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 1o9i_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFKHTRKLQY NAKPDRSDPI MARRLQESLG GQWGETTGMM SFLSQGWAST DATA SEQUENCE GAEKYKDLLL DTGTEEMAHV EMISTMIGYL LEDAPFGPED LKRDPSLATT DATA SEQUENCE MAGMDPEHSL VHGLNASLNN PNGAAWNAGY VTSSGNLVAD MRFNVVRESE DATA SEQUENCE ARLQVSRLYS MTEDEGVRDM LKFLLARETQ HQLQFMKAQE ELEEKYGIIV DATA SEQUENCE PGDMKEIEHS EFSHVLMNFS DGDGSKAFEG QVAKDGEKFT YQENPEAMGG DATA SEQUENCE IPHIKPGDPR LHNHQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.136 176.300 -0.274 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 F N 1.626 121.628 119.950 0.086 0.000 2.579 2 F HA 0.750 5.271 4.527 -0.010 0.000 0.324 2 F C -0.235 175.614 175.800 0.082 0.000 1.058 2 F CA -0.621 57.435 58.000 0.094 0.000 0.944 2 F CB 1.703 40.768 39.000 0.109 0.000 1.245 2 F HN 0.258 nan 8.300 nan 0.000 0.477 3 K N 0.430 120.999 120.400 0.280 0.000 2.443 3 K HA 0.356 4.671 4.320 -0.007 0.000 0.251 3 K C -1.531 175.214 176.600 0.241 0.000 0.972 3 K CA -0.710 55.700 56.287 0.205 0.000 0.833 3 K CB 2.350 34.925 32.500 0.125 0.000 1.317 3 K HN 0.763 nan 8.250 nan 0.000 0.441 4 H N 0.088 119.212 119.070 0.090 0.000 2.637 4 H HA 0.389 4.941 4.556 -0.007 0.000 0.363 4 H C -1.328 174.032 175.328 0.052 0.000 1.131 4 H CA -0.175 55.915 56.048 0.070 0.000 1.183 4 H CB 2.283 32.075 29.762 0.050 0.000 1.637 4 H HN 0.532 nan 8.280 nan 0.000 0.531 5 T N 3.210 117.422 114.554 -0.570 0.000 2.856 5 T HA 0.247 4.593 4.350 -0.007 0.000 0.283 5 T C 1.108 175.364 174.700 -0.740 0.000 1.008 5 T CA -0.731 61.096 62.100 -0.455 0.000 0.997 5 T CB 0.983 69.734 68.868 -0.195 0.000 0.992 5 T HN 0.643 nan 8.240 nan 0.000 0.454 6 R N 2.240 122.542 120.500 -0.330 0.000 2.193 6 R HA 0.058 4.394 4.340 -0.007 0.000 0.229 6 R C 0.407 176.658 176.300 -0.082 0.000 1.110 6 R CA 0.756 56.785 56.100 -0.117 0.000 0.988 6 R CB -0.184 30.117 30.300 0.000 0.000 0.871 6 R HN 0.581 nan 8.270 nan 0.000 0.458 7 K N 1.456 121.794 120.400 -0.102 0.000 2.368 7 K HA 0.118 4.434 4.320 -0.007 0.000 0.282 7 K C 0.108 176.682 176.600 -0.044 0.000 1.035 7 K CA -0.106 56.146 56.287 -0.058 0.000 0.973 7 K CB 0.618 33.086 32.500 -0.053 0.000 0.957 7 K HN -0.046 nan 8.250 nan 0.000 0.474 8 L N 2.731 123.946 121.223 -0.013 0.000 2.452 8 L HA -0.033 4.302 4.340 -0.007 0.000 0.267 8 L C 2.055 178.930 176.870 0.009 0.000 1.188 8 L CA 0.115 54.965 54.840 0.017 0.000 0.821 8 L CB 0.411 42.481 42.059 0.019 0.000 1.102 8 L HN 0.752 nan 8.230 nan 0.000 0.470 9 Q N 1.548 121.388 119.800 0.067 0.000 2.096 9 Q HA -0.170 4.166 4.340 -0.007 0.000 0.204 9 Q C -0.528 175.454 176.000 -0.030 0.000 0.982 9 Q CA 1.694 57.547 55.803 0.085 0.000 0.850 9 Q CB 0.267 29.146 28.738 0.234 0.000 0.901 9 Q HN 0.586 nan 8.270 nan 0.000 0.422 10 Y N -0.762 119.367 120.300 -0.285 0.000 2.625 10 Y HA 0.241 4.787 4.550 -0.008 0.000 0.338 10 Y C -0.972 174.775 175.900 -0.255 0.000 1.123 10 Y CA -1.515 56.287 58.100 -0.495 0.000 1.046 10 Y CB 1.017 38.661 38.460 -1.361 0.000 1.299 10 Y HN 0.052 nan 8.280 nan 0.000 0.464 11 N N 1.993 120.259 118.700 -0.723 0.000 2.219 11 N HA 0.211 4.947 4.740 -0.007 0.000 0.263 11 N C -0.493 174.986 175.510 -0.052 0.000 1.269 11 N CA 1.386 54.225 53.050 -0.351 0.000 0.831 11 N CB 0.752 38.979 38.487 -0.433 0.000 1.059 11 N HN 0.751 nan 8.380 nan 0.000 0.475 12 A N 3.372 126.190 122.820 -0.003 0.000 2.585 12 A HA 0.185 4.500 4.320 -0.007 0.000 0.281 12 A C -0.010 177.634 177.584 0.101 0.000 0.945 12 A CA -0.520 51.568 52.037 0.085 0.000 1.031 12 A CB -0.061 19.015 19.000 0.127 0.000 1.221 12 A HN 0.618 nan 8.150 nan 0.000 0.496 13 K N 1.925 122.281 120.400 -0.074 0.000 2.323 13 K HA 0.538 4.853 4.320 -0.007 0.000 0.259 13 K C -3.005 173.438 176.600 -0.261 0.000 0.947 13 K CA -2.150 53.912 56.287 -0.375 0.000 0.819 13 K CB 2.319 34.452 32.500 -0.611 0.000 1.109 13 K HN 0.155 nan 8.250 nan 0.000 0.429 14 P HA 0.135 nan 4.420 nan 0.000 0.278 14 P C -0.481 176.723 177.300 -0.159 0.000 1.258 14 P CA -0.232 62.791 63.100 -0.128 0.000 0.811 14 P CB 0.944 32.608 31.700 -0.061 0.000 1.063 15 D N -0.090 120.250 120.400 -0.100 0.000 2.144 15 D HA -0.070 4.566 4.640 -0.007 0.000 0.200 15 D C 1.083 177.338 176.300 -0.075 0.000 0.978 15 D CA 1.520 55.467 54.000 -0.088 0.000 0.833 15 D CB 0.242 41.006 40.800 -0.060 0.000 0.961 15 D HN 0.522 nan 8.370 nan 0.000 0.470 16 R N -1.368 119.099 120.500 -0.055 0.000 2.764 16 R HA 0.556 4.892 4.340 -0.007 0.000 0.270 16 R C -0.745 175.549 176.300 -0.010 0.000 1.014 16 R CA -0.739 55.342 56.100 -0.030 0.000 0.904 16 R CB 0.983 31.270 30.300 -0.021 0.000 1.236 16 R HN -0.296 nan 8.270 nan 0.000 0.466 17 S N 0.513 116.218 115.700 0.009 0.000 2.579 17 S HA 0.175 4.641 4.470 -0.007 0.000 0.275 17 S C -0.499 174.112 174.600 0.019 0.000 1.345 17 S CA 0.139 58.355 58.200 0.025 0.000 1.031 17 S CB 0.348 63.569 63.200 0.034 0.000 0.892 17 S HN 0.618 nan 8.310 nan 0.000 0.529 18 D N 0.938 121.353 120.400 0.025 0.000 2.266 18 D HA 0.192 4.827 4.640 -0.007 0.000 0.218 18 D C -2.383 173.936 176.300 0.032 0.000 1.311 18 D CA -1.136 52.878 54.000 0.025 0.000 0.918 18 D CB 1.132 41.942 40.800 0.016 0.000 1.530 18 D HN 0.141 nan 8.370 nan 0.000 0.514 19 P HA -0.002 nan 4.420 nan 0.000 0.229 19 P C 1.618 178.966 177.300 0.081 0.000 1.160 19 P CA 0.087 63.218 63.100 0.052 0.000 0.777 19 P CB 0.670 32.411 31.700 0.069 0.000 0.814 20 I N -0.789 119.821 120.570 0.066 0.000 2.333 20 I HA -0.092 4.074 4.170 -0.007 0.000 0.246 20 I C 2.402 178.558 176.117 0.066 0.000 1.106 20 I CA 1.222 62.562 61.300 0.068 0.000 1.411 20 I CB -1.373 36.657 38.000 0.049 0.000 1.082 20 I HN -0.007 nan 8.210 nan 0.000 0.420 21 M N 1.328 120.958 119.600 0.050 0.000 2.159 21 M HA -0.071 4.405 4.480 -0.007 0.000 0.263 21 M C 2.270 178.607 176.300 0.061 0.000 1.063 21 M CA 1.792 57.120 55.300 0.047 0.000 1.110 21 M CB -0.484 32.133 32.600 0.029 0.000 1.374 21 M HN 0.185 nan 8.290 nan 0.000 0.411 22 A N 0.087 122.943 122.820 0.059 0.000 1.883 22 A HA -0.243 4.072 4.320 -0.007 0.000 0.217 22 A C 2.316 179.992 177.584 0.155 0.000 1.186 22 A CA 2.164 54.234 52.037 0.056 0.000 0.624 22 A CB -0.864 18.112 19.000 -0.041 0.000 0.822 22 A HN 0.608 nan 8.150 nan 0.000 0.444 23 R N -0.421 120.202 120.500 0.205 0.000 2.083 23 R HA -0.161 4.175 4.340 -0.007 0.000 0.237 23 R C 2.416 178.791 176.300 0.124 0.000 1.137 23 R CA 1.706 57.934 56.100 0.213 0.000 0.951 23 R CB -0.284 30.107 30.300 0.152 0.000 0.851 23 R HN 0.553 nan 8.270 nan 0.000 0.434 24 R N 0.210 120.767 120.500 0.094 0.000 2.091 24 R HA -0.129 4.207 4.340 -0.007 0.000 0.238 24 R C 2.390 178.738 176.300 0.080 0.000 1.136 24 R CA 1.589 57.734 56.100 0.075 0.000 0.959 24 R CB -0.456 29.881 30.300 0.061 0.000 0.856 24 R HN 0.284 nan 8.270 nan 0.000 0.437 25 L N 1.041 122.315 121.223 0.084 0.000 2.362 25 L HA -0.150 4.186 4.340 -0.007 0.000 0.219 25 L C 2.366 179.289 176.870 0.089 0.000 1.134 25 L CA 0.712 55.600 54.840 0.081 0.000 0.807 25 L CB -0.273 41.830 42.059 0.073 0.000 0.927 25 L HN 0.195 nan 8.230 nan 0.000 0.447 26 Q N -0.200 119.664 119.800 0.106 0.000 2.297 26 Q HA -0.259 4.077 4.340 -0.007 0.000 0.208 26 Q C 1.921 177.977 176.000 0.093 0.000 0.981 26 Q CA 1.207 57.072 55.803 0.103 0.000 0.876 26 Q CB -0.022 28.780 28.738 0.107 0.000 0.921 26 Q HN 0.469 nan 8.270 nan 0.000 0.446 27 E N 0.410 120.662 120.200 0.086 0.000 2.077 27 E HA -0.094 4.252 4.350 -0.007 0.000 0.193 27 E C 1.746 178.403 176.600 0.094 0.000 0.989 27 E CA 1.384 57.835 56.400 0.084 0.000 0.800 27 E CB -0.028 29.718 29.700 0.077 0.000 0.746 27 E HN 0.120 nan 8.360 nan 0.000 0.452 28 S N -0.383 115.372 115.700 0.092 0.000 2.481 28 S HA -0.023 4.442 4.470 -0.007 0.000 0.231 28 S C 1.434 176.088 174.600 0.091 0.000 0.996 28 S CA 0.619 58.877 58.200 0.097 0.000 0.942 28 S CB -0.074 63.179 63.200 0.089 0.000 0.768 28 S HN 0.237 nan 8.310 nan 0.000 0.520 29 L N 1.093 122.364 121.223 0.080 0.000 2.185 29 L HA 0.412 4.748 4.340 -0.007 0.000 0.198 29 L C 1.887 178.788 176.870 0.052 0.000 1.079 29 L CA 1.756 56.624 54.840 0.047 0.000 0.780 29 L CB -1.046 41.035 42.059 0.036 0.000 0.955 29 L HN 0.240 nan 8.230 nan 0.000 0.462 30 G N -0.842 108.031 108.800 0.121 0.000 3.159 30 G HA2 0.330 4.285 3.960 -0.007 0.000 0.232 30 G HA3 0.330 4.285 3.960 -0.007 0.000 0.232 30 G C 0.613 175.752 174.900 0.397 0.000 1.116 30 G CA 0.290 45.543 45.100 0.255 0.000 0.767 30 G HN 0.582 nan 8.290 nan 0.000 0.547 31 G N -0.740 108.194 108.800 0.223 0.000 2.562 31 G HA2 0.297 4.252 3.960 -0.007 0.000 0.275 31 G HA3 0.297 4.252 3.960 -0.007 0.000 0.275 31 G C 0.797 175.564 174.900 -0.222 0.000 1.196 31 G CA -0.020 45.117 45.100 0.061 0.000 0.908 31 G HN 0.211 nan 8.290 nan 0.000 0.524 32 Q N -0.534 118.796 119.800 -0.784 0.000 2.082 32 Q HA -0.176 4.160 4.340 -0.007 0.000 0.211 32 Q C 1.204 176.593 176.000 -1.018 0.000 1.002 32 Q CA 2.018 56.802 55.803 -1.697 0.000 0.868 32 Q CB -0.119 27.884 28.738 -1.226 0.000 0.931 32 Q HN 0.721 nan 8.270 nan 0.000 0.414 33 W N 0.067 121.224 121.300 -0.239 0.000 3.102 33 W HA 0.392 5.048 4.660 -0.006 0.000 0.401 33 W C 0.728 177.236 176.519 -0.018 0.000 1.070 33 W CA -0.534 56.749 57.345 -0.103 0.000 1.921 33 W CB 0.351 29.754 29.460 -0.096 0.000 1.118 33 W HN 0.171 nan 8.180 nan 0.000 0.647 34 G N 0.470 109.374 108.800 