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_D 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 0.000 176.148 176.300 -0.253 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.086 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 F N 1.708 121.710 119.950 0.087 0.000 2.556 2 F HA 0.740 5.261 4.527 -0.010 0.000 0.327 2 F C -0.254 175.595 175.800 0.081 0.000 1.059 2 F CA -0.622 57.433 58.000 0.092 0.000 0.953 2 F CB 1.698 40.761 39.000 0.105 0.000 1.227 2 F HN 0.240 nan 8.300 nan 0.000 0.478 3 K N 0.457 121.026 120.400 0.282 0.000 2.435 3 K HA 0.349 4.664 4.320 -0.008 0.000 0.251 3 K C -1.526 175.217 176.600 0.238 0.000 0.954 3 K CA -0.706 55.704 56.287 0.205 0.000 0.820 3 K CB 2.360 34.934 32.500 0.123 0.000 1.292 3 K HN 0.751 nan 8.250 nan 0.000 0.436 4 H N 0.192 119.316 119.070 0.090 0.000 2.637 4 H HA 0.386 4.938 4.556 -0.008 0.000 0.363 4 H C -1.291 174.068 175.328 0.051 0.000 1.131 4 H CA -0.174 55.915 56.048 0.069 0.000 1.183 4 H CB 2.244 32.036 29.762 0.049 0.000 1.637 4 H HN 0.534 nan 8.280 nan 0.000 0.531 5 T N 3.309 117.525 114.554 -0.564 0.000 2.856 5 T HA 0.248 4.593 4.350 -0.008 0.000 0.283 5 T C 1.119 175.386 174.700 -0.723 0.000 1.008 5 T CA -0.733 61.096 62.100 -0.452 0.000 0.997 5 T CB 0.955 69.707 68.868 -0.193 0.000 0.992 5 T HN 0.649 nan 8.240 nan 0.000 0.454 6 R N 2.253 122.561 120.500 -0.320 0.000 2.189 6 R HA 0.066 4.401 4.340 -0.008 0.000 0.223 6 R C 0.451 176.705 176.300 -0.076 0.000 1.092 6 R CA 0.753 56.784 56.100 -0.115 0.000 0.989 6 R CB -0.147 30.154 30.300 0.003 0.000 0.876 6 R HN 0.579 nan 8.270 nan 0.000 0.457 7 K N 1.503 121.847 120.400 -0.094 0.000 2.412 7 K HA 0.122 4.437 4.320 -0.008 0.000 0.281 7 K C 0.162 176.740 176.600 -0.037 0.000 1.027 7 K CA -0.089 56.167 56.287 -0.051 0.000 0.989 7 K CB 0.637 33.107 32.500 -0.049 0.000 0.935 7 K HN -0.038 nan 8.250 nan 0.000 0.475 8 L N 2.708 123.926 121.223 -0.008 0.000 2.452 8 L HA -0.018 4.318 4.340 -0.008 0.000 0.267 8 L C 2.051 178.930 176.870 0.015 0.000 1.188 8 L CA 0.053 54.906 54.840 0.023 0.000 0.821 8 L CB 0.427 42.502 42.059 0.027 0.000 1.102 8 L HN 0.761 nan 8.230 nan 0.000 0.470 9 Q N 1.437 121.279 119.800 0.070 0.000 2.096 9 Q HA -0.179 4.156 4.340 -0.008 0.000 0.204 9 Q C -0.544 175.437 176.000 -0.032 0.000 0.982 9 Q CA 1.759 57.611 55.803 0.081 0.000 0.850 9 Q CB 0.255 29.129 28.738 0.226 0.000 0.901 9 Q HN 0.580 nan 8.270 nan 0.000 0.422 10 Y N -0.465 119.667 120.300 -0.280 0.000 2.625 10 Y HA 0.276 4.821 4.550 -0.008 0.000 0.338 10 Y C -1.018 174.738 175.900 -0.240 0.000 1.123 10 Y CA -1.461 56.355 58.100 -0.475 0.000 1.046 10 Y CB 1.117 38.820 38.460 -1.262 0.000 1.299 10 Y HN -0.000 nan 8.280 nan 0.000 0.464 11 N N 2.098 120.382 118.700 -0.693 0.000 2.225 11 N HA 0.214 4.949 4.740 -0.008 0.000 0.257 11 N C -0.538 174.928 175.510 -0.073 0.000 1.252 11 N CA 1.244 54.070 53.050 -0.374 0.000 0.833 11 N CB 0.841 39.026 38.487 -0.503 0.000 1.068 11 N HN 0.689 nan 8.380 nan 0.000 0.468 12 A N 2.002 124.812 122.820 -0.017 0.000 2.897 12 A HA 0.145 4.461 4.320 -0.008 0.000 0.230 12 A C 0.090 177.713 177.584 0.066 0.000 0.896 12 A CA -0.492 51.587 52.037 0.070 0.000 1.114 12 A CB 0.198 19.271 19.000 0.122 0.000 1.230 12 A HN 0.557 nan 8.150 nan 0.000 0.481 13 K N 1.851 122.188 120.400 -0.104 0.000 2.376 13 K HA 0.580 4.895 4.320 -0.008 0.000 0.257 13 K C -3.040 173.406 176.600 -0.257 0.000 0.939 13 K CA -1.996 54.058 56.287 -0.388 0.000 0.809 13 K CB 2.487 34.623 32.500 -0.607 0.000 1.121 13 K HN 0.227 nan 8.250 nan 0.000 0.425 14 P HA 0.171 nan 4.420 nan 0.000 0.279 14 P C -0.512 176.703 177.300 -0.142 0.000 1.252 14 P CA -0.260 62.769 63.100 -0.119 0.000 0.811 14 P CB 1.026 32.695 31.700 -0.051 0.000 1.035 15 D N 0.372 120.718 120.400 -0.091 0.000 2.183 15 D HA -0.018 4.618 4.640 -0.008 0.000 0.203 15 D C 0.646 176.908 176.300 -0.062 0.000 0.969 15 D CA 1.437 55.390 54.000 -0.079 0.000 0.842 15 D CB 0.254 41.021 40.800 -0.055 0.000 0.957 15 D HN 0.373 nan 8.370 nan 0.000 0.484 16 R N -0.728 119.745 120.500 -0.045 0.000 2.740 16 R HA 0.383 4.718 4.340 -0.008 0.000 0.273 16 R C -0.456 175.840 176.300 -0.006 0.000 0.998 16 R CA -0.611 55.475 56.100 -0.023 0.000 0.900 16 R CB 2.107 32.397 30.300 -0.017 0.000 1.223 16 R HN -0.069 nan 8.270 nan 0.000 0.466 17 S N 0.258 115.965 115.700 0.011 0.000 2.585 17 S HA 0.281 4.746 4.470 -0.008 0.000 0.273 17 S C -0.261 174.352 174.600 0.021 0.000 1.339 17 S CA -0.271 57.946 58.200 0.028 0.000 1.028 17 S CB 1.047 64.270 63.200 0.039 0.000 0.906 17 S HN 0.627 nan 8.310 nan 0.000 0.528 18 D N 1.046 121.462 120.400 0.026 0.000 2.296 18 D HA 0.255 4.890 4.640 -0.008 0.000 0.224 18 D C -2.458 173.862 176.300 0.034 0.000 1.324 18 D CA -1.303 52.713 54.000 0.026 0.000 0.940 18 D CB 1.475 42.286 40.800 0.018 0.000 1.492 18 D HN 0.282 nan 8.370 nan 0.000 0.531 19 P HA 0.009 nan 4.420 nan 0.000 0.229 19 P C 1.627 178.978 177.300 0.083 0.000 1.160 19 P CA 0.046 63.179 63.100 0.054 0.000 0.777 19 P CB 0.696 32.440 31.700 0.073 0.000 0.814 20 I N -0.769 119.842 120.570 0.068 0.000 2.286 20 I HA -0.099 4.066 4.170 -0.008 0.000 0.245 20 I C 2.375 178.532 176.117 0.067 0.000 1.104 20 I CA 1.253 62.595 61.300 0.069 0.000 1.397 20 I CB -1.367 36.663 38.000 0.050 0.000 1.072 20 I HN -0.005 nan 8.210 nan 0.000 0.417 21 M N 1.277 120.908 119.600 0.052 0.000 2.229 21 M HA -0.040 4.435 4.480 -0.008 0.000 0.264 21 M C 2.258 178.596 176.300 0.063 0.000 1.063 21 M CA 1.690 57.020 55.300 0.048 0.000 1.114 21 M CB -0.505 32.114 32.600 0.031 0.000 1.387 21 M HN 0.182 nan 8.290 nan 0.000 0.420 22 A N 0.013 122.870 122.820 0.061 0.000 1.883 22 A HA -0.232 4.083 4.320 -0.008 0.000 0.217 22 A C 2.320 179.997 177.584 0.155 0.000 1.186 22 A CA 2.106 54.177 52.037 0.058 0.000 0.624 22 A CB -0.826 18.153 19.000 -0.035 0.000 0.822 22 A HN 0.598 nan 8.150 nan 0.000 0.444 23 R N -0.427 120.197 120.500 0.207 0.000 2.081 23 R HA -0.136 4.199 4.340 -0.008 0.000 0.235 23 R C 2.389 178.766 176.300 0.127 0.000 1.131 23 R CA 1.579 57.809 56.100 0.217 0.000 0.960 23 R CB -0.259 30.136 30.300 0.158 0.000 0.856 23 R HN 0.545 nan 8.270 nan 0.000 0.436 24 R N 0.198 120.756 120.500 0.097 0.000 2.081 24 R HA -0.107 4.228 4.340 -0.008 0.000 0.235 24 R C 2.348 178.698 176.300 0.082 0.000 1.131 24 R CA 1.403 57.550 56.100 0.077 0.000 0.960 24 R CB -0.405 29.933 30.300 0.063 0.000 0.856 24 R HN 0.277 nan 8.270 nan 0.000 0.436 25 L N 1.131 122.406 121.223 0.086 0.000 2.456 25 L HA -0.141 4.194 4.340 -0.008 0.000 0.224 25 L C 2.330 179.255 176.870 0.092 0.000 1.148 25 L CA 0.633 55.523 54.840 0.084 0.000 0.825 25 L CB -0.249 41.856 42.059 0.076 0.000 0.937 25 L HN 0.188 nan 8.230 nan 0.000 0.450 26 Q N -0.185 119.680 119.800 0.109 0.000 2.234 26 Q HA -0.266 4.069 4.340 -0.008 0.000 0.206 26 Q C 1.926 177.984 176.000 0.097 0.000 0.980 26 Q CA 1.290 57.157 55.803 0.107 0.000 0.869 26 Q CB -0.034 28.771 28.738 0.111 0.000 0.912 26 Q HN 0.469 nan 8.270 nan 0.000 0.436 27 E N 0.447 120.701 120.200 0.090 0.000 2.085 27 E HA -0.106 4.239 4.350 -0.008 0.000 0.194 27 E C 1.790 178.449 176.600 0.099 0.000 0.994 27 E CA 1.533 57.986 56.400 0.088 0.000 0.801 27 E CB -0.042 29.706 29.700 0.079 0.000 0.743 27 E HN 0.159 nan 8.360 nan 0.000 0.453 28 S N -0.310 115.448 115.700 0.096 0.000 2.453 28 S HA -0.042 4.423 4.470 -0.008 0.000 0.231 28 S C 1.486 176.142 174.600 0.094 0.000 1.005 28 S CA 0.667 58.927 58.200 0.100 0.000 0.949 28 S CB -0.091 63.164 63.200 0.092 0.000 0.774 28 S HN 0.229 nan 8.310 nan 0.000 0.510 29 L N 1.345 122.618 121.223 0.083 0.000 2.187 29 L HA 0.400 4.735 4.340 -0.008 0.000 0.197 29 L C 1.918 178.821 176.870 0.054 0.000 1.090 29 L CA 1.833 56.703 54.840 0.050 0.000 0.781 29 L CB -1.120 40.962 42.059 0.039 0.000 0.956 29 L HN 0.251 nan 8.230 nan 0.000 0.463 30 G N -0.853 108.022 108.800 0.125 0.000 3.277 30 G HA2 0.337 4.293 3.960 -0.008 0.000 0.243 30 G HA3 0.337 4.293 3.960 -0.008 0.000 0.243 30 G C 0.594 175.737 174.900 0.406 0.000 1.107 30 G CA 0.290 45.547 45.100 0.261 0.000 0.771 30 G HN 0.593 nan 8.290 nan 0.000 0.544 31 G N -0.829 108.114 108.800 0.239 0.000 2.562 31 G HA2 0.310 4.265 3.960 -0.008 0.000 0.275 31 G HA3 0.310 4.265 3.960 -0.008 0.000 0.275 31 G C 0.783 175.564 174.900 -0.198 0.000 1.196 31 G CA -0.041 45.106 45.100 0.079 0.000 0.908 31 G HN 0.203 nan 8.290 nan 0.000 0.524 32 Q N -0.562 118.789 119.800 -0.749 0.000 2.082 32 Q HA -0.191 4.144 4.340 -0.008 0.000 0.211 32 Q C 1.305 176.727 176.000 -0.963 0.000 1.002 32 Q CA 2.149 56.999 55.803 -1.589 0.000 0.868 32 Q CB -0.132 27.942 28.738 -1.105 0.000 0.931 32 Q HN 0.722 nan 8.270 nan 0.000 0.414 33 W N -0.028 121.135 121.300 -0.228 0.000 3.123 33 W HA 0.377 5.032 4.660 -0.007 0.000 0.383 33 W C 0.819 177.333 176.519 -0.009 0.000 1.102 33 W CA -0.479 56.810 57.345 -0.094 0.000 1.865 33 W CB 0.314 29.720 29.460 -0.090 0.000 1.111 33 W HN 0.184 nan 8.180 nan 0.000 0.621 34 G N 0.462 109.372 108.800 0.184 0.000 2.553 34 G HA2 0.006 3.961 3.960 -0.008 0.000 0.278 34 G HA3 0.006 3.961 3.960 -0.008 0.000 0.278 34 G C 0.868 175.860 174.900 0.154 0.000 1.349 34 G CA -0.207 44.995 45.100 0.169 0.000 1.037 34 G HN -0.003 nan 8.290 nan 0.000 0.508 35 E N -0.600 119.667 120.200 0.112 0.000 2.208 35 E HA -0.073 