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 1lw5_1_D DATA FIRST_RESID 2 DATA SEQUENCE IDLRSDTVTK PTEEXRKAXA QAEVGDDVYG EDPTINELER LAAETFGKEA DATA SEQUENCE ALFVPSGTXG NQVSIXAHTQ RGDEVILEAD SHIFWYEVGA XAVLSGVXPH DATA SEQUENCE PVPGKNGAXD PDDVRKAIRP RNIHFPRTSL IAIENTHNRS GGRVVPLENI DATA SEQUENCE KEICTIAKEH GINVHIDGAR IFNASIASGV PVKEYAGYAD SVXFCLSXGL DATA SEQUENCE CAPVGSVVVG DRDFIERARK ARKXLGGGXR QAGVLAAAGI IALTKXVDRL DATA SEQUENCE KEDHENARFL ALKLKEIGYS VNPEDVKTNX VILRTDNLKV NAHGFIEALR DATA SEQUENCE NSGVLANAVS DTEIRLVTHK DVSRNDIEEA LNIFEKLFRK FS 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.141 176.117 0.040 0.000 1.063 2 I CA 0.000 61.313 61.300 0.021 0.000 1.566 2 I CB 0.000 38.007 38.000 0.012 0.000 1.214 3 D N 7.265 127.713 120.400 0.079 0.000 2.422 3 D HA 0.350 4.990 4.640 -0.000 0.000 0.227 3 D C 0.356 176.775 176.300 0.197 0.000 1.190 3 D CA 0.093 54.166 54.000 0.120 0.000 0.905 3 D CB 0.972 41.853 40.800 0.135 0.000 1.034 3 D HN 0.490 nan 8.370 nan 0.000 0.507 4 L N 3.442 124.747 121.223 0.136 0.000 2.818 4 L HA 0.268 4.608 4.340 -0.000 0.000 0.243 4 L C 2.117 179.061 176.870 0.124 0.000 1.185 4 L CA -0.270 54.661 54.840 0.151 0.000 0.988 4 L CB 0.273 42.408 42.059 0.126 0.000 1.292 4 L HN 0.123 nan 8.230 nan 0.000 0.519 5 R N -0.150 120.408 120.500 0.097 0.000 2.075 5 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 5 R C 0.838 177.165 176.300 0.044 0.000 1.126 5 R CA 0.973 57.108 56.100 0.059 0.000 0.963 5 R CB 0.084 30.407 30.300 0.038 0.000 0.858 5 R HN 0.242 nan 8.270 nan 0.000 0.435 6 S N -1.254 114.466 115.700 0.033 0.000 2.627 6 S HA 0.033 4.503 4.470 -0.000 0.000 0.268 6 S C -1.250 173.297 174.600 -0.088 0.000 1.130 6 S CA -0.676 57.521 58.200 -0.004 0.000 0.819 6 S CB 1.238 64.418 63.200 -0.033 0.000 1.100 6 S HN 0.248 nan 8.310 nan 0.000 0.465 7 D N 0.745 121.106 120.400 -0.066 0.000 2.340 7 D HA 0.029 4.669 4.640 -0.000 0.000 0.220 7 D C 1.692 177.880 176.300 -0.188 0.000 1.039 7 D CA 1.129 55.042 54.000 -0.145 0.000 0.866 7 D CB -0.755 40.069 40.800 0.039 0.000 0.913 7 D HN 0.566 nan 8.370 nan 0.000 0.523 8 T N -1.332 113.141 114.554 -0.135 0.000 2.962 8 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 8 T C 1.926 176.553 174.700 -0.122 0.000 1.088 8 T CA 0.994 63.036 62.100 -0.097 0.000 1.127 8 T CB -0.759 68.072 68.868 -0.061 0.000 0.883 8 T HN 0.194 nan 8.240 nan 0.000 0.493 9 V N 1.051 120.843 119.914 -0.204 0.000 3.510 9 V HA 0.125 4.245 4.120 -0.000 0.000 0.270 9 V C 1.144 177.140 176.094 -0.164 0.000 1.201 9 V CA 0.240 62.437 62.300 -0.172 0.000 1.166 9 V CB -2.199 29.526 31.823 -0.164 0.000 0.825 9 V HN 0.652 nan 8.190 nan 0.000 0.484 10 T N 0.268 114.702 114.554 -0.200 0.000 2.934 10 T HA 0.189 4.539 4.350 -0.000 0.000 0.306 10 T C -0.060 174.631 174.700 -0.015 0.000 1.042 10 T CA -0.093 61.966 62.100 -0.068 0.000 1.145 10 T CB 0.438 69.296 68.868 -0.017 0.000 0.982 10 T HN 0.632 nan 8.240 nan 0.000 0.544 11 K N 3.200 123.611 120.400 0.018 0.000 2.123 11 K HA 0.448 4.768 4.320 -0.000 0.000 0.248 11 K C -2.608 174.005 176.600 0.022 0.000 0.969 11 K CA -2.306 53.992 56.287 0.018 0.000 0.882 11 K CB 0.956 33.469 32.500 0.022 0.000 1.080 11 K HN 0.393 nan 8.250 nan 0.000 0.441 12 P HA -0.040 nan 4.420 nan 0.000 0.268 12 P C -0.376 176.934 177.300 0.016 0.000 1.205 12 P CA -0.086 63.025 63.100 0.017 0.000 0.771 12 P CB 0.388 32.096 31.700 0.015 0.000 0.858 13 T N -1.759 112.803 114.554 0.013 0.000 2.816 13 T HA 0.386 4.736 4.350 -0.000 0.000 0.282 13 T C 1.597 176.301 174.700 0.007 0.000 0.993 13 T CA 0.052 62.158 62.100 0.010 0.000 0.994 13 T CB 0.191 69.063 68.868 0.007 0.000 1.025 13 T HN 0.371 nan 8.240 nan 0.000 0.529 14 E N 0.116 120.318 120.200 0.005 0.000 2.058 14 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 14 E C 1.041 177.642 176.600 0.001 0.000 0.997 14 E CA 1.774 58.175 56.400 0.003 0.000 0.801 14 E CB -0.889 28.812 29.700 0.001 0.000 0.746 14 E HN 0.906 nan 8.360 nan 0.000 0.450 18 K N 1.918 122.317 120.400 -0.001 0.000 2.026 18 K HA 0.121 4.441 4.320 -0.000 0.000 0.208 18 K C 0.977 177.574 176.600 -0.006 0.000 1.048 18 K CA 1.446 57.731 56.287 -0.003 0.000 0.929 18 K CB -0.024 32.474 32.500 -0.003 0.000 0.713 18 K HN 0.178 nan 8.250 nan 0.000 0.439 22 Q N 0.477 120.272 119.800 -0.009 0.000 2.175 22 Q HA 0.520 4.860 4.340 -0.000 0.000 0.225 22 Q C 0.402 176.394 176.000 -0.013 0.000 0.837 22 Q CA 0.529 56.326 55.803 -0.010 0.000 1.032 22 Q CB 0.528 29.261 28.738 -0.008 0.000 1.137 22 Q HN 0.707 nan 8.270 nan 0.000 0.483 23 A N 1.030 123.841 122.820 -0.016 0.000 2.477 23 A HA 0.409 4.729 4.320 -0.000 0.000 0.246 23 A C 0.422 177.993 177.584 -0.021 0.000 1.078 23 A CA 0.283 52.307 52.037 -0.022 0.000 0.770 23 A CB -0.026 18.957 19.000 -0.029 0.000 1.011 23 A HN 0.363 nan 8.150 nan 0.000 0.494 24 E N 1.199 121.386 120.200 -0.022 0.000 2.223 24 E HA 0.493 4.843 4.350 -0.000 0.000 0.282 24 E C -0.067 176.519 176.600 -0.023 0.000 1.046 24 E CA -0.044 56.344 56.400 -0.020 0.000 0.857 24 E CB 0.469 30.158 29.700 -0.018 0.000 1.055 24 E HN 1.980 nan 8.360 nan 0.000 0.409 25 V N -0.638 119.264 119.914 -0.020 0.000 3.155 25 V HA 1.054 5.174 4.120 -0.000 0.000 0.313 25 V C 0.453 176.538 176.094 -0.015 0.000 1.162 25 V CA 0.049 62.337 62.300 -0.019 0.000 1.048 25 V CB 1.899 33.713 31.823 -0.015 0.000 1.092 25 V HN 1.282 nan 8.190 nan 0.000 0.447 26 G N -0.259 108.536 108.800 -0.008 0.000 2.600 26 G HA2 0.438 4.398 3.960 -0.000 0.000 0.293 26 G HA3 0.438 4.398 3.960 -0.000 0.000 0.293 26 G C -2.013 172.899 174.900 0.019 0.000 1.408 26 G CA -0.387 44.710 45.100 -0.006 0.000 0.782 26 G HN 0.844 nan 8.290 nan 0.000 0.482 27 D N -0.113 120.307 120.400 0.033 0.000 2.365 27 D HA 0.181 4.821 4.640 -0.000 0.000 0.237 27 D C 0.733 177.127 176.300 0.157 0.000 1.190 27 D CA -0.278 53.788 54.000 0.112 0.000 0.867 27 D CB 1.643 42.549 40.800 0.176 0.000 1.050 27 D HN 0.348 nan 8.370 nan 0.000 0.491 28 D N 2.591 123.055 120.400 0.108 0.000 2.218 28 D HA -0.164 4.476 4.640 -0.000 0.000 0.204 28 D C 1.798 178.152 176.300 0.090 0.000 0.976 28 D CA 0.793 54.848 54.000 0.090 0.000 0.853 28 D CB 0.437 41.282 40.800 0.075 0.000 0.939 28 D HN 0.234 nan 8.370 nan 0.000 0.481 29 V N -0.109 119.861 119.914 0.092 0.000 2.568 29 V HA -0.238 3.881 4.120 -0.000 0.000 0.253 29 V C 1.314 177.361 176.094 -0.078 0.000 1.072 29 V CA 1.411 63.702 62.300 -0.014 0.000 1.084 29 V CB -0.722 31.058 31.823 -0.071 0.000 0.676 29 V HN 0.344 nan 8.190 nan 0.000 0.469 30 Y N 0.058 120.361 120.300 0.004 0.000 2.457 30 Y HA 0.433 4.983 4.550 -0.000 0.000 0.263 30 Y C 1.877 177.779 175.900 0.003 0.000 1.164 30 Y CA 0.271 58.373 58.100 0.002 0.000 1.274 30 Y CB -0.090 38.371 38.460 0.002 0.000 1.097 30 Y HN 0.299 nan 8.280 nan 0.000 0.523 31 G N 0.930 109.809 108.800 0.132 0.000 2.221 31 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.265 31 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.265 31 G C 0.627 175.575 174.900 0.081 0.000 1.041 31 G CA 0.586 45.735 45.100 0.083 0.000 0.807 31 G HN 0.545 nan 8.290 nan 0.000 0.502 32 E N -0.502 119.755 120.200 0.095 0.000 2.498 32 E HA 0.058 4.408 4.350 -0.000 0.000 0.203 32 E C 0.255 176.870 176.600 0.025 0.000 1.013 32 E CA -0.346 56.086 56.400 0.052 0.000 0.927 32 E CB 0.495 30.215 29.700 0.034 0.000 1.012 32 E HN 0.468 nan 8.360 nan 0.000 0.482 33 D N 1.425 121.841 120.400 0.027 0.000 2.336 33 D HA 0.039 4.679 4.640 -0.000 0.000 0.249 33 D C -1.850 174.446 176.300 -0.008 0.000 1.213 33 D CA -2.131 51.870 54.000 0.003 0.000 0.870 33 D CB 1.492 42.290 40.800 -0.003 0.000 1.076 33 D HN -0.100 nan 8.370 nan 0.000 0.483 34 P HA -0.084 nan 4.420 nan 0.000 0.217 34 P C 1.192 178.478 177.300 -0.023 0.000 1.150 34 P CA 1.039 64.132 63.100 -0.012 0.000 0.832 34 P CB 0.340 32.032 31.700 -0.012 0.000 0.787 35 T N -0.449 114.081 114.554 -0.040 0.000 2.851 35 T HA -0.028 4.322 4.350 -0.000 0.000 0.262 35 T C 1.753 176.399 174.700 -0.090 0.000 1.043 35 T CA 0.730 62.793 62.100 -0.061 0.000 1.140 35 T CB -0.615 68.209 68.868 -0.073 0.000 0.872 35 T HN -0.031 nan 8.240 nan 0.000 0.446 36 I N 2.433 122.938 120.570 -0.109 0.000 2.179 36 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 36 I C 2.141 178.225 176.117 -0.054 0.000 1.088 36 I CA 1.317 62.532 61.300 -0.142 0.000 1.357 36 I CB -1.035 36.902 38.000 -0.104 0.000 1.051 36 I HN 0.241 nan 8.210 nan 0.000 0.409 37 N N 0.834 119.522 118.700 -0.019 0.000 2.104 37 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 37 N C 1.815 177.334 175.510 0.016 0.000 1.024 37 N CA 1.230 54.286 53.050 0.010 0.000 0.853 37 N CB -0.356 38.140 38.487 0.014 0.000 1.008 37 N HN 0.374 nan 8.380 nan 0.000 0.424 38 E N 0.927 121.129 120.200 0.003 0.000 2.106 38 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 38 E C 1.839 178.456 176.600 0.028 0.000 0.984 38 E CA 0.379 56.788 56.400 0.014 0.000 0.806 38 E CB -0.404 29.297 29.700 0.002 0.000 0.750 38 E HN 0.231 nan 8.360 nan 0.000 0.458 39 L N 1.048 122.274 121.223 0.005 0.000 2.017 39 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 39 L C 1.842 178.770 176.870 0.098 0.000 1.073 39 L CA 2.041 56.899 54.840 0.030 0.000 0.745 39 L CB -0.545 41.479 42.059 -0.058 0.000 0.894 39 L HN 0.152 nan 8.230 nan 0.000 0.432 40 E N -0.717 119.533 120.200 0.083 0.000 2.106 40 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 40 E C 2.286 178.962 176.600 0.127 0.000 0.984 40 E CA 0.999 57.473 56.400 0.123 0.000 0.806 40 E CB -0.242 29.518 29.700 0.099 0.000 0.750 40 E HN 0.452 nan 8.360 nan 0.000 0.458 41 R N 0.920 121.477 120.500 0.095 0.000 2.073 41 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 41 R C 2.442 178.808 176.300 0.111 0.000 1.134 41 R CA 0.994 57.148 56.100 0.090 0.000 0.952 41 R CB -0.246 30.092 30.300 0.063 0.000 0.850 41 R HN 0.148 nan 8.270 nan 0.000 0.433 42 L N 0.828 122.120 121.223 0.114 0.000 2.046 42 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 42 L C 2.265 179.255 176.870 0.200 0.000 1.077 42 L CA 2.160 57.077 54.840 0.129 0.000 0.747 42 L CB -0.640 41.485 42.059 0.110 0.000 0.896 42 L HN 0.242 nan 8.230 nan 0.000 0.432 43 A N -0.447 122.534 122.820 0.269 0.000 1.877 43 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 43 A C 2.471 180.282 177.584 0.378 0.000 1.186 43 A CA 1.842 54.128 52.037 0.415 0.000 0.620 43 A CB -1.258 18.047 19.000 0.508 0.000 0.822 43 A HN 0.575 nan 8.150 nan 0.000 0.443 44 A N -0.321 122.655 122.820 0.259 0.000 1.883 44 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 44 A C 2.065 179.772 177.584 0.205 0.000 1.186 44 A CA 1.974 54.140 52.037 0.215 0.000 0.624 44 A CB -0.661 18.430 19.000 0.153 0.000 0.822 44 A HN 0.685 nan 8.150 nan 0.000 0.444 45 E N -0.839 119.460 120.200 0.164 0.000 2.058 45 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 45 E C 1.977 178.642 176.600 