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 3eu3_1_A DATA FIRST_RESID 37 DATA SEQUENCE NDAVSGQPSI KGQPVLGKDD APVTVVEFGD YKCPSCKVFN SDIFPKIQKD DATA SEQUENCE FIDKGDVKFS FVNVMFHGKG SRLAALASEE VWKEDPDSFW DFHEKLFEKQ DATA SEQUENCE PDTEQEWVTP GLLGDLAKST TKIKPETLKE NLDKETFASQ VEKDSDLNQK DATA SEQUENCE MNIQATPTIY VNDKVIKNFA DYDEIKETIE KELKGK 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 37 N HA 0.000 nan 4.740 nan 0.000 0.220 37 N C 0.000 175.503 175.510 -0.011 0.000 1.280 37 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 37 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 38 D N 0.384 120.777 120.400 -0.012 0.000 2.467 38 D HA 0.700 5.338 4.640 -0.003 0.000 0.245 38 D C -0.017 176.272 176.300 -0.017 0.000 1.038 38 D CA -0.578 53.414 54.000 -0.015 0.000 1.038 38 D CB 1.161 41.950 40.800 -0.019 0.000 1.278 38 D HN 0.457 nan 8.370 nan 0.000 0.564 39 A N 0.208 123.013 122.820 -0.025 0.000 2.561 39 A HA 0.353 4.671 4.320 -0.003 0.000 0.234 39 A C 0.357 177.943 177.584 0.004 0.000 1.055 39 A CA -0.325 51.700 52.037 -0.020 0.000 0.756 39 A CB -0.113 18.858 19.000 -0.048 0.000 0.986 39 A HN 0.532 nan 8.150 nan 0.000 0.505 40 V N 2.114 122.057 119.914 0.049 0.000 2.686 40 V HA 0.636 4.754 4.120 -0.003 0.000 0.295 40 V C 0.464 176.639 176.094 0.135 0.000 1.057 40 V CA 0.066 62.400 62.300 0.058 0.000 1.012 40 V CB 1.273 33.114 31.823 0.030 0.000 1.006 40 V HN 1.447 nan 8.190 nan 0.000 0.477 41 S N 3.997 119.748 115.700 0.085 0.000 2.465 41 S HA 0.856 5.324 4.470 -0.003 0.000 0.279 41 S C 0.111 174.783 174.600 0.120 0.000 1.201 41 S CA 0.245 58.512 58.200 0.111 0.000 1.053 41 S CB 0.200 63.423 63.200 0.038 0.000 0.953 41 S HN 2.416 nan 8.310 nan 0.000 0.488 42 G N 1.617 110.526 108.800 0.182 0.000 2.340 42 G HA2 0.348 4.306 3.960 -0.003 0.000 0.300 42 G HA3 0.348 4.306 3.960 -0.003 0.000 0.300 42 G C -1.747 173.213 174.900 0.101 0.000 1.488 42 G CA -0.973 44.188 45.100 0.103 0.000 0.878 42 G HN 0.807 nan 8.290 nan 0.000 0.618 43 Q N 1.228 121.049 119.800 0.034 0.000 2.337 43 Q HA 0.559 4.898 4.340 -0.003 0.000 0.255 43 Q C -1.915 174.036 176.000 -0.081 0.000 0.997 43 Q CA -1.523 54.278 55.803 -0.002 0.000 0.925 43 Q CB 0.913 29.655 28.738 0.006 0.000 1.212 43 Q HN 0.418 nan 8.270 nan 0.000 0.436 44 P HA 0.057 nan 4.420 nan 0.000 0.271 44 P C -0.788 176.443 177.300 -0.114 0.000 1.216 44 P CA -0.272 62.727 63.100 -0.167 0.000 0.776 44 P CB 1.241 32.816 31.700 -0.207 0.000 0.881 45 S N 1.878 117.527 115.700 -0.085 0.000 2.531 45 S HA 0.161 4.629 4.470 -0.003 0.000 0.279 45 S C 1.162 175.695 174.600 -0.110 0.000 1.305 45 S CA -0.691 57.464 58.200 -0.076 0.000 1.058 45 S CB -0.613 62.556 63.200 -0.052 0.000 0.899 45 S HN 0.436 nan 8.310 nan 0.000 0.493 46 I N 2.108 122.613 120.570 -0.108 0.000 3.904 46 I HA 0.414 4.583 4.170 -0.003 0.000 0.333 46 I C 0.610 176.667 176.117 -0.101 0.000 1.361 46 I CA -0.645 60.570 61.300 -0.143 0.000 1.116 46 I CB -0.132 37.778 38.000 -0.151 0.000 1.028 46 I HN 0.436 nan 8.210 nan 0.000 0.398 47 K N 2.498 122.861 120.400 -0.060 0.000 2.447 47 K HA 0.200 4.519 4.320 -0.003 0.000 0.281 47 K C 1.258 177.844 176.600 -0.023 0.000 1.031 47 K CA 1.167 57.440 56.287 -0.023 0.000 1.019 47 K CB 0.195 32.688 32.500 -0.010 0.000 0.918 47 K HN 0.547 nan 8.250 nan 0.000 0.476 48 G N 2.536 111.350 108.800 0.023 0.000 2.162 48 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.260 48 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.260 48 G C -0.216 174.667 174.900 -0.028 0.000 0.976 48 G CA 0.137 45.274 45.100 0.061 0.000 0.655 48 G HN 0.593 nan 8.290 nan 0.000 0.533 49 Q N 0.040 119.732 119.800 -0.179 0.000 2.214 49 Q HA 0.475 4.813 4.340 -0.003 0.000 0.251 49 Q C -2.503 172.944 176.000 -0.922 0.000 0.936 49 Q CA -2.122 53.409 55.803 -0.453 0.000 0.894 49 Q CB 1.101 29.616 28.738 -0.372 0.000 1.252 49 Q HN 0.151 nan 8.270 nan 0.000 0.448 50 P HA -0.008 nan 4.420 nan 0.000 0.265 50 P C -0.769 176.088 177.300 -0.738 0.000 1.193 50 P CA 0.104 61.860 63.100 -2.240 0.000 0.765 50 P CB 0.453 30.828 31.700 -2.209 0.000 0.823 51 V N 1.664 121.356 119.914 -0.369 0.000 2.876 51 V HA 0.743 4.862 4.120 -0.003 0.000 0.312 51 V C -1.116 175.255 176.094 0.462 0.000 1.085 51 V CA -1.142 61.270 62.300 0.188 0.000 0.945 51 V CB 2.141 34.031 31.823 0.112 0.000 1.017 51 V HN 0.282 nan 8.190 nan 0.000 0.428 52 L N 3.660 124.983 121.223 0.166 0.000 2.381 52 L HA 1.073 5.412 4.340 -0.003 0.000 0.274 52 L C 0.115 177.007 176.870 0.036 0.000 0.988 52 L CA 1.181 55.991 54.840 -0.050 0.000 0.824 52 L CB 1.326 42.961 42.059 -0.707 0.000 1.263 52 L HN 1.740 nan 8.230 nan 0.000 0.410 53 G N 2.846 111.686 108.800 0.067 0.000 2.354 53 G HA2 0.050 4.008 3.960 -0.003 0.000 0.582 53 G HA3 0.050 4.008 3.960 -0.003 0.000 0.582 53 G C -1.631 173.319 174.900 0.085 0.000 1.316 53 G CA -1.118 44.023 45.100 0.068 0.000 0.995 53 G HN 0.537 nan 8.290 nan 0.000 0.573 54 K N 0.637 121.080 120.400 0.072 0.000 2.326 54 K HA 0.249 4.567 4.320 -0.003 0.000 0.275 54 K C 0.955 177.597 176.600 0.070 0.000 1.018 54 K CA -0.363 55.965 56.287 0.068 0.000 0.962 54 K CB 0.920 33.454 32.500 0.057 0.000 0.953 54 K HN 0.543 nan 8.250 nan 0.000 0.475 55 D N 1.611 122.052 120.400 0.069 0.000 2.133 55 D HA -0.201 4.437 4.640 -0.003 0.000 0.195 55 D C 0.899 177.230 176.300 0.052 0.000 0.997 55 D CA 1.618 55.657 54.000 0.064 0.000 0.840 55 D CB 0.098 40.932 40.800 0.058 0.000 0.947 55 D HN 0.639 nan 8.370 nan 0.000 0.452 56 D N 0.315 120.744 120.400 0.047 0.000 2.328 56 D HA 0.113 4.752 4.640 -0.003 0.000 0.221 56 D C 0.296 176.620 176.300 0.041 0.000 1.072 56 D CA -0.174 53.850 54.000 0.040 0.000 0.850 56 D CB -0.403 40.418 40.800 0.036 0.000 0.922 56 D HN -0.018 nan 8.370 nan 0.000 0.516 57 A N 2.403 125.252 122.820 0.048 0.000 2.548 57 A HA 0.214 4.532 4.320 -0.003 0.000 0.247 57 A C -1.016 176.592 177.584 0.040 0.000 1.067 57 A CA -0.768 51.299 52.037 0.051 0.000 0.757 57 A CB 0.404 19.442 19.000 0.063 0.000 0.996 57 A HN 0.079 nan 8.150 nan 0.000 0.504 58 P HA 0.002 nan 4.420 nan 0.000 0.223 58 P C 0.044 177.354 177.300 0.016 0.000 1.151 58 P CA 0.822 63.937 63.100 0.024 0.000 0.787 58 P CB 0.030 31.743 31.700 0.022 0.000 0.788 59 V N 0.036 119.958 119.914 0.014 0.000 2.495 59 V HA 0.302 4.421 4.120 -0.003 0.000 0.298 59 V C 0.008 176.116 176.094 0.024 0.000 1.031 59 V CA -0.324 61.978 62.300 0.002 0.000 0.871 59 V CB 1.954 33.751 31.823 -0.043 0.000 0.988 59 V HN -0.140 nan 8.190 nan 0.000 0.432 60 T N 4.326 118.896 114.554 0.026 0.000 