4.272 4.350 -0.008 0.000 0.193 35 E C 2.677 179.263 176.600 -0.022 0.000 0.988 35 E CA 1.209 57.660 56.400 0.085 0.000 0.828 35 E CB -0.571 29.204 29.700 0.125 0.000 0.763 35 E HN 0.408 nan 8.360 nan 0.000 0.478 36 T N 0.907 115.397 114.554 -0.107 0.000 2.821 36 T HA -0.087 4.258 4.350 -0.008 0.000 0.267 36 T C 1.946 176.554 174.700 -0.153 0.000 1.046 36 T CA 1.639 63.526 62.100 -0.354 0.000 1.139 36 T CB -0.316 68.038 68.868 -0.856 0.000 0.871 36 T HN 0.167 nan 8.240 nan 0.000 0.454 37 T N 1.243 115.944 114.554 0.244 0.000 2.720 37 T HA -0.060 4.286 4.350 -0.008 0.000 0.268 37 T C 2.262 177.005 174.700 0.072 0.000 1.037 37 T CA 1.375 63.717 62.100 0.403 0.000 1.144 37 T CB -0.838 68.248 68.868 0.363 0.000 0.864 37 T HN 0.522 nan 8.240 nan 0.000 0.444 38 G N 1.253 110.000 108.800 -0.089 0.000 2.433 38 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.216 38 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.216 38 G C 1.563 176.057 174.900 -0.677 0.000 1.186 38 G CA 1.009 45.781 45.100 -0.546 0.000 0.779 38 G HN 0.469 nan 8.290 nan 0.000 0.543 39 M N -0.193 119.232 119.600 -0.292 0.000 2.073 39 M HA -0.115 4.360 4.480 -0.008 0.000 0.258 39 M C 2.461 178.643 176.300 -0.196 0.000 1.070 39 M CA 1.879 57.054 55.300 -0.208 0.000 1.103 39 M CB -0.167 32.332 32.600 -0.170 0.000 1.321 39 M HN 0.143 nan 8.290 nan 0.000 0.405 40 M N -0.281 119.236 119.600 -0.137 0.000 2.254 40 M HA -0.077 4.398 4.480 -0.008 0.000 0.265 40 M C 2.257 178.544 176.300 -0.021 0.000 1.066 40 M CA 1.343 56.620 55.300 -0.038 0.000 1.123 40 M CB -1.379 31.282 32.600 0.101 0.000 1.388 40 M HN 0.326 nan 8.290 nan 0.000 0.425 41 S N -0.029 115.644 115.700 -0.044 0.000 2.355 41 S HA -0.105 4.360 4.470 -0.008 0.000 0.222 41 S C 1.849 176.486 174.600 0.062 0.000 1.031 41 S CA 1.051 59.261 58.200 0.016 0.000 0.993 41 S CB -0.325 62.959 63.200 0.139 0.000 0.859 41 S HN 0.357 nan 8.310 nan 0.000 0.453 42 Y N 1.782 122.083 120.300 0.001 0.000 2.200 42 Y HA 0.110 4.655 4.550 -0.009 0.000 0.290 42 Y C 2.140 177.935 175.900 -0.175 0.000 1.137 42 Y CA -0.252 57.817 58.100 -0.052 0.000 1.163 42 Y CB -1.246 37.216 38.460 0.003 0.000 0.988 42 Y HN 0.158 nan 8.280 nan 0.000 0.518 43 L N -0.920 120.194 121.223 -0.183 0.000 2.017 43 L HA -0.236 4.100 4.340 -0.008 0.000 0.208 43 L C 2.453 178.915 176.870 -0.680 0.000 1.073 43 L CA 1.604 56.044 54.840 -0.667 0.000 0.745 43 L CB -0.766 40.758 42.059 -0.891 0.000 0.894 43 L HN 0.113 nan 8.230 nan 0.000 0.432 44 S N -0.564 114.994 115.700 -0.236 0.000 2.359 44 S HA -0.257 4.208 4.470 -0.008 0.000 0.224 44 S C 1.935 176.576 174.600 0.068 0.000 1.035 44 S CA 1.411 59.641 58.200 0.050 0.000 1.018 44 S CB -0.262 62.991 63.200 0.087 0.000 0.876 44 S HN 0.447 nan 8.310 nan 0.000 0.448 45 Q N 0.259 120.073 119.800 0.024 0.000 2.084 45 Q HA -0.049 4.286 4.340 -0.008 0.000 0.202 45 Q C 2.513 178.544 176.000 0.053 0.000 0.978 45 Q CA 1.290 57.120 55.803 0.044 0.000 0.844 45 Q CB -0.506 28.260 28.738 0.046 0.000 0.898 45 Q HN 0.628 nan 8.270 nan 0.000 0.426 46 G N 0.156 108.953 108.800 -0.005 0.000 2.404 46 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.215 46 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.215 46 G C 0.772 175.737 174.900 0.109 0.000 1.174 46 G CA 0.441 45.543 45.100 0.003 0.000 0.780 46 G HN 0.296 nan 8.290 nan 0.000 0.537 47 W N 1.051 122.401 121.300 0.084 0.000 2.363 47 W HA 0.117 4.776 4.660 -0.002 0.000 0.296 47 W C 2.783 179.332 176.519 0.050 0.000 1.212 47 W CA 0.840 58.224 57.345 0.065 0.000 1.260 47 W CB -0.936 28.567 29.460 0.071 0.000 1.131 47 W HN 0.316 nan 8.180 nan 0.000 0.530 48 A N -0.383 122.594 122.820 0.262 0.000 2.206 48 A HA 0.031 4.346 4.320 -0.008 0.000 0.211 48 A C 1.280 178.932 177.584 0.113 0.000 1.158 48 A CA 0.556 52.688 52.037 0.159 0.000 0.761 48 A CB -0.491 18.581 19.000 0.120 0.000 0.801 48 A HN -0.010 nan 8.150 nan 0.000 0.473 49 S N 0.217 115.989 115.700 0.120 0.000 2.489 49 S HA 0.317 4.782 4.470 -0.008 0.000 0.277 49 S C 1.178 175.835 174.600 0.095 0.000 1.230 49 S CA 0.258 58.517 58.200 0.099 0.000 1.053 49 S CB 0.611 63.876 63.200 0.108 0.000 0.955 49 S HN 0.559 nan 8.310 nan 0.000 0.488 50 T N 1.920 116.521 114.554 0.079 0.000 3.092 50 T HA 0.389 4.734 4.350 -0.008 0.000 0.258 50 T C 0.885 175.630 174.700 0.075 0.000 1.031 50 T CA 0.022 62.163 62.100 0.070 0.000 0.925 50 T CB 0.107 69.008 68.868 0.056 0.000 1.036 50 T HN 0.569 nan 8.240 nan 0.000 0.544 51 G N 1.220 110.077 108.800 0.095 0.000 2.695 51 G HA2 0.622 4.578 3.960 -0.008 0.000 0.213 51 G HA3 0.622 4.578 3.960 -0.008 0.000 0.213 51 G C 0.049 175.013 174.900 0.106 0.000 1.406 51 G CA -0.626 44.544 45.100 0.117 0.000 1.049 51 G HN 0.600 nan 8.290 nan 0.000 0.573 52 A N -0.493 122.405 122.820 0.131 0.000 2.546 52 A HA 0.270 4.585 4.320 -0.008 0.000 0.243 52 A C 1.418 178.985 177.584 -0.029 0.000 1.063 52 A CA 0.142 52.197 52.037 0.030 0.000 0.757 52 A CB 0.157 19.138 19.000 -0.031 0.000 0.991 52 A HN 0.569 nan 8.150 nan 0.000 0.503 53 E N 1.941 122.108 120.200 -0.055 0.000 2.160 53 E HA -0.199 4.146 4.350 -0.008 0.000 0.195 53 E C 1.762 178.292 176.600 -0.117 0.000 0.991 53 E CA 1.412 57.780 56.400 -0.052 0.000 0.810 53 E CB -0.098 29.578 29.700 -0.039 0.000 0.742 53 E HN 0.839 nan 8.360 nan 0.000 0.466 54 K N -0.066 120.173 120.400 -0.269 0.000 2.074 54 K HA -0.202 4.114 4.320 -0.008 0.000 0.209 54 K C 1.862 178.291 176.600 -0.284 0.000 1.048 54 K CA 1.547 57.611 56.287 -0.371 0.000 0.926 54 K CB -0.072 32.029 32.500 -0.665 0.000 0.713 54 K HN 0.096 nan 8.250 nan 0.000 0.444 55 Y N 0.334 120.661 120.300 0.046 0.000 2.301 55 Y HA 0.054 4.599 4.550 -0.009 0.000 0.295 55 Y C 2.243 178.173 175.900 0.051 0.000 1.119 55 Y CA 0.662 58.796 58.100 0.057 0.000 1.162 55 Y CB -0.532 37.969 38.460 0.068 0.000 1.046 55 Y HN 0.008 nan 8.280 nan 0.000 0.538 56 K N 0.705 121.194 120.400 0.148 0.000 2.032 56 K HA -0.257 4.058 4.320 -0.008 0.000 0.209 56 K C 1.736 178.379 176.600 0.071 0.000 1.048 56 K CA 2.184 58.535 56.287 0.106 0.000 0.927 56 K CB -0.332 32.221 32.500 0.089 0.000 0.712 56 K HN 0.252 nan 8.250 nan 0.000 0.441 57 D N 0.222 120.648 120.400 0.042 0.000 2.117 57 D HA -0.180 4.455 4.640 -0.008 0.000 0.197 57 D C 1.964 178.281 176.300 0.028 0.000 0.987 57 D CA 0.791 54.805 54.000 0.025 0.000 0.829 57 D CB -0.033 40.768 40.800 0.001 0.000 0.961 57 D HN 0.196 nan 8.370 nan 0.000 0.460 58 L N 0.173 121.423 121.223 0.046 0.000 2.012 58 L HA -0.107 4.228 4.340 -0.008 0.000 0.210 58 L C 2.172 179.075 176.870 0.055 0.000 1.073 58 L CA 1.550 56.416 54.840 0.044 0.000 0.748 58 L CB -0.548 41.571 42.059 0.101 0.000 0.891 58 L HN 0.188 nan 8.230 nan 0.000 0.431 59 L N -1.399 119.882 121.223 0.097 0.000 2.046 59 L HA -0.245 4.090 4.340 -0.008 0.000 0.208 59 L C 2.466 179.365 176.870 0.048 0.000 1.077 59 L CA 1.360 56.252 54.840 0.086 0.000 0.747 59 L CB -0.562 41.542 42.059 0.076 0.000 0.896 59 L HN 0.299 nan 8.230 nan 0.000 0.432 60 L N -0.854 120.377 121.223 0.012 0.000 2.093 60 L HA -0.179 4.156 4.340 -0.008 0.000 0.208 60 L C 2.237 179.122 176.870 0.024 0.000 1.085 60 L CA 0.791 55.622 54.840 -0.014 0.000 0.755 60 L CB -0.648 41.402 42.059 -0.015 0.000 0.904 60 L HN 0.251 nan 8.230 nan 0.000 0.435 61 D N -0.167 120.245 120.400 0.019 0.000 2.104 61 D HA -0.161 4.475 4.640 -0.008 0.000 0.194 61 D C 2.172 178.481 176.300 0.015 0.000 0.994 61 D CA 1.953 55.964 54.000 0.018 0.000 0.830 61 D CB -0.210 40.588 40.800 -0.003 0.000 0.959 61 D HN 0.266 nan 8.370 nan 0.000 0.452 62 T N -0.286 114.259 114.554 -0.015 0.000 2.857 62 T HA -0.007 4.339 4.350 -0.008 0.000 0.266 62 T C 2.007 176.780 174.700 0.122 0.000 1.048 62 T CA 1.197 63.261 62.100 -0.061 0.000 1.139 62 T CB -0.551 68.170 68.868 -0.246 0.000 0.874 62 T HN 0.226 nan 8.240 nan 0.000 0.455 63 G N 1.465 110.384 108.800 0.198 0.000 2.442 63 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.219 63 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.219 63 G C 1.684 176.625 174.900 0.068 0.000 1.141 63 G CA 1.464 46.652 45.100 0.148 0.000 0.763 63 G HN 0.453 nan 8.290 nan 0.000 0.554 64 T N 0.184 114.802 114.554 0.106 0.000 2.777 64 T HA -0.055 4.290 4.350 -0.008 0.000 0.266 64 T C 2.089 176.833 174.700 0.073 0.000 1.040 64 T CA 1.390 63.584 62.100 0.157 0.000 1.141 64 T CB -0.123 68.881 68.868 0.226 0.000 0.868 64 T HN 0.536 nan 8.240 nan 0.000 0.444 65 E N 0.813 121.033 120.200 0.033 0.000 2.085 65 E HA -0.202 4.143 4.350 -0.008 0.000 0.194 65 E C 2.065 178.522 176.600 -0.238 0.000 0.994 65 E CA 1.031 57.403 56.400 -0.048 0.000 0.801 65 E CB 0.063 29.760 29.700 -0.005 0.000 0.743 65 E HN 0.341 nan 8.360 nan 0.000 0.453 66 E N 0.156 120.264 120.200 -0.155 0.000 2.204 66 E HA -0.199 4.146 4.350 -0.008 0.000 0.195 66 E C 2.061 178.612 176.600 -0.081 0.000 0.990 66 E CA 1.052 57.358 56.400 -0.157 0.000 0.821 66 E CB -0.259 29.428 29.700 -0.022 0.000 0.750 66 E HN 0.508 nan 8.360 nan 0.000 0.477 67 M N 0.310 119.877 119.600 -0.055 0.000 2.159 67 M HA -0.124 4.351 4.480 -0.008 0.000 0.263 67 M C 2.394 178.711 176.300 0.028 0.000 1.063 67 M CA 1.585 56.863 55.300 -0.036 0.000 1.110 67 M CB -0.364 32.209 32.600 -0.046 0.000 1.374 67 M HN 0.055 nan 8.290 nan 0.000 0.411 68 A N -0.271 122.577 122.820 0.048 0.000 1.933 68 A HA -0.177 4.138 4.320 -0.008 0.000 0.218 68 A C 1.705 179.444 177.584 0.258 0.000 1.175 68 A CA 1.528 53.651 52.037 0.143 0.000 0.628 68 A CB -1.184 17.917 19.000 0.168 0.000 0.814 68 A HN 0.599 nan 8.150 nan 0.000 0.444 69 H N -1.348 117.806 119.070 0.140 0.000 2.395 69 H HA -0.049 4.503 4.556 -0.008 0.000 0.299 69 H C 2.128 177.509 175.328 0.089 0.000 1.070 69 H CA 0.772 56.905 56.048 0.142 0.000 1.356 69 H CB 0.024 29.881 29.762 0.159 0.000 1.401 69 H HN 0.291 nan 8.280 nan 0.000 0.524 70 V N 1.277 121.287 119.914 0.160 0.000 2.282 70 V HA -0.308 3.807 4.120 -0.008 0.000 0.249 70 V C 2.383 178.512 176.094 0.058 0.000 1.057 70 V CA 2.256 64.591 62.300 0.058 0.000 1.032 70 V CB -0.461 31.345 31.823 -0.028 0.000 0.645 70 V HN 0.504 nan 8.190 nan 0.000 0.447 71 E N -0.555 119.691 120.200 0.076 0.000 2.077 71 E HA -0.249 4.096 4.350 -0.008 0.000 0.193 71 E C 2.251 178.905 176.600 0.091 0.000 0.989 71 E CA 1.622 58.066 56.400 0.074 0.000 0.800 71 E CB -0.148 29.617 29.700 0.109 0.000 0.746 71 E HN 0.569 nan 8.360 nan 0.000 0.452 72 M N 0.302 119.981 119.600 0.133 0.000 2.086 72 M HA -0.170 4.305 4.480 -0.008 0.000 0.261 72 M C 2.160 178.526 176.300 0.110 0.000 1.067 72 M CA 1.070 56.450 55.300 0.132 0.000 1.116 72 M CB -0.118 32.581 32.600 0.166 0.000 1.348 72 M HN 0.214 nan 8.290 nan 0.000 0.407 73 I N -0.404 120.228 120.570 0.104 0.000 2.252 73 I HA -0.201 3.964 4.170 -0.008 0.000 0.245 73 I C 2.427 178.577 176.117 0.056 0.000 1.102 73 I CA 1.349 62.699 61.300 0.083 0.000 1.385 73 I CB -1.562 36.487 38.000 0.082 0.000 1.064 73 I HN 0.229 nan 8.210 nan 0.000 0.414 74 S N 0.739 116.460 115.700 0.035 0.000 2.365 74 S HA -0.197 4.269 4.470 -0.008 0.000 0.225 74 S C 2.078 176.671 174.600 -0.012 0.000 1.039 74 S CA 2.165 60.364 58.200 -0.002 0.000 1.033 74 S CB -0.481 62.706 63.200 -0.021 0.000 0.887 74 S HN 0.495 nan 8.310 nan 0.000 0.447 75 T N 2.003 116.563 114.554 0.010 0.000 2.708 75 T HA -0.112 4.233 4.350 -0.008 0.000 0.266 75 T C 1.855 176.597 174.700 0.069 0.000 1.037 75 T CA 1.675 63.770 62.100 -0.009 0.000 1.146 75 T CB -0.351 68.547 68.868 0.051 0.000 0.865 75 T HN 0.291 nan 8.240 nan 0.000 0.435 76 M N 0.995 120.678 119.600 0.138 0.000 2.108 76 M HA 0.013 4.488 4.480 -0.008 0.000 0.261 76 M C 1.896 178.267 176.300 0.118 0.000 1.066 76 M CA 1.500 56.906 55.300 0.178 0.000 1.107 76 M CB -0.675 31.998 32.600 0.123 0.000 1.356 76 M HN 0.234 nan 8.290 nan 0.000 0.406 77 I N -0.443 120.156 120.570 0.048 0.000 2.179 77 I HA -0.215 3.951 4.170 -0.008 0.000 0.242 77 I C 2.412 178.496 176.117 -0.055 0.000 1.088 77 I CA 1.394 62.688 61.300 -0.010 0.000 1.357 77 I CB -1.240 36.744 38.000 -0.026 0.000 1.051 77 I HN 0.515 nan 8.210 nan 0.000 0.409 78 G N -0.008 108.748 108.800 -0.075 0.000 2.446 78 G HA2 -0.284 3.672 3.960 -0.008 0.000 0.217 78 G HA3 -0.284 3.672 3.960 -0.008 0.000 0.217 78 G C 1.487 176.341 174.900 -0.077 0.000 1.168 78 G CA 0.750 45.775 45.100 -0.125 0.000 0.771 78 G HN 0.252 nan 8.290 nan 0.000 0.551 79 Y N 0.543 120.824 120.300 -0.032 0.000 2.181 79 Y HA 0.025 4.570 4.550 -0.008 0.000 0.288 79 Y C 2.801 178.686 175.900 -0.025 0.000 1.146 79 Y CA 0.819 58.905 58.100 -0.023 0.000 1.164 79 Y CB -0.434 38.016 38.460 -0.016 0.000 0.982 79 Y HN 0.071 nan 8.280 nan 0.000 0.515 80 L N -0.787 120.519 121.223 0.138 0.000 2.265 80 L HA -0.201 4.134 4.340 -0.008 0.000 0.215 80 L C 1.742 178.626 176.870 0.024 0.000 1.117 80 L CA 0.924 55.802 54.840 0.063 0.000 0.782 80 L CB -0.401 41.682 42.059 0.039 0.000 0.914 80 L HN 0.258 nan 8.230 nan 0.000 0.441 81 L N -0.860 120.355 121.223 -0.013 0.000 2.591 81 L HA 0.039 4.374 4.340 -0.008 0.000 0.228 81 L C 0.679 177.558 176.870 0.015 0.000 1.133 81 L CA -0.151 54.667 54.840 -0.036 0.000 0.880 81 L CB -0.158 41.821 42.059 -0.134 0.000 1.033 81 L HN 0.176 nan 8.230 nan 0.000 0.450 82 E N 1.237 121.461 120.200 0.041 0.000 2.465 82 E HA -0.108 4.237 4.350 -0.008 0.000 0.260 82 E C -0.098 176.541 176.600 0.064 0.000 0.980 82 E CA 0.166 56.601 56.400 0.057 0.000 0.927 82 E CB 0.249 29.998 29.700 0.082 0.000 0.934 82 E HN 0.164 nan 8.360 nan 0.000 0.459 83 D N -0.211 120.236 120.400 0.078 0.000 3.059 83 D HA -0.209 4.426 4.640 -0.008 0.000 0.220 83 D C -0.199 176.156 176.300 0.093 0.000 1.169 83 D CA 1.093 55.143 54.000 0.083 0.000 0.902 83 D CB -1.387 39.445 40.800 0.053 0.000 1.116 83 D HN 0.529 nan 8.370 nan 0.000 0.417 84 A N 0.922 123.814 122.820 0.120 0.000 2.462 84 A HA 0.438 4.753 4.320 -0.008 0.000 0.243 84 A C -1.714 175.979 177.584 0.181 0.000 1.076 84 A CA -0.624 51.491 52.037 0.130 0.000 0.773 84 A CB 0.302 19.378 19.000 0.127 0.000 1.010 84 A HN -0.016 nan 8.150 nan 0.000 0.493 85 P HA 0.320 nan 4.420 nan 0.000 0.275 85 P C -0.465 176.914 177.300 0.130 0.000 1.227 85 P CA 0.147 63.258 63.100 0.018 0.000 0.781 85 P CB 0.506 32.202 31.700 -0.006 0.000 0.906 86 F N -0.360 119.605 119.950 0.025 0.000 3.031 86 F HA 0.596 5.119 4.527 -0.007 0.000 0.365 86 F C 0.111 175.923 175.800 0.020 0.000 1.128 86 F CA -0.291 57.725 58.000 0.027 0.000 1.068 86 F CB 0.140 39.159 39.000 0.032 0.000 1.280 86 F HN 0.466 nan 8.300 nan 0.000 0.529 87 G N 0.161 108.801 108.800 -0.267 0.000 2.663 87 G HA2 0.469 4.424 3.960 -0.008 0.000 0.299 87 G HA3 0.469 4.424 3.960 -0.008 0.000 0.299 87 G C -2.576 172.243 174.900 -0.135 0.000 1.372 87 G CA -1.184 43.845 45.100 -0.117 0.000 0.781 87 G HN -0.316 nan 8.290 nan 0.000 0.491 88 P HA -0.085 nan 4.420 nan 0.000 0.217 88 P C 1.389 178.641 177.300 -0.080 0.000 1.148 88 P CA 1.417 64.482 63.100 -0.058 0.000 0.828 88 P CB 0.338 32.020 31.700 -0.030 0.000 0.783 89 E N -0.239 119.896 120.200 -0.109 0.000 2.110 89 E HA -0.204 4.141 4.350 -0.008 0.000 0.193 89 E C 1.306 177.832 176.600 -0.124 0.000 0.988 89 E CA 1.146 57.482 56.400 -0.106 0.000 0.804 89 E CB -0.281 29.353 29.700 -0.111 0.000 0.745 89 E HN 0.241 nan 8.360 nan 0.000 0.458 90 D N 0.597 120.886 120.400 -0.184 0.000 2.117 90 D HA -0.148 4.487 4.640 -0.008 0.000 0.198 90 D C 2.172 178.416 176.300 -0.092 0.000 0.982 90 D CA 0.807 54.713 54.000 -0.157 0.000 0.828 90 D CB -0.138 40.528 40.800 -0.223 0.000 0.967 90 D HN 0.313 nan 8.370 nan 0.000 0.464 91 L N 0.783 121.959 121.223 -0.079 0.000 2.141 91 L HA -0.115 4.221 4.340 -0.008 0.000 0.209 91 L C 2.573 179.419 176.870 -0.039 0.000 1.094 91 L CA 0.829 55.641 54.840 -0.047 0.000 0.763 91 L CB -0.317 41.720 42.059 -0.036 0.000 0.908 91 L HN -0.026 nan 8.230 nan 0.000 0.437 92 K N 0.740 121.114 120.400 -0.044 0.000 2.057 92 K HA -0.229 4.086 4.320 -0.008 0.000 0.207 92 K C 2.344 178.925 176.600 -0.031 0.000 1.049 92 K CA 1.312 57.579 56.287 -0.033 0.000 0.931 92 K CB -0.017 32.463 32.500 -0.034 0.000 0.714 92 K HN 0.109 nan 8.250 nan 0.000 0.440 93 R N 0.064 120.540 120.500 -0.040 0.000 2.073 93 R HA -0.133 4.202 4.340 -0.008 0.000 0.234 93 R C -0.211 176.073 176.300 -0.026 0.000 1.134 93 R CA 1.899 57.979 56.100 -0.034 0.000 0.952 93 R CB 0.115 30.390 30.300 -0.042 0.000 0.850 93 R HN 0.123 nan 8.270 nan 0.000 0.433 94 D N -1.692 118.691 120.400 -0.028 0.000 2.337 94 D HA 0.185 4.820 4.640 -0.008 0.000 0.238 94 D C -2.257 174.032 176.300 -0.019 0.000 1.331 94 D CA -1.957 52.031 54.000 -0.020 0.000 0.967 94 D CB 1.806 42.595 40.800 -0.018 0.000 1.382 94 D HN -0.115 nan 8.370 nan 0.000 0.549 95 P HA -0.122 nan 4.420 nan 0.000 0.221 95 P C 1.367 178.662 177.300 -0.008 0.000 1.145 95 P CA 0.899 63.992 63.100 -0.012 0.000 0.795 95 P CB 0.168 31.863 31.700 -0.010 0.000 0.775 96 S N -0.976 114.721 115.700 -0.006 0.000 2.500 96 S HA -0.084 4.381 4.470 -0.008 0.000 0.239 96 S C 1.675 176.275 174.600 -0.000 0.000 0.989 96 S CA 0.723 58.922 58.200 -0.002 0.000 0.951 96 S CB -1.496 61.703 63.200 -0.002 0.000 0.759 96 S HN 0.129 nan 8.310 nan 0.000 0.523 97 L N 0.674 121.895 121.223 -0.003 0.000 2.551 97 L HA 0.147 4.482 4.340 -0.008 0.000 0.228 97 L C 2.890 179.763 176.870 0.005 0.000 1.153 97 L CA 0.541 55.381 54.840 0.000 0.000 0.851 97 L CB -0.678 41.376 42.059 -0.008 0.000 0.959 97 L HN 0.457 nan 8.230 nan 0.000 0.451 98 A N 0.081 122.903 122.820 0.003 0.000 1.940 98 A HA -0.211 4.104 4.320 -0.008 0.000 0.219 98 A C 2.383 179.975 177.584 0.015 0.000 1.176 98 A CA 2.391 54.432 52.037 0.008 0.000 0.631 98 A CB -0.759 18.244 19.000 0.005 0.000 0.814 98 A HN 0.358 nan 8.150 nan 0.000 0.446 99 T N -0.261 114.301 114.554 0.014 0.000 2.746 99 T HA -0.124 4.221 4.350 -0.008 0.000 0.267 99 T C 2.020 176.734 174.700 0.024 0.000 1.039 99 T CA 1.929 64.039 62.100 0.017 0.000 1.142 99 T CB -0.572 68.305 68.868 0.014 0.000 0.866 99 T HN 0.569 nan 8.240 nan 0.000 0.444 100 T N 2.345 116.914 114.554 0.025 0.000 2.684 100 T HA -0.040 4.305 4.350 -0.008 0.000 0.267 100 T C 2.079 176.806 174.700 0.046 0.000 1.036 100 T CA 1.236 63.356 62.100 0.035 0.000 1.148 100 T CB -0.395 68.493 68.868 0.033 0.000 0.863 100 T HN 0.317 nan 8.240 nan 0.000 0.436 101 M N 0.914 120.540 119.600 0.043 0.000 2.108 101 M HA -0.088 4.387 4.480 -0.008 0.000 0.261 101 M C 2.796 179.127 176.300 0.051 0.000 1.066 101 M CA 1.581 56.914 55.300 0.055 0.000 1.107 101 M CB -0.505 32.122 32.600 0.045 0.000 1.356 101 M HN 0.313 nan 8.290 nan 0.000 0.406 102 A N 0.246 123.089 122.820 0.038 0.000 1.978 102 A HA -0.071 4.244 4.320 -0.008 0.000 0.220 102 A C 2.247 