0.174 0.000 2.553 34 G HA2 0.011 3.966 3.960 -0.007 0.000 0.278 34 G HA3 0.011 3.966 3.960 -0.007 0.000 0.278 34 G C 0.889 175.875 174.900 0.143 0.000 1.349 34 G CA -0.257 44.939 45.100 0.161 0.000 1.037 34 G HN 0.047 nan 8.290 nan 0.000 0.508 35 E N -0.543 119.720 120.200 0.105 0.000 2.150 35 E HA -0.102 4.244 4.350 -0.007 0.000 0.193 35 E C 2.630 179.211 176.600 -0.031 0.000 0.985 35 E CA 1.478 57.928 56.400 0.082 0.000 0.814 35 E CB -0.546 29.225 29.700 0.119 0.000 0.752 35 E HN 0.417 nan 8.360 nan 0.000 0.466 36 T N 1.011 115.491 114.554 -0.123 0.000 2.821 36 T HA -0.085 4.261 4.350 -0.007 0.000 0.267 36 T C 1.984 176.561 174.700 -0.204 0.000 1.046 36 T CA 1.608 63.478 62.100 -0.383 0.000 1.139 36 T CB -0.309 68.020 68.868 -0.899 0.000 0.871 36 T HN 0.169 nan 8.240 nan 0.000 0.454 37 T N 1.248 115.926 114.554 0.205 0.000 2.746 37 T HA -0.053 4.293 4.350 -0.007 0.000 0.267 37 T C 2.274 176.992 174.700 0.030 0.000 1.039 37 T CA 1.354 63.682 62.100 0.379 0.000 1.142 37 T CB -0.840 68.244 68.868 0.361 0.000 0.866 37 T HN 0.519 nan 8.240 nan 0.000 0.444 38 G N 1.316 110.035 108.800 -0.135 0.000 2.433 38 G HA2 -0.243 3.712 3.960 -0.007 0.000 0.216 38 G HA3 -0.243 3.712 3.960 -0.007 0.000 0.216 38 G C 1.566 176.032 174.900 -0.724 0.000 1.186 38 G CA 1.050 45.767 45.100 -0.640 0.000 0.779 38 G HN 0.472 nan 8.290 nan 0.000 0.543 39 M N -0.219 119.199 119.600 -0.304 0.000 2.073 39 M HA -0.106 4.370 4.480 -0.007 0.000 0.258 39 M C 2.436 178.619 176.300 -0.195 0.000 1.070 39 M CA 1.852 57.029 55.300 -0.205 0.000 1.103 39 M CB -0.153 32.346 32.600 -0.168 0.000 1.321 39 M HN 0.144 nan 8.290 nan 0.000 0.405 40 M N -0.393 119.118 119.600 -0.148 0.000 2.254 40 M HA -0.059 4.416 4.480 -0.007 0.000 0.265 40 M C 2.224 178.509 176.300 -0.025 0.000 1.066 40 M CA 1.232 56.506 55.300 -0.044 0.000 1.123 40 M CB -1.227 31.426 32.600 0.089 0.000 1.388 40 M HN 0.320 nan 8.290 nan 0.000 0.425 41 S N 0.655 116.318 115.700 -0.063 0.000 2.355 41 S HA -0.047 4.419 4.470 -0.007 0.000 0.222 41 S C 1.682 176.320 174.600 0.064 0.000 1.031 41 S CA 1.057 59.254 58.200 -0.005 0.000 0.993 41 S CB -0.251 63.004 63.200 0.093 0.000 0.859 41 S HN 0.290 nan 8.310 nan 0.000 0.453 42 F N 1.686 121.636 119.950 0.001 0.000 2.163 42 F HA 0.149 4.671 4.527 -0.008 0.000 0.297 42 F C 2.032 177.720 175.800 -0.187 0.000 1.094 42 F CA -0.088 57.880 58.000 -0.053 0.000 1.290 42 F CB -1.321 37.683 39.000 0.007 0.000 1.017 42 F HN 0.116 nan 8.300 nan 0.000 0.483 43 L N -0.007 121.119 121.223 -0.162 0.000 2.017 43 L HA -0.223 4.113 4.340 -0.007 0.000 0.208 43 L C 2.701 179.104 176.870 -0.778 0.000 1.073 43 L CA 1.779 56.214 54.840 -0.675 0.000 0.745 43 L CB -0.974 40.567 42.059 -0.863 0.000 0.894 43 L HN 0.254 nan 8.230 nan 0.000 0.432 44 S N -0.723 114.800 115.700 -0.296 0.000 2.368 44 S HA -0.249 4.216 4.470 -0.007 0.000 0.225 44 S C 1.870 176.497 174.600 0.045 0.000 1.030 44 S CA 1.052 59.266 58.200 0.023 0.000 0.999 44 S CB -0.430 62.841 63.200 0.119 0.000 0.844 44 S HN 0.458 nan 8.310 nan 0.000 0.459 45 Q N 1.161 120.965 119.800 0.007 0.000 2.084 45 Q HA 0.018 4.354 4.340 -0.007 0.000 0.202 45 Q C 2.517 178.537 176.000 0.034 0.000 0.978 45 Q CA 1.288 57.111 55.803 0.034 0.000 0.844 45 Q CB -0.822 27.947 28.738 0.051 0.000 0.898 45 Q HN 0.753 nan 8.270 nan 0.000 0.426 46 G N 0.357 109.133 108.800 -0.040 0.000 2.446 46 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.217 46 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.217 46 G C 0.770 175.711 174.900 0.069 0.000 1.168 46 G CA 0.630 45.705 45.100 -0.041 0.000 0.771 46 G HN 0.323 nan 8.290 nan 0.000 0.551 47 W N 0.874 122.227 121.300 0.088 0.000 2.402 47 W HA 0.225 4.884 4.660 -0.001 0.000 0.286 47 W C 2.747 179.297 176.519 0.052 0.000 1.221 47 W CA 0.600 57.985 57.345 0.068 0.000 1.257 47 W CB -0.796 28.708 29.460 0.073 0.000 1.120 47 W HN 0.327 nan 8.180 nan 0.000 0.551 48 A N -0.392 122.579 122.820 0.251 0.000 2.169 48 A HA 0.028 4.344 4.320 -0.007 0.000 0.212 48 A C 1.348 178.998 177.584 0.110 0.000 1.153 48 A CA 0.482 52.612 52.037 0.155 0.000 0.756 48 A CB -0.503 18.566 19.000 0.116 0.000 0.813 48 A HN -0.021 nan 8.150 nan 0.000 0.471 49 S N 0.372 116.140 115.700 0.113 0.000 2.528 49 S HA 0.298 4.764 4.470 -0.007 0.000 0.277 49 S C 1.129 175.785 174.600 0.093 0.000 1.297 49 S CA 0.392 58.649 58.200 0.094 0.000 1.052 49 S CB 0.518 63.779 63.200 0.103 0.000 0.917 49 S HN 0.588 nan 8.310 nan 0.000 0.492 50 T N 1.760 116.361 114.554 0.079 0.000 3.132 50 T HA 0.418 4.763 4.350 -0.007 0.000 0.274 50 T C 0.836 175.581 174.700 0.075 0.000 1.011 50 T CA -0.001 62.142 62.100 0.070 0.000 0.899 50 T CB 0.170 69.072 68.868 0.057 0.000 1.089 50 T HN 0.581 nan 8.240 nan 0.000 0.543 51 G N 1.357 110.214 108.800 0.095 0.000 2.695 51 G HA2 0.640 4.596 3.960 -0.007 0.000 0.213 51 G HA3 0.640 4.596 3.960 -0.007 0.000 0.213 51 G C 0.089 175.054 174.900 0.108 0.000 1.406 51 G CA -0.571 44.601 45.100 0.121 0.000 1.049 51 G HN 0.616 nan 8.290 nan 0.000 0.573 52 A N -0.616 122.285 122.820 0.136 0.000 2.540 52 A HA 0.312 4.627 4.320 -0.007 0.000 0.239 52 A C 1.395 178.956 177.584 -0.038 0.000 1.061 52 A CA 0.093 52.146 52.037 0.026 0.000 0.758 52 A CB 0.215 19.193 19.000 -0.037 0.000 0.991 52 A HN 0.553 nan 8.150 nan 0.000 0.502 53 E N 1.656 121.817 120.200 -0.065 0.000 2.153 53 E HA -0.188 4.158 4.350 -0.007 0.000 0.194 53 E C 1.791 178.319 176.600 -0.120 0.000 0.988 53 E CA 1.367 57.732 56.400 -0.058 0.000 0.811 53 E CB -0.120 29.555 29.700 -0.042 0.000 0.746 53 E HN 0.830 nan 8.360 nan 0.000 0.466 54 K N 0.021 120.257 120.400 -0.272 0.000 2.074 54 K HA -0.207 4.108 4.320 -0.007 0.000 0.209 54 K C 1.892 178.336 176.600 -0.261 0.000 1.048 54 K CA 1.587 57.659 56.287 -0.358 0.000 0.926 54 K CB -0.102 32.040 32.500 -0.596 0.000 0.713 54 K HN 0.100 nan 8.250 nan 0.000 0.444 55 Y N 0.371 120.696 120.300 0.041 0.000 2.314 55 Y HA 0.041 4.587 4.550 -0.008 0.000 0.294 55 Y C 2.278 178.204 175.900 0.042 0.000 1.119 55 Y CA 0.741 58.870 58.100 0.049 0.000 1.179 55 Y CB -0.492 38.005 38.460 0.062 0.000 1.025 55 Y HN 0.021 nan 8.280 nan 0.000 0.541 56 K N 0.596 121.079 120.400 0.138 0.000 2.057 56 K HA -0.234 4.082 4.320 -0.007 0.000 0.207 56 K C 1.724 178.361 176.600 0.062 0.000 1.049 56 K CA 2.038 58.383 56.287 0.097 0.000 0.931 56 K CB -0.264 32.284 32.500 0.081 0.000 0.714 56 K HN 0.239 nan 8.250 nan 0.000 0.440 57 D N 0.272 120.692 120.400 0.034 0.000 2.117 57 D HA -0.172 4.463 4.640 -0.007 0.000 0.198 57 D C 1.949 178.261 176.300 0.020 0.000 0.982 57 D CA 0.722 54.733 54.000 0.018 0.000 0.828 57 D CB -0.036 40.762 40.800 -0.004 0.000 0.967 57 D HN 0.176 nan 8.370 nan 0.000 0.464 58 L N 0.223 121.467 121.223 0.035 0.000 2.013 58 L HA -0.126 4.209 4.340 -0.007 0.000 0.212 58 L C 2.199 179.088 176.870 0.031 0.000 1.073 58 L CA 1.575 56.432 54.840 0.028 0.000 0.753 58 L CB -0.550 41.560 42.059 0.086 0.000 0.890 58 L HN 0.184 nan 8.230 nan 0.000 0.432 59 L N -1.465 119.803 121.223 0.074 0.000 2.046 59 L HA -0.237 4.099 4.340 -0.007 0.000 0.208 59 L C 2.444 179.336 176.870 0.038 0.000 1.077 59 L CA 1.265 56.142 54.840 0.062 0.000 0.747 59 L CB -0.519 41.576 42.059 0.059 0.000 0.896 59 L HN 0.303 nan 8.230 nan 0.000 0.432 60 L N -0.876 120.352 121.223 0.009 0.000 2.109 60 L HA -0.168 4.167 4.340 -0.007 0.000 0.207 60 L C 2.230 179.120 176.870 0.034 0.000 1.086 60 L CA 0.779 55.615 54.840 -0.005 0.000 0.760 60 L CB -0.631 41.425 42.059 -0.004 0.000 0.910 60 L HN 0.248 nan 8.230 nan 0.000 0.437 61 D N -0.200 120.212 120.400 0.020 0.000 2.104 61 D HA -0.158 4.478 4.640 -0.007 0.000 0.194 61 D C 2.162 178.470 176.300 0.014 0.000 0.994 61 D CA 1.939 55.950 54.000 0.018 0.000 0.830 61 D CB -0.217 40.578 40.800 -0.009 0.000 0.959 61 D HN 0.272 nan 8.370 nan 0.000 0.452 62 T N -0.200 114.337 114.554 -0.028 0.000 2.851 62 T HA -0.008 4.338 4.350 -0.007 0.000 0.262 62 T C 2.027 176.808 174.700 0.135 0.000 1.043 62 T CA 1.229 63.279 62.100 -0.083 0.000 1.140 62 T CB -0.580 68.099 68.868 -0.316 0.000 0.872 62 T HN 0.227 nan 8.240 nan 0.000 0.446 63 G N 1.403 110.340 108.800 0.228 0.000 2.442 63 G HA2 -0.226 3.729 3.960 -0.007 0.000 0.219 63 G HA3 -0.226 3.729 3.960 -0.007 0.000 0.219 63 G C 1.687 176.645 174.900 0.097 0.000 1.141 63 G CA 1.456 46.673 45.100 0.196 0.000 0.763 63 G HN 0.448 nan 8.290 nan 0.000 0.554 64 T N 0.228 114.861 114.554 0.131 0.000 2.746 64 T HA -0.080 4.265 4.350 -0.007 0.000 0.267 64 T C 2.097 176.846 174.700 0.082 0.000 1.039 64 T CA 1.453 63.660 62.100 0.178 0.000 1.142 64 T CB -0.146 68.872 68.868 0.249 0.000 0.866 64 T HN 0.546 nan 8.240 nan 0.000 0.444 65 E N 0.720 120.944 120.200 0.040 0.000 2.085 65 E HA -0.195 4.151 4.350 -0.007 0.000 0.194 65 E C 2.101 178.543 176.600 -0.263 0.000 0.994 65 E CA 0.993 57.362 56.400 -0.051 0.000 0.801 65 E CB 0.066 29.766 29.700 -0.001 0.000 0.743 65 E HN 0.358 nan 8.360 nan 0.000 0.453 66 E N 0.192 120.300 120.200 -0.153 0.000 2.153 66 E HA -0.199 4.147 4.350 -0.007 0.000 0.194 66 E C 2.083 178.636 176.600 -0.078 0.000 0.988 66 E CA 1.066 57.377 56.400 -0.149 0.000 0.811 66 E CB -0.255 29.444 29.700 -0.002 0.000 0.746 66 E HN 0.494 nan 8.360 nan 0.000 0.466 67 M N 0.351 119.919 119.600 -0.054 0.000 2.149 67 M HA -0.139 4.337 4.480 -0.007 0.000 0.261 67 M C 2.395 178.712 176.300 