2.758 60 T HA 0.549 4.897 4.350 -0.003 0.000 0.285 60 T C -0.363 174.364 174.700 0.045 0.000 0.981 60 T CA -0.307 61.810 62.100 0.029 0.000 0.965 60 T CB 1.425 70.295 68.868 0.003 0.000 0.927 60 T HN 0.349 nan 8.240 nan 0.000 0.448 61 V N 4.556 124.513 119.914 0.072 0.000 2.398 61 V HA 0.494 4.613 4.120 -0.003 0.000 0.286 61 V C -0.163 175.862 176.094 -0.114 0.000 1.026 61 V CA -0.680 61.687 62.300 0.111 0.000 0.868 61 V CB 1.658 33.683 31.823 0.336 0.000 0.982 61 V HN 0.678 nan 8.190 nan 0.000 0.443 62 V N 4.329 124.181 119.914 -0.104 0.000 2.495 62 V HA 0.468 4.586 4.120 -0.003 0.000 0.298 62 V C -0.112 175.831 176.094 -0.252 0.000 1.031 62 V CA -0.660 61.434 62.300 -0.344 0.000 0.871 62 V CB 1.885 33.513 31.823 -0.325 0.000 0.988 62 V HN 0.956 nan 8.190 nan 0.000 0.432 63 E N 3.703 123.633 120.200 -0.450 0.000 2.133 63 E HA 0.447 4.795 4.350 -0.003 0.000 0.274 63 E C -1.578 174.722 176.600 -0.501 0.000 0.930 63 E CA -0.604 55.658 56.400 -0.229 0.000 0.770 63 E CB 0.988 30.736 29.700 0.080 0.000 1.104 63 E HN 0.532 nan 8.360 nan 0.000 0.403 64 F N 3.274 123.059 119.950 -0.275 0.000 2.390 64 F HA 0.474 4.999 4.527 -0.003 0.000 0.361 64 F C 0.886 176.461 175.800 -0.376 0.000 1.124 64 F CA 0.087 57.860 58.000 -0.378 0.000 1.149 64 F CB 1.552 40.416 39.000 -0.226 0.000 1.160 64 F HN 0.495 nan 8.300 nan 0.000 0.501 65 G N 1.936 110.469 108.800 -0.444 0.000 2.725 65 G HA2 0.495 4.454 3.960 -0.003 0.000 0.288 65 G HA3 0.495 4.454 3.960 -0.003 0.000 0.288 65 G C -2.303 172.569 174.900 -0.048 0.000 1.399 65 G CA -0.557 44.469 45.100 -0.123 0.000 0.859 65 G HN 0.345 nan 8.290 nan 0.000 0.479 66 D N -1.194 119.315 120.400 0.183 0.000 2.936 66 D HA 0.251 4.889 4.640 -0.003 0.000 0.238 66 D C -0.229 176.204 176.300 0.221 0.000 1.248 66 D CA -0.667 53.433 54.000 0.166 0.000 0.903 66 D CB 1.746 42.673 40.800 0.211 0.000 1.544 66 D HN 0.224 nan 8.370 nan 0.000 0.543 67 Y N 2.032 122.414 120.300 0.137 0.000 2.497 67 Y HA 0.011 4.559 4.550 -0.002 0.000 0.292 67 Y C 1.966 177.928 175.900 0.102 0.000 1.137 67 Y CA 0.947 58.927 58.100 -0.199 0.000 1.285 67 Y CB 0.226 38.481 38.460 -0.343 0.000 0.991 67 Y HN 0.271 nan 8.280 nan 0.000 0.556 68 K N -0.988 119.562 120.400 0.249 0.000 2.374 68 K HA 0.105 4.423 4.320 -0.003 0.000 0.196 68 K C 0.179 176.725 176.600 -0.089 0.000 1.023 68 K CA -0.045 56.367 56.287 0.209 0.000 1.103 68 K CB 0.187 32.725 32.500 0.064 0.000 0.848 68 K HN 0.148 nan 8.250 nan 0.000 0.528 69 C N 3.480 122.774 119.300 -0.010 0.000 2.482 69 C HA 0.235 4.694 4.460 -0.003 0.000 0.378 69 C C -1.069 173.973 174.990 0.087 0.000 1.284 69 C CA -2.172 56.828 59.018 -0.030 0.000 1.826 69 C CB 0.429 28.261 27.740 0.154 0.000 2.473 69 C HN 0.275 nan 8.230 nan 0.000 0.562 70 P HA -0.069 nan 4.420 nan 0.000 0.221 70 P C 1.451 178.787 177.300 0.060 0.000 1.150 70 P CA 1.346 64.486 63.100 0.067 0.000 0.800 70 P CB 0.120 31.860 31.700 0.066 0.000 0.787 71 S N -0.730 114.987 115.700 0.028 0.000 2.406 71 S HA -0.075 4.393 4.470 -0.003 0.000 0.228 71 S C 2.050 176.505 174.600 -0.241 0.000 1.020 71 S CA 0.975 59.130 58.200 -0.075 0.000 0.965 71 S CB -0.992 62.088 63.200 -0.201 0.000 0.798 71 S HN 0.246 nan 8.310 nan 0.000 0.488 72 C N 1.653 120.848 119.300 -0.175 0.000 2.440 72 C HA 0.019 4.477 4.460 -0.003 0.000 0.278 72 C C 2.621 177.346 174.990 -0.442 0.000 1.295 72 C CA 0.458 59.328 59.018 -0.246 0.000 1.738 72 C CB -0.903 26.814 27.740 -0.038 0.000 1.987 72 C HN 0.597 nan 8.230 nan 0.000 0.492 73 K N 1.019 121.318 120.400 -0.169 0.000 2.032 73 K HA -0.162 4.156 4.320 -0.003 0.000 0.209 73 K C 1.862 178.419 176.600 -0.073 0.000 1.048 73 K CA 1.608 57.837 56.287 -0.097 0.000 0.927 73 K CB -0.160 32.392 32.500 0.086 0.000 0.712 73 K HN 0.334 nan 8.250 nan 0.000 0.441 74 V N 1.027 120.961 119.914 0.034 0.000 2.343 74 V HA -0.224 3.895 4.120 -0.003 0.000 0.247 74 V C 2.053 178.250 176.094 0.171 0.000 1.051 74 V CA 1.832 64.208 62.300 0.127 0.000 1.036 74 V CB -0.602 31.370 31.823 0.250 0.000 0.654 74 V HN 0.336 nan 8.190 nan 0.000 0.451 75 F N 1.969 121.957 119.950 0.063 0.000 2.126 75 F HA -0.244 4.281 4.527 -0.003 0.000 0.299 75 F C 2.278 178.088 175.800 0.016 0.000 1.096 75 F CA 2.240 60.315 58.000 0.124 0.000 1.255 75 F CB -0.489 38.544 39.000 0.055 0.000 0.997 75 F HN 0.254 nan 8.300 nan 0.000 0.479 76 N N -0.195 118.434 118.700 -0.118 0.000 2.104 76 N HA -0.216 4.522 4.740 -0.003 0.000 0.190 76 N C 1.876 177.329 175.510 -0.094 0.000 1.024 76 N CA 2.139 55.072 53.050 -0.195 0.000 0.853 76 N CB -0.303 37.950 38.487 -0.391 0.000 1.008 76 N HN 0.410 nan 8.380 nan 0.000 0.424 77 S N -1.837 113.814 115.700 -0.082 0.000 2.439 77 S HA 0.093 4.562 4.470 -0.003 0.000 0.224 77 S C 1.016 175.564 174.600 -0.086 0.000 1.029 77 S CA 0.626 58.793 58.200 -0.055 0.000 0.946 77 S CB 0.081 63.261 63.200 -0.033 0.000 0.797 77 S HN 0.212 nan 8.310 nan 0.000 0.504 78 D N 0.654 120.996 120.400 -0.096 0.000 2.380 78 D HA 0.324 4.962 4.640 -0.003 0.000 0.212 78 D C 1.621 177.799 176.300 -0.204 0.000 1.021 78 D CA 0.370 54.303 54.000 -0.111 0.000 0.884 78 D CB 0.237 41.014 40.800 -0.039 0.000 1.001 78 D HN 0.350 nan 8.370 nan 0.000 0.506 79 I N -0.548 119.851 120.570 -0.286 0.000 3.366 79 I HA 0.019 4.187 4.170 -0.003 0.000 0.267 79 I C 1.891 177.691 176.117 -0.527 0.000 1.149 79 I CA 0.095 61.159 61.300 -0.394 0.000 1.436 79 I CB -0.815 37.029 38.000 -0.260 0.000 1.379 79 I HN -0.130 nan 8.210 nan 0.000 0.460 80 F N 4.062 123.473 119.950 -0.899 0.000 2.087 80 F HA -0.149 4.377 4.527 -0.002 0.000 0.299 80 F C -0.758 174.786 175.800 -0.426 0.000 1.100 80 F CA 2.162 59.736 58.000 -0.710 0.000 1.226 80 F CB -1.751 36.850 39.000 -0.666 0.000 0.983 80 F HN 0.024 nan 8.300 nan 0.000 0.479 81 P HA -0.173 nan 4.420 nan 0.000 0.219 81 P C 1.159 178.181 177.300 -0.464 0.000 1.146 81 P CA 2.116 64.933 63.100 -0.470 0.000 0.808 81 P CB -0.107 31.435 31.700 -0.263 0.000 0.779 82 K N -0.696 119.414 120.400 -0.484 0.000 2.062 82 K HA -0.015 4.304 4.320 -0.003 0.000 0.205 82 K C 2.056 178.480 176.600 -0.294 0.000 1.051 82 K CA 1.084 57.072 56.287 -0.498 0.000 0.941 82 K CB -0.560 31.353 32.500 -0.978 0.000 0.719 82 K HN 0.160 nan 8.250 nan 0.000 0.440 83 I N 1.481 121.920 120.570 -0.218 0.000 2.208 83 I HA -0.332 3.836 4.170 -0.003 0.000 0.245 83 I C 2.825 178.856 176.117 -0.143 0.000 1.097 83 I CA 1.357 62.693 61.300 0.060 0.000 1.363 83 I CB -0.283 37.755 38.000 0.063 0.000 1.051 83 I HN 0.250 nan 8.210 nan 0.000 0.413 84 Q N 1.294 120.786 119.800 -0.514 0.000 2.050 