0.109 0.000 0.997 45 E CA 1.769 58.238 56.400 0.116 0.000 0.801 45 E CB -0.211 29.542 29.700 0.088 0.000 0.746 45 E HN 0.562 nan 8.360 nan 0.000 0.450 46 T N 0.013 114.655 114.554 0.147 0.000 2.759 46 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 46 T C 1.022 175.675 174.700 -0.078 0.000 1.042 46 T CA 1.167 63.301 62.100 0.056 0.000 1.140 46 T CB -0.235 68.701 68.868 0.113 0.000 0.864 46 T HN 0.160 nan 8.240 nan 0.000 0.455 47 F N 0.539 120.487 119.950 -0.003 0.000 2.693 47 F HA 0.402 4.929 4.527 -0.000 0.000 0.303 47 F C 1.721 177.511 175.800 -0.017 0.000 1.097 47 F CA -0.457 57.523 58.000 -0.032 0.000 1.330 47 F CB -0.231 38.751 39.000 -0.029 0.000 1.067 47 F HN 0.230 nan 8.300 nan 0.000 0.565 48 G N 1.141 110.013 108.800 0.121 0.000 2.273 48 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 48 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 48 G C 0.213 175.164 174.900 0.085 0.000 1.047 48 G CA 0.024 45.164 45.100 0.067 0.000 0.869 48 G HN 0.124 nan 8.290 nan 0.000 0.502 49 K N -0.710 119.765 120.400 0.126 0.000 2.295 49 K HA 0.456 4.776 4.320 -0.000 0.000 0.239 49 K C 1.273 177.934 176.600 0.101 0.000 0.991 49 K CA -0.731 55.623 56.287 0.111 0.000 0.845 49 K CB 1.122 33.702 32.500 0.133 0.000 1.197 49 K HN 0.261 nan 8.250 nan 0.000 0.441 50 E N 0.331 120.586 120.200 0.092 0.000 2.112 50 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 50 E C 0.208 176.863 176.600 0.093 0.000 0.979 50 E CA 0.554 57.004 56.400 0.083 0.000 0.814 50 E CB 0.312 30.057 29.700 0.076 0.000 0.762 50 E HN 0.537 nan 8.360 nan 0.000 0.460 51 A N 0.327 123.214 122.820 0.112 0.000 2.569 51 A HA 0.808 5.128 4.320 -0.000 0.000 0.290 51 A C -1.527 176.136 177.584 0.133 0.000 1.136 51 A CA -0.212 51.892 52.037 0.112 0.000 0.710 51 A CB 1.852 20.912 19.000 0.099 0.000 1.303 51 A HN 0.106 nan 8.150 nan 0.000 0.413 52 A N -0.544 122.349 122.820 0.121 0.000 2.587 52 A HA 0.789 5.109 4.320 -0.000 0.000 0.293 52 A C -1.960 175.685 177.584 0.101 0.000 1.087 52 A CA -0.392 51.723 52.037 0.129 0.000 0.692 52 A CB 1.549 20.647 19.000 0.163 0.000 1.291 52 A HN 2.064 nan 8.150 nan 0.000 0.407 53 L N 0.955 122.230 121.223 0.086 0.000 2.439 53 L HA 0.726 5.066 4.340 -0.000 0.000 0.270 53 L C -1.368 175.547 176.870 0.075 0.000 0.972 53 L CA -0.389 54.489 54.840 0.064 0.000 0.836 53 L CB 1.383 43.440 42.059 -0.003 0.000 1.255 53 L HN 0.707 nan 8.230 nan 0.000 0.404 54 F N 6.295 126.221 119.950 -0.039 0.000 2.443 54 F HA 0.632 5.159 4.527 0.000 0.000 0.353 54 F C -0.252 175.511 175.800 -0.061 0.000 1.101 54 F CA 0.018 57.982 58.000 -0.060 0.000 1.226 54 F CB 0.967 39.946 39.000 -0.035 0.000 1.140 54 F HN 0.387 nan 8.300 nan 0.000 0.557 55 V N 4.322 123.726 119.914 -0.851 0.000 3.007 55 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 55 V C -2.370 173.212 176.094 -0.855 0.000 1.120 55 V CA -1.716 60.199 62.300 -0.641 0.000 0.980 55 V CB 1.712 33.336 31.823 -0.330 0.000 1.033 55 V HN 0.590 nan 8.190 nan 0.000 0.429 56 P HA 0.017 nan 4.420 nan 0.000 0.230 56 P C 0.422 177.582 177.300 -0.233 0.000 1.158 56 P CA 1.400 64.301 63.100 -0.331 0.000 0.769 56 P CB 0.260 31.864 31.700 -0.160 0.000 0.807 57 S N -3.398 112.167 115.700 -0.225 0.000 2.587 57 S HA 0.525 4.995 4.470 -0.000 0.000 0.269 57 S C 1.107 175.626 174.600 -0.136 0.000 1.154 57 S CA -0.201 57.913 58.200 -0.143 0.000 0.824 57 S CB 0.813 63.966 63.200 -0.078 0.000 1.118 57 S HN -0.029 nan 8.310 nan 0.000 0.462 58 G N 0.799 109.537 108.800 -0.104 0.000 2.422 58 G HA2 0.140 4.100 3.960 -0.000 0.000 0.218 58 G HA3 0.140 4.100 3.960 -0.000 0.000 0.218 58 G C 0.666 175.546 174.900 -0.035 0.000 1.140 58 G CA 1.080 46.128 45.100 -0.087 0.000 0.775 58 G HN 0.842 nan 8.290 nan 0.000 0.545 62 N N 0.948 119.677 118.700 0.048 0.000 2.084 62 N HA -0.070 4.670 4.740 -0.000 0.000 0.190 62 N C 2.188 177.670 175.510 -0.047 0.000 1.030 62 N CA 1.324 54.395 53.050 0.035 0.000 0.849 62 N CB -0.125 38.439 38.487 0.127 0.000 1.012 62 N HN 0.256 nan 8.380 nan 0.000 0.423 63 Q N 0.572 120.366 119.800 -0.010 0.000 2.124 63 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 63 Q C 2.327 178.301 176.000 -0.043 0.000 0.977 63 Q CA 0.962 56.755 55.803 -0.017 0.000 0.850 63 Q CB -0.749 27.987 28.738 -0.003 0.000 0.901 63 Q HN 0.475 nan 8.270 nan 0.000 0.429 64 V N -2.035 117.841 119.914 -0.063 0.000 2.515 64 V HA -0.116 4.004 4.120 -0.000 0.000 0.250 64 V C 2.127 178.153 176.094 -0.113 0.000 1.058 64 V CA 1.751 63.991 62.300 -0.100 0.000 1.064 64 V CB -0.760 30.986 31.823 -0.129 0.000 0.675 64 V HN 0.065 nan 8.190 nan 0.000 0.461 65 S N 0.559 116.222 115.700 -0.061 0.000 2.355 65 S HA 0.120 4.590 4.470 -0.000 0.000 0.222 65 S C 1.138 175.779 174.600 0.068 0.000 1.031 65 S CA 1.277 59.513 58.200 0.058 0.000 0.993 65 S CB -0.472 62.659 63.200 -0.115 0.000 0.859 65 S HN 0.563 nan 8.310 nan 0.000 0.453 69 H N 1.306 120.482 119.070 0.178 0.000 2.563 69 H HA 0.177 4.733 4.556 -0.000 0.000 0.264 69 H C 0.921 176.297 175.328 0.080 0.000 0.957 69 H CA 1.740 57.877 56.048 0.149 0.000 1.173 69 H CB 0.545 30.377 29.762 0.118 0.000 1.420 69 H HN 0.674 nan 8.280 nan 0.000 0.551 70 T N -2.026 112.628 114.554 0.167 0.000 2.888 70 T HA 0.590 4.940 4.350 -0.000 0.000 0.288 70 T C -0.241 174.498 174.700 0.066 0.000 1.063 70 T CA -0.996 61.167 62.100 0.104 0.000 1.010 70 T CB 3.199 72.118 68.868 0.085 0.000 1.214 70 T HN 0.009 nan 8.240 nan 0.000 0.533 71 Q N 0.140 119.972 119.800 0.053 0.000 2.399 71 Q HA 0.444 4.784 4.340 -0.000 0.000 0.276 71 Q C -0.402 175.617 176.000 0.033 0.000 1.098 71 Q CA -1.233 54.593 55.803 0.038 0.000 0.827 71 Q CB 2.542 31.302 28.738 0.036 0.000 1.386 71 Q HN 0.839 nan 8.270 nan 0.000 0.443 72 R N -0.408 120.107 120.500 0.024 0.000 2.638 72 R HA 0.170 4.510 4.340 -0.000 0.000 0.268 72 R C 0.621 176.936 176.300 0.026 0.000 1.006 72 R CA 1.103 57.215 56.100 0.021 0.000 1.088 72 R CB -0.283 30.025 30.300 0.014 0.000 0.950 72 R HN 0.879 nan 8.270 nan 0.000 0.419 73 G N 1.267 110.083 108.800 0.027 0.000 2.179 73 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.260 73 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.260 73 G C -0.436 174.490 174.900 0.042 0.000 0.977 73 G CA 0.382 45.501 45.100 0.033 0.000 0.641 73 G HN 0.748 nan 8.290 nan 0.000 0.533 74 D N 0.614 121.039 120.400 0.042 0.000 2.377 74 D HA 0.534 5.173 4.640 -0.000 0.000 0.245 74 D C 0.600 176.926 176.300 0.044 0.000 1.196 74 D CA 0.060 54.088 54.000 0.046 0.000 0.962 74 D CB 0.637 41.465 40.800 0.046 0.000 1.127 74 D HN 0.440 nan 8.370 nan 0.000 0.471 75 E N -0.318 119.908 120.200 0.044 0.000 2.212 75 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 75 E C -1.114 175.504 176.600 0.029 0.000 0.902 75 E CA -0.848 55.578 56.400 0.044 0.000 0.779 75 E CB 2.275 32.016 29.700 0.070 0.000 1.172 75 E HN 0.021 nan 8.360 nan 0.000 0.409 76 V N 4.490 124.419 119.914 0.026 0.000 2.378 76 V HA 0.323 4.443 4.120 -0.000 0.000 0.288 76 V C 0.002 176.094 176.094 -0.003 0.000 1.016 76 V CA -0.612 61.694 62.300 0.010 0.000 0.840 76 V CB 1.139 32.975 31.823 0.023 0.000 0.994 76 V HN 0.614 nan 8.190 nan 0.000 0.431 77 I N 6.978 127.525 120.570 -0.039 0.000 2.471 77 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 77 I C -0.395 175.698 176.117 -0.041 0.000 1.079 77 I CA 0.077 61.334 61.300 -0.072 0.000 1.398 77 I CB 0.882 38.786 38.000 -0.159 0.000 1.403 77 I HN 0.514 nan 8.210 nan 0.000 0.530 78 L N 4.241 125.438 121.223 -0.044 0.000 2.491 78 L HA 0.599 4.939 4.340 -0.000 0.000 0.254 78 L C -0.460 176.413 176.870 0.005 0.000 1.048 78 L CA -0.957 53.882 54.840 -0.003 0.000 0.855 78 L CB 0.580 42.651 42.059 0.020 0.000 1.466 78 L HN 0.296 nan 8.230 nan 0.000 0.409 79 E N 0.522 120.775 120.200 0.089 0.000 2.360 79 E HA 0.336 4.686 4.350 -0.000 0.000 0.269 79 E C 0.971 177.694 176.600 0.205 0.000 1.022 79 E CA 0.575 57.056 56.400 0.135 0.000 0.887 79 E CB 1.922 31.745 29.700 0.204 0.000 0.990 79 E HN 0.844 nan 8.360 nan 0.000 0.426 80 A N 4.713 127.649 122.820 0.193 0.000 1.986 80 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 80 A C 1.025 179.034 177.584 0.707 0.000 1.171 80 A CA 1.713 53.951 52.037 0.334 0.000 0.640 80 A CB 0.029 19.186 19.000 0.261 0.000 0.811 80 A HN 0.574 nan 8.150 nan 0.000 0.451 81 D N -0.328 120.398 120.400 0.545 0.000 2.559 81 D HA 0.137 4.777 4.640 -0.000 0.000 0.234 81 D C 0.261 176.823 176.300 0.437 0.000 1.226 81 D CA 0.480 54.745 54.000 0.442 0.000 0.830 81 D CB 0.206 41.144 40.800 0.229 0.000 1.028 81 D HN 0.497 nan 8.370 nan 0.000 0.492 82 S N -0.561 115.471 115.700 0.554 0.000 2.592 82 S HA 0.039 4.509 4.470 -0.000 0.000 0.271 82 S C 1.395 176.257 174.600 0.436 0.000 1.326 82 S CA -0.418 58.002 58.200 0.367 0.000 1.024 82 S CB 1.930 65.328 63.200 0.330 0.000 0.921 82 S HN 0.211 nan 8.310 nan 0.000 0.527 83 H N 1.645 120.839 119.070 0.207 0.000 2.352 83 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 83 H C 1.656 177.168 175.328 0.306 0.000 1.097 83 H CA 2.329 58.526 56.048 0.249 0.000 1.311 83 H CB -0.113 29.699 29.762 0.082 0.000 1.377 83 H HN 0.736 nan 8.280 nan 0.000 0.504 84 I N -0.052 120.746 120.570 0.381 0.000 2.264 84 I HA -0.291 3.878 4.170 -0.000 0.000 0.248 84 I C 2.381 178.673 176.117 0.291 0.000 1.111 84 I CA 1.045 62.527 61.300 0.304 0.000 1.382 84 I CB -0.396 37.758 38.000 0.258 0.000 1.060 84 I HN 0.149 nan 8.210 nan 0.000 0.418 85 F N 0.133 120.168 119.950 0.141 0.000 2.187 85 F HA -0.112 4.415 4.527 -0.000 0.000 0.295 85 F C 1.762 177.494 175.800 -0.114 0.000 1.091 85 F CA 1.160 59.167 58.000 0.011 0.000 1.308 85 F CB -0.375 38.649 39.000 0.040 0.000 1.030 85 F HN -0.017 nan 8.300 nan 0.000 0.487 86 W N -2.248 119.006 121.300 -0.077 0.000 2.683 86 W HA 0.103 4.763 4.660 -0.000 0.000 0.267 86 W C 1.264 177.539 176.519 -0.408 0.000 1.243 86 W CA 0.494 57.652 57.345 -0.311 0.000 1.380 86 W CB -0.665 28.663 29.460 -0.221 0.000 1.063 86 W HN -0.120 nan 8.180 nan 0.000 0.599 87 Y N 0.093 120.301 120.300 -0.154 0.000 2.584 87 Y HA 0.230 4.780 4.550 -0.000 0.000 0.254 87 Y C 0.568 176.339 175.900 -0.215 0.000 1.177 87 Y CA 0.171 58.079 58.100 -0.320 0.000 1.216 87 Y CB 0.083 38.078 38.460 -0.776 0.000 1.172 87 Y HN -0.102 nan 8.280 nan 0.000 0.529 88 E N 0.226 120.432 120.200 0.010 0.000 2.723 88 E HA 0.197 4.547 4.350 -0.000 0.000 0.219 88 E C 0.301 176.918 176.600 0.028 0.000 1.060 88 E CA -0.075 56.369 56.400 0.074 0.000 1.291 88 E CB 0.509 30.295 29.700 0.143 0.000 1.265 88 E HN 0.174 nan 8.360 nan 0.000 0.438 89 V N -0.409 119.498 119.914 -0.011 0.000 3.473 89 V HA -0.361 3.759 4.120 -0.000 0.000 0.186 89 V C 1.224 177.295 176.094 -0.038 0.000 0.493 89 V CA 1.086 63.368 62.300 -0.031 0.000 1.050 89 V CB -2.615 29.204 31.823 -0.007 0.000 1.180 89 V HN 0.731 nan 8.190 nan 0.000 1.120 90 G N -1.681 107.091 108.800 -0.047 0.000 2.179 90 G HA2 0.019 3.979 