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 3p83_1_E DATA FIRST_RESID 0 DATA SEQUENCE LMKAGIDEAG KGCVIGPLVV AGVACSDEDR LRKLGVKDSK KLSQGRREEL DATA SEQUENCE AEEIRKICRT EVLKVSPENL DERMAAKTIN EILKECYAEI ILRLKPEIAY DATA SEQUENCE VDSPDVIPER LSRELEEITG LRVVAEHKAD EKYPLVAAAS IIAKVERERE DATA SEQUENCE IERLKEKFGD FGSGYASDPR TREVLKEWIA SGRIPSCVRM RWKXXXXLRQ DATA SEQUENCE KTLDDF 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.892 176.870 0.037 0.000 1.165 0 L CA 0.000 54.857 54.840 0.029 0.000 0.813 0 L CB 0.000 42.080 42.059 0.035 0.000 0.961 1 M N 2.807 122.424 119.600 0.028 0.000 2.734 1 M HA 0.302 4.782 4.480 0.001 0.000 0.356 1 M C 0.458 176.782 176.300 0.041 0.000 1.790 1 M CA 0.528 55.846 55.300 0.030 0.000 1.231 1 M CB -0.920 31.692 32.600 0.019 0.000 2.102 1 M HN 0.620 nan 8.290 nan 0.000 0.463 2 K N 3.518 123.957 120.400 0.065 0.000 2.095 2 K HA 0.863 5.183 4.320 0.001 0.000 0.252 2 K C -0.762 175.893 176.600 0.091 0.000 0.977 2 K CA -0.739 55.615 56.287 0.111 0.000 0.900 2 K CB 1.345 33.966 32.500 0.202 0.000 1.060 2 K HN 0.694 nan 8.250 nan 0.000 0.449 3 A N 0.424 123.309 122.820 0.108 0.000 2.498 3 A HA 0.735 5.055 4.320 0.001 0.000 0.298 3 A C -0.829 176.812 177.584 0.096 0.000 1.075 3 A CA -0.709 51.371 52.037 0.071 0.000 0.714 3 A CB 1.885 20.903 19.000 0.029 0.000 1.299 3 A HN 0.709 nan 8.150 nan 0.000 0.407 4 G N 0.832 109.666 108.800 0.056 0.000 2.470 4 G HA2 0.600 4.560 3.960 0.001 0.000 0.320 4 G HA3 0.600 4.560 3.960 0.001 0.000 0.320 4 G C -0.814 174.093 174.900 0.011 0.000 1.245 4 G CA -0.374 44.750 45.100 0.039 0.000 0.935 4 G HN 0.537 nan 8.290 nan 0.000 0.476 5 I N 1.675 122.224 120.570 -0.034 0.000 2.545 5 I HA 0.584 4.754 4.170 0.001 0.000 0.292 5 I C -0.997 175.101 176.117 -0.032 0.000 1.040 5 I CA -0.758 60.517 61.300 -0.042 0.000 1.068 5 I CB 1.989 39.910 38.000 -0.133 0.000 1.251 5 I HN 0.388 nan 8.210 nan 0.000 0.424 6 D N 3.055 123.521 120.400 0.110 0.000 2.677 6 D HA 0.569 5.209 4.640 0.001 0.000 0.298 6 D C -1.187 175.267 176.300 0.258 0.000 1.250 6 D CA -0.105 54.005 54.000 0.183 0.000 0.888 6 D CB 2.414 43.281 40.800 0.110 0.000 1.397 6 D HN 0.628 nan 8.370 nan 0.000 0.461 7 E N -0.399 119.931 120.200 0.218 0.000 2.423 7 E HA 0.856 5.206 4.350 0.001 0.000 0.269 7 E C -1.675 174.999 176.600 0.122 0.000 0.948 7 E CA -1.079 55.413 56.400 0.153 0.000 0.802 7 E CB 1.574 31.342 29.700 0.112 0.000 1.339 7 E HN 0.419 nan 8.360 nan 0.000 0.445 8 A N -0.239 122.645 122.820 0.108 0.000 2.488 8 A HA 0.695 5.016 4.320 0.001 0.000 0.295 8 A C 0.450 178.109 177.584 0.125 0.000 