179.853 177.584 0.037 0.000 1.170 102 A CA 1.907 53.964 52.037 0.033 0.000 0.636 102 A CB -1.242 17.773 19.000 0.025 0.000 0.810 102 A HN 0.584 nan 8.150 nan 0.000 0.448 103 G N -1.729 107.096 108.800 0.041 0.000 2.939 103 G HA2 0.318 4.273 3.960 -0.008 0.000 0.210 103 G HA3 0.318 4.273 3.960 -0.008 0.000 0.210 103 G C 0.662 175.596 174.900 0.057 0.000 1.160 103 G CA -0.230 44.897 45.100 0.044 0.000 0.770 103 G HN 0.437 nan 8.290 nan 0.000 0.543 104 M N 0.672 120.315 119.600 0.071 0.000 2.202 104 M HA 0.189 4.664 4.480 -0.008 0.000 0.316 104 M C -0.242 176.099 176.300 0.069 0.000 1.138 104 M CA -0.544 54.815 55.300 0.100 0.000 1.151 104 M CB 0.877 33.552 32.600 0.126 0.000 1.422 104 M HN -0.101 nan 8.290 nan 0.000 0.471 105 D N 2.002 122.436 120.400 0.058 0.000 2.338 105 D HA 0.149 4.784 4.640 -0.008 0.000 0.255 105 D C -1.884 174.417 176.300 0.002 0.000 1.237 105 D CA -1.839 52.130 54.000 -0.053 0.000 0.883 105 D CB 1.088 41.694 40.800 -0.324 0.000 1.087 105 D HN 0.180 nan 8.370 nan 0.000 0.485 106 P HA -0.118 nan 4.420 nan 0.000 0.218 106 P C 0.659 177.977 177.300 0.030 0.000 1.146 106 P CA 1.028 64.150 63.100 0.037 0.000 0.813 106 P CB 0.297 32.011 31.700 0.023 0.000 0.778 107 E N -2.032 118.168 120.200 0.001 0.000 2.358 107 E HA -0.141 4.204 4.350 -0.008 0.000 0.195 107 E C 1.724 178.397 176.600 0.121 0.000 1.010 107 E CA 0.312 56.718 56.400 0.010 0.000 0.856 107 E CB -0.463 29.236 29.700 -0.001 0.000 0.795 107 E HN 0.526 nan 8.360 nan 0.000 0.504 108 H N 0.374 119.510 119.070 0.110 0.000 2.319 108 H HA -0.148 4.403 4.556 -0.008 0.000 0.297 108 H C 2.645 178.001 175.328 0.046 0.000 1.097 108 H CA 1.718 57.836 56.048 0.116 0.000 1.285 108 H CB 0.216 30.022 29.762 0.074 0.000 1.368 108 H HN 0.151 nan 8.280 nan 0.000 0.495 109 S N 0.298 116.064 115.700 0.111 0.000 2.341 109 S HA -0.105 4.360 4.470 -0.008 0.000 0.216 109 S C 2.127 176.651 174.600 -0.126 0.000 1.034 109 S CA 0.774 58.921 58.200 -0.087 0.000 0.964 109 S CB -0.554 62.563 63.200 -0.139 0.000 0.882 109 S HN 0.228 nan 8.310 nan 0.000 0.469 110 L N 1.800 122.980 121.223 -0.073 0.000 2.046 110 L HA 0.110 4.446 4.340 -0.008 0.000 0.208 110 L C 2.362 179.155 176.870 -0.128 0.000 1.077 110 L CA 1.552 56.339 54.840 -0.089 0.000 0.747 110 L CB -0.604 41.427 42.059 -0.046 0.000 0.896 110 L HN 0.286 nan 8.230 nan 0.000 0.432 111 V N -1.263 118.542 119.914 -0.182 0.000 2.500 111 V HA -0.094 4.022 4.120 -0.008 0.000 0.243 111 V C 1.969 177.805 176.094 -0.430 0.000 1.039 111 V CA 1.278 63.358 62.300 -0.366 0.000 1.053 111 V CB -0.605 30.883 31.823 -0.558 0.000 0.695 111 V HN 0.501 nan 8.190 nan 0.000 0.463 112 H N -0.262 118.802 119.070 -0.010 0.000 2.652 112 H HA 0.325 4.876 4.556 -0.009 0.000 0.274 112 H C 1.770 177.075 175.328 -0.040 0.000 1.021 112 H CA 0.727 56.771 56.048 -0.007 0.000 1.187 112 H CB 0.607 30.393 29.762 0.041 0.000 1.505 112 H HN 0.477 nan 8.280 nan 0.000 0.530 113 G N 1.910 110.704 108.800 -0.009 0.000 2.272 113 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.280 113 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.280 113 G C 0.429 175.287 174.900 -0.070 0.000 1.067 113 G CA 0.293 45.345 45.100 -0.080 0.000 0.902 113 G HN 0.523 nan 8.290 nan 0.000 0.500 114 L N -2.113 119.081 121.223 -0.047 0.000 3.550 114 L HA -0.191 4.144 4.340 -0.008 0.000 0.523 114 L C 0.167 177.004 176.870 -0.055 0.000 1.312 114 L CA 0.829 55.643 54.840 -0.044 0.000 0.864 114 L CB -1.512 40.518 42.059 -0.049 0.000 1.592 114 L HN 0.631 nan 8.230 nan 0.000 0.859 115 N N -0.407 118.284 118.700 -0.015 0.000 2.571 115 N HA 0.731 5.466 4.740 -0.008 0.000 0.273 115 N C -0.075 175.393 175.510 -0.070 0.000 1.340 115 N CA -0.013 53.005 53.050 -0.054 0.000 0.789 115 N CB 1.666 40.143 38.487 -0.017 0.000 1.514 115 N HN 0.225 nan 8.380 nan 0.000 0.499 116 A N 0.515 123.265 122.820 -0.116 0.000 2.466 116 A HA 0.379 4.694 4.320 -0.008 0.000 0.238 116 A C 0.700 178.126 177.584 -0.264 0.000 1.074 116 A CA 0.036 52.018 52.037 -0.091 0.000 0.774 116 A CB -0.084 18.873 19.000 -0.073 0.000 1.015 116 A HN 0.652 nan 8.150 nan 0.000 0.498 117 S N 0.288 115.857 115.700 -0.218 0.000 2.747 117 S HA 0.565 5.030 4.470 -0.008 0.000 0.300 117 S C -0.068 174.456 174.600 -0.127 0.000 1.121 117 S CA -0.517 57.447 58.200 -0.393 0.000 0.995 117 S CB 1.064 64.138 63.200 -0.210 0.000 1.113 117 S HN 1.026 nan 8.310 nan 0.000 0.547 118 L N 1.702 122.887 121.223 -0.063 0.000 2.912 118 L HA 0.509 4.844 4.340 -0.008 0.000 0.240 118 L C -0.746 176.191 176.870 0.111 0.000 1.262 118 L CA -0.116 54.733 54.840 0.016 0.000 1.058 118 L CB -1.209 40.854 42.059 0.005 0.000 1.383 118 L HN 0.543 nan 8.230 nan 0.000 0.512 119 N N -0.517 118.236 118.700 0.089 0.000 2.525 119 N HA 0.322 5.057 4.740 -0.008 0.000 0.288 119 N C -0.272 175.308 175.510 0.116 0.000 1.242 119 N CA -0.585 52.535 53.050 0.118 0.000 0.905 119 N CB 0.760 39.292 38.487 0.075 0.000 1.258 119 N HN 0.185 nan 8.380 nan 0.000 0.551 120 N N -0.257 118.516 118.700 0.120 0.000 2.366 120 N HA 0.285 5.021 4.740 -0.008 0.000 0.277 120 N C -2.169 173.375 175.510 0.056 0.000 1.275 120 N CA -1.169 51.940 53.050 0.098 0.000 0.964 120 N CB -0.603 37.945 38.487 0.101 0.000 1.167 120 N HN 0.129 nan 8.380 nan 0.000 0.568 121 P HA -0.023 nan 4.420 nan 0.000 0.221 121 P C 0.026 177.332 177.300 0.010 0.000 1.145 121 P CA 1.212 64.332 63.100 0.033 0.000 0.795 121 P CB 0.076 31.805 31.700 0.047 0.000 0.775 122 N N -1.547 117.165 118.700 0.020 0.000 2.268 122 N HA 0.131 4.866 4.740 -0.008 0.000 0.204 122 N C 1.203 176.718 175.510 0.009 0.000 1.124 122 N CA 0.795 53.853 53.050 0.013 0.000 0.838 122 N CB -0.031 38.469 38.487 0.022 0.000 0.994 122 N HN 0.082 nan 8.380 nan 0.000 0.489 123 G N 0.193 108.997 108.800 0.007 0.000 2.162 123 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.260 123 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.260 123 G C 0.253 175.173 174.900 0.033 0.000 0.976 123 G CA 0.246 45.352 45.100 0.012 0.000 0.655 123 G HN 0.584 nan 8.290 nan 0.000 0.533 124 A N 0.235 123.082 122.820 0.045 0.000 2.404 124 A HA 0.814 5.129 4.320 -0.008 0.000 0.273 124 A C 1.008 178.638 177.584 0.077 0.000 1.144 124 A CA 0.898 52.964 52.037 0.048 0.000 0.806 124 A CB 0.408 19.441 19.000 0.055 0.000 1.080 124 A HN 2.103 nan 8.150 nan 0.000 0.509 125 A N 2.704 125.555 122.820 0.053 0.000 2.540 125 A HA 0.309 4.625 4.320 -0.008 0.000 0.239 125 A C 0.110 177.752 177.584 0.098 0.000 1.061 125 A CA -0.199 51.887 52.037 0.082 0.000 0.758 125 A CB -0.210 18.815 19.000 0.041 0.000 0.991 125 A HN 1.093 nan 8.150 nan 0.000 0.502 126 W N 3.323 124.644 121.300 0.036 0.000 2.231 126 W HA 0.330 4.983 4.660 -0.011 0.000 0.341 126 W C 0.328 176.765 176.519 -0.137 0.000 1.298 126 W CA 1.332 58.710 57.345 0.055 0.000 1.266 126 W CB 0.323 29.837 29.460 0.091 0.000 1.172 126 W HN 0.905 nan 8.180 nan 0.000 0.568 127 N N 2.948 120.921 118.700 -1.211 0.000 2.416 127 N HA 0.570 5.305 4.740 -0.008 0.000 0.276 127 N C -0.144 174.446 175.510 -1.534 0.000 1.261 127 N CA -0.333 52.096 53.050 -1.036 0.000 0.790 127 N CB 1.294 39.372 38.487 -0.681 0.000 1.554 127 N HN 0.369 nan 8.380 nan 0.000 0.481 128 A N 0.230 122.566 122.820 -0.806 0.000 2.121 128 A HA 0.114 4.429 4.320 -0.008 0.000 0.218 128 A C 1.858 179.175 177.584 -0.445 0.000 1.154 128 A CA 1.361 53.085 52.037 -0.521 0.000 0.679 128 A CB -1.431 17.475 19.000 -0.156 0.000 0.795 128 A HN 0.849 nan 8.150 nan 0.000 0.458 129 G N -1.647 106.843 108.800 -0.517 0.000 2.498 129 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.219 129 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.219 129 G C 1.135 175.857 174.900 -0.298 0.000 1.119 129 G CA 0.872 45.749 45.100 -0.372 0.000 0.766 129 G HN 0.561 nan 8.290 nan 0.000 0.552 130 Y N 0.066 120.082 120.300 -0.474 0.000 2.561 130 Y HA 0.214 4.760 4.550 -0.007 0.000 0.291 130 Y C 1.302 177.069 175.900 -0.222 0.000 1.141 130 Y CA -1.067 56.777 58.100 -0.427 0.000 1.303 130 Y CB -0.381 37.738 38.460 -0.568 0.000 1.015 130 Y HN -0.081 nan 8.280 nan 0.000 0.547 131 V N 0.462 120.342 119.914 -0.056 0.000 2.481 131 V HA 0.318 4.433 4.120 -0.008 0.000 0.286 131 V C 0.209 176.184 176.094 -0.198 0.000 1.042 131 V CA -0.566 61.722 62.300 -0.019 0.000 0.928 131 V CB 1.611 33.467 31.823 0.055 0.000 0.986 131 V HN 0.002 nan 8.190 nan 0.000 0.462 132 T N 3.436 117.722 114.554 -0.447 0.000 2.812 132 T HA 0.554 4.899 4.350 -0.008 0.000 0.282 132 T C -0.398 174.075 174.700 -0.379 0.000 0.990 132 T CA -0.498 61.243 62.100 -0.597 0.000 0.960 132 T CB 1.251 69.349 68.868 -1.284 0.000 0.948 132 T HN 0.833 nan 8.240 nan 0.000 0.438 133 S N 0.861 116.435 115.700 -0.209 0.000 2.571 133 S HA 0.314 4.779 4.470 -0.008 0.000 0.238 133 S C 0.816 175.365 174.600 -0.084 0.000 1.153 133 S CA -0.694 57.443 58.200 -0.106 0.000 1.141 133 S CB 1.006 64.189 63.200 -0.028 0.000 1.133 133 S HN 0.612 nan 8.310 nan 0.000 0.464 134 S N 1.711 117.358 115.700 -0.089 0.000 2.503 134 S HA 0.492 4.958 4.470 -0.008 0.000 0.215 134 S C 1.665 176.236 174.600 -0.048 0.000 1.003 134 S CA 0.658 58.815 58.200 -0.072 0.000 0.910 134 S CB -0.251 62.901 63.200 -0.081 0.000 0.790 134 S HN 2.209 nan 8.310 nan 0.000 0.514 135 G N 1.499 110.277 108.800 -0.037 0.000 2.234 135 G HA2 -0.233 3.723 3.960 -0.008 0.000 0.235 135 G HA3 -0.233 3.723 3.960 -0.008 0.000 0.235 135 G C -0.095 174.775 174.900 -0.051 0.000 0.997 135 G CA 0.079 45.162 45.100 -0.028 0.000 0.623 135 G HN 0.683 nan 8.290 nan 0.000 0.514 136 N N 0.700 119.358 118.700 -0.070 0.000 2.446 136 N HA 0.497 5.232 4.740 -0.008 0.000 0.265 136 N C 1.342 176.796 175.510 -0.094 0.000 0.975 136 N CA -0.562 52.423 53.050 -0.107 0.000 0.928 136 N CB 1.193 39.613 38.487 -0.112 0.000 1.160 136 N HN 0.155 nan 8.380 nan 0.000 0.495 137 L N 2.780 123.940 121.223 -0.105 0.000 2.395 137 L HA -0.003 4.332 4.340 -0.008 0.000 0.218 137 L C 1.896 178.706 176.870 -0.100 0.000 1.130 137 L CA 0.320 55.108 54.840 -0.087 0.000 0.826 137 L CB 0.089 42.107 42.059 -0.068 0.000 0.941 137 L HN 0.365 nan 8.230 nan 0.000 0.451 138 V N 0.293 120.140 119.914 -0.112 0.000 2.307 138 V HA -0.265 3.850 4.120 -0.008 0.000 0.245 138 V C 2.807 178.878 176.094 -0.038 0.000 1.045 138 V CA 1.876 64.137 62.300 -0.066 0.000 1.024 138 V CB -0.959 30.835 31.823 -0.048 0.000 0.651 138 V HN 0.471 nan 8.190 nan 0.000 0.449 139 A N 0.217 123.014 122.820 -0.040 0.000 1.877 139 A HA -0.238 4.077 4.320 -0.008 0.000 0.216 139 A C 1.953 179.552 177.584 0.025 0.000 1.186 139 A CA 2.143 54.177 52.037 -0.005 0.000 0.620 139 A CB -0.650 18.338 19.000 -0.019 0.000 0.822 139 A HN 0.541 nan 8.150 nan 0.000 0.443 140 D N -0.810 119.587 120.400 -0.005 0.000 2.234 140 D HA -0.052 4.583 4.640 -0.008 0.000 0.205 140 D C 1.936 178.247 176.300 0.020 0.000 0.962 140 D CA 0.725 54.742 54.000 0.028 0.000 0.855 140 D CB -0.248 40.538 40.800 -0.024 0.000 0.951 140 D HN 0.244 nan 8.370 nan 0.000 0.500 141 M N 0.238 119.805 119.600 -0.055 0.000 2.175 141 M HA -0.041 4.434 4.480 -0.008 0.000 0.264 141 M C 2.010 178.275 176.300 -0.058 0.000 1.063 141 M CA 1.064 56.295 55.300 -0.114 0.000 1.119 141 M CB -0.613 31.937 32.600 -0.084 0.000 1.377 141 M HN 0.014 nan 8.290 nan 0.000 0.415 142 R N -0.780 119.723 120.500 0.004 0.000 2.081 142 R HA -0.173 4.163 4.340 -0.008 0.000 0.235 142 R C 2.129 178.459 176.300 0.050 0.000 1.131 142 R CA 1.587 57.703 56.100 0.027 0.000 0.960 142 R CB -0.692 29.633 30.300 0.042 0.000 0.856 142 R HN 0.269 nan 8.270 nan 0.000 0.436 143 F N 2.420 122.352 119.950 -0.030 0.000 2.161 143 F HA -0.207 4.317 4.527 -0.006 0.000 0.300 143 F C 1.693 177.501 175.800 0.015 0.000 1.089 143 F CA 1.498 59.514 58.000 0.026 0.000 1.282 143 F CB -0.130 38.903 39.000 0.054 0.000 1.010 143 F HN -0.036 nan 8.300 nan 0.000 0.485 144 N N 0.413 119.075 118.700 -0.064 0.000 2.188 144 N HA -0.133 4.602 4.740 -0.008 0.000 0.184 144 N C 2.078 177.477 175.510 -0.184 0.000 1.018 144 N CA 1.584 54.454 53.050 -0.300 0.000 0.858 144 N CB -0.776 37.019 38.487 -1.153 0.000 0.989 144 N HN 0.264 nan 8.380 nan 0.000 0.426 145 V N 0.903 120.759 119.914 -0.096 0.000 2.332 145 V HA -0.169 3.946 4.120 -0.008 0.000 0.248 145 V C 2.424 178.457 176.094 -0.102 0.000 1.055 145 V CA 1.164 63.470 62.300 0.010 0.000 1.038 145 V CB -0.524 31.310 31.823 0.020 0.000 0.651 145 V HN 0.064 nan 8.190 nan 0.000 0.450 146 V N -0.251 119.533 119.914 -0.217 0.000 2.343 146 V HA -0.219 3.896 4.120 -0.008 0.000 0.247 146 V C 2.697 178.447 176.094 -0.573 0.000 1.051 146 V CA 1.917 63.983 62.300 -0.389 0.000 1.036 146 V CB -0.822 30.759 31.823 -0.403 0.000 0.654 146 V HN 0.415 nan 8.190 nan 0.000 0.451 147 R N 0.336 120.533 120.500 -0.505 0.000 2.083 147 R HA -0.157 4.178 4.340 -0.008 0.000 0.237 147 R C 2.181 178.433 176.300 -0.079 0.000 1.137 147 R CA 1.705 57.651 56.100 -0.256 0.000 0.951 147 R CB -0.501 29.761 30.300 -0.064 0.000 0.851 147 R HN 0.545 nan 8.270 nan 0.000 0.434 148 E N -0.223 119.992 120.200 0.024 0.000 2.208 148 E HA -0.032 4.313 4.350 -0.008 0.000 0.193 148 E C 1.973 178.555 176.600 -0.030 0.000 0.988 148 E CA 0.741 57.201 56.400 0.100 0.000 0.828 148 E CB 0.031 29.865 29.700 0.223 0.000 0.763 148 E HN 0.240 nan 8.360 nan 0.000 0.478 149 S N 1.185 116.807 115.700 -0.130 0.000 2.357 149 S HA -0.088 4.377 4.470 -0.008 0.000 0.221 149 S C 1.752 176.216 174.600 -0.226 0.000 1.031 149 S CA 0.731 58.832 58.200 -0.165 0.000 0.982 149 S CB 0.002 63.087 63.200 -0.192 0.000 0.853 149 S HN 0.214 nan 8.310 nan 0.000 0.458 150 E N 1.765 121.723 120.200 -0.403 0.000 2.077 150 E HA -0.044 4.302 4.350 -0.008 0.000 0.193 150 E C 2.335 178.818 176.600 -0.195 0.000 0.989 150 E CA 1.063 57.185 56.400 -0.463 0.000 0.800 150 E CB -0.492 28.515 29.700 -1.155 0.000 0.746 150 E HN 0.470 nan 8.360 nan 0.000 0.452 151 A N 1.541 124.303 122.820 -0.097 0.000 1.877 151 A HA -0.189 4.126 4.320 -0.008 0.000 0.216 151 A C 2.239 179.826 177.584 0.004 0.000 1.186 151 A CA 1.712 53.767 52.037 0.029 0.000 0.620 151 A CB -0.508 18.552 19.000 0.100 0.000 0.822 151 A HN 0.119 nan 8.150 nan 0.000 0.443 152 R N -0.906 119.578 120.500 -0.026 0.000 2.115 152 R HA -0.084 4.251 4.340 -0.008 0.000 0.230 152 R C 2.012 178.287 176.300 -0.041 0.000 1.111 152 R CA 1.291 57.369 56.100 -0.037 0.000 0.976 152 R CB -0.356 29.912 30.300 -0.054 0.000 0.870 152 R HN 0.454 nan 8.270 nan 0.000 0.445 153 L N 1.273 122.462 121.223 -0.056 0.000 2.012 153 L HA -0.214 4.122 4.340 -0.008 0.000 0.210 153 L C 1.967 178.829 176.870 -0.013 0.000 1.073 153 L CA 1.849 56.661 54.840 -0.046 0.000 0.748 153 L CB -0.395 41.622 42.059 -0.071 0.000 0.891 153 L HN 0.221 nan 8.230 nan 0.000 0.431 154 Q N -1.276 118.525 119.800 0.000 0.000 2.084 154 Q HA -0.165 4.170 4.340 -0.008 0.000 0.202 154 Q C 2.189 178.215 176.000 0.043 0.000 0.978 154 Q CA 1.827 57.649 55.803 0.032 0.000 0.844 154 Q CB -0.284 28.488 28.738 0.056 0.000 0.898 154 Q HN 0.470 nan 8.270 nan 0.000 0.426 155 V N 0.561 120.496 119.914 0.036 0.000 2.343 155 V HA -0.267 3.848 4.120 -0.008 0.000 0.247 155 V C 2.170 178.301 176.094 0.062 0.000 1.051 155 V CA 1.942 64.270 62.300 0.047 0.000 1.036 155 V CB -0.523 31.314 31.823 0.022 0.000 0.654 155 V HN 0.301 nan 8.190 nan 0.000 0.451 156 S N -0.417 115.298 115.700 0.026 0.000 2.368 156 S HA -0.204 4.261 4.470 -0.008 0.000 0.225 156 S C 2.095 176.745 174.600 0.083 0.000 1.030 156 S CA 1.547 59.762 58.200 0.025 0.000 0.999 156 S CB -0.312 62.873 63.200 -0.024 0.000 0.844 156 S HN 0.547 nan 8.310 nan 0.000 0.459 157 R N 0.772 121.309 120.500 0.061 0.000 2.081 157 R HA 0.018 4.353 4.340 -0.008 0.000 0.235 157 R C 2.266 178.618 176.300 0.086 0.000 1.131 157 R CA 1.127 57.267 56.100 0.067 0.000 0.960 157 R CB -0.611 29.716 30.300 0.045 0.000 0.856 157 R HN 0.340 nan 8.270 nan 0.000 0.436 158 L N -0.541 120.734 121.223 0.087 0.000 2.081 158 L HA -0.254 4.081 4.340 -0.008 0.000 0.212 158 L C 2.364 179.290 176.870 0.092 0.000 1.080 158 L CA 1.362 56.250 54.840 0.081 0.000 0.754 158 L CB -0.540 41.566 42.059 0.079 0.000 0.893 158 L HN 0.220 nan 8.230 nan 0.000 0.433 159 Y N 0.279 120.586 120.300 0.012 0.000 2.207 159 Y HA -0.272 4.273 4.550 -0.008 0.000 0.287 159 Y C 2.439 178.345 175.900 0.009 0.000 1.156 159 Y CA 1.791 59.897 58.100 0.009 0.000 1.182 159 Y CB 0.017 38.478 38.460 0.002 0.000 0.979 159 Y HN 0.056 nan 8.280 nan 0.000 0.521 160 S N -0.184 115.593 115.700 0.129 0.000 2.631 160 S HA 0.099 4.565 4.470 -0.008 0.000 0.217 160 S C 1.127 175.730 174.600 0.006 0.000 0.958 160 S CA 0.300 58.534 58.200 0.058 0.000 0.920 160 S CB -0.179 63.081 63.200 0.099 0.000 0.776 160 S HN 0.468 nan 8.310 nan 0.000 0.517 161 M N 0.688 120.286 119.600 -0.004 0.000 2.356 161 M HA 0.191 4.666 4.480 -0.008 0.000 0.262 161 M C 0.433 176.719 176.300 -0.025 0.000 1.097 161 M CA 0.217 55.515 55.300 -0.003 0.000 0.991 161 M CB 1.048 33.660 32.600 0.020 0.000 1.450 161 M HN 0.050 nan 8.290 nan 0.000 0.495 162 T N -0.585 113.928 114.554 -0.069 0.000 2.889 162 T HA 0.293 4.639 4.350 -0.008 0.000 0.315 162 T C -0.407 174.214 174.700 -0.132 0.000 1.291 162 T CA -0.464 61.588 62.100 -0.081 0.000 1.028 162 T CB 1.738 70.563 68.868 -0.072 0.000 1.235 162 T HN 0.246 nan 8.240 nan 0.000 0.491 163 E N 0.988 121.127 120.200 -0.100 0.000 2.498 163 E HA 0.107 4.453 4.350 -0.008 0.000 0.203 163 E C -0.377 176.164 176.600 -0.098 0.000 1.013 163 E CA -0.266 56.068 56.400 -0.110 0.000 0.927 163 E CB 0.473 30.133 29.700 -0.067 0.000 1.012 163 E HN 0.512 nan 8.360 nan 0.000 0.482 164 D N 1.736 122.083 120.400 -0.087 0.000 2.358 164 D HA -0.044 4.591 4.640 -0.008 0.000 0.258 164 D C 0.769 177.026 176.300 -0.072 0.000 1.223 164 D CA 0.273 54.233 54.000 -0.065 0.000 0.886 164 D CB 0.982 41.753 40.800 -0.048 0.000 1.120 164 D HN -0.043 nan 8.370 nan 0.000 0.482 165 E N 2.642 122.810 120.200 -0.053 0.000 2.274 165 E HA -0.055 4.290 4.350 -0.008 0.000 0.194 165 E C 1.787 178.378 176.600 -0.014 0.000 0.996 165 E CA 0.396 56.775 56.400 -0.035 0.000 0.840 165 E CB -0.048 29.640 29.700 -0.019 0.000 0.772 165 E HN 0.724 nan 8.360 nan 0.000 0.491 166 G N 0.932 109.715 108.800 -0.029 0.000 2.404 166 G HA2 -0.183 3.773 3.960 -0.008 0.000 0.215 166 G HA3 -0.183 3.773 3.960 -0.008 0.000 0.215 166 G C 1.818 176.716 174.900 -0.003 0.000 1.174 166 G CA 0.756 45.838 45.100 -0.031 0.000 0.780 166 G HN 0.184 nan 8.290 nan 0.000 0.537 167 V N 0.799 120.706 119.914 -0.011 0.000 2.295 167 V HA -0.189 3.926 4.120 -0.008 0.000 0.246 167 V C 2.911 179.030 176.094 0.042 0.000 1.049 167 V CA 2.059 64.368 62.300 0.014 0.000 1.024 167 V CB -0.519 