3.960 -0.000 0.000 0.257 90 G HA3 0.019 3.979 3.960 -0.000 0.000 0.257 90 G C 0.565 175.461 174.900 -0.005 0.000 1.010 90 G CA 0.637 45.714 45.100 -0.038 0.000 0.736 90 G HN 2.384 nan 8.290 nan 0.000 0.513 94 V N 1.060 120.975 119.914 0.002 0.000 2.307 94 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 94 V C 2.391 178.484 176.094 -0.002 0.000 1.045 94 V CA 2.237 64.535 62.300 -0.002 0.000 1.024 94 V CB -0.672 31.147 31.823 -0.006 0.000 0.651 94 V HN 0.462 nan 8.190 nan 0.000 0.449 95 L N -0.245 120.978 121.223 0.000 0.000 2.068 95 L HA 0.008 4.348 4.340 -0.000 0.000 0.204 95 L C 2.312 179.181 176.870 -0.001 0.000 1.076 95 L CA 1.866 56.704 54.840 -0.003 0.000 0.753 95 L CB -0.877 41.180 42.059 -0.005 0.000 0.910 95 L HN 0.236 nan 8.230 nan 0.000 0.439 96 S N -1.309 114.395 115.700 0.006 0.000 2.512 96 S HA 0.308 4.778 4.470 -0.000 0.000 0.216 96 S C 1.294 175.903 174.600 0.015 0.000 1.006 96 S CA 0.437 58.644 58.200 0.011 0.000 0.915 96 S CB 0.412 63.623 63.200 0.019 0.000 0.824 96 S HN 0.521 nan 8.310 nan 0.000 0.497 97 G N 2.298 111.106 108.800 0.013 0.000 2.249 97 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.273 97 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.273 97 G C 0.204 175.116 174.900 0.021 0.000 1.036 97 G CA 0.495 45.604 45.100 0.014 0.000 0.824 97 G HN 0.854 nan 8.290 nan 0.000 0.504 101 H N 2.419 121.358 119.070 -0.217 0.000 2.632 101 H HA 0.405 4.961 4.556 -0.000 0.000 0.258 101 H C -2.566 172.613 175.328 -0.248 0.000 1.278 101 H CA -1.868 54.061 56.048 -0.198 0.000 1.352 101 H CB 1.081 30.759 29.762 -0.139 0.000 1.418 101 H HN 0.039 nan 8.280 nan 0.000 0.513 102 P HA -0.006 nan 4.420 nan 0.000 0.267 102 P C -0.661 176.647 177.300 0.013 0.000 1.209 102 P CA 0.024 62.997 63.100 -0.213 0.000 0.763 102 P CB 0.963 32.458 31.700 -0.342 0.000 0.816 103 V N 6.674 126.597 119.914 0.015 0.000 2.483 103 V HA 0.343 4.463 4.120 -0.000 0.000 0.297 103 V C -1.981 174.132 176.094 0.031 0.000 1.027 103 V CA -2.115 60.201 62.300 0.027 0.000 0.855 103 V CB 1.864 33.680 31.823 -0.012 0.000 0.995 103 V HN 0.528 nan 8.190 nan 0.000 0.424 104 P HA 0.266 nan 4.420 nan 0.000 0.269 104 P C -0.093 177.208 177.300 0.002 0.000 1.209 104 P CA 0.348 63.469 63.100 0.035 0.000 0.776 104 P CB 1.279 32.999 31.700 0.033 0.000 0.876 105 G N -0.054 108.733 108.800 -0.021 0.000 2.574 105 G HA2 0.639 4.599 3.960 -0.000 0.000 0.299 105 G HA3 0.639 4.599 3.960 -0.000 0.000 0.299 105 G C -1.158 173.689 174.900 -0.088 0.000 1.298 105 G CA -0.625 44.438 45.100 -0.063 0.000 0.952 105 G HN 0.553 nan 8.290 nan 0.000 0.477 106 K N 0.015 120.363 120.400 -0.085 0.000 2.299 106 K HA 0.553 4.873 4.320 -0.000 0.000 0.268 106 K C 0.517 177.052 176.600 -0.109 0.000 1.075 106 K CA -0.190 56.049 56.287 -0.080 0.000 0.936 106 K CB -0.753 31.717 32.500 -0.051 0.000 1.228 106 K HN 0.915 nan 8.250 nan 0.000 0.454 107 N N 1.094 119.704 118.700 -0.149 0.000 2.758 107 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 107 N C 0.973 176.343 175.510 -0.234 0.000 1.076 107 N CA 0.809 53.762 53.050 -0.161 0.000 0.696 107 N CB -1.023 37.418 38.487 -0.077 0.000 0.979 107 N HN 1.434 nan 8.380 nan 0.000 0.550 108 G N -1.940 106.583 108.800 -0.461 0.000 2.225 108 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.254 108 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.254 108 G C 0.318 175.143 174.900 -0.125 0.000 0.988 108 G CA 0.635 45.492 45.100 -0.405 0.000 0.625 108 G HN 0.933 nan 8.290 nan 0.000 0.527 112 P HA -0.166 nan 4.420 nan 0.000 0.216 112 P C 0.790 178.064 177.300 -0.044 0.000 1.154 112 P CA 1.899 64.973 63.100 -0.044 0.000 0.865 112 P CB 0.209 31.884 31.700 -0.041 0.000 0.789 113 D N -1.687 118.691 120.400 -0.037 0.000 2.219 113 D HA -0.169 4.471 4.640 -0.000 0.000 0.205 113 D C 1.349 177.621 176.300 -0.047 0.000 0.970 113 D CA 1.089 55.068 54.000 -0.035 0.000 0.851 113 D CB -1.006 39.779 40.800 -0.025 0.000 0.943 113 D HN 0.087 nan 8.370 nan 0.000 0.488 114 D N 0.175 120.546 120.400 -0.048 0.000 2.149 114 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 114 D C 2.278 178.524 176.300 -0.090 0.000 0.972 114 D CA 0.582 54.548 54.000 -0.055 0.000 0.835 114 D CB -0.113 40.663 40.800 -0.040 0.000 0.966 114 D HN 0.174 nan 8.370 nan 0.000 0.476 115 V N 0.941 120.798 119.914 -0.094 0.000 2.343 115 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 115 V C 2.563 178.557 176.094 -0.167 0.000 1.051 115 V CA 1.564 63.784 62.300 -0.133 0.000 1.036 115 V CB -0.402 31.359 31.823 -0.102 0.000 0.654 115 V HN 0.104 nan 8.190 nan 0.000 0.451 116 R N 0.460 120.886 120.500 -0.123 0.000 2.083 116 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 116 R C 2.347 178.555 176.300 -0.153 0.000 1.137 116 R CA 1.817 57.839 56.100 -0.129 0.000 0.951 116 R CB -0.220 30.050 30.300 -0.050 0.000 0.851 116 R HN 0.441 nan 8.270 nan 0.000 0.434 117 K N -0.347 119.983 120.400 -0.117 0.000 2.211 117 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 117 K C 1.907 178.409 176.600 -0.162 0.000 1.050 117 K CA 1.047 57.269 56.287 -0.108 0.000 0.945 117 K CB 0.011 32.470 32.500 -0.068 0.000 0.732 117 K HN 0.261 nan 8.250 nan 0.000 0.451 118 A N 1.453 124.126 122.820 -0.245 0.000 2.066 118 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 118 A C 1.064 178.352 177.584 -0.493 0.000 1.157 118 A CA 0.315 52.067 52.037 -0.474 0.000 0.670 118 A CB -0.349 18.259 19.000 -0.654 0.000 0.804 118 A HN 0.137 nan 8.150 nan 0.000 0.453 119 I N 1.884 122.244 120.570 -0.350 0.000 2.683 119 I HA 0.005 4.175 4.170 -0.000 0.000 0.286 119 I C 0.240 176.228 176.117 -0.215 0.000 1.175 119 I CA -0.265 60.850 61.300 -0.308 0.000 1.429 119 I CB 0.350 38.096 38.000 -0.423 0.000 1.371 119 I HN 0.214 nan 8.210 nan 0.000 0.569 120 R N 6.630 127.040 120.500 -0.150 0.000 2.438 120 R HA 0.348 4.688 4.340 -0.000 0.000 0.287 120 R C -2.227 174.083 176.300 0.017 0.000 1.077 120 R CA -1.688 54.351 56.100 -0.102 0.000 1.034 120 R CB -0.078 30.198 30.300 -0.039 0.000 0.993 120 R HN 0.312 nan 8.270 nan 0.000 0.459 121 P HA 0.173 nan 4.420 nan 0.000 0.274 121 P C -0.282 177.175 177.300 0.262 0.000 1.237 121 P CA -0.295 62.914 63.100 0.182 0.000 0.793 121 P CB 0.483 32.323 31.700 0.233 0.000 0.977 122 R N 2.117 122.720 120.500 0.172 0.000 2.357 122 R HA 0.232 4.572 4.340 -0.000 0.000 0.330 122 R C 0.015 176.382 176.300 0.113 0.000 1.102 122 R CA -0.031 56.151 56.100 0.136 0.000 0.974 122 R CB -1.256 29.096 30.300 0.087 0.000 1.002 122 R HN 0.649 nan 8.270 nan 0.000 0.463 123 N N 2.394 121.151 118.700 0.096 0.000 2.308 123 N HA 0.163 4.903 4.740 -0.000 0.000 0.283 123 N C 0.456 175.882 175.510 -0.140 0.000 1.105 123 N CA -0.584 52.416 53.050 -0.084 0.000 0.840 123 N CB 1.934 40.221 38.487 -0.334 0.000 1.633 123 N HN 0.385 nan 8.380 nan 0.000 0.476 124 I N 2.500 122.978 120.570 -0.154 0.000 2.399 124 I HA -0.257 3.913 4.170 -0.000 0.000 0.254 124 I C 1.460 177.428 176.117 -0.248 0.000 1.146 124 I CA 1.322 62.511 61.300 -0.184 0.000 1.412 124 I CB 0.001 37.865 38.000 -0.227 0.000 1.076 124 I HN 0.559 nan 8.210 nan 0.000 0.432 125 H N -0.129 118.730 119.070 -0.351 0.000 2.502 125 H HA 0.029 4.585 4.556 -0.000 0.000 0.283 125 H C -0.115 175.140 175.328 -0.122 0.000 1.015 125 H CA 0.464 56.315 56.048 -0.329 0.000 1.298 125 H CB 0.045 29.482 29.762 -0.541 0.000 1.411 125 H HN 0.175 nan 8.280 nan 0.000 0.556 126 F N 1.833 121.856 119.950 0.123 0.000 2.450 126 F HA 0.369 4.895 4.527 -0.000 0.000 0.332 126 F C -1.756 174.073 175.800 0.049 0.000 1.093 126 F CA -3.796 54.250 58.000 0.077 0.000 1.003 126 F CB 0.548 39.590 39.000 0.070 0.000 1.151 126 F HN -0.116 nan 8.300 nan 0.000 0.474 127 P HA 0.233 nan 4.420 nan 0.000 0.276 127 P C -0.823 176.554 177.300 0.128 0.000 1.261 127 P CA -0.711 62.472 63.100 0.138 0.000 0.800 127 P CB 1.129 32.891 31.700 0.103 0.000 1.066 128 R N 0.152 120.705 120.500 0.087 0.000 2.308 128 R HA 0.282 4.622 4.340 -0.000 0.000 0.305 128 R C -0.501 175.826 176.300 0.046 0.000 1.053 128 R CA -0.247 55.896 56.100 0.071 0.000 0.957 128 R CB 0.128 30.464 30.300 0.061 0.000 1.022 128 R HN 0.354 nan 8.270 nan 0.000 0.461 129 T N 3.313 117.881 114.554 0.023 0.000 2.738 129 T HA 0.052 4.402 4.350 -0.000 0.000 0.294 129 T C 0.979 175.676 174.700 -0.006 0.000 0.914 129 T CA -0.102 61.990 62.100 -0.013 0.000 1.052 129 T CB 0.872 69.694 68.868 -0.077 0.000 0.897 129 T HN 0.754 nan 8.240 nan 0.000 0.522 130 S N 2.775 118.479 115.700 0.007 0.000 2.526 130 S HA 0.362 4.832 4.470 -0.000 0.000 0.220 130 S C 0.011 174.606 174.600 -0.009 0.000 1.017 130 S CA -0.535 57.675 58.200 0.017 0.000 0.930 130 S CB 0.037 63.265 63.200 0.046 0.000 0.856 130 S HN 0.438 nan 8.310 nan 0.000 0.497 131 L N 0.759 121.966 121.223 -0.027 0.000 2.472 131 L HA 0.672 5.012 4.340 -0.000 0.000 0.260 131 L C -2.029 174.807 176.870 -0.056 0.000 0.963 131 L CA -0.744 54.059 54.840 -0.063 0.000 0.829 131 L CB 1.987 44.024 42.059 -0.037 0.000 1.348 131 L HN 0.214 nan 8.230 nan 0.000 0.408 132 I N 4.025 124.554 120.570 -0.068 0.000 2.436 132 I HA 0.750 4.920 4.170 -0.000 0.000 0.289 132 I C -0.314 175.798 176.117 -0.009 0.000 1.010 132 I CA -0.629 60.642 61.300 -0.048 0.000 1.098 132 I CB 1.958 39.922 38.000 -0.061 0.000 1.266 132 I HN 0.788 nan 8.210 nan 0.000 0.434 133 A N 7.846 130.683 122.820 0.029 0.000 2.330 133 A HA 0.884 5.204 4.320 -0.000 0.000 0.327 133 A C -0.728 176.893 177.584 0.061 0.000 1.155 133 A CA -0.458 51.632 52.037 0.089 0.000 0.803 133 A CB 0.864 19.958 19.000 0.158 0.000 1.208 133 A HN 0.670 nan 8.150 nan 0.000 0.477 134 I N 1.184 121.777 120.570 0.038 0.000 2.545 134 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 134 I C -0.172 175.954 176.117 0.014 0.000 1.040 134 I CA -0.314 61.002 61.300 0.025 0.000 1.068 134 I CB 2.240 40.238 38.000 -0.003 0.000 1.251 134 I HN 0.794 nan 8.210 nan 0.000 0.424 135 E N 5.535 125.769 120.200 0.056 0.000 2.092 135 E HA 0.217 4.567 4.350 -0.000 0.000 0.271 135 E C -1.010 175.596 176.600 0.010 0.000 0.919 135 E CA -0.594 55.830 56.400 0.040 0.000 0.760 135 E CB 0.997 30.750 29.700 0.088 0.000 1.106 135 E HN 0.417 nan 8.360 nan 0.000 0.408 136 N N 3.121 121.778 118.700 -0.072 0.000 2.437 136 N HA 0.129 4.868 4.740 -0.000 0.000 0.259 136 N C -1.642 173.811 175.510 -0.095 0.000 0.983 136 N CA 0.367 53.338 53.050 -0.131 0.000 0.937 136 N CB 1.015 39.301 38.487 -0.334 0.000 1.122 136 N HN 0.685 nan 8.380 nan 0.000 0.499 137 T N 0.552 115.081 114.554 -0.041 0.000 1.707 137 T HA -0.180 4.170 4.350 -0.000 0.000 0.639 137 T C -0.823 173.896 174.700 0.033 0.000 0.934 137 T CA -0.441 61.658 62.100 -0.003 0.000 3.388 137 T CB -2.064 66.799 68.868 -0.008 0.000 1.984 137 T HN 0.680 nan 8.240 nan 0.000 0.452 138 H N 4.337 123.392 119.070 -0.026 0.000 2.742 138 H HA 0.319 4.875 4.556 -0.000 0.000 0.302 138 H C 1.163 176.489 175.328 -0.003 