1.045 8 A CA -0.347 51.767 52.037 0.128 0.000 0.703 8 A CB 0.862 19.934 19.000 0.120 0.000 1.271 8 A HN 1.779 nan 8.150 nan 0.000 0.400 9 G N 1.996 110.906 108.800 0.183 0.000 2.141 9 G HA2 -0.271 3.690 3.960 0.001 0.000 0.231 9 G HA3 -0.271 3.690 3.960 0.001 0.000 0.231 9 G C 0.916 175.845 174.900 0.049 0.000 0.984 9 G CA 0.954 46.114 45.100 0.100 0.000 0.660 9 G HN 1.487 nan 8.290 nan 0.000 0.525 10 K N -0.192 120.262 120.400 0.091 0.000 2.097 10 K HA 0.107 4.427 4.320 0.001 0.000 0.206 10 K C 2.125 178.763 176.600 0.064 0.000 1.049 10 K CA 1.555 57.876 56.287 0.057 0.000 0.933 10 K CB -0.346 32.188 32.500 0.057 0.000 0.717 10 K HN 0.650 nan 8.250 nan 0.000 0.442 11 G N 0.914 109.796 108.800 0.137 0.000 3.233 11 G HA2 0.067 4.028 3.960 0.001 0.000 0.227 11 G HA3 0.067 4.028 3.960 0.001 0.000 0.227 11 G C -0.074 174.863 174.900 0.062 0.000 1.175 11 G CA -0.542 44.653 45.100 0.159 0.000 0.781 11 G HN 0.289 nan 8.290 nan 0.000 0.542 12 C N -0.428 118.760 119.300 -0.186 0.000 2.656 12 C HA 0.287 4.748 4.460 0.001 0.000 0.391 12 C C 2.004 176.885 174.990 -0.181 0.000 1.300 12 C CA -0.307 58.437 59.018 -0.456 0.000 2.302 12 C CB 1.547 28.997 27.740 -0.484 0.000 2.655 12 C HN 0.256 nan 8.230 nan 0.000 0.656 13 V N 1.798 121.615 119.914 -0.162 0.000 2.922 13 V HA 0.206 4.326 4.120 0.001 0.000 0.242 13 V C 0.422 176.464 176.094 -0.087 0.000 1.094 13 V CA 0.915 63.181 62.300 -0.056 0.000 1.106 13 V CB -0.247 31.570 31.823 -0.010 0.000 0.799 13 V HN 0.666 nan 8.190 nan 0.000 0.474 14 I N 0.049 120.540 120.570 -0.132 0.000 2.603 14 I HA 0.716 4.887 4.170 0.001 0.000 0.300 14 I C 0.523 176.572 176.117 -0.114 0.000 1.017 14 I CA -0.043 61.163 61.300 -0.157 0.000 1.098 14 I CB 1.550 39.397 38.000 -0.256 0.000 1.279 14 I HN 0.349 nan 8.210 nan 0.000 0.437 15 G N 5.464 114.211 108.800 -0.088 0.000 2.712 15 G HA2 -0.084 3.876 3.960 0.001 0.000 0.683 15 G HA3 -0.084 3.876 3.960 0.001 0.000 0.683 15 G C -3.180 171.707 174.900 -0.022 0.000 1.320 15 G CA -1.017 44.072 45.100 -0.018 0.000 0.847 15 G HN 0.456 nan 8.290 nan 0.000 0.553 16 P HA 0.581 nan 4.420 nan 0.000 0.281 16 P C -0.607 176.694 177.300 0.002 0.000 1.281 16 P CA -0.719 62.384 63.100 0.005 0.000 0.811 16 P CB 1.398 33.111 31.700 0.022 0.000 1.154 17 L N 1.119 122.342 121.223 0.001 0.000 2.264 17 L HA 0.372 4.713 4.340 0.001 0.000 0.289 17 L C -0.962 175.916 176.870 0.014 0.000 1.044 17 L CA -0.416 54.426 54.840 0.003 0.000 0.807 17 L CB 0.702 42.752 42.059 -0.016 0.000 1.192 17 L HN 0.015 nan 8.230 nan 0.000 0.425 18 V N 6.054 125.987 119.914 0.032 0.000 2.417 18 