84 Q HA -0.211 4.128 4.340 -0.003 0.000 0.202 84 Q C 2.207 178.043 176.000 -0.274 0.000 0.980 84 Q CA 1.609 57.126 55.803 -0.478 0.000 0.840 84 Q CB 0.125 28.438 28.738 -0.710 0.000 0.898 84 Q HN 0.272 nan 8.270 nan 0.000 0.424 85 K N 0.317 120.552 120.400 -0.275 0.000 2.057 85 K HA -0.100 4.218 4.320 -0.003 0.000 0.206 85 K C 1.633 178.090 176.600 -0.239 0.000 1.050 85 K CA 1.365 57.521 56.287 -0.219 0.000 0.935 85 K CB -0.116 32.259 32.500 -0.210 0.000 0.715 85 K HN 0.348 nan 8.250 nan 0.000 0.439 86 D N -0.720 119.489 120.400 -0.317 0.000 2.194 86 D HA -0.017 4.621 4.640 -0.003 0.000 0.204 86 D C 1.358 177.150 176.300 -0.847 0.000 0.964 86 D CA 0.995 54.619 54.000 -0.625 0.000 0.846 86 D CB 0.136 40.448 40.800 -0.814 0.000 0.962 86 D HN 0.134 nan 8.370 nan 0.000 0.490 87 F N -1.001 118.935 119.950 -0.024 0.000 2.570 87 F HA 0.310 4.835 4.527 -0.003 0.000 0.290 87 F C 1.989 177.776 175.800 -0.022 0.000 0.910 87 F CA -0.342 57.654 58.000 -0.007 0.000 1.119 87 F CB -0.008 39.008 39.000 0.027 0.000 0.922 87 F HN -0.206 nan 8.300 nan 0.000 0.703 88 I N 0.557 121.193 120.570 0.109 0.000 2.286 88 I HA -0.189 3.979 4.170 -0.003 0.000 0.245 88 I C 1.651 177.772 176.117 0.007 0.000 1.104 88 I CA 1.280 62.606 61.300 0.043 0.000 1.397 88 I CB -0.318 37.654 38.000 -0.047 0.000 1.072 88 I HN 0.023 nan 8.210 nan 0.000 0.417 89 D N 1.448 121.824 120.400 -0.040 0.000 2.178 89 D HA -0.191 4.448 4.640 -0.003 0.000 0.201 89 D C 1.924 178.215 176.300 -0.015 0.000 0.980 89 D CA 1.230 55.206 54.000 -0.040 0.000 0.842 89 D CB -0.148 40.609 40.800 -0.072 0.000 0.948 89 D HN 0.499 nan 8.370 nan 0.000 0.472 90 K N -0.680 119.718 120.400 -0.004 0.000 2.404 90 K HA 0.225 4.544 4.320 -0.003 0.000 0.194 90 K C 1.061 177.686 176.600 0.042 0.000 1.023 90 K CA 0.659 56.953 56.287 0.010 0.000 1.094 90 K CB 0.477 32.974 32.500 -0.006 0.000 0.841 90 K HN 0.032 nan 8.250 nan 0.000 0.523 91 G N 1.426 110.259 108.800 0.056 0.000 2.141 91 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.242 91 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.242 91 G C 0.185 175.136 174.900 0.084 0.000 0.982 91 G CA 0.349 45.487 45.100 0.064 0.000 0.662 91 G HN 0.437 nan 8.290 nan 0.000 0.527 92 D N -0.681 119.795 120.400 0.126 0.000 2.271 92 D HA 0.222 4.861 4.640 -0.003 0.000 0.206 92 D C 1.081 177.443 176.300 0.104 0.000 0.967 92 D CA 0.893 54.976 54.000 0.138 0.000 0.867 92 D CB 0.667 41.622 40.800 0.257 0.000 0.960 92 D HN 0.348 nan 8.370 nan 0.000 0.509 93 V N 1.333 121.325 119.914 0.130 0.000 2.656 93 V HA 0.256 4.374 4.120 -0.003 0.000 0.307 93 V C -0.468 175.699 176.094 0.122 0.000 1.051 93 V CA -0.969 61.398 62.300 0.112 0.000 0.893 93 V CB 2.414 34.324 31.823 0.144 0.000 0.999 93 V HN -0.016 nan 8.190 nan 0.000 0.426 94 K N 3.748 124.215 120.400 0.112 0.000 2.221 94 K HA 0.742 5.060 4.320 -0.003 0.000 0.258 94 K C -1.243 175.456 176.600 0.165 0.000 0.944 94 K CA -0.487 55.873 56.287 0.122 0.000 0.823 94 K CB 2.204 34.754 32.500 0.083 0.000 1.113 94 K HN 0.421 nan 8.250 nan 0.000 0.431 95 F N 1.332 121.293 119.950 0.018 0.000 2.508 95 F HA 0.537 5.062 4.527 -0.003 0.000 0.325 95 F C -0.730 175.091 175.800 0.036 0.000 1.090 95 F CA -0.279 57.749 58.000 0.047 0.000 0.945 95 F CB 2.281 41.334 39.000 0.089 0.000 1.156 95 F HN 0.709 nan 8.300 nan 0.000 0.463 96 S N 5.149 120.435 115.700 -0.689 0.000 2.569 96 S HA 0.673 5.141 4.470 -0.003 0.000 0.280 96 S C -1.927 172.367 174.600 -0.509 0.000 1.111 96 S CA -0.469 57.512 58.200 -0.366 0.000 0.887 96 S CB 1.093 64.103 63.200 -0.317 0.000 1.095 96 S HN 0.578 nan 8.310 nan 0.000 0.476 97 F N 3.640 123.399 119.950 -0.319 0.000 2.518 97 F HA 0.740 5.265 4.527 -0.003 0.000 0.323 97 F C -1.254 174.327 175.800 -0.365 0.000 1.129 97 F CA -0.444 57.394 58.000 -0.270 0.000 0.920 97 F CB 1.479 40.486 39.000 0.011 0.000 1.160 97 F HN 0.368 nan 8.300 nan 0.000 0.440 98 V N 5.790 125.075 119.914 -1.049 0.000 2.495 98 V HA 0.354 4.473 4.120 -0.003 0.000 0.298 98 V C -0.336 175.228 176.094 -0.883 0.000 1.031 98 V CA -1.128 60.667 62.300 -0.841 0.000 0.871 98 V CB 1.674 32.905 31.823 -0.986 0.000 0.988 98 V HN 0.694 nan 8.190 nan 0.000 0.432 99 N N 2.555 120.992 118.700 -0.438 0.000 2.518 99 N HA 0.380 5.118 4.740 -0.003 0.000 0.266 99 N C -0.738 174.646 175.510 -0.210 0.000 1.196 99 N CA -0.014 52.886 53.050 -0.250 0.000 0.947 99 N CB 1.980 40.476 38.487 0.015 0.000 1.098 99 N HN 0.410 nan 8.380 nan 0.000 0.450 100 V N 2.545 122.325 119.914 -0.223 0.000 2.588 100 V HA 0.294 4.412 4.120 -0.003 0.000 0.304 100 V C 0.013 175.957 176.094 -0.249 0.000 1.042 100 V CA -0.630 61.470 62.300 -0.333 0.000 0.877 100 V CB 1.833 33.300 31.823 -0.593 0.000 0.996 100 V HN 0.581 nan 8.190 nan 0.000 0.425 101 M N 4.792 124.288 119.600 -0.174 0.000 3.266 101 M HA 0.447 4.925 4.480 -0.003 0.000 0.260 101 M C -0.234 176.203 176.300 0.227 0.000 1.319 101 M CA 0.061 55.387 55.300 0.044 0.000 1.412 101 M CB 0.001 32.642 32.600 0.068 0.000 1.113 101 M HN 0.587 nan 8.290 nan 0.000 0.588 102 F N -0.455 119.540 119.950 0.075 0.000 2.731 102 F HA 0.219 4.744 4.527 -0.003 0.000 0.298 102 F C 1.203 176.846 175.800 -0.262 0.000 1.106 102 F CA 0.322 58.273 58.000 -0.081 0.000 1.329 102 F CB 0.111 39.044 39.000 -0.112 0.000 1.100 102 F HN 0.455 nan 8.300 nan 0.000 0.592 103 H N -0.674 118.534 119.070 0.231 0.000 2.528 103 H HA 0.441 4.995 4.556 -0.003 0.000 0.256 103 H C 1.320 176.701 175.328 0.088 0.000 1.204 103 H CA 0.437 56.575 56.048 0.149 0.000 0.955 103 H CB 0.119 29.976 29.762 0.159 0.000 1.817 103 H HN 0.243 nan 8.280 nan 0.000 0.579 104 G N 1.651 110.535 108.800 0.140 0.000 2.562 104 G HA2 -0.365 3.594 3.960 -0.003 0.000 0.250 104 G HA3 -0.365 3.594 3.960 -0.003 0.000 0.250 104 G C 1.005 175.941 174.900 0.060 0.000 1.269 104 G CA 0.247 45.397 45.100 0.083 0.000 0.919 104 G HN 0.357 nan 8.290 nan 0.000 0.574 105 K N 0.529 120.946 120.400 0.028 0.000 2.074 105 K HA -0.126 4.192 4.320 -0.003 0.000 0.209 105 K C 2.807 179.390 176.600 -0.028 0.000 1.048 105 K CA 2.499 58.788 56.287 0.003 0.000 0.926 105 K CB -0.993 31.503 32.500 -0.008 0.000 0.713 105 K HN 0.735 nan 8.250 nan 0.000 0.444 106 G N -0.040 108.721 108.800 -0.066 0.000 2.432 106 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.219 106 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.219 106 G C 1.527 176.349 174.900 -0.130 0.000 1.135 106 G CA 0.862 45.858 45.100 -0.173 0.000 0.767 106 G HN 0.261 nan 8.290 nan 0.000 0.550 107 S N -0.224 115.471 115.700 -0.007 0.000 2.368 107 