 0.000 0.913 171 D HN 0.106 nan 8.370 nan 0.000 0.523 172 R N 0.059 120.573 120.500 0.023 0.000 1.792 172 R HA 0.152 4.490 4.340 -0.003 0.000 0.139 172 R C 2.110 178.457 176.300 0.079 0.000 2.091 172 R CA 0.739 56.868 56.100 0.050 0.000 1.697 172 R CB -0.484 29.851 30.300 0.059 0.000 1.340 172 R HN 0.186 nan 8.270 nan 0.000 0.481 173 S N -0.422 115.357 115.700 0.132 0.000 2.428 173 S HA 0.045 4.513 4.470 -0.003 0.000 0.230 173 S C 1.455 176.144 174.600 0.148 0.000 1.014 173 S CA 1.117 59.448 58.200 0.219 0.000 0.957 173 S CB 0.400 63.822 63.200 0.371 0.000 0.784 173 S HN 0.746 nan 8.310 nan 0.000 0.499 174 G N -0.591 108.236 108.800 0.045 0.000 2.195 174 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.224 174 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.224 174 G C -0.234 174.519 174.900 -0.245 0.000 0.990 174 G CA -0.171 44.846 45.100 -0.137 0.000 0.639 174 G HN 0.488 nan 8.290 nan 0.000 0.514 175 W N 0.586 121.870 121.300 -0.025 0.000 2.448 175 W HA 0.616 5.274 4.660 -0.002 0.000 0.339 175 W C 0.875 177.326 176.519 -0.114 0.000 1.124 175 W CA 0.765 58.077 57.345 -0.055 0.000 1.262 175 W CB 1.394 30.831 29.460 -0.038 0.000 1.251 175 W HN 1.261 nan 8.180 nan 0.000 0.597 176 G N 1.372 110.243 108.800 0.118 0.000 2.699 176 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.686 176 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.686 176 G C -0.842 174.026 174.900 -0.053 0.000 1.301 176 G CA -1.212 43.867 45.100 -0.035 0.000 0.816 176 G HN 0.460 nan 8.290 nan 0.000 0.595 177 K N 1.810 122.164 120.400 -0.075 0.000 2.126 177 K HA 0.401 4.720 4.320 -0.003 0.000 0.257 177 K C -1.072 175.484 176.600 -0.072 0.000 1.007 177 K CA -1.167 55.081 56.287 -0.065 0.000 0.928 177 K CB 1.446 33.909 32.500 -0.061 0.000 1.013 177 K HN 0.323 nan 8.250 nan 0.000 0.473 178 P HA -0.208 nan 4.420 nan 0.000 0.219 178 P C -0.578 176.685 177.300 -0.062 0.000 1.146 178 P CA 1.625 64.692 63.100 -0.056 0.000 0.808 178 P CB 0.167 31.840 31.700 -0.045 0.000 0.779 179 E N -2.430 117.732 120.200 -0.063 0.000 2.417 179 E HA 0.466 4.815 4.350 -0.003 0.000 0.280 179 E C -1.205 175.359 176.600 -0.060 0.000 1.112 179 E CA -0.945 55.417 56.400 -0.063 0.000 0.863 179 E CB 1.004 30.677 29.700 -0.045 0.000 1.346 179 E HN -0.034 nan 8.360 nan 0.000 0.443 180 T N -2.292 112.230 114.554 -0.053 0.000 2.787 180 T HA 0.358 4.706 4.350 -0.003 0.000 0.297 180 T C 0.611 175.259 174.700 -0.086 0.000 1.221 180 T CA -0.362 61.698 62.100 -0.067 0.000 1.006 180 T CB 1.448 70.297 68.868 -0.031 0.000 1.328 180 T HN 0.771 nan 8.240 nan 0.000 0.509 181 K N -0.119 120.157 120.400 -0.206 0.000 2.211 181 K HA -0.119 4.200 4.320 -0.003 0.000 0.204 181 K C 1.209 177.715 176.600 -0.157 0.000 1.047 181 K CA 1.471 57.616 56.287 -0.238 0.000 0.935 181 K CB -0.678 31.598 32.500 -0.374 0.000 0.728 181 K HN 0.715 nan 8.250 nan 0.000 0.452 182 Y N 1.725 122.077 120.300 0.087 0.000 2.519 182 Y HA -0.037 4.513 4.550 -0.001 0.000 0.287 182 Y C 2.300 178.392 175.900 0.321 0.000 1.128 182 Y CA 0.849 59.065 58.100 0.194 0.000 1.282 182 Y CB 0.469 39.063 38.460 0.224 0.000 1.027 182 Y HN 0.377 nan 8.280 nan 0.000 0.551 183 T N -3.350 111.362 114.554 0.263 0.000 2.975 183 T HA 0.033 4.382 4.350 -0.003 0.000 0.261 183 T C 1.415 176.182 174.700 0.113 0.000 0.984 183 T CA -0.194 62.012 62.100 0.178 0.000 0.911 183 T CB -0.109 68.682 68.868 -0.128 0.000 1.127 183 T HN 0.306 nan 8.240 nan 0.000 0.514 184 K N 1.423 121.864 120.400 0.068 0.000 2.360 184 K HA -0.042 4.277 4.320 -0.003 0.000 0.201 184 K C 0.483 177.113 176.600 0.049 0.000 1.046 184 K CA 1.441 57.748 56.287 0.034 0.000 0.940 184 K CB -0.093 32.409 32.500 0.004 0.000 0.748 184 K HN 0.240 nan 8.250 nan 0.000 0.465 185 D N 0.678 121.127 120.400 0.082 0.000 2.571 185 D HA 0.157 4.795 4.640 -0.003 0.000 0.239 185 D C 0.762 177.107 176.300 0.075 0.000 1.267 185 D CA 0.522 54.559 54.000 0.060 0.000 0.823 185 D CB 0.921 41.744 40.800 0.038 0.000 1.056 185 D HN 0.398 nan 8.370 nan 0.000 0.494 186 G N 2.694 111.584 108.800 0.151 0.000 2.547 186 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.271 186 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.271 186 G C -2.096 172.903 174.900 0.165 0.000 1.209 186 G CA -0.454 44.763 45.100 0.196 0.000 0.959 186 G HN 0.191 nan 8.290 nan 0.000 0.563 187 P HA 0.425 nan 4.420 nan 0.000 0.274 187 P C 1.085 178.388 177.300 0.005 0.000 1.264 187 P CA 1.748 64.659 63.100 -0.314 0.000 0.795 187 P CB -0.139 30.869 31.700 -1.153 0.000 1.064 188 G N -0.540 108.288 108.800 0.047 0.000 2.562 188 G HA2 -0.006 3.953 3.960 -0.003 0.000 0.250 188 G HA3 -0.006 3.953 3.960 -0.003 0.000 0.250 188 G C -0.234 174.764 174.900 0.164 0.000 1.269 188 G CA -0.086 45.153 45.100 0.231 0.000 0.919 188 G HN 0.750 nan 8.290 nan 0.000 0.574 189 A N 2.292 125.207 122.820 0.157 0.000 2.396 189 A HA 0.671 4.990 4.320 -0.003 0.000 0.279 189 A C -0.796 176.838 177.584 0.084 0.000 1.165 189 A CA -0.069 52.028 52.037 0.100 0.000 0.824 189 A CB -0.023 19.023 19.000 0.078 0.000 1.100 189 A HN 0.794 nan 8.150 nan 0.000 0.516 190 P HA 0.465 nan 4.420 nan 0.000 0.273 190 P C 0.494 177.791 177.300 -0.005 0.000 1.250 190 P CA 0.956 64.087 63.100 0.051 0.000 0.793 190 P CB 0.690 32.420 31.700 0.049 0.000 1.011 191 G N -1.635 107.141 108.800 -0.039 0.000 2.525 191 G HA2 0.443 4.401 3.960 -0.003 0.000 0.685 191 G HA3 0.443 4.401 3.960 -0.003 0.000 0.685 191 G C -0.184 174.628 174.900 -0.147 0.000 1.290 191 G CA 0.221 45.277 45.100 -0.074 0.000 0.915 191 G HN 1.100 nan 8.290 nan 0.000 0.548 192 G N -1.071 107.650 108.800 -0.132 0.000 2.760 192 G HA2 0.370 4.328 3.960 -0.003 0.000 0.246 192 G HA3 0.370 4.328 3.960 -0.003 0.000 0.246 192 G C -0.232 174.542 174.900 -0.211 0.000 1.359 192 G CA 1.006 46.003 45.100 -0.172 0.000 0.861 192 G HN 1.823 nan 8.290 nan 0.000 0.541 193 Q N -0.419 119.223 119.800 -0.263 0.000 2.304 193 Q HA 0.607 4.946 4.340 -0.003 0.000 0.270 193 Q C 0.382 176.128 176.000 -0.423 0.000 1.035 193 Q CA -0.123 55.513 55.803 -0.277 0.000 0.781 193 Q CB 1.478 30.077 28.738 -0.231 0.000 1.261 193 Q HN 1.349 nan 8.270 nan 0.000 0.444 194 S N 2.485 117.986 115.700 -0.331 0.000 2.672 194 S HA 0.351 4.819 4.470 -0.003 0.000 0.276 194 S C 0.474 174.969 174.600 -0.175 0.000 1.207 194 S CA -0.718 57.333 58.200 -0.249 0.000 1.002 194 S CB 0.617 63.734 63.200 -0.138 0.000 0.998 194 S HN 0.833 nan 8.310 nan 0.000 0.542 195 W N 0.965 122.258 121.300 -0.012 0.000 2.640 195 W HA 0.099 4.759 4.660 -0.001 0.000 0.268 195 W C 0.896 177.418 176.519 0.006 0.000 1.263 195 W CA 0.588 57.946 57.345 0.023 0.000 1.344 195 W CB -0.368 29.166 29.460 0.123 0.000 1.093 195 W HN 0.840 nan 8.180 nan 0.000 0.603 196 T N -4.006 110.701 114.554 0.256 0.000 2.916 196 T HA 0.668 5.016 4.350 -0.003 0.000 0.292 196 T C 0.824 175.501 174.700 -0.038 0.000 1.055 196 T CA -0.142 62.009 62.100 0.085 0.000 1.009 196 T CB 2.407 71.335 68.868 0.100 0.000 1.118 196 T HN -0.116 nan 8.240 nan 0.000 0.497 197 A N 0.671 123.324 122.820 -0.278 0.000 1.877 197 A HA 0.020 4.338 4.320 -0.003 0.000 0.216 197 A C 1.473 178.949 177.584 -0.180 0.000 1.186 197 A CA 0.948 52.618 52.037 -0.611 0.000 0.620 197 A CB -0.735 17.900 19.000 -0.609 0.000 0.822 197 A HN 0.850 nan 8.150 nan 0.000 0.443 198 Q N 0.951 120.684 119.800 -0.111 0.000 2.963 198 Q HA 0.078 4.417 4.340 -0.003 0.000 0.262 198 Q C 0.032 175.979 176.000 -0.088 0.000 1.318 198 Q CA -0.549 55.164 55.803 -0.151 0.000 1.089 198 Q CB -0.030 28.640 28.738 -0.113 0.000 1.424 198 Q HN 0.941 nan 8.270 nan 0.000 0.560 199 W N 1.408 122.702 121.300 -0.010 0.000 3.096 199 W HA 0.050 4.708 4.660 -0.003 0.000 0.241 199 W C -0.173 176.372 176.519 0.043 0.000 1.316 199 W CA -0.032 57.337 57.345 0.040 0.000 1.520 199 W CB -0.204 29.307 29.460 0.086 0.000 1.128 199 W HN 0.360 nan 8.180 nan 0.000 0.707 200 L N 0.736 121.808 121.223 -0.251 0.000 2.906 200 L HA 0.275 4.613 4.340 -0.003 0.000 0.255 200 L C 0.508 177.287 176.870 -0.152 0.000 1.166 200 L CA 0.132 54.831 54.840 -0.235 0.000 0.977 200 L CB 0.052 41.840 42.059 -0.452 0.000 1.313 200 L HN -0.257 nan 8.230 nan 0.000 0.549 201 K N 0.704 121.066 120.400 -0.065 0.000 2.274 201 K HA 0.256 4.574 4.320 -0.003 0.000 0.262 201 K C -1.298 175.358 176.600 0.092 0.000 0.961 201 K CA -0.662 55.631 56.287 0.010 0.000 0.833 201 K CB 1.430 33.923 32.500 -0.010 0.000 1.102 201 K HN -0.183 nan 8.250 nan 0.000 0.436 202 F N 5.878 125.846 119.950 0.029 0.000 2.375 202 F HA 0.208 4.733 4.527 -0.003 0.000 0.362 202 F C -0.454 175.485 175.800 0.231 0.000 1.129 202 F CA 0.112 58.144 58.000 0.054 0.000 1.154 202 F CB 0.324 39.281 39.000 -0.072 0.000 1.205 202 F HN 0.732 nan 8.300 nan 0.000 0.513 203 D N 2.681 123.074 120.400 -0.013 0.000 2.825 203 D HA 0.137 4.776 4.640 -0.003 0.000 0.327 203 D C -0.331 176.028 176.300 0.098 0.000 1.277 203 D CA -0.687 53.459 54.000 0.244 0.000 0.950 203 D CB 0.152 41.039 40.800 0.146 0.000 1.438 203 D HN 0.265 nan 8.370 nan 0.000 0.526 204 N N -0.609 118.182 118.700 0.151 0.000 2.370 204 N HA 0.007 4.746 4.740 -0.003 0.000 0.198 204 N C 0.417 175.951 175.510 0.040 0.000 1.156 204 N CA -0.031 53.027 53.050 0.012 0.000 0.839 204 N CB -0.016 38.541 38.487 0.116 0.000 0.989 204 N HN 0.219 nan 8.380 nan 0.000 0.468 205 S N 0.381 116.081 115.700 -0.000 0.000 2.400 205 S HA -0.177 4.292 4.470 -0.003 0.000 0.232 205 S C 1.271 175.859 174.600 -0.020 0.000 1.025 205 S CA 0.689 58.890 58.200 0.001 0.000 0.993 205 S CB -0.590 62.605 63.200 -0.008 0.000 0.808 205 S HN 0.614 nan 8.310 nan 0.000 0.478 206 Y N 1.767 121.913 120.300 -0.257 0.000 2.114 206 Y HA -0.268 4.280 4.550 -0.003 0.000 0.282 206 Y C 1.656 177.369 175.900 -0.311 0.000 1.165 206 Y CA 1.617 59.501 58.100 -0.359 0.000 1.148 206 Y CB -0.680 37.366 38.460 -0.689 0.000 0.972 206 Y HN 0.230 nan 8.280 nan 0.000 0.504 207 F N 0.632 120.524 119.950 -0.095 0.000 2.216 207 F HA -0.122 4.404 4.527 -0.002 0.000 0.300 207 F C 2.258 178.058 175.800 0.001 0.000 1.085 207 F CA 1.726 59.715 58.000 -0.019 0.000 1.326 207 F CB -0.528 38.528 39.000 0.093 0.000 1.027 207 F HN -0.009 nan 8.300 nan 0.000 0.497 208 K N 0.003 120.466 120.400 0.105 0.000 2.031 208 K HA -0.123 4.195 4.320 -0.003 0.000 0.205 208 K C 1.649 178.196 176.600 -0.089 0.000 1.049 208 K CA 1.491 57.783 56.287 0.008 0.000 0.939 208 K CB -0.305 32.206 32.500 0.018 0.000 0.717 208 K HN 0.146 nan 8.250 nan 0.000 0.438 209 D N 1.461 121.805 120.400 -0.093 0.000 2.097 209 D HA -0.150 4.489 4.640 -0.003 0.000 0.195 209 D C 1.983 178.198 176.300 -0.140 0.000 0.989 209 D CA 1.242 55.184 54.000 -0.098 0.000 0.827 209 D CB -0.277 40.491 40.800 -0.053 0.000 0.966 209 D HN 0.348 nan 8.370 nan 0.000 0.456 210 I N -1.062 119.378 120.570 -0.217 0.000 2.614 210 I HA -0.137 4.032 4.170 -0.003 0.000 0.258 210 I C 2.164 178.140 176.117 -0.236 0.000 1.189 210 I CA 1.216 62.403 61.300 -0.189 0.000 1.462 210 I CB -0.146 37.697 38.000 -0.261 0.000 1.092 210 I HN -0.139 nan 8.210 nan 0.000 0.442 211 K N 1.473 121.616 120.400 -0.429 0.000 2.099 211 K HA -0.062 4.257 4.320 -0.003 0.000 0.203 211 K C 1.998 178.385 176.600 -0.356 0.000 1.047 211 K CA 1.043 56.909 56.287 -0.702 0.000 0.963 211 K CB 0.009 31.787 32.500 -1.204 0.000 0.759 211 K HN 0.387 nan 8.250 nan 0.000 0.451 212 E N 0.650 120.705 120.200 -0.242 0.000 2.072 212 E HA -0.093 4.256 4.350 -0.003 0.000 0.191 212 E C -0.164 176.376 176.600 -0.100 0.000 0.985 212 E CA 0.506 56.820 56.400 -0.144 0.000 0.801 212 E CB 0.026 29.667 29.700 -0.099 0.000 0.750 212 E HN 0.185 nan 8.360 nan 0.000 0.452 213 R N 0.253 120.699 120.500 -0.089 0.000 3.158 213 R HA -0.236 4.102 4.340 -0.003 0.000 0.244 213 R C 0.820 177.101 176.300 -0.031 0.000 0.900 213 R CA 0.813 56.882 56.100 -0.052 0.000 0.618 213 R CB -1.361 28.909 30.300 -0.050 0.000 1.061 213 R HN 0.370 nan 8.270 nan 0.000 0.471 214 R N -1.340 119.147 120.500 -0.022 0.000 2.307 214 R HA 0.128 4.467 4.340 -0.003 0.000 0.200 214 R C 0.088 176.396 176.300 0.014 0.000 0.893 214 R CA -0.146 55.950 56.100 -0.007 0.000 1.042 214 R CB 0.491 30.785 30.300 -0.009 0.000 1.059 214 R HN 0.033 nan 8.270 nan 0.000 0.530 215 D N 2.465 122.881 120.400 0.026 0.000 2.427 215 D HA 0.008 4.647 4.640 -0.003 0.000 0.226 215 D C 0.530 176.864 176.300 0.056 0.000 1.076 215 D CA -0.518 53.520 54.000 0.063 0.000 0.849 215 D CB 1.362 42.229 40.800 0.112 0.000 1.052 215 D HN 0.358 nan 8.370 nan 0.000 0.515 216 E N 1.957 122.181 120.200 0.039 0.000 2.333 216 E HA -0.180 4.169 4.350 -0.003 0.000 0.198 216 E C 0.134 176.751 176.600 0.028 0.000 1.007 216 E CA 0.754 57.167 56.400 0.022 0.000 0.845 216 E CB 0.189 29.893 29.700 0.007 0.000 0.766 216 E HN 0.270 nan 8.360 nan 0.000 0.507 217 D N 0.271 120.713 120.400 0.070 0.000 2.340 217 D HA 0.077 4.716 4.640 -0.003 0.000 0.220 217 D C -0.288 176.086 176.300 0.123 0.000 1.039 217 D CA 0.200 54.253 54.000 0.090 0.000 0.866 217 D CB 0.254 41.109 40.800 0.092 0.000 0.913 217 D HN 0.119 nan 8.370 nan 0.000 0.523 218 L N 1.284 122.561 121.223 0.089 0.000 2.289 218 L HA 0.266 4.605 4.340 -0.003 0.000 0.285 218 L C -0.175 176.659 176.870 -0.059 0.000 1.049 218 L CA -0.905 53.949 54.840 0.024 0.000 0.804 218 L CB 1.207 43.286 42.059 0.033 0.000 1.195 218 L HN -0.105 nan 8.230 nan 0.000 0.428 219 L N 5.039 126.146 121.223 -0.194 0.000 2.397 219 L HA 0.523 4.862 4.340 -0.003 0.000 0.271 219 L C -0.575 176.187 176.870 -0.181 0.000 1.148 219 L CA 0.294 54.943 54.840 -0.319 0.000 0.825 219 L CB 1.107 42.713 42.059 -0.755 0.000 1.117 219 L HN 0.332 nan 8.230 nan 0.000 0.456 220 V N 6.462 126.333 119.914 -0.072 0.000 2.509 220 V HA 0.324 4.443 4.120 -0.003 0.000 0.289 220 V C -0.030 176.090 176.094 0.043 0.000 1.026 220 V CA -0.606 61.732 62.300 0.063 0.000 0.872 220 V CB 1.241 33.091 31.823 0.045 0.000 1.017 220 V HN 0.662 nan 8.190 nan 0.000 0.436 221 L N 5.539 126.809 121.223 0.078 0.000 2.439 221 L HA 0.347 4.686 4.340 -0.003 0.000 0.261 221 L C -1.258 175.588 176.870 -0.040 0.000 1.153 221 L CA -1.529 53.244 54.840 -0.112 0.000 0.808 221 L CB 0.919 42.865 42.059 -0.187 0.000 1.126 221 L HN 0.321 nan 8.230 nan 0.000 0.460 222 P HA -0.148 nan 4.420 nan 0.000 0.218 222 P C 1.359 178.694 177.300 0.058 0.000 1.148 222 P CA 1.314 64.423 63.100 0.016 0.000 0.822 222 P CB 0.033 31.751 31.700 0.030 0.000 0.784 223 T N -4.438 110.141 114.554 0.042 0.000 2.995 223 T HA -0.067 4.281 4.350 -0.003 0.000 0.269 223 T C 1.368 176.134 174.700 0.111 0.000 1.091 223 T CA 0.947 63.105 62.100 0.096 0.000 1.128 223 T CB -0.685 68.253 68.868 0.117 0.000 0.891 223 T HN 0.057 nan 8.240 nan 0.000 0.492 224 D N 2.014 