V HA 0.546 4.666 4.120 0.001 0.000 0.291 18 V C -0.395 175.729 176.094 0.051 0.000 1.024 18 V CA -0.636 61.690 62.300 0.042 0.000 0.861 18 V CB 1.751 33.607 31.823 0.056 0.000 0.985 18 V HN 0.550 nan 8.190 nan 0.000 0.436 19 V N 3.963 123.907 119.914 0.050 0.000 2.487 19 V HA 0.890 5.011 4.120 0.001 0.000 0.298 19 V C 0.175 176.325 176.094 0.094 0.000 1.028 19 V CA -0.397 61.953 62.300 0.084 0.000 0.860 19 V CB 1.626 33.483 31.823 0.056 0.000 0.991 19 V HN 1.011 nan 8.190 nan 0.000 0.427 20 A N 3.308 126.195 122.820 0.113 0.000 2.435 20 A HA 0.977 5.297 4.320 0.001 0.000 0.304 20 A C -0.068 177.568 177.584 0.087 0.000 1.064 20 A CA -0.260 51.830 52.037 0.087 0.000 0.727 20 A CB 2.017 21.059 19.000 0.070 0.000 1.284 20 A HN 1.116 nan 8.150 nan 0.000 0.415 21 G N -0.244 108.595 108.800 0.066 0.000 2.542 21 G HA2 0.594 4.555 3.960 0.001 0.000 0.311 21 G HA3 0.594 4.555 3.960 0.001 0.000 0.311 21 G C -1.460 173.464 174.900 0.040 0.000 1.298 21 G CA -0.499 44.632 45.100 0.051 0.000 0.973 21 G HN 0.979 nan 8.290 nan 0.000 0.487 22 V N 0.613 120.548 119.914 0.035 0.000 2.638 22 V HA 0.801 4.922 4.120 0.001 0.000 0.306 22 V C -0.028 176.084 176.094 0.030 0.000 1.052 22 V CA -0.748 61.570 62.300 0.031 0.000 0.885 22 V CB 1.555 33.396 31.823 0.030 0.000 0.999 22 V HN 1.213 nan 8.190 nan 0.000 0.424 23 A N 3.773 126.609 122.820 0.027 0.000 2.359 23 A HA 0.814 5.134 4.320 0.001 0.000 0.303 23 A C -0.679 176.919 177.584 0.023 0.000 1.066 23 A CA -0.391 51.662 52.037 0.027 0.000 0.730 23 A CB 1.198 20.212 19.000 0.024 0.000 1.211 23 A HN 0.880 nan 8.150 nan 0.000 0.439 24 C N 1.204 120.518 119.300 0.022 0.000 2.561 24 C HA 0.633 5.094 4.460 0.001 0.000 0.319 24 C C 1.832 176.832 174.990 0.017 0.000 1.198 24 C CA 0.009 59.038 59.018 0.017 0.000 1.665 24 C CB 1.538 29.286 27.740 0.014 0.000 2.258 24 C HN 1.017 nan 8.230 nan 0.000 0.493 25 S N -0.385 115.324 115.700 0.014 0.000 2.425 25 S HA -0.044 4.427 4.470 0.001 0.000 0.225 25 S C 0.181 174.788 174.600 0.011 0.000 1.024 25 S CA 1.120 59.328 58.200 0.013 0.000 0.951 25 S CB -0.127 63.079 63.200 0.011 0.000 0.796 25 S HN 0.842 nan 8.310 nan 0.000 0.498 26 D N 0.991 121.397 120.400 0.009 0.000 2.438 26 D HA 0.315 4.955 4.640 0.001 0.000 0.257 26 D C 0.398 176.701 176.300 0.005 0.000 1.148 26 D CA -0.258 53.746 54.000 0.007 0.000 0.902 26 D CB 1.197 42.000 40.800 0.005 0.000 1.062 26 D HN 0.239 nan 8.370 nan 0.000 0.518 27 E N 1.710 121.912 120.200 0.004 0.000 2.106 27 E HA -0.169 4.181 4.350 0.001 0.000 0.192 27 E C 0.780 177.377 176.600 -0.005 0.000 0.984 27 E CA 0.651 