31.302 31.823 -0.005 0.000 0.648 167 V HN 0.295 nan 8.190 nan 0.000 0.447 168 R N -0.079 120.425 120.500 0.007 0.000 2.096 168 R HA -0.194 4.141 4.340 -0.008 0.000 0.235 168 R C 2.143 178.544 176.300 0.168 0.000 1.127 168 R CA 1.754 57.886 56.100 0.053 0.000 0.968 168 R CB -0.476 29.765 30.300 -0.098 0.000 0.861 168 R HN 0.597 nan 8.270 nan 0.000 0.440 169 D N 0.681 121.163 120.400 0.137 0.000 2.104 169 D HA -0.209 4.426 4.640 -0.008 0.000 0.194 169 D C 1.878 178.344 176.300 0.277 0.000 0.994 169 D CA 1.304 55.423 54.000 0.199 0.000 0.830 169 D CB 0.000 40.898 40.800 0.163 0.000 0.959 169 D HN 0.077 nan 8.370 nan 0.000 0.452 170 M N -0.329 119.414 119.600 0.239 0.000 2.080 170 M HA -0.159 4.317 4.480 -0.008 0.000 0.260 170 M C 2.035 178.447 176.300 0.186 0.000 1.068 170 M CA 1.316 56.771 55.300 0.259 0.000 1.109 170 M CB -0.107 32.601 32.600 0.180 0.000 1.342 170 M HN 0.125 nan 8.290 nan 0.000 0.405 171 L N -0.069 121.247 121.223 0.155 0.000 2.083 171 L HA -0.242 4.093 4.340 -0.008 0.000 0.209 171 L C 2.366 179.284 176.870 0.079 0.000 1.083 171 L CA 1.373 56.290 54.840 0.129 0.000 0.752 171 L CB -0.745 41.431 42.059 0.196 0.000 0.899 171 L HN 0.310 nan 8.230 nan 0.000 0.433 172 K N -0.476 119.988 120.400 0.107 0.000 2.097 172 K HA -0.201 4.114 4.320 -0.008 0.000 0.206 172 K C 2.060 178.617 176.600 -0.071 0.000 1.049 172 K CA 1.485 57.781 56.287 0.014 0.000 0.933 172 K CB -0.249 32.291 32.500 0.066 0.000 0.717 172 K HN 0.118 nan 8.250 nan 0.000 0.442 173 F N 1.790 121.584 119.950 -0.261 0.000 2.113 173 F HA -0.139 4.382 4.527 -0.008 0.000 0.297 173 F C 1.735 177.344 175.800 -0.319 0.000 1.103 173 F CA 1.283 59.012 58.000 -0.453 0.000 1.248 173 F CB -0.192 38.249 39.000 -0.931 0.000 0.999 173 F HN -0.134 nan 8.300 nan 0.000 0.475 174 L N -0.129 120.945 121.223 -0.249 0.000 2.083 174 L HA -0.240 4.095 4.340 -0.008 0.000 0.209 174 L C 2.514 179.201 176.870 -0.305 0.000 1.083 174 L CA 1.090 55.727 54.840 -0.339 0.000 0.752 174 L CB -0.880 41.085 42.059 -0.158 0.000 0.899 174 L HN 0.239 nan 8.230 nan 0.000 0.433 175 L N -0.188 120.906 121.223 -0.214 0.000 2.013 175 L HA -0.257 4.078 4.340 -0.008 0.000 0.212 175 L C 2.893 179.612 176.870 -0.251 0.000 1.073 175 L CA 1.419 56.144 54.840 -0.192 0.000 0.753 175 L CB -0.731 41.230 42.059 -0.163 0.000 0.890 175 L HN 0.278 nan 8.230 nan 0.000 0.432 176 A N -0.498 122.129 122.820 -0.322 0.000 1.898 176 A HA -0.156 4.159 4.320 -0.008 0.000 0.216 176 A C 2.330 179.664 177.584 -0.417 0.000 1.181 176 A CA 1.138 52.974 52.037 -0.334 0.000 0.620 176 A CB -0.330 18.466 19.000 -0.339 0.000 0.819 176 A HN 0.235 nan 8.150 nan 0.000 0.442 177 R N 0.171 120.313 120.500 -0.598 0.000 2.092 177 R HA -0.086 4.249 4.340 -0.008 0.000 0.231 177 R C 1.771 177.662 176.300 -0.680 0.000 1.119 177 R CA 1.566 57.262 56.100 -0.673 0.000 0.970 177 R CB -0.821 29.068 30.300 -0.685 0.000 0.864 177 R HN 0.749 nan 8.270 nan 0.000 0.440 178 E N -0.367 119.593 120.200 -0.401 0.000 2.150 178 E HA -0.089 4.256 4.350 -0.008 0.000 0.193 178 E C 1.703 178.212 176.600 -0.153 0.000 0.985 178 E CA 1.309 57.588 56.400 -0.202 0.000 0.814 178 E CB -0.029 29.618 29.700 -0.089 0.000 0.752 178 E HN 0.250 nan 8.360 nan 0.000 0.466 179 T N 0.907 115.348 114.554 -0.188 0.000 2.674 179 T HA -0.236 4.109 4.350 -0.008 0.000 0.265 179 T C 1.877 176.495 174.700 -0.137 0.000 1.039 179 T CA 1.686 63.701 62.100 -0.141 0.000 1.150 179 T CB -0.219 68.562 68.868 -0.146 0.000 0.864 179 T HN 0.104 nan 8.240 nan 0.000 0.427 180 Q N 0.736 120.416 119.800 -0.201 0.000 2.096 180 Q HA -0.155 4.180 4.340 -0.008 0.000 0.204 180 Q C 1.848 177.784 176.000 -0.108 0.000 0.982 180 Q CA 1.959 57.666 55.803 -0.161 0.000 0.850 180 Q CB -0.531 28.093 28.738 -0.191 0.000 0.901 180 Q HN 0.793 nan 8.270 nan 0.000 0.422 181 H N -0.721 118.230 119.070 -0.198 0.000 2.357 181 H HA -0.056 4.495 4.556 -0.007 0.000 0.301 181 H C 2.188 177.380 175.328 -0.226 0.000 1.082 181 H CA 0.967 56.816 56.048 -0.333 0.000 1.342 181 H CB 0.181 29.858 29.762 -0.142 0.000 1.389 181 H HN 0.400 nan 8.280 nan 0.000 0.511 182 Q N 0.638 120.477 119.800 0.065 0.000 2.077 182 Q HA -0.177 4.158 4.340 -0.008 0.000 0.206 182 Q C 2.432 178.448 176.000 0.028 0.000 0.989 182 Q CA 1.392 57.239 55.803 0.074 0.000 0.853 182 Q CB -0.053 28.697 28.738 0.021 0.000 0.907 182 Q HN 0.480 nan 8.270 nan 0.000 0.418 183 L N 0.579 121.784 121.223 -0.030 0.000 2.056 183 L HA -0.240 4.095 4.340 -0.008 0.000 0.207 183 L C 2.792 179.637 176.870 -0.042 0.000 1.078 183 L CA 1.464 56.285 54.840 -0.031 0.000 0.749 183 L CB -0.593 41.438 42.059 -0.046 0.000 0.901 183 L HN 0.374 nan 8.230 nan 0.000 0.433 184 Q N -0.503 119.224 119.800 -0.123 0.000 2.079 184 Q HA -0.206 4.129 4.340 -0.008 0.000 0.200 184 Q C 2.099 178.055 176.000 -0.073 0.000 0.974 184 Q CA 1.623 57.332 55.803 -0.156 0.000 0.840 184 Q CB -0.502 28.065 28.738 -0.285 0.000 0.898 184 Q HN 0.298 nan 8.270 nan 0.000 0.430 185 F N 1.019 120.950 119.950 -0.031 0.000 2.259 185 F HA 0.056 4.579 4.527 -0.008 0.000 0.298 185 F C 2.277 178.055 175.800 -0.036 0.000 1.088 185 F CA 0.750 58.717 58.000 -0.054 0.000 1.358 185 F CB -0.437 38.511 39.000 -0.087 0.000 1.040 185 F HN 0.036 nan 8.300 nan 0.000 0.505 186 M N -0.456 119.228 119.600 0.141 0.000 2.117 186 M HA -0.197 4.278 4.480 -0.008 0.000 0.262 186 M C 2.247 178.580 176.300 0.055 0.000 1.065 186 M CA 1.486 56.831 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 -0.119 nan 8.290 nan 0.000 0.408 187 K N 1.025 121.457 120.400 0.053 0.000 2.026 187 K HA -0.055 4.260 4.320 -0.008 0.000 0.208 187 K C 1.823 178.466 176.600 0.071 0.000 1.048 187 K CA 1.908 58.227 56.287 0.055 0.000 0.929 187 K CB -0.592 31.938 32.500 0.049 0.000 0.713 187 K HN 0.248 nan 8.250 nan 0.000 0.439 188 A N 0.778 123.650 122.820 0.086 0.000 1.877 188 A HA -0.254 4.061 4.320 -0.008 0.000 0.216 188 A C 2.243 179.765 177.584 -0.104 0.000 1.186 188 A CA 1.986 54.024 52.037 0.002 0.000 0.620 188 A CB -0.817 18.198 19.000 0.026 0.000 0.822 188 A HN 0.612 nan 8.150 nan 0.000 0.443 189 Q N -0.354 119.430 119.800 -0.027 0.000 2.045 189 Q HA -0.299 4.036 4.340 -0.008 0.000 0.206 189 Q C 2.132 178.128 176.000 -0.008 0.000 0.991 189 Q CA 2.268 58.057 55.803 -0.023 0.000 0.851 189 Q CB -0.290 28.456 28.738 0.013 0.000 0.911 189 Q HN 0.797 nan 8.270 nan 0.000 0.418 190 E N -0.048 120.160 120.200 0.013 0.000 2.058 190 E HA -0.246 4.099 4.350 -0.008 0.000 0.194 190 E C 1.783 178.397 176.600 0.024 0.000 0.997 190 E CA 1.563 57.977 56.400 0.023 0.000 0.801 190 E CB -0.018 29.699 29.700 0.029 0.000 0.746 190 E HN 0.501 nan 8.360 nan 0.000 0.450 191 E N 0.232 120.449 120.200 0.029 0.000 2.072 191 E HA -0.165 4.180 4.350 -0.008 0.000 0.191 191 E C 2.331 178.949 176.600 0.030 0.000 0.985 191 E CA 0.981 57.413 56.400 0.053 0.000 0.801 191 E CB -0.042 29.743 29.700 0.142 0.000 0.750 191 E HN 0.325 nan 8.360 nan 0.000 0.452 192 L N 0.853 122.065 121.223 -0.018 0.000 2.093 192 L HA -0.157 4.178 4.340 -0.008 0.000 0.208 192 L C 2.252 179.199 176.870 0.129 0.000 1.085 192 L CA 1.055 55.931 54.840 0.060 0.000 0.755 192 L CB -0.235 41.809 42.059 -0.026 0.000 0.904 192 L HN 0.093 nan 8.230 nan 0.000 0.435 193 E N -0.048 120.191 120.200 0.066 0.000 2.077 193 E HA -0.280 4.065 4.350 -0.008 0.000 0.193 193 E C 2.039 178.669 176.600 0.051 0.000 0.989 193 E CA 1.257 57.699 56.400 0.069 0.000 0.800 193 E CB -0.001 29.726 29.700 0.045 0.000 0.746 193 E HN 0.448 nan 8.360 nan 0.000 0.452 194 E N 1.244 121.460 120.200 0.026 0.000 2.110 194 E HA -0.233 4.112 4.350 -0.008 0.000 0.193 194 E C 2.036 178.618 176.600 -0.031 0.000 0.988 194 E CA 1.151 57.554 56.400 0.005 0.000 0.804 194 E CB 0.117 29.821 29.700 0.006 0.000 0.745 194 E HN 0.027 nan 8.360 nan 0.000 0.458 195 K N -0.910 119.445 120.400 -0.075 0.000 2.007 195 K HA -0.135 4.180 4.320 -0.008 0.000 0.206 195 K C 1.439 177.863 176.600 -0.295 0.000 1.047 195 K CA 1.386 57.527 56.287 -0.244 0.000 0.937 195 K CB -0.047 32.202 32.500 -0.418 0.000 0.718 195 K HN 0.163 nan 8.250 nan 0.000 0.438 196 Y N -0.681 119.626 120.300 0.013 0.000 2.507 196 Y HA 0.315 4.861 4.550 -0.007 0.000 0.263 196 Y C 0.721 176.627 175.900 0.011 0.000 1.093 196 Y CA 0.459 58.566 58.100 0.011 0.000 1.285 196 Y CB 1.434 39.897 38.460 0.005 0.000 1.115 196 Y HN 0.302 nan 8.280 nan 0.000 0.533 197 G N -0.197 108.688 108.800 0.141 0.000 2.375 197 G HA2 -0.098 3.857 3.960 -0.008 0.000 0.663 197 G HA3 -0.098 3.857 3.960 -0.008 0.000 0.663 197 G C -0.318 174.628 174.900 0.078 0.000 1.391 197 G CA -0.447 44.707 45.100 0.091 0.000 0.949 197 G HN -0.004 nan 8.290 nan 0.000 0.646 198 I N 0.270 120.874 120.570 0.057 0.000 2.928 198 I HA 0.239 4.404 4.170 -0.008 0.000 0.266 198 I C 0.896 177.040 176.117 0.045 0.000 1.234 198 I CA -0.009 61.321 61.300 0.049 0.000 1.483 198 I CB -0.119 37.907 38.000 0.044 0.000 1.097 198 I HN 0.429 nan 8.210 nan 0.000 0.455 199 I N 1.063 121.661 120.570 0.045 0.000 2.359 199 I HA 0.234 4.399 4.170 -0.008 0.000 0.294 199 I C -0.183 175.953 176.117 0.031 0.000 0.987 199 I CA -0.603 60.717 61.300 0.035 0.000 1.225 199 I CB 1.142 39.162 38.000 0.033 0.000 1.366 199 I HN -0.388 nan 8.210 nan 0.000 0.466 200 V N 7.867 127.792 119.914 0.018 0.000 2.439 200 V HA 0.359 4.474 4.120 -0.008 0.000 