122.507 120.400 0.156 0.000 2.120 224 D HA 0.113 4.751 4.640 -0.003 0.000 0.202 224 D C 2.537 178.929 176.300 0.153 0.000 0.972 224 D CA 1.282 55.404 54.000 0.204 0.000 0.837 224 D CB -0.527 40.447 40.800 0.290 0.000 0.989 224 D HN 0.516 nan 8.370 nan 0.000 0.469 225 A N 1.513 124.417 122.820 0.140 0.000 1.978 225 A HA -0.121 4.197 4.320 -0.003 0.000 0.220 225 A C 2.328 180.025 177.584 0.188 0.000 1.170 225 A CA 2.157 54.286 52.037 0.154 0.000 0.636 225 A CB -0.661 18.407 19.000 0.113 0.000 0.810 225 A HN 0.239 nan 8.150 nan 0.000 0.448 226 A N -0.691 122.231 122.820 0.171 0.000 1.978 226 A HA -0.042 4.276 4.320 -0.003 0.000 0.220 226 A C 1.901 179.653 177.584 0.279 0.000 1.170 226 A CA 1.658 53.825 52.037 0.217 0.000 0.636 226 A CB -0.489 18.647 19.000 0.227 0.000 0.810 226 A HN 0.405 nan 8.150 nan 0.000 0.448 227 L N -2.218 119.106 121.223 0.169 0.000 2.127 227 L HA -0.090 4.248 4.340 -0.003 0.000 0.211 227 L C 1.859 178.706 176.870 -0.038 0.000 1.089 227 L CA 1.659 56.532 54.840 0.055 0.000 0.757 227 L CB -0.860 41.177 42.059 -0.036 0.000 0.899 227 L HN 0.474 nan 8.230 nan 0.000 0.434 228 F N -1.511 118.523 119.950 0.141 0.000 2.731 228 F HA 0.091 4.617 4.527 -0.002 0.000 0.298 228 F C 2.108 177.960 175.800 0.087 0.000 1.106 228 F CA 0.009 58.069 58.000 0.100 0.000 1.329 228 F CB 0.145 39.178 39.000 0.055 0.000 1.100 228 F HN 0.093 nan 8.300 nan 0.000 0.592 229 E N -0.088 120.257 120.200 0.241 0.000 2.140 229 E HA -0.095 4.253 4.350 -0.003 0.000 0.191 229 E C 0.282 176.946 176.600 0.106 0.000 0.973 229 E CA 0.345 56.840 56.400 0.158 0.000 0.829 229 E CB -0.084 29.698 29.700 0.137 0.000 0.781 229 E HN 0.211 nan 8.360 nan 0.000 0.466 230 D N 1.741 122.210 120.400 0.115 0.000 2.417 230 D HA -0.027 4.611 4.640 -0.003 0.000 0.250 230 D C -1.363 174.909 176.300 -0.046 0.000 1.166 230 D CA -1.562 52.429 54.000 -0.014 0.000 0.881 230 D CB 1.095 41.804 40.800 -0.150 0.000 1.164 230 D HN -0.155 nan 8.370 nan 0.000 0.467 231 P HA -0.174 nan 4.420 nan 0.000 0.217 231 P C 0.717 177.971 177.300 -0.076 0.000 1.148 231 P CA 1.029 64.093 63.100 -0.060 0.000 0.828 231 P CB 0.319 31.985 31.700 -0.058 0.000 0.783 232 S N -1.402 114.218 115.700 -0.133 0.000 2.427 232 S HA 0.069 4.537 4.470 -0.003 0.000 0.224 232 S C 1.626 176.281 174.600 0.091 0.000 1.047 232 S CA 0.327 58.486 58.200 -0.068 0.000 0.953 232 S CB -0.683 62.461 63.200 -0.093 0.000 0.824 232 S HN -0.033 nan 8.310 nan 0.000 0.502 233 F N 3.072 123.050 119.950 0.047 0.000 2.134 233 F HA -0.083 4.442 4.527 -0.002 0.000 0.299 233 F C 2.222 177.971 175.800 -0.085 0.000 1.097 233 F CA 0.939 58.962 58.000 0.038 0.000 1.264 233 F CB -1.003 37.984 39.000 -0.021 0.000 1.001 233 F HN 0.286 nan 8.300 nan 0.000 0.479 234 K N 0.203 120.634 120.400 0.052 0.000 2.211 234 K HA -0.113 4.205 4.320 -0.003 0.000 0.204 234 K C 1.757 178.250 176.600 -0.178 0.000 1.047 234 K CA 1.604 57.814 56.287 -0.128 0.000 0.935 234 K CB -0.932 31.568 32.500 -0.001 0.000 0.728 234 K HN 0.163 nan 8.250 nan 0.000 0.452 235 V N 0.947 120.750 119.914 -0.183 0.000 2.295 235 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 235 V C 1.952 177.753 176.094 -0.488 0.000 1.049 235 V CA 1.688 63.782 62.300 -0.342 0.000 1.024 235 V CB -0.703 30.832 31.823 -0.480 0.000 0.648 235 V HN 0.309 nan 8.190 nan 0.000 0.447 236 Y N 0.329 120.439 120.300 -0.317 0.000 2.286 236 Y HA 0.056 4.604 4.550 -0.003 0.000 0.293 236 Y C 2.530 177.900 175.900 -0.884 0.000 1.124 236 Y CA 0.996 58.713 58.100 -0.639 0.000 1.178 236 Y CB -0.785 37.386 38.460 -0.482 0.000 1.010 236 Y HN 0.159 nan 8.280 nan 0.000 0.536 237 A N 0.356 122.901 122.820 -0.459 0.000 