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 1jkv_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFKHTRKLQY NAKPDRSDPI MARRLQESLG GQWGETTGMM SYLSQGWAST DATA SEQUENCE GAEKYKDLLL DTGTEEMAHV EMISTMIGYL LEDAPFGPED LKRDPSLATT DATA SEQUENCE MAGMDPEHSL VHGLNASLNN PNGAAWNAGY VTSSGNLVAD MRFNVVRESE DATA SEQUENCE ARLQVSRLYS MTEDEGVRDM LKFLLARETQ HQLQFMKAQE ELEEKYGIIV DATA SEQUENCE PGDMKEIEHS EFSHVLMNFS DGDGSKAFEG QVAKDGEKFT YQENPEAMGG DATA SEQUENCE IPHIKPGDPR LHNHQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.145 176.300 -0.258 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 F N 1.750 121.752 119.950 0.086 0.000 2.538 2 F HA 0.729 5.254 4.527 -0.002 0.000 0.325 2 F C -0.199 175.649 175.800 0.080 0.000 1.066 2 F CA -0.630 57.425 58.000 0.091 0.000 0.946 2 F CB 1.673 40.735 39.000 0.103 0.000 1.199 2 F HN 0.241 nan 8.300 nan 0.000 0.473 3 K N 0.554 121.116 120.400 0.271 0.000 2.385 3 K HA 0.347 4.665 4.320 -0.002 0.000 0.248 3 K C -1.472 175.272 176.600 0.240 0.000 0.955 3 K CA -0.696 55.712 56.287 0.202 0.000 0.816 3 K CB 2.380 34.953 32.500 0.122 0.000 1.250 3 K HN 0.758 nan 8.250 nan 0.000 0.434 4 H N 0.259 119.382 119.070 0.090 0.000 2.538 4 H HA 0.357 4.912 4.556 -0.002 0.000 0.353 4 H C -1.286 174.073 175.328 0.051 0.000 1.109 4 H CA -0.175 55.914 56.048 0.068 0.000 1.192 4 H CB 2.170 31.962 29.762 0.049 0.000 1.555 4 H HN 0.530 nan 8.280 nan 0.000 0.518 5 T N 3.356 117.592 114.554 -0.530 0.000 2.856 5 T HA 0.244 4.593 4.350 -0.002 0.000 0.283 5 T C 1.097 175.375 174.700 -0.704 0.000 1.008 5 T CA -0.744 61.094 62.100 -0.438 0.000 0.997 5 T CB 0.983 69.737 68.868 -0.190 0.000 0.992 5 T HN 0.651 nan 8.240 nan 0.000 0.454 6 R N 2.199 122.500 120.500 -0.331 0.000 2.189 6 R HA 0.080 4.418 4.340 -0.002 0.000 0.223 6 R C 0.406 176.651 176.300 -0.092 0.000 1.092 6 R CA 0.668 56.681 56.100 -0.146 0.000 0.989 6 R CB -0.138 30.153 30.300 -0.016 0.000 0.876 6 R HN 0.573 nan 8.270 nan 0.000 0.457 7 K N 1.516 121.854 120.400 -0.102 0.000 2.368 7 K HA 0.132 4.451 4.320 -0.002 0.000 0.282 7 K C 0.111 176.686 176.600 -0.042 0.000 1.035 7 K CA -0.107 56.146 56.287 -0.057 0.000 0.973 7 K CB 0.670 33.139 32.500 -0.051 0.000 0.957 7 K HN -0.051 nan 8.250 nan 0.000 0.474 8 L N 2.716 123.931 121.223 -0.013 0.000 2.452 8 L HA -0.021 4.318 4.340 -0.002 0.000 0.267 8 L C 2.065 178.942 176.870 0.012 0.000 1.188 8 L CA 0.065 54.916 54.840 0.019 0.000 0.821 8 L CB 0.399 42.471 42.059 0.022 0.000 1.102 8 L HN 0.751 nan 8.230 nan 0.000 0.470 9 Q N 1.498 121.338 119.800 0.067 0.000 2.096 9 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 9 Q C -0.527 175.452 176.000 -0.035 0.000 0.982 9 Q CA 1.764 57.615 55.803 0.080 0.000 0.850 9 Q CB 0.252 29.127 28.738 0.229 0.000 0.901 9 Q HN 0.586 nan 8.270 nan 0.000 0.422 10 Y N -0.579 119.551 120.300 -0.283 0.000 2.625 10 Y HA 0.284 4.832 4.550 -0.002 0.000 0.338 10 Y C -1.053 174.699 175.900 -0.247 0.000 1.123 10 Y CA -1.456 56.358 58.100 -0.477 0.000 1.046 10 Y CB 1.104 38.803 38.460 -1.269 0.000 1.299 10 Y HN -0.012 nan 8.280 nan 0.000 0.464 11 N N 1.960 120.218 118.700 -0.736 0.000 2.356 11 N HA 0.272 5.011 4.740 -0.002 0.000 0.252 11 N C -0.554 174.913 175.510 -0.071 0.000 1.241 11 N CA 1.132 53.955 53.050 -0.378 0.000 0.861 11 N CB 0.980 39.175 38.487 -0.486 0.000 1.075 11 N HN 0.683 nan 8.380 nan 0.000 0.461 12 A N 1.912 124.725 122.820 -0.011 0.000 2.843 12 A HA 0.137 4.455 4.320 -0.002 0.000 0.248 12 A C 0.125 177.753 177.584 0.074 0.000 0.904 12 A CA -0.475 51.608 52.037 0.075 0.000 1.091 12 A CB 0.158 19.233 19.000 0.125 0.000 1.208 12 A HN 0.546 nan 8.150 nan 0.000 0.476 13 K N 1.884 122.225 120.400 -0.099 0.000 2.323 13 K HA 0.562 4.881 4.320 -0.002 0.000 0.259 13 K C -3.017 173.431 176.600 -0.253 0.000 0.947 13 K CA -2.062 53.992 56.287 -0.388 0.000 0.819 13 K CB 2.404 34.526 32.500 -0.631 0.000 1.109 13 K HN 0.211 nan 8.250 nan 0.000 0.429 14 P HA 0.148 nan 4.420 nan 0.000 0.276 14 P C -0.459 176.753 177.300 -0.146 0.000 1.244 14 P CA -0.230 62.797 63.100 -0.121 0.000 0.801 14 P CB 0.946 32.611 31.700 -0.058 0.000 1.006 15 D N 0.074 120.418 120.400 -0.093 0.000 2.178 15 D HA -0.072 4.567 4.640 -0.002 0.000 0.202 15 D C 1.043 177.303 176.300 -0.068 0.000 0.974 15 D CA 1.463 55.414 54.000 -0.082 0.000 0.841 15 D CB 0.245 41.011 40.800 -0.057 0.000 0.953 15 D HN 0.527 nan 8.370 nan 0.000 0.478 16 R N -1.117 119.352 120.500 -0.051 0.000 2.716 16 R HA 0.456 4.795 4.340 -0.002 0.000 0.271 16 R C -0.622 175.672 176.300 -0.010 0.000 1.028 16 R CA -0.801 55.282 56.100 -0.028 0.000 0.883 16 R CB 0.936 31.224 30.300 -0.020 0.000 1.250 16 R HN -0.066 nan 8.270 nan 0.000 0.465 17 S N 0.248 115.952 115.700 0.008 0.000 2.593 17 S HA 0.269 4.738 4.470 -0.002 0.000 0.269 17 S C -0.248 174.363 174.600 0.020 0.000 1.334 17 S CA -0.144 58.071 58.200 0.025 0.000 1.015 17 S CB 0.767 63.988 63.200 0.036 0.000 0.912 17 S HN 0.700 nan 8.310 nan 0.000 0.541 18 D N 0.784 121.200 120.400 0.026 0.000 2.349 18 D HA 0.242 4.881 4.640 -0.002 0.000 0.224 18 D C -2.456 173.865 176.300 0.035 0.000 1.323 18 D CA -1.223 52.793 54.000 0.026 0.000 0.917 18 D CB 1.341 42.151 40.800 0.018 0.000 1.524 18 D HN 0.279 nan 8.370 nan 0.000 0.505 19 P HA -0.008 nan 4.420 nan 0.000 0.229 19 P C 1.626 178.978 177.300 0.086 0.000 1.160 19 P CA 0.083 63.217 63.100 0.057 0.000 0.777 19 P CB 0.657 32.403 31.700 0.076 0.000 0.814 20 I N -0.738 119.874 120.570 0.070 0.000 2.286 20 I HA -0.104 4.065 4.170 -0.002 0.000 0.245 20 I C 2.414 178.572 176.117 0.068 0.000 1.104 20 I CA 1.245 62.587 61.300 0.070 0.000 1.397 20 I CB -1.410 36.620 38.000 0.050 0.000 1.072 20 I HN -0.005 nan 8.210 nan 0.000 0.417 21 M N 1.358 120.989 119.600 0.052 0.000 2.175 21 M HA -0.063 4.416 4.480 -0.002 0.000 0.264 21 M C 2.274 178.613 176.300 0.064 0.000 1.063 21 M CA 1.804 57.133 55.300 0.049 0.000 1.119 21 M CB -0.523 32.096 32.600 0.031 0.000 1.377 21 M HN 0.184 nan 8.290 nan 0.000 0.415 22 A N 0.031 122.889 122.820 0.063 0.000 1.883 22 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 22 A C 2.330 180.007 177.584 0.154 0.000 1.186 22 A CA 2.161 54.234 52.037 0.060 0.000 0.624 22 A CB -0.845 18.136 19.000 -0.032 0.000 0.822 22 A HN 0.607 nan 8.150 nan 0.000 0.444 23 R N -0.489 120.135 120.500 0.207 0.000 2.081 23 R HA -0.131 4.208 4.340 -0.002 0.000 0.235 23 R C 2.421 178.797 176.300 0.126 0.000 1.131 23 R CA 1.533 57.763 56.100 0.217 0.000 0.960 23 R CB -0.262 30.131 30.300 0.155 0.000 0.856 23 R HN 0.545 nan 8.270 nan 0.000 0.436 24 R N 0.219 120.777 120.500 0.096 0.000 2.091 24 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 24 R C 2.350 178.699 176.300 0.082 0.000 1.136 24 R CA 1.519 57.665 56.100 0.077 0.000 0.959 24 R CB -0.453 29.885 30.300 0.063 0.000 0.856 24 R HN 0.279 nan 8.270 nan 0.000 0.437 25 L N 1.107 122.382 121.223 0.086 0.000 2.362 25 L HA -0.145 4.193 4.340 -0.002 0.000 0.219 25 L C 2.356 179.281 176.870 0.092 0.000 1.134 25 L CA 0.644 55.534 54.840 0.084 0.000 0.807 25 L CB -0.258 41.847 42.059 0.076 0.000 0.927 25 L HN 0.183 nan 8.230 nan 0.000 0.447 26 Q N -0.185 119.679 119.800 0.108 0.000 2.234 26 Q HA -0.265 4.073 4.340 -0.002 0.000 0.206 26 Q C 1.937 177.996 176.000 0.098 0.000 0.980 26 Q CA 1.293 57.159 55.803 0.106 0.000 0.869 26 Q CB -0.043 28.761 28.738 0.109 0.000 0.912 26 Q HN 0.470 nan 8.270 nan 0.000 0.436 27 E N 0.437 120.692 120.200 0.091 0.000 2.077 27 E HA -0.101 4.247 4.350 -0.002 0.000 0.193 27 E C 1.785 178.446 176.600 0.102 0.000 0.989 27 E CA 1.510 57.964 56.400 0.090 0.000 0.800 27 E CB -0.040 29.707 29.700 0.080 0.000 0.746 27 E HN 0.161 nan 8.360 nan 0.000 0.452 28 S N -0.288 115.471 115.700 0.098 0.000 2.453 28 S HA -0.043 4.425 4.470 -0.002 0.000 0.231 28 S C 1.512 176.171 174.600 0.098 0.000 1.005 28 S CA 0.684 58.946 58.200 0.103 0.000 0.949 28 S CB -0.098 63.159 63.200 0.095 0.000 0.774 28 S HN 0.235 nan 8.310 nan 0.000 0.510 29 L N 1.372 122.647 121.223 0.086 0.000 2.185 29 L HA 0.389 4.727 4.340 -0.002 0.000 0.198 29 L C 1.937 178.844 176.870 0.061 0.000 1.079 29 L CA 1.810 56.682 54.840 0.054 0.000 0.780 29 L CB -1.080 41.004 42.059 0.040 0.000 0.955 29 L HN 0.254 nan 8.230 nan 0.000 0.462 30 G N -0.887 107.993 108.800 0.133 0.000 3.159 30 G HA2 0.334 4.293 3.960 -0.002 0.000 0.232 30 G HA3 0.334 4.293 3.960 -0.002 0.000 0.232 30 G C 0.598 175.748 174.900 0.416 0.000 1.116 30 G CA 0.293 45.555 45.100 0.269 0.000 0.767 30 G HN 0.587 nan 8.290 nan 0.000 0.547 31 G N -0.844 108.106 108.800 0.251 0.000 2.528 31 G HA2 0.323 4.282 3.960 -0.002 0.000 0.289 31 G HA3 0.323 4.282 3.960 -0.002 0.000 0.289 31 G C 0.769 175.562 174.900 -0.178 0.000 1.192 31 G CA -0.024 45.128 45.100 0.086 0.000 0.921 31 G HN 0.199 nan 8.290 nan 0.000 0.512 32 Q N -0.544 118.815 119.800 -0.735 0.000 2.082 32 Q HA -0.188 4.151 4.340 -0.002 0.000 0.211 32 Q C 1.258 176.699 176.000 -0.932 0.000 1.002 32 Q CA 2.131 56.980 55.803 -1.591 0.000 0.868 32 Q CB -0.136 27.908 28.738 -1.157 0.000 0.931 32 Q HN 0.718 nan 8.270 nan 0.000 0.414 33 W N 0.074 121.239 121.300 -0.224 0.000 3.102 33 W HA 0.384 5.043 4.660 -0.001 0.000 0.401 33 W C 0.785 177.302 176.519 -0.004 0.000 1.070 33 W CA -0.513 56.779 57.345 -0.089 0.000 1.921 33 W CB 0.326 29.733 29.460 -0.088 0.000 1.118 33 W HN 0.191 nan 8.180 nan 0.000 0.647 34 G N 0.395 109.312 108.800 0.195 0.000 2.508 34 G