57.051 56.400 -0.001 0.000 0.806 27 E CB 0.394 30.092 29.700 -0.003 0.000 0.750 27 E HN 0.450 nan 8.360 nan 0.000 0.458 28 D N 0.575 120.972 120.400 -0.004 0.000 2.123 28 D HA -0.183 4.457 4.640 0.001 0.000 0.196 28 D C 1.997 178.293 176.300 -0.006 0.000 0.992 28 D CA 1.070 55.066 54.000 -0.007 0.000 0.833 28 D CB -0.017 40.780 40.800 -0.005 0.000 0.954 28 D HN -0.033 nan 8.370 nan 0.000 0.455 29 R N -0.679 119.819 120.500 -0.003 0.000 2.115 29 R HA -0.090 4.251 4.340 0.001 0.000 0.230 29 R C 2.243 178.542 176.300 -0.002 0.000 1.111 29 R CA 0.797 56.896 56.100 -0.001 0.000 0.976 29 R CB -0.275 30.025 30.300 0.001 0.000 0.870 29 R HN 0.256 nan 8.270 nan 0.000 0.445 30 L N 0.714 121.936 121.223 -0.001 0.000 2.044 30 L HA -0.098 4.243 4.340 0.001 0.000 0.205 30 L C 2.810 179.677 176.870 -0.005 0.000 1.075 30 L CA 2.322 57.162 54.840 -0.001 0.000 0.747 30 L CB -0.663 41.397 42.059 0.001 0.000 0.903 30 L HN 0.104 nan 8.230 nan 0.000 0.435 31 R N 0.471 120.965 120.500 -0.010 0.000 2.083 31 R HA -0.212 4.128 4.340 0.001 0.000 0.237 31 R C 2.332 178.624 176.300 -0.013 0.000 1.137 31 R CA 1.880 57.971 56.100 -0.015 0.000 0.951 31 R CB -1.718 28.570 30.300 -0.021 0.000 0.851 31 R HN 0.498 nan 8.270 nan 0.000 0.434 32 K N 0.874 121.268 120.400 -0.010 0.000 2.173 32 K HA -0.115 4.205 4.320 0.001 0.000 0.207 32 K C 2.060 178.656 176.600 -0.007 0.000 1.046 32 K CA 1.941 58.223 56.287 -0.008 0.000 0.929 32 K CB -0.474 32.023 32.500 -0.006 0.000 0.720 32 K HN 0.542 nan 8.250 nan 0.000 0.453 33 L N -0.407 120.813 121.223 -0.005 0.000 2.275 33 L HA -0.051 4.290 4.340 0.001 0.000 0.215 33 L C 1.296 178.163 176.870 -0.004 0.000 1.119 33 L CA 0.901 55.739 54.840 -0.003 0.000 0.790 33 L CB -0.455 41.604 42.059 -0.000 0.000 0.919 33 L HN 0.556 nan 8.230 nan 0.000 0.443 34 G N -0.217 108.578 108.800 -0.007 0.000 2.203 34 G HA2 -0.241 3.719 3.960 0.001 0.000 0.231 34 G HA3 -0.241 3.719 3.960 0.001 0.000 0.231 34 G C 0.764 175.659 174.900 -0.008 0.000 1.058 34 G CA 0.327 45.422 45.100 -0.009 0.000 0.781 34 G HN 0.221 nan 8.290 nan 0.000 0.496 35 V N -3.094 116.816 119.914 -0.006 0.000 2.407 35 V HA 0.090 4.210 4.120 0.001 0.000 0.248 35 V C 2.905 178.995 176.094 -0.007 0.000 1.055 35 V CA 2.802 65.101 62.300 -0.003 0.000 1.049 35 V CB -1.342 30.482 31.823 0.001 0.000 0.662 35 V HN 1.250 nan 8.190 nan 0.000 0.455 36 K N 0.683 121.074 120.400 -0.015 0.000 2.034 36 K HA -0.261 4.060 4.320 0.001 0.000 0.214 36 K C 1.605 178.193 176.600 -0.021 0.000 1.051 36 K CA 2.265 58.538 56.287 -0.023 0.000 0.931 36 K CB -1.019 31.460 32.500 -0.035 