0.028 0.000 1.064 67 M CA 1.598 56.876 55.300 -0.037 0.000 1.102 67 M CB -0.357 32.211 32.600 -0.053 0.000 1.369 67 M HN 0.055 nan 8.290 nan 0.000 0.408 68 A N -0.351 122.498 122.820 0.048 0.000 1.933 68 A HA -0.179 4.136 4.320 -0.007 0.000 0.218 68 A C 1.695 179.437 177.584 0.263 0.000 1.175 68 A CA 1.527 53.652 52.037 0.146 0.000 0.628 68 A CB -1.183 17.922 19.000 0.174 0.000 0.814 68 A HN 0.604 nan 8.150 nan 0.000 0.444 69 H N -1.417 117.737 119.070 0.139 0.000 2.395 69 H HA -0.039 4.513 4.556 -0.007 0.000 0.299 69 H C 2.118 177.498 175.328 0.087 0.000 1.070 69 H CA 0.744 56.877 56.048 0.141 0.000 1.356 69 H CB 0.055 29.913 29.762 0.160 0.000 1.401 69 H HN 0.299 nan 8.280 nan 0.000 0.524 70 V N 1.283 121.294 119.914 0.161 0.000 2.287 70 V HA -0.298 3.817 4.120 -0.007 0.000 0.248 70 V C 2.396 178.523 176.094 0.055 0.000 1.053 70 V CA 2.214 64.548 62.300 0.057 0.000 1.027 70 V CB -0.462 31.342 31.823 -0.031 0.000 0.646 70 V HN 0.495 nan 8.190 nan 0.000 0.447 71 E N -0.428 119.815 120.200 0.072 0.000 2.058 71 E HA -0.276 4.070 4.350 -0.007 0.000 0.194 71 E C 2.241 178.893 176.600 0.087 0.000 0.997 71 E CA 1.894 58.337 56.400 0.072 0.000 0.801 71 E CB -0.179 29.587 29.700 0.111 0.000 0.746 71 E HN 0.565 nan 8.360 nan 0.000 0.450 72 M N 0.246 119.923 119.600 0.130 0.000 2.086 72 M HA -0.185 4.291 4.480 -0.007 0.000 0.261 72 M C 2.201 178.563 176.300 0.104 0.000 1.067 72 M CA 1.171 56.547 55.300 0.127 0.000 1.116 72 M CB -0.169 32.526 32.600 0.159 0.000 1.348 72 M HN 0.223 nan 8.290 nan 0.000 0.407 73 I N -0.384 120.245 120.570 0.098 0.000 2.252 73 I HA -0.197 3.968 4.170 -0.007 0.000 0.245 73 I C 2.432 178.579 176.117 0.049 0.000 1.102 73 I CA 1.367 62.714 61.300 0.078 0.000 1.385 73 I CB -1.542 36.504 38.000 0.076 0.000 1.064 73 I HN 0.232 nan 8.210 nan 0.000 0.414 74 S N 0.648 116.366 115.700 0.028 0.000 2.370 74 S HA -0.177 4.288 4.470 -0.007 0.000 0.226 74 S C 2.067 176.652 174.600 -0.024 0.000 1.033 74 S CA 2.046 60.241 58.200 -0.009 0.000 1.011 74 S CB -0.403 62.782 63.200 -0.026 0.000 0.852 74 S HN 0.498 nan 8.310 nan 0.000 0.457 75 T N 1.952 116.503 114.554 -0.005 0.000 2.737 75 T HA -0.054 4.292 4.350 -0.007 0.000 0.265 75 T C 1.859 176.575 174.700 0.027 0.000 1.038 75 T CA 1.530 63.606 62.100 -0.041 0.000 1.144 75 T CB -0.325 68.552 68.868 0.015 0.000 0.866 75 T HN 0.293 nan 8.240 nan 0.000 0.434 76 M N 1.151 120.825 119.600 0.124 0.000 2.108 76 M HA 0.016 4.492 4.480 -0.007 0.000 0.261 76 M C 1.893 178.262 176.300 0.115 0.000 1.066 76 M CA 1.496 56.906 55.300 0.183 0.000 1.107 76 M CB -0.722 31.954 32.600 0.127 0.000 1.356 76 M HN 0.222 nan 8.290 nan 0.000 0.406 77 I N -0.318 120.277 120.570 0.040 0.000 2.163 77 I HA -0.237 3.929 4.170 -0.007 0.000 0.243 77 I C 2.423 178.503 176.117 -0.062 0.000 1.085 77 I CA 1.468 62.757 61.300 -0.018 0.000 1.347 77 I CB -1.268 36.710 38.000 -0.036 0.000 1.044 77 I HN 0.526 nan 8.210 nan 0.000 0.408 78 G N -0.040 108.709 108.800 -0.085 0.000 2.446 78 G HA2 -0.288 3.667 3.960 -0.007 0.000 0.217 78 G HA3 -0.288 3.667 3.960 -0.007 0.000 0.217 78 G C 1.479 176.332 174.900 -0.078 0.000 1.168 78 G CA 0.809 45.831 45.100 -0.131 0.000 0.771 78 G HN 0.261 nan 8.290 nan 0.000 0.551 79 Y N 0.479 120.758 120.300 -0.034 0.000 2.181 79 Y HA 0.050 4.595 4.550 -0.007 0.000 0.288 79 Y C 2.797 178.680 175.900 -0.028 0.000 1.146 79 Y CA 0.744 58.829 58.100 -0.025 0.000 1.164 79 Y CB -0.453 37.997 38.460 -0.018 0.000 0.982 79 Y HN 0.070 nan 8.280 nan 0.000 0.515 80 L N -0.730 120.575 121.223 0.137 0.000 2.265 80 L HA -0.198 4.138 4.340 -0.007 0.000 0.215 80 L C 1.724 178.607 176.870 0.022 0.000 1.117 80 L CA 0.900 55.777 54.840 0.062 0.000 0.782 80 L CB -0.396 41.685 42.059 0.038 0.000 0.914 80 L HN 0.262 nan 8.230 nan 0.000 0.441 81 L N -0.858 120.355 121.223 -0.015 0.000 2.591 81 L HA 0.036 4.371 4.340 -0.007 0.000 0.228 81 L C 0.697 177.574 176.870 0.011 0.000 1.133 81 L CA -0.137 54.679 54.840 -0.041 0.000 0.880 81 L CB -0.172 41.803 42.059 -0.140 0.000 1.033 81 L HN 0.186 nan 8.230 nan 0.000 0.450 82 E N 0.859 121.082 120.200 0.038 0.000 2.452 82 E HA -0.093 4.252 4.350 -0.007 0.000 0.261 82 E C -0.089 176.549 176.600 0.063 0.000 0.987 82 E CA 0.086 56.519 56.400 0.055 0.000 0.926 82 E CB 0.306 30.053 29.700 0.079 0.000 0.934 82 E HN 0.113 nan 8.360 nan 0.000 0.452 83 D N -0.137 120.310 120.400 0.078 0.000 3.059 83 D HA -0.207 4.428 4.640 -0.007 0.000 0.220 83 D C -0.392 175.968 176.300 0.099 0.000 1.169 83 D CA 1.212 55.264 54.000 0.086 0.000 0.902 83 D CB -1.336 39.498 40.800 0.056 0.000 1.116 83 D HN 0.535 nan 8.370 nan 0.000 0.417 84 A N 0.417 123.311 122.820 0.123 0.000 2.445 84 A HA 0.477 4.792 4.320 -0.007 0.000 0.242 84 A C -1.853 175.847 177.584 0.194 0.000 1.075 84 A CA -0.674 51.442 52.037 0.132 0.000 0.777 84 A CB 0.350 19.423 19.000 0.122 0.000 1.013 84 A HN 0.010 nan 8.150 nan 0.000 0.493 85 P HA 0.323 nan 4.420 nan 0.000 0.279 85 P C -0.456 176.940 177.300 0.161 0.000 1.239 85 P CA 0.129 63.259 63.100 0.050 0.000 0.789 85 P CB 0.501 32.207 31.700 0.011 0.000 0.933 86 F N 0.013 119.979 119.950 0.025 0.000 3.031 86 F HA 0.609 5.132 4.527 -0.007 0.000 0.365 86 F C 0.131 175.943 175.800 0.021 0.000 1.128 86 F CA -0.270 57.747 58.000 0.028 0.000 1.068 86 F CB 0.206 39.226 39.000 0.033 0.000 1.280 86 F HN 0.452 nan 8.300 nan 0.000 0.529 87 G N 0.146 108.750 108.800 -0.326 0.000 2.663 87 G HA2 0.455 4.410 3.960 -0.007 0.000 0.299 87 G HA3 0.455 4.410 3.960 -0.007 0.000 0.299 87 G C -2.589 172.212 174.900 -0.166 0.000 1.372 87 G CA -1.168 43.830 45.100 -0.169 0.000 0.781 87 G HN -0.317 nan 8.290 nan 0.000 0.491 88 P HA -0.084 nan 4.420 nan 0.000 0.216 88 P C 1.403 178.645 177.300 -0.096 0.000 1.150 88 P CA 1.439 64.495 63.100 -0.074 0.000 0.843 88 P CB 0.337 32.013 31.700 -0.041 0.000 0.787 89 E N -0.324 119.797 120.200 -0.132 0.000 2.110 89 E HA -0.210 4.136 4.350 -0.007 0.000 0.193 89 E C 1.372 177.892 176.600 -0.133 0.000 0.988 89 E CA 1.175 57.503 56.400 -0.121 0.000 0.804 89 E CB -0.285 29.335 29.700 -0.132 0.000 0.745 89 E HN 0.254 nan 8.360 nan 0.000 0.458 90 D N 0.384 120.667 120.400 -0.194 0.000 2.144 90 D HA -0.139 4.497 4.640 -0.007 0.000 0.200 90 D C 2.138 178.383 176.300 -0.092 0.000 0.978 90 D CA 0.787 54.693 54.000 -0.155 0.000 0.833 90 D CB -0.077 40.598 40.800 -0.208 0.000 0.961 90 D HN 0.303 nan 8.370 nan 0.000 0.470 91 L N 0.795 121.968 121.223 -0.083 0.000 2.201 91 L HA -0.100 4.236 4.340 -0.007 0.000 0.212 91 L C 2.544 179.389 176.870 -0.040 0.000 1.105 91 L CA 0.778 55.588 54.840 -0.050 0.000 0.775 91 L CB -0.264 41.771 42.059 -0.040 0.000 0.913 91 L HN -0.056 nan 8.230 nan 0.000 0.440 92 K N 0.694 121.066 120.400 -0.047 0.000 2.057 92 K HA -0.212 4.103 4.320 -0.007 0.000 0.206 92 K C 2.340 178.921 176.600 -0.031 0.000 1.050 92 K CA 1.181 57.447 56.287 -0.035 0.000 0.935 92 K CB 0.045 32.523 32.500 -0.037 0.000 0.715 92 K HN 0.114 nan 8.250 nan 0.000 0.439 93 R N 0.099 120.575 120.500 -0.039 0.000 2.073 93 R HA -0.125 4.210 4.340 -0.007 0.000 0.234 93 R C -0.229 176.057 176.300 -0.024 0.000 1.134 93 R CA 1.914 57.995 56.100 -0.032 0.000 0.952 93 R CB 0.149 30.426 30.300 -0.038 0.000 0.850 93 R HN 0.077 nan 8.270 nan 0.000 0.433 94 D N -1.711 118.673 120.400 -0.026 0.000 2.337 94 D HA 0.195 4.831 4.640 -0.007 0.000 0.238 94 D C -2.267 174.022 176.300 -0.018 0.000 1.331 94 D CA -2.006 51.983 54.000 -0.018 0.000 0.967 94 D CB 1.856 42.646 40.800 -0.016 0.000 1.382 94 D HN -0.123 nan 8.370 nan 0.000 0.549 95 P HA -0.133 nan 4.420 nan 0.000 0.219 95 P C 1.413 178.709 177.300 -0.007 0.000 1.146 95 P CA 1.017 64.110 63.100 -0.012 0.000 0.808 95 P CB 0.212 31.906 31.700 -0.009 0.000 0.779 96 S N -0.828 114.869 115.700 -0.005 0.000 2.469 96 S HA -0.114 4.352 4.470 -0.007 0.000 0.238 96 S C 1.755 176.356 174.600 0.001 0.000 0.998 96 S CA 0.846 59.045 58.200 -0.001 0.000 0.957 96 S CB -1.594 61.605 63.200 -0.000 0.000 0.764 96 S HN 0.120 nan 8.310 nan 0.000 0.514 97 L N 0.868 122.090 121.223 -0.002 0.000 2.456 97 L HA 0.047 4.383 4.340 -0.007 0.000 0.224 97 L C 2.941 179.816 176.870 0.007 0.000 1.148 97 L CA 0.625 55.467 54.840 0.002 0.000 0.825 97 L CB -0.741 41.315 42.059 -0.006 0.000 0.937 97 L HN 0.476 nan 8.230 nan 0.000 0.450 98 A N -0.109 122.714 122.820 0.004 0.000 1.978 98 A HA -0.213 4.102 4.320 -0.007 0.000 0.220 98 A C 2.374 179.968 177.584 0.016 0.000 1.170 98 A CA 2.341 54.383 52.037 0.009 0.000 0.636 98 A CB -0.722 18.281 19.000 0.006 0.000 0.810 98 A HN 0.373 nan 8.150 nan 0.000 0.448 99 T N -0.307 114.256 114.554 0.015 0.000 2.708 99 T HA -0.124 4.222 4.350 -0.007 0.000 0.266 99 T C 2.038 176.753 174.700 0.025 0.000 1.037 99 T CA 1.943 64.054 62.100 0.018 0.000 1.146 99 T CB -0.577 68.300 68.868 0.015 0.000 0.865 99 T HN 0.563 nan 8.240 nan 0.000 0.435 100 T N 2.336 116.905 114.554 0.026 0.000 2.684 100 T HA -0.050 4.296 4.350 -0.007 0.000 0.267 100 T C 2.081 176.809 174.700 0.047 0.000 1.036 100 T CA 1.282 63.404 62.100 0.036 0.000 1.148 100 T CB -0.406 68.483 68.868 0.035 0.000 0.863 100 T HN 0.312 nan 8.240 nan 0.000 0.436 101 M N 0.891 120.519 119.600 0.045 0.000 2.149 101 M HA -0.071 4.405 4.480 -0.007 0.000 0.261 101 M C 2.775 179.107 176.300 0.054 0.000 1.064 101 M CA 1.535 56.870 55.300 0.058 0.000 1.102 101 M CB -0.468 32.161 32.600 