0.000 1.069 138 H CA 0.311 56.358 56.048 -0.002 0.000 1.446 138 H CB 1.429 31.193 29.762 0.003 0.000 1.462 138 H HN 0.686 nan 8.280 nan 0.000 0.499 139 N N 4.499 123.048 118.700 -0.251 0.000 2.028 139 N HA -0.203 4.536 4.740 -0.000 0.000 0.194 139 N C 1.946 177.395 175.510 -0.101 0.000 1.050 139 N CA 1.648 54.605 53.050 -0.154 0.000 0.848 139 N CB -0.161 38.228 38.487 -0.163 0.000 1.038 139 N HN 0.598 nan 8.380 nan 0.000 0.423 140 R N 0.416 120.803 120.500 -0.187 0.000 2.133 140 R HA -0.075 4.265 4.340 -0.000 0.000 0.247 140 R C 1.979 178.347 176.300 0.113 0.000 1.151 140 R CA 2.019 58.106 56.100 -0.022 0.000 0.971 140 R CB -0.861 29.433 30.300 -0.010 0.000 0.866 140 R HN 0.486 nan 8.270 nan 0.000 0.447 141 S N -1.995 113.898 115.700 0.322 0.000 2.603 141 S HA 0.186 4.656 4.470 -0.000 0.000 0.220 141 S C 1.041 175.690 174.600 0.083 0.000 0.967 141 S CA 0.273 58.576 58.200 0.173 0.000 0.920 141 S CB 0.352 63.618 63.200 0.110 0.000 0.773 141 S HN 0.594 nan 8.310 nan 0.000 0.529 142 G N 0.130 108.972 108.800 0.070 0.000 2.186 142 G HA2 0.291 4.251 3.960 -0.000 0.000 0.130 142 G HA3 0.291 4.251 3.960 -0.000 0.000 0.130 142 G C 0.692 175.601 174.900 0.015 0.000 1.031 142 G CA -0.160 44.954 45.100 0.024 0.000 0.697 142 G HN 1.648 nan 8.290 nan 0.000 0.494 143 G N -0.553 108.262 108.800 0.025 0.000 2.295 143 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.287 143 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.287 143 G C 0.503 175.404 174.900 0.001 0.000 1.055 143 G CA 0.708 45.813 45.100 0.007 0.000 0.922 143 G HN 0.860 nan 8.290 nan 0.000 0.503 144 R N -0.760 119.761 120.500 0.036 0.000 2.539 144 R HA 0.405 4.745 4.340 -0.000 0.000 0.275 144 R C 0.495 176.802 176.300 0.011 0.000 1.077 144 R CA -0.627 55.482 56.100 0.015 0.000 1.097 144 R CB 0.879 31.189 30.300 0.017 0.000 1.018 144 R HN 0.174 nan 8.270 nan 0.000 0.483 145 V N 3.413 123.324 119.914 -0.005 0.000 2.408 145 V HA 0.100 4.220 4.120 -0.000 0.000 0.267 145 V C 0.503 176.600 176.094 0.005 0.000 1.047 145 V CA -0.668 61.630 62.300 -0.003 0.000 0.937 145 V CB 1.386 33.220 31.823 0.017 0.000 0.999 145 V HN 0.373 nan 8.190 nan 0.000 0.472 146 V N 8.519 128.426 119.914 -0.012 0.000 2.508 146 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 146 V C -1.930 174.199 176.094 0.058 0.000 1.041 146 V CA -1.387 60.913 62.300 0.001 0.000 1.016 146 V CB 1.015 32.825 31.823 -0.022 0.000 0.984 146 V HN 0.767 nan 8.190 nan 0.000 0.478 147 P HA 0.051 nan 4.420 nan 0.000 0.269 147 P C 0.659 178.039 177.300 0.133 0.000 1.209 147 P CA -0.314 62.840 63.100 0.090 0.000 0.776 147 P CB 0.648 32.369 31.700 0.036 0.000 0.876 148 L N 3.243 124.567 121.223 0.169 0.000 2.079 148 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 148 L C 1.982 178.863 176.870 0.018 0.000 1.081 148 L CA 2.029 56.962 54.840 0.155 0.000 0.752 148 L CB -1.028 41.053 42.059 0.036 0.000 0.896 148 L HN 0.317 nan 8.230 nan 0.000 0.433 149 E N -0.243 119.947 120.200 -0.018 0.000 2.153 149 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 149 E C 1.989 178.530 176.600 -0.098 0.000 0.988 149 E CA 1.475 57.826 56.400 -0.081 0.000 0.811 149 E CB -0.348 29.323 29.700 -0.050 0.000 0.746 149 E HN 0.666 nan 8.360 nan 0.000 0.466 150 N N -0.321 118.350 118.700 -0.048 0.000 2.106 150 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 150 N C 1.718 177.188 175.510 -0.067 0.000 1.029 150 N CA 1.847 54.869 53.050 -0.047 0.000 0.848 150 N CB -0.157 38.319 38.487 -0.019 0.000 1.007 150 N HN 0.223 nan 8.380 nan 0.000 0.423 151 I N 0.403 120.948 120.570 -0.041 0.000 2.226 151 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 151 I C 2.455 178.459 176.117 -0.188 0.000 1.100 151 I CA 0.978 62.258 61.300 -0.034 0.000 1.374 151 I CB -0.346 37.715 38.000 0.103 0.000 1.057 151 I HN 0.284 nan 8.210 nan 0.000 0.413 152 K N 1.434 121.567 120.400 -0.444 0.000 2.009 152 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 152 K C 1.968 178.326 176.600 -0.403 0.000 1.049 152 K CA 1.862 57.611 56.287 -0.896 0.000 0.929 152 K CB -0.080 31.844 32.500 -0.960 0.000 0.714 152 K HN 0.319 nan 8.250 nan 0.000 0.440 153 E N 0.410 120.466 120.200 -0.239 0.000 2.058 153 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 153 E C 2.111 178.656 176.600 -0.091 0.000 0.997 153 E CA 1.594 57.914 56.400 -0.133 0.000 0.801 153 E CB -0.156 29.487 29.700 -0.094 0.000 0.746 153 E HN 0.392 nan 8.360 nan 0.000 0.450 154 I N 0.724 121.243 120.570 -0.084 0.000 2.361 154 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 154 I C 2.756 178.854 176.117 -0.032 0.000 1.133 154 I CA 0.456 61.726 61.300 -0.051 0.000 1.413 154 I CB -0.249 37.724 38.000 -0.044 0.000 1.073 154 I HN 0.321 nan 8.210 nan 0.000 0.424 155 C N 0.684 119.960 119.300 -0.039 0.000 2.429 155 C HA -0.173 4.286 4.460 -0.000 0.000 0.277 155 C C 3.024 178.026 174.990 0.020 0.000 1.262 155 C CA 1.873 60.900 59.018 0.016 0.000 1.733 155 C CB -1.013 26.777 27.740 0.084 0.000 2.010 155 C HN 0.477 nan 8.230 nan 0.000 0.483 156 T N 1.243 115.790 114.554 -0.011 0.000 2.720 156 T HA -0.113 4.236 4.350 -0.000 0.000 0.268 156 T C 1.628 176.342 174.700 0.023 0.000 1.037 156 T CA 2.006 64.108 62.100 0.003 0.000 1.144 156 T CB -0.296 68.558 68.868 -0.022 0.000 0.864 156 T HN 0.601 nan 8.240 nan 0.000 0.444 157 I N 1.126 121.714 120.570 0.031 0.000 2.252 157 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 157 I C 2.905 179.119 176.117 0.160 0.000 1.102 157 I CA 1.018 62.375 61.300 0.096 0.000 1.385 157 I CB -0.468 37.564 38.000 0.053 0.000 1.064 157 I HN 0.190 nan 8.210 nan 0.000 0.414 158 A N 1.199 124.064 122.820 0.074 0.000 1.877 158 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 158 A C 2.634 180.265 177.584 0.080 0.000 1.186 158 A CA 2.646 54.723 52.037 0.065 0.000 0.620 158 A CB -0.979 18.029 19.000 0.014 0.000 0.822 158 A HN 0.369 nan 8.150 nan 0.000 0.443 159 K N 0.307 120.739 120.400 0.053 0.000 2.032 159 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 159 K C 1.725 178.333 176.600 0.014 0.000 1.048 159 K CA 1.901 58.209 56.287 0.035 0.000 0.927 159 K CB -1.085 31.434 32.500 0.032 0.000 0.712 159 K HN 0.776 nan 8.250 nan 0.000 0.441 160 E N -0.394 119.799 120.200 -0.011 0.000 2.209 160 E HA -0.156 4.193 4.350 -0.000 0.000 0.196 160 E C 1.695 178.158 176.600 -0.228 0.000 0.993 160 E CA 1.121 57.447 56.400 -0.124 0.000 0.819 160 E CB -0.078 29.514 29.700 -0.181 0.000 0.745 160 E HN 0.726 nan 8.360 nan 0.000 0.477 161 H N -1.027 118.039 119.070 -0.006 0.000 2.622 161 H HA 0.163 4.719 4.556 -0.000 0.000 0.269 161 H C 1.101 176.428 175.328 -0.000 0.000 0.977 161 H CA 0.656 56.701 56.048 -0.005 0.000 1.179 161 H CB 1.191 30.944 29.762 -0.015 0.000 1.458 161 H HN 0.281 nan 8.280 nan 0.000 0.531 162 G N 1.942 110.795 108.800 0.088 0.000 2.221 162 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.265 162 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.265 162 G C 0.062 174.997 174.900 0.059 0.000 1.041 162 G CA 0.173 45.309 45.100 0.060 0.000 0.807 162 G HN 0.312 nan 8.290 nan 0.000 0.502 163 I N 0.402 121.005 120.570 0.056 0.000 2.392 163 I HA 0.259 4.429 4.170 -0.000 0.000 0.295 163 I C 0.406 176.506 176.117 -0.028 0.000 0.985 163 I CA -1.094 60.214 61.300 0.014 0.000 1.221 163 I CB 1.019 39.017 38.000 -0.004 0.000 1.366 163 I HN 0.016 nan 8.210 nan 0.000 0.467 164 N N 4.341 122.994 118.700 -0.079 0.000 2.482 164 N HA 0.289 5.029 4.740 -0.000 0.000 0.260 164 N C -0.815 174.555 175.510 -0.234 0.000 1.236 164 N CA -0.135 52.793 53.050 -0.204 0.000 0.938 164 N CB 1.820 40.056 38.487 -0.418 0.000 1.128 164 N HN 0.187 nan 8.380 nan 0.000 0.448 165 V N 1.670 121.438 119.914 -0.243 0.000 2.483 165 V HA 0.184 4.304 4.120 -0.000 0.000 0.297 165 V C -0.211 175.810 176.094 -0.122 0.000 1.027 165 V CA -0.722 61.495 62.300 -0.138 0.000 0.855 165 V CB 1.541 33.334 31.823 -0.051 0.000 0.995 165 V HN 0.638 nan 8.190 nan 0.000 0.424 166 H N 5.648 124.625 119.070 -0.156 0.000 2.489 166 H HA 0.592 5.148 4.556 -0.000 0.000 0.343 166 H C -1.415 173.910 175.328 -0.005 0.000 1.086 166 H CA -0.753 55.258 56.048 -0.062 0.000 1.198 166 H CB 1.857 31.624 29.762 0.008 0.000 1.490 166 H HN 0.563 nan 8.280 nan 0.000 0.504 167 I N 4.577 124.826 120.570 -0.536 0.000 2.330 167 I HA -0.007 4.163 4.170 -0.000 0.000 0.289 167 I C 0.117 175.903 176.117 -0.551 0.000 1.001 167 I CA -0.574 60.499 61.300 -0.379 0.000 1.193 167 I CB 1.252 39.147 38.000 -0.177 0.000 1.345 167 I HN 0.534 nan 8.210 nan 0.000 0.461 168 D N 6.475 126.705 120.400 -0.283 0.000 2.435 168 D HA 0.113 4.753 4.640 -0.000 0.000 0.230 168 D C 0.733 176.984 176.300 -0.082 0.000 1.215 168 D CA -0.118 53.817 54.000 -0.109 0.000 0.947 168 D CB 0.995 41.828 40.800 0.054 0.000 1.048 168 D HN 0.711 nan 8.370 nan 0.000 0.512 169 G N 2.602 111.359 108.800 -0.070 0.000 3.782 169 G HA2 0.337 4.297 3.960 -0.000 0.000 0.288 169 G HA3 0.337 4.297 3.960 -0.000 0.000 0.288 169 G C 1.269 176.207 174.900 0.062 0.000 1.300 169 G CA 0.205 45.292 45.100 -0.022 0.000 1.261 169 G HN 0.521 nan 8.290 nan 0.000 0.591 170 A N 1.265 124.100 122.820 0.026 0.000 1.927 170 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 170 A C 2.003 179.648 177.584 0.101 0.000 1.185 170 A CA 1.003 53.062 52.037 0.037 0.000 0.639 170 A CB -0.089 18.871 19.000 -0.066 0.000 0.820 170 A HN 0.401 nan 8.150 nan 0.000 0.451 171 R N -1.382 119.158 120.500 0.066 0.000 2.816 171 R HA 0.318 4.658 4.340 -0.000 0.000 0.382 171 R C 0.542 176.885 176.300 0.072 0.000 1.140 171 R CA -0.263 55.901 56.100 0.107 0.000 1.050 171 R CB 0.060 30.404 30.300 0.073 0.000 1.396 171 R HN 0.430 nan 8.270 nan 0.000 0.583 172 I N 0.066 120.655 120.570 0.031 0.000 2.493 172 I HA -0.145 4.025 4.170 -0.000 0.000 0.254 172 I C 1.132 177.164 176.117 -0.142 0.000 1.160 172 I CA 1.447 62.671 61.300 -0.125 0.000 1.445 172 I CB 0.022 37.928 38.000 -0.157 0.000 1.086 172 I HN 0.159 nan 8.210 nan 0.000 0.433 173 F N 0.543 120.550 119.950 0.096 0.000 2.259 173 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 173 F C 2.164 178.026 175.800 0.103 0.000 1.088 173 F CA 1.292 59.334 58.000 0.070 0.000 1.358 173 F CB -0.991 38.044 39.000 0.059 0.000 1.040 173 F HN 0.150 nan 8.300 nan 0.000 0.505 174 N N 0.194 119.070 118.700 0.293 0.000 2.120 174 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 174 N C 2.010 177.681 175.510 0.269 0.000 1.024 174 N CA 1.296 54.551 53.050 0.341 0.000 0.852 174 N CB -0.439 38.244 38.487 0.326 0.000 1.003 174 N HN 0.217 nan 8.380 nan 0.000 0.424 175 A N 0.149 123.046 122.820 0.129 0.000 1.883 175 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 175 A C 2.299 180.000 177.584 0.194 0.000 1.186 175 A CA 1.978 54.061 52.037 0.078 0.000 0.624 175 A CB -1.166 17.769 19.000 -0.109 0.000 0.822 175 A HN 0.306 nan 8.150 nan 0.000 0.444 176 S N -0.600 