1.908 237 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 237 A C 2.109 179.459 177.584 -0.390 0.000 1.181 237 A CA 1.818 53.499 52.037 -0.594 0.000 0.627 237 A CB -0.425 17.884 19.000 -1.152 0.000 0.818 237 A HN 0.340 nan 8.150 nan 0.000 0.445 238 E N -0.344 119.712 120.200 -0.241 0.000 2.106 238 E HA -0.170 4.179 4.350 -0.003 0.000 0.192 238 E C 2.018 178.576 176.600 -0.071 0.000 0.984 238 E CA 1.229 57.666 56.400 0.061 0.000 0.806 238 E CB -0.250 29.496 29.700 0.076 0.000 0.750 238 E HN 0.736 nan 8.360 nan 0.000 0.458 239 K N 0.154 120.404 120.400 -0.250 0.000 2.057 239 K HA -0.171 4.148 4.320 -0.003 0.000 0.207 239 K C 1.986 178.515 176.600 -0.120 0.000 1.049 239 K CA 1.201 57.351 56.287 -0.228 0.000 0.931 239 K CB -0.100 32.182 32.500 -0.365 0.000 0.714 239 K HN 0.043 nan 8.250 nan 0.000 0.440 240 Y N 0.249 120.411 120.300 -0.230 0.000 2.314 240 Y HA 0.009 4.557 4.550 -0.003 0.000 0.293 240 Y C 2.351 178.132 175.900 -0.199 0.000 1.129 240 Y CA 0.518 58.407 58.100 -0.351 0.000 1.201 240 Y CB -0.932 36.839 38.460 -1.148 0.000 0.999 240 Y HN 0.165 nan 8.280 nan 0.000 0.541 241 A N -0.241 122.611 122.820 0.053 0.000 1.969 241 A HA 0.021 4.339 4.320 -0.003 0.000 0.218 241 A C 2.338 179.985 177.584 0.106 0.000 1.169 241 A CA 1.782 53.924 52.037 0.175 0.000 0.635 241 A CB -0.808 18.353 19.000 0.267 0.000 0.810 241 A HN 0.347 nan 8.150 nan 0.000 0.445 242 A N -1.889 120.976 122.820 0.075 0.000 2.197 242 A HA 0.234 4.553 4.320 -0.003 0.000 0.210 242 A C 0.615 178.235 177.584 0.059 0.000 1.180 242 A CA 0.684 52.754 52.037 0.055 0.000 0.846 242 A CB 0.253 19.274 19.000 0.034 0.000 0.884 242 A HN 0.280 nan 8.150 nan 0.000 0.487 243 D N -0.298 120.156 120.400 0.091 0.000 2.404 243 D HA 0.247 4.886 4.640 -0.003 0.000 0.267 243 D C -2.025 174.375 176.300 0.166 0.000 1.194 243 D CA -1.750 52.315 54.000 0.109 0.000 0.910 243 D CB 1.522 42.390 40.800 0.113 0.000 1.090 243 D HN 0.043 nan 8.370 nan 0.000 0.511 244 P HA -0.138 nan 4.420 nan 0.000 0.218 244 P C 0.824 178.150 177.300 0.043 0.000 1.148 244 P CA 0.915 64.071 63.100 0.093 0.000 0.822 244 P CB 0.864 32.533 31.700 -0.051 0.000 0.784 245 E N 0.472 120.685 120.200 0.022 0.000 2.072 245 E HA -0.061 4.288 4.350 -0.003 0.000 0.191 245 E C 2.336 179.025 176.600 0.148 0.000 0.985 245 E CA 1.473 57.894 56.400 0.036 0.000 0.801 245 E CB -1.269 28.447 29.700 0.026 0.000 0.750 245 E HN 0.198 nan 8.360 nan 0.000 0.452 246 A N 0.350 123.286 122.820 0.193 0.000 1.902 246 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 246 A C 2.086 179.865 177.584 0.325 0.000 1.181 246 A CA 1.290 53.484 52.037 0.262 0.000 0.623 246 A CB -0.753 18.422 19.000 0.292 0.000 0.818 246 A HN 0.338 nan 8.150 nan 0.000 0.443 247 F N -0.247 119.804 119.950 0.167 0.000 2.102 247 F HA -0.105 4.420 4.527 -0.003 0.000 0.298 247 F C 1.829 177.728 175.800 0.165 0.000 1.105 247 F CA 1.155 59.075 58.000 -0.133 0.000 1.239 247 F CB -0.625 38.349 39.000 -0.043 0.000 0.991 247 F HN 0.200 nan 8.300 nan 0.000 0.474 248 F N 1.230 121.047 119.950 -0.223 0.000 2.161 248 F HA -0.141 4.385 4.527 -0.003 0.000 0.300 248 F C 2.573 178.280 175.800 -0.154 0.000 1.089 248 F CA 1.708 59.563 58.000 -0.242 0.000 1.282 248 F CB -1.130 37.838 39.000 -0.052 0.000 1.010 248 F HN 0.030 nan 8.300 nan 0.000 0.485 249 K N 0.215 120.682 120.400 0.112 0.000 2.001 249 K HA -0.171 4.148 4.320 -0.003 0.000 0.208 249 K C 1.746 178.342 176.600 -0.007 0.000 1.048 249 K CA 1.897 58.216 56.287 0.053 0.000 0.932 249 K CB -0.208 32.342 32.500 0.084 0.000 0.715 249 K HN 0.021 nan 8.250 nan 0.000 0.437 250 D N -0.393 120.010 120.400 0.004 0.000 2.144 250 D HA -0.169 