S HA -0.071 4.397 4.470 -0.003 0.000 0.225 107 S C 2.248 176.894 174.600 0.076 0.000 1.030 107 S CA 1.095 59.342 58.200 0.078 0.000 0.999 107 S CB -0.158 63.141 63.200 0.166 0.000 0.844 107 S HN 0.477 nan 8.310 nan 0.000 0.459 108 R N 0.853 121.383 120.500 0.050 0.000 2.066 108 R HA 0.022 4.361 4.340 -0.003 0.000 0.232 108 R C 2.215 178.535 176.300 0.033 0.000 1.131 108 R CA 1.054 57.184 56.100 0.050 0.000 0.955 108 R CB -0.375 29.950 30.300 0.041 0.000 0.851 108 R HN 0.334 nan 8.270 nan 0.000 0.432 109 L N 0.291 121.508 121.223 -0.011 0.000 2.012 109 L HA -0.178 4.161 4.340 -0.003 0.000 0.210 109 L C 2.696 179.539 176.870 -0.045 0.000 1.073 109 L CA 1.490 56.309 54.840 -0.035 0.000 0.748 109 L CB -0.515 41.496 42.059 -0.080 0.000 0.891 109 L HN 0.354 nan 8.230 nan 0.000 0.431 110 A N -0.296 122.476 122.820 -0.080 0.000 1.902 110 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 110 A C 2.497 180.088 177.584 0.011 0.000 1.181 110 A CA 1.705 53.663 52.037 -0.132 0.000 0.623 110 A CB -0.724 18.158 19.000 -0.197 0.000 0.818 110 A HN 0.428 nan 8.150 nan 0.000 0.443 111 A N -0.226 122.694 122.820 0.167 0.000 1.902 111 A HA -0.050 4.269 4.320 -0.003 0.000 0.217 111 A C 2.164 179.837 177.584 0.148 0.000 1.181 111 A CA 1.529 53.715 52.037 0.247 0.000 0.623 111 A CB -0.619 18.502 19.000 0.202 0.000 0.818 111 A HN 0.475 nan 8.150 nan 0.000 0.443 112 L N -0.784 120.494 121.223 0.091 0.000 2.046 112 L HA -0.193 4.146 4.340 -0.003 0.000 0.208 112 L C 3.099 179.969 176.870 0.000 0.000 1.077 112 L CA 1.087 55.975 54.840 0.080 0.000 0.747 112 L CB -0.565 41.547 42.059 0.089 0.000 0.896 112 L HN 0.430 nan 8.230 nan 0.000 0.432 113 A N -0.885 121.924 122.820 -0.018 0.000 1.877 113 A HA -0.250 4.068 4.320 -0.003 0.000 0.216 113 A C 2.550 180.019 177.584 -0.192 0.000 1.186 113 A CA 2.094 54.074 52.037 -0.096 0.000 0.620 113 A CB -0.838 18.166 19.000 0.007 0.000 0.822 113 A HN 0.355 nan 8.150 nan 0.000 0.443 114 S N -0.721 114.983 115.700 0.006 0.000 2.370 114 S HA -0.198 4.271 4.470 -0.003 0.000 0.226 114 S C 1.988 176.673 174.600 0.143 0.000 1.033 114 S CA 1.700 60.010 58.200 0.184 0.000 1.011 114 S CB -0.390 63.103 63.200 0.489 0.000 0.852 114 S HN 0.561 nan 8.310 nan 0.000 0.457 115 E N 0.871 121.080 120.200 0.014 0.000 2.077 115 E HA -0.157 4.192 4.350 -0.003 0.000 0.193 115 E C 2.083 178.388 176.600 -0.492 0.000 0.989 115 E CA 1.114 57.449 56.400 -0.108 0.000 0.800 115 E CB -0.532 29.150 29.700 -0.030 0.000 0.746 115 E HN 0.769 nan 8.360 nan 0.000 0.452 116 E N 0.722 120.430 120.200 -0.819 0.000 2.085 116 E HA -0.152 4.197 4.350 -0.003 0.000 0.194 116 E C 2.122 178.392 176.600 -0.551 0.000 0.994 116 E CA 1.248 56.967 56.400 -1.135 0.000 0.801 116 E CB 0.185 29.434 29.700 -0.752 0.000 0.743 116 E HN 0.000 nan 8.360 nan 0.000 0.453 117 V N 1.032 120.707 119.914 -0.398 0.000 2.343 117 V HA -0.237 3.881 4.120 -0.003 0.000 0.247 117 V C 2.073 178.139 176.094 -0.046 0.000 1.051 117 V CA 1.895 64.025 62.300 -0.284 0.000 1.036 117 V CB -0.885 30.625 31.823 -0.522 0.000 0.654 117 V HN 0.559 nan 8.190 nan 0.000 0.451 118 W N 1.359 122.581 121.300 -0.131 0.000 2.338 118 W HA -0.289 4.369 4.660 -0.003 0.000 0.304 118 W C 2.484 178.887 176.519 -0.195 0.000 1.212 118 W CA 2.318 59.510 57.345 -0.256 0.000 1.264 118 W CB -0.029 29.112 29.460 -0.532 0.000 1.142 118 W HN 0.226 nan 8.180 nan 0.000 0.512 119 K N 0.815 121.033 120.400 -0.303 0.000 2.031 119 K HA -0.167 4.151 4.320 -0.003 0.000 0.205 119 K C 1.886 178.334 176.600 -0.253 0.000 1.049 119 K CA 2.161 58.278 56.287 -0.283 0.000 0.939 119 K CB -0.584 31.877 32.500 -0.065 0.000 0.717 119 K HN 0.180 nan 8.250 nan 0.000 0.438 120 E N -1.021 119.052 120.200 -0.212 0.000 2.276 120 E HA -0.014 4.334 4.350 -0.003 0.000 0.193 120 E C -0.203 176.309 176.600 -0.148 0.000 0.983 120 E CA 0.640 56.955 56.400 -0.141 0.000 0.861 120 E CB 0.424 30.066 29.700 -0.098 0.000 0.817 120 E HN 0.162 nan 8.360 nan 0.000 0.485 121 D N -0.425 119.872 120.400 -0.171 0.000 2.968 121 D HA 0.072 4.710 4.640 -0.003 0.000 0.301 121 D C -2.039 174.198 176.300 -0.105 0.000 1.226 121 D CA -1.714 52.214 54.000 -0.120 0.000 0.746 121 D CB 0.706 41.459 40.800 -0.077 0.000 1.278 121 D HN -0.165 nan 8.370 nan 0.000 0.544 122 P HA -0.104 nan 4.420 nan 0.000 0.218 122 P C 0.760 178.093 177.300 0.056 0.000 1.148 122 P CA 0.809 63.723 63.100 -0.309 0.000 0.822 122 P CB 0.553 31.680 31.700 -0.956 0.000 0.784 123 D N -0.426 119.996 120.400 0.036 0.000 2.263 123 D HA -0.057 4.582 4.640 -0.003 0.000 0.208 123 D C 1.625 178.046 176.300 0.202 0.000 0.971 123 D CA 1.057 55.141 54.000 0.140 0.000 0.867 123 D CB -0.345 40.502 40.800 0.078 0.000 0.929 123 D HN 0.171 nan 8.370 nan 0.000 0.492 124 S N -0.485 115.314 115.700 0.165 0.000 2.556 124 S HA 0.070 4.538 4.470 -0.003 0.000 0.216 124 S C 1.283 176.007 174.600 0.207 0.000 0.970 124 S CA -0.583 57.717 58.200 0.167 0.000 0.912 124 S CB 0.123 63.378 63.200 0.092 0.000 0.790 124 S HN 0.224 nan 8.310 nan 0.000 0.504 125 F N 1.703 121.720 119.950 0.112 0.000 2.095 125 F HA -0.150 4.375 4.527 -0.003 0.000 0.298 125 F C 1.448 177.247 175.800 -0.002 0.000 1.104 125 F CA 1.589 59.593 58.000 0.005 0.000 1.232 125 F CB -0.353 38.628 39.000 -0.032 0.000 0.987 125 F HN 0.266 nan 8.300 nan 0.000 0.475 126 W N 0.899 122.357 121.300 0.263 0.000 2.519 126 W HA -0.100 4.559 4.660 -0.002 0.000 0.266 126 W C 2.197 178.778 176.519 0.103 0.000 1.253 126 W CA 0.774 58.212 57.345 0.155 0.000 1.274 126 W CB -0.418 29.220 29.460 0.297 0.000 1.114 126 W HN 0.004 nan 8.180 nan 0.000 0.596 127 D N -0.265 120.297 120.400 0.269 0.000 2.123 127 D HA -0.178 4.460 4.640 -0.003 0.000 0.200 127 D C 1.819 178.171 176.300 0.086 0.000 0.976 127 D CA 1.146 55.250 54.000 0.174 0.000 0.831 127 D CB -0.851 40.042 40.800 0.156 0.000 0.974 127 D HN 0.146 nan 8.370 nan 0.000 0.469 128 F N 1.356 121.237 119.950 -0.114 0.000 2.095 128 F HA -0.238 4.287 4.527 -0.003 0.000 0.298 128 F C 2.471 178.119 175.800 -0.255 0.000 1.104 128 F CA 1.805 59.686 58.000 -0.199 0.000 1.232 128 F CB -0.345 38.497 39.000 -0.263 0.000 0.987 128 F HN -0.003 nan 8.300 nan 0.000 0.475 129 H N -0.038 118.811 119.070 -0.368 0.000 2.290 129 H HA -0.140 4.414 4.556 -0.003 0.000 0.298 129 H C 2.161 177.423 175.328 -0.109 0.000 1.087 129 H CA 2.507 58.326 56.048 -0.381 0.000 1.291 129 H CB -0.326 29.077 29.762 -0.599 0.000 1.369 129 H HN 0.440 nan 8.280 nan 0.000 0.492 130 E N -0.067 120.167 120.200 0.057 0.000 2.077 130 E HA -0.152 4.196 4.350 -0.003 0.000 