REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1o9i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKHTRKLQY NAKPDRSDPI MARRLQESLG GQWGETTGMM SFLSQGWAST DATA SEQUENCE GAEKYKDLLL DTGTEEMAHV EMISTMIGYL LEDAPFGPED LKRDPSLATT DATA SEQUENCE MAGMDPEHSL VHGLNASLNN PNGAAWNAGY VTSSGNLVAD MRFNVVRESE DATA SEQUENCE ARLQVSRLYS MTEDEGVRDM LKFLLARETQ HQLQFMKAQE ELEEKYGIIV DATA SEQUENCE PGDMKEIEHS EFSHVLMNFS DGDGSKAFEG QVAKDGEKFT YQENPEAMGG DATA SEQUENCE IPHIKPGDPR LHNHQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.132 176.300 -0.280 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 F N 1.515 121.518 119.950 0.088 0.000 2.579 2 F HA 0.755 5.277 4.527 -0.009 0.000 0.324 2 F C -0.269 175.581 175.800 0.083 0.000 1.058 2 F CA -0.640 57.417 58.000 0.095 0.000 0.944 2 F CB 1.700 40.765 39.000 0.109 0.000 1.245 2 F HN 0.245 nan 8.300 nan 0.000 0.477 3 K N 0.359 120.929 120.400 0.283 0.000 2.435 3 K HA 0.339 4.654 4.320 -0.008 0.000 0.251 3 K C -1.571 175.176 176.600 0.244 0.000 0.954 3 K CA -0.701 55.711 56.287 0.208 0.000 0.820 3 K CB 2.415 34.990 32.500 0.125 0.000 1.292 3 K HN 0.762 nan 8.250 nan 0.000 0.436 4 H N 0.245 119.371 119.070 0.093 0.000 2.600 4 H HA 0.369 4.921 4.556 -0.008 0.000 0.357 4 H C -1.305 174.055 175.328 0.053 0.000 1.106 4 H CA -0.167 55.924 56.048 0.072 0.000 1.193 4 H CB 2.209 32.002 29.762 0.052 0.000 1.594 4 H HN 0.536 nan 8.280 nan 0.000 0.526 5 T N 3.316 117.526 114.554 -0.574 0.000 2.855 5 T HA 0.246 4.591 4.350 -0.008 0.000 0.281 5 T C 1.121 175.376 174.700 -0.741 0.000 1.007 5 T CA -0.736 61.085 62.100 -0.465 0.000 1.009 5 T CB 0.973 69.721 68.868 -0.200 0.000 0.983 5 T HN 0.653 nan 8.240 nan 0.000 0.455 6 R N 2.195 122.498 120.500 -0.328 0.000 2.189 6 R HA 0.071 4.406 4.340 -0.008 0.000 0.223 6 R C 0.417 176.667 176.300 -0.083 0.000 1.092 6 R CA 0.681 56.708 56.100 -0.121 0.000 0.989 6 R CB -0.130 30.172 30.300 0.003 0.000 0.876 6 R HN 0.580 nan 8.270 nan 0.000 0.457 7 K N 1.566 121.905 120.400 -0.102 0.000 2.412 7 K HA 0.110 4.425 4.320 -0.008 0.000 0.281 7 K C 0.121 176.698 176.600 -0.039 0.000 1.027 7 K CA -0.087 56.167 56.287 -0.055 0.000 0.989 7 K CB 0.616 33.086 32.500 -0.051 0.000 0.935 7 K HN -0.045 nan 8.250 nan 0.000 0.475 8 L N 2.694 123.911 121.223 -0.010 0.000 2.467 8 L HA -0.037 4.298 4.340 -0.008 0.000 0.270 8 L C 2.073 178.951 176.870 0.013 0.000 1.205 8 L CA 0.108 54.960 54.840 0.020 0.000 0.828 8 L CB 0.347 42.418 42.059 0.020 0.000 1.101 8 L HN 0.745 nan 8.230 nan 0.000 0.479 9 Q N 1.450 121.293 119.800 0.070 0.000 2.096 9 Q HA -0.174 4.161 4.340 -0.008 0.000 0.204 9 Q C -0.547 175.437 176.000 -0.027 0.000 0.982 9 Q CA 1.702 57.557 55.803 0.086 0.000 0.850 9 Q CB 0.266 29.146 28.738 0.236 0.000 0.901 9 Q HN 0.583 nan 8.270 nan 0.000 0.422 10 Y N -0.696 119.436 120.300 -0.281 0.000 2.597 10 Y HA 0.245 4.790 4.550 -0.008 0.000 0.340 10 Y C -0.950 174.795 175.900 -0.259 0.000 1.097 10 Y CA -1.586 56.218 58.100 -0.494 0.000 1.037 10 Y CB 0.998 38.650 38.460 -1.346 0.000 1.305 10 Y HN 0.029 nan 8.280 nan 0.000 0.463 11 N N 2.206 120.459 118.700 -0.745 0.000 2.219 11 N HA 0.180 4.915 4.740 -0.008 0.000 0.263 11 N C -0.679 174.783 175.510 -0.081 0.000 1.269 11 N CA 1.377 54.192 53.050 -0.392 0.000 0.831 11 N CB 0.679 38.864 38.487 -0.505 0.000 1.059 11 N HN 0.761 nan 8.380 nan 0.000 0.475 12 A N 3.551 126.356 122.820 -0.024 0.000 2.992 12 A HA 0.225 4.540 4.320 -0.008 0.000 0.263 12 A C -0.118 177.500 177.584 0.057 0.000 0.928 12 A CA -0.593 51.483 52.037 0.064 0.000 1.061 12 A CB -0.033 19.037 19.000 0.117 0.000 1.173 12 A HN 0.623 nan 8.150 nan 0.000 0.482 13 K N 1.682 122.015 120.400 -0.111 0.000 2.426 13 K HA 0.582 4.897 4.320 -0.008 0.000 0.254 13 K C -3.150 173.285 176.600 -0.274 0.000 0.936 13 K CA -2.007 54.040 56.287 -0.401 0.000 0.801 13 K CB 2.709 34.857 32.500 -0.587 0.000 1.139 13 K HN 0.207 nan 8.250 nan 0.000 0.424 14 P HA 0.183 nan 4.420 nan 0.000 0.279 14 P C -0.532 176.679 177.300 -0.149 0.000 1.252 14 P CA -0.252 62.770 63.100 -0.130 0.000 0.811 14 P CB 1.015 32.678 31.700 -0.062 0.000 1.035 15 D N -0.020 120.324 120.400 -0.093 0.000 2.178 15 D HA -0.061 4.574 4.640 -0.008 0.000 0.202 15 D C 1.042 177.305 176.300 -0.062 0.000 0.974 15 D CA 1.475 55.427 54.000 -0.080 0.000 0.841 15 D CB 0.234 41.001 40.800 -0.055 0.000 0.953 15 D HN 0.519 nan 8.370 nan 0.000 0.478 16 R N -0.828 119.646 120.500 -0.044 0.000 2.781 16 R HA 0.522 4.857 4.340 -0.008 0.000 0.269 16 R C -0.496 175.802 176.300 -0.003 0.000 1.025 16 R CA -0.817 55.271 56.100 -0.021 0.000 0.914 16 R CB 1.012 31.304 30.300 -0.014 0.000 1.236 16 R HN -0.068 nan 8.270 nan 0.000 0.465 17 S N 0.115 115.824 115.700 0.015 0.000 2.593 17 S HA 0.247 4.712 4.470 -0.008 0.000 0.269 17 S C -0.267 174.347 174.600 0.024 0.000 1.334 17 S CA -0.231 57.987 58.200 0.030 0.000 1.015 17 S CB 0.781 64.005 63.200 0.040 0.000 0.912 17 S HN 0.697 nan 8.310 nan 0.000 0.541 18 D N 0.960 121.378 120.400 0.030 0.000 2.362 18 D HA 0.255 4.890 4.640 -0.008 0.000 0.228 18 D C -2.419 173.904 176.300 0.039 0.000 1.326 18 D CA -1.305 52.713 54.000 0.030 0.000 0.927 18 D CB 1.442 42.254 40.800 0.021 0.000 1.501 18 D HN 0.285 nan 8.370 nan 0.000 0.519 19 P HA -0.010 nan 4.420 nan 0.000 0.229 19 P C 1.656 179.012 177.300 0.093 0.000 1.160 19 P CA 0.092 63.232 63.100 0.065 0.000 0.777 19 P CB 0.687 32.436 31.700 0.082 0.000 0.814 20 I N -0.743 119.870 120.570 0.073 0.000 2.286 20 I HA -0.114 4.051 4.170 -0.008 0.000 0.245 20 I C 2.423 178.582 176.117 0.070 0.000 1.104 20 I CA 1.262 62.605 61.300 0.072 0.000 1.397 20 I CB -1.402 36.629 38.000 0.051 0.000 1.072 20 I HN -0.004 nan 8.210 nan 0.000 0.417 21 M N 1.428 121.061 119.600 0.055 0.000 2.159 21 M HA -0.078 4.397 4.480 -0.008 0.000 0.263 21 M C 2.291 178.632 176.300 0.069 0.000 1.063 21 M CA 1.848 57.179 55.300 0.052 0.000 1.110 21 M CB -0.533 32.087 32.600 0.034 0.000 1.374 21 M HN 0.188 nan 8.290 nan 0.000 0.411 22 A N 0.077 122.939 122.820 0.070 0.000 1.892 22 A HA -0.255 4.060 4.320 -0.008 0.000 0.218 22 A C 2.332 180.021 177.584 0.175 0.000 1.188 22 A CA 2.215 54.296 52.037 0.074 0.000 0.631 22 A CB -0.870 18.124 19.000 -0.009 0.000 0.822 22 A HN 0.619 nan 8.150 nan 0.000 0.447 23 R N -0.471 120.160 120.500 0.218 0.000 2.081 23 R HA -0.132 4.203 4.340 -0.008 0.000 0.235 23 R C 2.410 178.782 176.300 0.120 0.000 1.131 23 R CA 1.543 57.767 56.100 0.206 0.000 0.960 23 R CB -0.268 30.115 30.300 0.138 0.000 0.856 23 R HN 0.552 nan 8.270 nan 0.000 0.436 24 R N 0.236 120.792 120.500 0.094 0.000 2.091 24 R HA -0.123 4.212 4.340 -0.008 0.000 0.238 24 R C 2.331 178.679 176.300 0.080 0.000 1.136 24 R CA 1.476 57.621 56.100 0.075 0.000 0.959 24 R CB -0.428 29.909 30.300 0.062 0.000 0.856 24 R HN 0.282 nan 8.270 nan 0.000 0.437 25 L N 1.082 122.356 121.223 0.086 0.000 2.456 25 L HA -0.127 4.208 4.340 -0.008 0.000 0.224 25 L C 2.321 179.245 176.870 0.090 0.000 1.148 25 L CA 0.564 55.453 54.840 0.083 0.000 0.825 25 L CB -0.246 41.859 42.059 0.076 0.000 0.937 25 L HN 0.182 nan 8.230 nan 0.000 0.450 26 Q N -0.131 119.733 119.800 0.106 0.000 2.234 26 Q HA -0.259 4.076 4.340 -0.008 0.000 0.206 26 Q C 1.930 177.985 176.000 0.093 0.000 0.980 26 Q CA 1.261 57.126 55.803 0.103 0.000 0.869 26 Q CB -0.004 28.796 28.738 0.104 0.000 0.912 26 Q HN 0.465 nan 8.270 nan 0.000 0.436 27 E N 0.397 120.649 120.200 0.086 0.000 2.085 27 E HA -0.102 4.243 4.350 -0.008 0.000 0.194 27 E C 1.782 178.438 176.600 0.093 0.000 0.994 27 E CA 1.488 57.938 56.400 0.083 0.000 0.801 27 E CB -0.048 29.698 29.700 0.075 0.000 0.743 27 E HN 0.134 nan 8.360 nan 0.000 0.453 28 S N -0.371 115.384 115.700 0.091 0.000 2.481 28 S HA -0.032 4.434 4.470 -0.008 0.000 0.231 28 S C 1.447 176.101 174.600 0.090 0.000 0.996 28 S CA 0.603 58.861 58.200 0.096 0.000 0.942 28 S CB -0.079 63.174 63.200 0.089 0.000 0.768 28 S HN 0.225 nan 8.310 nan 0.000 0.520 29 L N 1.179 122.450 121.223 0.080 0.000 2.185 29 L HA 0.402 4.737 4.340 -0.008 0.000 0.198 29 L C 1.890 178.794 176.870 0.056 0.000 1.079 29 L CA 1.778 56.647 54.840 0.049 0.000 0.780 29 L CB -1.059 41.023 42.059 0.038 0.000 0.955 29 L HN 0.246 nan 8.230 nan 0.000 0.462 30 G N -0.867 108.008 108.800 0.126 0.000 3.277 30 G HA2 0.342 4.297 3.960 -0.008 0.000 0.243 30 G HA3 0.342 4.297 3.960 -0.008 0.000 0.243 30 G C 0.586 175.727 174.900 0.402 0.000 1.107 30 G CA 0.290 45.547 45.100 0.262 0.000 0.771 30 G HN 0.583 nan 8.290 nan 0.000 0.544 31 G N -0.794 108.141 108.800 0.224 0.000 2.562 31 G HA2 0.307 4.262 3.960 -0.008 0.000 0.275 31 G HA3 0.307 4.262 3.960 -0.008 0.000 0.275 31 G C 0.791 175.547 174.900 -0.239 0.000 1.196 31 G CA -0.045 45.087 45.100 0.053 0.000 0.908 31 G HN 0.202 nan 8.290 nan 0.000 0.524 32 Q N -0.491 118.825 119.800 -0.806 0.000 2.082 32 Q HA -0.182 4.153 4.340 -0.008 0.000 0.211 32 Q C 1.220 176.628 176.000 -0.986 0.000 1.002 32 Q CA 2.047 56.851 55.803 -1.664 0.000 0.868 32 Q CB -0.124 27.888 28.738 -1.210 0.000 0.931 32 Q HN 0.721 nan 8.270 nan 0.000 0.414 33 W N 0.124 121.282 121.300 -0.237 0.000 3.102 33 W HA 0.387 5.042 4.660 -0.009 0.000 0.401 33 W C 0.734 177.241 176.519 -0.020 0.000 1.070 33 W CA -0.516 56.768 57.345 -0.103 0.000 1.921 33 W CB 0.332 29.736 29.460 -0.093 0.000 1.118 33 W HN 0.173 nan 8.180 nan 0.000 0.647 34 G N 0.434 109.335 108.800 0.168 