0.049 0.000 1.369 101 M HN 0.306 nan 8.290 nan 0.000 0.408 102 A N 0.245 123.089 122.820 0.040 0.000 1.972 102 A HA -0.061 4.254 4.320 -0.007 0.000 0.219 102 A C 2.254 179.861 177.584 0.038 0.000 1.169 102 A CA 1.874 53.931 52.037 0.035 0.000 0.635 102 A CB -1.263 17.753 19.000 0.026 0.000 0.810 102 A HN 0.576 nan 8.150 nan 0.000 0.446 103 G N -1.656 107.169 108.800 0.042 0.000 2.880 103 G HA2 0.312 4.268 3.960 -0.007 0.000 0.209 103 G HA3 0.312 4.268 3.960 -0.007 0.000 0.209 103 G C 0.673 175.608 174.900 0.058 0.000 1.157 103 G CA -0.212 44.914 45.100 0.044 0.000 0.779 103 G HN 0.440 nan 8.290 nan 0.000 0.539 104 M N 0.508 120.151 119.600 0.072 0.000 2.163 104 M HA 0.193 4.668 4.480 -0.007 0.000 0.305 104 M C -0.198 176.146 176.300 0.072 0.000 1.166 104 M CA -0.533 54.827 55.300 0.101 0.000 1.132 104 M CB 0.791 33.468 32.600 0.128 0.000 1.413 104 M HN -0.106 nan 8.290 nan 0.000 0.478 105 D N 1.621 122.060 120.400 0.065 0.000 2.336 105 D HA 0.159 4.794 4.640 -0.007 0.000 0.249 105 D C -1.901 174.401 176.300 0.003 0.000 1.213 105 D CA -1.871 52.099 54.000 -0.050 0.000 0.870 105 D CB 1.082 41.685 40.800 -0.329 0.000 1.076 105 D HN 0.164 nan 8.370 nan 0.000 0.483 106 P HA -0.116 nan 4.420 nan 0.000 0.218 106 P C 0.611 177.931 177.300 0.033 0.000 1.146 106 P CA 1.033 64.156 63.100 0.039 0.000 0.813 106 P CB 0.304 32.018 31.700 0.025 0.000 0.778 107 E N -2.169 118.034 120.200 0.004 0.000 2.371 107 E HA -0.120 4.226 4.350 -0.007 0.000 0.194 107 E C 1.684 178.363 176.600 0.131 0.000 1.012 107 E CA 0.220 56.631 56.400 0.018 0.000 0.860 107 E CB -0.429 29.276 29.700 0.008 0.000 0.811 107 E HN 0.521 nan 8.360 nan 0.000 0.502 108 H N 0.388 119.526 119.070 0.113 0.000 2.319 108 H HA -0.143 4.409 4.556 -0.007 0.000 0.297 108 H C 2.638 177.994 175.328 0.046 0.000 1.097 108 H CA 1.727 57.844 56.048 0.115 0.000 1.285 108 H CB 0.238 30.042 29.762 0.070 0.000 1.368 108 H HN 0.145 nan 8.280 nan 0.000 0.495 109 S N 0.332 116.101 115.700 0.116 0.000 2.348 109 S HA -0.109 4.356 4.470 -0.007 0.000 0.219 109 S C 2.134 176.662 174.600 -0.120 0.000 1.033 109 S CA 0.826 58.975 58.200 -0.084 0.000 0.974 109 S CB -0.554 62.566 63.200 -0.132 0.000 0.868 109 S HN 0.243 nan 8.310 nan 0.000 0.459 110 L N 1.742 122.927 121.223 -0.063 0.000 2.056 110 L HA 0.121 4.457 4.340 -0.007 0.000 0.207 110 L C 2.356 179.154 176.870 -0.121 0.000 1.078 110 L CA 1.555 56.347 54.840 -0.080 0.000 0.749 110 L CB -0.594 41.442 42.059 -0.038 0.000 0.901 110 L HN 0.279 nan 8.230 nan 0.000 0.433 111 V N -1.154 118.659 119.914 -0.168 0.000 2.500 111 V HA -0.095 4.021 4.120 -0.007 0.000 0.243 111 V C 2.034 177.869 176.094 -0.432 0.000 1.039 111 V CA 1.282 63.372 62.300 -0.349 0.000 1.053 111 V CB -0.625 30.875 31.823 -0.538 0.000 0.695 111 V HN 0.504 nan 8.190 nan 0.000 0.463 112 H N -0.127 118.938 119.070 -0.007 0.000 2.586 112 H HA 0.309 4.861 4.556 -0.008 0.000 0.273 112 H C 1.799 177.103 175.328 -0.040 0.000 0.997 112 H CA 0.731 56.776 56.048 -0.005 0.000 1.177 112 H CB 0.454 30.242 29.762 0.044 0.000 1.471 112 H HN 0.484 nan 8.280 nan 0.000 0.538 113 G N 1.948 110.739 108.800 -0.015 0.000 2.295 113 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.287 113 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.287 113 G C 0.477 175.333 174.900 -0.074 0.000 1.055 113 G CA 0.338 45.387 45.100 -0.086 0.000 0.922 113 G HN 0.541 nan 8.290 nan 0.000 0.503 114 L N -2.232 118.962 121.223 -0.048 0.000 3.533 114 L HA -0.195 4.141 4.340 -0.007 0.000 0.477 114 L C 0.262 177.093 176.870 -0.064 0.000 1.306 114 L CA 0.892 55.701 54.840 -0.053 0.000 0.850 114 L CB -1.614 40.407 42.059 -0.063 0.000 1.654 114 L HN 0.637 nan 8.230 nan 0.000 0.863 115 N N -0.422 118.266 118.700 -0.020 0.000 2.509 115 N HA 0.742 5.477 4.740 -0.007 0.000 0.280 115 N C -0.023 175.441 175.510 -0.076 0.000 1.306 115 N CA -0.027 52.989 53.050 -0.056 0.000 0.782 115 N CB 1.540 40.015 38.487 -0.019 0.000 1.493 115 N HN 0.198 nan 8.380 nan 0.000 0.498 116 A N 0.497 123.245 122.820 -0.120 0.000 2.425 116 A HA 0.381 4.697 4.320 -0.007 0.000 0.242 116 A C 0.704 178.108 177.584 -0.300 0.000 1.077 116 A CA -0.022 51.948 52.037 -0.112 0.000 0.781 116 A CB -0.089 18.862 19.000 -0.081 0.000 1.020 116 A HN 0.655 nan 8.150 nan 0.000 0.494 117 S N 0.651 116.192 115.700 -0.265 0.000 2.745 117 S HA 0.630 5.096 4.470 -0.007 0.000 0.292 117 S C 0.030 174.543 174.600 -0.146 0.000 1.133 117 S CA -0.699 57.229 58.200 -0.453 0.000 0.998 117 S CB 0.897 63.945 63.200 -0.253 0.000 1.087 117 S HN 0.573 nan 8.310 nan 0.000 0.551 118 L N 1.378 122.561 121.223 -0.066 0.000 2.984 118 L HA 0.397 4.732 4.340 -0.007 0.000 0.246 118 L C -0.253 176.682 176.870 0.109 0.000 1.268 118 L CA -0.362 54.487 54.840 0.016 0.000 1.054 118 L CB -0.719 41.348 42.059 0.013 0.000 1.393 118 L HN 0.533 nan 8.230 nan 0.000 0.532 119 N N 0.304 119.055 118.700 0.084 0.000 2.518 119 N HA 0.258 4.993 4.740 -0.007 0.000 0.284 119 N C -0.242 175.334 175.510 0.110 0.000 1.230 119 N CA -0.590 52.528 53.050 0.113 0.000 0.941 119 N CB 0.856 39.385 38.487 0.070 0.000 1.219 119 N HN 0.071 nan 8.380 nan 0.000 0.560 120 N N -0.267 118.502 118.700 0.115 0.000 2.366 120 N HA 0.278 5.014 4.740 -0.007 0.000 0.277 120 N C -2.167 173.374 175.510 0.052 0.000 1.275 120 N CA -1.158 51.947 53.050 0.093 0.000 0.964 120 N CB -0.585 37.960 38.487 0.096 0.000 1.167 120 N HN 0.131 nan 8.380 nan 0.000 0.568 121 P HA -0.026 nan 4.420 nan 0.000 0.221 121 P C 0.010 177.314 177.300 0.007 0.000 1.145 121 P CA 1.225 64.343 63.100 0.030 0.000 0.795 121 P CB 0.074 31.800 31.700 0.045 0.000 0.775 122 N N -1.571 117.139 118.700 0.017 0.000 2.268 122 N HA 0.134 4.870 4.740 -0.007 0.000 0.204 122 N C 1.205 176.718 175.510 0.006 0.000 1.124 122 N CA 0.808 53.864 53.050 0.011 0.000 0.838 122 N CB -0.018 38.481 38.487 0.020 0.000 0.994 122 N HN 0.087 nan 8.380 nan 0.000 0.489 123 G N 0.149 108.951 108.800 0.003 0.000 2.159 123 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.256 123 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.256 123 G C 0.240 175.158 174.900 0.030 0.000 0.977 123 G CA 0.204 45.309 45.100 0.009 0.000 0.652 123 G HN 0.588 nan 8.290 nan 0.000 0.531 124 A N 0.259 123.103 122.820 0.041 0.000 2.404 124 A HA 0.819 5.135 4.320 -0.007 0.000 0.273 124 A C 0.999 178.627 177.584 0.073 0.000 1.144 124 A CA 0.911 52.975 52.037 0.045 0.000 0.806 124 A CB 0.403 19.434 19.000 0.052 0.000 1.080 124 A HN 2.100 nan 8.150 nan 0.000 0.509 125 A N 2.676 125.526 122.820 0.049 0.000 2.511 125 A HA 0.316 4.632 4.320 -0.007 0.000 0.242 125 A C 0.087 177.728 177.584 0.095 0.000 1.069 125 A CA -0.212 51.873 52.037 0.080 0.000 0.763 125 A CB -0.176 18.849 19.000 0.041 0.000 1.001 125 A HN 1.088 nan 8.150 nan 0.000 0.498 126 W N 3.265 124.587 121.300 0.036 0.000 2.257 126 W HA 0.335 4.989 4.660 -0.010 0.000 0.337 126 W C 0.326 176.767 176.519 -0.130 0.000 1.321 126 W CA 1.245 58.626 57.345 0.060 0.000 1.267 126 W CB 0.314 29.829 29.460 0.092 0.000 1.187 126 W HN 0.892 nan 8.180 nan 0.000 0.565 127 N N 3.014 120.995 118.700 -1.198 0.000 2.525 127 N HA 0.596 5.331 4.740 -0.007 0.000 0.270 127 N C -0.172 174.384 175.510 -1.590 0.000 1.321 127 N CA -0.367 52.048 53.050 -1.058 0.000 0.797 127 N CB 1.388 39.448 38.487 -0.713 0.000 1.529 127 N HN 0.352 nan 8.380 nan 0.000 0.491 128 A N 0.037 122.361 122.820 -0.827 0.000 2.168 128 A HA 0.155 4.471 4.320 -0.007 0.000 0.215 128 A C 1.818 179.131 177.584 -0.453 0.000 1.152 128 A CA 1.128 52.838 52.037 -0.544 0.000 0.716 128 A CB -1.359 17.553 19.000 -0.146 0.000 0.794 128 A HN 0.840 nan 8.150 nan 0.000 0.465 129 G N -1.627 106.849 108.800 -0.540 0.000 2.535 129 G HA2 -0.158 3.797 3.960 -0.007 0.000 0.218 129 G HA3 -0.158 3.797 3.960 -0.007 0.000 0.218 129 G C 1.122 175.837 174.900 -0.308 0.000 1.122 129 G CA 0.797 45.664 45.100 -0.388 0.000 0.769 129 G HN 0.551 nan 8.290 nan 0.000 0.549 130 Y N 0.012 120.023 120.300 -0.481 0.000 2.561 130 Y HA 0.229 4.775 4.550 -0.006 0.000 0.291 130 Y C 1.264 177.029 175.900 -0.225 0.000 1.141 130 Y CA -1.050 56.788 58.100 -0.436 0.000 1.303 130 Y CB -0.269 37.838 38.460 -0.588 0.000 1.015 130 Y HN -0.082 nan 8.280 nan 0.000 0.547 131 V N 0.386 120.267 119.914 -0.056 0.000 2.472 131 V HA 0.339 4.455 4.120 -0.007 0.000 0.290 131 V C 0.162 176.121 176.094 -0.226 0.000 1.037 131 V CA -0.602 61.681 62.300 -0.028 0.000 0.908 131 V CB 1.691 33.544 31.823 0.051 0.000 0.985 131 V HN -0.007 nan 8.190 nan 0.000 0.454 132 T N 3.211 117.458 114.554 -0.511 0.000 2.792 132 T HA 0.492 4.838 4.350 -0.007 0.000 0.280 132 T C -0.435 174.029 174.700 -0.393 0.000 0.990 132 T CA -0.374 61.349 62.100 -0.629 0.000 0.960 132 T CB 1.343 69.454 68.868 -1.262 0.000 0.939 132 T HN 0.647 nan 8.240 nan 0.000 0.439 133 S N 1.492 117.062 115.700 -0.216 0.000 2.673 133 S HA 0.363 4.829 4.470 -0.007 0.000 0.256 133 S C 0.868 175.415 174.600 -0.088 0.000 1.141 133 S CA -0.523 57.610 58.200 -0.111 0.000 1.109 133 S CB 0.408 63.588 63.200 -0.033 0.000 1.101 133 S HN 0.711 nan 8.310 nan 0.000 0.471 134 S N 2.815 118.461 115.700 -0.089 0.000 2.502 134 S HA 0.421 4.886 4.470 -0.007 0.000 0.215 134 S C 1.585 176.156 174.600 -0.049 0.000 1.009 134 S CA 0.727 58.883 58.200 -0.072 0.000 0.908 134 S CB 0.132 63.285 63.200 -0.079 0.000 0.801 134 S HN 1.945 nan 