4.470 4.640 -0.003 0.000 0.199 250 D C 1.678 177.893 176.300 -0.140 0.000 0.984 250 D CA 0.926 54.914 54.000 -0.019 0.000 0.834 250 D CB -0.260 40.602 40.800 0.103 0.000 0.955 250 D HN 0.291 nan 8.370 nan 0.000 0.465 251 Y N 1.541 121.633 120.300 -0.347 0.000 2.163 251 Y HA -0.160 4.389 4.550 -0.002 0.000 0.288 251 Y C 2.313 178.062 175.900 -0.252 0.000 1.136 251 Y CA 1.782 59.656 58.100 -0.378 0.000 1.147 251 Y CB -0.364 37.650 38.460 -0.743 0.000 0.987 251 Y HN -0.050 nan 8.280 nan 0.000 0.509 252 A N 0.299 123.008 122.820 -0.185 0.000 1.892 252 A HA -0.265 4.054 4.320 -0.003 0.000 0.218 252 A C 2.059 179.526 177.584 -0.195 0.000 1.188 252 A CA 2.203 54.124 52.037 -0.193 0.000 0.631 252 A CB -0.829 18.084 19.000 -0.144 0.000 0.822 252 A HN 0.654 nan 8.150 nan 0.000 0.447 253 E N -0.488 119.617 120.200 -0.157 0.000 2.072 253 E HA -0.070 4.278 4.350 -0.003 0.000 0.191 253 E C 2.330 178.839 176.600 -0.151 0.000 0.985 253 E CA 0.950 57.276 56.400 -0.124 0.000 0.801 253 E CB -0.285 29.367 29.700 -0.080 0.000 0.750 253 E HN 0.626 nan 8.360 nan 0.000 0.452 254 A N 1.229 123.919 122.820 -0.216 0.000 1.898 254 A HA -0.222 4.096 4.320 -0.003 0.000 0.216 254 A C 2.074 179.498 177.584 -0.266 0.000 1.181 254 A CA 1.505 53.403 52.037 -0.231 0.000 0.620 254 A CB -0.663 18.172 19.000 -0.275 0.000 0.819 254 A HN 0.310 nan 8.150 nan 0.000 0.442 255 H N 0.285 119.041 119.070 -0.524 0.000 2.353 255 H HA -0.060 4.494 4.556 -0.003 0.000 0.300 255 H C 2.311 177.504 175.328 -0.226 0.000 1.090 255 H CA 1.799 57.581 56.048 -0.443 0.000 1.327 255 H CB -0.315 29.102 29.762 -0.574 0.000 1.383 255 H HN 0.396 nan 8.280 nan 0.000 0.508 256 A N 1.225 124.042 122.820 -0.004 0.000 1.877 256 A HA -0.176 4.143 4.320 -0.003 0.000 0.216 256 A C 2.543 180.092 177.584 -0.058 0.000 1.186 256 A CA 1.800 53.823 52.037 -0.023 0.000 0.620 256 A CB -0.544 18.410 19.000 -0.078 0.000 0.822 256 A HN 0.465 nan 8.150 nan 0.000 0.443 257 K N -0.692 119.661 120.400 -0.078 0.000 2.032 257 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 257 K C 1.956 178.522 176.600 -0.056 0.000 1.048 257 K CA 1.675 57.923 56.287 -0.065 0.000 0.927 257 K CB -0.345 32.121 32.500 -0.057 0.000 0.712 257 K HN 0.336 nan 8.250 nan 0.000 0.441 258 L N 1.381 122.561 121.223 -0.071 0.000 2.012 258 L HA -0.194 4.145 4.340 -0.003 0.000 0.210 258 L C 2.237 179.086 176.870 -0.035 0.000 1.073 258 L CA 2.504 57.318 54.840 -0.042 0.000 0.748 258 L CB -0.879 41.124 42.059 -0.092 0.000 0.891 258 L HN 0.365 nan 8.230 nan 0.000 0.431 259 S N -1.007 114.658 115.700 -0.058 0.000 2.469 259 S HA -0.132 4.336 4.470 -0.003 0.000 0.238 259 S C 1.590 176.195 174.600 0.008 0.000 0.998 259 S CA 1.270 59.462 58.200 -0.013 0.000 0.957 259 S CB -0.733 62.476 63.200 0.014 0.000 0.764 259 S HN 0.643 nan 8.310 nan 0.000 0.514 260 N N 0.548 119.252 118.700 0.007 0.000 2.356 260 N HA 0.238 4.976 4.740 -0.003 0.000 0.178 260 N C -0.385 175.099 175.510 -0.043 0.000 1.075 260 N CA -0.098 52.998 53.050 0.077 0.000 0.889 260 N CB -0.439 38.100 38.487 0.086 0.000 0.999 260 N HN 0.281 nan 8.380 nan 0.000 0.464 261 L N 1.389 122.522 121.223 -0.151 0.000 2.667 261 L HA 0.014 4.353 4.340 -0.003 0.000 0.278 261 L C 1.627 178.198 176.870 -0.498 0.000 1.217 261 L CA 1.016 55.594 54.840 -0.436 0.000 0.935 261 L CB -1.014 40.883 42.059 -0.270 0.000 1.193 261 L HN 0.532 nan 8.230 nan 0.000 0.493 262 G N 2.563 110.865 108.800 -0.829 0.000 2.196 262 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.268 262 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.268 262 G C 0.627 175.580 174.900 0.089 0.000 0.975 262 G CA 0.507 45.466 45.100 -0.234 0.000 