HA2 0.023 3.981 3.960 -0.002 0.000 0.278 34 G HA3 0.023 3.981 3.960 -0.002 0.000 0.278 34 G C 0.855 175.851 174.900 0.160 0.000 1.389 34 G CA -0.227 44.980 45.100 0.178 0.000 1.050 34 G HN -0.019 nan 8.290 nan 0.000 0.522 35 E N -0.567 119.703 120.200 0.116 0.000 2.150 35 E HA -0.078 4.270 4.350 -0.002 0.000 0.193 35 E C 2.675 179.265 176.600 -0.017 0.000 0.985 35 E CA 1.269 57.722 56.400 0.089 0.000 0.814 35 E CB -0.589 29.188 29.700 0.128 0.000 0.752 35 E HN 0.405 nan 8.360 nan 0.000 0.466 36 T N 0.861 115.355 114.554 -0.098 0.000 2.777 36 T HA -0.086 4.262 4.350 -0.002 0.000 0.266 36 T C 1.954 176.559 174.700 -0.157 0.000 1.040 36 T CA 1.661 63.551 62.100 -0.349 0.000 1.141 36 T CB -0.339 68.018 68.868 -0.851 0.000 0.868 36 T HN 0.170 nan 8.240 nan 0.000 0.444 37 T N 1.263 115.970 114.554 0.255 0.000 2.684 37 T HA -0.075 4.274 4.350 -0.002 0.000 0.267 37 T C 2.256 177.004 174.700 0.081 0.000 1.036 37 T CA 1.418 63.770 62.100 0.420 0.000 1.148 37 T CB -0.867 68.234 68.868 0.388 0.000 0.863 37 T HN 0.522 nan 8.240 nan 0.000 0.436 38 G N 1.172 109.923 108.800 -0.081 0.000 2.421 38 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 38 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 38 G C 1.565 176.055 174.900 -0.683 0.000 1.171 38 G CA 1.017 45.786 45.100 -0.553 0.000 0.775 38 G HN 0.475 nan 8.290 nan 0.000 0.543 39 M N -0.204 119.216 119.600 -0.299 0.000 2.073 39 M HA -0.093 4.385 4.480 -0.002 0.000 0.258 39 M C 2.449 178.628 176.300 -0.202 0.000 1.070 39 M CA 1.798 56.968 55.300 -0.215 0.000 1.103 39 M CB -0.153 32.343 32.600 -0.174 0.000 1.321 39 M HN 0.136 nan 8.290 nan 0.000 0.405 40 M N -0.224 119.291 119.600 -0.141 0.000 2.200 40 M HA -0.072 4.406 4.480 -0.002 0.000 0.265 40 M C 2.260 178.544 176.300 -0.026 0.000 1.066 40 M CA 1.333 56.606 55.300 -0.045 0.000 1.127 40 M CB -1.398 31.254 32.600 0.086 0.000 1.379 40 M HN 0.319 nan 8.290 nan 0.000 0.420 41 S N 0.064 115.738 115.700 -0.043 0.000 2.355 41 S HA -0.119 4.349 4.470 -0.002 0.000 0.222 41 S C 1.845 176.480 174.600 0.059 0.000 1.031 41 S CA 1.136 59.342 58.200 0.010 0.000 0.993 41 S CB -0.353 62.926 63.200 0.131 0.000 0.859 41 S HN 0.367 nan 8.310 nan 0.000 0.453 42 Y N 1.633 121.931 120.300 -0.004 0.000 2.263 42 Y HA 0.153 4.702 4.550 -0.002 0.000 0.292 42 Y C 2.119 177.914 175.900 -0.176 0.000 1.130 42 Y CA -0.324 57.744 58.100 -0.052 0.000 1.179 42 Y CB -1.196 37.267 38.460 0.005 0.000 0.998 42 Y HN 0.157 nan 8.280 nan 0.000 0.532 43 L N -0.959 120.155 121.223 -0.182 0.000 2.046 43 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 43 L C 2.424 178.873 176.870 -0.701 0.000 1.077 43 L CA 1.519 55.961 54.840 -0.664 0.000 0.747 43 L CB -0.732 40.785 42.059 -0.902 0.000 0.896 43 L HN 0.106 nan 8.230 nan 0.000 0.432 44 S N -0.521 115.034 115.700 -0.242 0.000 2.356 44 S HA -0.247 4.222 4.470 -0.002 0.000 0.223 44 S C 1.940 176.578 174.600 0.063 0.000 1.032 44 S CA 1.364 59.592 58.200 0.048 0.000 1.005 44 S CB -0.255 62.998 63.200 0.089 0.000 0.867 44 S HN 0.447 nan 8.310 nan 0.000 0.449 45 Q N 0.311 120.123 119.800 0.019 0.000 2.084 45 Q HA -0.058 4.280 4.340 -0.002 0.000 0.202 45 Q C 2.510 178.538 176.000 0.047 0.000 0.978 45 Q CA 1.308 57.134 55.803 0.039 0.000 0.844 45 Q CB -0.518 28.245 28.738 0.042 0.000 0.898 45 Q HN 0.629 nan 8.270 nan 0.000 0.426 46 G N 0.176 108.968 108.800 -0.013 0.000 2.404 46 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.215 46 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.215 46 G C 0.773 175.732 174.900 0.097 0.000 1.174 46 G CA 0.453 45.550 45.100 -0.005 0.000 0.780 46 G HN 0.299 nan 8.290 nan 0.000 0.537 47 W N 1.061 122.410 121.300 0.082 0.000 2.363 47 W HA 0.119 4.777 4.660 -0.003 0.000 0.296 47 W C 2.793 179.342 176.519 0.048 0.000 1.212 47 W CA 0.825 58.209 57.345 0.063 0.000 1.260 47 W CB -0.919 28.583 29.460 0.069 0.000 1.131 47 W HN 0.319 nan 8.180 nan 0.000 0.530 48 A N -0.379 122.598 122.820 0.261 0.000 2.206 48 A HA 0.018 4.337 4.320 -0.002 0.000 0.211 48 A C 1.332 178.983 177.584 0.111 0.000 1.158 48 A CA 0.587 52.718 52.037 0.157 0.000 0.761 48 A CB -0.510 18.559 19.000 0.117 0.000 0.801 48 A HN -0.007 nan 8.150 nan 0.000 0.473 49 S N 0.235 116.005 115.700 0.116 0.000 2.523 49 S HA 0.311 4.779 4.470 -0.002 0.000 0.275 49 S C 1.137 175.793 174.600 0.093 0.000 1.281 49 S CA 0.300 58.558 58.200 0.096 0.000 1.050 49 S CB 0.578 63.841 63.200 0.105 0.000 0.937 49 S HN 0.571 nan 8.310 nan 0.000 0.492 50 T N 1.838 116.438 114.554 0.077 0.000 3.134 50 T HA 0.420 4.769 4.350 -0.002 0.000 0.260 50 T C 0.818 175.562 174.700 0.074 0.000 1.027 50 T CA -0.029 62.112 62.100 0.069 0.000 0.913 50 T CB 0.119 69.020 68.868 0.055 0.000 1.046 50 T HN 0.570 nan 8.240 nan 0.000 0.553 51 G N 1.200 110.056 108.800 0.093 0.000 2.782 51 G HA2 0.635 4.593 3.960 -0.002 0.000 0.201 51 G HA3 0.635 4.593 3.960 -0.002 0.000 0.201 51 G C 0.038 175.001 174.900 0.105 0.000 1.374 51 G CA -0.628 44.541 45.100 0.116 0.000 1.039 51 G HN 0.603 nan 8.290 nan 0.000 0.576 52 A N -0.400 122.497 122.820 0.129 0.000 2.567 52 A HA 0.260 4.579 4.320 -0.002 0.000 0.240 52 A C 1.386 178.952 177.584 -0.029 0.000 1.053 52 A CA 0.176 52.227 52.037 0.025 0.000 0.755 52 A CB 0.139 19.117 19.000 -0.038 0.000 0.978 52 A HN 0.564 nan 8.150 nan 0.000 0.507 53 E N 1.992 122.160 120.200 -0.053 0.000 2.204 53 E HA -0.190 4.158 4.350 -0.002 0.000 0.195 53 E C 1.761 178.297 176.600 -0.106 0.000 0.990 53 E CA 1.313 57.685 56.400 -0.047 0.000 0.821 53 E CB -0.082 29.597 29.700 -0.034 0.000 0.750 53 E HN 0.846 nan 8.360 nan 0.000 0.477 54 K N 0.074 120.323 120.400 -0.250 0.000 2.044 54 K HA -0.200 4.119 4.320 -0.002 0.000 0.210 54 K C 1.852 178.301 176.600 -0.252 0.000 1.049 54 K CA 1.532 57.612 56.287 -0.344 0.000 0.927 54 K CB -0.081 32.050 32.500 -0.615 0.000 0.713 54 K HN 0.085 nan 8.250 nan 0.000 0.443 55 Y N 0.474 120.802 120.300 0.046 0.000 2.269 55 Y HA 0.041 4.589 4.550 -0.002 0.000 0.294 55 Y C 2.282 178.211 175.900 0.050 0.000 1.120 55 Y CA 0.736 58.869 58.100 0.056 0.000 1.159 55 Y CB -0.554 37.946 38.460 0.067 0.000 1.024 55 Y HN 0.030 nan 8.280 nan 0.000 0.532 56 K N 0.681 121.171 120.400 0.151 0.000 2.009 56 K HA -0.255 4.063 4.320 -0.002 0.000 0.210 56 K C 1.757 178.400 176.600 0.072 0.000 1.049 56 K CA 2.170 58.521 56.287 0.106 0.000 0.929 56 K CB -0.345 32.208 32.500 0.089 0.000 0.714 56 K HN 0.245 nan 8.250 nan 0.000 0.440 57 D N 0.231 120.658 120.400 0.045 0.000 2.117 57 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 57 D C 1.972 178.292 176.300 0.033 0.000 0.987 57 D CA 0.848 54.865 54.000 0.028 0.000 0.829 57 D CB -0.042 40.762 40.800 0.006 0.000 0.961 57 D HN 0.198 nan 8.370 nan 0.000 0.460 58 L N 0.129 121.383 121.223 0.052 0.000 2.042 58 L HA -0.126 4.213 4.340 -0.002 0.000 0.210 58 L C 2.161 179.066 176.870 0.059 0.000 1.076 58 L CA 1.536 56.407 54.840 0.050 0.000 0.749 58 L CB -0.476 41.648 42.059 0.107 0.000 0.893 58 L HN 0.188 nan 8.230 nan 0.000 0.432 59 L N -1.431 119.850 121.223 0.098 0.000 2.046 59 L HA -0.239 4.099 4.340 -0.002 0.000 0.208 59 L C 2.453 179.352 176.870 0.050 0.000 1.077 59 L CA 1.328 56.220 54.840 0.087 0.000 0.747 59 L CB -0.543 41.561 42.059 0.076 0.000 0.896 59 L HN 0.297 nan 8.230 nan 0.000 0.432 60 L N -0.863 120.368 121.223 0.013 0.000 2.109 60 L HA -0.168 4.170 4.340 -0.002 0.000 0.207 60 L C 2.229 179.115 176.870 0.027 0.000 1.086 60 L CA 0.756 55.587 54.840 -0.014 0.000 0.760 60 L CB -0.607 41.443 42.059 -0.014 0.000 0.910 60 L HN 0.246 nan 8.230 nan 0.000 0.437 61 D N -0.209 120.206 120.400 0.024 0.000 2.104 61 D HA -0.161 4.478 4.640 -0.002 0.000 0.194 61 D C 2.161 178.473 176.300 0.021 0.000 0.994 61 D CA 1.905 55.919 54.000 0.024 0.000 0.830 61 D CB -0.192 40.611 40.800 0.004 0.000 0.959 61 D HN 0.253 nan 8.370 nan 0.000 0.452 62 T N -0.335 114.215 114.554 -0.007 0.000 2.896 62 T HA -0.005 4.344 4.350 -0.002 0.000 0.263 62 T C 1.997 176.766 174.700 0.114 0.000 1.050 62 T CA 1.198 63.265 62.100 -0.056 0.000 1.140 62 T CB -0.538 68.184 68.868 -0.243 0.000 0.877 62 T HN 0.226 nan 8.240 nan 0.000 0.457 63 G N 1.421 110.333 108.800 0.187 0.000 2.440 63 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 63 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 63 G C 1.688 176.625 174.900 0.060 0.000 1.154 63 G CA 1.453 46.635 45.100 0.137 0.000 0.767 63 G HN 0.447 nan 8.290 nan 0.000 0.552 64 T N 0.195 114.810 114.554 0.101 0.000 2.777 64 T HA -0.059 4.289 4.350 -0.002 0.000 0.266 64 T C 2.094 176.834 174.700 0.067 0.000 1.040 64 T CA 1.405 63.594 62.100 0.149 0.000 1.141 64 T CB -0.133 68.868 68.868 0.222 0.000 0.868 64 T HN 0.536 nan 8.240 nan 0.000 0.444 65 E N 0.783 120.999 120.200 0.027 0.000 2.085 65 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 65 E C 2.058 178.507 176.600 -0.251 0.000 0.994 65 E CA 1.045 57.412 56.400 -0.055 0.000 0.801 65 E CB 0.062 29.755 29.700 -0.013 0.000 0.743 65 E HN 0.339 nan 8.360 nan 0.000 0.453 66 E N 0.107 120.207 120.200 -0.167 0.000 2.204 66 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 66 E C 2.047 178.594 176.600 -0.089 0.000 0.990 66 E CA 0.993 57.290 56.400 -0.171 0.000 0.821 66 E CB -0.237 29.442 29.700 -0.036 0.000 0.750 66 E HN 0.504 nan 8.360 nan 0.000 0.477 67 M N 0.274 119.837 119.600 -0.062 0.000 2.159 67 M HA -0.123 4.356 4.480 -0.002 0.000 0.263 67 M C 2.390 