0.193 130 E C 2.088 178.676 176.600 -0.020 0.000 0.989 130 E CA 1.001 57.455 56.400 0.090 0.000 0.800 130 E CB 0.149 29.947 29.700 0.163 0.000 0.746 130 E HN 0.354 nan 8.360 nan 0.000 0.452 131 K N 0.537 120.864 120.400 -0.121 0.000 2.148 131 K HA -0.108 4.210 4.320 -0.003 0.000 0.204 131 K C 2.136 178.577 176.600 -0.265 0.000 1.050 131 K CA 0.439 56.626 56.287 -0.166 0.000 0.942 131 K CB -0.277 32.127 32.500 -0.159 0.000 0.724 131 K HN 0.113 nan 8.250 nan 0.000 0.446 132 L N 0.335 121.274 121.223 -0.473 0.000 2.056 132 L HA -0.060 4.278 4.340 -0.003 0.000 0.207 132 L C 1.984 178.693 176.870 -0.268 0.000 1.078 132 L CA 1.529 56.063 54.840 -0.510 0.000 0.749 132 L CB -0.660 40.826 42.059 -0.955 0.000 0.901 132 L HN -0.067 nan 8.230 nan 0.000 0.433 133 F N 0.602 120.465 119.950 -0.146 0.000 2.134 133 F HA -0.176 4.350 4.527 -0.002 0.000 0.299 133 F C 2.489 178.216 175.800 -0.122 0.000 1.097 133 F CA 1.684 59.636 58.000 -0.080 0.000 1.264 133 F CB -0.602 38.329 39.000 -0.116 0.000 1.001 133 F HN 0.209 nan 8.300 nan 0.000 0.479 134 E N -0.246 119.984 120.200 0.049 0.000 2.160 134 E HA -0.192 4.156 4.350 -0.003 0.000 0.195 134 E C 1.982 178.517 176.600 -0.108 0.000 0.991 134 E CA 0.899 57.282 56.400 -0.027 0.000 0.810 134 E CB -0.058 29.623 29.700 -0.031 0.000 0.742 134 E HN 0.168 nan 8.360 nan 0.000 0.466 135 K N 0.853 121.161 120.400 -0.152 0.000 2.365 135 K HA -0.040 4.278 4.320 -0.003 0.000 0.199 135 K C 0.776 177.065 176.600 -0.519 0.000 1.045 135 K CA 0.212 56.365 56.287 -0.223 0.000 0.962 135 K CB -0.065 32.363 32.500 -0.120 0.000 0.759 135 K HN 0.234 nan 8.250 nan 0.000 0.469 136 Q N 2.659 122.086 119.800 -0.622 0.000 2.255 136 Q HA 0.015 4.353 4.340 -0.003 0.000 0.280 136 Q C -2.248 173.294 176.000 -0.763 0.000 1.068 136 Q CA -1.312 53.811 55.803 -1.133 0.000 0.911 136 Q CB 0.702 29.168 28.738 -0.455 0.000 1.157 136 Q HN -0.030 nan 8.270 nan 0.000 0.380 137 P HA 0.098 nan 4.420 nan 0.000 0.276 137 P C -0.790 176.327 177.300 -0.305 0.000 1.261 137 P CA -0.238 62.583 63.100 -0.465 0.000 0.800 137 P CB 0.722 32.181 31.700 -0.402 0.000 1.066 138 D N -0.744 119.556 120.400 -0.167 0.000 2.336 138 D HA 0.050 4.689 4.640 -0.003 0.000 0.228 138 D C 0.730 176.999 176.300 -0.052 0.000 1.120 138 D CA 0.483 54.428 54.000 -0.091 0.000 0.839 138 D CB -0.176 40.589 40.800 -0.059 0.000 0.932 138 D HN 0.426 nan 8.370 nan 0.000 0.509 139 T N -2.762 111.754 114.554 -0.063 0.000 2.944 139 T HA 0.339 4.688 4.350 -0.003 0.000 0.284 139 T C 1.126 175.850 174.700 0.041 0.000 1.010 139 T CA -0.653 61.443 62.100 -0.007 0.000 1.025 139 T CB 2.825 71.692 68.868 -0.003 0.000 1.079 139 T HN -0.282 nan 8.240 nan 0.000 0.516 140 E N 0.241 120.482 120.200 0.068 0.000 2.076 140 E HA 0.001 4.349 4.350 -0.003 0.000 0.190 140 E C 0.796 177.482 176.600 0.143 0.000 0.979 140 E CA 0.854 57.315 56.400 0.101 0.000 0.807 140 E CB 0.039 29.788 29.700 0.081 0.000 0.761 140 E HN 0.596 nan 8.360 nan 0.000 0.454 141 Q N 0.995 120.874 119.800 0.131 0.000 2.535 141 Q HA 0.057 4.395 4.340 -0.003 0.000 0.228 141 Q C -0.036 176.088 176.000 0.208 0.000 1.062 141 Q CA -0.028 55.857 55.803 0.138 0.000 0.967 141 Q CB 0.160 28.958 28.738 0.101 0.000 1.273 141 Q HN 0.104 nan 8.270 nan 0.000 0.554 142 E N 1.157 121.442 120.200 0.142 0.000 2.442 142 E HA -0.081 4.268 4.350 -0.003 0.000 0.262 142 E C -0.122 176.583 176.600 0.174 0.000 1.004 142 E CA 0.492 56.948 56.400 0.093 0.000 0.928 142 E CB 0.256 29.962 29.700 0.010 0.000 0.937 142 E HN 0.666 nan 8.360 nan 0.000 0.446 143 W N 2.992 124.295 121.300 0.005 0.000 1.952 143 W HA 0.274 4.933 4.660 -0.002 0.000 0.236 143 W C -0.989 175.517 176.519 -0.021 0.000 0.880 143 W CA -0.268 57.071 57.345 -0.009 0.000 1.095 143 W CB -0.170 29.281 29.460 -0.015 0.000 0.933 143 W HN 0.134 nan 8.180 nan 0.000 0.553 144 V N 4.340 123.852 119.914 -0.669 0.000 2.385 144 V HA 0.443 4.561 4.120 -0.003 0.000 0.269 144 V C 0.583 176.511 176.094 -0.278 0.000 1.043 144 V CA 0.621 62.527 62.300 -0.656 0.000 0.906 144 V CB 0.606 31.897 31.823 -0.886 0.000 0.995 144 V HN 0.180 nan 8.190 nan 0.000 0.467 145 T N 2.649 117.109 114.554 -0.157 0.000 2.906 145 T HA 0.516 4.864 4.350 -0.003 0.000 0.295 145 T C -2.294 172.369 174.700 -0.061 0.000 1.075 145 T CA -2.088 59.964 62.100 -0.081 0.000 1.005 145 T CB 2.439 71.288 68.868 -0.030 0.000 1.136 145 T HN 0.267 nan 8.240 nan 0.000 0.498 146 P HA 0.013 nan 4.420 nan 0.000 0.216 146 P C 1.822 179.117 177.300 -0.008 0.000 1.150 146 P CA 1.428 64.515 63.100 -0.021 0.000 0.837 146 P CB -0.374 31.319 31.700 -0.012 0.000 0.786 147 G N 0.117 108.914 108.800 -0.005 0.000 2.446 147 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.217 147 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.217 147 G C 1.528 176.433 174.900 0.009 0.000 1.168 147 G CA 0.695 45.798 45.100 0.005 0.000 0.771 147 G HN 0.288 nan 8.290 nan 0.000 0.551 148 L N -0.038 121.190 121.223 0.008 0.000 2.017 148 L HA 0.026 4.364 4.340 -0.003 0.000 0.208 148 L C 2.798 179.671 176.870 0.005 0.000 1.073 148 L CA 1.186 56.036 54.840 0.017 0.000 0.745 148 L CB -0.182 41.903 42.059 0.043 0.000 0.894 148 L HN 0.218 nan 8.230 nan 0.000 0.432 149 L N -0.493 120.728 121.223 -0.003 0.000 2.093 149 L HA -0.112 4.227 4.340 -0.003 0.000 0.208 149 L C 2.635 179.563 176.870 0.098 0.000 1.085 149 L CA 1.150 56.015 54.840 0.042 0.000 0.755 149 L CB -1.299 40.778 42.059 0.029 0.000 0.904 149 L HN 0.418 nan 8.230 nan 0.000 0.435 150 G N -0.212 108.617 108.800 0.048 0.000 2.446 150 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.217 150 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.217 150 G C 1.170 176.099 174.900 0.048 0.000 1.168 150 G CA 0.986 46.111 45.100 0.041 0.000 0.771 150 G HN 0.297 nan 8.290 nan 0.000 0.551 151 D N 0.462 120.883 120.400 0.036 0.000 2.123 151 D HA -0.071 4.567 4.640 -0.003 0.000 0.196 151 D C 2.642 178.964 176.300 0.036 0.000 0.992 151 D CA 0.528 54.544 54.000 0.027 0.000 0.833 151 D CB -0.258 40.550 40.800 0.013 0.000 0.954 151 D HN 0.311 nan 8.370 nan 0.000 0.455 152 L N 0.648 121.898 121.223 0.045 0.000 2.056 152 L HA -0.117 4.221 4.340 -0.003 0.000 0.207 152 L C 2.586 179.582 176.870 0.210 0.000 1.078 152 L CA 1.022 55.889 54.840 0.045 0.000 0.749 152 L CB -0.433 41.531 42.059 -0.158 0.000 0.901 152 L HN -0.033 nan 8.230 nan 0.000 0.433 153 A N 0.079 123.063 122.820 0.273 0.000 1.917 153 A HA -0.294 4.025 4.320 -0.003 0.000 0.219 153 A C 2.393 180.025 177.584 0.079 0.000 1.182 153 A CA 2.174 54.302 52.037 0.151 