0.000 0.715 36 K HN 0.648 nan 8.250 nan 0.000 0.446 37 D N -0.570 119.819 120.400 -0.018 0.000 2.930 37 D HA 0.183 4.824 4.640 0.001 0.000 0.304 37 D C 0.734 177.027 176.300 -0.011 0.000 1.298 37 D CA 0.454 54.444 54.000 -0.017 0.000 0.949 37 D CB 0.170 40.959 40.800 -0.019 0.000 1.013 37 D HN 0.363 nan 8.370 nan 0.000 0.510 38 S N -0.258 115.437 115.700 -0.008 0.000 2.524 38 S HA 0.036 4.507 4.470 0.001 0.000 0.216 38 S C 1.710 176.307 174.600 -0.004 0.000 0.987 38 S CA -0.096 58.101 58.200 -0.004 0.000 0.909 38 S CB 0.227 63.428 63.200 0.001 0.000 0.781 38 S HN 0.169 nan 8.310 nan 0.000 0.521 39 K N 2.290 122.686 120.400 -0.007 0.000 2.103 39 K HA -0.133 4.187 4.320 0.001 0.000 0.207 39 K C 2.131 178.725 176.600 -0.011 0.000 1.048 39 K CA 1.668 57.950 56.287 -0.009 0.000 0.930 39 K CB -0.207 32.285 32.500 -0.014 0.000 0.716 39 K HN 0.673 nan 8.250 nan 0.000 0.444 40 K N 0.895 121.288 120.400 -0.011 0.000 2.362 40 K HA -0.038 4.283 4.320 0.001 0.000 0.200 40 K C 0.534 177.129 176.600 -0.008 0.000 1.046 40 K CA 0.497 56.777 56.287 -0.011 0.000 0.952 40 K CB -0.281 32.212 32.500 -0.011 0.000 0.753 40 K HN 0.009 nan 8.250 nan 0.000 0.466 41 L N 2.978 124.197 121.223 -0.006 0.000 2.467 41 L HA 0.004 4.345 4.340 0.001 0.000 0.270 41 L C 0.846 177.714 176.870 -0.003 0.000 1.205 41 L CA -0.473 54.364 54.840 -0.004 0.000 0.828 41 L CB 0.609 42.667 42.059 -0.002 0.000 1.101 41 L HN 0.291 nan 8.230 nan 0.000 0.479 42 S N 0.792 116.490 115.700 -0.003 0.000 2.608 42 S HA 0.010 4.481 4.470 0.001 0.000 0.261 42 S C 0.695 175.295 174.600 0.000 0.000 1.314 42 S CA -0.338 57.861 58.200 -0.002 0.000 0.992 42 S CB 1.180 64.378 63.200 -0.002 0.000 0.935 42 S HN 0.727 nan 8.310 nan 0.000 0.564 43 Q N 1.183 120.984 119.800 0.001 0.000 2.096 43 Q HA -0.049 4.292 4.340 0.001 0.000 0.204 43 Q C 2.052 178.055 176.000 0.005 0.000 0.982 43 Q CA 1.916 57.721 55.803 0.004 0.000 0.850 43 Q CB -1.157 27.582 28.738 0.003 0.000 0.901 43 Q HN 0.978 nan 8.270 nan 0.000 0.422 44 G N 0.442 109.243 108.800 0.002 0.000 2.421 44 G HA2 -0.230 3.730 3.960 0.001 0.000 0.216 44 G HA3 -0.230 3.730 3.960 0.001 0.000 0.216 44 G C 1.462 176.364 174.900 0.003 0.000 1.171 44 G CA 0.444 45.545 45.100 0.002 0.000 0.775 44 G HN 0.179 nan 8.290 nan 0.000 0.543 45 R N 0.193 120.695 120.500 0.002 0.000 2.092 45 R HA 0.091 4.431 4.340 0.001 0.000 0.231 45 R C 2.625 178.928 176.300 0.004 0.000 1.119 45 R CA 0.498 56.599 56.100 0.002 0.000 0.970 45 R CB -0.456 29.844 30.300 0.000 0.000 0.864 45 R HN 0.327 nan 8.270 nan 0.000 0.440 46 R N 0.561 121.065 120.500 