178.706 176.300 0.027 0.000 1.063 67 M CA 1.565 56.840 55.300 -0.040 0.000 1.110 67 M CB -0.342 32.227 32.600 -0.051 0.000 1.374 67 M HN 0.057 nan 8.290 nan 0.000 0.411 68 A N -0.259 122.589 122.820 0.047 0.000 1.933 68 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 68 A C 1.699 179.439 177.584 0.260 0.000 1.175 68 A CA 1.566 53.690 52.037 0.145 0.000 0.628 68 A CB -1.215 17.889 19.000 0.172 0.000 0.814 68 A HN 0.600 nan 8.150 nan 0.000 0.444 69 H N -1.323 117.832 119.070 0.141 0.000 2.389 69 H HA -0.052 4.502 4.556 -0.002 0.000 0.299 69 H C 2.120 177.502 175.328 0.090 0.000 1.081 69 H CA 0.785 56.919 56.048 0.144 0.000 1.345 69 H CB 0.014 29.873 29.762 0.162 0.000 1.393 69 H HN 0.297 nan 8.280 nan 0.000 0.520 70 V N 1.263 121.273 119.914 0.159 0.000 2.282 70 V HA -0.301 3.817 4.120 -0.002 0.000 0.249 70 V C 2.393 178.522 176.094 0.059 0.000 1.057 70 V CA 2.233 64.569 62.300 0.060 0.000 1.032 70 V CB -0.467 31.339 31.823 -0.028 0.000 0.645 70 V HN 0.504 nan 8.190 nan 0.000 0.447 71 E N -0.449 119.797 120.200 0.076 0.000 2.077 71 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 71 E C 2.249 178.902 176.600 0.089 0.000 0.989 71 E CA 1.721 58.165 56.400 0.073 0.000 0.800 71 E CB -0.162 29.603 29.700 0.109 0.000 0.746 71 E HN 0.568 nan 8.360 nan 0.000 0.452 72 M N 0.272 119.951 119.600 0.132 0.000 2.086 72 M HA -0.174 4.304 4.480 -0.002 0.000 0.261 72 M C 2.177 178.542 176.300 0.109 0.000 1.067 72 M CA 1.085 56.464 55.300 0.130 0.000 1.116 72 M CB -0.143 32.556 32.600 0.165 0.000 1.348 72 M HN 0.218 nan 8.290 nan 0.000 0.407 73 I N -0.556 120.076 120.570 0.104 0.000 2.226 73 I HA -0.231 3.937 4.170 -0.002 0.000 0.245 73 I C 2.664 178.814 176.117 0.055 0.000 1.100 73 I CA 1.399 62.749 61.300 0.084 0.000 1.374 73 I CB -1.675 36.375 38.000 0.083 0.000 1.057 73 I HN 0.321 nan 8.210 nan 0.000 0.413 74 S N 0.511 116.232 115.700 0.034 0.000 2.365 74 S HA -0.215 4.253 4.470 -0.002 0.000 0.225 74 S C 2.135 176.728 174.600 -0.013 0.000 1.039 74 S CA 2.485 60.684 58.200 -0.002 0.000 1.033 74 S CB -0.309 62.879 63.200 -0.020 0.000 0.887 74 S HN 0.490 nan 8.310 nan 0.000 0.447 75 T N 2.026 116.584 114.554 0.007 0.000 2.708 75 T HA -0.123 4.225 4.350 -0.002 0.000 0.266 75 T C 1.789 176.526 174.700 0.062 0.000 1.037 75 T CA 1.806 63.895 62.100 -0.018 0.000 1.146 75 T CB -0.437 68.452 68.868 0.035 0.000 0.865 75 T HN 0.460 nan 8.240 nan 0.000 0.435 76 M N 1.059 120.742 119.600 0.138 0.000 2.080 76 M HA -0.011 4.468 4.480 -0.002 0.000 0.260 76 M C 1.909 178.278 176.300 0.116 0.000 1.068 76 M CA 1.509 56.915 55.300 0.178 0.000 1.109 76 M CB -0.731 31.943 32.600 0.123 0.000 1.342 76 M HN 0.242 nan 8.290 nan 0.000 0.405 77 I N -0.492 120.106 120.570 0.047 0.000 2.226 77 I HA -0.221 3.947 4.170 -0.002 0.000 0.245 77 I C 2.399 178.484 176.117 -0.053 0.000 1.100 77 I CA 1.412 62.706 61.300 -0.009 0.000 1.374 77 I CB -1.212 36.771 38.000 -0.027 0.000 1.057 77 I HN 0.519 nan 8.210 nan 0.000 0.413 78 G N -0.119 108.639 108.800 -0.070 0.000 2.418 78 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.217 78 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.217 78 G C 1.478 176.343 174.900 -0.058 0.000 1.158 78 G CA 0.659 45.691 45.100 -0.113 0.000 0.771 78 G HN 0.247 nan 8.290 nan 0.000 0.545 79 Y N 0.569 120.850 120.300 -0.031 0.000 2.181 79 Y HA 0.019 4.568 4.550 -0.002 0.000 0.288 79 Y C 2.791 178.677 175.900 -0.024 0.000 1.146 79 Y CA 0.812 58.899 58.100 -0.022 0.000 1.164 79 Y CB -0.437 38.014 38.460 -0.015 0.000 0.982 79 Y HN 0.073 nan 8.280 nan 0.000 0.515 80 L N -0.791 120.513 121.223 0.136 0.000 2.275 80 L HA -0.197 4.141 4.340 -0.002 0.000 0.215 80 L C 1.763 178.649 176.870 0.026 0.000 1.119 80 L CA 0.885 55.762 54.840 0.062 0.000 0.790 80 L CB -0.427 41.656 42.059 0.040 0.000 0.919 80 L HN 0.247 nan 8.230 nan 0.000 0.443 81 L N -0.789 120.428 121.223 -0.010 0.000 2.599 81 L HA 0.021 4.360 4.340 -0.002 0.000 0.230 81 L C 0.701 177.583 176.870 0.020 0.000 1.141 81 L CA -0.101 54.720 54.840 -0.031 0.000 0.877 81 L CB -0.248 41.734 42.059 -0.128 0.000 1.009 81 L HN 0.188 nan 8.230 nan 0.000 0.447 82 E N 1.120 121.347 120.200 0.045 0.000 2.465 82 E HA -0.096 4.253 4.350 -0.002 0.000 0.260 82 E C -0.075 176.565 176.600 0.067 0.000 0.980 82 E CA 0.096 56.532 56.400 0.061 0.000 0.927 82 E CB 0.295 30.047 29.700 0.086 0.000 0.934 82 E HN 0.152 nan 8.360 nan 0.000 0.459 83 D N -0.175 120.274 120.400 0.081 0.000 3.059 83 D HA -0.208 4.431 4.640 -0.002 0.000 0.220 83 D C -0.230 176.126 176.300 0.093 0.000 1.169 83 D CA 1.137 55.187 54.000 0.083 0.000 0.902 83 D CB -1.435 39.397 40.800 0.053 0.000 1.116 83 D HN 0.526 nan 8.370 nan 0.000 0.417 84 A N 0.879 123.772 122.820 0.122 0.000 2.462 84 A HA 0.435 4.753 4.320 -0.002 0.000 0.243 84 A C -1.703 175.988 177.584 0.178 0.000 1.076 84 A CA -0.613 51.503 52.037 0.132 0.000 0.773 84 A CB 0.283 19.362 19.000 0.131 0.000 1.010 84 A HN -0.008 nan 8.150 nan 0.000 0.493 85 P HA 0.305 nan 4.420 nan 0.000 0.275 85 P C -0.473 176.903 177.300 0.126 0.000 1.227 85 P CA 0.154 63.265 63.100 0.017 0.000 0.781 85 P CB 0.494 32.191 31.700 -0.004 0.000 0.906 86 F N -0.150 119.815 119.950 0.025 0.000 3.031 86 F HA 0.606 5.131 4.527 -0.002 0.000 0.365 86 F C 0.164 175.976 175.800 0.020 0.000 1.128 86 F CA -0.315 57.701 58.000 0.027 0.000 1.068 86 F CB 0.205 39.224 39.000 0.032 0.000 1.280 86 F HN 0.463 nan 8.300 nan 0.000 0.529 87 G N 0.110 108.751 108.800 -0.264 0.000 2.645 87 G HA2 0.456 4.414 3.960 -0.002 0.000 0.292 87 G HA3 0.456 4.414 3.960 -0.002 0.000 0.292 87 G C -2.546 172.270 174.900 -0.140 0.000 1.415 87 G CA -1.188 43.836 45.100 -0.126 0.000 0.785 87 G HN -0.316 nan 8.290 nan 0.000 0.483 88 P HA -0.112 nan 4.420 nan 0.000 0.217 88 P C 1.511 178.761 177.300 -0.083 0.000 1.151 88 P CA 1.301 64.365 63.100 -0.061 0.000 0.849 88 P CB 0.301 31.981 31.700 -0.033 0.000 0.787 89 E N -0.501 119.631 120.200 -0.113 0.000 2.204 89 E HA -0.156 4.192 4.350 -0.002 0.000 0.194 89 E C 1.483 178.009 176.600 -0.123 0.000 0.989 89 E CA 0.967 57.303 56.400 -0.106 0.000 0.824 89 E CB -0.665 28.971 29.700 -0.107 0.000 0.756 89 E HN 0.457 nan 8.360 nan 0.000 0.477 90 D N 0.885 121.178 120.400 -0.179 0.000 2.123 90 D HA -0.072 4.566 4.640 -0.002 0.000 0.200 90 D C 2.228 178.474 176.300 -0.090 0.000 0.976 90 D CA 0.571 54.479 54.000 -0.153 0.000 0.831 90 D CB -0.078 40.593 40.800 -0.215 0.000 0.974 90 D HN 0.192 nan 8.370 nan 0.000 0.469 91 L N 0.800 121.976 121.223 -0.079 0.000 2.201 91 L HA -0.114 4.224 4.340 -0.002 0.000 0.212 91 L C 2.544 179.391 176.870 -0.039 0.000 1.105 91 L CA 0.818 55.629 54.840 -0.048 0.000 0.775 91 L CB -0.280 41.756 42.059 -0.037 0.000 0.913 91 L HN -0.033 nan 8.230 nan 0.000 0.440 92 K N 0.412 120.786 120.400 -0.044 0.000 2.057 92 K HA -0.202 4.117 4.320 -0.002 0.000 0.206 92 K C 2.446 179.029 176.600 -0.029 0.000 1.050 92 K CA 0.929 57.197 56.287 -0.033 0.000 0.935 92 K CB -0.025 32.455 32.500 -0.033 0.000 0.715 92 K HN 0.033 nan 8.250 nan 0.000 0.439 93 R N 0.928 121.407 120.500 -0.035 0.000 2.148 93 R HA -0.105 4.234 4.340 -0.002 0.000 0.227 93 R C -0.578 175.709 176.300 -0.023 0.000 1.103 93 R CA 1.479 57.562 56.100 -0.028 0.000 0.983 93 R CB -0.306 29.974 30.300 -0.033 0.000 0.874 93 R HN 0.189 nan 8.270 nan 0.000 0.451 94 D N -0.874 119.510 120.400 -0.025 0.000 2.362 94 D HA 0.225 4.864 4.640 -0.002 0.000 0.232 94 D C -2.333 173.956 176.300 -0.018 0.000 1.329 94 D CA -1.660 52.329 54.000 -0.019 0.000 0.944 94 D CB 1.580 42.370 40.800 -0.016 0.000 1.471 94 D HN -0.131 nan 8.370 nan 0.000 0.533 95 P HA -0.103 nan 4.420 nan 0.000 0.221 95 P C 1.290 178.585 177.300 -0.007 0.000 1.145 95 P CA 0.866 63.959 63.100 -0.012 0.000 0.795 95 P CB 0.185 31.880 31.700 -0.010 0.000 0.775 96 S N -1.201 114.495 115.700 -0.006 0.000 2.547 96 S HA -0.035 4.433 4.470 -0.002 0.000 0.235 96 S C 1.593 176.194 174.600 0.000 0.000 0.980 96 S CA 0.553 58.752 58.200 -0.002 0.000 0.941 96 S CB -1.411 61.788 63.200 -0.001 0.000 0.763 96 S HN 0.131 nan 8.310 nan 0.000 0.532 97 L N 0.597 121.818 121.223 -0.003 0.000 2.552 97 L HA 0.186 4.525 4.340 -0.002 0.000 0.227 97 L C 2.819 179.693 176.870 0.006 0.000 1.146 97 L CA 0.507 55.347 54.840 0.001 0.000 0.858 97 L CB -0.639 41.416 42.059 -0.007 0.000 0.969 97 L HN 0.452 nan 8.230 nan 0.000 0.451 98 A N 0.119 122.941 122.820 0.004 0.000 1.902 98 A HA -0.200 4.118 4.320 -0.002 0.000 0.217 98 A C 2.383 179.976 177.584 0.015 0.000 1.181 98 A CA 2.379 54.421 52.037 0.008 0.000 0.623 98 A CB -0.737 18.266 19.000 0.005 0.000 0.818 98 A HN 0.341 nan 8.150 nan 0.000 0.443 99 T N -0.260 114.302 114.554 0.014 0.000 2.746 99 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 99 T C 2.013 176.728 174.700 0.024 0.000 1.039 99 T CA 1.866 63.977 62.100 0.018 0.000 1.142 99 T CB -0.547 68.330 68.868 0.014 0.000 0.866 99 T HN 0.568 nan 8.240 nan 0.000 0.444 100 T N 2.441 117.010 114.554 0.026 0.000 2.684 100 T HA -0.069 4.279 4.350 -0.002 0.000 0.267 100 T C 2.061 176.789 174.700 0.047 0.000 1.036 100 T CA 1.264 63.385 62.100 0.035 0.000 1.148 100 T CB -0.392 68.496 68.868 0.033 0.000 0.863 100 T HN 0.329 nan 8.240 nan 0.000 0.436 101 M N 0.869 120.495 119.600 0.044 0.000 2.108 101 M HA -0.090 4.389 4.480 -0.002 0.000 0.261 101 M C 2.823 179.153 176.300 0.051 0.000 1.066 101 M CA 1.598 56.931 55.300 0.055 0.000 1.107 101 M