115.235 115.700 0.226 0.000 2.359 176 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 176 S C 1.908 176.617 174.600 0.181 0.000 1.035 176 S CA 1.532 59.877 58.200 0.242 0.000 1.018 176 S CB -0.424 62.876 63.200 0.166 0.000 0.876 176 S HN 0.368 nan 8.310 nan 0.000 0.448 177 I N 1.892 122.586 120.570 0.207 0.000 2.286 177 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 177 I C 2.737 178.974 176.117 0.200 0.000 1.115 177 I CA 1.346 62.751 61.300 0.175 0.000 1.392 177 I CB -1.802 36.277 38.000 0.133 0.000 1.065 177 I HN 0.398 nan 8.210 nan 0.000 0.418 178 A N 0.518 123.487 122.820 0.248 0.000 1.930 178 A HA -0.122 4.197 4.320 -0.000 0.000 0.215 178 A C 2.444 180.093 177.584 0.109 0.000 1.176 178 A CA 1.764 53.902 52.037 0.168 0.000 0.632 178 A CB -0.522 18.514 19.000 0.060 0.000 0.819 178 A HN 0.522 nan 8.150 nan 0.000 0.445 179 S N -2.371 113.402 115.700 0.120 0.000 2.486 179 S HA 0.372 4.842 4.470 -0.000 0.000 0.220 179 S C 1.523 176.156 174.600 0.057 0.000 1.011 179 S CA 1.175 59.432 58.200 0.095 0.000 0.921 179 S CB -0.109 63.181 63.200 0.151 0.000 0.785 179 S HN 1.879 nan 8.310 nan 0.000 0.517 180 G N 0.581 109.416 108.800 0.058 0.000 2.159 180 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.256 180 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.256 180 G C 0.006 174.890 174.900 -0.027 0.000 0.977 180 G CA 0.119 45.231 45.100 0.020 0.000 0.652 180 G HN 0.751 nan 8.290 nan 0.000 0.531 181 V N 1.895 121.776 119.914 -0.055 0.000 2.406 181 V HA 0.415 4.535 4.120 -0.000 0.000 0.272 181 V C -1.451 174.515 176.094 -0.214 0.000 1.043 181 V CA -1.549 60.624 62.300 -0.211 0.000 0.915 181 V CB 1.454 32.991 31.823 -0.476 0.000 0.988 181 V HN 0.094 nan 8.190 nan 0.000 0.466 182 P HA 0.037 nan 4.420 nan 0.000 0.269 182 P C 1.056 178.207 177.300 -0.249 0.000 1.209 182 P CA -0.099 62.895 63.100 -0.176 0.000 0.776 182 P CB 0.683 32.290 31.700 -0.156 0.000 0.876 183 V N 2.227 121.975 119.914 -0.276 0.000 2.594 183 V HA -0.285 3.835 4.120 -0.000 0.000 0.253 183 V C 1.731 177.638 176.094 -0.311 0.000 1.069 183 V CA 1.985 64.069 62.300 -0.359 0.000 1.082 183 V CB -1.564 29.614 31.823 -1.075 0.000 0.680 183 V HN 0.570 nan 8.190 nan 0.000 0.469 184 K N 0.163 120.375 120.400 -0.313 0.000 2.209 184 K HA -0.143 4.176 4.320 -0.000 0.000 0.204 184 K C 1.871 178.387 176.600 -0.141 0.000 1.048 184 K CA 1.668 57.853 56.287 -0.171 0.000 0.940 184 K CB -0.363 32.053 32.500 -0.140 0.000 0.729 184 K HN 0.443 nan 8.250 nan 0.000 0.451 185 E N 0.734 120.812 120.200 -0.204 0.000 2.072 185 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 185 E C 1.949 178.454 176.600 -0.158 0.000 0.982 185 E CA 1.175 57.430 56.400 -0.241 0.000 0.803 185 E CB -0.378 29.148 29.700 -0.290 0.000 0.755 185 E HN 0.438 nan 8.360 nan 0.000 0.453 186 Y N 1.082 121.365 120.300 -0.028 0.000 2.181 186 Y HA -0.103 4.446 4.550 -0.000 0.000 0.288 186 Y C 2.435 178.363 175.900 0.047 0.000 1.146 186 Y CA 1.003 59.133 58.100 0.050 0.000 1.164 186 Y CB -0.841 37.626 38.460 0.012 0.000 0.982 186 Y HN 0.028 nan 8.280 nan 0.000 0.515 187 A N -0.038 122.895 122.820 0.188 0.000 2.015 187 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 187 A C 2.559 180.156 177.584 0.023 0.000 1.163 187 A CA 1.478 53.602 52.037 0.145 0.000 0.646 187 A CB -1.409 17.741 19.000 0.250 0.000 0.806 187 A HN 0.460 nan 8.150 nan 0.000 0.448 188 G N -2.036 106.694 108.800 -0.115 0.000 2.498 188 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.219 188 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.219 188 G C 0.866 175.582 174.900 -0.307 0.000 1.119 188 G CA 0.848 45.787 45.100 -0.269 0.000 0.766 188 G HN 0.567 nan 8.290 nan 0.000 0.552 189 Y N 0.483 120.802 120.300 0.031 0.000 2.658 189 Y HA 0.655 5.205 4.550 -0.000 0.000 0.276 189 Y C 0.895 176.801 175.900 0.010 0.000 1.167 189 Y CA -0.736 57.376 58.100 0.020 0.000 1.230 189 Y CB 0.012 38.488 38.460 0.028 0.000 1.144 189 Y HN 0.279 nan 8.280 nan 0.000 0.529 190 A N -0.886 121.995 122.820 0.101 0.000 2.556 190 A HA 0.481 4.801 4.320 -0.000 0.000 0.294 190 A C 0.149 177.730 177.584 -0.006 0.000 1.091 190 A CA -0.598 51.463 52.037 0.040 0.000 0.704 190 A CB 1.160 20.175 19.000 0.026 0.000 1.300 190 A HN 0.155 nan 8.150 nan 0.000 0.406 191 D N 0.129 120.496 120.400 -0.054 0.000 2.216 191 D HA 0.065 4.705 4.640 -0.000 0.000 0.208 191 D C 0.619 176.818 176.300 -0.168 0.000 0.960 191 D CA 1.864 55.809 54.000 -0.091 0.000 0.861 191 D CB 0.343 41.084 40.800 -0.097 0.000 0.985 191 D HN 0.642 nan 8.370 nan 0.000 0.493 192 S N -0.232 115.397 115.700 -0.118 0.000 2.564 192 S HA 0.637 5.107 4.470 -0.000 0.000 0.274 192 S C -0.649 173.945 174.600 -0.009 0.000 1.124 192 S CA -0.801 57.349 58.200 -0.084 0.000 0.869 192 S CB 2.708 65.800 63.200 -0.181 0.000 1.105 192 S HN -0.124 nan 8.310 nan 0.000 0.472 196 C N 3.373 122.761 119.300 0.146 0.000 2.401 196 C HA 0.608 5.067 4.460 -0.000 0.000 0.365 196 C C 1.449 176.545 174.990 0.177 0.000 1.250 196 C CA -0.423 58.620 59.018 0.042 0.000 2.131 196 C CB 0.930 28.689 27.740 0.032 0.000 2.445 196 C HN 0.950 nan 8.230 nan 0.000 0.550 197 L N 1.945 123.218 121.223 0.084 0.000 2.609 197 L HA 0.091 4.431 4.340 -0.000 0.000 0.230 197 L C 1.488 178.417 176.870 0.098 0.000 1.087 197 L CA 0.370 55.298 54.840 0.148 0.000 0.874 197 L CB -0.322 41.823 42.059 0.144 0.000 1.114 197 L HN 0.811 nan 8.230 nan 0.000 0.488 201 L N 1.029 122.299 121.223 0.079 0.000 2.599 201 L HA 0.141 4.480 4.340 -0.000 0.000 0.230 201 L C 1.514 178.408 176.870 0.040 0.000 1.141 201 L CA 0.381 55.249 54.840 0.047 0.000 0.877 201 L CB -0.230 41.869 42.059 0.066 0.000 1.009 201 L HN 0.388 nan 8.230 nan 0.000 0.447 202 C N -0.177 119.150 119.300 0.045 0.000 4.400 202 C HA -0.195 4.265 4.460 -0.000 0.000 0.275 202 C C 1.456 176.466 174.990 0.034 0.000 1.391 202 C CA -0.164 58.875 59.018 0.035 0.000 1.816 202 C CB -2.900 24.860 27.740 0.034 0.000 1.404 202 C HN 0.613 nan 8.230 nan 0.000 0.754 203 A N 0.685 123.533 122.820 0.046 0.000 2.351 203 A HA 0.552 4.872 4.320 -0.000 0.000 0.257 203 A C -0.457 177.154 177.584 0.044 0.000 1.087 203 A CA -0.308 51.759 52.037 0.050 0.000 0.798 203 A CB 0.337 19.383 19.000 0.077 0.000 1.033 203 A HN 0.284 nan 8.150 nan 0.000 0.488 204 P HA 0.047 nan 4.420 nan 0.000 0.219 204 P C -0.345 176.979 177.300 0.041 0.000 1.150 204 P CA 0.887 64.007 63.100 0.035 0.000 0.814 204 P CB 0.159 31.879 31.700 0.033 0.000 0.787 205 V N -2.048 117.909 119.914 0.072 0.000 2.932 205 V HA 0.715 4.835 4.120 -0.000 0.000 0.307 205 V C -0.094 176.074 176.094 0.123 0.000 1.147 205 V CA -0.202 62.144 62.300 0.075 0.000 0.951 205 V CB 1.487 33.363 31.823 0.088 0.000 1.031 205 V HN 0.338 nan 8.190 nan 0.000 0.426 206 G N 2.867 111.663 108.800 -0.006 0.000 2.587 206 G HA2 0.266 4.226 3.960 -0.000 0.000 0.686 206 G HA3 0.266 4.226 3.960 -0.000 0.000 0.686 206 G C -0.720 174.091 174.900 -0.148 0.000 1.236 206 G CA -0.112 44.898 45.100 -0.150 0.000 0.820 206 G HN 1.002 nan 8.290 nan 0.000 0.645 207 S N -1.612 113.885 115.700 -0.337 0.000 2.685 207 S HA 0.893 5.363 4.470 -0.000 0.000 0.282 207 S C -0.506 173.832 174.600 -0.437 0.000 1.159 207 S CA -0.377 57.617 58.200 -0.343 0.000 0.833 207 S CB 2.323 65.361 63.200 -0.270 0.000 1.151 207 S HN 1.480 nan 8.310 nan 0.000 0.485 208 V N 1.268 120.798 119.914 -0.640 0.000 2.841 208 V HA 0.610 4.730 4.120 -0.000 0.000 0.310 208 V C -1.084 174.814 176.094 -0.328 0.000 1.090 208 V CA -0.662 61.349 62.300 -0.483 0.000 0.930 208 V CB 2.023 33.504 31.823 -0.570 0.000 1.014 208 V HN 0.657 nan 8.190 nan 0.000 0.425 209 V N 4.049 123.911 119.914 -0.087 0.000 2.459 209 V HA 0.707 4.827 4.120 -0.000 0.000 0.295 209 V C -0.283 175.878 176.094 0.110 0.000 1.029 209 V CA -0.573 61.758 62.300 0.052 0.000 0.874 209 V CB 1.904 33.801 31.823 0.122 0.000 0.985 209 V HN 0.783 nan 8.190 nan 0.000 0.438 210 V N 1.708 121.685 119.914 0.106 0.000 2.864 210 V HA 1.154 5.274 4.120 -0.000 0.000 0.314 210 V C 0.130 176.315 176.094 0.152 0.000 1.073 210 V CA 0.140 62.506 62.300 0.110 0.000 0.956 210 V CB 1.335 33.157 31.823 -0.002 0.000 1.023 210 V HN 1.273 nan 8.190 nan 0.000 0.435 211 G N 1.586 110.494 108.800 0.179 0.000 2.335 211 G HA2 0.356 4.316 3.960 -0.000 0.000 0.291 211 G HA3 0.356 4.316 3.960 -0.000 0.000 0.291 211 G C -1.821 173.188 174.900 0.181 0.000 1.261 211 G CA -0.594 44.593 45.100 0.144 0.000 0.871 211 G HN 0.751 nan 8.290 nan 0.000 0.491 212 D N -0.002 120.500 120.400 0.170 0.000 2.368 212 D HA 0.301 4.941 4.640 -0.000 0.000 0.240 212 D C 1.728 178.139 176.300 0.185 0.000 1.169 212 D CA -0.283 53.811 54.000 0.156 0.000 0.906 212 D CB 1.105 41.983 40.800 0.130 0.000 1.187 212 D HN 0.468 nan 8.370 nan 0.000 0.435 213 R N 0.727 121.299 120.500 0.120 0.000 2.094 213 R HA -0.163 4.176 4.340 -0.000 0.000 0.239 213 R C 1.599 177.946 176.300 0.078 0.000 1.137 213 R CA 1.754 57.908 56.100 0.089 0.000 0.943 213 R CB -0.282 30.056 30.300 0.063 0.000 0.850 213 R HN 0.616 nan 8.270 nan 0.000 0.433 214 D N 0.427 120.879 120.400 0.086 0.000 2.144 214 D HA -0.217 4.423 4.640 -0.000 0.000 0.199 214 D C 1.852 178.191 176.300 0.065 0.000 0.984 214 D CA 1.087 55.126 54.000 0.065 0.000 0.834 214 D CB -0.529 40.314 40.800 0.072 0.000 0.955 214 D HN 0.250 nan 8.370 nan 0.000 0.465 215 F N 1.618 121.561 119.950 -0.012 0.000 2.113 215 F HA -0.089 4.438 4.527 -0.000 0.000 0.297 215 F C 2.238 178.003 175.800 -0.059 0.000 1.103 215 F CA 0.947 58.916 58.000 -0.052 0.000 1.248 215 F CB -0.174 38.798 39.000 -0.046 0.000 0.999 215 F HN -0.211 nan 8.300 nan 0.000 0.475 216 I N 0.923 121.432 120.570 -0.103 0.000 2.286 216 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 216 I C 2.416 178.406 176.117 -0.212 0.000 1.115 216 I CA 1.616 62.795 61.300 -0.200 0.000 1.392 216 I CB -1.426 36.592 38.000 0.030 0.000 1.065 216 I HN 0.398 nan 8.210 nan 0.000 0.418 217 E N 0.988 121.112 120.200 -0.127 0.000 2.077 217 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 217 E C 2.384 178.889 176.600 -0.158 0.000 0.989 217 E CA 1.093 57.430 56.400 -0.104 0.000 0.800 217 E CB 0.083 29.750 29.700 -0.054 0.000 0.746 217 E HN 0.380 nan 8.360 nan 0.000 0.452 218 R N -0.180 120.192 120.500 -0.213 0.000 2.081 218 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 218 R C 2.388 178.504 176.300 -0.307 0.000 1.131 218 R CA 1.028 56.991 56.100 -0.230 0.000 0.960 218 R CB -0.265 29.900 30.300 -0.225 0.000 0.856 218 R HN 0.163 nan 8.270 nan 0.000 0.436 219 A N 1.076 123.598 122.820 -0.497 0.000 1.933 219 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 219 A C 2.127 179.557 177.584 -0.257 0.000 1.175 219 A CA 1.195 52.954 52.037 -0.464 0.000 0.628 219 A CB -0.420 18.173 19.000 -0.679 0.000 0.814 219 A HN 0.215 nan 8.150 nan 0.000 0.444 220 R N -0.175 120.200 120.500 -0.208 0.000 2.081 220 