0.006 0.000 2.096 46 R HA -0.128 4.212 4.340 0.001 0.000 0.235 46 R C 2.139 178.446 176.300 0.012 0.000 1.127 46 R CA 1.259 57.365 56.100 0.009 0.000 0.968 46 R CB -0.128 30.179 30.300 0.012 0.000 0.861 46 R HN 0.331 nan 8.270 nan 0.000 0.440 47 E N 0.648 120.855 120.200 0.011 0.000 2.077 47 E HA -0.232 4.118 4.350 0.001 0.000 0.193 47 E C 1.893 178.499 176.600 0.011 0.000 0.989 47 E CA 1.278 57.686 56.400 0.012 0.000 0.800 47 E CB 0.123 29.829 29.700 0.011 0.000 0.746 47 E HN 0.294 nan 8.360 nan 0.000 0.452 48 E N 0.042 120.247 120.200 0.008 0.000 2.051 48 E HA -0.227 4.123 4.350 0.001 0.000 0.192 48 E C 2.135 178.740 176.600 0.007 0.000 0.991 48 E CA 1.022 57.425 56.400 0.007 0.000 0.799 48 E CB -0.098 29.604 29.700 0.005 0.000 0.748 48 E HN 0.207 nan 8.360 nan 0.000 0.449 49 L N 0.924 122.151 121.223 0.008 0.000 2.042 49 L HA -0.114 4.227 4.340 0.001 0.000 0.210 49 L C 2.265 179.141 176.870 0.011 0.000 1.076 49 L CA 2.224 57.068 54.840 0.008 0.000 0.749 49 L CB -0.871 41.192 42.059 0.007 0.000 0.893 49 L HN 0.224 nan 8.230 nan 0.000 0.432 50 A N -0.773 122.055 122.820 0.014 0.000 1.902 50 A HA -0.280 4.040 4.320 0.001 0.000 0.217 50 A C 2.324 179.917 177.584 0.015 0.000 1.181 50 A CA 1.776 53.823 52.037 0.017 0.000 0.623 50 A CB -0.753 18.259 19.000 0.020 0.000 0.818 50 A HN 0.646 nan 8.150 nan 0.000 0.443 51 E N -0.416 119.791 120.200 0.013 0.000 2.110 51 E HA -0.228 4.122 4.350 0.001 0.000 0.193 51 E C 1.695 178.301 176.600 0.010 0.000 0.988 51 E CA 1.285 57.692 56.400 0.011 0.000 0.804 51 E CB -0.117 29.589 29.700 0.010 0.000 0.745 51 E HN 0.544 nan 8.360 nan 0.000 0.458 52 E N 0.666 120.871 120.200 0.009 0.000 2.072 52 E HA -0.162 4.188 4.350 0.001 0.000 0.191 52 E C 2.210 178.815 176.600 0.009 0.000 0.985 52 E CA 0.644 57.049 56.400 0.008 0.000 0.801 52 E CB -0.121 29.582 29.700 0.006 0.000 0.750 52 E HN 0.408 nan 8.360 nan 0.000 0.452 53 I N 0.942 121.519 120.570 0.011 0.000 2.127 53 I HA -0.250 3.921 4.170 0.001 0.000 0.241 53 I C 2.363 178.488 176.117 0.014 0.000 1.075 53 I CA 1.233 62.541 61.300 0.013 0.000 1.334 53 I CB -1.080 36.930 38.000 0.016 0.000 1.040 53 I HN 0.083 nan 8.210 nan 0.000 0.405 54 R N 0.738 121.247 120.500 0.015 0.000 2.127 54 R HA -0.174 4.166 4.340 0.001 0.000 0.238 54 R C 2.251 178.558 176.300 0.012 0.000 1.134 54 R CA 1.173 57.282 56.100 0.015 0.000 0.975 54 R CB -0.217 30.092 30.300 0.015 0.000 0.865 54 R HN 0.435 nan 8.270 nan 0.000 0.447 55 K N 0.509 120.916 120.400 0.011 0.000 2.097 55 K HA -0.100 4.221 4.320 0.001 0.000 0.205 55 K C 2.011 178.616 176.600 0.009 0.000 