CB -0.532 32.096 32.600 0.045 0.000 1.356 101 M HN 0.319 nan 8.290 nan 0.000 0.406 102 A N 0.285 123.128 122.820 0.038 0.000 1.978 102 A HA -0.074 4.245 4.320 -0.002 0.000 0.220 102 A C 2.254 179.860 177.584 0.037 0.000 1.170 102 A CA 1.931 53.988 52.037 0.034 0.000 0.636 102 A CB -1.249 17.767 19.000 0.026 0.000 0.810 102 A HN 0.584 nan 8.150 nan 0.000 0.448 103 G N -1.678 107.147 108.800 0.041 0.000 2.880 103 G HA2 0.311 4.270 3.960 -0.002 0.000 0.209 103 G HA3 0.311 4.270 3.960 -0.002 0.000 0.209 103 G C 0.668 175.602 174.900 0.056 0.000 1.157 103 G CA -0.228 44.898 45.100 0.043 0.000 0.779 103 G HN 0.442 nan 8.290 nan 0.000 0.539 104 M N 0.830 120.472 119.600 0.070 0.000 2.228 104 M HA 0.172 4.651 4.480 -0.002 0.000 0.326 104 M C -0.194 176.146 176.300 0.067 0.000 1.122 104 M CA -0.498 54.861 55.300 0.098 0.000 1.161 104 M CB 0.849 33.525 32.600 0.126 0.000 1.437 104 M HN -0.099 nan 8.290 nan 0.000 0.465 105 D N 2.441 122.872 120.400 0.052 0.000 2.338 105 D HA 0.128 4.767 4.640 -0.002 0.000 0.255 105 D C -1.843 174.455 176.300 -0.003 0.000 1.237 105 D CA -1.765 52.200 54.000 -0.059 0.000 0.883 105 D CB 1.071 41.676 40.800 -0.325 0.000 1.087 105 D HN 0.204 nan 8.370 nan 0.000 0.485 106 P HA -0.125 nan 4.420 nan 0.000 0.218 106 P C 0.676 177.993 177.300 0.028 0.000 1.146 106 P CA 1.048 64.169 63.100 0.035 0.000 0.813 106 P CB 0.286 31.999 31.700 0.022 0.000 0.778 107 E N -2.038 118.162 120.200 0.001 0.000 2.358 107 E HA -0.145 4.204 4.350 -0.002 0.000 0.195 107 E C 1.730 178.405 176.600 0.126 0.000 1.010 107 E CA 0.335 56.742 56.400 0.013 0.000 0.856 107 E CB -0.463 29.242 29.700 0.008 0.000 0.795 107 E HN 0.532 nan 8.360 nan 0.000 0.504 108 H N 0.337 119.473 119.070 0.111 0.000 2.319 108 H HA -0.136 4.419 4.556 -0.002 0.000 0.299 108 H C 2.661 178.017 175.328 0.046 0.000 1.092 108 H CA 1.678 57.797 56.048 0.118 0.000 1.302 108 H CB 0.232 30.038 29.762 0.074 0.000 1.373 108 H HN 0.147 nan 8.280 nan 0.000 0.497 109 S N 0.385 116.152 115.700 0.113 0.000 2.336 109 S HA -0.116 4.353 4.470 -0.002 0.000 0.216 109 S C 2.140 176.664 174.600 -0.128 0.000 1.032 109 S CA 0.873 59.019 58.200 -0.091 0.000 0.973 109 S CB -0.571 62.540 63.200 -0.150 0.000 0.888 109 S HN 0.248 nan 8.310 nan 0.000 0.455 110 L N 1.691 122.869 121.223 -0.074 0.000 2.056 110 L HA 0.116 4.455 4.340 -0.002 0.000 0.207 110 L C 2.357 179.151 176.870 -0.128 0.000 1.078 110 L CA 1.564 56.350 54.840 -0.090 0.000 0.749 110 L CB -0.563 41.468 42.059 -0.047 0.000 0.901 110 L HN 0.285 nan 8.230 nan 0.000 0.433 111 V N -1.246 118.560 119.914 -0.181 0.000 2.575 111 V HA -0.086 4.032 4.120 -0.002 0.000 0.242 111 V C 2.020 177.855 176.094 -0.433 0.000 1.045 111 V CA 1.242 63.324 62.300 -0.363 0.000 1.065 111 V CB -0.619 30.868 31.823 -0.562 0.000 0.717 111 V HN 0.498 nan 8.190 nan 0.000 0.467 112 H N -0.126 118.940 119.070 -0.008 0.000 2.652 112 H HA 0.317 4.872 4.556 -0.003 0.000 0.274 112 H C 1.793 177.098 175.328 -0.037 0.000 1.021 112 H CA 0.745 56.791 56.048 -0.005 0.000 1.187 112 H CB 0.538 30.326 29.762 0.043 0.000 1.505 112 H HN 0.485 nan 8.280 nan 0.000 0.530 113 G N 1.845 110.640 108.800 -0.008 0.000 2.246 113 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.273 113 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.273 113 G C 0.456 175.317 174.900 -0.066 0.000 1.055 113 G CA 0.283 45.338 45.100 -0.075 0.000 0.851 113 G HN 0.521 nan 8.290 nan 0.000 0.500 114 L N -2.166 119.031 121.223 -0.044 0.000 3.533 114 L HA -0.192 4.147 4.340 -0.002 0.000 0.477 114 L C 0.205 177.042 176.870 -0.055 0.000 1.306 114 L CA 0.871 55.685 54.840 -0.042 0.000 0.850 114 L CB -1.567 40.464 42.059 -0.048 0.000 1.654 114 L HN 0.627 nan 8.230 nan 0.000 0.863 115 N N -0.391 118.300 118.700 -0.014 0.000 2.405 115 N HA 0.729 5.468 4.740 -0.002 0.000 0.285 115 N C -0.020 175.446 175.510 -0.073 0.000 1.262 115 N CA -0.007 53.012 53.050 -0.053 0.000 0.773 115 N CB 1.647 40.126 38.487 -0.014 0.000 1.490 115 N HN 0.209 nan 8.380 nan 0.000 0.486 116 A N 0.544 123.293 122.820 -0.117 0.000 2.466 116 A HA 0.353 4.672 4.320 -0.002 0.000 0.238 116 A C 0.741 178.171 177.584 -0.258 0.000 1.074 116 A CA 0.035 52.015 52.037 -0.096 0.000 0.774 116 A CB -0.103 18.853 19.000 -0.074 0.000 1.015 116 A HN 0.659 nan 8.150 nan 0.000 0.498 117 S N 0.368 115.934 115.700 -0.223 0.000 2.758 117 S HA 0.562 5.030 4.470 -0.002 0.000 0.292 117 S C -0.032 174.487 174.600 -0.135 0.000 1.131 117 S CA -0.501 57.453 58.200 -0.410 0.000 0.997 117 S CB 1.021 64.068 63.200 -0.255 0.000 1.111 117 S HN 1.028 nan 8.310 nan 0.000 0.552 118 L N 1.646 122.828 121.223 -0.069 0.000 2.984 118 L HA 0.512 4.851 4.340 -0.002 0.000 0.246 118 L C -0.731 176.205 176.870 0.109 0.000 1.268 118 L CA -0.148 54.701 54.840 0.015 0.000 1.054 118 L CB -1.192 40.869 42.059 0.003 0.000 1.393 118 L HN 0.539 nan 8.230 nan 0.000 0.532 119 N N -0.403 118.348 118.700 0.085 0.000 2.483 119 N HA 0.310 5.049 4.740 -0.002 0.000 0.285 119 N C -0.222 175.356 175.510 0.114 0.000 1.210 119 N CA -0.553 52.565 53.050 0.113 0.000 0.931 119 N CB 0.775 39.305 38.487 0.071 0.000 1.220 119 N HN 0.201 nan 8.380 nan 0.000 0.542 120 N N -0.255 118.516 118.700 0.118 0.000 2.366 120 N HA 0.285 5.024 4.740 -0.002 0.000 0.277 120 N C -2.182 173.362 175.510 0.057 0.000 1.275 120 N CA -1.192 51.917 53.050 0.098 0.000 0.964 120 N CB -0.585 37.963 38.487 0.101 0.000 1.167 120 N HN 0.132 nan 8.380 nan 0.000 0.568 121 P HA -0.016 nan 4.420 nan 0.000 0.222 121 P C 0.089 177.397 177.300 0.012 0.000 1.147 121 P CA 1.155 64.275 63.100 0.033 0.000 0.790 121 P CB 0.080 31.808 31.700 0.046 0.000 0.780 122 N N -1.482 117.231 118.700 0.022 0.000 2.270 122 N HA 0.108 4.847 4.740 -0.002 0.000 0.198 122 N C 1.256 176.772 175.510 0.009 0.000 1.117 122 N CA 0.882 53.941 53.050 0.014 0.000 0.845 122 N CB 0.017 38.517 38.487 0.022 0.000 0.980 122 N HN 0.098 nan 8.380 nan 0.000 0.486 123 G N 0.128 108.933 108.800 0.008 0.000 2.159 123 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.256 123 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.256 123 G C 0.230 175.149 174.900 0.033 0.000 0.977 123 G CA 0.202 45.309 45.100 0.012 0.000 0.652 123 G HN 0.578 nan 8.290 nan 0.000 0.531 124 A N 0.290 123.137 122.820 0.044 0.000 2.362 124 A HA 0.837 5.155 4.320 -0.002 0.000 0.276 124 A C 0.969 178.598 177.584 0.075 0.000 1.153 124 A CA 0.903 52.968 52.037 0.047 0.000 0.813 124 A CB 0.464 19.494 19.000 0.050 0.000 1.081 124 A HN 2.094 nan 8.150 nan 0.000 0.507 125 A N 2.592 125.443 122.820 0.051 0.000 2.511 125 A HA 0.319 4.637 4.320 -0.002 0.000 0.242 125 A C 0.102 177.745 177.584 0.099 0.000 1.069 125 A CA -0.211 51.874 52.037 0.081 0.000 0.763 125 A CB -0.186 18.839 19.000 0.040 0.000 1.001 125 A HN 1.088 nan 8.150 nan 0.000 0.498 126 W N 3.176 124.494 121.300 0.030 0.000 2.231 126 W HA 0.323 4.982 4.660 -0.002 0.000 0.341 126 W C 0.327 176.756 176.519 -0.150 0.000 1.298 126 W CA 1.353 58.725 57.345 0.045 0.000 1.266 126 W CB 0.331 29.841 29.460 0.083 0.000 1.172 126 W HN 0.903 nan 8.180 nan 0.000 0.568 127 N N 3.004 120.981 118.700 -1.205 0.000 2.416 127 N HA 0.562 5.301 4.740 -0.002 0.000 0.276 127 N C -0.185 174.394 175.510 -1.552 0.000 1.261 127 N CA -0.326 52.094 53.050 -1.049 0.000 0.790 127 N CB 1.350 39.426 38.487 -0.685 0.000 1.554 127 N HN 0.372 nan 8.380 nan 0.000 0.481 128 A N 0.293 122.626 122.820 -0.811 0.000 2.172 128 A HA 0.138 4.457 4.320 -0.002 0.000 0.216 128 A C 1.815 179.133 177.584 -0.444 0.000 1.154 128 A CA 1.243 52.966 52.037 -0.524 0.000 0.701 128 A CB -1.375 17.541 19.000 -0.139 0.000 0.789 128 A HN 0.849 nan 8.150 nan 0.000 0.465 129 G N -1.662 106.826 108.800 -0.521 0.000 2.535 129 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.218 129 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.218 129 G C 1.111 175.837 174.900 -0.291 0.000 1.122 129 G CA 0.776 45.655 45.100 -0.368 0.000 0.769 129 G HN 0.551 nan 8.290 nan 0.000 0.549 130 Y N 0.084 120.099 120.300 -0.474 0.000 2.561 130 Y HA 0.211 4.760 4.550 -0.001 0.000 0.291 130 Y C 1.239 177.006 175.900 -0.222 0.000 1.141 130 Y CA -1.054 56.789 58.100 -0.429 0.000 1.303 130 Y CB -0.368 37.746 38.460 -0.576 0.000 1.015 130 Y HN -0.082 nan 8.280 nan 0.000 0.547 131 V N 0.461 120.341 119.914 -0.057 0.000 2.472 131 V HA 0.320 4.439 4.120 -0.002 0.000 0.290 131 V C 0.185 176.155 176.094 -0.206 0.000 1.037 131 V CA -0.609 61.676 62.300 -0.025 0.000 0.908 131 V CB 1.650 33.507 31.823 0.056 0.000 0.985 131 V HN -0.004 nan 8.190 nan 0.000 0.454 132 T N 3.486 117.760 114.554 -0.467 0.000 2.792 132 T HA 0.551 4.899 4.350 -0.002 0.000 0.280 132 T C -0.355 174.112 174.700 -0.388 0.000 0.990 132 T CA -0.498 61.236 62.100 -0.610 0.000 0.960 132 T CB 1.228 69.355 68.868 -1.235 0.000 0.939 132 T HN 0.829 nan 8.240 nan 0.000 0.439 133 S N 0.857 116.429 115.700 -0.213 0.000 2.673 133 S HA 0.330 4.799 4.470 -0.002 0.000 0.256 133 S C 0.780 175.328 174.600 -0.086 0.000 1.141 133 S CA -0.714 57.419 58.200 -0.111 0.000 1.109 133 S CB 1.058 64.238 63.200 -0.034 0.000 1.101 133 S HN 0.612 nan 8.310 nan 0.000 0.471 134 S N 1.698 117.344 115.700 -0.090 0.000 2.503 134 S HA 0.503 4.971 4.470 -0.002 0.000 0.215 134 S C 1.651 176.222 174.600 -0.049 0.000 1.003 134 S CA 0.615 58.772 58.200 -0.073 0.000 0.910 134 S CB -0.213 62.938 63.200 -0.081 0.000 0.790 134 S HN 2.204 nan 8.310 