0.282 200 V C -1.785 174.307 176.094 -0.004 0.000 1.039 200 V CA -1.206 61.095 62.300 0.003 0.000 0.913 200 V CB 1.194 33.014 31.823 -0.005 0.000 0.983 200 V HN 0.676 nan 8.190 nan 0.000 0.460 201 P HA 0.311 nan 4.420 nan 0.000 0.276 201 P C 0.841 178.148 177.300 0.013 0.000 1.244 201 P CA -0.326 62.763 63.100 -0.019 0.000 0.801 201 P CB 0.877 32.558 31.700 -0.031 0.000 1.006 202 G N 0.603 109.425 108.800 0.036 0.000 2.920 202 G HA2 -0.044 3.911 3.960 -0.008 0.000 0.208 202 G HA3 -0.044 3.911 3.960 -0.008 0.000 0.208 202 G C 0.109 175.048 174.900 0.064 0.000 1.159 202 G CA -0.062 45.079 45.100 0.068 0.000 0.784 202 G HN 0.629 nan 8.290 nan 0.000 0.535 203 D N -0.641 119.788 120.400 0.049 0.000 2.670 203 D HA 0.152 4.787 4.640 -0.008 0.000 0.255 203 D C 1.172 177.488 176.300 0.028 0.000 1.286 203 D CA -0.364 53.663 54.000 0.044 0.000 0.830 203 D CB 0.246 41.076 40.800 0.050 0.000 1.065 203 D HN 0.129 nan 8.370 nan 0.000 0.486 204 M N -0.292 119.323 119.600 0.025 0.000 2.414 204 M HA 0.190 4.665 4.480 -0.008 0.000 0.357 204 M C 1.463 177.775 176.300 0.021 0.000 1.059 204 M CA -0.107 55.202 55.300 0.015 0.000 0.959 204 M CB 0.789 33.392 32.600 0.006 0.000 1.522 204 M HN 0.021 nan 8.290 nan 0.000 0.551 205 K N 1.397 121.816 120.400 0.032 0.000 2.097 205 K HA -0.145 4.170 4.320 -0.008 0.000 0.206 205 K C 1.877 178.499 176.600 0.038 0.000 1.049 205 K CA 1.386 57.698 56.287 0.042 0.000 0.933 205 K CB 0.268 32.797 32.500 0.048 0.000 0.717 205 K HN 0.214 nan 8.250 nan 0.000 0.442 206 E N 0.875 121.092 120.200 0.029 0.000 2.072 206 E HA -0.182 4.163 4.350 -0.008 0.000 0.191 206 E C 1.952 178.565 176.600 0.021 0.000 0.985 206 E CA 1.201 57.617 56.400 0.027 0.000 0.801 206 E CB -0.053 29.660 29.700 0.022 0.000 0.750 206 E HN 0.406 nan 8.360 nan 0.000 0.452 207 I N 1.672 122.245 120.570 0.006 0.000 2.252 207 I HA -0.203 3.963 4.170 -0.008 0.000 0.245 207 I C 1.454 177.535 176.117 -0.060 0.000 1.102 207 I CA 0.651 61.939 61.300 -0.021 0.000 1.385 207 I CB -0.304 37.681 38.000 -0.025 0.000 1.064 207 I HN 0.161 nan 8.210 nan 0.000 0.414 208 E N 1.701 121.882 120.200 -0.031 0.000 2.404 208 E HA -0.070 4.275 4.350 -0.008 0.000 0.261 208 E C -0.432 176.184 176.600 0.026 0.000 1.074 208 E CA -0.329 56.048 56.400 -0.037 0.000 0.917 208 E CB 0.309 30.025 29.700 0.027 0.000 0.965 208 E HN 0.222 nan 8.360 nan 0.000 0.433 209 H N 2.461 121.605 119.070 0.122 0.000 3.224 209 H HA 0.055 4.607 4.556 -0.008 0.000 0.265 209 H C 0.380 175.784 175.328 0.127 0.000 1.461 209 H CA -0.310 55.828 56.048 0.150 0.000 1.509 209 H CB 0.288 30.221 29.762 0.284 0.000 1.686 209 H HN 0.502 nan 8.280 nan 0.000 0.514 210 S N 2.198 118.002 115.700 0.174 0.000 2.440 210 S HA -0.195 4.271 4.470 -0.008 0.000 0.238 210 S C 1.929 176.555 174.600 0.043 0.000 1.010 210 S CA 1.241 59.509 58.200 0.114 0.000 0.972 210 S CB 0.078 63.324 63.200 0.076 0.000 0.774 210 S HN 0.779 nan 8.310 nan 0.000 0.501 211 E N 0.248 120.381 120.200 -0.110 0.000 2.333 211 E HA -0.134 4.211 4.350 -0.008 0.000 0.198 211 E C 0.630 177.005 176.600 -0.376 0.000 1.007 211 E CA 0.971 57.180 56.400 -0.318 0.000 0.845 211 E CB -0.346 29.019 29.700 -0.558 0.000 0.766 211 E HN 0.579 nan 8.360 nan 0.000 0.507 212 F N 1.252 121.268 119.950 0.109 0.000 2.678 212 F HA 0.190 4.712 4.527 -0.008 0.000 0.305 212 F C 2.057 177.920 175.800 0.106 0.000 1.090 212 F CA 0.189 58.249 58.000 0.100 0.000 1.272 212 F CB 0.623 39.679 39.000 0.093 0.000 1.060 212 F HN 0.062 nan 8.300 nan 0.000 0.576 213 S N -1.545 114.307 115.700 0.254 0.000 2.527 213 S HA -0.075 4.390 4.470 -0.008 0.000 0.222 213 S C 0.774 175.362 174.600 -0.021 0.000 0.985 213 S CA 0.853 59.149 58.200 0.161 0.000 0.921 213 S CB -0.532 62.782 63.200 0.190 0.000 0.772 213 S HN 0.449 nan 8.310 nan 0.000 0.529 214 H N -0.085 119.071 119.070 0.143 0.000 2.750 214 H HA 0.488 5.039 4.556 -0.008 0.000 0.252 214 H C -0.931 174.548 175.328 0.252 0.000 1.176 214 H CA -0.375 55.782 56.048 0.183 0.000 0.987 214 H CB 0.842 30.644 29.762 0.066 0.000 1.810 214 H HN 0.185 nan 8.280 nan 0.000 0.630 215 V N 1.964 122.037 119.914 0.266 0.000 2.364 215 V HA 0.135 4.250 4.120 -0.008 0.000 0.272 215 V C 0.224 176.402 176.094 0.141 0.000 1.036 215 V CA -0.690 61.735 62.300 0.209 0.000 0.880 215 V CB 1.650 33.582 31.823 0.182 0.000 0.991 215 V HN 0.272 nan 8.190 nan 0.000 0.460 216 L N 6.428 127.719 121.223 0.114 0.000 2.361 216 L HA 0.414 4.750 4.340 -0.008 0.000 0.278 216 L C -0.001 176.822 176.870 -0.078 0.000 1.113 216 L CA 0.300 55.147 54.840 0.011 0.000 0.849 216 L CB 0.559 42.649 42.059 0.052 0.000 1.155 216 L HN 0.612 nan 8.230 nan 0.000 0.452 217 M N 4.785 124.351 119.600 -0.056 0.000 2.101 217 M HA 0.212 4.687 4.480 -0.008 0.000 0.340 217 M C -0.297 175.901 176.300 -0.170 0.000 1.057 217 M CA -0.464 54.745 55.300 -0.152 0.000 0.984 217 M CB 1.211 33.820 32.600 0.015 0.000 1.560 217 M HN 0.441 nan 8.290 nan 0.000 0.435 218 N N 2.487 120.958 118.700 -0.380 0.000 2.739 218 N HA 0.150 4.885 4.740 -0.008 0.000 0.266 218 N C -0.291 175.071 175.510 -0.248 0.000 1.168 218 N CA 0.180 53.094 53.050 -0.226 0.000 1.055 218 N CB -0.012 38.315 38.487 -0.266 0.000 1.393 218 N HN 0.450 nan 8.380 nan 0.000 0.514 219 F N -0.137 119.789 119.950 -0.040 0.000 2.664 219 F HA 0.207 4.729 4.527 -0.008 0.000 0.296 219 F C 1.484 177.279 175.800 -0.009 0.000 1.125 219 F CA 0.084 58.067 58.000 -0.029 0.000 1.444 219 F CB 0.251 39.232 39.000 -0.032 0.000 1.114 219 F HN 0.249 nan 8.300 nan 0.000 0.576 220 S N 0.240 116.032 115.700 0.153 0.000 2.472 220 S HA 0.173 4.639 4.470 -0.008 0.000 0.303 220 S C 0.614 175.257 174.600 0.072 0.000 1.099 220 S CA -0.784 57.476 58.200 0.101 0.000 1.077 220 S CB 0.796 64.050 63.200 0.090 0.000 1.031 220 S HN 0.313 nan 8.310 nan 0.000 0.487 221 D N 3.289 123.723 120.400 0.056 0.000 2.378 221 D HA 0.085 4.720 4.640 -0.008 0.000 0.227 221 D C 0.953 177.284 176.300 0.053 0.000 1.012 221 D CA 0.052 54.081 54.000 0.047 0.000 0.905 221 D CB -0.773 40.048 40.800 0.035 0.000 0.895 221 D HN 0.518 nan 8.370 nan 0.000 0.532 222 G N 0.951 109.785 108.800 0.057 0.000 2.554 222 G HA2 0.195 4.150 3.960 -0.008 0.000 0.238 222 G HA3 0.195 4.150 3.960 -0.008 0.000 0.238 222 G C 0.363 175.308 174.900 0.076 0.000 1.259 222 G CA 0.030 45.163 45.100 0.056 0.000 0.843 222 G HN 0.254 nan 8.290 nan 0.000 0.582 223 D N -0.271 120.166 120.400 0.061 0.000 2.440 223 D HA 0.079 4.714 4.640 -0.008 0.000 0.216 223 D C 1.782 178.103 176.300 0.034 0.000 1.150 223 D CA 0.333 54.372 54.000 0.064 0.000 0.832 223 D CB -0.107 40.714 40.800 0.035 0.000 0.992 223 D HN 0.444 nan 8.370 nan 0.000 0.502 224 G N 1.143 109.970 108.800 0.045 0.000 2.442 224 G HA2 -0.292 3.664 3.960 -0.008 0.000 0.219 224 G HA3 -0.292 3.664 3.960 -0.008 0.000 0.219 224 G C 1.572 176.505 174.900 0.055 0.000 1.141 224 G CA 1.259 46.377 45.100 0.030 0.000 0.763 224 G HN 0.445 nan 8.290 nan 0.000 0.554 225 S N -0.030 115.753 115.700 0.137 0.000 2.555 225 S HA 0.043 4.508 4.470 -0.008 0.000 0.230 225 S C 1.911 176.629 174.600 0.197 0.000 0.978 225 S CA 1.315 59.678 58.200 0.273 0.000 0.934 225 S CB -0.088 63.273 63.200 0.268 0.000 0.766 225 S HN 0.455 nan 8.310 nan 0.000 0.533 226 K N 1.342 121.692 120.400 -0.083 0.000 2.280 226 K HA 0.074 4.390 4.320 -0.008 0.000 0.202 226 K C 2.060 178.515 176.600 -0.242 0.000 1.047 226 K CA 0.857 56.833 56.287 -0.518 0.000 0.942 226 K CB -0.568 31.532 32.500 -0.666 0.000 0.739 226 K HN 0.500 nan 8.250 nan 0.000 0.457 227 A N 0.205 122.944 122.820 -0.134 0.000 2.076 227 A HA -0.121 4.194 4.320 -0.008 0.000 0.220 227 A C 1.570 179.054 177.584 -0.167 0.000 1.160 227 A CA 1.033 52.970 52.037 -0.166 0.000 0.653 227 A CB -0.603 18.263 19.000 -0.222 0.000 0.801 227 A HN 0.357 nan 8.150 nan 0.000 0.455 228 F N 0.101 120.007 119.950 -0.074 0.000 2.456 228 F HA 0.057 4.579 4.527 -0.008 0.000 0.298 228 F C 1.200 177.052 175.800 0.086 0.000 1.104 228 F CA 0.655 58.631 58.000 -0.040 0.000 1.435 228 F CB -0.094 38.751 39.000 -0.259 0.000 1.078 228 F HN 0.278 nan 8.300 nan 0.000 0.546 229 E N 0.291 120.605 120.200 0.190 0.000 2.558 229 E HA 0.160 4.506 4.350 -0.008 0.000 0.255 229 E C 1.283 177.987 176.600 0.173 0.000 0.968 229 E CA 0.809 57.323 56.400 0.190 0.000 0.939 229 E CB 0.071 29.796 29.700 0.041 0.000 0.921 229 E HN 0.475 nan 8.360 nan 0.000 0.477 230 G N 3.493 112.424 108.800 0.218 0.000 2.205 230 G HA2 -0.330 3.625 3.960 -0.008 0.000 0.261 230 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.261 230 G C 0.188 175.179 174.900 0.151 0.000 0.980 230 G CA 0.381 45.569 45.100 0.147 0.000 0.632 230 G HN 0.600 nan 8.290 nan 0.000 0.533 231 Q N -0.013 119.937 119.800 0.249 0.000 2.373 231 Q HA 0.478 4.813 4.340 -0.008 0.000 0.255 231 Q C 0.319 176.414 176.000 0.157 0.000 0.980 231 Q CA -0.301 55.642 55.803 0.233 0.000 0.882 231 Q CB 1.817 30.761 28.738 0.342 0.000 1.249 231 Q HN 0.193 nan 8.270 nan 0.000 0.438 232 V N 2.370 122.324 119.914 0.066 0.000 2.455 232 V HA 0.242 4.357 4.120 -0.008 0.000 0.273 232 V C 0.360 176.406 176.094 -0.080 0.000 1.045 232 V CA -0.336 61.943 62.300 -0.035 0.000 0.976 232 V CB 0.525 32.341 31.823 -0.011 0.000 0.993 232 V HN 0.849 nan 8.190 nan 0.000 0.475 233 A N 4.566 127.204 122.820 -0.303 0.000 2.327 233 A HA 0.324 4.639 