0.000 0.633 153 A CB -0.504 18.515 19.000 0.031 0.000 0.819 153 A HN 0.330 nan 8.150 nan 0.000 0.448 154 K N -0.002 120.434 120.400 0.061 0.000 2.057 154 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 154 K C 2.166 178.789 176.600 0.037 0.000 1.049 154 K CA 1.725 58.034 56.287 0.036 0.000 0.931 154 K CB -0.138 32.378 32.500 0.026 0.000 0.714 154 K HN 0.652 nan 8.250 nan 0.000 0.440 155 S N -0.992 114.734 115.700 0.044 0.000 2.470 155 S HA -0.054 4.414 4.470 -0.003 0.000 0.225 155 S C 1.664 176.292 174.600 0.046 0.000 1.006 155 S CA 1.047 59.267 58.200 0.034 0.000 0.934 155 S CB 0.212 63.423 63.200 0.019 0.000 0.778 155 S HN 0.460 nan 8.310 nan 0.000 0.517 156 T N -1.097 113.502 114.554 0.075 0.000 2.959 156 T HA 0.261 4.610 4.350 -0.003 0.000 0.254 156 T C 0.757 175.511 174.700 0.089 0.000 1.003 156 T CA 0.481 62.635 62.100 0.091 0.000 0.950 156 T CB 0.220 69.164 68.868 0.127 0.000 1.090 156 T HN 0.542 nan 8.240 nan 0.000 0.503 157 T N -0.781 113.813 114.554 0.067 0.000 2.773 157 T HA 0.524 4.873 4.350 -0.003 0.000 0.278 157 T C 0.282 174.989 174.700 0.012 0.000 1.011 157 T CA -0.929 61.189 62.100 0.030 0.000 1.014 157 T CB 2.126 70.982 68.868 -0.020 0.000 1.293 157 T HN -0.075 nan 8.240 nan 0.000 0.554 158 K N -0.304 120.092 120.400 -0.006 0.000 2.426 158 K HA 0.308 4.627 4.320 -0.003 0.000 0.193 158 K C 0.217 176.805 176.600 -0.020 0.000 1.028 158 K CA 0.139 56.420 56.287 -0.010 0.000 1.047 158 K CB -0.201 32.289 32.500 -0.016 0.000 0.821 158 K HN 0.513 nan 8.250 nan 0.000 0.513 159 I N 2.177 122.726 120.570 -0.035 0.000 2.474 159 I HA 0.009 4.177 4.170 -0.003 0.000 0.287 159 I C 0.167 176.268 176.117 -0.026 0.000 1.048 159 I CA -0.295 60.978 61.300 -0.045 0.000 1.383 159 I CB 0.758 38.704 38.000 -0.090 0.000 1.412 159 I HN -0.144 nan 8.210 nan 0.000 0.531 160 K N 7.358 127.747 120.400 -0.018 0.000 2.368 160 K HA 0.143 4.461 4.320 -0.003 0.000 0.282 160 K C -1.683 174.913 176.600 -0.007 0.000 1.035 160 K CA -1.276 55.006 56.287 -0.008 0.000 0.973 160 K CB 0.619 33.117 32.500 -0.004 0.000 0.957 160 K HN 0.268 nan 8.250 nan 0.000 0.474 161 P HA -0.289 nan 4.420 nan 0.000 0.216 161 P C 1.098 178.400 177.300 0.003 0.000 1.157 161 P CA 1.421 64.524 63.100 0.005 0.000 0.880 161 P CB 0.160 31.866 31.700 0.010 0.000 0.791 162 E N -0.989 119.213 120.200 0.003 0.000 2.150 162 E HA -0.128 4.221 4.350 -0.003 0.000 0.193 162 E C 1.515 178.119 176.600 0.006 0.000 0.985 162 E CA 1.561 57.964 56.400 0.004 0.000 0.814 162 E CB -1.700 28.002 29.700 0.004 0.000 0.752 162 E HN 0.171 nan 8.360 nan 0.000 0.466 163 T N 2.278 116.835 114.554 0.005 0.000 2.674 163 T HA -0.100 4.248 4.350 -0.003 0.000 0.265 163 T C 2.007 176.717 174.700 0.017 0.000 1.039 163 T CA 1.346 63.452 62.100 0.010 0.000 1.150 163 T CB -0.400 68.472 68.868 0.007 0.000 0.864 163 T HN 0.131 nan 8.240 nan 0.000 0.427 164 L N 0.707 121.930 121.223 -0.000 0.000 2.042 164 L HA -0.127 4.211 4.340 -0.003 0.000 0.210 164 L C 2.452 179.328 176.870 0.010 0.000 1.076 164 L CA 1.693 56.528 54.840 -0.008 0.000 0.749 164 L CB -0.258 41.774 42.059 -0.046 0.000 0.893 164 L HN 0.145 nan 8.230 nan 0.000 0.432 165 K N -0.616 119.789 120.400 0.008 0.000 2.097 165 K HA -0.236 4.082 4.320 -0.003 0.000 0.205 165 K C 1.997 178.606 176.600 0.015 0.000 1.050 165 K CA 1.587 57.880 56.287 0.010 0.000 0.938 165 K CB -0.139 32.365 32.500 0.007 0.000 0.718 165 K HN 0.456 nan 8.250 nan 0.000 0.442 166 E N 1.235 121.445 120.200 0.017 0.000 2.058 166 E HA -0.203 4.145 4.350 -0.003 0.000 0.194 166 E C 1.688 178.305 176.600 0.028 0.000 0.997 166 E CA 1.164 57.574 56.400 0.017 0.000 0.801 166 E CB 0.117 29.825 29.700 0.014 0.000 0.746 166 E HN 0.223 nan 8.360 nan 0.000 0.450 167 N N 0.490 119.221 118.700 0.052 0.000 2.244 167 N HA -0.127 4.612 4.740 -0.003 0.000 0.183 167 N C 2.048 177.612 175.510 0.090 0.000 1.016 167 N CA 0.783 53.887 53.050 0.090 0.000 0.866 167 N CB -0.175 38.427 38.487 0.192 0.000 0.980 167 N HN 0.258 nan 8.380 nan 0.000 0.430 168 L N 0.679 121.941 121.223 0.064 0.000 2.017 168 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 168 L C 2.130 179.018 176.870 0.031 0.000 1.073 168 L CA 1.342 56.209 54.840 0.046 0.000 0.745 168 L CB -0.470 41.601 42.059 0.020 0.000 0.894 168 L HN 0.069 nan 8.230 nan 0.000 0.432 169 D N 0.257 120.669 120.400 0.021 0.000 2.144 169 D HA -0.178 4.460 4.640 -0.003 0.000 0.199 169 D C 2.027 178.333 176.300 0.011 0.000 0.984 169 D CA 1.299 55.306 54.000 0.012 0.000 0.834 169 D CB 0.137 40.942 40.800 0.007 0.000 0.955 169 D HN 0.126 nan 8.370 nan 0.000 0.465 170 K N 0.149 120.556 120.400 0.012 0.000 2.418 170 K HA 0.022 4.340 4.320 -0.003 0.000 0.195 170 K C 0.008 176.608 176.600 0.001 0.000 1.035 170 K CA 0.336 56.623 56.287 0.000 0.000 1.003 170 K CB 0.202 32.696 32.500 -0.011 0.000 0.793 170 K HN 0.189 nan 8.250 nan 0.000 0.494 171 E N 0.178 120.391 120.200 0.023 0.000 2.360 171 E HA -0.236 4.112 4.350 -0.003 0.000 0.238 171 E C 0.246 176.853 176.600 0.013 0.000 1.186 171 E CA 0.409 56.831 56.400 0.037 0.000 0.719 171 E CB -1.639 28.076 29.700 0.026 0.000 1.236 171 E HN 0.311 nan 8.360 nan 0.000 0.386 172 T N -0.758 113.790 114.554 -0.010 0.000 2.699 172 T HA -0.193 4.155 4.350 -0.003 0.000 0.268 172 T C 1.038 175.543 174.700 -0.325 0.000 1.036 172 T CA 1.554 63.543 62.100 -0.186 0.000 1.147 172 T CB -0.184 68.534 68.868 -0.250 0.000 0.862 172 T HN 0.272 nan 8.240 nan 0.000 0.446 173 F N 0.581 120.532 119.950 0.002 0.000 2.660 173 F HA 0.527 5.053 4.527 -0.002 0.000 0.297 173 F C 1.882 177.691 175.800 0.015 0.000 1.132 173 F CA -0.664 57.342 58.000 0.010 0.000 1.372 173 F CB -0.430 38.579 39.000 0.016 0.000 1.003 173 F HN 0.072 nan 8.300 nan 0.000 0.524 174 A N 0.244 123.123 122.820 0.097 0.000 1.948 174 A HA -0.272 4.047 4.320 -0.003 0.000 0.220 174 A C 2.480 180.100 177.584 0.061 0.000 1.177 174 A CA 2.263 54.342 52.037 0.071 0.000 0.636 174 A CB -1.007 18.012 19.000 0.032 0.000 0.815 174 A HN 0.434 nan 8.150 nan 0.000 0.449 175 S N -1.005 114.721 115.700 0.042 0.000 2.400 175 S HA -0.230 4.239 4.470 -0.003 0.000 0.232 175 S C 1.872 176.508 174.600 0.060 0.000 1.025 175 S CA 1.487 59.709 58.200 0.036 0.000 0.993 175 S CB -0.395 62.812 63.200 0.013 0.000 0.808 175 S HN 0.575 nan 8.310 nan 0.000 0.478 176 Q N 0.833 120.697 119.800 0.106 0.000 2.123 176 Q HA 0.107 4.445 4.340 -0.003 0.000 0.199 176 Q C 2.576 178.620 176.000 0.073 0.000 0.966 176 Q CA 1.225 57.092 55.803 0.107 0.000 0.845 176 Q CB -0.842 28.001 28.738 0.175 0.000 0.907 176 Q HN 