0.000 2.535 34 G HA2 0.017 3.972 3.960 -0.008 0.000 0.282 34 G HA3 0.017 3.972 3.960 -0.008 0.000 0.282 34 G C 0.873 175.855 174.900 0.138 0.000 1.350 34 G CA -0.287 44.907 45.100 0.156 0.000 1.039 34 G HN 0.054 nan 8.290 nan 0.000 0.509 35 E N -0.538 119.723 120.200 0.102 0.000 2.153 35 E HA -0.105 4.240 4.350 -0.008 0.000 0.194 35 E C 2.603 179.183 176.600 -0.033 0.000 0.988 35 E CA 1.485 57.931 56.400 0.077 0.000 0.811 35 E CB -0.465 29.303 29.700 0.112 0.000 0.746 35 E HN 0.418 nan 8.360 nan 0.000 0.466 36 T N 0.941 115.423 114.554 -0.120 0.000 2.821 36 T HA -0.079 4.266 4.350 -0.008 0.000 0.267 36 T C 1.986 176.572 174.700 -0.191 0.000 1.046 36 T CA 1.551 63.425 62.100 -0.377 0.000 1.139 36 T CB -0.276 68.064 68.868 -0.881 0.000 0.871 36 T HN 0.164 nan 8.240 nan 0.000 0.454 37 T N 1.215 115.895 114.554 0.211 0.000 2.746 37 T HA -0.042 4.303 4.350 -0.008 0.000 0.267 37 T C 2.269 176.984 174.700 0.025 0.000 1.039 37 T CA 1.327 63.654 62.100 0.378 0.000 1.142 37 T CB -0.796 68.279 68.868 0.344 0.000 0.866 37 T HN 0.515 nan 8.240 nan 0.000 0.444 38 G N 1.630 110.342 108.800 -0.146 0.000 2.421 38 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.216 38 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.216 38 G C 1.575 176.021 174.900 -0.757 0.000 1.171 38 G CA 0.851 45.557 45.100 -0.657 0.000 0.775 38 G HN 0.309 nan 8.290 nan 0.000 0.543 39 M N 0.059 119.465 119.600 -0.323 0.000 2.073 39 M HA -0.067 4.408 4.480 -0.008 0.000 0.258 39 M C 2.420 178.598 176.300 -0.204 0.000 1.070 39 M CA 1.642 56.813 55.300 -0.214 0.000 1.103 39 M CB -0.449 32.046 32.600 -0.175 0.000 1.321 39 M HN 0.159 nan 8.290 nan 0.000 0.405 40 M N -0.519 118.990 119.600 -0.151 0.000 2.254 40 M HA -0.067 4.408 4.480 -0.008 0.000 0.265 40 M C 2.217 178.501 176.300 -0.026 0.000 1.066 40 M CA 1.161 56.434 55.300 -0.045 0.000 1.123 40 M CB -1.443 31.213 32.600 0.095 0.000 1.388 40 M HN 0.257 nan 8.290 nan 0.000 0.425 41 S N 0.622 116.285 115.700 -0.062 0.000 2.355 41 S HA -0.047 4.418 4.470 -0.008 0.000 0.222 41 S C 1.692 176.338 174.600 0.077 0.000 1.031 41 S CA 1.041 59.244 58.200 0.006 0.000 0.993 41 S CB -0.251 63.013 63.200 0.108 0.000 0.859 41 S HN 0.288 nan 8.310 nan 0.000 0.453 42 F N 1.743 121.692 119.950 -0.001 0.000 2.163 42 F HA 0.128 4.649 4.527 -0.009 0.000 0.297 42 F C 2.040 177.727 175.800 -0.187 0.000 1.094 42 F CA -0.065 57.902 58.000 -0.055 0.000 1.290 42 F CB -1.376 37.624 39.000 -0.001 0.000 1.017 42 F HN 0.119 nan 8.300 nan 0.000 0.483 43 L N 0.007 121.129 121.223 -0.169 0.000 2.017 43 L HA -0.233 4.102 4.340 -0.008 0.000 0.208 43 L C 2.716 179.115 176.870 -0.786 0.000 1.073 43 L CA 1.807 56.227 54.840 -0.700 0.000 0.745 43 L CB -1.023 40.482 42.059 -0.923 0.000 0.894 43 L HN 0.250 nan 8.230 nan 0.000 0.432 44 S N -0.636 114.888 115.700 -0.293 0.000 2.368 44 S HA -0.258 4.207 4.470 -0.008 0.000 0.225 44 S C 1.888 176.529 174.600 0.069 0.000 1.030 44 S CA 1.132 59.361 58.200 0.048 0.000 0.999 44 S CB -0.481 62.796 63.200 0.128 0.000 0.844 44 S HN 0.455 nan 8.310 nan 0.000 0.459 45 Q N 1.157 120.972 119.800 0.025 0.000 2.084 45 Q HA 0.001 4.336 4.340 -0.008 0.000 0.202 45 Q C 2.519 178.549 176.000 0.049 0.000 0.978 45 Q CA 1.375 57.208 55.803 0.049 0.000 0.844 45 Q CB -0.827 27.949 28.738 0.063 0.000 0.898 45 Q HN 0.761 nan 8.270 nan 0.000 0.426 46 G N 0.147 108.933 108.800 -0.022 0.000 2.418 46 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.217 46 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.217 46 G C 0.768 175.724 174.900 0.093 0.000 1.158 46 G CA 0.507 45.597 45.100 -0.016 0.000 0.771 46 G HN 0.311 nan 8.290 nan 0.000 0.545 47 W N 0.944 122.299 121.300 0.091 0.000 2.402 47 W HA 0.186 4.840 4.660 -0.010 0.000 0.286 47 W C 2.765 179.317 176.519 0.055 0.000 1.221 47 W CA 0.675 58.062 57.345 0.071 0.000 1.257 47 W CB -0.836 28.670 29.460 0.077 0.000 1.120 47 W HN 0.323 nan 8.180 nan 0.000 0.551 48 A N -0.364 122.615 122.820 0.265 0.000 2.123 48 A HA 0.005 4.320 4.320 -0.008 0.000 0.214 48 A C 1.403 179.058 177.584 0.118 0.000 1.152 48 A CA 0.589 52.723 52.037 0.162 0.000 0.728 48 A CB -0.558 18.515 19.000 0.121 0.000 0.814 48 A HN -0.010 nan 8.150 nan 0.000 0.464 49 S N 0.277 116.049 115.700 0.120 0.000 2.549 49 S HA 0.285 4.750 4.470 -0.008 0.000 0.279 49 S C 1.164 175.820 174.600 0.095 0.000 1.321 49 S CA 0.398 58.658 58.200 0.099 0.000 1.054 49 S CB 0.545 63.810 63.200 0.108 0.000 0.899 49 S HN 0.600 nan 8.310 nan 0.000 0.497 50 T N 1.753 116.355 114.554 0.079 0.000 3.085 50 T HA 0.423 4.768 4.350 -0.008 0.000 0.264 50 T C 0.832 175.577 174.700 0.074 0.000 1.019 50 T CA 0.038 62.180 62.100 0.070 0.000 0.910 50 T CB 0.170 69.072 68.868 0.056 0.000 1.059 50 T HN 0.581 nan 8.240 nan 0.000 0.542 51 G N 1.336 110.191 108.800 0.093 0.000 2.849 51 G HA2 0.635 4.590 3.960 -0.008 0.000 0.174 51 G HA3 0.635 4.590 3.960 -0.008 0.000 0.174 51 G C 0.044 175.004 174.900 0.100 0.000 1.370 51 G CA -0.558 44.609 45.100 0.112 0.000 1.040 51 G HN 0.601 nan 8.290 nan 0.000 0.582 52 A N -0.285 122.610 122.820 0.125 0.000 2.546 52 A HA 0.280 4.595 4.320 -0.008 0.000 0.243 52 A C 1.374 178.936 177.584 -0.036 0.000 1.063 52 A CA 0.172 52.221 52.037 0.020 0.000 0.757 52 A CB 0.154 19.128 19.000 -0.042 0.000 0.991 52 A HN 0.538 nan 8.150 nan 0.000 0.503 53 E N 2.025 122.188 120.200 -0.061 0.000 2.204 53 E HA -0.184 4.161 4.350 -0.008 0.000 0.195 53 E C 1.783 178.315 176.600 -0.114 0.000 0.990 53 E CA 1.278 57.646 56.400 -0.053 0.000 0.821 53 E CB -0.088 29.588 29.700 -0.039 0.000 0.750 53 E HN 0.851 nan 8.360 nan 0.000 0.477 54 K N 0.065 120.308 120.400 -0.262 0.000 2.074 54 K HA -0.206 4.109 4.320 -0.008 0.000 0.209 54 K C 1.836 178.281 176.600 -0.258 0.000 1.048 54 K CA 1.579 57.654 56.287 -0.352 0.000 0.926 54 K CB -0.092 32.046 32.500 -0.603 0.000 0.713 54 K HN 0.098 nan 8.250 nan 0.000 0.444 55 Y N 0.348 120.673 120.300 0.041 0.000 2.347 55 Y HA 0.056 4.601 4.550 -0.008 0.000 0.294 55 Y C 2.250 178.176 175.900 0.044 0.000 1.117 55 Y CA 0.665 58.795 58.100 0.050 0.000 1.184 55 Y CB -0.471 38.026 38.460 0.063 0.000 1.047 55 Y HN 0.021 nan 8.280 nan 0.000 0.546 56 K N 0.645 121.132 120.400 0.145 0.000 2.026 56 K HA -0.239 4.076 4.320 -0.008 0.000 0.208 56 K C 1.690 178.331 176.600 0.069 0.000 1.048 56 K CA 2.081 58.429 56.287 0.103 0.000 0.929 56 K CB -0.267 32.284 32.500 0.085 0.000 0.713 56 K HN 0.252 nan 8.250 nan 0.000 0.439 57 D N 0.189 120.613 120.400 0.041 0.000 2.144 57 D HA -0.163 4.472 4.640 -0.008 0.000 0.200 57 D C 1.947 178.261 176.300 0.025 0.000 0.978 57 D CA 0.637 54.651 54.000 0.023 0.000 0.833 57 D CB 0.009 40.809 40.800 0.001 0.000 0.961 57 D HN 0.182 nan 8.370 nan 0.000 0.470 58 L N 0.168 121.416 121.223 0.041 0.000 2.042 58 L HA -0.106 4.229 4.340 -0.008 0.000 0.210 58 L C 2.135 179.026 176.870 0.035 0.000 1.076 58 L CA 1.539 56.398 54.840 0.032 0.000 0.749 58 L CB -0.487 41.624 42.059 0.086 0.000 0.893 58 L HN 0.173 nan 8.230 nan 0.000 0.432 59 L N -1.379 119.891 121.223 0.079 0.000 2.046 59 L HA -0.237 4.098 4.340 -0.008 0.000 0.208 59 L C 2.460 179.354 176.870 0.040 0.000 1.077 59 L CA 1.318 56.197 54.840 0.065 0.000 0.747 59 L CB -0.542 41.555 42.059 0.064 0.000 0.896 59 L HN 0.297 nan 8.230 nan 0.000 0.432 60 L N -0.838 120.391 121.223 0.011 0.000 2.109 60 L HA -0.172 4.164 4.340 -0.008 0.000 0.207 60 L C 2.208 179.098 176.870 0.032 0.000 1.086 60 L CA 0.735 55.571 54.840 -0.006 0.000 0.760 60 L CB -0.590 41.468 42.059 -0.001 0.000 0.910 60 L HN 0.253 nan 8.230 nan 0.000 0.437 61 D N -0.220 120.192 120.400 0.020 0.000 2.092 61 D HA -0.157 4.478 4.640 -0.008 0.000 0.193 61 D C 2.168 178.476 176.300 0.015 0.000 0.994 61 D CA 1.911 55.922 54.000 0.018 0.000 0.828 61 D CB -0.203 40.592 40.800 -0.008 0.000 0.963 61 D HN 0.246 nan 8.370 nan 0.000 0.450 62 T N -0.337 114.202 114.554 -0.025 0.000 2.857 62 T HA -0.011 4.335 4.350 -0.008 0.000 0.266 62 T C 1.998 176.782 174.700 0.141 0.000 1.048 62 T CA 1.217 63.273 62.100 -0.072 0.000 1.139 62 T CB -0.548 68.144 68.868 -0.293 0.000 0.874 62 T HN 0.226 nan 8.240 nan 0.000 0.455 63 G N 1.365 110.297 108.800 0.221 0.000 2.422 63 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.218 63 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.218 63 G C 1.678 176.630 174.900 0.087 0.000 1.146 63 G CA 1.384 46.594 45.100 0.183 0.000 0.769 63 G HN 0.448 nan 8.290 nan 0.000 0.547 64 T N 0.179 114.808 114.554 0.124 0.000 2.777 64 T HA -0.051 4.294 4.350 -0.008 0.000 0.266 64 T C 2.087 176.836 174.700 0.081 0.000 1.040 64 T CA 1.368 63.572 62.100 0.173 0.000 1.141 64 T CB -0.107 68.908 68.868 0.245 0.000 0.868 64 T HN 0.514 nan 8.240 nan 0.000 0.444 65 E N 0.739 120.962 120.200 0.038 0.000 2.085 65 E HA -0.192 4.153 4.350 -0.008 0.000 0.194 65 E C 2.077 178.520 176.600 -0.262 0.000 0.994 65 E CA 0.966 57.334 56.400 -0.053 0.000 0.801 65 E CB 0.081 29.777 29.700 -0.005 0.000 0.743 65 E HN 0.334 nan 8.360 nan 0.000 0.453 66 E N 0.224 120.331 120.200 -0.155 0.000 2.204 66 E HA -0.204 4.141 4.350 -0.008 0.000 0.195 66 E C 1.880 178.426 176.600 -0.091 0.000 0.990 66 E CA 0.808 57.112 56.400 -0.161 0.000 0.821 66 E CB -0.260 29.434 29.700 -0.011 0.000 0.750 66 E HN 0.309 nan 8.360 nan 0.000 0.477 67 M N 0.900 120.463 119.600 -0.061 0.000 2.159 67 M HA -0.068 4.407 4.480 -0.008 0.000 0.263 67 M C 2.033 178.348 176.300 0.025 0.000 1.063 67 M CA 1.456 56.732 55.300 -0.040 0.000 1.110 67 M CB -0.409 32.148 32.600 -0.072 0.000 1.374 67 M HN 0.060 nan 8.290 nan 0.000 0.411 68 A N -1.212 121.635 122.820 0.044 0.000 1.933 68 A HA -0.197 4.118 4.320 -0.008 0.000 0.218 68 A C 1.944 179.685 177.584 0.261 0.000 1.175 68 A CA 1.931 54.055 52.037 0.146 0.000 0.628 68 A CB -1.270 17.834 19.000 0.173 0.000 0.814 68 A HN 0.776 nan 8.150 nan 0.000 0.444 69 H N -1.443 117.711 119.070 0.140 0.000 2.395 69 H HA -0.029 4.522 4.556 -0.008 0.000 0.299 69 H C 2.102 177.482 175.328 0.086 0.000 1.070 69 H CA 0.718 56.850 56.048 0.140 0.000 1.356 69 H CB 0.052 29.909 29.762 0.159 0.000 1.401 69 H HN 0.294 nan 8.280 nan 0.000 0.524 70 V N 1.288 121.294 119.914 0.154 0.000 2.287 70 V HA -0.295 3.820 4.120 -0.008 0.000 0.248 70 V C 2.397 178.524 176.094 0.056 0.000 1.053 70 V CA 2.216 64.549 62.300 0.056 0.000 1.027 70 V CB -0.450 31.353 31.823 -0.034 0.000 0.646 70 V HN 0.499 nan 8.190 nan 0.000 0.447 71 E N -0.385 119.859 120.200 0.073 0.000 2.058 71 E HA -0.269 4.076 4.350 -0.008 0.000 0.194 71 E C 2.248 178.903 176.600 0.091 0.000 0.997 71 E CA 1.814 58.258 56.400 0.074 0.000 0.801 71 E CB -0.180 29.587 29.700 0.112 0.000 0.746 71 E HN 0.562 nan 8.360 nan 0.000 0.450 72 M N 0.297 119.978 119.600 0.135 0.000 2.080 72 M HA -0.189 4.286 4.480 -0.008 0.000 0.260 72 M C 2.195 178.561 176.300 0.109 0.000 1.068 72 M CA 1.205 56.584 55.300 0.132 0.000 1.109 72 M CB -0.172 32.527 32.600 0.165 0.000 1.342 72 M HN 0.229 nan 8.290 nan 0.000 0.405 73 I N -0.427 120.205 120.570 0.103 0.000 2.252 73 I HA -0.189 3.977 4.170 -0.008 0.000 0.245 73 I C 2.404 178.553 176.117 0.053 0.000 1.102 73 I CA 1.351 62.700 61.300 0.081 0.000 1.385 73 I CB -1.505 36.542 38.000 0.080 0.000 1.064 73 I HN 0.231 nan 8.210 nan 0.000 0.414 74 S N 0.596 116.315 115.700 0.032 0.000 2.370 74 S HA -0.160 4.305 4.470 -0.008 0.000 0.226 74 S C 2.063 176.653 174.600 -0.017 0.000 1.033 74 S CA 1.898 60.095 58.200 -0.006 0.000 1.011 74 S CB -0.370 62.816 63.200 -0.024 0.000 0.852 74 S HN 0.490 nan 8.310 nan 0.000 0.457 75 T N 1.992 116.551 114.554 0.009 0.000 2.737 75 T HA -0.042 4.303 4.350 -0.008 0.000 0.265 75 T C 1.859 176.597 174.700 0.064 0.000 1.038 75 T CA 1.486 63.580 62.100 -0.010 0.000 1.144 75 T CB -0.318 68.578 68.868 0.047 0.000 0.866 75 T HN 0.285 nan 8.240 nan 0.000 0.434 76 M N 1.159 120.840 119.600 0.135 0.000 2.080 76 M HA 0.017 4.492 4.480 -0.008 0.000 0.260 76 M C 1.891 178.260 176.300 0.116 0.000 1.068 76 M CA 1.496 56.904 55.300 0.180 0.000 1.109 76 M CB -0.721 31.953 32.600 0.123 0.000 1.342 76 M HN 0.222 nan 8.290 nan 0.000 0.405 77 I N -0.346 120.251 120.570 0.045 0.000 2.163 77 I HA -0.241 3.924 4.170 -0.008 0.000 0.243 77 I C 2.406 178.486 176.117 -0.062 0.000 1.085 77 I CA 1.472 62.763 61.300 -0.016 0.000 1.347 77 I CB -1.242 36.736 38.000 -0.035 0.000 1.044 77 I HN 0.527 nan 8.210 nan 0.000 0.408 78 G N -0.126 108.626 108.800 -0.080 0.000 2.440 78 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.218 78 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.218 78 G C 1.475 176.326 174.900 -0.081 0.000 1.154 78 G CA 0.718 45.741 45.100 -0.129 0.000 0.767 78 G HN 0.264 nan 8.290 nan 0.000 0.552 79 Y N 0.509 120.788 120.300 -0.035 0.000 2.181 79 Y HA 0.033 4.578 4.550 -0.008 0.000 0.288 79 Y C 2.780 178.664 175.900 -0.026 0.000 1.146 79 Y CA 0.831 58.916 58.100 -0.025 0.000 1.164 79 Y CB -0.373 38.077 38.460 -0.017 0.000 0.982 79 Y HN 0.070 nan 8.280 nan 0.000 0.515 80 L N -0.742 120.561 121.223 0.133 0.000 2.275 80 L HA -0.182 4.153 4.340 -0.008 0.000 0.215 80 L C 1.658 178.542 176.870 0.024 0.000 1.119 80 L CA 0.852 55.730 54.840 0.063 0.000 0.790 80 L CB -0.379 41.705 42.059 0.042 0.000 0.919 80 L HN 0.263 nan 8.230 nan 0.000 0.443 81 L N -0.810 120.404 121.223 -0.015 0.000 2.591 81 L HA 0.044 4.379 4.340 -0.008 0.000 0.228 81 L C 0.681 177.558 176.870 0.011 0.000 1.133 81 L CA -0.144 54.673 54.840 -0.038 0.000 0.880 81 L CB -0.182 41.792 42.059 -0.141 0.000 1.033 81 L HN 0.177 nan 8.230 nan 0.000 0.450 82 E N 1.178 121.400 120.200 0.036 0.000 2.465 82 E HA -0.107 4.238 4.350 -0.008 0.000 0.260 82 E C -0.054 176.583 176.600 0.063 0.000 0.980 82 E CA 0.133 56.564 56.400 0.052 0.000 0.927 82 E CB 0.264 30.009 29.700 0.076 0.000 0.934 82 E HN 0.165 nan 8.360 nan 0.000 0.459 83 D N -0.284 120.163 120.400 0.078 0.000 3.059 83 D HA -0.220 4.415 4.640 -0.008 0.000 0.220 83 D C -0.130 176.232 176.300 0.103 0.000 1.169 83 D CA 1.150 55.203 54.000 0.088 0.000 0.902 83 D CB -1.427 39.408 40.800 0.057 0.000 1.116 83 D HN 0.531 nan 8.370 nan 0.000 0.417 84 A N 0.856 123.752 122.820 0.127 0.000 2.483 84 A HA 0.426 4.741 4.320 -0.008 0.000 0.238 84 A C -1.724 175.981 177.584 0.202 0.000 1.070 84 A CA -0.580 51.540 52.037 0.139 0.000 0.770 84 A CB 0.271 19.351 19.000 0.133 0.000 1.008 84 A HN -0.000 nan 8.150 nan 0.000 0.497 85 P HA 0.349 nan 4.420 nan 0.000 0.279 85 P C -0.529 176.872 177.300 0.168 0.000 1.239 85 P CA 0.100 63.231 63.100 0.052 0.000 0.789 85 P CB 0.570 32.276 31.700 0.011 0.000 0.933 86 F N -0.158 119.807 119.950 0.026 0.000 3.031 86 F HA 0.608 5.130 4.527 -0.008 0.000 0.365 86 F C 0.125 175.938 175.800 0.021 0.000 1.128 86 F CA -0.323 57.694 58.000 0.028 0.000 1.068 86 F CB 0.211 39.231 39.000 0.033 0.000 1.280 86 F HN 0.467 nan 8.300 nan 0.000 0.529 87 G N 0.141 108.756 108.800 -0.308 0.000 2.606 87 G HA2 0.449 4.404 3.960 -0.008 0.000 0.300 87 G HA3 0.449 4.404 3.960 -0.008 0.000 0.300 87 G C -2.582 172.221 174.900 -0.162 0.000 1.360 87 G CA -1.161 43.842 45.100 -0.163 0.000 0.783 87 G HN -0.318 nan 8.290 nan 0.000 0.484 88 P HA -0.112 nan 4.420 nan 0.000 0.216 88 P C 1.441 178.685 177.300 -0.094 0.000 1.150 88 P CA 1.593 64.650 63.100 -0.072 0.000 0.843 88 P CB 0.310 31.985 31.700 -0.042 0.000 0.787 89 E N -0.332 119.792 120.200 -0.127 0.000 2.118 89 E HA -0.222 4.123 4.350 -0.008 0.000 0.195 89 E C 1.362 177.886 176.600 -0.128 0.000 0.992 89 E CA 1.304 57.633 56.400 -0.118 0.000 0.804 89 E CB -0.311 29.310 29.700 -0.131 0.000 0.741 89 E HN 0.262 nan 8.360 nan 0.000 0.458 90 D N 0.467 120.756 120.400 -0.185 0.000 2.117 90 D HA -0.141 4.494 4.640 -0.008 0.000 0.198 90 D C 2.205 178.452 176.300 -0.088 0.000 0.982 90 D CA 0.804 54.714 54.000 -0.150 0.000 0.828 90 D CB -0.150 40.529 40.800 -0.202 0.000 0.967 90 D HN 0.305 nan 8.370 nan 0.000 0.464 91 L N 0.783 121.958 121.223 -0.080 0.000 2.131 91 L HA -0.139 4.196 4.340 -0.008 0.000 0.210 91 L C 2.461 179.308 176.870 -0.039 0.000 1.092 91 L CA 1.033 55.844 54.840 -0.048 0.000 0.759 91 L CB -0.247 41.789 42.059 -0.039 0.000 0.903 91 L HN -0.070 nan 8.230 nan 0.000 0.435 92 K N -0.148 120.225 120.400 -0.044 0.000 2.097 92 K HA -0.197 4.118 4.320 -0.008 0.000 0.205 92 K C 2.259 178.841 176.600 -0.030 0.000 1.050 92 K CA 1.147 57.414 56.287 -0.033 0.000 0.938 92 K CB -0.116 32.363 32.500 -0.035 0.000 0.718 92 K HN 0.190 nan 8.250 nan 0.000 0.442 93 R N 0.669 121.147 120.500 -0.037 0.000 2.075 93 R HA -0.113 4.222 4.340 -0.008 0.000 0.232 93 R C -0.163 176.123 176.300 -0.023 0.000 1.126 93 R CA 1.617 57.699 56.100 -0.030 0.000 0.963 93 R CB 0.283 30.561 30.300 -0.036 0.000 0.858 93 R HN -0.016 nan 8.270 nan 0.000 0.435 94 D N -1.565 118.820 120.400 -0.025 0.000 2.319 94 D HA 0.179 4.814 4.640 -0.008 0.000 0.237 94 D C -2.305 173.985 176.300 -0.016 0.000 1.353 94 D CA -1.954 52.036 54.000 -0.017 0.000 0.992 94 D CB 1.927 42.718 40.800 -0.014 0.000 1.368 94 D HN -0.132 nan 8.370 nan 0.000 0.564 95 P HA -0.107 nan 4.420 nan 0.000 0.221 95 P C 1.282 178.578 177.300 -0.007 0.000 1.145 95 P CA 0.900 63.993 63.100 -0.011 0.000 0.795 95 P CB 0.210 31.905 31.700 -0.009 0.000 0.775 96 S N -1.114 114.583 115.700 -0.005 0.000 2.515 96 S HA -0.043 4.422 4.470 -0.008 0.000 0.231 96 S C 1.718 176.319 174.600 0.002 0.000 0.987 96 S CA 0.554 58.754 58.200 -0.000 0.000 0.936 96 S CB -1.490 61.711 63.200 0.000 0.000 0.766 96 S HN 0.116 nan 8.310 nan 0.000 0.528 97 L N 0.931 122.153 121.223 -0.001 0.000 2.456 97 L HA 0.032 4.367 4.340 -0.008 0.000 0.224 97 L C 2.918 179.793 176.870 0.008 0.000 1.148 97 L CA 0.658 55.500 54.840 0.003 0.000 0.825 97 L CB -0.733 41.322 42.059 -0.006 0.000 0.937 97 L HN 0.471 nan 8.230 nan 0.000 0.450 98 A N -0.085 122.738 122.820 0.005 0.000 1.940 98 A HA -0.216 4.099 4.320 -0.008 0.000 0.219 98 A C 2.379 179.973 177.584 0.017 0.000 1.176 98 A CA 2.379 54.422 52.037 0.010 0.000 0.631 98 A CB -0.734 18.269 19.000 0.006 0.000 0.814 98 A HN 0.380 nan 8.150 nan 0.000 0.446 99 T N -0.464 114.099 114.554 0.015 0.000 2.777 99 T HA -0.111 4.234 4.350 -0.008 0.000 0.266 99 T C 2.030 176.745 174.700 0.026 0.000 1.040 99 T CA 1.881 63.992 62.100 0.018 0.000 1.141 99 T CB -0.542 68.335 68.868 0.015 0.000 0.868 99 T HN 0.546 nan 8.240 nan 0.000 0.444 100 T N 2.296 116.867 114.554 0.027 0.000 2.708 100 T HA -0.035 4.310 4.350 -0.008 0.000 0.266 100 T C 2.084 176.814 174.700 0.049 0.000 1.037 100 T CA 1.231 63.353 62.100 0.038 0.000 1.146 100 T CB -0.404 68.486 68.868 0.037 0.000 0.865 100 T HN 0.301 nan 8.240 nan 0.000 0.435 101 M N 0.921 120.550 119.600 0.048 0.000 2.108 101 M HA -0.115 4.360 4.480 -0.008 0.000 0.261 101 M C 2.754 179.086 176.300 0.054 0.000 1.066 