nan 0.000 0.514 135 G N 1.584 110.360 108.800 -0.039 0.000 2.234 135 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.235 135 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.235 135 G C -0.074 174.794 174.900 -0.054 0.000 0.997 135 G CA 0.097 45.178 45.100 -0.031 0.000 0.623 135 G HN 0.675 nan 8.290 nan 0.000 0.514 136 N N 0.719 119.376 118.700 -0.073 0.000 2.476 136 N HA 0.494 5.232 4.740 -0.002 0.000 0.257 136 N C 1.314 176.765 175.510 -0.097 0.000 0.970 136 N CA -0.531 52.453 53.050 -0.109 0.000 0.938 136 N CB 1.109 39.529 38.487 -0.112 0.000 1.144 136 N HN 0.178 nan 8.380 nan 0.000 0.500 137 L N 2.826 123.982 121.223 -0.111 0.000 2.492 137 L HA 0.011 4.349 4.340 -0.002 0.000 0.223 137 L C 1.902 178.707 176.870 -0.108 0.000 1.132 137 L CA 0.249 55.032 54.840 -0.095 0.000 0.850 137 L CB 0.128 42.139 42.059 -0.081 0.000 0.966 137 L HN 0.358 nan 8.230 nan 0.000 0.454 138 V N 0.335 120.180 119.914 -0.115 0.000 2.261 138 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 138 V C 2.813 178.883 176.094 -0.041 0.000 1.047 138 V CA 1.914 64.174 62.300 -0.067 0.000 1.015 138 V CB -0.979 30.818 31.823 -0.043 0.000 0.642 138 V HN 0.477 nan 8.190 nan 0.000 0.446 139 A N 0.273 123.068 122.820 -0.041 0.000 1.877 139 A HA -0.251 4.068 4.320 -0.002 0.000 0.216 139 A C 1.961 179.559 177.584 0.023 0.000 1.186 139 A CA 2.199 54.233 52.037 -0.006 0.000 0.620 139 A CB -0.695 18.294 19.000 -0.019 0.000 0.822 139 A HN 0.548 nan 8.150 nan 0.000 0.443 140 D N -0.747 119.649 120.400 -0.008 0.000 2.183 140 D HA -0.068 4.571 4.640 -0.002 0.000 0.203 140 D C 1.952 178.262 176.300 0.016 0.000 0.969 140 D CA 0.801 54.816 54.000 0.025 0.000 0.842 140 D CB -0.279 40.505 40.800 -0.027 0.000 0.957 140 D HN 0.250 nan 8.370 nan 0.000 0.484 141 M N 0.290 119.852 119.600 -0.064 0.000 2.159 141 M HA -0.055 4.424 4.480 -0.002 0.000 0.263 141 M C 2.026 178.284 176.300 -0.071 0.000 1.063 141 M CA 1.092 56.316 55.300 -0.127 0.000 1.110 141 M CB -0.638 31.900 32.600 -0.104 0.000 1.374 141 M HN 0.020 nan 8.290 nan 0.000 0.411 142 R N -0.795 119.701 120.500 -0.006 0.000 2.081 142 R HA -0.173 4.166 4.340 -0.002 0.000 0.235 142 R C 2.137 178.456 176.300 0.031 0.000 1.131 142 R CA 1.597 57.706 56.100 0.016 0.000 0.960 142 R CB -0.703 29.617 30.300 0.034 0.000 0.856 142 R HN 0.276 nan 8.270 nan 0.000 0.436 143 F N 2.475 122.402 119.950 -0.038 0.000 2.126 143 F HA -0.218 4.308 4.527 -0.002 0.000 0.299 143 F C 1.717 177.518 175.800 0.002 0.000 1.096 143 F CA 1.536 59.546 58.000 0.017 0.000 1.255 143 F CB -0.159 38.869 39.000 0.047 0.000 0.997 143 F HN -0.040 nan 8.300 nan 0.000 0.479 144 N N 0.511 119.161 118.700 -0.082 0.000 2.188 144 N HA -0.145 4.594 4.740 -0.002 0.000 0.184 144 N C 2.089 177.474 175.510 -0.208 0.000 1.018 144 N CA 1.642 54.501 53.050 -0.318 0.000 0.858 144 N CB -0.842 36.939 38.487 -1.177 0.000 0.989 144 N HN 0.270 nan 8.380 nan 0.000 0.426 145 V N 0.947 120.791 119.914 -0.117 0.000 2.287 145 V HA -0.187 3.931 4.120 -0.002 0.000 0.248 145 V C 2.441 178.466 176.094 -0.115 0.000 1.053 145 V CA 1.264 63.562 62.300 -0.003 0.000 1.027 145 V CB -0.585 31.244 31.823 0.009 0.000 0.646 145 V HN 0.073 nan 8.190 nan 0.000 0.447 146 V N -0.287 119.485 119.914 -0.237 0.000 2.343 146 V HA -0.218 3.901 4.120 -0.002 0.000 0.247 146 V C 2.694 178.431 176.094 -0.594 0.000 1.051 146 V CA 1.926 63.982 62.300 -0.406 0.000 1.036 146 V CB -0.820 30.747 31.823 -0.426 0.000 0.654 146 V HN 0.419 nan 8.190 nan 0.000 0.451 147 R N 0.349 120.530 120.500 -0.531 0.000 2.083 147 R HA -0.156 4.182 4.340 -0.002 0.000 0.237 147 R C 2.183 178.424 176.300 -0.098 0.000 1.137 147 R CA 1.708 57.638 56.100 -0.283 0.000 0.951 147 R CB -0.501 29.758 30.300 -0.067 0.000 0.851 147 R HN 0.540 nan 8.270 nan 0.000 0.434 148 E N -0.150 120.059 120.200 0.015 0.000 2.208 148 E HA -0.039 4.310 4.350 -0.002 0.000 0.193 148 E C 1.970 178.551 176.600 -0.033 0.000 0.988 148 E CA 0.756 57.213 56.400 0.094 0.000 0.828 148 E CB 0.029 29.860 29.700 0.218 0.000 0.763 148 E HN 0.247 nan 8.360 nan 0.000 0.478 149 S N 1.214 116.831 115.700 -0.138 0.000 2.345 149 S HA -0.091 4.378 4.470 -0.002 0.000 0.219 149 S C 1.755 176.218 174.600 -0.229 0.000 1.031 149 S CA 0.725 58.823 58.200 -0.171 0.000 0.984 149 S CB -0.021 63.062 63.200 -0.195 0.000 0.874 149 S HN 0.215 nan 8.310 nan 0.000 0.451 150 E N 1.841 121.793 120.200 -0.413 0.000 2.077 150 E HA -0.080 4.269 4.350 -0.002 0.000 0.193 150 E C 2.344 178.826 176.600 -0.197 0.000 0.989 150 E CA 1.140 57.261 56.400 -0.466 0.000 0.800 150 E CB -0.536 28.473 29.700 -1.152 0.000 0.746 150 E HN 0.475 nan 8.360 nan 0.000 0.452 151 A N 1.477 124.236 122.820 -0.102 0.000 1.877 151 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 151 A C 2.238 179.825 177.584 0.004 0.000 1.186 151 A CA 1.726 53.780 52.037 0.028 0.000 0.620 151 A CB -0.509 18.550 19.000 0.099 0.000 0.822 151 A HN 0.120 nan 8.150 nan 0.000 0.443 152 R N -0.929 119.554 120.500 -0.027 0.000 2.115 152 R HA -0.079 4.260 4.340 -0.002 0.000 0.230 152 R C 2.012 178.287 176.300 -0.041 0.000 1.111 152 R CA 1.274 57.353 56.100 -0.036 0.000 0.976 152 R CB -0.345 29.923 30.300 -0.054 0.000 0.870 152 R HN 0.467 nan 8.270 nan 0.000 0.445 153 L N 1.178 122.368 121.223 -0.056 0.000 2.017 153 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 153 L C 1.954 178.817 176.870 -0.013 0.000 1.073 153 L CA 1.826 56.639 54.840 -0.045 0.000 0.745 153 L CB -0.369 41.648 42.059 -0.070 0.000 0.894 153 L HN 0.208 nan 8.230 nan 0.000 0.432 154 Q N -1.200 118.600 119.800 0.000 0.000 2.084 154 Q HA -0.168 4.170 4.340 -0.002 0.000 0.202 154 Q C 2.194 178.220 176.000 0.043 0.000 0.978 154 Q CA 1.858 57.681 55.803 0.032 0.000 0.844 154 Q CB -0.292 28.480 28.738 0.056 0.000 0.898 154 Q HN 0.469 nan 8.270 nan 0.000 0.426 155 V N 0.553 120.489 119.914 0.037 0.000 2.407 155 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 155 V C 2.158 178.289 176.094 0.062 0.000 1.055 155 V CA 1.943 64.272 62.300 0.048 0.000 1.049 155 V CB -0.504 31.334 31.823 0.025 0.000 0.662 155 V HN 0.303 nan 8.190 nan 0.000 0.455 156 S N -0.473 115.243 115.700 0.026 0.000 2.368 156 S HA -0.188 4.280 4.470 -0.002 0.000 0.225 156 S C 2.093 176.741 174.600 0.079 0.000 1.030 156 S CA 1.466 59.680 58.200 0.024 0.000 0.999 156 S CB -0.297 62.889 63.200 -0.025 0.000 0.844 156 S HN 0.549 nan 8.310 nan 0.000 0.459 157 R N 0.812 121.347 120.500 0.059 0.000 2.073 157 R HA 0.016 4.354 4.340 -0.002 0.000 0.234 157 R C 2.248 178.600 176.300 0.086 0.000 1.134 157 R CA 1.139 57.278 56.100 0.066 0.000 0.952 157 R CB -0.615 29.712 30.300 0.045 0.000 0.850 157 R HN 0.339 nan 8.270 nan 0.000 0.433 158 L N -0.526 120.749 121.223 0.087 0.000 2.079 158 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 158 L C 2.341 179.268 176.870 0.095 0.000 1.081 158 L CA 1.298 56.187 54.840 0.082 0.000 0.752 158 L CB -0.503 41.604 42.059 0.080 0.000 0.896 158 L HN 0.227 nan 8.230 nan 0.000 0.433 159 Y N 0.156 120.463 120.300 0.012 0.000 2.256 159 Y HA -0.255 4.293 4.550 -0.002 0.000 0.288 159 Y C 2.401 178.306 175.900 0.010 0.000 1.155 159 Y CA 1.713 59.819 58.100 0.010 0.000 1.203 159 Y CB 0.074 38.536 38.460 0.003 0.000 0.980 159 Y HN 0.049 nan 8.280 nan 0.000 0.530 160 S N -0.214 115.563 115.700 0.129 0.000 2.605 160 S HA 0.121 4.590 4.470 -0.002 0.000 0.217 160 S C 1.084 175.690 174.600 0.011 0.000 0.958 160 S CA 0.202 58.438 58.200 0.060 0.000 0.919 160 S CB -0.150 63.108 63.200 0.096 0.000 0.780 160 S HN 0.463 nan 8.310 nan 0.000 0.507 161 M N 0.591 120.191 119.600 -0.000 0.000 2.346 161 M HA 0.192 4.671 4.480 -0.002 0.000 0.280 161 M C 0.467 176.753 176.300 -0.023 0.000 1.075 161 M CA 0.218 55.518 55.300 -0.000 0.000 0.989 161 M CB 1.115 33.727 32.600 0.021 0.000 1.447 161 M HN 0.063 nan 8.290 nan 0.000 0.511 162 T N -0.519 113.996 114.554 -0.065 0.000 2.868 162 T HA 0.305 4.654 4.350 -0.002 0.000 0.306 162 T C -0.469 174.153 174.700 -0.130 0.000 1.224 162 T CA -0.464 61.589 62.100 -0.079 0.000 1.012 162 T CB 1.768 70.594 68.868 -0.070 0.000 1.221 162 T HN 0.242 nan 8.240 nan 0.000 0.499 163 E N 0.918 121.058 120.200 -0.101 0.000 2.538 163 E HA 0.108 4.457 4.350 -0.002 0.000 0.207 163 E C -0.467 176.073 176.600 -0.099 0.000 1.002 163 E CA -0.287 56.045 56.400 -0.113 0.000 0.952 163 E CB 0.496 30.154 29.700 -0.070 0.000 1.031 163 E HN 0.521 nan 8.360 nan 0.000 0.476 164 D N 1.894 122.242 120.400 -0.087 0.000 2.358 164 D HA -0.047 4.591 4.640 -0.002 0.000 0.258 164 D C 0.811 177.068 176.300 -0.071 0.000 1.223 164 D CA 0.316 54.277 54.000 -0.065 0.000 0.886 164 D CB 0.953 41.724 40.800 -0.048 0.000 1.120 164 D HN -0.034 nan 8.370 nan 0.000 0.482 165 E N 2.646 122.814 120.200 -0.054 0.000 2.274 165 E HA -0.064 4.284 4.350 -0.002 0.000 0.194 165 E C 1.779 178.371 176.600 -0.014 0.000 0.996 165 E CA 0.441 56.820 56.400 -0.035 0.000 0.840 165 E CB -0.025 29.663 29.700 -0.020 0.000 0.772 165 E HN 0.719 nan 8.360 nan 0.000 0.491 166 G N 0.935 109.718 108.800 -0.029 0.000 2.394 166 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.215 166 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.215 166 G C 1.825 176.724 174.900 -0.002 0.000 1.165 166 G CA 0.699 45.782 45.100 -0.029 0.000 0.784 166 G HN 0.171 nan 8.290 nan 0.000 0.535 167 V N 0.870 120.777 119.914 -0.011 0.000 2.287 167 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 