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 220 R C 2.251 178.486 176.300 -0.108 0.000 1.131 220 R CA 1.823 57.847 56.100 -0.126 0.000 0.960 220 R CB -0.237 30.008 30.300 -0.092 0.000 0.856 220 R HN 0.527 nan 8.270 nan 0.000 0.436 221 K N -0.227 120.104 120.400 -0.116 0.000 2.097 221 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 221 K C 1.857 178.403 176.600 -0.091 0.000 1.049 221 K CA 1.293 57.525 56.287 -0.093 0.000 0.933 221 K CB -0.084 32.364 32.500 -0.087 0.000 0.717 221 K HN 0.249 nan 8.250 nan 0.000 0.442 222 A N 1.414 124.166 122.820 -0.114 0.000 1.898 222 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 222 A C 2.112 179.643 177.584 -0.088 0.000 1.181 222 A CA 1.408 53.384 52.037 -0.101 0.000 0.620 222 A CB -0.537 18.388 19.000 -0.126 0.000 0.819 222 A HN 0.358 nan 8.150 nan 0.000 0.442 223 R N -0.236 120.206 120.500 -0.097 0.000 2.091 223 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 223 R C 1.130 177.392 176.300 -0.063 0.000 1.136 223 R CA 1.629 57.679 56.100 -0.082 0.000 0.959 223 R CB -0.218 30.031 30.300 -0.084 0.000 0.856 223 R HN 0.353 nan 8.270 nan 0.000 0.437 227 G N 0.682 109.462 108.800 -0.034 0.000 2.131 227 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.201 227 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.201 227 G C 0.681 175.564 174.900 -0.029 0.000 1.000 227 G CA 0.168 45.251 45.100 -0.027 0.000 0.680 227 G HN 0.475 nan 8.290 nan 0.000 0.514 228 G N -0.105 108.671 108.800 -0.040 0.000 3.042 228 G HA2 0.525 4.484 3.960 -0.000 0.000 0.212 228 G HA3 0.525 4.484 3.960 -0.000 0.000 0.212 228 G C 0.994 175.880 174.900 -0.023 0.000 1.166 228 G CA 1.033 46.105 45.100 -0.046 0.000 0.767 228 G HN 1.101 nan 8.290 nan 0.000 0.546 232 Q N 2.281 122.105 119.800 0.040 0.000 3.141 232 Q HA 0.403 4.743 4.340 -0.000 0.000 0.304 232 Q C 0.597 176.607 176.000 0.016 0.000 1.305 232 Q CA 0.411 56.228 55.803 0.022 0.000 0.929 232 Q CB 0.152 28.897 28.738 0.012 0.000 1.701 232 Q HN 0.520 nan 8.270 nan 0.000 0.483 233 A N 0.005 122.841 122.820 0.026 0.000 2.248 233 A HA 0.015 4.335 4.320 -0.000 0.000 0.210 233 A C 1.970 179.508 177.584 -0.076 0.000 1.174 233 A CA 0.935 52.986 52.037 0.022 0.000 0.750 233 A CB -0.343 18.719 19.000 0.103 0.000 0.780 233 A HN 0.607 nan 8.150 nan 0.000 0.478 234 G N -0.443 108.316 108.800 -0.068 0.000 2.462 234 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 234 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 234 G C 1.386 176.234 174.900 -0.088 0.000 1.121 234 G CA 1.148 46.190 45.100 -0.098 0.000 0.758 234 G HN 0.323 nan 8.290 nan 0.000 0.559 235 V N 0.716 120.600 119.914 -0.050 0.000 2.392 235 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 235 V C 2.832 178.904 176.094 -0.038 0.000 1.059 235 V CA 1.521 63.802 62.300 -0.031 0.000 1.051 235 V CB -0.289 31.530 31.823 -0.007 0.000 0.658 235 V HN 0.385 nan 8.190 nan 0.000 0.455 236 L N -0.231 120.963 121.223 -0.048 0.000 2.127 236 L HA 0.041 4.381 4.340 -0.000 0.000 0.203 236 L C 2.696 179.478 176.870 -0.147 0.000 1.080 236 L CA 1.179 56.001 54.840 -0.029 0.000 0.768 236 L CB -0.807 41.312 42.059 0.100 0.000 0.924 236 L HN 0.304 nan 8.230 nan 0.000 0.444 237 A N 0.442 123.059 122.820 -0.338 0.000 2.019 237 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 237 A C 2.537 180.015 177.584 -0.176 0.000 1.164 237 A CA 1.586 53.380 52.037 -0.404 0.000 0.644 237 A CB -0.558 18.157 19.000 -0.475 0.000 0.805 237 A HN 0.390 nan 8.150 nan 0.000 0.449 238 A N -0.019 122.731 122.820 -0.115 0.000 1.908 238 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 238 A C 2.484 180.045 177.584 -0.039 0.000 1.181 238 A CA 2.156 54.155 52.037 -0.062 0.000 0.627 238 A CB -0.951 18.022 19.000 -0.045 0.000 0.818 238 A HN 1.067 nan 8.150 nan 0.000 0.445 239 A N -0.692 122.110 122.820 -0.030 0.000 1.968 239 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 239 A C 2.375 179.965 177.584 0.009 0.000 1.169 239 A CA 1.692 53.727 52.037 -0.004 0.000 0.638 239 A CB -1.256 17.750 19.000 0.011 0.000 0.812 239 A HN 0.714 nan 8.150 nan 0.000 0.446 240 G N 0.212 109.012 108.800 -0.000 0.000 2.418 240 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 240 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 240 G C 1.505 176.433 174.900 0.048 0.000 1.158 240 G CA 1.128 46.253 45.100 0.042 0.000 0.771 240 G HN 0.475 nan 8.290 nan 0.000 0.545 241 I N 0.444 121.019 120.570 0.010 0.000 2.226 241 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 241 I C 2.626 178.751 176.117 0.014 0.000 1.100 241 I CA 0.864 62.176 61.300 0.019 0.000 1.374 241 I CB -0.164 37.834 38.000 -0.003 0.000 1.057 241 I HN 0.157 nan 8.210 nan 0.000 0.413 242 I N 0.568 121.140 120.570 0.004 0.000 2.315 242 I HA -0.248 3.921 4.170 -0.000 0.000 0.248 242 I C 2.792 178.903 176.117 -0.009 0.000 1.117 242 I CA 1.112 62.410 61.300 -0.005 0.000 1.404 242 I CB -0.447 37.550 38.000 -0.005 0.000 1.071 242 I HN 0.172 nan 8.210 nan 0.000 0.419 243 A N 0.931 123.755 122.820 0.008 0.000 1.858 243 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 243 A C 2.367 179.924 177.584 -0.044 0.000 1.190 243 A CA 1.460 53.499 52.037 0.003 0.000 0.617 243 A CB -0.940 18.090 19.000 0.050 0.000 0.827 243 A HN 0.389 nan 8.150 nan 0.000 0.443 244 L N -0.173 121.047 121.223 -0.006 0.000 2.083 244 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 244 L C 2.803 179.599 176.870 -0.125 0.000 1.083 244 L CA 2.097 56.898 54.840 -0.066 0.000 0.752 244 L CB -0.336 41.784 42.059 0.102 0.000 0.899 244 L HN 0.721 nan 8.230 nan 0.000 0.433 245 T N -4.418 110.100 114.554 -0.060 0.000 3.037 245 T HA 0.102 4.452 4.350 -0.000 0.000 0.251 245 T C 0.827 175.489 174.700 -0.064 0.000 1.079 245 T CA -0.111 61.955 62.100 -0.057 0.000 1.067 245 T CB 0.375 69.229 68.868 -0.022 0.000 0.948 245 T HN 0.154 nan 8.240 nan 0.000 0.496 249 D N 1.901 122.249 120.400 -0.087 0.000 2.123 249 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 249 D C 1.948 178.205 176.300 -0.072 0.000 0.992 249 D CA 2.023 55.986 54.000 -0.063 0.000 0.833 249 D CB -0.195 40.575 40.800 -0.050 0.000 0.954 249 D HN 0.699 nan 8.370 nan 0.000 0.455 250 R N 0.902 121.359 120.500 -0.071 0.000 2.357 250 R HA 0.030 4.370 4.340 -0.000 0.000 0.202 250 R C 2.065 178.304 176.300 -0.101 0.000 1.047 250 R CA 0.383 56.441 56.100 -0.071 0.000 1.034 250 R CB -0.592 29.678 30.300 -0.050 0.000 0.875 250 R HN 0.184 nan 8.270 nan 0.000 0.473 251 L N 0.816 121.959 121.223 -0.134 0.000 2.191 251 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 251 L C 3.108 179.710 176.870 -0.446 0.000 1.103 251 L CA 1.838 56.543 54.840 -0.225 0.000 0.769 251 L CB -0.779 41.163 42.059 -0.196 0.000 0.908 251 L HN 0.498 nan 8.230 nan 0.000 0.438 252 K N 0.494 120.702 120.400 -0.320 0.000 2.152 252 K HA -0.219 4.100 4.320 -0.000 0.000 0.206 252 K C 1.773 178.299 176.600 -0.124 0.000 1.048 252 K CA 1.793 57.934 56.287 -0.244 0.000 0.933 252 K CB -0.753 31.692 32.500 -0.093 0.000 0.721 252 K HN 0.522 nan 8.250 nan 0.000 0.447 253 E N 0.473 120.613 120.200 -0.099 0.000 2.106 253 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 253 E C 1.694 178.281 176.600 -0.022 0.000 0.984 253 E CA 1.019 57.390 56.400 -0.050 0.000 0.806 253 E CB -0.026 29.644 29.700 -0.050 0.000 0.750 253 E HN 0.580 nan 8.360 nan 0.000 0.458 254 D N 0.080 120.459 120.400 -0.035 0.000 2.178 254 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 254 D C 1.740 178.140 176.300 0.166 0.000 0.980 254 D CA 1.080 55.108 54.000 0.046 0.000 0.842 254 D CB -0.310 40.531 40.800 0.069 0.000 0.948 254 D HN 0.447 nan 8.370 nan 0.000 0.472 255 H N 0.662 119.753 119.070 0.034 0.000 2.357 255 H HA -0.000 4.556 4.556 -0.000 0.000 0.301 255 H C 1.929 177.281 175.328 0.041 0.000 1.082 255 H CA 0.681 56.752 56.048 0.039 0.000 1.342 255 H CB 0.289 30.074 29.762 0.040 0.000 1.389 255 H HN 0.214 nan 8.280 nan 0.000 0.511 256 E N 0.854 121.150 120.200 0.160 0.000 2.077 256 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 256 E C 1.771 178.439 176.600 0.113 0.000 0.989 256 E CA 0.876 57.339 56.400 0.106 0.000 0.800 256 E CB -0.082 29.647 29.700 0.048 0.000 0.746 256 E HN 0.511 nan 8.360 nan 0.000 0.452 257 N N 0.397 119.148 118.700 0.085 0.000 2.142 257 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 257 N C 1.890 177.484 175.510 0.141 0.000 1.023 257 N CA 0.751 53.856 53.050 0.093 0.000 0.852 257 N CB -0.065 38.443 38.487 0.035 0.000 0.998 257 N HN 0.091 nan 8.380 nan 0.000 0.424 258 A N 1.464 124.352 122.820 0.113 0.000 1.898 258 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 258 A C 2.088 179.714 177.584 0.070 0.000 1.181 258 A CA 1.131 53.217 52.037 0.082 0.000 0.620 258 A CB -0.469 18.573 19.000 0.071 0.000 0.819 258 A HN 0.225 nan 8.150 nan 0.000 0.442 259 R N -1.777 118.779 120.500 0.092 0.000 2.075 259 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 259 R C 1.939 178.290 176.300 0.086 0.000 1.126 259 R CA 1.697 57.839 56.100 0.069 0.000 0.963 259 R CB -0.478 29.869 30.300 0.080 0.000 0.858 259 R HN 0.436 nan 8.270 nan 0.000 0.435 260 F N 1.190 121.137 119.950 -0.005 0.000 2.095 260 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 260 F C 1.912 177.699 175.800 -0.022 0.000 1.104 260 F CA 1.580 59.575 58.000 -0.008 0.000 1.232 260 F CB -0.505 38.494 39.000 -0.000 0.000 0.987 260 F HN 0.124 nan 8.300 nan 0.000 0.475 261 L N 0.742 122.015 121.223 0.082 0.000 2.012 261 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 261 L C 2.427 179.201 176.870 -0.160 0.000 1.073 261 L CA 2.230 57.043 54.840 -0.045 0.000 0.748 261 L CB -1.430 40.636 42.059 0.012 0.000 0.891 261 L HN 0.169 nan 8.230 nan 0.000 0.431 262 A N -0.490 122.263 122.820 -0.112 0.000 1.858 262 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 262 A C 2.272 179.767 177.584 -0.147 0.000 1.190 262 A CA 2.006 53.968 52.037 -0.125 0.000 0.617 262 A CB -0.979 17.976 19.000 -0.076 0.000 0.827 262 A HN 0.506 nan 8.150 nan 0.000 0.443 263 L N -0.634 120.496 121.223 -0.155 0.000 2.012 263 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 263 L C 2.621 179.356 176.870 -0.225 0.000 1.073 263 L CA 1.581 56.319 54.840 -0.171 0.000 0.748 263 L CB -0.468 41.490 42.059 -0.169 0.000 0.891 263 L HN 0.268 nan 8.230 nan 0.000 0.431 264 K N 0.163 120.362 120.400 -0.336 0.000 2.057 264 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 264 K C 2.114 178.597 176.600 -0.195 0.000 1.050 264 K CA 1.186 57.286 56.287 -0.311 0.000 0.935 264 K CB -0.493 31.748 32.500 -0.432 0.000 0.715 264 K HN 0.308 nan 8.250 nan 0.000 0.439 265 L N 0.965 122.069 121.223 -0.199 0.000 2.083 265 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 265 L C 2.521 179.340 176.870 -0.085 0.000 1.083 265 L CA 1.112 55.865 54.840 -0.145 0.000 0.752 265 L CB -0.381 41.499 42.059 -0.299 0.000 0.899 265 L HN 0.087 nan 8.230 nan 