4.320 -0.008 0.000 0.255 233 A C 1.348 178.888 177.584 -0.074 0.000 1.099 233 A CA -0.249 51.601 52.037 -0.311 0.000 0.801 233 A CB 0.156 18.768 19.000 -0.645 0.000 1.062 233 A HN 0.881 nan 8.150 nan 0.000 0.496 234 K N -0.433 119.968 120.400 0.002 0.000 2.362 234 K HA -0.139 4.176 4.320 -0.008 0.000 0.200 234 K C 0.459 177.071 176.600 0.020 0.000 1.046 234 K CA 1.542 57.845 56.287 0.028 0.000 0.952 234 K CB -0.021 32.511 32.500 0.053 0.000 0.753 234 K HN 0.826 nan 8.250 nan 0.000 0.466 235 D N -1.512 118.902 120.400 0.024 0.000 2.328 235 D HA 0.038 4.673 4.640 -0.008 0.000 0.226 235 D C 0.988 177.293 176.300 0.008 0.000 1.066 235 D CA 0.704 54.726 54.000 0.038 0.000 0.861 235 D CB 0.285 41.138 40.800 0.088 0.000 0.912 235 D HN 0.265 nan 8.370 nan 0.000 0.521 236 G N 0.174 108.963 108.800 -0.019 0.000 2.195 236 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.246 236 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.246 236 G C 0.015 174.867 174.900 -0.080 0.000 0.984 236 G CA 0.210 45.286 45.100 -0.041 0.000 0.633 236 G HN 0.599 nan 8.290 nan 0.000 0.525 237 E N 0.699 120.827 120.200 -0.121 0.000 2.214 237 E HA 0.581 4.926 4.350 -0.008 0.000 0.274 237 E C 0.228 176.708 176.600 -0.201 0.000 0.977 237 E CA -0.864 55.406 56.400 -0.217 0.000 0.827 237 E CB 0.688 30.084 29.700 -0.507 0.000 1.130 237 E HN 0.260 nan 8.360 nan 0.000 0.394 238 K N 2.453 122.762 120.400 -0.152 0.000 2.237 238 K HA 0.170 4.485 4.320 -0.008 0.000 0.270 238 K C -0.648 175.928 176.600 -0.041 0.000 1.015 238 K CA -0.327 55.903 56.287 -0.095 0.000 0.949 238 K CB 0.497 32.997 32.500 -0.001 0.000 0.976 238 K HN 0.302 nan 8.250 nan 0.000 0.472 239 F N 1.216 121.270 119.950 0.174 0.000 2.484 239 F HA 0.049 4.571 4.527 -0.008 0.000 0.360 239 F C 1.426 177.324 175.800 0.164 0.000 1.101 239 F CA -0.259 57.855 58.000 0.191 0.000 1.251 239 F CB 0.521 39.641 39.000 0.199 0.000 1.132 239 F HN 0.502 nan 8.300 nan 0.000 0.570 240 T N 0.027 114.795 114.554 0.358 0.000 2.923 240 T HA 0.555 4.901 4.350 -0.008 0.000 0.281 240 T C -1.456 173.433 174.700 0.315 0.000 0.995 240 T CA -0.700 61.562 62.100 0.270 0.000 0.985 240 T CB 1.609 70.582 68.868 0.176 0.000 1.114 240 T HN 0.495 nan 8.240 nan 0.000 0.548 241 Y N -0.072 120.293 120.300 0.109 0.000 2.421 241 Y HA 0.500 5.045 4.550 -0.008 0.000 0.339 241 Y C -0.792 175.134 175.900 0.044 0.000 0.996 241 Y CA -0.867 57.278 58.100 0.074 0.000 1.046 241 Y CB 2.168 40.671 38.460 0.071 0.000 1.226 241 Y HN 0.877 nan 8.280 nan 0.000 0.445 242 Q N 5.337 124.813 119.800 -0.540 0.000 2.381 242 Q HA 0.218 4.553 4.340 -0.008 0.000 0.263 242 Q C 0.299 175.886 176.000 -0.688 0.000 1.030 242 Q CA -0.273 55.275 55.803 -0.426 0.000 0.772 242 Q CB 1.461 30.054 28.738 -0.242 0.000 1.232 242 Q HN 0.989 nan 8.270 nan 0.000 0.476 243 E N 3.020 122.960 120.200 -0.434 0.000 2.150 243 E HA -0.082 4.263 4.350 -0.008 0.000 0.193 243 E C -0.354 176.108 176.600 -0.230 0.000 0.985 243 E CA 0.709 56.949 56.400 -0.266 0.000 0.814 243 E CB 0.465 30.182 29.700 0.028 0.000 0.752 243 E HN 0.519 nan 8.360 nan 0.000 0.466 244 N N 1.829 120.400 118.700 -0.215 0.000 2.804 244 N HA 0.241 4.976 4.740 -0.008 0.000 0.251 244 N C -2.706 172.660 175.510 -0.240 0.000 1.250 244 N CA -1.135 51.795 53.050 -0.200 0.000 0.820 244 N CB 1.566 39.988 38.487 -0.108 0.000 1.156 244 N HN 0.020 nan 8.380 nan 0.000 0.512 245 P HA -0.025 nan 4.420 nan 0.000 0.266 245 P C 0.039 177.212 177.300 -0.211 0.000 1.195 245 P CA 0.300 63.162 63.100 -0.397 0.000 0.768 245 P CB 0.758 31.888 31.700 -0.950 0.000 0.838 246 E N 1.319 121.464 120.200 -0.092 0.000 2.202 246 E HA 0.607 4.952 4.350 -0.008 0.000 0.272 246 E C -1.019 175.587 176.600 0.010 0.000 0.951 246 E CA -1.395 54.987 56.400 -0.030 0.000 0.813 246 E CB 1.446 31.140 29.700 -0.009 0.000 1.151 246 E HN 0.317 nan 8.360 nan 0.000 0.398 247 A N 4.452 127.285 122.820 0.021 0.000 2.437 247 A HA 0.244 4.559 4.320 -0.008 0.000 0.303 247 A C 0.435 178.028 177.584 0.014 0.000 1.324 247 A CA -0.475 51.579 52.037 0.029 0.000 0.983 247 A CB -0.344 18.676 19.000 0.033 0.000 1.142 247 A HN 0.831 nan 8.150 nan 0.000 0.541 248 M N 2.417 122.020 119.600 0.004 0.000 2.441 248 M HA 0.123 4.598 4.480 -0.008 0.000 0.244 248 M C 1.670 177.972 176.300 0.003 0.000 1.122 248 M CA 0.880 56.183 55.300 0.005 0.000 1.041 248 M CB 0.584 33.185 32.600 0.001 0.000 1.438 248 M HN 0.719 nan 8.290 nan 0.000 0.484 249 G N 0.431 109.230 108.800 -0.001 0.000 3.088 249 G HA2 0.465 4.420 3.960 -0.008 0.000 0.217 249 G HA3 0.465 4.420 3.960 -0.008 0.000 0.217 249 G C 0.722 175.627 174.900 0.008 0.000 1.159 249 G CA 0.272 45.372 45.100 0.001 0.000 0.760 249 G HN 0.583 nan 8.290 nan 0.000 0.550 250 G N -0.114 108.692 108.800 0.011 0.000 2.829 250 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.628 250 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.628 250 G C -0.321 174.590 174.900 0.018 0.000 1.412 250 G CA -0.467 44.641 45.100 0.014 0.000 0.864 250 G HN 0.506 nan 8.290 nan 0.000 0.544 251 I N 2.420 123.005 120.570 0.024 0.000 2.312 251 I HA 0.274 4.439 4.170 -0.008 0.000 0.291 251 I C -1.364 174.784 176.117 0.052 0.000 1.031 251 I CA -1.599 59.722 61.300 0.034 0.000 1.293 251 I CB 1.115 39.137 38.000 0.037 0.000 1.403 251 I HN 0.343 nan 8.210 nan 0.000 0.484 252 P HA 0.118 nan 4.420 nan 0.000 0.269 252 P C -0.947 176.416 177.300 0.105 0.000 1.209 252 P CA 0.075 63.210 63.100 0.058 0.000 0.776 252 P CB 0.371 32.085 31.700 0.024 0.000 0.876 253 H N 0.724 119.794 119.070 -0.001 0.000 3.021 253 H HA 0.439 4.991 4.556 -0.008 0.000 0.293 253 H C -0.777 174.550 175.328 -0.001 0.000 1.244 253 H CA -0.360 55.687 56.048 -0.001 0.000 1.596 253 H CB -0.264 29.498 29.762 0.000 0.000 1.720 253 H HN 0.208 nan 8.280 nan 0.000 0.537 254 I N 3.440 123.932 120.570 -0.130 0.000 2.532 254 I HA 0.157 4.323 4.170 -0.008 0.000 0.292 254 I C 0.295 176.341 176.117 -0.118 0.000 1.014 254 I CA -0.654 60.601 61.300 -0.076 0.000 1.340 254 I CB 1.047 39.010 38.000 -0.063 0.000 1.422 254 I HN 0.422 nan 8.210 nan 0.000 0.528 255 K N 5.400 125.781 120.400 -0.032 0.000 2.412 255 K HA 0.214 4.529 4.320 -0.008 0.000 0.281 255 K C -2.149 174.425 176.600 -0.043 0.000 1.027 255 K CA -1.333 54.943 56.287 -0.019 0.000 0.989 255 K CB -0.076 32.429 32.500 0.009 0.000 0.935 255 K HN 0.296 nan 8.250 nan 0.000 0.475 256 P HA -0.048 nan 4.420 nan 0.000 0.265 256 P C 0.025 177.311 177.300 -0.023 0.000 1.187 256 P CA -0.024 63.056 63.100 -0.033 0.000 0.766 256 P CB 0.514 32.203 31.700 -0.019 0.000 0.820 257 G N 1.367 110.152 108.800 -0.025 0.000 2.599 257 G HA2 0.079 4.035 3.960 -0.008 0.000 0.264 257 G HA3 0.079 4.035 3.960 -0.008 0.000 0.264 257 G C -0.337 174.544 174.900 -0.032 0.000 1.200 257 G CA -0.449 44.635 45.100 -0.028 0.000 0.896 257 G HN 0.559 nan 8.290 nan 0.000 0.536 258 D N 0.550 120.927 120.400 -0.038 0.000 2.525 258 D HA -0.005 4.630 4.640 -0.008 0.000 0.235 258 D C -1.107 175.143 176.300 -0.083 0.000 1.137 258 D CA -0.901 53.070 54.000 -0.050 0.000 0.868 258 D CB 1.437 42.209 40.800 -0.047 0.000 1.180 258 D HN -0.060 nan 8.370 nan 0.000 0.465 259 P HA -0.100 nan 4.420 nan 0.000 0.221 259 P C 0.993 178.092 177.300 -0.335 0.000 1.145 259 P CA 0.991 64.006 63.100 -0.141 0.000 0.795 259 P CB 0.172 31.823 31.700 -0.080 0.000 0.775 260 R N -0.863 119.486 120.500 -0.252 0.000 2.241 260 R HA -0.022 4.313 4.340 -0.008 0.000 0.224 260 R C 1.821 177.939 176.300 -0.303 0.000 1.101 260 R CA 0.758 56.688 56.100 -0.285 0.000 0.995 260 R CB -0.684 29.557 30.300 -0.098 0.000 0.870 260 R HN 0.298 nan 8.270 nan 0.000 0.463 261 L N -0.530 120.551 121.223 -0.237 0.000 2.446 261 L HA 0.025 4.361 4.340 -0.008 0.000 0.219 261 L C 0.038 176.855 176.870 -0.088 0.000 1.116 261 L CA 0.098 54.877 54.840 -0.103 0.000 0.844 261 L CB -0.284 41.733 42.059 -0.068 0.000 0.970 261 L HN 0.358 nan 8.230 nan 0.000 0.457 262 H N -0.402 118.592 119.070 -0.126 0.000 2.770 262 H HA -0.132 4.419 4.556 -0.008 0.000 0.309 262 H C -0.216 174.830 175.328 -0.470 0.000 1.206 262 H CA 0.172 56.005 56.048 -0.358 0.000 1.147 262 H CB -1.976 27.562 29.762 -0.374 0.000 1.422 262 H HN 0.367 nan 8.280 nan 0.000 0.420 263 N N 1.624 120.241 118.700 -0.139 0.000 3.050 263 N HA 0.043 4.778 4.740 -0.008 0.000 0.289 263 N C -0.010 175.548 175.510 0.080 0.000 1.209 263 N CA 0.098 53.118 53.050 -0.049 0.000 1.154 263 N CB -0.251 38.224 38.487 -0.020 0.000 1.444 263 N HN 0.533 nan 8.380 nan 0.000 0.529 264 H N 0.638 119.723 119.070 0.026 0.000 3.004 264 H HA 0.111 4.663 4.556 -0.008 0.000 0.267 264 H C 0.536 175.868 175.328 0.007 0.000 1.165 264 H CA -0.065 55.994 56.048 0.018 0.000 1.450 264 H CB 0.804 30.585 29.762 0.031 0.000 1.488 264 H HN 0.346 nan 8.280 nan 0.000 0.478 265 Q N 2.734 122.603 119.800 0.114 0.000 2.171 265 Q HA 0.218 4.553 4.340 -0.008 0.000 0.218 265 Q C 0.725 176.745 176.000 0.034 0.000 0.822 265 Q CA -0.048 55.787 55.803 0.054 0.000 0.987 265 Q CB 1.708 30.462 28.738 0.027 0.000 1.144 265 Q HN 0.953 nan 8.270 nan 0.000 0.494 266 G N 0.000 108.820 108.800 0.033 0.000 5.446 266 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 266 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 266 G CA 0.000 45.108 45.100 0.013 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925