101 M CA 1.724 57.060 55.300 0.060 0.000 1.107 101 M CB -0.470 32.161 32.600 0.051 0.000 1.356 101 M HN 0.307 nan 8.290 nan 0.000 0.406 102 A N 0.132 122.976 122.820 0.040 0.000 1.972 102 A HA -0.055 4.260 4.320 -0.008 0.000 0.219 102 A C 2.261 179.867 177.584 0.036 0.000 1.169 102 A CA 1.853 53.910 52.037 0.034 0.000 0.635 102 A CB -1.295 17.721 19.000 0.026 0.000 0.810 102 A HN 0.584 nan 8.150 nan 0.000 0.446 103 G N -1.607 107.217 108.800 0.040 0.000 2.880 103 G HA2 0.286 4.241 3.960 -0.008 0.000 0.209 103 G HA3 0.286 4.241 3.960 -0.008 0.000 0.209 103 G C 0.704 175.636 174.900 0.053 0.000 1.157 103 G CA -0.143 44.982 45.100 0.042 0.000 0.779 103 G HN 0.446 nan 8.290 nan 0.000 0.539 104 M N 0.419 120.059 119.600 0.067 0.000 2.163 104 M HA 0.199 4.674 4.480 -0.008 0.000 0.305 104 M C -0.210 176.124 176.300 0.057 0.000 1.166 104 M CA -0.559 54.796 55.300 0.093 0.000 1.132 104 M CB 0.791 33.465 32.600 0.124 0.000 1.413 104 M HN -0.113 nan 8.290 nan 0.000 0.478 105 D N 1.425 121.846 120.400 0.035 0.000 2.336 105 D HA 0.162 4.797 4.640 -0.008 0.000 0.249 105 D C -1.917 174.376 176.300 -0.013 0.000 1.213 105 D CA -1.867 52.086 54.000 -0.079 0.000 0.870 105 D CB 1.088 41.657 40.800 -0.385 0.000 1.076 105 D HN 0.157 nan 8.370 nan 0.000 0.483 106 P HA -0.119 nan 4.420 nan 0.000 0.218 106 P C 0.665 177.982 177.300 0.028 0.000 1.146 106 P CA 1.039 64.159 63.100 0.032 0.000 0.813 106 P CB 0.317 32.029 31.700 0.020 0.000 0.778 107 E N -2.191 118.011 120.200 0.003 0.000 2.371 107 E HA -0.122 4.223 4.350 -0.008 0.000 0.194 107 E C 1.715 178.396 176.600 0.135 0.000 1.012 107 E CA 0.241 56.652 56.400 0.018 0.000 0.860 107 E CB -0.406 29.299 29.700 0.009 0.000 0.811 107 E HN 0.526 nan 8.360 nan 0.000 0.502 108 H N 0.367 119.504 119.070 0.111 0.000 2.319 108 H HA -0.139 4.412 4.556 -0.008 0.000 0.297 108 H C 2.650 178.003 175.328 0.043 0.000 1.097 108 H CA 1.709 57.826 56.048 0.115 0.000 1.285 108 H CB 0.244 30.047 29.762 0.068 0.000 1.368 108 H HN 0.142 nan 8.280 nan 0.000 0.495 109 S N 0.340 116.108 115.700 0.113 0.000 2.348 109 S HA -0.111 4.354 4.470 -0.008 0.000 0.219 109 S C 2.128 176.651 174.600 -0.128 0.000 1.033 109 S CA 0.844 58.989 58.200 -0.092 0.000 0.974 109 S CB -0.523 62.585 63.200 -0.153 0.000 0.868 109 S HN 0.222 nan 8.310 nan 0.000 0.459 110 L N 1.794 122.976 121.223 -0.068 0.000 2.027 110 L HA 0.139 4.474 4.340 -0.008 0.000 0.206 110 L C 2.405 179.204 176.870 -0.119 0.000 1.074 110 L CA 1.520 56.310 54.840 -0.083 0.000 0.745 110 L CB -0.660 41.374 42.059 -0.041 0.000 0.898 110 L HN 0.268 nan 8.230 nan 0.000 0.433 111 V N -0.988 118.828 119.914 -0.164 0.000 2.446 111 V HA -0.127 3.988 4.120 -0.008 0.000 0.244 111 V C 2.062 177.909 176.094 -0.410 0.000 1.039 111 V CA 1.399 63.495 62.300 -0.340 0.000 1.045 111 V CB -0.678 30.833 31.823 -0.520 0.000 0.681 111 V HN 0.510 nan 8.190 nan 0.000 0.459 112 H N -0.206 118.860 119.070 -0.008 0.000 2.586 112 H HA 0.309 4.860 4.556 -0.008 0.000 0.273 112 H C 1.801 177.102 175.328 -0.044 0.000 0.997 112 H CA 0.734 56.778 56.048 -0.007 0.000 1.177 112 H CB 0.457 30.244 29.762 0.041 0.000 1.471 112 H HN 0.489 nan 8.280 nan 0.000 0.538 113 G N 1.887 110.679 108.800 -0.013 0.000 2.272 113 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.280 113 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.280 113 G C 0.447 175.301 174.900 -0.078 0.000 1.067 113 G CA 0.319 45.368 45.100 -0.085 0.000 0.902 113 G HN 0.538 nan 8.290 nan 0.000 0.500 114 L N -2.106 119.083 121.223 -0.058 0.000 3.632 114 L HA -0.196 4.140 4.340 -0.008 0.000 0.510 114 L C 0.193 177.016 176.870 -0.078 0.000 1.299 114 L CA 0.860 55.664 54.840 -0.061 0.000 0.829 114 L CB -1.486 40.531 42.059 -0.071 0.000 1.559 114 L HN 0.636 nan 8.230 nan 0.000 0.857 115 N N -0.398 118.276 118.700 -0.043 0.000 2.571 115 N HA 0.724 5.459 4.740 -0.008 0.000 0.273 115 N C -0.079 175.357 175.510 -0.123 0.000 1.340 115 N CA -0.037 52.962 53.050 -0.084 0.000 0.789 115 N CB 1.601 40.068 38.487 -0.033 0.000 1.514 115 N HN 0.215 nan 8.380 nan 0.000 0.499 116 A N 0.558 123.283 122.820 -0.158 0.000 2.483 116 A HA 0.353 4.668 4.320 -0.008 0.000 0.238 116 A C 0.768 178.158 177.584 -0.323 0.000 1.070 116 A CA 0.038 51.992 52.037 -0.138 0.000 0.770 116 A CB -0.129 18.813 19.000 -0.096 0.000 1.008 116 A HN 0.652 nan 8.150 nan 0.000 0.497 117 S N 0.898 116.444 115.700 -0.257 0.000 2.758 117 S HA 0.624 5.089 4.470 -0.008 0.000 0.292 117 S C 0.104 174.625 174.600 -0.131 0.000 1.131 117 S CA -0.684 57.267 58.200 -0.416 0.000 0.997 117 S CB 0.834 63.927 63.200 -0.178 0.000 1.111 117 S HN 0.581 nan 8.310 nan 0.000 0.552 118 L N 1.240 122.434 121.223 -0.048 0.000 2.928 118 L HA 0.396 4.732 4.340 -0.008 0.000 0.246 118 L C -0.215 176.726 176.870 0.118 0.000 1.239 118 L CA -0.361 54.495 54.840 0.027 0.000 1.035 118 L CB -0.656 41.414 42.059 0.020 0.000 1.360 118 L HN 0.529 nan 8.230 nan 0.000 0.529 119 N N 0.321 119.079 118.700 0.096 0.000 2.518 119 N HA 0.261 4.996 4.740 -0.008 0.000 0.284 119 N C -0.235 175.345 175.510 0.117 0.000 1.230 119 N CA -0.569 52.554 53.050 0.121 0.000 0.941 119 N CB 0.822 39.356 38.487 0.079 0.000 1.219 119 N HN 0.068 nan 8.380 nan 0.000 0.560 120 N N -0.372 118.399 118.700 0.118 0.000 2.366 120 N HA 0.299 5.034 4.740 -0.008 0.000 0.277 120 N C -2.216 173.325 175.510 0.052 0.000 1.275 120 N CA -1.198 51.909 53.050 0.095 0.000 0.964 120 N CB -0.670 37.874 38.487 0.096 0.000 1.167 120 N HN 0.135 nan 8.380 nan 0.000 0.568 121 P HA 0.000 nan 4.420 nan 0.000 0.225 121 P C 0.054 177.357 177.300 0.005 0.000 1.148 121 P CA 1.111 64.225 63.100 0.025 0.000 0.779 121 P CB 0.089 31.813 31.700 0.040 0.000 0.780 122 N N -1.507 117.203 118.700 0.016 0.000 2.235 122 N HA 0.120 4.855 4.740 -0.008 0.000 0.209 122 N C 1.162 176.677 175.510 0.008 0.000 1.122 122 N CA 0.726 53.782 53.050 0.011 0.000 0.845 122 N CB 0.217 38.716 38.487 0.020 0.000 1.004 122 N HN 0.064 nan 8.380 nan 0.000 0.499 123 G N 0.464 109.268 108.800 0.007 0.000 2.162 123 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.260 123 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.260 123 G C 0.261 175.181 174.900 0.033 0.000 0.976 123 G CA 0.256 45.363 45.100 0.013 0.000 0.655 123 G HN 0.554 nan 8.290 nan 0.000 0.533 124 A N 0.289 123.135 122.820 0.044 0.000 2.404 124 A HA 0.816 5.131 4.320 -0.008 0.000 0.273 124 A C 1.005 178.635 177.584 0.076 0.000 1.144 124 A CA 0.924 52.989 52.037 0.047 0.000 0.806 124 A CB 0.360 19.391 19.000 0.052 0.000 1.080 124 A HN 2.101 nan 8.150 nan 0.000 0.509 125 A N 2.740 125.591 122.820 0.053 0.000 2.540 125 A HA 0.310 4.625 4.320 -0.008 0.000 0.239 125 A C 0.123 177.770 177.584 0.105 0.000 1.061 125 A CA -0.194 51.896 52.037 0.088 0.000 0.758 125 A CB -0.169 18.859 19.000 0.047 0.000 0.991 125 A HN 1.105 nan 8.150 nan 0.000 0.502 126 W N 3.120 124.446 121.300 0.044 0.000 2.231 126 W HA 0.338 4.994 4.660 -0.007 0.000 0.341 126 W C 0.317 176.763 176.519 -0.122 0.000 1.298 126 W CA 1.274 58.665 57.345 0.077 0.000 1.266 126 W CB 0.328 29.848 29.460 0.101 0.000 1.172 126 W HN 0.901 nan 8.180 nan 0.000 0.568 127 N N 2.924 120.894 118.700 -1.217 0.000 2.416 127 N HA 0.583 5.318 4.740 -0.008 0.000 0.276 127 N C -0.179 174.379 175.510 -1.585 0.000 1.261 127 N CA -0.350 52.069 53.050 -1.053 0.000 0.790 127 N CB 1.353 39.416 38.487 -0.707 0.000 1.554 127 N HN 0.372 nan 8.380 nan 0.000 0.481 128 A N 0.166 122.493 122.820 -0.821 0.000 2.172 128 A HA 0.134 4.449 4.320 -0.008 0.000 0.216 128 A C 1.859 179.173 177.584 -0.450 0.000 1.154 128 A CA 1.260 52.982 52.037 -0.524 0.000 0.701 128 A CB -1.404 17.514 19.000 -0.137 0.000 0.789 128 A HN 0.847 nan 8.150 nan 0.000 0.465 129 G N -1.524 106.956 108.800 -0.534 0.000 2.498 129 G HA2 -0.187 3.768 3.960 -0.008 0.000 0.219 129 G HA3 -0.187 3.768 3.960 -0.008 0.000 0.219 129 G C 1.152 175.867 174.900 -0.309 0.000 1.119 129 G CA 0.913 45.778 45.100 -0.391 0.000 0.766 129 G HN 0.561 nan 8.290 nan 0.000 0.552 130 Y N 0.073 120.085 120.300 -0.480 0.000 2.561 130 Y HA 0.214 4.759 4.550 -0.008 0.000 0.291 130 Y C 1.362 177.124 175.900 -0.230 0.000 1.141 130 Y CA -1.078 56.763 58.100 -0.432 0.000 1.303 130 Y CB -0.401 37.712 38.460 -0.577 0.000 1.015 130 Y HN -0.083 nan 8.280 nan 0.000 0.547 131 V N 0.460 120.338 119.914 -0.059 0.000 2.539 131 V HA 0.308 4.423 4.120 -0.008 0.000 0.292 131 V C 0.237 176.194 176.094 -0.228 0.000 1.045 131 V CA -0.528 61.754 62.300 -0.030 0.000 0.945 131 V CB 1.594 33.450 31.823 0.056 0.000 0.993 131 V HN 0.009 nan 8.190 nan 0.000 0.464 132 T N 3.244 117.497 114.554 -0.502 0.000 2.812 132 T HA 0.483 4.828 4.350 -0.008 0.000 0.282 132 T C -0.441 174.035 174.700 -0.374 0.000 0.990 132 T CA -0.363 61.367 62.100 -0.616 0.000 0.960 132 T CB 1.334 69.451 68.868 -1.251 0.000 0.948 132 T HN 0.655 nan 8.240 nan 0.000 0.438 133 S N 1.517 117.095 115.700 -0.203 0.000 2.673 133 S HA 0.358 4.823 4.470 -0.008 0.000 0.256 133 S C 0.911 175.463 174.600 -0.079 0.000 1.141 133 S CA -0.507 57.634 58.200 -0.097 0.000 1.109 133 S CB 0.430 63.618 63.200 -0.021 0.000 1.101 133 S HN 0.711 nan 8.310 nan 0.000 0.471 134 S N 2.905 118.556 115.700 -0.082 0.000 2.503 134 S HA 0.411 4.876 4.470 -0.008 0.000 0.215 134 S C 1.605 176.178 174.600 -0.044 0.000 1.003 134 S CA 0.794 58.954 58.200 -0.068 0.000 0.910 