167 V C 2.905 179.023 176.094 0.040 0.000 1.053 167 V CA 2.111 64.418 62.300 0.013 0.000 1.027 167 V CB -0.548 31.271 31.823 -0.005 0.000 0.646 167 V HN 0.297 nan 8.190 nan 0.000 0.447 168 R N -0.072 120.430 120.500 0.003 0.000 2.105 168 R HA -0.218 4.121 4.340 -0.002 0.000 0.239 168 R C 2.151 178.550 176.300 0.164 0.000 1.135 168 R CA 1.885 58.015 56.100 0.050 0.000 0.967 168 R CB -0.522 29.719 30.300 -0.098 0.000 0.861 168 R HN 0.622 nan 8.270 nan 0.000 0.442 169 D N 0.582 121.063 120.400 0.135 0.000 2.104 169 D HA -0.212 4.427 4.640 -0.002 0.000 0.194 169 D C 1.893 178.355 176.300 0.270 0.000 0.994 169 D CA 1.337 55.455 54.000 0.196 0.000 0.830 169 D CB -0.003 40.897 40.800 0.167 0.000 0.959 169 D HN 0.086 nan 8.370 nan 0.000 0.452 170 M N -0.332 119.411 119.600 0.238 0.000 2.080 170 M HA -0.156 4.323 4.480 -0.002 0.000 0.260 170 M C 2.038 178.447 176.300 0.182 0.000 1.068 170 M CA 1.326 56.779 55.300 0.255 0.000 1.109 170 M CB -0.115 32.592 32.600 0.180 0.000 1.342 170 M HN 0.131 nan 8.290 nan 0.000 0.405 171 L N -0.047 121.268 121.223 0.153 0.000 2.079 171 L HA -0.245 4.093 4.340 -0.002 0.000 0.210 171 L C 2.347 179.266 176.870 0.081 0.000 1.081 171 L CA 1.388 56.306 54.840 0.130 0.000 0.752 171 L CB -0.754 41.423 42.059 0.197 0.000 0.896 171 L HN 0.313 nan 8.230 nan 0.000 0.433 172 K N -0.544 119.920 120.400 0.107 0.000 2.147 172 K HA -0.189 4.129 4.320 -0.002 0.000 0.205 172 K C 2.046 178.605 176.600 -0.069 0.000 1.049 172 K CA 1.381 57.677 56.287 0.015 0.000 0.936 172 K CB -0.214 32.325 32.500 0.065 0.000 0.722 172 K HN 0.124 nan 8.250 nan 0.000 0.446 173 F N 1.740 121.532 119.950 -0.263 0.000 2.113 173 F HA -0.116 4.410 4.527 -0.002 0.000 0.297 173 F C 1.708 177.317 175.800 -0.318 0.000 1.103 173 F CA 1.219 58.944 58.000 -0.458 0.000 1.248 173 F CB -0.185 38.254 39.000 -0.935 0.000 0.999 173 F HN -0.144 nan 8.300 nan 0.000 0.475 174 L N -0.098 120.987 121.223 -0.230 0.000 2.046 174 L HA -0.245 4.094 4.340 -0.002 0.000 0.208 174 L C 2.525 179.217 176.870 -0.296 0.000 1.077 174 L CA 1.168 55.814 54.840 -0.324 0.000 0.747 174 L CB -0.922 41.049 42.059 -0.146 0.000 0.896 174 L HN 0.226 nan 8.230 nan 0.000 0.432 175 L N -0.198 120.901 121.223 -0.206 0.000 2.043 175 L HA -0.266 4.073 4.340 -0.002 0.000 0.212 175 L C 2.879 179.602 176.870 -0.245 0.000 1.075 175 L CA 1.412 56.141 54.840 -0.186 0.000 0.752 175 L CB -0.733 41.231 42.059 -0.159 0.000 0.891 175 L HN 0.288 nan 8.230 nan 0.000 0.432 176 A N -0.498 122.132 122.820 -0.318 0.000 1.898 176 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 176 A C 2.328 179.660 177.584 -0.419 0.000 1.181 176 A CA 1.064 52.901 52.037 -0.333 0.000 0.620 176 A CB -0.321 18.479 19.000 -0.334 0.000 0.819 176 A HN 0.233 nan 8.150 nan 0.000 0.442 177 R N 0.249 120.389 120.500 -0.600 0.000 2.096 177 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 177 R C 1.748 177.638 176.300 -0.684 0.000 1.127 177 R CA 1.580 57.274 56.100 -0.676 0.000 0.968 177 R CB -0.794 29.095 30.300 -0.684 0.000 0.861 177 R HN 0.750 nan 8.270 nan 0.000 0.440 178 E N -0.366 119.600 120.200 -0.390 0.000 2.150 178 E HA -0.083 4.266 4.350 -0.002 0.000 0.193 178 E C 1.724 178.230 176.600 -0.157 0.000 0.985 178 E CA 1.292 57.578 56.400 -0.190 0.000 0.814 178 E CB -0.048 29.606 29.700 -0.078 0.000 0.752 178 E HN 0.244 nan 8.360 nan 0.000 0.466 179 T N 0.960 115.399 114.554 -0.191 0.000 2.708 179 T HA -0.233 4.115 4.350 -0.002 0.000 0.266 179 T C 1.880 176.492 174.700 -0.146 0.000 1.037 179 T CA 1.677 63.690 62.100 -0.145 0.000 1.146 179 T CB -0.207 68.572 68.868 -0.149 0.000 0.865 179 T HN 0.096 nan 8.240 nan 0.000 0.435 180 Q N 0.773 120.443 119.800 -0.218 0.000 2.061 180 Q HA -0.150 4.189 4.340 -0.002 0.000 0.204 180 Q C 1.852 177.773 176.000 -0.132 0.000 0.984 180 Q CA 1.954 57.647 55.803 -0.183 0.000 0.846 180 Q CB -0.543 28.060 28.738 -0.225 0.000 0.902 180 Q HN 0.791 nan 8.270 nan 0.000 0.421 181 H N -0.713 118.233 119.070 -0.205 0.000 2.357 181 H HA -0.057 4.497 4.556 -0.002 0.000 0.301 181 H C 2.186 177.373 175.328 -0.235 0.000 1.082 181 H CA 0.994 56.833 56.048 -0.348 0.000 1.342 181 H CB 0.189 29.857 29.762 -0.155 0.000 1.389 181 H HN 0.401 nan 8.280 nan 0.000 0.511 182 Q N 0.622 120.458 119.800 0.059 0.000 2.061 182 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 182 Q C 2.428 178.444 176.000 0.027 0.000 0.984 182 Q CA 1.345 57.192 55.803 0.074 0.000 0.846 182 Q CB -0.043 28.707 28.738 0.020 0.000 0.902 182 Q HN 0.482 nan 8.270 nan 0.000 0.421 183 L N 0.637 121.840 121.223 -0.032 0.000 2.056 183 L HA -0.244 4.095 4.340 -0.002 0.000 0.207 183 L C 2.788 179.632 176.870 -0.043 0.000 1.078 183 L CA 1.501 56.321 54.840 -0.033 0.000 0.749 183 L CB -0.621 41.408 42.059 -0.050 0.000 0.901 183 L HN 0.373 nan 8.230 nan 0.000 0.433 184 Q N -0.582 119.143 119.800 -0.125 0.000 2.119 184 Q HA -0.199 4.139 4.340 -0.002 0.000 0.201 184 Q C 2.098 178.060 176.000 -0.064 0.000 0.972 184 Q CA 1.568 57.280 55.803 -0.151 0.000 0.847 184 Q CB -0.479 28.088 28.738 -0.285 0.000 0.903 184 Q HN 0.301 nan 8.270 nan 0.000 0.433 185 F N 1.023 120.955 119.950 -0.030 0.000 2.259 185 F HA 0.060 4.586 4.527 -0.002 0.000 0.298 185 F C 2.292 178.068 175.800 -0.040 0.000 1.088 185 F CA 0.723 58.689 58.000 -0.056 0.000 1.358 185 F CB -0.450 38.496 39.000 -0.089 0.000 1.040 185 F HN 0.031 nan 8.300 nan 0.000 0.505 186 M N -0.388 119.297 119.600 0.142 0.000 2.159 186 M HA -0.204 4.274 4.480 -0.002 0.000 0.263 186 M C 2.253 178.587 176.300 0.056 0.000 1.063 186 M CA 1.514 56.858 55.300 0.074 0.000 1.110 186 M CB -0.296 32.330 32.600 0.044 0.000 1.374 186 M HN -0.092 nan 8.290 nan 0.000 0.411 187 K N 0.965 121.399 120.400 0.056 0.000 2.025 187 K HA -0.040 4.279 4.320 -0.002 0.000 0.207 187 K C 1.789 178.435 176.600 0.077 0.000 1.049 187 K CA 1.848 58.170 56.287 0.059 0.000 0.933 187 K CB -0.553 31.979 32.500 0.053 0.000 0.714 187 K HN 0.227 nan 8.250 nan 0.000 0.438 188 A N 0.911 123.785 122.820 0.091 0.000 1.883 188 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 188 A C 2.254 179.772 177.584 -0.111 0.000 1.186 188 A CA 2.048 54.083 52.037 -0.002 0.000 0.624 188 A CB -0.871 18.124 19.000 -0.010 0.000 0.822 188 A HN 0.631 nan 8.150 nan 0.000 0.444 189 Q N -0.334 119.445 119.800 -0.035 0.000 2.045 189 Q HA -0.279 4.060 4.340 -0.002 0.000 0.206 189 Q C 1.958 177.953 176.000 -0.008 0.000 0.991 189 Q CA 2.198 57.983 55.803 -0.030 0.000 0.851 189 Q CB -0.237 28.505 28.738 0.007 0.000 0.911 189 Q HN 0.788 nan 8.270 nan 0.000 0.418 190 E N 0.018 120.227 120.200 0.015 0.000 2.072 190 E HA -0.191 4.158 4.350 -0.002 0.000 0.191 190 E C 2.011 178.630 176.600 0.032 0.000 0.985 190 E CA 1.246 57.661 56.400 0.026 0.000 0.801 190 E CB 0.008 29.726 29.700 0.031 0.000 0.750 190 E HN 0.486 nan 8.360 nan 0.000 0.452 191 E N 0.665 120.890 120.200 0.042 0.000 2.077 191 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 191 E C 2.209 178.841 176.600 0.054 0.000 0.989 191 E CA 0.740 57.183 56.400 0.072 0.000 0.800 191 E CB -0.049 29.752 29.700 0.168 0.000 0.746 191 E HN 0.217 nan 8.360 nan 0.000 0.452 192 L N 0.881 122.111 121.223 0.011 0.000 2.093 192 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 192 L C 2.241 179.195 176.870 0.140 0.000 1.085 192 L CA 1.118 56.007 54.840 0.083 0.000 0.755 192 L CB -0.245 41.805 42.059 -0.015 0.000 0.904 192 L HN 0.105 nan 8.230 nan 0.000 0.435 193 E N -0.194 120.050 120.200 0.074 0.000 2.106 193 E HA -0.269 4.080 4.350 -0.002 0.000 0.192 193 E C 2.045 178.676 176.600 0.051 0.000 0.984 193 E CA 1.118 57.562 56.400 0.073 0.000 0.806 193 E CB 0.006 29.734 29.700 0.047 0.000 0.750 193 E HN 0.448 nan 8.360 nan 0.000 0.458 194 E N 1.236 121.452 120.200 0.027 0.000 2.106 194 E HA -0.233 4.116 4.350 -0.002 0.000 0.192 194 E C 2.043 178.619 176.600 -0.041 0.000 0.984 194 E CA 1.080 57.481 56.400 0.002 0.000 0.806 194 E CB 0.119 29.821 29.700 0.004 0.000 0.750 194 E HN 0.021 nan 8.360 nan 0.000 0.458 195 K N -0.940 119.405 120.400 -0.092 0.000 2.062 195 K HA -0.125 4.193 4.320 -0.002 0.000 0.205 195 K C 1.329 177.702 176.600 -0.379 0.000 1.051 195 K CA 1.308 57.417 56.287 -0.297 0.000 0.941 195 K CB 0.033 32.242 32.500 -0.484 0.000 0.719 195 K HN 0.167 nan 8.250 nan 0.000 0.440 196 Y N -0.860 119.450 120.300 0.017 0.000 2.498 196 Y HA 0.330 4.879 4.550 -0.002 0.000 0.259 196 Y C 0.638 176.545 175.900 0.013 0.000 1.086 196 Y CA 0.303 58.412 58.100 0.014 0.000 1.287 196 Y CB 1.593 40.059 38.460 0.009 0.000 1.146 196 Y HN 0.230 nan 8.280 nan 0.000 0.523 197 G N -0.016 108.866 108.800 0.136 0.000 2.402 197 G HA2 -0.100 3.858 3.960 -0.002 0.000 0.666 197 G HA3 -0.100 3.858 3.960 -0.002 0.000 0.666 197 G C -0.316 174.631 174.900 0.078 0.000 1.402 197 G CA -0.464 44.690 45.100 0.090 0.000 0.920 197 G HN 0.003 nan 8.290 nan 0.000 0.651 198 I N 0.401 121.006 120.570 0.058 0.000 2.761 198 I HA 0.216 4.385 4.170 -0.002 0.000 0.261 198 I C 0.976 177.120 176.117 0.045 0.000 1.198 198 I CA 0.066 61.395 61.300 0.049 0.000 1.482 198 I CB -0.124 37.902 38.000 0.044 0.000 1.100 198 I HN 0.442 nan 8.210 nan 0.000 0.445 199 I N 1.010 121.608 120.570 0.046 0.000 2.385 199 I HA 0.231 4.400 4.170 -0.002 0.000 0.294 199 I C -0.155 175.982 176.117 0.033 0.000 0.988 199 I CA -0.599 60.722 61.300 0.036 0.000 1.265 199 I CB 1.110 39.131 38.000 0.034 0.000 1.388 199 I