0.000 0.433 266 K N 0.738 121.066 120.400 -0.120 0.000 2.057 266 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 266 K C 1.870 178.385 176.600 -0.142 0.000 1.049 266 K CA 1.515 57.736 56.287 -0.110 0.000 0.931 266 K CB -0.107 32.335 32.500 -0.097 0.000 0.714 266 K HN 0.270 nan 8.250 nan 0.000 0.440 267 E N -0.063 120.050 120.200 -0.145 0.000 2.110 267 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 267 E C 1.998 178.484 176.600 -0.190 0.000 0.988 267 E CA 1.418 57.733 56.400 -0.142 0.000 0.804 267 E CB -0.178 29.446 29.700 -0.126 0.000 0.745 267 E HN 0.360 nan 8.360 nan 0.000 0.458 268 I N -0.435 119.994 120.570 -0.235 0.000 2.394 268 I HA -0.138 4.031 4.170 -0.000 0.000 0.251 268 I C 1.703 177.313 176.117 -0.845 0.000 1.136 268 I CA 1.187 62.249 61.300 -0.397 0.000 1.425 268 I CB -0.014 37.817 38.000 -0.281 0.000 1.079 268 I HN 0.316 nan 8.210 nan 0.000 0.425 269 G N -1.133 107.232 108.800 -0.725 0.000 2.198 269 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.156 269 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.156 269 G C -0.041 174.507 174.900 -0.587 0.000 1.012 269 G CA -0.735 43.931 45.100 -0.725 0.000 0.692 269 G HN 0.113 nan 8.290 nan 0.000 0.492 270 Y N 1.275 121.311 120.300 -0.439 0.000 2.379 270 Y HA 0.528 5.077 4.550 -0.000 0.000 0.337 270 Y C 1.352 177.193 175.900 -0.098 0.000 1.238 270 Y CA 0.578 58.583 58.100 -0.158 0.000 1.405 270 Y CB 1.380 39.740 38.460 -0.166 0.000 1.310 270 Y HN 0.071 nan 8.280 nan 0.000 0.569 271 S N 3.069 118.862 115.700 0.154 0.000 3.072 271 S HA 0.459 4.929 4.470 -0.000 0.000 0.306 271 S C -0.844 173.770 174.600 0.023 0.000 1.207 271 S CA -0.572 57.663 58.200 0.059 0.000 1.008 271 S CB -1.551 61.678 63.200 0.049 0.000 1.390 271 S HN 0.506 nan 8.310 nan 0.000 0.523 272 V N 2.152 122.064 119.914 -0.004 0.000 3.130 272 V HA 0.714 4.834 4.120 -0.000 0.000 0.310 272 V C -0.909 175.163 176.094 -0.036 0.000 1.158 272 V CA -1.205 61.074 62.300 -0.034 0.000 1.029 272 V CB 2.274 34.055 31.823 -0.070 0.000 1.057 272 V HN 0.513 nan 8.190 nan 0.000 0.436 273 N N 2.349 121.026 118.700 -0.039 0.000 2.696 273 N HA 0.397 5.137 4.740 -0.000 0.000 0.246 273 N C -2.427 173.060 175.510 -0.038 0.000 1.057 273 N CA -1.229 51.800 53.050 -0.035 0.000 0.867 273 N CB 1.881 40.352 38.487 -0.027 0.000 1.141 273 N HN 0.480 nan 8.380 nan 0.000 0.517 274 P HA -0.177 nan 4.420 nan 0.000 0.219 274 P C 1.408 178.690 177.300 -0.030 0.000 1.146 274 P CA 1.127 64.202 63.100 -0.042 0.000 0.808 274 P CB 0.414 32.084 31.700 -0.050 0.000 0.779 275 E N -0.393 119.791 120.200 -0.027 0.000 2.268 275 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 275 E C 0.638 177.225 176.600 -0.021 0.000 0.995 275 E CA 1.252 57.639 56.400 -0.021 0.000 0.836 275 E CB -0.877 28.811 29.700 -0.019 0.000 0.763 275 E HN 0.262 nan 8.360 nan 0.000 0.491 276 D N 0.897 121.282 120.400 -0.024 0.000 2.348 276 D HA 0.057 4.697 4.640 -0.000 0.000 0.211 276 D C 0.104 176.386 176.300 -0.030 0.000 0.998 276 D CA 0.156 54.141 54.000 -0.025 0.000 0.873 276 D CB 0.593 41.380 40.800 -0.023 0.000 0.925 276 D HN -0.004 nan 8.370 nan 0.000 0.524 277 V N 2.254 122.148 119.914 -0.032 0.000 2.356 277 V HA 0.112 4.231 4.120 -0.000 0.000 0.258 277 V C 1.102 177.166 176.094 -0.051 0.000 1.065 277 V CA 0.074 62.351 62.300 -0.039 0.000 0.935 277 V CB 1.198 33.002 31.823 -0.031 0.000 1.061 277 V HN -0.105 nan 8.190 nan 0.000 0.484 278 K N 2.142 122.491 120.400 -0.086 0.000 2.412 278 K HA 0.193 4.513 4.320 -0.000 0.000 0.202 278 K C 1.073 177.481 176.600 -0.320 0.000 1.102 278 K CA 0.595 56.808 56.287 -0.123 0.000 1.027 278 K CB 1.197 33.649 32.500 -0.079 0.000 0.931 278 K HN 0.798 nan 8.250 nan 0.000 0.557 279 T N -0.673 113.660 114.554 -0.368 0.000 2.511 279 T HA 0.266 4.616 4.350 -0.000 0.000 0.209 279 T C 0.335 174.860 174.700 -0.292 0.000 0.805 279 T CA -0.578 61.067 62.100 -0.759 0.000 1.241 279 T CB 0.218 68.855 68.868 -0.385 0.000 1.785 279 T HN 0.030 nan 8.240 nan 0.000 0.492 283 I N 4.995 125.547 120.570 -0.029 0.000 2.331 283 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 283 I C -0.174 175.922 176.117 -0.036 0.000 0.998 283 I CA -0.327 60.959 61.300 -0.023 0.000 1.267 283 I CB 1.535 39.526 38.000 -0.015 0.000 1.386 283 I HN 0.559 nan 8.210 nan 0.000 0.476 284 L N 7.499 128.704 121.223 -0.030 0.000 2.325 284 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 284 L C -0.191 176.672 176.870 -0.012 0.000 1.004 284 L CA -0.593 54.225 54.840 -0.037 0.000 0.823 284 L CB 0.892 42.906 42.059 -0.074 0.000 1.236 284 L HN 0.575 nan 8.230 nan 0.000 0.415 285 R N 2.118 122.614 120.500 -0.008 0.000 2.404 285 R HA 0.304 4.644 4.340 -0.000 0.000 0.291 285 R C 0.475 176.764 176.300 -0.018 0.000 1.025 285 R CA -0.167 55.925 56.100 -0.013 0.000 0.991 285 R CB 1.183 31.477 30.300 -0.009 0.000 1.053 285 R HN 0.690 nan 8.270 nan 0.000 0.479 286 T N -2.692 111.832 114.554 -0.050 0.000 3.206 286 T HA -0.054 4.296 4.350 -0.000 0.000 0.253 286 T C 1.072 175.736 174.700 -0.060 0.000 1.042 286 T CA -0.155 61.890 62.100 -0.093 0.000 0.931 286 T CB -0.169 68.616 68.868 -0.138 0.000 1.029 286 T HN 0.631 nan 8.240 nan 0.000 0.564 287 D N 3.194 123.577 120.400 -0.029 0.000 2.133 287 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 287 D C 1.348 177.638 176.300 -0.017 0.000 0.997 287 D CA 1.398 55.387 54.000 -0.019 0.000 0.840 287 D CB -0.560 40.235 40.800 -0.008 0.000 0.947 287 D HN 0.608 nan 8.370 nan 0.000 0.452 288 N N 0.470 119.166 118.700 -0.006 0.000 2.295 288 N HA 0.067 4.807 4.740 -0.000 0.000 0.221 288 N C 0.015 175.497 175.510 -0.046 0.000 1.129 288 N CA -0.176 52.869 53.050 -0.009 0.000 0.836 288 N CB 0.001 38.505 38.487 0.028 0.000 1.040 288 N HN 0.287 nan 8.380 nan 0.000 0.494 289 L N 0.001 121.187 121.223 -0.060 0.000 2.330 289 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 289 L C 0.934 177.778 176.870 -0.043 0.000 1.013 289 L CA -0.942 53.849 54.840 -0.082 0.000 0.816 289 L CB 1.748 43.704 42.059 -0.172 0.000 1.287 289 L HN -0.184 nan 8.230 nan 0.000 0.435 290 K N 1.619 122.031 120.400 0.020 0.000 2.522 290 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 290 K C -0.193 176.432 176.600 0.042 0.000 1.026 290 K CA 0.219 56.535 56.287 0.048 0.000 1.119 290 K CB -0.289 32.267 32.500 0.094 0.000 0.856 290 K HN 0.495 nan 8.250 nan 0.000 0.513 291 V N -1.195 118.692 119.914 -0.045 0.000 3.078 291 V HA 0.472 4.592 4.120 -0.000 0.000 0.311 291 V C -0.408 175.628 176.094 -0.096 0.000 1.138 291 V CA -1.606 60.638 62.300 -0.093 0.000 1.007 291 V CB 1.982 33.639 31.823 -0.278 0.000 1.045 291 V HN 0.134 nan 8.190 nan 0.000 0.432 292 N N 2.239 120.909 118.700 -0.050 0.000 2.476 292 N HA 0.546 5.286 4.740 -0.000 0.000 0.287 292 N C 1.189 176.661 175.510 -0.063 0.000 1.262 292 N CA 0.060 53.081 53.050 -0.049 0.000 0.980 292 N CB 1.059 39.544 38.487 -0.004 0.000 1.163 292 N HN 1.067 nan 8.380 nan 0.000 0.592 293 A N -0.283 122.454 122.820 -0.138 0.000 1.884 293 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 293 A C 1.911 179.402 177.584 -0.156 0.000 1.197 293 A CA 1.677 53.608 52.037 -0.176 0.000 0.637 293 A CB -1.377 17.418 19.000 -0.341 0.000 0.827 293 A HN 0.797 nan 8.150 nan 0.000 0.450 294 H N -0.913 118.181 119.070 0.040 0.000 2.353 294 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 294 H C 2.464 177.800 175.328 0.014 0.000 1.090 294 H CA 1.347 57.411 56.048 0.026 0.000 1.327 294 H CB -0.924 28.848 29.762 0.016 0.000 1.383 294 H HN 0.521 nan 8.280 nan 0.000 0.508 295 G N 0.277 109.137 108.800 0.100 0.000 2.408 295 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 295 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 295 G C 1.567 176.452 174.900 -0.026 0.000 1.150 295 G CA 0.287 45.403 45.100 0.027 0.000 0.776 295 G HN 0.289 nan 8.290 nan 0.000 0.542 296 F N 1.247 121.068 119.950 -0.214 0.000 2.206 296 F HA 0.094 4.621 4.527 -0.000 0.000 0.298 296 F C 2.383 178.117 175.800 -0.109 0.000 1.090 296 F CA 0.092 57.942 58.000 -0.250 0.000 1.323 296 F CB 0.016 38.907 39.000 -0.180 0.000 1.028 296 F HN -0.022 nan 8.300 nan 0.000 0.492 297 I N 0.460 121.003 120.570 -0.045 0.000 2.226 297 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 297 I C 2.394 178.444 176.117 -0.111 0.000 1.100 297 I CA 1.584 62.828 61.300 -0.093 0.000 1.374 297 I CB -1.419 36.587 38.000 0.011 0.000 1.057 297 I HN 0.191 nan 8.210 nan 0.000 0.413 298 E N 1.587 121.755 120.200 -0.053 0.000 2.077 298 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 298 E C 2.170 178.736 176.600 -0.057 0.000 0.989 298 E CA 1.781 58.161 56.400 -0.033 0.000 0.800 298 E CB -0.199 29.506 29.700 0.008 0.000 0.746 298 E HN 0.363 nan 8.360 nan 0.000 0.452 299 A N 0.515 123.287 122.820 -0.081 0.000 1.930 299 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 299 A C 2.341 179.836 177.584 -0.149 0.000 1.175 299 A CA 1.319 53.341 52.037 -0.024 0.000 0.627 299 A CB -0.693 18.380 19.000 0.121 0.000 0.815 299 A HN 0.355 nan 8.150 nan 0.000 0.443 300 L N -1.087 119.931 121.223 -0.340 0.000 2.017 300 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 300 L C 2.813 179.551 176.870 -0.221 0.000 1.073 300 L CA 1.772 56.375 54.840 -0.396 0.000 0.745 300 L CB -0.420 41.324 42.059 -0.524 0.000 0.894 300 L HN 0.476 nan 8.230 nan 0.000 0.432 301 R N 0.482 120.892 120.500 -0.151 0.000 2.081 301 R HA -0.235 4.104 4.340 -0.000 0.000 0.235 301 R C 2.055 178.316 176.300 -0.066 0.000 1.131 301 R CA 2.077 58.125 56.100 -0.087 0.000 0.960 301 R CB -0.274 29.994 30.300 -0.053 0.000 0.856 301 R HN 0.288 nan 8.270 nan 0.000 0.436 302 N N 0.038 118.705 118.700 -0.055 0.000 2.364 302 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 302 N C 1.125 176.613 175.510 -0.037 0.000 1.022 302 N CA 1.592 54.624 53.050 -0.029 0.000 0.883 302 N CB 0.041 38.526 38.487 -0.003 0.000 0.965 302 N HN 0.324 nan 8.380 nan 0.000 0.438 303 S N -2.287 113.373 115.700 -0.067 0.000 2.540 303 S HA 0.357 4.827 4.470 -0.000 0.000 0.218 303 S C 1.191 175.745 174.600 -0.075 0.000 0.977 303 S CA 0.151 58.310 58.200 -0.068 0.000 0.918 303 S CB 0.172 63.319 63.200 -0.089 0.000 0.806 303 S HN 0.423 nan 8.310 nan 0.000 0.496 304 G N 0.126 108.882 108.800 -0.074 0.000 2.144 304 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.218 304 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.218 304 G C -0.190 174.665 174.900 -0.075 0.000 0.988 304 G CA -0.118 44.946 45.100 -0.060 0.000 0.659 304 G HN 0.737 nan 8.290 nan 0.000 0.522 305 V N 1.362 121.204 119.914 -0.121 0.000 2.540 305 V HA 0.685 4.805 4.120 -0.000 0.000 0.302 305 V C 0.365 176.396 176.094 -0.105 0.000 1.035 305 V CA -0.829 61.392 62.300 -0.130 0.000 0.873 305 V CB 1.882 33.548 31.823 -0.262 0.000 0.992 305 V HN 0.292 nan 8.190 nan 0.000 0.428 306 L N 4.439 125.637 121.223 -0.043 0.000 2.296 306 L HA 0.939 5.279 