134 S CB 0.066 63.220 63.200 -0.076 0.000 0.790 134 S HN 1.948 nan 8.310 nan 0.000 0.514 135 G N 1.602 110.382 108.800 -0.032 0.000 2.241 135 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.244 135 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.244 135 G C -0.068 174.803 174.900 -0.048 0.000 0.998 135 G CA 0.101 45.186 45.100 -0.025 0.000 0.621 135 G HN 0.683 nan 8.290 nan 0.000 0.519 136 N N 0.731 119.392 118.700 -0.066 0.000 2.476 136 N HA 0.495 5.230 4.740 -0.008 0.000 0.257 136 N C 1.308 176.767 175.510 -0.086 0.000 0.970 136 N CA -0.536 52.453 53.050 -0.101 0.000 0.938 136 N CB 1.112 39.536 38.487 -0.105 0.000 1.144 136 N HN 0.182 nan 8.380 nan 0.000 0.500 137 L N 2.831 123.996 121.223 -0.096 0.000 2.492 137 L HA 0.014 4.349 4.340 -0.008 0.000 0.223 137 L C 1.903 178.718 176.870 -0.091 0.000 1.132 137 L CA 0.226 55.018 54.840 -0.079 0.000 0.850 137 L CB 0.122 42.141 42.059 -0.067 0.000 0.966 137 L HN 0.356 nan 8.230 nan 0.000 0.454 138 V N 0.349 120.207 119.914 -0.093 0.000 2.295 138 V HA -0.283 3.832 4.120 -0.008 0.000 0.246 138 V C 2.808 178.885 176.094 -0.028 0.000 1.049 138 V CA 1.932 64.203 62.300 -0.049 0.000 1.024 138 V CB -0.958 30.851 31.823 -0.024 0.000 0.648 138 V HN 0.483 nan 8.190 nan 0.000 0.447 139 A N 0.224 123.027 122.820 -0.029 0.000 1.877 139 A HA -0.240 4.075 4.320 -0.008 0.000 0.216 139 A C 1.960 179.563 177.584 0.033 0.000 1.186 139 A CA 2.136 54.175 52.037 0.003 0.000 0.620 139 A CB -0.677 18.316 19.000 -0.012 0.000 0.822 139 A HN 0.542 nan 8.150 nan 0.000 0.443 140 D N -0.750 119.653 120.400 0.005 0.000 2.183 140 D HA -0.066 4.569 4.640 -0.008 0.000 0.203 140 D C 1.913 178.234 176.300 0.034 0.000 0.969 140 D CA 0.754 54.781 54.000 0.046 0.000 0.842 140 D CB -0.265 40.534 40.800 -0.002 0.000 0.957 140 D HN 0.238 nan 8.370 nan 0.000 0.484 141 M N 0.249 119.819 119.600 -0.050 0.000 2.213 141 M HA -0.049 4.426 4.480 -0.008 0.000 0.263 141 M C 1.994 178.259 176.300 -0.059 0.000 1.062 141 M CA 1.071 56.303 55.300 -0.115 0.000 1.105 141 M CB -0.595 31.946 32.600 -0.099 0.000 1.385 141 M HN 0.021 nan 8.290 nan 0.000 0.417 142 R N -0.900 119.604 120.500 0.006 0.000 2.081 142 R HA -0.164 4.171 4.340 -0.008 0.000 0.235 142 R C 2.136 178.462 176.300 0.044 0.000 1.131 142 R CA 1.541 57.657 56.100 0.026 0.000 0.960 142 R CB -0.661 29.665 30.300 0.043 0.000 0.856 142 R HN 0.280 nan 8.270 nan 0.000 0.436 143 F N 2.439 122.376 119.950 -0.023 0.000 2.134 143 F HA -0.184 4.340 4.527 -0.005 0.000 0.299 143 F C 1.702 177.519 175.800 0.029 0.000 1.097 143 F CA 1.446 59.467 58.000 0.034 0.000 1.264 143 F CB -0.143 38.895 39.000 0.065 0.000 1.001 143 F HN -0.052 nan 8.300 nan 0.000 0.479 144 N N 0.543 119.199 118.700 -0.073 0.000 2.188 144 N HA -0.147 4.588 4.740 -0.008 0.000 0.184 144 N C 2.092 177.488 175.510 -0.191 0.000 1.018 144 N CA 1.658 54.534 53.050 -0.291 0.000 0.858 144 N CB -0.831 36.992 38.487 -1.105 0.000 0.989 144 N HN 0.268 nan 8.380 nan 0.000 0.426 145 V N 0.943 120.792 119.914 -0.107 0.000 2.287 145 V HA -0.185 3.930 4.120 -0.008 0.000 0.248 145 V C 2.453 178.478 176.094 -0.116 0.000 1.053 145 V CA 1.223 63.523 62.300 -0.000 0.000 1.027 145 V CB -0.596 31.235 31.823 0.013 0.000 0.646 145 V HN 0.066 nan 8.190 nan 0.000 0.447 146 V N -0.208 119.564 119.914 -0.236 0.000 2.287 146 V HA -0.254 3.861 4.120 -0.008 0.000 0.248 146 V C 2.708 178.433 176.094 -0.616 0.000 1.053 146 V CA 2.060 64.109 62.300 -0.417 0.000 1.027 146 V CB -0.835 30.727 31.823 -0.435 0.000 0.646 146 V HN 0.424 nan 8.190 nan 0.000 0.447 147 R N 0.323 120.496 120.500 -0.545 0.000 2.083 147 R HA -0.158 4.177 4.340 -0.008 0.000 0.237 147 R C 2.194 178.437 176.300 -0.094 0.000 1.137 147 R CA 1.764 57.696 56.100 -0.279 0.000 0.951 147 R CB -0.520 29.749 30.300 -0.052 0.000 0.851 147 R HN 0.567 nan 8.270 nan 0.000 0.434 148 E N -0.228 119.989 120.200 0.028 0.000 2.208 148 E HA -0.027 4.319 4.350 -0.008 0.000 0.193 148 E C 1.981 178.565 176.600 -0.027 0.000 0.988 148 E CA 0.739 57.202 56.400 0.106 0.000 0.828 148 E CB -0.073 29.772 29.700 0.242 0.000 0.763 148 E HN 0.218 nan 8.360 nan 0.000 0.478 149 S N 1.220 116.841 115.700 -0.131 0.000 2.362 149 S HA -0.072 4.393 4.470 -0.008 0.000 0.221 149 S C 1.740 176.206 174.600 -0.223 0.000 1.032 149 S CA 0.679 58.781 58.200 -0.163 0.000 0.973 149 S CB 0.031 63.120 63.200 -0.186 0.000 0.849 149 S HN 0.208 nan 8.310 nan 0.000 0.465 150 E N 1.770 121.729 120.200 -0.402 0.000 2.106 150 E HA -0.012 4.333 4.350 -0.008 0.000 0.192 150 E C 2.317 178.799 176.600 -0.197 0.000 0.984 150 E CA 0.997 57.124 56.400 -0.455 0.000 0.806 150 E CB -0.449 28.570 29.700 -1.136 0.000 0.750 150 E HN 0.467 nan 8.360 nan 0.000 0.458 151 A N 1.517 124.275 122.820 -0.104 0.000 1.877 151 A HA -0.184 4.131 4.320 -0.008 0.000 0.216 151 A C 2.233 179.817 177.584 0.000 0.000 1.186 151 A CA 1.637 53.689 52.037 0.024 0.000 0.620 151 A CB -0.489 18.569 19.000 0.096 0.000 0.822 151 A HN 0.101 nan 8.150 nan 0.000 0.443 152 R N -0.950 119.532 120.500 -0.030 0.000 2.115 152 R HA -0.092 4.243 4.340 -0.008 0.000 0.230 152 R C 2.031 178.305 176.300 -0.044 0.000 1.111 152 R CA 1.323 57.398 56.100 -0.041 0.000 0.976 152 R CB -0.352 29.912 30.300 -0.060 0.000 0.870 152 R HN 0.472 nan 8.270 nan 0.000 0.445 153 L N 1.193 122.381 121.223 -0.058 0.000 2.017 153 L HA -0.205 4.130 4.340 -0.008 0.000 0.208 153 L C 1.941 178.803 176.870 -0.013 0.000 1.073 153 L CA 1.832 56.644 54.840 -0.046 0.000 0.745 153 L CB -0.383 41.634 42.059 -0.070 0.000 0.894 153 L HN 0.203 nan 8.230 nan 0.000 0.432 154 Q N -1.236 118.564 119.800 0.000 0.000 2.079 154 Q HA -0.158 4.177 4.340 -0.008 0.000 0.200 154 Q C 2.198 178.224 176.000 0.042 0.000 0.974 154 Q CA 1.765 57.588 55.803 0.032 0.000 0.840 154 Q CB -0.245 28.527 28.738 0.056 0.000 0.898 154 Q HN 0.470 nan 8.270 nan 0.000 0.430 155 V N 0.485 120.420 119.914 0.034 0.000 2.407 155 V HA -0.255 3.860 4.120 -0.008 0.000 0.248 155 V C 2.140 178.270 176.094 0.059 0.000 1.055 155 V CA 1.897 64.224 62.300 0.045 0.000 1.049 155 V CB -0.451 31.384 31.823 0.019 0.000 0.662 155 V HN 0.300 nan 8.190 nan 0.000 0.455 156 S N -0.438 115.276 115.700 0.025 0.000 2.368 156 S HA -0.191 4.274 4.470 -0.008 0.000 0.225 156 S C 2.092 176.742 174.600 0.083 0.000 1.030 156 S CA 1.458 59.673 58.200 0.025 0.000 0.999 156 S CB -0.290 62.896 63.200 -0.024 0.000 0.844 156 S HN 0.549 nan 8.310 nan 0.000 0.459 157 R N 0.765 121.302 120.500 0.062 0.000 2.081 157 R HA 0.042 4.377 4.340 -0.008 0.000 0.235 157 R C 2.235 178.587 176.300 0.086 0.000 1.131 157 R CA 1.074 57.215 56.100 0.068 0.000 0.960 157 R CB -0.572 29.756 30.300 0.046 0.000 0.856 157 R HN 0.334 nan 8.270 nan 0.000 0.436 158 L N -0.490 120.785 121.223 0.087 0.000 2.127 158 L HA -0.242 4.093 4.340 -0.008 0.000 0.211 158 L C 2.343 179.270 176.870 0.095 0.000 1.089 158 L CA 1.274 56.163 54.840 0.081 0.000 0.757 158 L CB -0.499 41.608 42.059 0.079 0.000 0.899 158 L HN 0.222 nan 8.230 nan 0.000 0.434 159 Y N 0.186 120.492 120.300 0.012 0.000 2.207 159 Y HA -0.260 4.285 4.550 -0.008 0.000 0.287 159 Y C 2.407 178.313 175.900 0.009 0.000 1.156 159 Y CA 1.736 59.841 58.100 0.009 0.000 1.182 159 Y CB 0.030 38.492 38.460 0.002 0.000 0.979 159 Y HN 0.039 nan 8.280 nan 0.000 0.521 160 S N -0.042 115.729 115.700 0.118 0.000 2.631 160 S HA 0.105 4.570 4.470 -0.008 0.000 0.217 160 S C 1.072 175.672 174.600 0.000 0.000 0.958 160 S CA 0.294 58.521 58.200 0.045 0.000 0.920 160 S CB -0.226 63.031 63.200 0.096 0.000 0.776 160 S HN 0.478 nan 8.310 nan 0.000 0.517 161 M N 0.527 120.121 119.600 -0.009 0.000 2.346 161 M HA 0.192 4.667 4.480 -0.008 0.000 0.280 161 M C 0.445 176.729 176.300 -0.028 0.000 1.075 161 M CA 0.203 55.499 55.300 -0.006 0.000 0.989 161 M CB 1.133 33.745 32.600 0.019 0.000 1.447 161 M HN 0.058 nan 8.290 nan 0.000 0.511 162 T N -0.414 114.096 114.554 -0.074 0.000 2.889 162 T HA 0.305 4.650 4.350 -0.008 0.000 0.315 162 T C -0.591 174.022 174.700 -0.145 0.000 1.291 162 T CA -0.486 61.563 62.100 -0.085 0.000 1.028 162 T CB 1.593 70.420 68.868 -0.069 0.000 1.235 162 T HN 0.292 nan 8.240 nan 0.000 0.491 163 E N 1.083 121.217 120.200 -0.109 0.000 2.538 163 E HA 0.137 4.482 4.350 -0.008 0.000 0.207 163 E C -0.392 176.148 176.600 -0.100 0.000 1.002 163 E CA -0.369 55.958 56.400 -0.122 0.000 0.952 163 E CB 0.514 30.169 29.700 -0.076 0.000 1.031 163 E HN 0.503 nan 8.360 nan 0.000 0.476 164 D N 1.794 122.143 120.400 -0.085 0.000 2.371 164 D HA -0.039 4.596 4.640 -0.008 0.000 0.256 164 D C 0.757 177.019 176.300 -0.062 0.000 1.193 164 D CA 0.241 54.205 54.000 -0.060 0.000 0.881 164 D CB 1.012 41.786 40.800 -0.044 0.000 1.143 164 D HN -0.063 nan 8.370 nan 0.000 0.473 165 E N 2.675 122.848 120.200 -0.046 0.000 2.208 165 E HA -0.059 4.286 4.350 -0.008 0.000 0.193 165 E C 1.798 178.394 176.600 -0.008 0.000 0.988 165 E CA 0.497 56.882 56.400 -0.025 0.000 0.828 165 E CB -0.117 29.574 29.700 -0.015 0.000 0.763 165 E HN 0.735 nan 8.360 nan 0.000 0.478 166 G N 0.810 109.594 108.800 -0.026 0.000 2.394 166 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.215 166 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.215 166 G C 1.817 176.715 174.900 -0.003 0.000 1.165 166 G CA 0.754 45.835 45.100 -0.031 0.000 0.784 166 G HN 0.187 nan 8.290 nan 0.000 0.535 167 V N 0.798 120.707 