0.648 262 G HN 1.099 nan 8.290 nan 0.000 0.538 263 A N -0.319 122.499 122.820 -0.002 0.000 2.366 263 A HA 0.644 4.962 4.320 -0.003 0.000 0.249 263 A C 0.514 178.072 177.584 -0.044 0.000 1.084 263 A CA 0.874 52.890 52.037 -0.035 0.000 0.794 263 A CB 0.500 19.243 19.000 -0.429 0.000 1.034 263 A HN 0.733 nan 8.150 nan 0.000 0.491 264 K N 1.391 121.647 120.400 -0.241 0.000 2.394 264 K HA 0.543 4.862 4.320 -0.003 0.000 0.260 264 K C -1.723 174.636 176.600 -0.403 0.000 0.967 264 K CA -0.282 55.767 56.287 -0.396 0.000 0.855 264 K CB 0.515 32.374 32.500 -1.068 0.000 1.101 264 K HN 0.498 nan 8.250 nan 0.000 0.433 265 F N 1.097 120.955 119.950 -0.153 0.000 2.399 265 F HA 0.516 5.042 4.527 -0.003 0.000 0.328 265 F C 1.047 176.796 175.800 -0.084 0.000 1.084 265 F CA -0.410 57.526 58.000 -0.107 0.000 1.053 265 F CB 2.092 41.037 39.000 -0.093 0.000 1.209 265 F HN 0.605 nan 8.300 nan 0.000 0.502 266 G N 3.023 111.930 108.800 0.178 0.000 2.782 266 G HA2 0.535 4.493 3.960 -0.003 0.000 0.289 266 G HA3 0.535 4.493 3.960 -0.003 0.000 0.289 266 G C -2.934 172.111 174.900 0.242 0.000 1.463 266 G CA -1.325 43.853 45.100 0.130 0.000 1.019 266 G HN 0.298 nan 8.290 nan 0.000 0.536 267 P HA 0.209 nan 4.420 nan 0.000 0.273 267 P C 1.298 178.667 177.300 0.114 0.000 1.250 267 P CA 0.110 63.277 63.100 0.113 0.000 0.793 267 P CB 1.291 33.040 31.700 0.083 0.000 1.011 268 A N 1.387 124.244 122.820 0.062 0.000 1.940 268 A HA -0.255 4.063 4.320 -0.003 0.000 0.221 268 A C 1.793 179.387 177.584 0.016 0.000 1.190 268 A CA 2.235 54.304 52.037 0.053 0.000 0.647 268 A CB -1.290 17.720 19.000 0.016 0.000 0.821 268 A HN 0.659 nan 8.150 nan 0.000 0.457 269 E N -1.242 118.933 120.200 -0.042 0.000 2.489 269 E HA 0.395 4.744 4.350 -0.003 0.000 0.193 269 E C 1.071 177.490 176.600 -0.301 0.000 1.057 269 E CA 0.568 56.870 56.400 -0.162 0.000 0.866 269 E CB -0.051 29.587 29.700 -0.104 0.000 0.916 269 E HN 0.865 nan 8.360 nan 0.000 0.500 270 G N 0.762 109.465 108.800 -0.161 0.000 2.796 270 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.226 270 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.226 270 G C -0.376 174.523 174.900 -0.002 0.000 1.381 270 G CA -0.219 44.784 45.100 -0.161 0.000 0.867 270 G HN 0.294 nan 8.290 nan 0.000 0.552 271 F N -2.013 117.935 119.950 -0.003 0.000 2.613 271 F HA 0.888 5.413 4.527 -0.003 0.000 0.314 271 F C -0.034 175.796 175.800 0.050 0.000 1.075 271 F CA -0.867 57.140 58.000 0.012 0.000 0.945 271 F CB 1.394 40.417 39.000 0.039 0.000 1.310 271 F HN 0.638 nan 8.300 nan 0.000 0.467 272 S N 1.593 117.440 115.700 0.246 0.000 2.593 272 S HA 0.561 5.029 4.470 -0.003 0.000 0.297 272 S C 0.627 175.385 174.600 0.263 0.000 1.112 272 S CA -0.809 57.495 58.200 0.174 0.000 1.043 272 S CB 1.729 64.973 63.200 0.073 0.000 1.054 272 S HN 0.760 nan 8.310 nan 0.000 0.516 273 L N 0.929 122.284 121.223 0.219 0.000 2.298 273 L HA 0.166 4.505 4.340 -0.003 0.000 0.209 273 L C 0.671 177.587 176.870 0.077 0.000 1.084 273 L CA 0.834 55.765 54.840 0.152 0.000 0.816 273 L CB -0.132 41.981 42.059 0.090 0.000 0.967 273 L HN 0.600 nan 8.230 nan 0.000 0.460 274 E N -0.397 119.842 120.200 0.065 0.000 2.876 274 E HA 0.221 4.570 4.350 -0.003 0.000 0.208 274 E C 0.603 177.217 176.600 0.024 0.000 0.981 274 E CA -0.156 56.264 56.400 0.032 0.000 1.174 274 E CB 0.563 30.275 29.700 0.019 0.000 1.047 274 E HN 0.173 nan 8.360 nan 0.000 0.477 275 G N 0.000 108.819 108.800 0.032 0.000 5.446 275 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 275 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 275 G CA 0.000 45.110 45.100 0.016 0.000 0.502 275 G HN 0.000 nan 8.290 nan 0.000 0.925