0.579 nan 8.270 nan 0.000 0.439 177 V N 1.691 121.655 119.914 0.084 0.000 2.427 177 V HA -0.188 3.931 4.120 -0.003 0.000 0.248 177 V C 2.178 178.295 176.094 0.039 0.000 1.051 177 V CA 1.526 63.864 62.300 0.063 0.000 1.048 177 V CB -0.389 31.480 31.823 0.076 0.000 0.666 177 V HN 0.261 nan 8.190 nan 0.000 0.456 178 E N 0.475 120.698 120.200 0.038 0.000 2.106 178 E HA -0.226 4.122 4.350 -0.003 0.000 0.192 178 E C 2.160 178.770 176.600 0.017 0.000 0.984 178 E CA 1.247 57.663 56.400 0.026 0.000 0.806 178 E CB -0.289 29.425 29.700 0.023 0.000 0.750 178 E HN 0.654 nan 8.360 nan 0.000 0.458 179 K N 1.076 121.486 120.400 0.018 0.000 2.032 179 K HA -0.199 4.119 4.320 -0.003 0.000 0.209 179 K C 1.463 178.061 176.600 -0.003 0.000 1.048 179 K CA 1.854 58.145 56.287 0.008 0.000 0.927 179 K CB 0.025 32.532 32.500 0.010 0.000 0.712 179 K HN -0.115 nan 8.250 nan 0.000 0.441 180 D N 0.178 120.573 120.400 -0.008 0.000 2.117 180 D HA -0.086 4.552 4.640 -0.003 0.000 0.198 180 D C 2.029 178.328 176.300 -0.002 0.000 0.982 180 D CA 1.188 55.173 54.000 -0.025 0.000 0.828 180 D CB -0.269 40.501 40.800 -0.051 0.000 0.967 180 D HN 0.162 nan 8.370 nan 0.000 0.464 181 S N 0.646 116.346 115.700 -0.000 0.000 2.370 181 S HA -0.156 4.312 4.470 -0.003 0.000 0.226 181 S C 1.404 176.007 174.600 0.005 0.000 1.033 181 S CA 1.140 59.342 58.200 0.003 0.000 1.011 181 S CB -0.237 62.971 63.200 0.014 0.000 0.852 181 S HN 0.240 nan 8.310 nan 0.000 0.457 182 D N 1.133 121.536 120.400 0.005 0.000 2.104 182 D HA -0.086 4.553 4.640 -0.003 0.000 0.194 182 D C 1.889 178.187 176.300 -0.003 0.000 0.994 182 D CA 0.674 54.675 54.000 0.001 0.000 0.830 182 D CB -0.489 40.312 40.800 0.000 0.000 0.959 182 D HN 0.221 nan 8.370 nan 0.000 0.452 183 L N 1.484 122.713 121.223 0.009 0.000 2.046 183 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 183 L C 1.714 178.590 176.870 0.010 0.000 1.077 183 L CA 1.967 56.823 54.840 0.027 0.000 0.747 183 L CB -0.960 41.136 42.059 0.062 0.000 0.896 183 L HN 0.117 nan 8.230 nan 0.000 0.432 184 N N -1.663 117.050 118.700 0.021 0.000 2.223 184 N HA -0.250 4.488 4.740 -0.003 0.000 0.185 184 N C 1.739 177.175 175.510 -0.124 0.000 1.016 184 N CA 1.394 54.373 53.050 -0.117 0.000 0.863 184 N CB -0.292 38.150 38.487 -0.076 0.000 0.983 184 N HN 0.564 nan 8.380 nan 0.000 0.429 185 Q N 0.215 119.985 119.800 -0.050 0.000 2.083 185 Q HA -0.116 4.222 4.340 -0.003 0.000 0.198 185 Q C 2.015 177.985 176.000 -0.048 0.000 0.969 185 Q CA 1.163 56.947 55.803 -0.031 0.000 0.838 185 Q CB -0.117 28.617 28.738 -0.006 0.000 0.900 185 Q HN 0.451 nan 8.270 nan 0.000 0.436 186 K N 0.329 120.698 120.400 -0.053 0.000 2.063 186 K HA -0.144 4.175 4.320 -0.003 0.000 0.208 186 K C 1.609 178.162 176.600 -0.079 0.000 1.048 186 K CA 1.225 57.480 56.287 -0.053 0.000 0.928 186 K CB 0.159 32.632 32.500 -0.044 0.000 0.713 186 K HN 0.136 nan 8.250 nan 0.000 0.442 187 M N 0.692 120.204 119.600 -0.146 0.000 2.561 187 M HA -0.010 4.469 4.480 -0.003 0.000 0.238 187 M C 0.281 176.501 176.300 -0.132 0.000 1.131 187 M CA 0.467 55.657 55.300 -0.184 0.000 1.046 187 M CB -1.118 31.221 32.600 -0.436 0.000 1.532 187 M HN 0.318 nan 8.290 nan 0.000 0.497 188 N N 1.785 120.422 118.700 -0.105 0.000 2.740 188 N HA -0.147 4.591 4.740 -0.003 0.000 0.248 188 N C -0.772 174.704 175.510 -0.057 0.000 1.062 188 N CA -0.227 52.789 53.050 -0.056 0.000 0.704 188 N CB -0.301 38.168 38.487 -0.030 0.000 0.968 188 N HN 0.140 nan 8.380 nan 0.000 0.547 189 I N 1.589 122.091 120.570 -0.113 0.000 2.668 189 I HA -0.106 4.062 4.170 -0.003 0.000 0.285 189 I C 1.659 177.861 176.117 0.141 0.000 1.168 189 I CA 0.842 62.101 61.300 -0.068 0.000 1.424 189 I CB 1.085 38.954 38.000 -0.220 0.000 1.377 189 I HN 0.349 nan 8.210 nan 0.000 0.560 190 Q N 4.548 124.428 119.800 0.134 0.000 2.423 190 Q HA 0.404 4.743 4.340 -0.003 0.000 0.231 190 Q C 0.286 176.382 176.000 0.160 0.000 0.894 190 Q CA 0.459 56.328 55.803 0.112 0.000 0.938 190 Q CB 0.957 29.713 28.738 0.030 0.000 1.079 190 Q HN 0.772 nan 8.270 nan 0.000 0.552 191 A N 0.736 123.717 122.820 0.268 0.000 2.606 191 A HA 0.638 4.956 4.320 -0.003 0.000 0.293 191 A C -0.762 176.982 177.584 0.268 0.000 1.082 191 A CA -0.491 51.717 52.037 0.285 0.000 0.685 191 A CB 1.286 20.368 19.000 0.136 0.000 1.284 191 A HN 0.068 nan 8.150 nan 0.000 0.408 192 T N 0.357 115.065 114.554 0.256 0.000 2.888 192 T HA 0.835 5.183 4.350 -0.003 0.000 0.284 192 T C -2.878 171.767 174.700 -0.091 0.000 1.017 192 T CA -1.934 60.213 62.100 0.079 0.000 1.022 192 T CB 1.634 70.566 68.868 0.105 0.000 1.013 192 T HN 0.465 nan 8.240 nan 0.000 0.465 193 P HA 0.368 nan 4.420 nan 0.000 0.282 193 P C -0.752 176.474 177.300 -0.123 0.000 1.249 193 P CA -0.352 62.599 63.100 -0.248 0.000 0.806 193 P CB 0.768 32.170 31.700 -0.497 0.000 0.984 194 T N 3.260 117.812 114.554 -0.003 0.000 2.779 194 T HA 0.453 4.801 4.350 -0.003 0.000 0.280 194 T C 0.023 174.804 174.700 0.136 0.000 0.987 194 T CA -0.319 61.820 62.100 0.065 0.000 0.966 194 T CB 0.315 69.230 68.868 0.079 0.000 0.933 194 T HN 0.173 nan 8.240 nan 0.000 0.442 195 I N 3.543 124.151 120.570 0.063 0.000 2.378 195 I HA 0.387 4.555 4.170 -0.003 0.000 0.291 195 I C -0.570 175.594 176.117 0.079 0.000 0.992 195 I CA -1.124 60.240 61.300 0.107 0.000 1.154 195 I CB 0.998 39.058 38.000 0.100 0.000 1.315 195 I HN 0.651 nan 8.210 nan 0.000 0.448 196 Y N 4.357 124.715 120.300 0.098 0.000 2.360 196 Y HA 0.504 5.053 4.550 -0.003 0.000 0.337 196 Y C 0.186 176.122 175.900 0.060 0.000 1.039 196 Y CA -0.763 57.385 58.100 0.079 0.000 1.109 196 Y CB 2.161 40.680 38.460 0.098 0.000 1.201 196 Y HN 0.198 nan 8.280 nan 0.000 0.458 197 V N 5.280 125.283 119.914 0.149 0.000 2.326 197 V HA 0.226 4.345 4.120 -0.003 0.000 0.281 197 V C -0.054 176.092 176.094 0.088 0.000 1.015 197 V CA -0.974 61.383 62.300 0.095 0.000 0.823 197 V CB 0.351 32.193 31.823 0.032 0.000 1.009 197 V HN 1.015 nan 8.190 nan 0.000 0.436 198 N N 4.127 122.880 118.700 0.087 0.000 1.194 198 N HA -0.267 4.471 4.740 -0.003 0.000 0.131 198 N C 0.986 176.582 175.510 0.145 0.000 0.688 198 N CA 2.103 55.200 53.050 0.080 0.000 0.927 198 N CB -0.621 37.891 38.487 0.042 0.000 1.224 198 N HN 0.959 nan 8.380 nan 0.000 0.529 199 D N 0.979 121.450 120.400 0.119 0.000 2.328 199 D HA 0.037 4.675 4.640 -0.003 0.000 0.221 199 D C -0.351 176.042 176.300 0.155 0.000 1.072 199 D CA 0.555 54.654 54.000 0.165 0.000 0.850 199 D CB 0.003 40.859 40.800 0.094 0.000 0.922 199 D HN 0.199 nan 8.370 nan 0.000 0.516 200 K N 0.844 121.297 120.400 0.087 