8.310 nan 0.000 0.505 135 G N 1.583 110.360 108.800 -0.039 0.000 2.217 135 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.246 135 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.246 135 G C -0.095 174.772 174.900 -0.055 0.000 0.990 135 G CA 0.106 45.187 45.100 -0.031 0.000 0.627 135 G HN 0.682 nan 8.290 nan 0.000 0.522 136 N N 0.552 119.209 118.700 -0.073 0.000 2.443 136 N HA 0.498 5.233 4.740 -0.007 0.000 0.269 136 N C 1.256 176.708 175.510 -0.096 0.000 0.985 136 N CA -0.577 52.406 53.050 -0.111 0.000 0.921 136 N CB 1.220 39.639 38.487 -0.113 0.000 1.195 136 N HN 0.141 nan 8.380 nan 0.000 0.492 137 L N 2.820 123.976 121.223 -0.111 0.000 2.492 137 L HA 0.030 4.366 4.340 -0.007 0.000 0.223 137 L C 1.869 178.678 176.870 -0.102 0.000 1.132 137 L CA 0.232 55.016 54.840 -0.093 0.000 0.850 137 L CB 0.173 42.182 42.059 -0.083 0.000 0.966 137 L HN 0.367 nan 8.230 nan 0.000 0.454 138 V N 0.258 120.107 119.914 -0.107 0.000 2.307 138 V HA -0.253 3.863 4.120 -0.007 0.000 0.245 138 V C 2.780 178.854 176.094 -0.032 0.000 1.045 138 V CA 1.872 64.138 62.300 -0.058 0.000 1.024 138 V CB -0.878 30.924 31.823 -0.035 0.000 0.651 138 V HN 0.474 nan 8.190 nan 0.000 0.449 139 A N 0.209 123.008 122.820 -0.034 0.000 1.873 139 A HA -0.230 4.086 4.320 -0.007 0.000 0.215 139 A C 1.960 179.563 177.584 0.032 0.000 1.186 139 A CA 2.088 54.124 52.037 -0.000 0.000 0.616 139 A CB -0.668 18.323 19.000 -0.014 0.000 0.823 139 A HN 0.529 nan 8.150 nan 0.000 0.442 140 D N -0.676 119.725 120.400 0.002 0.000 2.183 140 D HA -0.082 4.554 4.640 -0.007 0.000 0.203 140 D C 1.948 178.268 176.300 0.035 0.000 0.969 140 D CA 0.867 54.890 54.000 0.039 0.000 0.842 140 D CB -0.262 40.529 40.800 -0.016 0.000 0.957 140 D HN 0.242 nan 8.370 nan 0.000 0.484 141 M N 0.186 119.757 119.600 -0.050 0.000 2.229 141 M HA -0.046 4.430 4.480 -0.007 0.000 0.264 141 M C 2.016 178.284 176.300 -0.054 0.000 1.063 141 M CA 1.057 56.289 55.300 -0.113 0.000 1.114 141 M CB -0.615 31.929 32.600 -0.093 0.000 1.387 141 M HN 0.018 nan 8.290 nan 0.000 0.420 142 R N -0.789 119.715 120.500 0.008 0.000 2.091 142 R HA -0.174 4.161 4.340 -0.007 0.000 0.238 142 R C 2.123 178.450 176.300 0.045 0.000 1.136 142 R CA 1.588 57.705 56.100 0.028 0.000 0.959 142 R CB -0.657 29.669 30.300 0.044 0.000 0.856 142 R HN 0.267 nan 8.270 nan 0.000 0.437 143 F N 2.312 122.248 119.950 -0.024 0.000 2.171 143 F HA -0.192 4.332 4.527 -0.005 0.000 0.300 143 F C 1.690 177.506 175.800 0.027 0.000 1.090 143 F CA 1.475 59.495 58.000 0.033 0.000 1.293 143 F CB -0.123 38.915 39.000 0.064 0.000 1.013 143 F HN -0.041 nan 8.300 nan 0.000 0.486 144 N N 0.325 118.997 118.700 -0.047 0.000 2.188 144 N HA -0.125 4.611 4.740 -0.007 0.000 0.184 144 N C 2.062 177.467 175.510 -0.173 0.000 1.018 144 N CA 1.535 54.432 53.050 -0.255 0.000 0.858 144 N CB -0.707 37.130 38.487 -1.084 0.000 0.989 144 N HN 0.258 nan 8.380 nan 0.000 0.426 145 V N 0.751 120.603 119.914 -0.103 0.000 2.343 145 V HA -0.151 3.964 4.120 -0.007 0.000 0.247 145 V C 2.401 178.430 176.094 -0.109 0.000 1.051 145 V CA 1.063 63.369 62.300 0.009 0.000 1.036 145 V CB -0.470 31.364 31.823 0.018 0.000 0.654 145 V HN 0.054 nan 8.190 nan 0.000 0.451 146 V N -0.136 119.637 119.914 -0.235 0.000 2.295 146 V HA -0.243 3.873 4.120 -0.007 0.000 0.246 146 V C 2.709 178.436 176.094 -0.612 0.000 1.049 146 V CA 2.026 64.073 62.300 -0.423 0.000 1.024 146 V CB -0.827 30.720 31.823 -0.459 0.000 0.648 146 V HN 0.422 nan 8.190 nan 0.000 0.447 147 R N 0.424 120.596 120.500 -0.546 0.000 2.096 147 R HA -0.167 4.169 4.340 -0.007 0.000 0.240 147 R C 2.184 178.428 176.300 -0.094 0.000 1.139 147 R CA 1.836 57.766 56.100 -0.282 0.000 0.952 147 R CB -0.570 29.705 30.300 -0.042 0.000 0.854 147 R HN 0.573 nan 8.270 nan 0.000 0.436 148 E N -0.174 120.046 120.200 0.034 0.000 2.208 148 E HA -0.034 4.311 4.350 -0.007 0.000 0.193 148 E C 1.990 178.578 176.600 -0.021 0.000 0.988 148 E CA 0.780 57.249 56.400 0.114 0.000 0.828 148 E CB -0.077 29.773 29.700 0.250 0.000 0.763 148 E HN 0.236 nan 8.360 nan 0.000 0.478 149 S N 1.248 116.872 115.700 -0.127 0.000 2.362 149 S HA -0.079 4.386 4.470 -0.007 0.000 0.221 149 S C 1.755 176.225 174.600 -0.217 0.000 1.032 149 S CA 0.685 58.789 58.200 -0.160 0.000 0.973 149 S CB 0.005 63.093 63.200 -0.187 0.000 0.849 149 S HN 0.205 nan 8.310 nan 0.000 0.465 150 E N 1.837 121.801 120.200 -0.394 0.000 2.077 150 E HA -0.067 4.279 4.350 -0.007 0.000 0.193 150 E C 2.342 178.834 176.600 -0.180 0.000 0.989 150 E CA 1.102 57.237 56.400 -0.441 0.000 0.800 150 E CB -0.521 28.524 29.700 -1.091 0.000 0.746 150 E HN 0.466 nan 8.360 nan 0.000 0.452 151 A N 1.543 124.308 122.820 -0.091 0.000 1.877 151 A HA -0.206 4.110 4.320 -0.007 0.000 0.216 151 A C 2.249 179.837 177.584 0.007 0.000 1.186 151 A CA 1.800 53.856 52.037 0.033 0.000 0.620 151 A CB -0.549 18.513 19.000 0.103 0.000 0.822 151 A HN 0.130 nan 8.150 nan 0.000 0.443 152 R N -0.923 119.564 120.500 -0.023 0.000 2.120 152 R HA -0.117 4.219 4.340 -0.007 0.000 0.234 152 R C 2.044 178.320 176.300 -0.039 0.000 1.123 152 R CA 1.457 57.536 56.100 -0.035 0.000 0.975 152 R CB -0.382 29.886 30.300 -0.053 0.000 0.866 152 R HN 0.468 nan 8.270 nan 0.000 0.446 153 L N 1.179 122.370 121.223 -0.053 0.000 2.017 153 L HA -0.205 4.130 4.340 -0.007 0.000 0.208 153 L C 1.961 178.825 176.870 -0.010 0.000 1.073 153 L CA 1.835 56.650 54.840 -0.042 0.000 0.745 153 L CB -0.398 41.622 42.059 -0.066 0.000 0.894 153 L HN 0.222 nan 8.230 nan 0.000 0.432 154 Q N -1.247 118.555 119.800 0.004 0.000 2.079 154 Q HA -0.155 4.180 4.340 -0.007 0.000 0.200 154 Q C 2.193 178.220 176.000 0.045 0.000 0.974 154 Q CA 1.755 57.579 55.803 0.035 0.000 0.840 154 Q CB -0.246 28.527 28.738 0.059 0.000 0.898 154 Q HN 0.471 nan 8.270 nan 0.000 0.430 155 V N 0.484 120.420 119.914 0.038 0.000 2.343 155 V HA -0.260 3.856 4.120 -0.007 0.000 0.247 155 V C 2.159 178.291 176.094 0.064 0.000 1.051 155 V CA 1.897 64.227 62.300 0.049 0.000 1.036 155 V CB -0.486 31.352 31.823 0.025 0.000 0.654 155 V HN 0.297 nan 8.190 nan 0.000 0.451 156 S N -0.442 115.275 115.700 0.028 0.000 2.368 156 S HA -0.206 4.260 4.470 -0.007 0.000 0.225 156 S C 2.105 176.756 174.600 0.084 0.000 1.030 156 S CA 1.566 59.782 58.200 0.026 0.000 0.999 156 S CB -0.298 62.889 63.200 -0.022 0.000 0.844 156 S HN 0.545 nan 8.310 nan 0.000 0.459 157 R N 0.740 121.278 120.500 0.063 0.000 2.081 157 R HA 0.037 4.372 4.340 -0.007 0.000 0.235 157 R C 2.247 178.600 176.300 0.088 0.000 1.131 157 R CA 1.094 57.235 56.100 0.069 0.000 0.960 157 R CB -0.569 29.759 30.300 0.047 0.000 0.856 157 R HN 0.338 nan 8.270 nan 0.000 0.436 158 L N -0.559 120.717 121.223 0.089 0.000 2.079 158 L HA -0.245 4.091 4.340 -0.007 0.000 0.210 158 L C 2.325 179.252 176.870 0.095 0.000 1.081 158 L CA 1.300 56.189 54.840 0.082 0.000 0.752 158 L CB -0.525 41.581 42.059 0.079 0.000 0.896 158 L HN 0.221 nan 8.230 nan 0.000 0.433 159 Y N 0.260 120.567 120.300 0.012 0.000 2.207 159 Y HA -0.262 4.284 4.550 -0.007 0.000 0.287 159 Y C 2.395 178.300 175.900 0.009 0.000 1.156 159 Y CA 1.739 59.845 58.100 0.010 0.000 1.182 159 Y CB 0.054 38.516 38.460 0.002 0.000 0.979 159 Y HN 0.049 nan 8.280 nan 0.000 0.521 160 S N -0.109 115.671 115.700 0.134 0.000 2.634 160 S HA 0.116 4.582 4.470 -0.007 0.000 0.221 160 S C 1.059 175.663 174.600 0.007 0.000 0.952 160 S CA 0.232 58.468 58.200 0.060 0.000 0.930 160 S CB -0.189 63.073 63.200 0.103 0.000 0.780 160 S HN 0.469 nan 8.310 nan 0.000 0.498 161 M N 0.579 120.176 119.600 -0.005 0.000 2.346 161 M HA 0.193 4.669 4.480 -0.007 0.000 0.280 161 M C 0.463 176.747 176.300 -0.027 0.000 1.075 161 M CA 0.207 55.505 55.300 -0.004 0.000 0.989 161 M CB 1.103 33.714 32.600 0.019 0.000 1.447 161 M HN 0.065 nan 8.290 nan 0.000 0.511 162 T N -0.557 113.953 114.554 -0.073 0.000 2.868 162 T HA 0.300 4.646 4.350 -0.007 0.000 0.306 162 T C -0.532 174.084 174.700 -0.139 0.000 1.224 162 T CA -0.450 61.599 62.100 -0.085 0.000 1.012 162 T CB 1.799 70.622 68.868 -0.074 0.000 1.221 162 T HN 0.237 nan 8.240 nan 0.000 0.499 163 E N 0.901 121.038 120.200 -0.106 0.000 2.538 163 E HA 0.119 4.465 4.350 -0.007 0.000 0.207 163 E C -0.495 176.045 176.600 -0.099 0.000 1.002 163 E CA -0.259 56.072 56.400 -0.115 0.000 0.952 163 E CB 0.494 30.151 29.700 -0.072 0.000 1.031 163 E HN 0.500 nan 8.360 nan 0.000 0.476 164 D N 1.698 122.045 120.400 -0.089 0.000 2.339 164 D HA -0.032 4.603 4.640 -0.007 0.000 0.256 164 D C 0.756 177.013 176.300 -0.071 0.000 1.214 164 D CA 0.266 54.226 54.000 -0.066 0.000 0.877 164 D CB 0.995 41.766 40.800 -0.049 0.000 1.111 164 D HN -0.027 nan 8.370 nan 0.000 0.478 165 E N 2.587 122.756 120.200 -0.053 0.000 2.274 165 E HA -0.045 4.301 4.350 -0.007 0.000 0.194 165 E C 1.759 178.352 176.600 -0.012 0.000 0.996 165 E CA 0.306 56.685 56.400 -0.034 0.000 0.840 165 E CB 0.046 29.735 29.700 -0.019 0.000 0.772 165 E HN 0.717 nan 8.360 nan 0.000 0.491 166 G N 1.078 109.861 108.800 -0.028 0.000 2.404 166 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.215 166 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.215 166 G C 1.816 176.715 174.900 -0.001 0.000 1.174 166 G CA 0.747 45.829 45.100 -0.029 0.000 0.780 166 G HN 0.174 nan 8.290 nan 0.000 0.537 167 V N 0.871 120.779 119.914 -0.010 0.000 2.287 167 V HA -0.208 3.907 4.120 -0.007 0.000 0.248 