119.914 -0.008 0.000 2.295 167 V HA -0.181 3.934 4.120 -0.008 0.000 0.246 167 V C 2.897 179.021 176.094 0.050 0.000 1.049 167 V CA 2.013 64.324 62.300 0.018 0.000 1.024 167 V CB -0.517 31.307 31.823 0.001 0.000 0.648 167 V HN 0.293 nan 8.190 nan 0.000 0.447 168 R N -0.034 120.482 120.500 0.025 0.000 2.120 168 R HA -0.193 4.142 4.340 -0.008 0.000 0.234 168 R C 2.137 178.543 176.300 0.177 0.000 1.123 168 R CA 1.728 57.881 56.100 0.089 0.000 0.975 168 R CB -0.468 29.820 30.300 -0.020 0.000 0.866 168 R HN 0.601 nan 8.270 nan 0.000 0.446 169 D N 0.703 121.189 120.400 0.143 0.000 2.097 169 D HA -0.206 4.429 4.640 -0.008 0.000 0.195 169 D C 1.872 178.337 176.300 0.276 0.000 0.989 169 D CA 1.302 55.423 54.000 0.202 0.000 0.827 169 D CB 0.001 40.900 40.800 0.165 0.000 0.966 169 D HN 0.079 nan 8.370 nan 0.000 0.456 170 M N -0.353 119.387 119.600 0.234 0.000 2.086 170 M HA -0.144 4.331 4.480 -0.008 0.000 0.261 170 M C 2.051 178.464 176.300 0.188 0.000 1.067 170 M CA 1.275 56.727 55.300 0.253 0.000 1.116 170 M CB -0.094 32.607 32.600 0.169 0.000 1.348 170 M HN 0.117 nan 8.290 nan 0.000 0.407 171 L N -0.020 121.296 121.223 0.155 0.000 2.083 171 L HA -0.238 4.097 4.340 -0.008 0.000 0.209 171 L C 2.334 179.250 176.870 0.076 0.000 1.083 171 L CA 1.399 56.315 54.840 0.126 0.000 0.752 171 L CB -0.692 41.480 42.059 0.188 0.000 0.899 171 L HN 0.296 nan 8.230 nan 0.000 0.433 172 K N -0.606 119.855 120.400 0.102 0.000 2.148 172 K HA -0.184 4.131 4.320 -0.008 0.000 0.204 172 K C 2.018 178.577 176.600 -0.069 0.000 1.050 172 K CA 1.323 57.615 56.287 0.007 0.000 0.942 172 K CB -0.199 32.333 32.500 0.054 0.000 0.724 172 K HN 0.112 nan 8.250 nan 0.000 0.446 173 F N 1.573 121.374 119.950 -0.248 0.000 2.146 173 F HA -0.099 4.423 4.527 -0.008 0.000 0.298 173 F C 1.634 177.246 175.800 -0.313 0.000 1.096 173 F CA 1.200 58.937 58.000 -0.438 0.000 1.275 173 F CB -0.100 38.389 39.000 -0.853 0.000 1.008 173 F HN -0.134 nan 8.300 nan 0.000 0.480 174 L N -0.203 120.882 121.223 -0.229 0.000 2.093 174 L HA -0.221 4.114 4.340 -0.008 0.000 0.208 174 L C 2.459 179.153 176.870 -0.293 0.000 1.085 174 L CA 0.974 55.621 54.840 -0.321 0.000 0.755 174 L CB -0.798 41.173 42.059 -0.148 0.000 0.904 174 L HN 0.224 nan 8.230 nan 0.000 0.435 175 L N -0.263 120.833 121.223 -0.211 0.000 2.042 175 L HA -0.229 4.106 4.340 -0.008 0.000 0.210 175 L C 2.869 179.589 176.870 -0.251 0.000 1.076 175 L CA 1.304 56.028 54.840 -0.192 0.000 0.749 175 L CB -0.711 41.247 42.059 -0.168 0.000 0.893 175 L HN 0.263 nan 8.230 nan 0.000 0.432 176 A N -0.412 122.212 122.820 -0.326 0.000 1.897 176 A HA -0.134 4.181 4.320 -0.008 0.000 0.215 176 A C 2.333 179.663 177.584 -0.424 0.000 1.181 176 A CA 0.995 52.828 52.037 -0.340 0.000 0.620 176 A CB -0.300 18.490 19.000 -0.350 0.000 0.821 176 A HN 0.218 nan 8.150 nan 0.000 0.443 177 R N 0.273 120.407 120.500 -0.609 0.000 2.096 177 R HA -0.096 4.239 4.340 -0.008 0.000 0.235 177 R C 1.739 177.635 176.300 -0.674 0.000 1.127 177 R CA 1.585 57.280 56.100 -0.675 0.000 0.968 177 R CB -0.805 29.079 30.300 -0.694 0.000 0.861 177 R HN 0.748 nan 8.270 nan 0.000 0.440 178 E N -0.388 119.576 120.200 -0.393 0.000 2.150 178 E HA -0.082 4.264 4.350 -0.008 0.000 0.193 178 E C 1.726 178.234 176.600 -0.153 0.000 0.985 178 E CA 1.325 57.607 56.400 -0.196 0.000 0.814 178 E CB -0.047 29.601 29.700 -0.087 0.000 0.752 178 E HN 0.240 nan 8.360 nan 0.000 0.466 179 T N 0.907 115.348 114.554 -0.189 0.000 2.708 179 T HA -0.232 4.113 4.350 -0.008 0.000 0.266 179 T C 1.877 176.493 174.700 -0.141 0.000 1.037 179 T CA 1.662 63.677 62.100 -0.143 0.000 1.146 179 T CB -0.200 68.580 68.868 -0.147 0.000 0.865 179 T HN 0.099 nan 8.240 nan 0.000 0.435 180 Q N 0.796 120.473 119.800 -0.206 0.000 2.050 180 Q HA -0.141 4.194 4.340 -0.008 0.000 0.202 180 Q C 1.852 177.783 176.000 -0.115 0.000 0.980 180 Q CA 1.930 57.632 55.803 -0.167 0.000 0.840 180 Q CB -0.537 28.081 28.738 -0.200 0.000 0.898 180 Q HN 0.788 nan 8.270 nan 0.000 0.424 181 H N -0.686 118.263 119.070 -0.202 0.000 2.357 181 H HA -0.046 4.505 4.556 -0.008 0.000 0.301 181 H C 2.178 177.359 175.328 -0.244 0.000 1.082 181 H CA 0.935 56.778 56.048 -0.342 0.000 1.342 181 H CB 0.205 29.880 29.762 -0.145 0.000 1.389 181 H HN 0.400 nan 8.280 nan 0.000 0.511 182 Q N 0.671 120.504 119.800 0.055 0.000 2.045 182 Q HA -0.178 4.158 4.340 -0.008 0.000 0.206 182 Q C 2.436 178.448 176.000 0.020 0.000 0.991 182 Q CA 1.425 57.269 55.803 0.067 0.000 0.851 182 Q CB -0.065 28.682 28.738 0.015 0.000 0.911 182 Q HN 0.481 nan 8.270 nan 0.000 0.418 183 L N 0.615 121.815 121.223 -0.038 0.000 2.056 183 L HA -0.245 4.090 4.340 -0.008 0.000 0.207 183 L C 2.791 179.628 176.870 -0.054 0.000 1.078 183 L CA 1.535 56.351 54.840 -0.040 0.000 0.749 183 L CB -0.662 41.365 42.059 -0.053 0.000 0.901 183 L HN 0.374 nan 8.230 nan 0.000 0.433 184 Q N -0.596 119.120 119.800 -0.141 0.000 2.119 184 Q HA -0.200 4.135 4.340 -0.008 0.000 0.201 184 Q C 2.080 178.020 176.000 -0.099 0.000 0.972 184 Q CA 1.589 57.288 55.803 -0.172 0.000 0.847 184 Q CB -0.465 28.090 28.738 -0.306 0.000 0.903 184 Q HN 0.308 nan 8.270 nan 0.000 0.433 185 F N 0.965 120.886 119.950 -0.048 0.000 2.259 185 F HA 0.084 4.607 4.527 -0.006 0.000 0.298 185 F C 2.265 178.034 175.800 -0.052 0.000 1.088 185 F CA 0.667 58.623 58.000 -0.074 0.000 1.358 185 F CB -0.409 38.526 39.000 -0.109 0.000 1.040 185 F HN 0.029 nan 8.300 nan 0.000 0.505 186 M N -0.369 119.309 119.600 0.129 0.000 2.175 186 M HA -0.200 4.275 4.480 -0.008 0.000 0.264 186 M C 2.259 178.588 176.300 0.048 0.000 1.063 186 M CA 1.519 56.859 55.300 0.067 0.000 1.119 186 M CB -0.307 32.316 32.600 0.038 0.000 1.377 186 M HN -0.091 nan 8.290 nan 0.000 0.415 187 K N 0.999 121.427 120.400 0.045 0.000 2.026 187 K HA -0.052 4.263 4.320 -0.008 0.000 0.208 187 K C 1.785 178.424 176.600 0.065 0.000 1.048 187 K CA 1.865 58.181 56.287 0.049 0.000 0.929 187 K CB -0.516 32.010 32.500 0.044 0.000 0.713 187 K HN 0.229 nan 8.250 nan 0.000 0.439 188 A N 0.837 123.702 122.820 0.075 0.000 1.877 188 A HA -0.253 4.062 4.320 -0.008 0.000 0.216 188 A C 2.256 179.756 177.584 -0.141 0.000 1.186 188 A CA 1.958 53.981 52.037 -0.023 0.000 0.620 188 A CB -0.824 18.164 19.000 -0.020 0.000 0.822 188 A HN 0.627 nan 8.150 nan 0.000 0.443 189 Q N -0.304 119.465 119.800 -0.051 0.000 2.061 189 Q HA -0.265 4.070 4.340 -0.008 0.000 0.204 189 Q C 1.927 177.917 176.000 -0.017 0.000 0.984 189 Q CA 2.095 57.873 55.803 -0.042 0.000 0.846 189 Q CB -0.213 28.526 28.738 0.001 0.000 0.902 189 Q HN 0.788 nan 8.270 nan 0.000 0.421 190 E N 0.125 120.329 120.200 0.007 0.000 2.110 190 E HA -0.193 4.152 4.350 -0.008 0.000 0.193 190 E C 1.980 178.594 176.600 0.025 0.000 0.988 190 E CA 1.269 57.681 56.400 0.020 0.000 0.804 190 E CB 0.023 29.738 29.700 0.026 0.000 0.745 190 E HN 0.471 nan 8.360 nan 0.000 0.458 191 E N 0.598 120.817 120.200 0.033 0.000 2.077 191 E HA -0.166 4.179 4.350 -0.008 0.000 0.193 191 E C 2.173 178.800 176.600 0.044 0.000 0.989 191 E CA 0.728 57.166 56.400 0.063 0.000 0.800 191 E CB -0.030 29.767 29.700 0.161 0.000 0.746 191 E HN 0.228 nan 8.360 nan 0.000 0.452 192 L N 0.833 122.056 121.223 0.000 0.000 2.093 192 L HA -0.171 4.164 4.340 -0.008 0.000 0.208 192 L C 2.259 179.210 176.870 0.135 0.000 1.085 192 L CA 1.126 56.012 54.840 0.077 0.000 0.755 192 L CB -0.230 41.821 42.059 -0.014 0.000 0.904 192 L HN 0.093 nan 8.230 nan 0.000 0.435 193 E N -0.114 120.129 120.200 0.072 0.000 2.110 193 E HA -0.284 4.061 4.350 -0.008 0.000 0.193 193 E C 2.034 178.663 176.600 0.048 0.000 0.988 193 E CA 1.254 57.697 56.400 0.072 0.000 0.804 193 E CB 0.004 29.732 29.700 0.046 0.000 0.745 193 E HN 0.429 nan 8.360 nan 0.000 0.458 194 E N 1.079 121.293 120.200 0.023 0.000 2.153 194 E HA -0.214 4.131 4.350 -0.008 0.000 0.194 194 E C 1.985 178.558 176.600 -0.045 0.000 0.988 194 E CA 1.094 57.494 56.400 -0.001 0.000 0.811 194 E CB 0.138 29.838 29.700 0.002 0.000 0.746 194 E HN 0.021 nan 8.360 nan 0.000 0.466 195 K N -1.093 119.247 120.400 -0.101 0.000 2.076 195 K HA -0.101 4.214 4.320 -0.008 0.000 0.204 195 K C 1.188 177.559 176.600 -0.382 0.000 1.051 195 K CA 1.136 57.240 56.287 -0.305 0.000 0.949 195 K CB 0.075 32.270 32.500 -0.508 0.000 0.726 195 K HN 0.172 nan 8.250 nan 0.000 0.443 196 Y N -0.782 119.529 120.300 0.018 0.000 2.498 196 Y HA 0.329 4.875 4.550 -0.006 0.000 0.259 196 Y C 0.711 176.620 175.900 0.014 0.000 1.086 196 Y CA 0.340 58.450 58.100 0.015 0.000 1.287 196 Y CB 1.519 39.986 38.460 0.011 0.000 1.146 196 Y HN 0.223 nan 8.280 nan 0.000 0.523 197 G N -0.083 108.801 108.800 0.141 0.000 2.375 197 G HA2 -0.089 3.866 3.960 -0.008 0.000 0.663 197 G HA3 -0.089 3.866 3.960 -0.008 0.000 0.663 197 G C -0.334 174.614 174.900 0.080 0.000 1.391 197 G CA -0.417 44.738 45.100 0.092 0.000 0.949 197 G HN -0.003 nan 8.290 nan 0.000 0.646 198 I N 0.264 120.870 120.570 0.059 0.000 2.761 198 I HA 0.244 4.409 4.170 -0.008 0.000 0.261 198 I C 0.986 177.131 176.117 0.047 0.000 1.198 198 I CA -0.014 61.316 61.300 0.051 0.000 1.482 198 I CB -0.110 37.917 38.000 0.045 0.000 1.100 198 I HN 0.440 nan 8.210 nan 0.000 0.445 199 I N 1.079 121.677 120.570 0.048 0.000 2.385 199 I HA 0.211 4.376 4.170 -0.008 0.000 0.294 199 I C -0.133 176.005 176.117 0.035 0.000 0.988 199 I CA -0.530 60.792 61.300 0.038 0.000 1.265 199 I CB 1.069 