4.340 -0.000 0.000 0.286 306 L C 0.140 177.017 176.870 0.011 0.000 1.023 306 L CA -0.243 54.587 54.840 -0.018 0.000 0.812 306 L CB 1.612 43.676 42.059 0.008 0.000 1.223 306 L HN 0.808 nan 8.230 nan 0.000 0.421 307 A N 3.539 126.363 122.820 0.007 0.000 2.602 307 A HA 0.636 4.956 4.320 -0.000 0.000 0.290 307 A C -1.473 176.134 177.584 0.038 0.000 1.114 307 A CA -0.767 51.293 52.037 0.038 0.000 0.683 307 A CB 1.662 20.697 19.000 0.058 0.000 1.281 307 A HN 0.761 nan 8.150 nan 0.000 0.416 308 N N -0.119 118.611 118.700 0.050 0.000 2.314 308 N HA 0.581 5.321 4.740 -0.000 0.000 0.304 308 N C -0.415 175.127 175.510 0.054 0.000 1.073 308 N CA -0.503 52.582 53.050 0.057 0.000 0.822 308 N CB 2.053 40.575 38.487 0.058 0.000 1.280 308 N HN 0.880 nan 8.380 nan 0.000 0.489 309 A N 1.057 123.913 122.820 0.060 0.000 2.328 309 A HA 0.297 4.617 4.320 -0.000 0.000 0.284 309 A C 1.056 178.666 177.584 0.043 0.000 1.160 309 A CA -0.532 51.511 52.037 0.010 0.000 0.818 309 A CB 0.193 19.150 19.000 -0.071 0.000 1.087 309 A HN 0.627 nan 8.150 nan 0.000 0.504 310 V N 0.511 120.433 119.914 0.013 0.000 3.643 310 V HA 0.371 4.490 4.120 -0.000 0.000 0.280 310 V C 0.556 176.648 176.094 -0.003 0.000 1.351 310 V CA 0.995 63.315 62.300 0.033 0.000 1.073 310 V CB -1.528 30.304 31.823 0.014 0.000 0.863 310 V HN 1.323 nan 8.190 nan 0.000 0.436 311 S N -0.931 114.750 115.700 -0.031 0.000 2.724 311 S HA 0.395 4.865 4.470 -0.000 0.000 0.278 311 S C -0.423 174.121 174.600 -0.093 0.000 1.190 311 S CA 0.157 58.337 58.200 -0.034 0.000 0.860 311 S CB 1.114 64.285 63.200 -0.048 0.000 1.206 311 S HN 0.055 nan 8.310 nan 0.000 0.507 312 D N 0.892 121.265 120.400 -0.046 0.000 2.355 312 D HA 0.149 4.789 4.640 -0.000 0.000 0.218 312 D C 1.365 177.592 176.300 -0.122 0.000 1.004 312 D CA 1.479 55.427 54.000 -0.087 0.000 0.880 312 D CB 0.168 41.003 40.800 0.058 0.000 0.911 312 D HN 0.723 nan 8.370 nan 0.000 0.528 313 T N -3.642 110.859 114.554 -0.089 0.000 3.058 313 T HA 0.273 4.623 4.350 -0.000 0.000 0.278 313 T C 0.376 175.039 174.700 -0.060 0.000 0.974 313 T CA -0.475 61.584 62.100 -0.068 0.000 0.893 313 T CB 0.585 69.430 68.868 -0.038 0.000 1.138 313 T HN -0.134 nan 8.240 nan 0.000 0.529 314 E N 0.661 120.821 120.200 -0.066 0.000 2.266 314 E HA 0.701 5.051 4.350 -0.000 0.000 0.268 314 E C -1.344 175.240 176.600 -0.028 0.000 0.879 314 E CA -0.812 55.565 56.400 -0.039 0.000 0.762 314 E CB 2.655 32.335 29.700 -0.033 0.000 1.199 314 E HN 0.285 nan 8.360 nan 0.000 0.422 315 I N 1.643 122.218 120.570 0.009 0.000 2.646 315 I HA 0.421 4.591 4.170 -0.000 0.000 0.299 315 I C -0.399 175.738 176.117 0.033 0.000 1.036 315 I CA -0.818 60.507 61.300 0.041 0.000 1.074 315 I CB 2.008 40.080 38.000 0.119 0.000 1.258 315 I HN 0.239 nan 8.210 nan 0.000 0.430 316 R N 6.362 126.884 120.500 0.036 0.000 2.387 316 R HA 0.668 5.008 4.340 -0.000 0.000 0.314 316 R C -1.789 174.539 176.300 0.046 0.000 0.958 316 R CA -0.587 55.530 56.100 0.027 0.000 0.846 316 R CB 1.128 31.437 30.300 0.015 0.000 1.147 316 R HN 0.595 nan 8.270 nan 0.000 0.447 317 L N 4.948 126.195 121.223 0.041 0.000 2.313 317 L HA 0.535 4.875 4.340 -0.000 0.000 0.283 317 L C -0.816 176.091 176.870 0.061 0.000 1.013 317 L CA -1.121 53.757 54.840 0.063 0.000 0.816 317 L CB 2.002 44.089 42.059 0.047 0.000 1.236 317 L HN 0.336 nan 8.230 nan 0.000 0.419 318 V N 1.175 121.144 119.914 0.092 0.000 2.540 318 V HA 0.474 4.593 4.120 -0.000 0.000 0.302 318 V C 0.278 176.471 176.094 0.164 0.000 1.035 318 V CA -0.601 61.768 62.300 0.116 0.000 0.873 318 V CB 2.083 33.977 31.823 0.118 0.000 0.992 318 V HN 0.869 nan 8.190 nan 0.000 0.428 319 T N 1.539 116.170 114.554 0.128 0.000 2.934 319 T HA 0.822 5.172 4.350 -0.000 0.000 0.283 319 T C -0.525 174.247 174.700 0.120 0.000 1.005 319 T CA -0.463 61.667 62.100 0.049 0.000 1.041 319 T CB 1.602 70.490 68.868 0.033 0.000 1.042 319 T HN 1.017 nan 8.240 nan 0.000 0.505 320 H N -0.594 118.506 119.070 0.050 0.000 2.887 320 H HA 0.377 4.933 4.556 -0.000 0.000 0.290 320 H C 0.523 175.867 175.328 0.026 0.000 1.429 320 H CA -0.917 55.154 56.048 0.040 0.000 1.137 320 H CB 0.958 30.742 29.762 0.037 0.000 1.824 320 H HN 0.609 nan 8.280 nan 0.000 0.520 321 K N -0.387 120.107 120.400 0.155 0.000 2.113 321 K HA -0.156 4.163 4.320 -0.000 0.000 0.208 321 K C 0.127 176.760 176.600 0.054 0.000 1.047 321 K CA 2.083 58.416 56.287 0.077 0.000 0.928 321 K CB -0.184 32.370 32.500 0.091 0.000 0.716 321 K HN 0.428 nan 8.250 nan 0.000 0.446 322 D N 0.912 121.428 120.400 0.194 0.000 2.319 322 D HA -0.010 4.629 4.640 -0.000 0.000 0.230 322 D C -0.174 176.087 176.300 -0.064 0.000 1.094 322 D CA 0.320 54.390 54.000 0.117 0.000 0.856 322 D CB 0.395 41.356 40.800 0.267 0.000 0.915 322 D HN 0.071 nan 8.370 nan 0.000 0.517 323 V N -0.552 119.188 119.914 -0.289 0.000 2.380 323 V HA 0.470 4.590 4.120 -0.000 0.000 0.286 323 V C 0.331 176.341 176.094 -0.140 0.000 1.015 323 V CA -1.079 61.081 62.300 -0.234 0.000 0.834 323 V CB 1.223 32.828 31.823 -0.363 0.000 1.009 323 V HN -0.022 nan 8.190 nan 0.000 0.428 324 S N 3.865 119.521 115.700 -0.073 0.000 2.645 324 S HA 0.503 4.972 4.470 -0.000 0.000 0.266 324 S C 1.030 175.600 174.600 -0.050 0.000 1.258 324 S CA -0.110 58.057 58.200 -0.056 0.000 0.990 324 S CB 1.752 64.929 63.200 -0.038 0.000 0.967 324 S HN 0.860 nan 8.310 nan 0.000 0.556 325 R N 1.399 121.860 120.500 -0.066 0.000 2.091 325 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 325 R C 1.882 178.152 176.300 -0.050 0.000 1.136 325 R CA 2.213 58.258 56.100 -0.092 0.000 0.959 325 R CB -1.581 28.621 30.300 -0.164 0.000 0.856 325 R HN 0.820 nan 8.270 nan 0.000 0.437 326 N N 0.311 118.988 118.700 -0.038 0.000 2.149 326 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 326 N C 0.977 176.497 175.510 0.016 0.000 1.019 326 N CA 1.782 54.826 53.050 -0.009 0.000 0.857 326 N CB -0.250 38.230 38.487 -0.011 0.000 0.997 326 N HN 0.290 nan 8.380 nan 0.000 0.426 327 D N -0.017 120.388 120.400 0.008 0.000 2.117 327 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 327 D C 1.861 178.192 176.300 0.053 0.000 0.987 327 D CA 0.607 54.619 54.000 0.020 0.000 0.829 327 D CB -0.124 40.675 40.800 -0.002 0.000 0.961 327 D HN 0.294 nan 8.370 nan 0.000 0.460 328 I N 1.354 121.961 120.570 0.062 0.000 2.226 328 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 328 I C 2.164 178.388 176.117 0.179 0.000 1.100 328 I CA 1.129 62.505 61.300 0.126 0.000 1.374 328 I CB -0.948 37.141 38.000 0.147 0.000 1.057 328 I HN 0.090 nan 8.210 nan 0.000 0.413 329 E N 0.415 120.712 120.200 0.162 0.000 2.110 329 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 329 E C 2.090 178.773 176.600 0.140 0.000 0.988 329 E CA 1.195 57.706 56.400 0.184 0.000 0.804 329 E CB -0.096 29.685 29.700 0.136 0.000 0.745 329 E HN 0.501 nan 8.360 nan 0.000 0.458 330 E N 0.632 120.892 120.200 0.100 0.000 2.051 330 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 330 E C 2.062 178.715 176.600 0.090 0.000 0.991 330 E CA 1.013 57.459 56.400 0.077 0.000 0.799 330 E CB -0.067 29.661 29.700 0.047 0.000 0.748 330 E HN 0.223 nan 8.360 nan 0.000 0.449 331 A N 1.002 123.890 122.820 0.113 0.000 1.902 331 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 331 A C 2.210 179.975 177.584 0.302 0.000 1.181 331 A CA 1.214 53.334 52.037 0.138 0.000 0.623 331 A CB -0.706 18.419 19.000 0.208 0.000 0.818 331 A HN 0.320 nan 8.150 nan 0.000 0.443 332 L N -0.482 120.932 121.223 0.318 0.000 2.046 332 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 332 L C 2.325 179.356 176.870 0.268 0.000 1.077 332 L CA 1.798 56.831 54.840 0.322 0.000 0.747 332 L CB -0.677 41.491 42.059 0.182 0.000 0.896 332 L HN 0.516 nan 8.230 nan 0.000 0.432 333 N N -0.091 118.718 118.700 0.182 0.000 2.223 333 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 333 N C 1.885 177.481 175.510 0.144 0.000 1.016 333 N CA 0.966 54.102 53.050 0.142 0.000 0.863 333 N CB -0.023 38.523 38.487 0.100 0.000 0.983 333 N HN 0.312 nan 8.380 nan 0.000 0.429 334 I N -0.155 120.485 120.570 0.117 0.000 2.333 334 I HA -0.178 3.992 4.170 -0.000 0.000 0.246 334 I C 1.431 177.625 176.117 0.129 0.000 1.106 334 I CA 0.807 62.139 61.300 0.053 0.000 1.411 334 I CB -0.129 37.826 38.000 -0.075 0.000 1.082 334 I HN 0.033 nan 8.210 nan 0.000 0.420 335 F N 1.373 121.429 119.950 0.177 0.000 2.161 335 F HA -0.255 4.271 4.527 -0.000 0.000 0.300 335 F C 2.584 178.678 175.800 0.489 0.000 1.089 335 F CA 1.894 60.084 58.000 0.316 0.000 1.282 335 F CB -0.468 38.639 39.000 0.179 0.000 1.010 335 F HN 0.128 nan 8.300 nan 0.000 0.485 336 E N 0.202 120.700 120.200 0.498 0.000 2.051 336 E HA -0.219 4.130 4.350 -0.000 0.000 0.192 336 E C 2.176 178.971 176.600 0.325 0.000 0.991 336 E CA 1.257 57.872 56.400 0.357 0.000 0.799 336 E CB 0.086 29.911 29.700 0.210 0.000 0.748 336 E HN 0.099 nan 8.360 nan 0.000 0.449 337 K N 0.459 121.007 120.400 0.246 0.000 2.057 337 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 337 K C 2.303 179.016 176.600 0.188 0.000 1.050 337 K CA 0.833 57.221 56.287 0.167 0.000 0.935 337 K CB -0.431 32.130 32.500 0.102 0.000 0.715 337 K HN 0.304 nan 8.250 nan 0.000 0.439 338 L N -0.072 121.332 121.223 0.301 0.000 2.191 338 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 338 L C 2.372 179.538 176.870 0.493 0.000 1.103 338 L CA 0.732 55.815 54.840 0.405 0.000 0.769 338 L CB -0.399 42.029 42.059 0.614 0.000 0.908 338 L HN 0.007 nan 8.230 nan 0.000 0.438 339 F N 1.081 121.241 119.950 0.350 0.000 2.102 339 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 339 F C 2.686 178.488 175.800 0.004 0.000 1.105 339 F CA 1.483 59.525 58.000 0.070 0.000 1.239 339 F CB -0.198 38.674 39.000 -0.213 0.000 0.991 339 F HN -0.109 nan 8.300 nan 0.000 0.474 340 R N 0.252 120.768 120.500 0.027 0.000 2.091 340 R HA -0.211 4.128 4.340 -0.000 0.000 0.238 340 R C 2.353 178.535 176.300 -0.197 0.000 1.136 340 R CA 1.838 57.881 56.100 -0.095 0.000 0.959 340 R CB -0.571 29.727 30.300 -0.003 0.000 0.856 340 R HN 0.299 nan 8.270 nan 0.000 0.437 341 K N 0.195 120.455 120.400 -0.233 0.000 2.097 341 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 341 K C 1.012 177.268 176.600 -0.572 0.000 1.050 341 K CA 1.324 57.335 56.287 -0.459 0.000 0.938 341 K CB 0.111 32.193 32.500 -0.697 0.000 0.718 341 K HN 0.063 nan 8.250 nan 0.000 0.442 342 F N 0.651 120.565 119.950 -0.060 0.000 2.678 342 F HA 0.172 4.699 4.527 -0.000 0.000 0.305 342 F C 1.055 176.707 175.800 -0.247 0.000 1.090 342 F CA -0.415 57.530 58.000 -0.091 0.000 1.272 342 F CB 0.285 39.295 39.000 0.016 0.000 1.060 342 F HN -0.036 nan 8.300 nan 0.000 0.576 343 S N 0.000 115.499 115.700 -0.335 0.000 2.498 343 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 343 S CA 0.000 57.893 58.200 -0.512 0.000 1.107 343 S CB 0.000 62.469 63.200 -1.218 0.000 0.593 343 S HN 0.000 nan 8.310 nan 0.000 0.517