167 V C 2.924 179.044 176.094 0.043 0.000 1.053 167 V CA 2.130 64.439 62.300 0.015 0.000 1.027 167 V CB -0.529 31.292 31.823 -0.004 0.000 0.646 167 V HN 0.306 nan 8.190 nan 0.000 0.447 168 R N -0.070 120.437 120.500 0.011 0.000 2.096 168 R HA -0.198 4.138 4.340 -0.007 0.000 0.235 168 R C 2.139 178.539 176.300 0.167 0.000 1.127 168 R CA 1.744 57.883 56.100 0.066 0.000 0.968 168 R CB -0.490 29.770 30.300 -0.067 0.000 0.861 168 R HN 0.595 nan 8.270 nan 0.000 0.440 169 D N 0.684 121.167 120.400 0.138 0.000 2.104 169 D HA -0.206 4.430 4.640 -0.007 0.000 0.194 169 D C 1.867 178.326 176.300 0.265 0.000 0.994 169 D CA 1.290 55.408 54.000 0.198 0.000 0.830 169 D CB 0.009 40.910 40.800 0.168 0.000 0.959 169 D HN 0.088 nan 8.370 nan 0.000 0.452 170 M N -0.370 119.365 119.600 0.226 0.000 2.086 170 M HA -0.138 4.338 4.480 -0.007 0.000 0.261 170 M C 2.034 178.439 176.300 0.176 0.000 1.067 170 M CA 1.254 56.699 55.300 0.241 0.000 1.116 170 M CB -0.084 32.617 32.600 0.168 0.000 1.348 170 M HN 0.114 nan 8.290 nan 0.000 0.407 171 L N -0.057 121.255 121.223 0.148 0.000 2.083 171 L HA -0.238 4.098 4.340 -0.007 0.000 0.209 171 L C 2.366 179.285 176.870 0.080 0.000 1.083 171 L CA 1.353 56.268 54.840 0.126 0.000 0.752 171 L CB -0.718 41.456 42.059 0.191 0.000 0.899 171 L HN 0.308 nan 8.230 nan 0.000 0.433 172 K N -0.541 119.923 120.400 0.107 0.000 2.097 172 K HA -0.188 4.128 4.320 -0.007 0.000 0.205 172 K C 2.058 178.618 176.600 -0.067 0.000 1.050 172 K CA 1.373 57.670 56.287 0.018 0.000 0.938 172 K CB -0.211 32.327 32.500 0.064 0.000 0.718 172 K HN 0.113 nan 8.250 nan 0.000 0.442 173 F N 1.838 121.635 119.950 -0.255 0.000 2.113 173 F HA -0.135 4.387 4.527 -0.008 0.000 0.297 173 F C 1.726 177.339 175.800 -0.311 0.000 1.103 173 F CA 1.258 58.989 58.000 -0.448 0.000 1.248 173 F CB -0.193 38.269 39.000 -0.897 0.000 0.999 173 F HN -0.136 nan 8.300 nan 0.000 0.475 174 L N -0.114 120.978 121.223 -0.219 0.000 2.046 174 L HA -0.247 4.088 4.340 -0.007 0.000 0.208 174 L C 2.513 179.217 176.870 -0.277 0.000 1.077 174 L CA 1.152 55.810 54.840 -0.304 0.000 0.747 174 L CB -0.918 41.056 42.059 -0.142 0.000 0.896 174 L HN 0.235 nan 8.230 nan 0.000 0.432 175 L N -0.174 120.932 121.223 -0.196 0.000 2.013 175 L HA -0.266 4.069 4.340 -0.007 0.000 0.212 175 L C 2.910 179.635 176.870 -0.241 0.000 1.073 175 L CA 1.448 56.180 54.840 -0.180 0.000 0.753 175 L CB -0.789 41.175 42.059 -0.158 0.000 0.890 175 L HN 0.281 nan 8.230 nan 0.000 0.432 176 A N -0.394 122.240 122.820 -0.311 0.000 1.873 176 A HA -0.164 4.152 4.320 -0.007 0.000 0.215 176 A C 2.341 179.677 177.584 -0.414 0.000 1.186 176 A CA 1.209 53.047 52.037 -0.331 0.000 0.616 176 A CB -0.361 18.433 19.000 -0.342 0.000 0.823 176 A HN 0.239 nan 8.150 nan 0.000 0.442 177 R N 0.192 120.337 120.500 -0.592 0.000 2.096 177 R HA -0.103 4.233 4.340 -0.007 0.000 0.235 177 R C 1.749 177.655 176.300 -0.658 0.000 1.127 177 R CA 1.606 57.307 56.100 -0.664 0.000 0.968 177 R CB -0.828 29.068 30.300 -0.673 0.000 0.861 177 R HN 0.758 nan 8.270 nan 0.000 0.440 178 E N -0.443 119.530 120.200 -0.378 0.000 2.204 178 E HA -0.076 4.270 4.350 -0.007 0.000 0.194 178 E C 1.688 178.200 176.600 -0.146 0.000 0.989 178 E CA 1.260 57.551 56.400 -0.182 0.000 0.824 178 E CB -0.025 29.630 29.700 -0.076 0.000 0.756 178 E HN 0.244 nan 8.360 nan 0.000 0.477 179 T N 0.885 115.326 114.554 -0.187 0.000 2.674 179 T HA -0.224 4.122 4.350 -0.007 0.000 0.265 179 T C 1.884 176.501 174.700 -0.138 0.000 1.039 179 T CA 1.637 63.652 62.100 -0.140 0.000 1.150 179 T CB -0.195 68.586 68.868 -0.144 0.000 0.864 179 T HN 0.102 nan 8.240 nan 0.000 0.427 180 Q N 0.795 120.473 119.800 -0.203 0.000 2.084 180 Q HA -0.142 4.193 4.340 -0.007 0.000 0.202 180 Q C 1.845 177.774 176.000 -0.117 0.000 0.978 180 Q CA 1.923 57.626 55.803 -0.167 0.000 0.844 180 Q CB -0.542 28.076 28.738 -0.199 0.000 0.898 180 Q HN 0.787 nan 8.270 nan 0.000 0.426 181 H N -0.630 118.317 119.070 -0.206 0.000 2.357 181 H HA -0.066 4.486 4.556 -0.006 0.000 0.301 181 H C 2.186 177.366 175.328 -0.246 0.000 1.082 181 H CA 1.014 56.852 56.048 -0.349 0.000 1.342 181 H CB 0.180 29.846 29.762 -0.160 0.000 1.389 181 H HN 0.403 nan 8.280 nan 0.000 0.511 182 Q N 0.639 120.476 119.800 0.061 0.000 2.077 182 Q HA -0.173 4.162 4.340 -0.007 0.000 0.206 182 Q C 2.458 178.475 176.000 0.028 0.000 0.989 182 Q CA 1.367 57.216 55.803 0.077 0.000 0.853 182 Q CB -0.052 28.699 28.738 0.022 0.000 0.907 182 Q HN 0.479 nan 8.270 nan 0.000 0.418 183 L N 0.629 121.833 121.223 -0.032 0.000 2.046 183 L HA -0.248 4.088 4.340 -0.007 0.000 0.208 183 L C 2.808 179.651 176.870 -0.046 0.000 1.077 183 L CA 1.544 56.363 54.840 -0.034 0.000 0.747 183 L CB -0.637 41.392 42.059 -0.050 0.000 0.896 183 L HN 0.388 nan 8.230 nan 0.000 0.432 184 Q N -0.595 119.127 119.800 -0.131 0.000 2.119 184 Q HA -0.203 4.133 4.340 -0.007 0.000 0.201 184 Q C 2.103 178.057 176.000 -0.077 0.000 0.972 184 Q CA 1.576 57.284 55.803 -0.159 0.000 0.847 184 Q CB -0.460 28.104 28.738 -0.290 0.000 0.903 184 Q HN 0.303 nan 8.270 nan 0.000 0.433 185 F N 1.032 120.957 119.950 -0.041 0.000 2.259 185 F HA 0.059 4.582 4.527 -0.007 0.000 0.298 185 F C 2.302 178.077 175.800 -0.042 0.000 1.088 185 F CA 0.716 58.678 58.000 -0.065 0.000 1.358 185 F CB -0.469 38.472 39.000 -0.098 0.000 1.040 185 F HN 0.027 nan 8.300 nan 0.000 0.505 186 M N -0.356 119.330 119.600 0.142 0.000 2.117 186 M HA -0.221 4.255 4.480 -0.007 0.000 0.262 186 M C 2.259 178.592 176.300 0.055 0.000 1.065 186 M CA 1.602 56.946 55.300 0.074 0.000 1.114 186 M CB -0.337 32.289 32.600 0.044 0.000 1.361 186 M HN -0.097 nan 8.290 nan 0.000 0.408 187 K N 0.800 121.232 120.400 0.053 0.000 2.026 187 K HA -0.076 4.240 4.320 -0.007 0.000 0.208 187 K C 1.811 178.456 176.600 0.075 0.000 1.048 187 K CA 1.836 58.156 56.287 0.055 0.000 0.929 187 K CB -0.481 32.048 32.500 0.048 0.000 0.713 187 K HN 0.260 nan 8.250 nan 0.000 0.439 188 A N 0.727 123.602 122.820 0.092 0.000 1.877 188 A HA -0.261 4.054 4.320 -0.007 0.000 0.216 188 A C 2.232 179.751 177.584 -0.108 0.000 1.186 188 A CA 1.969 54.017 52.037 0.018 0.000 0.620 188 A CB -0.812 18.208 19.000 0.034 0.000 0.822 188 A HN 0.612 nan 8.150 nan 0.000 0.443 189 Q N -0.298 119.483 119.800 -0.032 0.000 2.061 189 Q HA -0.262 4.074 4.340 -0.007 0.000 0.204 189 Q C 1.924 177.918 176.000 -0.009 0.000 0.984 189 Q CA 2.082 57.867 55.803 -0.031 0.000 0.846 189 Q CB -0.222 28.521 28.738 0.008 0.000 0.902 189 Q HN 0.784 nan 8.270 nan 0.000 0.421 190 E N 0.089 120.298 120.200 0.014 0.000 2.106 190 E HA -0.193 4.153 4.350 -0.007 0.000 0.192 190 E C 1.973 178.590 176.600 0.027 0.000 0.984 190 E CA 1.231 57.645 56.400 0.024 0.000 0.806 190 E CB 0.031 29.748 29.700 0.028 0.000 0.750 190 E HN 0.480 nan 8.360 nan 0.000 0.458 191 E N 0.683 120.904 120.200 0.035 0.000 2.051 191 E HA -0.162 4.184 4.350 -0.007 0.000 0.192 191 E C 2.180 178.804 176.600 0.040 0.000 0.991 191 E CA 0.772 57.209 56.400 0.061 0.000 0.799 191 E CB -0.040 29.752 29.700 0.152 0.000 0.748 191 E HN 0.207 nan 8.360 nan 0.000 0.449 192 L N 0.894 122.118 121.223 0.001 0.000 2.093 192 L HA -0.182 4.154 4.340 -0.007 0.000 0.208 192 L C 2.258 179.213 176.870 0.142 0.000 1.085 192 L CA 1.146 56.033 54.840 0.079 0.000 0.755 192 L CB -0.282 41.775 42.059 -0.004 0.000 0.904 192 L HN 0.113 nan 8.230 nan 0.000 0.435 193 E N -0.249 119.995 120.200 0.074 0.000 2.110 193 E HA -0.216 4.130 4.350 -0.007 0.000 0.193 193 E C 2.085 178.715 176.600 0.050 0.000 0.988 193 E CA 0.926 57.370 56.400 0.074 0.000 0.804 193 E CB 0.067 29.796 29.700 0.047 0.000 0.745 193 E HN 0.343 nan 8.360 nan 0.000 0.458 194 E N 0.818 121.032 120.200 0.022 0.000 2.106 194 E HA -0.162 4.184 4.350 -0.007 0.000 0.192 194 E C 1.764 178.334 176.600 -0.050 0.000 0.984 194 E CA 0.973 57.371 56.400 -0.003 0.000 0.806 194 E CB -0.080 29.620 29.700 -0.001 0.000 0.750 194 E HN 0.122 nan 8.360 nan 0.000 0.458 195 K N -0.918 119.416 120.400 -0.110 0.000 2.062 195 K HA -0.094 4.222 4.320 -0.007 0.000 0.205 195 K C 1.242 177.601 176.600 -0.400 0.000 1.051 195 K CA 1.087 57.179 56.287 -0.326 0.000 0.941 195 K CB -0.003 32.167 32.500 -0.549 0.000 0.719 195 K HN 0.132 nan 8.250 nan 0.000 0.440 196 Y N -0.906 119.402 120.300 0.014 0.000 2.498 196 Y HA 0.335 4.881 4.550 -0.006 0.000 0.259 196 Y C 0.670 176.576 175.900 0.011 0.000 1.086 196 Y CA 0.315 58.422 58.100 0.012 0.000 1.287 196 Y CB 1.557 40.021 38.460 0.007 0.000 1.146 196 Y HN 0.227 nan 8.280 nan 0.000 0.523 197 G N -0.053 108.832 108.800 0.141 0.000 2.375 197 G HA2 -0.094 3.862 3.960 -0.007 0.000 0.663 197 G HA3 -0.094 3.862 3.960 -0.007 0.000 0.663 197 G C -0.287 174.661 174.900 0.081 0.000 1.391 197 G CA -0.423 44.732 45.100 0.092 0.000 0.949 197 G HN 0.017 nan 8.290 nan 0.000 0.646 198 I N 0.344 120.950 120.570 0.059 0.000 2.761 198 I HA 0.220 4.386 4.170 -0.007 0.000 0.261 198 I C 0.994 177.138 176.117 0.047 0.000 1.198 198 I CA 0.176 61.506 61.300 0.051 0.000 1.482 198 I CB -0.096 37.931 38.000 0.044 0.000 1.100 198 I HN 0.447 nan 8.210 nan 0.000 0.445 199 I N 1.133 121.732 120.570 0.047 0.000 2.385 199 I HA 0.209 4.375 4.170 -0.007 0.000 0.294 199 I C -0.153 175.985 176.117 0.034 0.000 0.988 199 I CA -0.508 60.814 61.300 0.037 0.000 1.265 199 I CB 1.078 39.099 38.000 0.036 0.000 1.388 199 I HN -0.370 nan 8.210 nan 