39.092 38.000 0.037 0.000 1.388 199 I HN -0.376 nan 8.210 nan 0.000 0.480 200 V N 7.866 127.793 119.914 0.022 0.000 2.394 200 V HA 0.373 4.488 4.120 -0.008 0.000 0.282 200 V C -1.770 174.324 176.094 0.000 0.000 1.031 200 V CA -1.191 61.114 62.300 0.008 0.000 0.881 200 V CB 1.300 33.123 31.823 0.001 0.000 0.982 200 V HN 0.691 nan 8.190 nan 0.000 0.451 201 P HA 0.324 nan 4.420 nan 0.000 0.276 201 P C 0.869 178.179 177.300 0.017 0.000 1.244 201 P CA -0.360 62.732 63.100 -0.013 0.000 0.801 201 P CB 0.951 32.634 31.700 -0.029 0.000 1.006 202 G N 0.405 109.230 108.800 0.041 0.000 2.813 202 G HA2 -0.063 3.892 3.960 -0.008 0.000 0.209 202 G HA3 -0.063 3.892 3.960 -0.008 0.000 0.209 202 G C 0.202 175.142 174.900 0.067 0.000 1.150 202 G CA 0.035 45.179 45.100 0.074 0.000 0.785 202 G HN 0.661 nan 8.290 nan 0.000 0.535 203 D N -0.359 120.073 120.400 0.052 0.000 2.894 203 D HA 0.184 4.819 4.640 -0.008 0.000 0.273 203 D C 0.973 177.290 176.300 0.029 0.000 1.328 203 D CA -0.418 53.610 54.000 0.047 0.000 0.845 203 D CB 0.340 41.173 40.800 0.054 0.000 1.072 203 D HN 0.101 nan 8.370 nan 0.000 0.484 204 M N -0.284 119.332 119.600 0.026 0.000 2.410 204 M HA 0.148 4.623 4.480 -0.008 0.000 0.376 204 M C 1.447 177.760 176.300 0.022 0.000 1.051 204 M CA -0.142 55.167 55.300 0.016 0.000 0.949 204 M CB 0.757 33.361 32.600 0.007 0.000 1.577 204 M HN 0.035 nan 8.290 nan 0.000 0.560 205 K N 1.811 122.231 120.400 0.032 0.000 2.147 205 K HA -0.154 4.162 4.320 -0.008 0.000 0.205 205 K C 1.799 178.420 176.600 0.035 0.000 1.049 205 K CA 1.642 57.953 56.287 0.041 0.000 0.936 205 K CB 0.294 32.822 32.500 0.047 0.000 0.722 205 K HN 0.308 nan 8.250 nan 0.000 0.446 206 E N 0.633 120.848 120.200 0.026 0.000 2.427 206 E HA -0.137 4.208 4.350 -0.008 0.000 0.196 206 E C 1.595 178.204 176.600 0.015 0.000 1.028 206 E CA 0.838 57.252 56.400 0.023 0.000 0.864 206 E CB -0.027 29.685 29.700 0.020 0.000 0.813 206 E HN 0.450 nan 8.360 nan 0.000 0.514 207 I N 1.735 122.307 120.570 0.002 0.000 2.731 207 I HA -0.051 4.114 4.170 -0.008 0.000 0.260 207 I C 1.435 177.513 176.117 -0.066 0.000 1.138 207 I CA 0.160 61.444 61.300 -0.026 0.000 1.461 207 I CB 0.012 37.996 38.000 -0.027 0.000 1.128 207 I HN 0.102 nan 8.210 nan 0.000 0.438 208 E N 1.793 121.972 120.200 -0.034 0.000 2.408 208 E HA -0.043 4.302 4.350 -0.008 0.000 0.259 208 E C -0.501 176.108 176.600 0.015 0.000 1.110 208 E CA -0.289 56.087 56.400 -0.039 0.000 0.929 208 E CB 0.339 30.056 29.700 0.029 0.000 0.971 208 E HN 0.210 nan 8.360 nan 0.000 0.438 209 H N 2.391 121.534 119.070 0.122 0.000 3.205 209 H HA 0.061 4.613 4.556 -0.007 0.000 0.262 209 H C 0.441 175.845 175.328 0.127 0.000 1.333 209 H CA -0.301 55.835 56.048 0.147 0.000 1.499 209 H CB 0.548 30.477 29.762 0.278 0.000 1.609 209 H HN 0.522 nan 8.280 nan 0.000 0.498 210 S N 2.411 118.213 115.700 0.169 0.000 2.402 210 S HA -0.229 4.236 4.470 -0.008 0.000 0.233 210 S C 2.025 176.648 174.600 0.037 0.000 1.030 210 S CA 1.538 59.801 58.200 0.106 0.000 1.003 210 S CB 0.089 63.326 63.200 0.062 0.000 0.813 210 S HN 0.811 nan 8.310 nan 0.000 0.477 211 E N 0.107 120.236 120.200 -0.117 0.000 2.209 211 E HA -0.166 4.179 4.350 -0.008 0.000 0.196 211 E C 0.818 177.200 176.600 -0.363 0.000 0.993 211 E CA 1.186 57.391 56.400 -0.326 0.000 0.819 211 E CB -0.363 28.996 29.700 -0.569 0.000 0.745 211 E HN 0.590 nan 8.360 nan 0.000 0.477 212 F N 1.170 121.184 119.950 0.107 0.000 2.664 212 F HA 0.217 4.739 4.527 -0.008 0.000 0.303 212 F C 2.029 177.895 175.800 0.109 0.000 1.092 212 F CA 0.231 58.291 58.000 0.100 0.000 1.305 212 F CB 0.558 39.613 39.000 0.091 0.000 1.054 212 F HN 0.093 nan 8.300 nan 0.000 0.565 213 S N -1.517 114.339 115.700 0.260 0.000 2.496 213 S HA -0.086 4.379 4.470 -0.008 0.000 0.224 213 S C 0.849 175.476 174.600 0.044 0.000 0.996 213 S CA 0.892 59.205 58.200 0.188 0.000 0.927 213 S CB -0.505 62.836 63.200 0.235 0.000 0.774 213 S HN 0.449 nan 8.310 nan 0.000 0.524 214 H N -0.136 119.020 119.070 0.145 0.000 2.885 214 H HA 0.499 5.050 4.556 -0.008 0.000 0.254 214 H C -0.927 174.553 175.328 0.253 0.000 1.185 214 H CA -0.344 55.816 56.048 0.187 0.000 1.029 214 H CB 0.900 30.708 29.762 0.077 0.000 1.743 214 H HN 0.186 nan 8.280 nan 0.000 0.632 215 V N 1.997 122.070 119.914 0.266 0.000 2.370 215 V HA 0.143 4.258 4.120 -0.008 0.000 0.279 215 V C 0.161 176.337 176.094 0.136 0.000 1.029 215 V CA -0.687 61.738 62.300 0.208 0.000 0.870 215 V CB 1.823 33.755 31.823 0.181 0.000 0.984 215 V HN 0.278 nan 8.190 nan 0.000 0.451 216 L N 6.405 127.689 121.223 0.103 0.000 2.315 216 L HA 0.458 4.793 4.340 -0.008 0.000 0.283 216 L C -0.079 176.740 176.870 -0.085 0.000 1.089 216 L CA 0.020 54.858 54.840 -0.003 0.000 0.833 216 L CB 0.674 42.744 42.059 0.017 0.000 1.170 216 L HN 0.626 nan 8.230 nan 0.000 0.442 217 M N 4.850 124.417 119.600 -0.055 0.000 2.088 217 M HA 0.184 4.659 4.480 -0.008 0.000 0.346 217 M C -0.169 176.039 176.300 -0.153 0.000 1.111 217 M CA -0.378 54.835 55.300 -0.144 0.000 1.017 217 M CB 1.048 33.657 32.600 0.015 0.000 1.568 217 M HN 0.454 nan 8.290 nan 0.000 0.445 218 N N 2.538 121.019 118.700 -0.365 0.000 2.895 218 N HA 0.127 4.862 4.740 -0.008 0.000 0.277 218 N C -0.239 175.142 175.510 -0.215 0.000 1.185 218 N CA 0.200 53.116 53.050 -0.223 0.000 1.106 218 N CB -0.064 38.246 38.487 -0.295 0.000 1.422 218 N HN 0.458 nan 8.380 nan 0.000 0.521 219 F N -0.207 119.713 119.950 -0.049 0.000 2.615 219 F HA 0.181 4.703 4.527 -0.007 0.000 0.297 219 F C 1.498 177.289 175.800 -0.014 0.000 1.124 219 F CA 0.124 58.103 58.000 -0.035 0.000 1.451 219 F CB 0.257 39.234 39.000 -0.038 0.000 1.103 219 F HN 0.245 nan 8.300 nan 0.000 0.569 220 S N 0.017 115.806 115.700 0.148 0.000 2.501 220 S HA 0.181 4.646 4.470 -0.008 0.000 0.301 220 S C 0.568 175.211 174.600 0.072 0.000 1.096 220 S CA -0.784 57.475 58.200 0.098 0.000 1.063 220 S CB 0.879 64.132 63.200 0.089 0.000 1.042 220 S HN 0.302 nan 8.310 nan 0.000 0.494 221 D N 2.895 123.329 120.400 0.056 0.000 2.363 221 D HA 0.106 4.741 4.640 -0.008 0.000 0.226 221 D C 0.959 177.292 176.300 0.056 0.000 1.020 221 D CA 0.014 54.043 54.000 0.049 0.000 0.892 221 D CB -0.769 40.052 40.800 0.036 0.000 0.900 221 D HN 0.512 nan 8.370 nan 0.000 0.531 222 G N 0.860 109.696 108.800 0.060 0.000 2.614 222 G HA2 0.214 4.169 3.960 -0.008 0.000 0.239 222 G HA3 0.214 4.169 3.960 -0.008 0.000 0.239 222 G C 0.236 175.185 174.900 0.081 0.000 1.240 222 G CA 0.054 45.190 45.100 0.060 0.000 0.842 222 G HN 0.261 nan 8.290 nan 0.000 0.584 223 D N -0.994 119.445 120.400 0.065 0.000 2.479 223 D HA 0.108 4.743 4.640 -0.008 0.000 0.218 223 D C 1.762 178.083 176.300 0.035 0.000 1.177 223 D CA 0.339 54.380 54.000 0.070 0.000 0.830 223 D CB -0.076 40.748 40.800 0.040 0.000 1.014 223 D HN 0.460 nan 8.370 nan 0.000 0.503 224 G N 1.248 110.075 108.800 0.045 0.000 2.469 224 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.219 224 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.219 224 G C 1.594 176.524 174.900 0.050 0.000 1.150 224 G CA 1.400 46.517 45.100 0.028 0.000 0.763 224 G HN 0.456 nan 8.290 nan 0.000 0.561 225 S N -0.041 115.746 115.700 0.146 0.000 2.515 225 S HA 0.038 4.503 4.470 -0.008 0.000 0.231 225 S C 1.952 176.676 174.600 0.208 0.000 0.987 225 S CA 1.409 59.786 58.200 0.296 0.000 0.936 225 S CB -0.128 63.257 63.200 0.309 0.000 0.766 225 S HN 0.452 nan 8.310 nan 0.000 0.528 226 K N 1.223 121.568 120.400 -0.092 0.000 2.280 226 K HA 0.076 4.391 4.320 -0.008 0.000 0.202 226 K C 2.049 178.490 176.600 -0.266 0.000 1.047 226 K CA 0.860 56.805 56.287 -0.571 0.000 0.942 226 K CB -0.552 31.536 32.500 -0.687 0.000 0.739 226 K HN 0.518 nan 8.250 nan 0.000 0.457 227 A N 0.126 122.853 122.820 -0.155 0.000 2.070 227 A HA -0.110 4.205 4.320 -0.008 0.000 0.220 227 A C 1.550 179.025 177.584 -0.182 0.000 1.159 227 A CA 0.974 52.900 52.037 -0.185 0.000 0.656 227 A CB -0.564 18.291 19.000 -0.241 0.000 0.800 227 A HN 0.336 nan 8.150 nan 0.000 0.453 228 F N 0.184 120.094 119.950 -0.066 0.000 2.407 228 F HA 0.057 4.580 4.527 -0.006 0.000 0.299 228 F C 1.205 177.059 175.800 0.091 0.000 1.097 228 F CA 0.657 58.643 58.000 -0.024 0.000 1.422 228 F CB -0.112 38.764 39.000 -0.207 0.000 1.067 228 F HN 0.286 nan 8.300 nan 0.000 0.539 229 E N 0.151 120.463 120.200 0.186 0.000 2.480 229 E HA 0.196 4.541 4.350 -0.008 0.000 0.258 229 E C 1.303 178.005 176.600 0.171 0.000 0.984 229 E CA 0.802 57.315 56.400 0.188 0.000 0.930 229 E CB 0.117 29.836 29.700 0.033 0.000 0.936 229 E HN 0.458 nan 8.360 nan 0.000 0.466 230 G N 3.493 112.421 108.800 0.214 0.000 2.234 230 G HA2 -0.334 3.621 3.960 -0.008 0.000 0.260 230 G HA3 -0.334 3.621 3.960 -0.008 0.000 0.260 230 G C 0.182 175.173 174.900 0.151 0.000 0.987 230 G CA 0.390 45.577 45.100 0.145 0.000 0.625 230 G HN 0.602 nan 8.290 nan 0.000 0.532 231 Q N 0.072 120.021 119.800 0.248 0.000 2.373 231 Q HA 0.471 4.806 4.340 -0.008 0.000 0.255 231 Q C 0.314 176.408 176.000 0.156 0.000 0.980 231 Q CA -0.267 55.677 55.803 0.234 0.000 0.882 231 Q CB 1.805 30.750 28.738 0.345 0.000 1.249 231 Q HN 0.194 nan 8.270 nan 0.000 0.438 232 V N 2.448 122.399 119.914 0.062 0.000 2.427 232 V HA 0.220 4.335 4.120 -0.008 0.000 0.268 232 V C 0.379 176.414 176.094 -0.098 0.000 1.046 232 V CA -0.311 61.962 62.300 -0.045 0.000 0.970 232 V CB 0.449 32.262 31.823 -0.016 0.000 1.001 232 V HN 0.846 nan 8.190 nan 0.000 0.476 233 A N 4.567 127.181 122.820 -0.343 0.000 2.327 233 A HA 0.302 4.617 4.320 -0.008 0.000 0.255 233 A C 1.389 178.925 177.584 -0.081 0.000 1.099 233 A CA -0.197 51.635 52.037 -0.342 0.000 0.801 233 A CB 0.126 18.729 19.000 -0.663 0.000 1.062 233 A HN 0.899 nan 8.150 nan 0.000 0.496 234 K N -0.361 120.039 120.400 0.000 0.000 2.360 234 K HA -0.152 4.163 4.320 -0.008 0.000 0.201 234 K C 0.608 177.221 176.600 0.022 0.000 1.046 234 K CA 1.695 57.999 56.287 0.029 0.000 0.945 234 K CB -0.013 32.519 32.500 0.053 0.000 0.750 234 K HN 0.826 nan 8.250 nan 0.000 0.464 235 D N -1.593 118.823 120.400 0.027 0.000 2.340 235 D HA 0.039 4.674 4.640 -0.008 0.000 0.220 235 D C 1.015 177.321 176.300 0.010 0.000 1.039 235 D CA 0.740 54.765 54.000 0.041 0.000 0.866 235 D CB 0.299 41.156 40.800 0.094 0.000 0.913 235 D HN 0.286 nan 8.370 nan 0.000 0.523 236 G N 0.205 108.995 108.800 -0.018 0.000 2.175 236 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.244 236 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.244 236 G C -0.003 174.850 174.900 -0.079 0.000 0.982 236 G CA 0.176 45.252 45.100 -0.040 0.000 0.641 236 G HN 0.587 nan 8.290 nan 0.000 0.527 237 E N 0.756 120.886 120.200 -0.117 0.000 2.204 237 E HA 0.577 4.923 4.350 -0.008 0.000 0.276 237 E C 0.262 176.744 176.600 -0.196 0.000 0.974 237 E CA -0.842 55.429 56.400 -0.214 0.000 0.815 237 E CB 0.687 30.077 29.700 -0.516 0.000 1.119 237 E HN 0.272 nan 8.360 nan 0.000 0.393 238 K N 2.421 122.732 120.400 -0.148 0.000 2.202 238 K HA 0.181 4.496 4.320 -0.008 0.000 0.264 238 K C -0.613 175.961 176.600 -0.044 0.000 1.010 238 K CA -0.387 55.840 56.287 -0.100 0.000 0.940 238 K CB 0.513 33.011 32.500 -0.002 0.000 0.983 238 K HN 0.307 nan 8.250 nan 0.000 0.475 239 F N 1.216 121.272 119.950 0.176 0.000 2.484 239 F HA 0.044 4.566 4.527 -0.009 0.000 0.360 239 F C 1.410 177.309 175.800 0.166 0.000 1.101 239 F CA -0.247 57.867 58.000 0.191 0.000 1.251 239 F CB 0.476 39.593 39.000 0.195 0.000 1.132 239 F HN 0.497 nan 8.300 nan 0.000 0.570 240 T N 0.162 114.936 114.554 0.365 0.000 2.923 240 T HA 0.556 4.901 4.350 -0.008 0.000 0.281 240 T C -1.449 173.443 174.700 0.320 0.000 0.995 240 T CA -0.709 61.556 62.100 0.275 0.000 0.985 240 T CB 1.625 70.601 68.868 0.181 0.000 1.114 240 T HN 0.495 nan 8.240 nan 0.000 0.548 241 Y N 0.098 120.466 120.300 0.113 0.000 2.421 241 Y HA 0.484 5.029 4.550 -0.007 0.000 0.339 241 Y C -0.730 175.199 175.900 0.049 0.000 0.996 241 Y CA -0.847 57.300 58.100 0.079 0.000 1.046 241 Y CB 2.085 40.592 38.460 0.077 0.000 1.226 241 Y HN 0.888 nan 8.280 nan 0.000 0.445 242 Q N 5.019 124.532 119.800 -0.478 0.000 2.381 242 Q HA 0.212 4.547 4.340 -0.008 0.000 0.263 242 Q C 0.305 175.922 176.000 -0.638 0.000 1.030 242 Q CA -0.380 55.193 55.803 -0.384 0.000 0.772 242 Q CB 1.579 30.189 28.738 -0.212 0.000 1.232 242 Q HN 0.895 nan 8.270 nan 0.000 0.476 243 E N 3.507 123.454 120.200 -0.421 0.000 2.085 243 E HA -0.132 4.213 4.350 -0.008 0.000 0.194 243 E C -0.417 176.047 176.600 -0.226 0.000 0.994 243 E CA 1.526 57.774 56.400 -0.254 0.000 0.801 243 E CB 0.366 30.070 29.700 0.007 0.000 0.743 243 E HN 0.521 nan 8.360 nan 0.000 0.453 244 N N 1.487 120.065 118.700 -0.204 0.000 2.746 244 N HA 0.252 4.987 4.740 -0.008 0.000 0.250 244 N C -2.703 172.664 175.510 -0.239 0.000 1.146 244 N CA -1.311 51.620 53.050 -0.198 0.000 0.828 244 N CB 1.578 39.999 38.487 -0.109 0.000 1.158 244 N HN 0.057 nan 8.380 nan 0.000 0.519 245 P HA -0.003 nan 4.420 nan 0.000 0.267 245 P C -0.133 177.029 177.300 -0.230 0.000 1.200 245 P CA 0.263 63.117 63.100 -0.410 0.000 0.772 245 P CB 0.734 31.848 31.700 -0.975 0.000 0.855 246 E N 0.942 121.076 120.200 -0.109 0.000 2.202 246 E HA 0.642 4.987 4.350 -0.008 0.000 0.272 246 E C -0.958 175.638 176.600 -0.006 0.000 0.951 246 E CA -1.443 54.932 56.400 -0.043 0.000 0.813 246 E CB 1.549 31.242 29.700 -0.011 0.000 1.151 246 E HN 0.296 nan 8.360 nan 0.000 0.398 247 A N 3.642 126.466 122.820 0.007 0.000 2.310 247 A HA 0.292 4.607 4.320 -0.008 0.000 0.300 247 A C 0.331 177.919 177.584 0.007 0.000 1.269 247 A CA -0.460 51.587 52.037 0.017 0.000 0.909 247 A CB -0.202 18.811 19.000 0.022 0.000 1.144 247 A HN 0.804 nan 8.150 nan 0.000 0.540 248 M N 2.504 122.102 119.600 -0.004 0.000 2.333 248 M HA 0.150 4.625 4.480 -0.008 0.000 0.257 248 M C 1.620 177.920 176.300 -0.000 0.000 1.078 248 M CA 0.740 56.040 55.300 0.000 0.000 1.005 248 M CB 0.781 33.377 32.600 -0.006 0.000 1.444 248 M HN 0.743 nan 8.290 nan 0.000 0.496 249 G N 0.351 109.147 108.800 -0.006 0.000 3.126 249 G HA2 0.470 4.425 3.960 -0.008 0.000 0.224 249 G HA3 0.470 4.425 3.960 -0.008 0.000 0.224 249 G C 0.727 175.632 174.900 0.009 0.000 1.142 249 G CA 0.282 45.381 45.100 -0.002 0.000 0.759 249 G HN 0.568 nan 8.290 nan 0.000 0.550 250 G N -0.088 108.719 108.800 0.013 0.000 2.860 250 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.553 250 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.553 250 G C -0.288 174.617 174.900 0.008 0.000 1.439 250 G CA -0.436 44.679 45.100 0.026 0.000 0.879 250 G HN 0.503 nan 8.290 nan 0.000 0.545 251 I N 2.705 123.285 120.570 0.016 0.000 2.325 251 I HA 0.295 4.460 4.170 -0.008 0.000 0.291 251 I C -1.465 174.534 176.117 -0.197 0.000 1.019 251 I CA -1.767 59.485 61.300 -0.079 0.000 1.302 251 I CB 1.448 39.409 38.000 -0.065 0.000 1.401 251 I HN 0.329 nan 8.210 nan 0.000 0.485 252 P HA 0.203 nan 4.420 nan 0.000 0.274 252 P C -1.152 175.871 177.300 -0.461 0.000 1.231 252 P CA -0.172 62.809 63.100 -0.198 0.000 0.790 252 P CB 0.425 32.059 31.700 -0.110 0.000 0.951 253 H N 0.278 119.348 119.070 -0.001 0.000 2.699 253 H HA 0.397 4.948 4.556 -0.009 0.000 0.256 253 H C -0.186 175.142 175.328 -0.001 0.000 1.376 253 H CA -0.299 55.749 56.048 -0.000 0.000 1.549 253 H CB -0.194 29.568 29.762 0.001 0.000 1.686 253 H HN 0.215 nan 8.280 nan 0.000 0.550 254 I N 1.468 122.073 120.570 0.058 0.000 2.638 254 I HA 0.076 4.241 4.170 -0.008 0.000 0.286 254 I C 0.654 176.798 176.117 0.044 0.000 1.088 254 I CA -0.318 61.006 61.300 0.039 0.000 1.397 254 I CB 0.842 38.848 38.000 0.011 0.000 1.414 254 I HN 0.343 nan 8.210 nan 0.000 0.566 255 K N 6.210 126.630 120.400 0.033 0.000 2.368 255 K HA 0.265 4.580 4.320 -0.008 0.000 0.282 255 K C -2.173 174.438 176.600 0.018 0.000 1.035 255 K CA -1.339 54.963 56.287 0.026 0.000 0.973 255 K CB 0.490 33.000 32.500 0.017 0.000 0.957 255 K HN 0.264 nan 8.250 nan 0.000 0.474 256 P HA -0.031 nan 4.420 nan 0.000 0.264 256 P C -0.268 177.035 177.300 0.005 0.000 1.183 256 P CA -0.058 63.051 63.100 0.015 0.000 0.763 256 P CB 0.701 32.411 31.700 0.018 0.000 0.807 257 G N 1.471 110.270 108.800 -0.001 0.000 2.616 257 G HA2 0.085 4.040 3.960 -0.008 0.000 0.268 257 G HA3 0.085 4.040 3.960 -0.008 0.000 0.268 257 G C -0.385 174.503 174.900 -0.021 0.000 1.213 257 G CA -0.446 44.648 45.100 -0.012 0.000 0.926 257 G HN 0.541 nan 8.290 nan 0.000 0.523 258 D N 0.063 120.445 120.400 -0.031 0.000 2.488 258 D HA 0.041 4.676 4.640 -0.008 0.000 0.238 258 D C -1.087 175.166 176.300 -0.079 0.000 1.138 258 D CA -1.154 52.819 54.000 -0.044 0.000 0.873 258 D CB 1.518 42.293 40.800 -0.042 0.000 1.183 258 D HN -0.091 nan 8.370 nan 0.000 0.458 259 P HA -0.132 nan 4.420 nan 0.000 0.217 259 P C 1.034 178.137 177.300 -0.328 0.000 1.148 259 P CA 1.139 64.155 63.100 -0.141 0.000 0.828 259 P CB 0.149 31.797 31.700 -0.086 0.000 0.783 260 R N -0.922 119.431 120.500 -0.246 0.000 2.293 260 R HA -0.035 4.300 4.340 -0.008 0.000 0.219 260 R C 1.861 178.002 176.300 -0.266 0.000 1.091 260 R CA 0.753 56.692 56.100 -0.268 0.000 1.004 260 R CB -0.678 29.569 30.300 -0.088 0.000 0.865 260 R HN 0.303 nan 8.270 nan 0.000 0.469 261 L N -0.617 120.476 121.223 -0.216 0.000 2.509 261 L HA 0.037 4.372 4.340 -0.008 0.000 0.222 261 L C 0.044 176.877 176.870 -0.062 0.000 1.123 261 L CA 0.059 54.852 54.840 -0.079 0.000 0.856 261 L CB -0.246 41.781 42.059 -0.055 0.000 0.985 261 L HN 0.346 nan 8.230 nan 0.000 0.456 262 H N -0.384 118.595 119.070 -0.153 0.000 2.770 262 H HA -0.135 4.416 4.556 -0.008 0.000 0.309 262 H C -0.194 174.813 175.328 -0.536 0.000 1.206 262 H CA 0.178 55.973 56.048 -0.422 0.000 1.147 262 H CB -1.924 27.608 29.762 -0.383 0.000 1.422 262 H HN 0.369 nan 8.280 nan 0.000 0.420 263 N N 1.607 120.194 118.700 -0.188 0.000 3.050 263 N HA 0.040 4.775 4.740 -0.008 0.000 0.289 263 N C -0.020 175.520 175.510 0.050 0.000 1.209 263 N CA 0.124 53.131 53.050 -0.073 0.000 1.154 263 N CB -0.273 38.202 38.487 -0.021 0.000 1.444 263 N HN 0.528 nan 8.380 nan 0.000 0.529 264 H N 0.661 119.753 119.070 0.037 0.000 3.004 264 H HA 0.117 4.669 4.556 -0.008 0.000 0.267 264 H C 0.507 175.847 175.328 0.019 0.000 1.165 264 H CA -0.074 55.991 56.048 0.028 0.000 1.450 264 H CB 0.770 30.555 29.762 0.039 0.000 1.488 264 H HN 0.341 nan 8.280 nan 0.000 0.478 265 Q N 2.757 122.635 119.800 0.130 0.000 2.139 265 Q HA 0.225 4.560 4.340 -0.008 0.000 0.219 265 Q C 0.673 176.702 176.000 0.049 0.000 0.805 265 Q CA -0.079 55.766 55.803 0.071 0.000 1.024 265 Q CB 1.720 30.487 28.738 0.049 0.000 1.163 265 Q HN 0.949 nan 8.270 nan 0.000 0.485 266 G N 0.000 108.828 108.800 0.047 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 45.114 45.100 0.024 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925