HN -0.388 nan 8.210 nan 0.000 0.480 200 V N 7.694 127.620 119.914 0.020 0.000 2.427 200 V HA 0.368 4.487 4.120 -0.002 0.000 0.286 200 V C -1.793 174.301 176.094 -0.001 0.000 1.034 200 V CA -1.190 61.114 62.300 0.006 0.000 0.893 200 V CB 1.224 33.045 31.823 -0.003 0.000 0.982 200 V HN 0.684 nan 8.190 nan 0.000 0.452 201 P HA 0.319 nan 4.420 nan 0.000 0.276 201 P C 0.863 178.174 177.300 0.018 0.000 1.244 201 P CA -0.361 62.732 63.100 -0.012 0.000 0.801 201 P CB 0.929 32.613 31.700 -0.027 0.000 1.006 202 G N 0.561 109.387 108.800 0.044 0.000 2.920 202 G HA2 -0.066 3.892 3.960 -0.002 0.000 0.208 202 G HA3 -0.066 3.892 3.960 -0.002 0.000 0.208 202 G C 0.160 175.099 174.900 0.067 0.000 1.159 202 G CA 0.014 45.157 45.100 0.073 0.000 0.784 202 G HN 0.637 nan 8.290 nan 0.000 0.535 203 D N -0.631 119.800 120.400 0.052 0.000 2.643 203 D HA 0.152 4.791 4.640 -0.002 0.000 0.244 203 D C 1.207 177.524 176.300 0.029 0.000 1.257 203 D CA -0.349 53.678 54.000 0.046 0.000 0.831 203 D CB 0.248 41.079 40.800 0.052 0.000 1.043 203 D HN 0.129 nan 8.370 nan 0.000 0.488 204 M N -0.354 119.262 119.600 0.026 0.000 2.416 204 M HA 0.192 4.671 4.480 -0.002 0.000 0.337 204 M C 1.468 177.781 176.300 0.022 0.000 1.074 204 M CA -0.133 55.176 55.300 0.017 0.000 0.968 204 M CB 0.691 33.295 32.600 0.007 0.000 1.472 204 M HN 0.014 nan 8.290 nan 0.000 0.539 205 K N 1.162 121.581 120.400 0.033 0.000 2.097 205 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 205 K C 1.537 178.159 176.600 0.037 0.000 1.049 205 K CA 1.290 57.602 56.287 0.042 0.000 0.933 205 K CB 0.454 32.983 32.500 0.048 0.000 0.717 205 K HN 0.167 nan 8.250 nan 0.000 0.442 206 E N 0.583 120.800 120.200 0.029 0.000 2.106 206 E HA -0.157 4.191 4.350 -0.002 0.000 0.192 206 E C 2.057 178.669 176.600 0.021 0.000 0.984 206 E CA 0.988 57.404 56.400 0.027 0.000 0.806 206 E CB -0.101 29.613 29.700 0.022 0.000 0.750 206 E HN 0.418 nan 8.360 nan 0.000 0.458 207 I N 1.707 122.281 120.570 0.006 0.000 2.252 207 I HA -0.178 3.990 4.170 -0.002 0.000 0.245 207 I C 1.528 177.609 176.117 -0.059 0.000 1.102 207 I CA 0.481 61.769 61.300 -0.021 0.000 1.385 207 I CB -0.276 37.710 38.000 -0.024 0.000 1.064 207 I HN 0.097 nan 8.210 nan 0.000 0.414 208 E N 1.874 122.056 120.200 -0.030 0.000 2.422 208 E HA -0.076 4.272 4.350 -0.002 0.000 0.260 208 E C -0.460 176.153 176.600 0.022 0.000 1.108 208 E CA -0.292 56.085 56.400 -0.038 0.000 0.943 208 E CB 0.294 30.010 29.700 0.027 0.000 0.961 208 E HN 0.234 nan 8.360 nan 0.000 0.443 209 H N 2.421 121.567 119.070 0.127 0.000 3.205 209 H HA 0.060 4.615 4.556 -0.002 0.000 0.262 209 H C 0.419 175.824 175.328 0.129 0.000 1.333 209 H CA -0.310 55.831 56.048 0.155 0.000 1.499 209 H CB 0.390 30.332 29.762 0.301 0.000 1.609 209 H HN 0.504 nan 8.280 nan 0.000 0.498 210 S N 2.318 118.121 115.700 0.172 0.000 2.419 210 S HA -0.221 4.247 4.470 -0.002 0.000 0.235 210 S C 1.992 176.615 174.600 0.038 0.000 1.019 210 S CA 1.428 59.693 58.200 0.108 0.000 0.982 210 S CB 0.077 63.319 63.200 0.070 0.000 0.789 210 S HN 0.801 nan 8.310 nan 0.000 0.490 211 E N 0.340 120.467 120.200 -0.122 0.000 2.265 211 E HA -0.152 4.197 4.350 -0.002 0.000 0.196 211 E C 0.759 177.134 176.600 -0.376 0.000 0.996 211 E CA 1.091 57.294 56.400 -0.327 0.000 0.832 211 E CB -0.360 29.006 29.700 -0.557 0.000 0.756 211 E HN 0.585 nan 8.360 nan 0.000 0.491 212 F N 1.156 121.170 119.950 0.107 0.000 2.695 212 F HA 0.213 4.739 4.527 -0.002 0.000 0.303 212 F C 2.044 177.906 175.800 0.104 0.000 1.091 212 F CA 0.219 58.278 58.000 0.098 0.000 1.300 212 F CB 0.555 39.611 39.000 0.092 0.000 1.071 212 F HN 0.090 nan 8.300 nan 0.000 0.578 213 S N -1.428 114.423 115.700 0.252 0.000 2.489 213 S HA -0.091 4.378 4.470 -0.002 0.000 0.228 213 S C 0.807 175.405 174.600 -0.003 0.000 0.995 213 S CA 0.895 59.195 58.200 0.167 0.000 0.934 213 S CB -0.524 62.797 63.200 0.202 0.000 0.771 213 S HN 0.449 nan 8.310 nan 0.000 0.522 214 H N -0.007 119.147 119.070 0.140 0.000 2.649 214 H HA 0.493 5.048 4.556 -0.002 0.000 0.258 214 H C -0.953 174.524 175.328 0.248 0.000 1.165 214 H CA -0.394 55.763 56.048 0.182 0.000 1.006 214 H CB 0.807 30.611 29.762 0.070 0.000 1.743 214 H HN 0.186 nan 8.280 nan 0.000 0.609 215 V N 1.979 122.048 119.914 0.260 0.000 2.350 215 V HA 0.130 4.249 4.120 -0.002 0.000 0.276 215 V C 0.283 176.459 176.094 0.137 0.000 1.028 215 V CA -0.659 61.764 62.300 0.204 0.000 0.860 215 V CB 1.607 33.537 31.823 0.179 0.000 0.990 215 V HN 0.300 nan 8.190 nan 0.000 0.453 216 L N 6.423 127.714 121.223 0.114 0.000 2.369 216 L HA 0.392 4.731 4.340 -0.002 0.000 0.279 216 L C 0.015 176.841 176.870 -0.073 0.000 1.108 216 L CA 0.249 55.098 54.840 0.015 0.000 0.852 216 L CB 0.547 42.639 42.059 0.055 0.000 1.169 216 L HN 0.615 nan 8.230 nan 0.000 0.452 217 M N 4.814 124.382 119.600 -0.053 0.000 2.088 217 M HA 0.193 4.672 4.480 -0.002 0.000 0.346 217 M C -0.204 175.991 176.300 -0.174 0.000 1.111 217 M CA -0.436 54.771 55.300 -0.156 0.000 1.017 217 M CB 1.122 33.717 32.600 -0.008 0.000 1.568 217 M HN 0.431 nan 8.290 nan 0.000 0.445 218 N N 2.561 121.032 118.700 -0.381 0.000 2.739 218 N HA 0.139 4.877 4.740 -0.002 0.000 0.266 218 N C -0.323 175.041 175.510 -0.242 0.000 1.168 218 N CA 0.194 53.108 53.050 -0.228 0.000 1.055 218 N CB -0.023 38.296 38.487 -0.281 0.000 1.393 218 N HN 0.456 nan 8.380 nan 0.000 0.514 219 F N -0.091 119.834 119.950 -0.040 0.000 2.664 219 F HA 0.210 4.736 4.527 -0.002 0.000 0.296 219 F C 1.482 177.276 175.800 -0.010 0.000 1.125 219 F CA 0.064 58.047 58.000 -0.029 0.000 1.444 219 F CB 0.253 39.233 39.000 -0.033 0.000 1.114 219 F HN 0.257 nan 8.300 nan 0.000 0.576 220 S N 0.261 116.053 115.700 0.153 0.000 2.472 220 S HA 0.170 4.638 4.470 -0.002 0.000 0.303 220 S C 0.638 175.281 174.600 0.072 0.000 1.099 220 S CA -0.788 57.473 58.200 0.101 0.000 1.077 220 S CB 0.790 64.044 63.200 0.090 0.000 1.031 220 S HN 0.314 nan 8.310 nan 0.000 0.487 221 D N 3.377 123.811 120.400 0.056 0.000 2.371 221 D HA 0.074 4.713 4.640 -0.002 0.000 0.221 221 D C 0.971 177.303 176.300 0.053 0.000 0.986 221 D CA 0.121 54.149 54.000 0.047 0.000 0.899 221 D CB -0.815 40.006 40.800 0.035 0.000 0.902 221 D HN 0.526 nan 8.370 nan 0.000 0.530 222 G N 0.946 109.780 108.800 0.057 0.000 2.554 222 G HA2 0.180 4.138 3.960 -0.002 0.000 0.238 222 G HA3 0.180 4.138 3.960 -0.002 0.000 0.238 222 G C 0.329 175.275 174.900 0.076 0.000 1.259 222 G CA 0.067 45.201 45.100 0.056 0.000 0.843 222 G HN 0.261 nan 8.290 nan 0.000 0.582 223 D N -0.454 119.983 120.400 0.062 0.000 2.402 223 D HA 0.094 4.733 4.640 -0.002 0.000 0.216 223 D C 1.781 178.103 176.300 0.035 0.000 1.128 223 D CA 0.343 54.383 54.000 0.067 0.000 0.833 223 D CB -0.035 40.788 40.800 0.039 0.000 0.971 223 D HN 0.435 nan 8.370 nan 0.000 0.503 224 G N 1.085 109.912 108.800 0.046 0.000 2.422 224 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.218 224 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.218 224 G C 1.598 176.527 174.900 0.048 0.000 1.146 224 G CA 1.220 46.335 45.100 0.026 0.000 0.769 224 G HN 0.441 nan 8.290 nan 0.000 0.547 225 S N 0.097 115.880 115.700 0.140 0.000 2.507 225 S HA 0.006 4.475 4.470 -0.002 0.000 0.235 225 S C 1.944 176.659 174.600 0.191 0.000 0.988 225 S CA 1.427 59.794 58.200 0.278 0.000 0.944 225 S CB -0.149 63.224 63.200 0.288 0.000 0.762 225 S HN 0.450 nan 8.310 nan 0.000 0.526 226 K N 1.328 121.674 120.400 -0.090 0.000 2.281 226 K HA 0.039 4.357 4.320 -0.002 0.000 0.203 226 K C 2.045 178.495 176.600 -0.250 0.000 1.046 226 K CA 0.905 56.875 56.287 -0.527 0.000 0.938 226 K CB -0.562 31.523 32.500 -0.693 0.000 0.737 226 K HN 0.522 nan 8.250 nan 0.000 0.458 227 A N 0.082 122.813 122.820 -0.148 0.000 2.125 227 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 227 A C 1.534 179.013 177.584 -0.176 0.000 1.156 227 A CA 0.931 52.861 52.037 -0.179 0.000 0.671 227 A CB -0.550 18.310 19.000 -0.234 0.000 0.794 227 A HN 0.338 nan 8.150 nan 0.000 0.459 228 F N 0.175 120.082 119.950 -0.071 0.000 2.456 228 F HA 0.062 4.588 4.527 -0.002 0.000 0.298 228 F C 1.196 177.048 175.800 0.087 0.000 1.104 228 F CA 0.605 58.588 58.000 -0.028 0.000 1.435 228 F CB -0.088 38.782 39.000 -0.216 0.000 1.078 228 F HN 0.273 nan 8.300 nan 0.000 0.546 229 E N 0.239 120.549 120.200 0.183 0.000 2.480 229 E HA 0.191 4.540 4.350 -0.002 0.000 0.258 229 E C 1.273 177.974 176.600 0.168 0.000 0.984 229 E CA 0.804 57.313 56.400 0.182 0.000 0.930 229 E CB 0.087 29.803 29.700 0.028 0.000 0.936 229 E HN 0.466 nan 8.360 nan 0.000 0.466 230 G N 3.516 112.443 108.800 0.211 0.000 2.225 230 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.254 230 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.254 230 G C 0.179 175.167 174.900 0.147 0.000 0.988 230 G CA 0.346 45.531 45.100 0.141 0.000 0.625 230 G HN 0.599 nan 8.290 nan 0.000 0.527 231 Q N 0.047 119.992 119.800 0.241 0.000 2.373 231 Q HA 0.472 4.810 4.340 -0.002 0.000 0.255 231 Q C 0.301 176.393 176.000 0.152 0.000 0.980 231 Q CA -0.234 55.705 55.803 0.228 0.000 0.882 231 Q CB 1.802 30.741 28.738 0.335 0.000 1.249 231 Q HN 0.201 nan 8.270 nan 0.000 0.438 232 V N 2.309 122.261 119.914 0.063 0.000 2.432 232 V HA 0.256 4.374 4.120 -0.002 0.000 0.271 232 V C 0.362 176.408 176.094 -0.081 0.000 1.046 232 V CA -0.359 61.918 62.300 -0.039 0.000 0.945 232 V CB 0.525 32.339 31.823 -0.016 0.000 0.992 232 V HN 0.850 nan 8.190 