0.000 0.480 200 V N 7.919 127.845 119.914 0.021 0.000 2.427 200 V HA 0.364 4.480 4.120 -0.007 0.000 0.286 200 V C -1.797 174.297 176.094 -0.000 0.000 1.034 200 V CA -1.195 61.109 62.300 0.006 0.000 0.893 200 V CB 1.275 33.097 31.823 -0.002 0.000 0.982 200 V HN 0.683 nan 8.190 nan 0.000 0.452 201 P HA 0.324 nan 4.420 nan 0.000 0.276 201 P C 0.854 178.165 177.300 0.018 0.000 1.244 201 P CA -0.366 62.727 63.100 -0.013 0.000 0.801 201 P CB 1.007 32.690 31.700 -0.028 0.000 1.006 202 G N 0.595 109.421 108.800 0.043 0.000 2.920 202 G HA2 -0.070 3.886 3.960 -0.007 0.000 0.208 202 G HA3 -0.070 3.886 3.960 -0.007 0.000 0.208 202 G C 0.216 175.156 174.900 0.067 0.000 1.159 202 G CA 0.033 45.177 45.100 0.074 0.000 0.784 202 G HN 0.652 nan 8.290 nan 0.000 0.535 203 D N -0.493 119.938 120.400 0.052 0.000 2.755 203 D HA 0.167 4.803 4.640 -0.007 0.000 0.257 203 D C 1.097 177.415 176.300 0.029 0.000 1.291 203 D CA -0.388 53.640 54.000 0.046 0.000 0.836 203 D CB 0.310 41.142 40.800 0.054 0.000 1.059 203 D HN 0.107 nan 8.370 nan 0.000 0.486 204 M N -0.309 119.307 119.600 0.026 0.000 2.340 204 M HA 0.166 4.642 4.480 -0.007 0.000 0.345 204 M C 1.500 177.812 176.300 0.021 0.000 1.008 204 M CA -0.095 55.215 55.300 0.016 0.000 0.987 204 M CB 0.694 33.299 32.600 0.007 0.000 1.598 204 M HN 0.027 nan 8.290 nan 0.000 0.569 205 K N 1.259 121.678 120.400 0.032 0.000 2.147 205 K HA -0.184 4.132 4.320 -0.007 0.000 0.205 205 K C 1.666 178.288 176.600 0.036 0.000 1.049 205 K CA 1.533 57.845 56.287 0.041 0.000 0.936 205 K CB 0.356 32.883 32.500 0.046 0.000 0.722 205 K HN 0.037 nan 8.250 nan 0.000 0.446 206 E N 0.394 120.610 120.200 0.027 0.000 2.481 206 E HA 0.015 4.361 4.350 -0.007 0.000 0.195 206 E C 1.334 177.944 176.600 0.017 0.000 1.047 206 E CA 0.480 56.894 56.400 0.024 0.000 0.867 206 E CB 0.091 29.804 29.700 0.021 0.000 0.858 206 E HN 0.396 nan 8.360 nan 0.000 0.513 207 I N 0.722 121.295 120.570 0.004 0.000 2.628 207 I HA -0.031 4.135 4.170 -0.007 0.000 0.255 207 I C 1.117 177.198 176.117 -0.060 0.000 1.119 207 I CA 0.193 61.479 61.300 -0.023 0.000 1.448 207 I CB -0.225 37.760 38.000 -0.025 0.000 1.133 207 I HN 0.137 nan 8.210 nan 0.000 0.438 208 E N 1.995 122.176 120.200 -0.032 0.000 2.422 208 E HA -0.072 4.274 4.350 -0.007 0.000 0.260 208 E C -0.485 176.126 176.600 0.018 0.000 1.108 208 E CA -0.204 56.173 56.400 -0.039 0.000 0.943 208 E CB 0.315 30.032 29.700 0.029 0.000 0.961 208 E HN 0.223 nan 8.360 nan 0.000 0.443 209 H N 2.018 121.161 119.070 0.122 0.000 3.109 209 H HA 0.011 4.563 4.556 -0.007 0.000 0.266 209 H C 0.998 176.408 175.328 0.136 0.000 1.334 209 H CA 0.254 56.394 56.048 0.153 0.000 1.456 209 H CB 0.359 30.293 29.762 0.286 0.000 1.587 209 H HN 0.666 nan 8.280 nan 0.000 0.500 210 S N 2.072 117.878 115.700 0.177 0.000 2.402 210 S HA -0.261 4.205 4.470 -0.007 0.000 0.233 210 S C 1.748 176.376 174.600 0.047 0.000 1.030 210 S CA 1.318 59.586 58.200 0.114 0.000 1.003 210 S CB -0.096 63.144 63.200 0.068 0.000 0.813 210 S HN 0.781 nan 8.310 nan 0.000 0.477 211 E N 0.494 120.633 120.200 -0.102 0.000 2.267 211 E HA -0.156 4.190 4.350 -0.007 0.000 0.197 211 E C 0.847 177.222 176.600 -0.376 0.000 0.998 211 E CA 1.084 57.289 56.400 -0.324 0.000 0.830 211 E CB -0.539 28.828 29.700 -0.555 0.000 0.751 211 E HN 0.689 nan 8.360 nan 0.000 0.491 212 F N 1.008 121.023 119.950 0.108 0.000 2.664 212 F HA 0.234 4.757 4.527 -0.007 0.000 0.303 212 F C 1.904 177.770 175.800 0.111 0.000 1.092 212 F CA 0.165 58.226 58.000 0.101 0.000 1.305 212 F CB 0.663 39.719 39.000 0.094 0.000 1.054 212 F HN 0.102 nan 8.300 nan 0.000 0.565 213 S N -1.633 114.223 115.700 0.260 0.000 2.527 213 S HA -0.052 4.414 4.470 -0.007 0.000 0.222 213 S C 0.787 175.415 174.600 0.046 0.000 0.985 213 S CA 0.757 59.072 58.200 0.192 0.000 0.921 213 S CB -0.467 62.872 63.200 0.231 0.000 0.772 213 S HN 0.438 nan 8.310 nan 0.000 0.529 214 H N -0.038 119.117 119.070 0.141 0.000 2.750 214 H HA 0.491 5.043 4.556 -0.007 0.000 0.252 214 H C -0.936 174.542 175.328 0.251 0.000 1.176 214 H CA -0.358 55.800 56.048 0.182 0.000 0.987 214 H CB 0.888 30.689 29.762 0.065 0.000 1.810 214 H HN 0.184 nan 8.280 nan 0.000 0.630 215 V N 2.008 122.083 119.914 0.268 0.000 2.383 215 V HA 0.130 4.246 4.120 -0.007 0.000 0.275 215 V C 0.240 176.421 176.094 0.146 0.000 1.036 215 V CA -0.656 61.770 62.300 0.211 0.000 0.889 215 V CB 1.725 33.656 31.823 0.180 0.000 0.985 215 V HN 0.293 nan 8.190 nan 0.000 0.459 216 L N 6.489 127.782 121.223 0.116 0.000 2.315 216 L HA 0.435 4.771 4.340 -0.007 0.000 0.283 216 L C -0.058 176.765 176.870 -0.079 0.000 1.089 216 L CA 0.068 54.914 54.840 0.011 0.000 0.833 216 L CB 0.605 42.688 42.059 0.040 0.000 1.170 216 L HN 0.624 nan 8.230 nan 0.000 0.442 217 M N 4.899 124.468 119.600 -0.052 0.000 2.088 217 M HA 0.183 4.659 4.480 -0.007 0.000 0.346 217 M C -0.189 176.011 176.300 -0.167 0.000 1.111 217 M CA -0.412 54.801 55.300 -0.146 0.000 1.017 217 M CB 1.049 33.663 32.600 0.023 0.000 1.568 217 M HN 0.451 nan 8.290 nan 0.000 0.445 218 N N 2.571 121.046 118.700 -0.376 0.000 2.895 218 N HA 0.118 4.854 4.740 -0.007 0.000 0.277 218 N C -0.198 175.174 175.510 -0.231 0.000 1.185 218 N CA 0.192 53.106 53.050 -0.227 0.000 1.106 218 N CB -0.066 38.248 38.487 -0.288 0.000 1.422 218 N HN 0.448 nan 8.380 nan 0.000 0.521 219 F N -0.170 119.754 119.950 -0.043 0.000 2.615 219 F HA 0.168 4.691 4.527 -0.007 0.000 0.297 219 F C 1.516 177.310 175.800 -0.010 0.000 1.124 219 F CA 0.181 58.163 58.000 -0.030 0.000 1.451 219 F CB 0.223 39.203 39.000 -0.032 0.000 1.103 219 F HN 0.245 nan 8.300 nan 0.000 0.569 220 S N 0.054 115.843 115.700 0.149 0.000 2.501 220 S HA 0.182 4.647 4.470 -0.007 0.000 0.301 220 S C 0.598 175.241 174.600 0.072 0.000 1.096 220 S CA -0.788 57.471 58.200 0.100 0.000 1.063 220 S CB 0.861 64.115 63.200 0.091 0.000 1.042 220 S HN 0.301 nan 8.310 nan 0.000 0.494 221 D N 3.076 123.510 120.400 0.057 0.000 2.371 221 D HA 0.093 4.729 4.640 -0.007 0.000 0.221 221 D C 0.963 177.296 176.300 0.055 0.000 0.986 221 D CA 0.065 54.094 54.000 0.048 0.000 0.899 221 D CB -0.790 40.032 40.800 0.036 0.000 0.902 221 D HN 0.517 nan 8.370 nan 0.000 0.530 222 G N 0.944 109.779 108.800 0.059 0.000 2.614 222 G HA2 0.206 4.162 3.960 -0.007 0.000 0.239 222 G HA3 0.206 4.162 3.960 -0.007 0.000 0.239 222 G C 0.301 175.248 174.900 0.078 0.000 1.240 222 G CA 0.028 45.163 45.100 0.058 0.000 0.842 222 G HN 0.253 nan 8.290 nan 0.000 0.584 223 D N -0.435 120.003 120.400 0.063 0.000 2.462 223 D HA 0.092 4.728 4.640 -0.007 0.000 0.221 223 D C 1.742 178.063 176.300 0.036 0.000 1.173 223 D CA 0.300 54.341 54.000 0.069 0.000 0.831 223 D CB -0.070 40.753 40.800 0.039 0.000 1.001 223 D HN 0.446 nan 8.370 nan 0.000 0.499 224 G N 1.168 109.996 108.800 0.046 0.000 2.442 224 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.219 224 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.219 224 G C 1.569 176.498 174.900 0.048 0.000 1.141 224 G CA 1.272 46.389 45.100 0.027 0.000 0.763 224 G HN 0.446 nan 8.290 nan 0.000 0.554 225 S N -0.028 115.755 115.700 0.139 0.000 2.515 225 S HA 0.034 4.500 4.470 -0.007 0.000 0.231 225 S C 1.915 176.636 174.600 0.202 0.000 0.987 225 S CA 1.359 59.728 58.200 0.281 0.000 0.936 225 S CB -0.110 63.266 63.200 0.293 0.000 0.766 225 S HN 0.453 nan 8.310 nan 0.000 0.528 226 K N 1.200 121.548 120.400 -0.087 0.000 2.362 226 K HA 0.112 4.427 4.320 -0.007 0.000 0.200 226 K C 2.042 178.487 176.600 -0.257 0.000 1.046 226 K CA 0.780 56.740 56.287 -0.545 0.000 0.952 226 K CB -0.529 31.555 32.500 -0.694 0.000 0.753 226 K HN 0.506 nan 8.250 nan 0.000 0.466 227 A N 0.221 122.952 122.820 -0.148 0.000 2.070 227 A HA -0.112 4.203 4.320 -0.007 0.000 0.220 227 A C 1.542 179.016 177.584 -0.184 0.000 1.159 227 A CA 0.996 52.922 52.037 -0.185 0.000 0.656 227 A CB -0.571 18.278 19.000 -0.252 0.000 0.800 227 A HN 0.348 nan 8.150 nan 0.000 0.453 228 F N 0.164 120.069 119.950 -0.075 0.000 2.456 228 F HA 0.061 4.584 4.527 -0.007 0.000 0.298 228 F C 1.187 177.037 175.800 0.083 0.000 1.104 228 F CA 0.604 58.580 58.000 -0.040 0.000 1.435 228 F CB -0.114 38.734 39.000 -0.254 0.000 1.078 228 F HN 0.272 nan 8.300 nan 0.000 0.546 229 E N 0.270 120.584 120.200 0.189 0.000 2.480 229 E HA 0.172 4.518 4.350 -0.007 0.000 0.258 229 E C 1.308 178.011 176.600 0.172 0.000 0.984 229 E CA 0.807 57.319 56.400 0.188 0.000 0.930 229 E CB 0.107 29.827 29.700 0.034 0.000 0.936 229 E HN 0.464 nan 8.360 nan 0.000 0.466 230 G N 3.498 112.428 108.800 0.217 0.000 2.234 230 G HA2 -0.337 3.618 3.960 -0.007 0.000 0.260 230 G HA3 -0.337 3.618 3.960 -0.007 0.000 0.260 230 G C 0.179 175.173 174.900 0.157 0.000 0.987 230 G CA 0.403 45.592 45.100 0.148 0.000 0.625 230 G HN 0.604 nan 8.290 nan 0.000 0.532 231 Q N 0.081 120.035 119.800 0.255 0.000 2.373 231 Q HA 0.456 4.792 4.340 -0.007 0.000 0.255 231 Q C 0.336 176.438 176.000 0.169 0.000 0.980 231 Q CA -0.188 55.760 55.803 0.242 0.000 0.882 231 Q CB 1.727 30.675 28.738 0.350 0.000 1.249 231 Q HN 0.209 nan 8.270 nan 0.000 0.438 232 V N 2.377 122.336 119.914 0.074 0.000 2.427 232 V HA 0.234 4.350 4.120 -0.007 0.000 0.268 232 V C 0.405 176.456 176.094 -0.072 0.000 1.046 232 V CA -0.339 61.943 62.300 -0.029 0.000 0.970 232 V CB 0.429 32.246 31.823 -0.009 0.000 1.001 232 V HN 0.847 nan 8.190 nan 0.000 0.476 233 A