0.000 2.183 200 K HA 0.358 4.676 4.320 -0.003 0.000 0.274 200 K C -0.366 176.137 176.600 -0.162 0.000 1.009 200 K CA -0.941 55.335 56.287 -0.019 0.000 0.888 200 K CB 2.504 34.992 32.500 -0.019 0.000 1.078 200 K HN -0.102 nan 8.250 nan 0.000 0.459 201 V N 4.731 124.477 119.914 -0.281 0.000 2.406 201 V HA 0.151 4.269 4.120 -0.003 0.000 0.272 201 V C 0.732 176.688 176.094 -0.230 0.000 1.043 201 V CA -0.804 61.208 62.300 -0.480 0.000 0.915 201 V CB 0.688 32.228 31.823 -0.471 0.000 0.988 201 V HN 0.524 nan 8.190 nan 0.000 0.466 202 I N 5.285 125.750 120.570 -0.175 0.000 2.556 202 I HA 0.135 4.303 4.170 -0.003 0.000 0.284 202 I C 1.387 177.483 176.117 -0.034 0.000 1.114 202 I CA 0.385 61.654 61.300 -0.053 0.000 1.418 202 I CB 0.783 38.801 38.000 0.031 0.000 1.394 202 I HN 0.721 nan 8.210 nan 0.000 0.552 203 K N 3.645 124.036 120.400 -0.015 0.000 2.116 203 K HA -0.054 4.265 4.320 -0.003 0.000 0.203 203 K C 0.516 177.138 176.600 0.036 0.000 1.052 203 K CA 0.871 57.158 56.287 -0.001 0.000 0.952 203 K CB 0.070 32.564 32.500 -0.009 0.000 0.729 203 K HN 0.432 nan 8.250 nan 0.000 0.446 204 N N 0.299 119.021 118.700 0.035 0.000 2.577 204 N HA 0.041 4.779 4.740 -0.003 0.000 0.275 204 N C 0.225 175.737 175.510 0.003 0.000 1.091 204 N CA -0.732 52.324 53.050 0.009 0.000 0.843 204 N CB 0.607 39.059 38.487 -0.057 0.000 1.295 204 N HN -0.016 nan 8.380 nan 0.000 0.530 205 F N 2.376 122.386 119.950 0.101 0.000 2.307 205 F HA 0.074 4.600 4.527 -0.002 0.000 0.301 205 F C 1.411 177.386 175.800 0.292 0.000 1.076 205 F CA 1.094 59.201 58.000 0.180 0.000 1.383 205 F CB -0.308 38.750 39.000 0.097 0.000 1.055 205 F HN 0.418 nan 8.300 nan 0.000 0.526 206 A N -0.681 121.598 122.820 -0.901 0.000 2.238 206 A HA 0.035 4.353 4.320 -0.003 0.000 0.210 206 A C 0.534 178.016 177.584 -0.169 0.000 1.179 206 A CA 0.399 52.062 52.037 -0.622 0.000 0.827 206 A CB -0.516 17.966 19.000 -0.864 0.000 0.856 206 A HN 0.348 nan 8.150 nan 0.000 0.488 207 D N -0.791 119.559 120.400 -0.083 0.000 2.479 207 D HA 0.154 4.792 4.640 -0.003 0.000 0.218 207 D C 0.413 176.776 176.300 0.105 0.000 1.131 207 D CA -0.622 53.382 54.000 0.006 0.000 0.916 207 D CB 0.017 40.803 40.800 -0.022 0.000 1.022 207 D HN 0.292 nan 8.370 nan 0.000 0.515 208 Y N 2.999 123.305 120.300 0.011 0.000 2.274 208 Y HA -0.153 4.395 4.550 -0.003 0.000 0.290 208 Y C 1.629 177.560 175.900 0.052 0.000 1.145 208 Y CA 1.703 59.831 58.100 0.046 0.000 1.203 208 Y CB -0.044 38.433 38.460 0.028 0.000 0.984 208 Y HN 0.434 nan 8.280 nan 0.000 0.533 209 D N -0.181 120.199 120.400 -0.033 0.000 2.104 209 D HA -0.238 4.401 4.640 -0.003 0.000 0.194 209 D C 2.186 178.413 176.300 -0.121 0.000 0.994 209 D CA 1.814 55.752 54.000 -0.103 0.000 0.830 209 D CB -0.293 40.489 40.800 -0.030 0.000 0.959 209 D HN 0.547 nan 8.370 nan 0.000 0.452 210 E N -0.382 119.779 120.200 -0.064 0.000 2.058 210 E HA -0.179 4.170 4.350 -0.003 0.000 0.194 210 E C 2.328 178.886 176.600 -0.070 0.000 0.997 210 E CA 1.017 57.387 56.400 -0.050 0.000 0.801 210 E CB -0.145 29.546 29.700 -0.016 0.000 0.746 210 E HN 0.430 nan 8.360 nan 0.000 0.450 211 I N 0.727 121.257 120.570 -0.066 0.000 2.202 211 I HA -0.259 3.910 4.170 -0.003 0.000 0.242 211 I C 2.741 178.753 176.117 -0.175 0.000 1.091 211 I CA 1.139 62.416 61.300 -0.037 0.000 1.368 211 I CB -0.231 37.858 38.000 0.149 0.000 1.058 211 I HN 0.078 nan 8.210 nan 0.000 0.410 212 K N 1.014 121.172 120.400 -0.403 0.000 2.026 212 K HA -0.192 4.126 4.320 -0.003 0.000 0.208 212 K C 1.990 178.503 176.600 -0.145 0.000 1.048 212 K CA 1.514 57.611 56.287 -0.318 0.000 0.929 212 K CB 0.018 32.201 32.500 -0.529 0.000 0.713 212 K HN 0.311 nan 8.250 nan 0.000 0.439 213 E N -0.467 119.653 120.200 -0.132 0.000 2.150 213 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 213 E C 1.880 178.433 176.600 -0.078 0.000 0.985 213 E CA 1.370 57.725 56.400 -0.075 0.000 0.814 213 E CB 0.030 29.695 29.700 -0.058 0.000 0.752 213 E HN 0.365 nan 8.360 nan 0.000 0.466 214 T N 1.594 116.093 114.554 -0.091 0.000 2.812 214 T HA -0.071 4.277 4.350 -0.003 0.000 0.264 214 T C 2.055 176.686 174.700 -0.115 0.000 1.042 214 T CA 0.689 62.741 62.100 -0.079 0.000 1.140 214 T CB -0.136 68.698 68.868 -0.057 0.000 0.870 214 T HN 0.093 nan 8.240 nan 0.000 0.445 215 I N 1.135 121.586 120.570 -0.198 0.000 2.163 215 I HA -0.198 3.970 4.170 -0.003 0.000 0.243 215 I C 2.603 178.555 176.117 -0.276 0.000 1.085 215 I CA 1.495 62.594 61.300 -0.336 0.000 1.347 215 I CB -0.401 37.146 38.000 -0.754 0.000 1.044 215 I HN 0.308 nan 8.210 nan 0.000 0.408 216 E N 0.607 120.693 120.200 -0.191 0.000 2.110 216 E HA -0.269 4.079 4.350 -0.003 0.000 0.193 216 E C 2.153 178.730 176.600 -0.038 0.000 0.988 216 E CA 1.112 57.480 56.400 -0.054 0.000 0.804 216 E CB -0.070 29.650 29.700 0.034 0.000 0.745 216 E HN 0.350 nan 8.360 nan 0.000 0.458 217 K N 0.756 121.128 120.400 -0.047 0.000 2.097 217 K HA -0.164 4.155 4.320 -0.003 0.000 0.205 217 K C 1.912 178.494 176.600 -0.030 0.000 1.050 217 K CA 1.037 57.305 56.287 -0.031 0.000 0.938 217 K CB 0.230 32.712 32.500 -0.030 0.000 0.718 217 K HN -0.036 nan 8.250 nan 0.000 0.442 218 E N 0.830 121.002 120.200 -0.047 0.000 2.106 218 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 218 E C 2.076 178.657 176.600 -0.030 0.000 0.984 218 E CA 0.769 57.146 56.400 -0.037 0.000 0.806 218 E CB -0.089 29.583 29.700 -0.046 0.000 0.750 218 E HN 0.361 nan 8.360 nan 0.000 0.458 219 L N 0.605 121.803 121.223 -0.041 0.000 2.017 219 L HA -0.207 4.132 4.340 -0.003 0.000 0.208 219 L C 2.554 179.425 176.870 0.002 0.000 1.073 219 L CA 1.187 56.018 54.840 -0.015 0.000 0.745 219 L CB -0.280 41.778 42.059 -0.001 0.000 0.894 219 L HN 0.040 nan 8.230 nan 0.000 0.432 220 K N 0.352 120.753 120.400 0.001 0.000 2.032 220 K HA -0.140 4.178 4.320 -0.003 0.000 0.209 220 K C 1.940 178.542 176.600 0.004 0.000 1.048 220 K CA 1.573 57.863 56.287 0.006 0.000 0.927 220 K CB -0.839 31.663 32.500 0.004 0.000 0.712 220 K HN 0.280 nan 8.250 nan 0.000 0.441 221 G N 1.273 110.072 108.800 -0.001 0.000 2.450 221 G HA2 -0.192 3.767 3.960 -0.003 0.000 0.220 221 G HA3 -0.192 3.767 3.960 -0.003 0.000 0.220 221 G C 0.531 175.433 174.900 0.004 0.000 1.130 221 G CA 0.690 45.791 45.100 0.001 0.000 0.760 221 G HN 0.154 nan 8.290 nan 0.000 0.557 222 K N 0.000 120.403 120.400 0.004 0.000 2.780 222 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 222 K CA 0.000 56.292 56.287 0.008 0.000 0.838 222 K CB 0.000 32.505 32.500 0.009 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543