nan 0.000 0.471 233 A N 4.472 127.111 122.820 -0.302 0.000 2.327 233 A HA 0.328 4.647 4.320 -0.002 0.000 0.255 233 A C 1.381 178.923 177.584 -0.070 0.000 1.099 233 A CA -0.217 51.645 52.037 -0.292 0.000 0.801 233 A CB 0.146 18.778 19.000 -0.614 0.000 1.062 233 A HN 0.896 nan 8.150 nan 0.000 0.496 234 K N -0.382 120.021 120.400 0.004 0.000 2.280 234 K HA -0.152 4.167 4.320 -0.002 0.000 0.202 234 K C 0.600 177.212 176.600 0.020 0.000 1.047 234 K CA 1.691 57.995 56.287 0.028 0.000 0.942 234 K CB -0.028 32.502 32.500 0.050 0.000 0.739 234 K HN 0.823 nan 8.250 nan 0.000 0.457 235 D N -1.458 118.956 120.400 0.023 0.000 2.328 235 D HA 0.037 4.676 4.640 -0.002 0.000 0.226 235 D C 0.996 177.299 176.300 0.005 0.000 1.066 235 D CA 0.724 54.745 54.000 0.036 0.000 0.861 235 D CB 0.211 41.063 40.800 0.087 0.000 0.912 235 D HN 0.294 nan 8.370 nan 0.000 0.521 236 G N 0.186 108.973 108.800 -0.021 0.000 2.176 236 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.253 236 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.253 236 G C 0.004 174.856 174.900 -0.080 0.000 0.979 236 G CA 0.227 45.302 45.100 -0.041 0.000 0.641 236 G HN 0.609 nan 8.290 nan 0.000 0.530 237 E N 0.703 120.832 120.200 -0.119 0.000 2.204 237 E HA 0.576 4.925 4.350 -0.002 0.000 0.276 237 E C 0.257 176.736 176.600 -0.201 0.000 0.974 237 E CA -0.890 55.383 56.400 -0.211 0.000 0.815 237 E CB 0.688 30.093 29.700 -0.493 0.000 1.119 237 E HN 0.255 nan 8.360 nan 0.000 0.393 238 K N 2.662 122.970 120.400 -0.153 0.000 2.326 238 K HA 0.148 4.466 4.320 -0.002 0.000 0.275 238 K C -0.608 175.961 176.600 -0.051 0.000 1.018 238 K CA -0.266 55.962 56.287 -0.099 0.000 0.962 238 K CB 0.462 32.959 32.500 -0.006 0.000 0.953 238 K HN 0.315 nan 8.250 nan 0.000 0.475 239 F N 1.290 121.340 119.950 0.167 0.000 2.484 239 F HA 0.029 4.555 4.527 -0.002 0.000 0.360 239 F C 1.481 177.377 175.800 0.159 0.000 1.101 239 F CA -0.197 57.912 58.000 0.182 0.000 1.251 239 F CB 0.456 39.566 39.000 0.184 0.000 1.132 239 F HN 0.511 nan 8.300 nan 0.000 0.570 240 T N 0.094 114.860 114.554 0.353 0.000 2.910 240 T HA 0.563 4.912 4.350 -0.002 0.000 0.279 240 T C -1.460 173.430 174.700 0.315 0.000 0.989 240 T CA -0.695 61.566 62.100 0.269 0.000 0.968 240 T CB 1.599 70.574 68.868 0.177 0.000 1.135 240 T HN 0.499 nan 8.240 nan 0.000 0.562 241 Y N -0.087 120.277 120.300 0.107 0.000 2.433 241 Y HA 0.490 5.039 4.550 -0.002 0.000 0.337 241 Y C -0.842 175.084 175.900 0.042 0.000 1.026 241 Y CA -0.831 57.312 58.100 0.073 0.000 1.037 241 Y CB 2.123 40.626 38.460 0.071 0.000 1.245 241 Y HN 0.883 nan 8.280 nan 0.000 0.443 242 Q N 5.505 125.003 119.800 -0.503 0.000 2.381 242 Q HA 0.215 4.553 4.340 -0.002 0.000 0.263 242 Q C 0.370 175.955 176.000 -0.691 0.000 1.030 242 Q CA -0.270 55.283 55.803 -0.416 0.000 0.772 242 Q CB 1.448 30.047 28.738 -0.231 0.000 1.232 242 Q HN 0.994 nan 8.270 nan 0.000 0.476 243 E N 3.135 123.054 120.200 -0.468 0.000 2.110 243 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 243 E C -0.337 176.119 176.600 -0.240 0.000 0.988 243 E CA 0.838 57.065 56.400 -0.289 0.000 0.804 243 E CB 0.430 30.134 29.700 0.007 0.000 0.745 243 E HN 0.512 nan 8.360 nan 0.000 0.458 244 N N 1.813 120.382 118.700 -0.219 0.000 2.804 244 N HA 0.239 4.978 4.740 -0.002 0.000 0.251 244 N C -2.697 172.670 175.510 -0.238 0.000 1.250 244 N CA -1.139 51.790 53.050 -0.201 0.000 0.820 244 N CB 1.591 40.012 38.487 -0.110 0.000 1.156 244 N HN 0.051 nan 8.380 nan 0.000 0.512 245 P HA 0.017 nan 4.420 nan 0.000 0.267 245 P C -0.046 177.130 177.300 -0.206 0.000 1.200 245 P CA 0.173 63.044 63.100 -0.381 0.000 0.772 245 P CB 0.792 31.973 31.700 -0.866 0.000 0.855 246 E N 1.039 121.185 120.200 -0.089 0.000 2.191 246 E HA 0.610 4.958 4.350 -0.002 0.000 0.274 246 E C -0.944 175.662 176.600 0.010 0.000 0.948 246 E CA -1.402 54.981 56.400 -0.029 0.000 0.802 246 E CB 1.375 31.071 29.700 -0.008 0.000 1.137 246 E HN 0.329 nan 8.360 nan 0.000 0.397 247 A N 4.505 127.337 122.820 0.020 0.000 2.376 247 A HA 0.224 4.542 4.320 -0.002 0.000 0.298 247 A C 0.407 177.998 177.584 0.013 0.000 1.271 247 A CA -0.428 51.625 52.037 0.027 0.000 0.926 247 A CB -0.368 18.649 19.000 0.029 0.000 1.141 247 A HN 0.848 nan 8.150 nan 0.000 0.539 248 M N 2.471 122.072 119.600 0.003 0.000 2.428 248 M HA 0.125 4.604 4.480 -0.002 0.000 0.239 248 M C 1.648 177.950 176.300 0.003 0.000 1.121 248 M CA 0.834 56.137 55.300 0.006 0.000 1.019 248 M CB 0.629 33.230 32.600 0.001 0.000 1.485 248 M HN 0.729 nan 8.290 nan 0.000 0.484 249 G N 0.321 109.120 108.800 -0.003 0.000 3.126 249 G HA2 0.469 4.428 3.960 -0.002 0.000 0.224 249 G HA3 0.469 4.428 3.960 -0.002 0.000 0.224 249 G C 0.706 175.610 174.900 0.008 0.000 1.142 249 G CA 0.261 45.360 45.100 -0.001 0.000 0.759 249 G HN 0.575 nan 8.290 nan 0.000 0.550 250 G N -0.102 108.706 108.800 0.013 0.000 2.829 250 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.628 250 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.628 250 G C -0.327 174.577 174.900 0.006 0.000 1.412 250 G CA -0.472 44.642 45.100 0.024 0.000 0.864 250 G HN 0.505 nan 8.290 nan 0.000 0.544 251 I N 2.444 123.021 120.570 0.012 0.000 2.312 251 I HA 0.280 4.448 4.170 -0.002 0.000 0.291 251 I C -1.597 174.416 176.117 -0.172 0.000 1.031 251 I CA -1.783 59.471 61.300 -0.077 0.000 1.293 251 I CB 1.417 39.376 38.000 -0.069 0.000 1.403 251 I HN 0.269 nan 8.210 nan 0.000 0.484 252 P HA 0.148 nan 4.420 nan 0.000 0.269 252 P C -1.175 175.903 177.300 -0.370 0.000 1.209 252 P CA 0.026 63.029 63.100 -0.162 0.000 0.776 252 P CB 0.296 31.933 31.700 -0.106 0.000 0.876 253 H N 0.793 119.863 119.070 -0.001 0.000 3.021 253 H HA 0.399 4.954 4.556 -0.003 0.000 0.293 253 H C -0.222 175.106 175.328 -0.001 0.000 1.244 253 H CA -0.298 55.750 56.048 -0.001 0.000 1.596 253 H CB 0.086 29.848 29.762 0.000 0.000 1.720 253 H HN 0.233 nan 8.280 nan 0.000 0.537 254 I N 1.645 122.258 120.570 0.071 0.000 2.532 254 I HA 0.130 4.299 4.170 -0.002 0.000 0.292 254 I C 0.600 176.745 176.117 0.045 0.000 1.014 254 I CA -0.586 60.741 61.300 0.044 0.000 1.340 254 I CB 1.008 39.017 38.000 0.014 0.000 1.422 254 I HN 0.364 nan 8.210 nan 0.000 0.528 255 K N 5.730 126.149 120.400 0.032 0.000 2.368 255 K HA 0.243 4.562 4.320 -0.002 0.000 0.282 255 K C -2.170 174.441 176.600 0.018 0.000 1.035 255 K CA -1.257 55.044 56.287 0.024 0.000 0.973 255 K CB 0.462 32.971 32.500 0.015 0.000 0.957 255 K HN 0.266 nan 8.250 nan 0.000 0.474 256 P HA 0.015 nan 4.420 nan 0.000 0.267 256 P C -0.305 176.998 177.300 0.005 0.000 1.200 256 P CA -0.261 62.847 63.100 0.014 0.000 0.772 256 P CB 0.685 32.396 31.700 0.018 0.000 0.855 257 G N 0.929 109.729 108.800 0.000 0.000 2.599 257 G HA2 0.104 4.063 3.960 -0.002 0.000 0.264 257 G HA3 0.104 4.063 3.960 -0.002 0.000 0.264 257 G C -0.380 174.507 174.900 -0.021 0.000 1.200 257 G CA -0.438 44.655 45.100 -0.011 0.000 0.896 257 G HN 0.582 nan 8.290 nan 0.000 0.536 258 D N 0.554 120.936 120.400 -0.031 0.000 2.472 258 D HA 0.009 4.648 4.640 -0.002 0.000 0.237 258 D C -1.012 175.241 176.300 -0.078 0.000 1.141 258 D CA -1.087 52.886 54.000 -0.044 0.000 0.875 258 D CB 1.568 42.342 40.800 -0.043 0.000 1.192 258 D HN -0.039 nan 8.370 nan 0.000 0.450 259 P HA -0.102 nan 4.420 nan 0.000 0.221 259 P C 1.061 178.160 177.300 -0.335 0.000 1.145 259 P CA 0.938 63.956 63.100 -0.138 0.000 0.795 259 P CB 0.129 31.782 31.700 -0.078 0.000 0.775 260 R N -0.692 119.653 120.500 -0.259 0.000 2.241 260 R HA -0.001 4.338 4.340 -0.002 0.000 0.224 260 R C 2.023 178.127 176.300 -0.328 0.000 1.101 260 R CA 0.731 56.654 56.100 -0.295 0.000 0.995 260 R CB -0.670 29.570 30.300 -0.100 0.000 0.870 260 R HN 0.288 nan 8.270 nan 0.000 0.463 261 L N -0.583 120.491 121.223 -0.248 0.000 2.418 261 L HA 0.010 4.348 4.340 -0.002 0.000 0.218 261 L C 0.046 176.863 176.870 -0.089 0.000 1.125 261 L CA 0.138 54.913 54.840 -0.108 0.000 0.835 261 L CB -0.287 41.733 42.059 -0.064 0.000 0.953 261 L HN 0.355 nan 8.230 nan 0.000 0.454 262 H N -0.327 118.670 119.070 -0.121 0.000 2.770 262 H HA -0.133 4.418 4.556 -0.008 0.000 0.309 262 H C -0.195 174.856 175.328 -0.462 0.000 1.206 262 H CA 0.185 56.018 56.048 -0.359 0.000 1.147 262 H CB -1.971 27.567 29.762 -0.374 0.000 1.422 262 H HN 0.364 nan 8.280 nan 0.000 0.420 263 N N 1.577 120.204 118.700 -0.121 0.000 3.050 263 N HA 0.040 4.778 4.740 -0.002 0.000 0.289 263 N C -0.012 175.556 175.510 0.097 0.000 1.209 263 N CA 0.100 53.131 53.050 -0.032 0.000 1.154 263 N CB -0.260 38.226 38.487 -0.001 0.000 1.444 263 N HN 0.530 nan 8.380 nan 0.000 0.529 264 H N 0.656 119.749 119.070 0.039 0.000 3.004 264 H HA 0.106 4.662 4.556 0.000 0.000 0.267 264 H C 0.550 175.889 175.328 0.020 0.000 1.165 264 H CA -0.052 56.014 56.048 0.030 0.000 1.450 264 H CB 0.774 30.560 29.762 0.040 0.000 1.488 264 H HN 0.345 nan 8.280 nan 0.000 0.478 265 Q N 2.737 122.614 119.800 0.129 0.000 2.171 265 Q HA 0.213 4.551 4.340 -0.002 0.000 0.218 265 Q C 0.765 176.794 176.000 0.048 0.000 0.822 265 Q CA -0.044 55.801 55.803 0.070 0.000 0.987 265 Q CB 1.671 30.440 28.738 0.051 0.000 1.144 265 Q HN 0.949 nan 8.270 nan 0.000 0.494 266 G N 0.000 108.826 108.800 0.044 0.000 5.446 266 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 266 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 266 G CA 0.000 45.113 45.100 0.022 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925