N 4.579 127.217 122.820 -0.304 0.000 2.327 233 A HA 0.310 4.625 4.320 -0.007 0.000 0.255 233 A C 1.376 178.916 177.584 -0.074 0.000 1.099 233 A CA -0.207 51.641 52.037 -0.316 0.000 0.801 233 A CB 0.140 18.735 19.000 -0.676 0.000 1.062 233 A HN 0.884 nan 8.150 nan 0.000 0.496 234 K N -0.461 119.940 120.400 0.002 0.000 2.362 234 K HA -0.139 4.176 4.320 -0.007 0.000 0.200 234 K C 0.508 177.120 176.600 0.021 0.000 1.046 234 K CA 1.583 57.888 56.287 0.029 0.000 0.952 234 K CB -0.009 32.523 32.500 0.054 0.000 0.753 234 K HN 0.825 nan 8.250 nan 0.000 0.466 235 D N -1.598 118.817 120.400 0.025 0.000 2.328 235 D HA 0.043 4.678 4.640 -0.007 0.000 0.221 235 D C 0.992 177.298 176.300 0.010 0.000 1.072 235 D CA 0.714 54.737 54.000 0.039 0.000 0.850 235 D CB 0.349 41.203 40.800 0.089 0.000 0.922 235 D HN 0.271 nan 8.370 nan 0.000 0.516 236 G N 0.261 109.051 108.800 -0.017 0.000 2.195 236 G HA2 -0.294 3.661 3.960 -0.007 0.000 0.246 236 G HA3 -0.294 3.661 3.960 -0.007 0.000 0.246 236 G C 0.007 174.860 174.900 -0.079 0.000 0.984 236 G CA 0.187 45.264 45.100 -0.040 0.000 0.633 236 G HN 0.596 nan 8.290 nan 0.000 0.525 237 E N 0.779 120.908 120.200 -0.119 0.000 2.204 237 E HA 0.580 4.925 4.350 -0.007 0.000 0.276 237 E C 0.273 176.754 176.600 -0.198 0.000 0.974 237 E CA -0.856 55.414 56.400 -0.218 0.000 0.815 237 E CB 0.669 30.055 29.700 -0.523 0.000 1.119 237 E HN 0.260 nan 8.360 nan 0.000 0.393 238 K N 2.553 122.864 120.400 -0.148 0.000 2.295 238 K HA 0.154 4.470 4.320 -0.007 0.000 0.270 238 K C -0.612 175.963 176.600 -0.041 0.000 1.011 238 K CA -0.296 55.936 56.287 -0.091 0.000 0.953 238 K CB 0.473 32.973 32.500 0.000 0.000 0.956 238 K HN 0.314 nan 8.250 nan 0.000 0.477 239 F N 1.212 121.269 119.950 0.178 0.000 2.484 239 F HA 0.038 4.561 4.527 -0.008 0.000 0.360 239 F C 1.438 177.338 175.800 0.166 0.000 1.101 239 F CA -0.221 57.895 58.000 0.193 0.000 1.251 239 F CB 0.485 39.604 39.000 0.199 0.000 1.132 239 F HN 0.502 nan 8.300 nan 0.000 0.570 240 T N 0.078 114.848 114.554 0.360 0.000 2.923 240 T HA 0.557 4.903 4.350 -0.007 0.000 0.281 240 T C -1.456 173.436 174.700 0.320 0.000 0.995 240 T CA -0.701 61.562 62.100 0.272 0.000 0.985 240 T CB 1.614 70.588 68.868 0.177 0.000 1.114 240 T HN 0.497 nan 8.240 nan 0.000 0.548 241 Y N 0.008 120.374 120.300 0.110 0.000 2.421 241 Y HA 0.488 5.034 4.550 -0.007 0.000 0.339 241 Y C -0.774 175.153 175.900 0.046 0.000 0.996 241 Y CA -0.845 57.301 58.100 0.077 0.000 1.046 241 Y CB 2.118 40.623 38.460 0.075 0.000 1.226 241 Y HN 0.883 nan 8.280 nan 0.000 0.445 242 Q N 5.659 125.151 119.800 -0.512 0.000 2.381 242 Q HA 0.212 4.548 4.340 -0.007 0.000 0.263 242 Q C 0.344 175.954 176.000 -0.650 0.000 1.030 242 Q CA -0.372 55.193 55.803 -0.397 0.000 0.772 242 Q CB 1.393 29.998 28.738 -0.222 0.000 1.232 242 Q HN 0.941 nan 8.270 nan 0.000 0.476 243 E N 2.816 122.760 120.200 -0.427 0.000 2.110 243 E HA -0.096 4.249 4.350 -0.007 0.000 0.193 243 E C -0.408 176.055 176.600 -0.228 0.000 0.988 243 E CA 0.880 57.121 56.400 -0.266 0.000 0.804 243 E CB 0.481 30.195 29.700 0.024 0.000 0.745 243 E HN 0.573 nan 8.360 nan 0.000 0.458 244 N N 1.403 119.979 118.700 -0.207 0.000 2.746 244 N HA 0.259 4.994 4.740 -0.007 0.000 0.250 244 N C -2.670 172.698 175.510 -0.238 0.000 1.146 244 N CA -1.187 51.746 53.050 -0.196 0.000 0.828 244 N CB 1.613 40.036 38.487 -0.106 0.000 1.158 244 N HN -0.043 nan 8.380 nan 0.000 0.519 245 P HA -0.016 nan 4.420 nan 0.000 0.266 245 P C -0.238 176.934 177.300 -0.213 0.000 1.195 245 P CA 0.384 63.243 63.100 -0.402 0.000 0.768 245 P CB 0.720 31.827 31.700 -0.987 0.000 0.838 246 E N 1.008 121.153 120.200 -0.093 0.000 2.191 246 E HA 0.636 4.981 4.350 -0.007 0.000 0.274 246 E C -0.787 175.818 176.600 0.009 0.000 0.948 246 E CA -1.368 55.014 56.400 -0.029 0.000 0.802 246 E CB 1.371 31.070 29.700 -0.003 0.000 1.137 246 E HN 0.296 nan 8.360 nan 0.000 0.397 247 A N 3.323 126.154 122.820 0.019 0.000 2.310 247 A HA 0.284 4.600 4.320 -0.007 0.000 0.300 247 A C 0.305 177.898 177.584 0.014 0.000 1.269 247 A CA -0.426 51.628 52.037 0.029 0.000 0.909 247 A CB -0.190 18.830 19.000 0.033 0.000 1.144 247 A HN 0.792 nan 8.150 nan 0.000 0.540 248 M N 2.542 122.144 119.600 0.003 0.000 2.333 248 M HA 0.151 4.627 4.480 -0.007 0.000 0.257 248 M C 1.644 177.943 176.300 -0.001 0.000 1.078 248 M CA 0.738 56.040 55.300 0.003 0.000 1.005 248 M CB 0.763 33.361 32.600 -0.003 0.000 1.444 248 M HN 0.745 nan 8.290 nan 0.000 0.496 249 G N 0.456 109.254 108.800 -0.004 0.000 3.088 249 G HA2 0.459 4.414 3.960 -0.007 0.000 0.217 249 G HA3 0.459 4.414 3.960 -0.007 0.000 0.217 249 G C 0.759 175.663 174.900 0.007 0.000 1.159 249 G CA 0.329 45.428 45.100 -0.002 0.000 0.760 249 G HN 0.575 nan 8.290 nan 0.000 0.550 250 G N -0.132 108.674 108.800 0.010 0.000 2.828 250 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.463 250 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.463 250 G C -0.306 174.605 174.900 0.018 0.000 1.394 250 G CA -0.416 44.692 45.100 0.013 0.000 0.862 250 G HN 0.513 nan 8.290 nan 0.000 0.540 251 I N 2.827 123.412 120.570 0.024 0.000 2.312 251 I HA 0.294 4.459 4.170 -0.007 0.000 0.291 251 I C -1.049 175.099 176.117 0.051 0.000 1.031 251 I CA -1.516 59.804 61.300 0.033 0.000 1.293 251 I CB 1.190 39.212 38.000 0.037 0.000 1.403 251 I HN 0.465 nan 8.210 nan 0.000 0.484 252 P HA 0.159 nan 4.420 nan 0.000 0.274 252 P C -1.084 176.283 177.300 0.111 0.000 1.231 252 P CA -0.053 63.084 63.100 0.062 0.000 0.790 252 P CB 0.778 32.495 31.700 0.029 0.000 0.951 253 H N 0.405 119.474 119.070 -0.001 0.000 3.021 253 H HA 0.448 5.000 4.556 -0.007 0.000 0.293 253 H C -0.582 174.745 175.328 -0.001 0.000 1.244 253 H CA -0.415 55.633 56.048 -0.001 0.000 1.596 253 H CB -0.316 29.447 29.762 0.000 0.000 1.720 253 H HN 0.205 nan 8.280 nan 0.000 0.537 254 I N 3.456 123.969 120.570 -0.095 0.000 2.519 254 I HA 0.108 4.274 4.170 -0.007 0.000 0.287 254 I C 0.341 176.398 176.117 -0.100 0.000 1.047 254 I CA -0.441 60.824 61.300 -0.058 0.000 1.381 254 I CB 0.875 38.842 38.000 -0.055 0.000 1.417 254 I HN 0.427 nan 8.210 nan 0.000 0.540 255 K N 5.921 126.310 120.400 -0.018 0.000 2.416 255 K HA 0.212 4.528 4.320 -0.007 0.000 0.283 255 K C -2.144 174.434 176.600 -0.036 0.000 1.037 255 K CA -1.360 54.923 56.287 -0.007 0.000 0.995 255 K CB -0.024 32.487 32.500 0.019 0.000 0.938 255 K HN 0.293 nan 8.250 nan 0.000 0.475 256 P HA -0.059 nan 4.420 nan 0.000 0.264 256 P C 0.054 177.341 177.300 -0.021 0.000 1.183 256 P CA 0.030 63.110 63.100 -0.033 0.000 0.763 256 P CB 0.540 32.228 31.700 -0.020 0.000 0.807 257 G N 1.508 110.293 108.800 -0.025 0.000 2.599 257 G HA2 0.073 4.028 3.960 -0.007 0.000 0.264 257 G HA3 0.073 4.028 3.960 -0.007 0.000 0.264 257 G C -0.340 174.541 174.900 -0.032 0.000 1.200 257 G CA -0.452 44.631 45.100 -0.027 0.000 0.896 257 G HN 0.545 nan 8.290 nan 0.000 0.536 258 D N 0.451 120.828 120.400 -0.038 0.000 2.525 258 D HA 0.007 4.642 4.640 -0.007 0.000 0.235 258 D C -1.104 175.147 176.300 -0.083 0.000 1.137 258 D CA -0.995 52.976 54.000 -0.049 0.000 0.868 258 D CB 1.510 42.283 40.800 -0.045 0.000 1.180 258 D HN -0.063 nan 8.370 nan 0.000 0.465 259 P HA -0.105 nan 4.420 nan 0.000 0.219 259 P C 0.952 178.052 177.300 -0.333 0.000 1.146 259 P CA 1.042 64.054 63.100 -0.147 0.000 0.808 259 P CB 0.160 31.808 31.700 -0.087 0.000 0.779 260 R N -0.869 119.485 120.500 -0.243 0.000 2.293 260 R HA 0.005 4.340 4.340 -0.007 0.000 0.219 260 R C 1.850 178.000 176.300 -0.250 0.000 1.091 260 R CA 0.705 56.650 56.100 -0.259 0.000 1.004 260 R CB -0.676 29.572 30.300 -0.086 0.000 0.865 260 R HN 0.288 nan 8.270 nan 0.000 0.469 261 L N -0.630 120.466 121.223 -0.212 0.000 2.446 261 L HA 0.041 4.377 4.340 -0.007 0.000 0.219 261 L C 0.035 176.867 176.870 -0.064 0.000 1.116 261 L CA 0.064 54.855 54.840 -0.082 0.000 0.844 261 L CB -0.245 41.778 42.059 -0.061 0.000 0.970 261 L HN 0.356 nan 8.230 nan 0.000 0.457 262 H N -0.344 118.640 119.070 -0.144 0.000 2.770 262 H HA -0.131 4.421 4.556 -0.008 0.000 0.309 262 H C -0.202 174.817 175.328 -0.515 0.000 1.206 262 H CA 0.165 55.975 56.048 -0.397 0.000 1.147 262 H CB -1.923 27.618 29.762 -0.369 0.000 1.422 262 H HN 0.362 nan 8.280 nan 0.000 0.420 263 N N 1.583 120.176 118.700 -0.178 0.000 3.124 263 N HA 0.042 4.778 4.740 -0.007 0.000 0.284 263 N C -0.039 175.496 175.510 0.042 0.000 1.209 263 N CA 0.092 53.096 53.050 -0.077 0.000 1.149 263 N CB -0.265 38.203 38.487 -0.033 0.000 1.434 263 N HN 0.526 nan 8.380 nan 0.000 0.529 264 H N 0.566 119.651 119.070 0.026 0.000 3.004 264 H HA 0.111 4.663 4.556 -0.007 0.000 0.267 264 H C 0.541 175.873 175.328 0.006 0.000 1.165 264 H CA -0.040 56.018 56.048 0.017 0.000 1.450 264 H CB 0.777 30.557 29.762 0.030 0.000 1.488 264 H HN 0.333 nan 8.280 nan 0.000 0.478 265 Q N 2.743 122.612 119.800 0.115 0.000 2.139 265 Q HA 0.224 4.560 4.340 -0.007 0.000 0.219 265 Q C 0.675 176.695 176.000 0.034 0.000 0.805 265 Q CA -0.052 55.782 55.803 0.053 0.000 1.024 265 Q CB 1.737 30.489 28.738 0.024 0.000 1.163 265 Q HN 0.953 nan 8.270 nan 0.000 0.485 266 G N 0.000 108.821 108.800 0.035 0.000 5.446 266 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 266 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 266 G CA 0.000 45.108 45.100 0.014 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925