1.050 55 K CA 1.427 57.719 56.287 0.009 0.000 0.938 55 K CB 0.021 32.525 32.500 0.008 0.000 0.718 55 K HN 0.344 nan 8.250 nan 0.000 0.442 56 I N -3.262 117.314 120.570 0.009 0.000 4.057 56 I HA 0.174 4.345 4.170 0.001 0.000 0.334 56 I C 0.052 176.176 176.117 0.011 0.000 1.308 56 I CA -0.521 60.785 61.300 0.009 0.000 1.125 56 I CB 0.521 38.526 38.000 0.007 0.000 1.034 56 I HN -0.125 nan 8.210 nan 0.000 0.401 57 C N 0.695 120.003 119.300 0.013 0.000 2.889 57 C HA 0.555 5.015 4.460 0.001 0.000 0.307 57 C C 0.123 175.122 174.990 0.016 0.000 1.251 57 C CA -0.859 58.168 59.018 0.015 0.000 1.593 57 C CB 1.848 29.598 27.740 0.017 0.000 2.104 57 C HN 0.383 nan 8.230 nan 0.000 0.476 58 R N 1.194 121.704 120.500 0.017 0.000 2.308 58 R HA 0.564 4.905 4.340 0.001 0.000 0.305 58 R C -0.298 176.015 176.300 0.021 0.000 1.053 58 R CA 0.366 56.476 56.100 0.018 0.000 0.957 58 R CB 0.801 31.111 30.300 0.017 0.000 1.022 58 R HN 0.997 nan 8.270 nan 0.000 0.461 59 T N 0.644 115.211 114.554 0.022 0.000 2.876 59 T HA 0.442 4.792 4.350 0.001 0.000 0.289 59 T C -0.791 173.925 174.700 0.027 0.000 1.014 59 T CA -1.005 61.111 62.100 0.026 0.000 0.986 59 T CB 2.112 70.996 68.868 0.027 0.000 1.021 59 T HN 0.423 nan 8.240 nan 0.000 0.458 60 E N 2.004 122.223 120.200 0.032 0.000 2.246 60 E HA 0.554 4.905 4.350 0.001 0.000 0.266 60 E C -1.139 175.486 176.600 0.041 0.000 0.880 60 E CA -0.645 55.775 56.400 0.034 0.000 0.762 60 E CB 2.465 32.185 29.700 0.033 0.000 1.180 60 E HN 0.603 nan 8.360 nan 0.000 0.416 61 V N 3.651 123.588 119.914 0.037 0.000 2.680 61 V HA 0.541 4.661 4.120 0.001 0.000 0.309 61 V C -0.242 175.874 176.094 0.037 0.000 1.052 61 V CA -0.905 61.419 62.300 0.041 0.000 0.908 61 V CB 2.253 34.099 31.823 0.039 0.000 1.001 61 V HN 0.539 nan 8.190 nan 0.000 0.431 62 L N 4.180 125.426 121.223 0.039 0.000 2.410 62 L HA 0.694 5.035 4.340 0.001 0.000 0.270 62 L C -0.907 175.978 176.870 0.026 0.000 0.983 62 L CA -0.449 54.409 54.840 0.030 0.000 0.822 62 L CB 1.882 43.959 42.059 0.030 0.000 1.285 62 L HN 0.618 nan 8.230 nan 0.000 0.409 63 K N 4.448 124.860 120.400 0.021 0.000 2.376 63 K HA 0.591 4.911 4.320 0.001 0.000 0.257 63 K C -1.452 175.154 176.600 0.011 0.000 0.939 63 K CA -0.726 55.572 56.287 0.019 0.000 0.809 63 K CB 2.669 35.184 32.500 0.025 0.000 1.121 63 K HN 0.349 nan 8.250 nan 0.000 0.425 64 V N 2.644 122.561 119.914 0.004 0.000 2.334 64 V HA 0.159 4.280 4.120 0.001 0.000 0.281 64 V C 0.240 176.334 176.094 -0.000 0.000 1.016 64 V CA -0.867 61.432 62.300 -0.002 0.000 0.832 64 V CB 1.018 32.834 31.823 -0.013 0.000 0.999 64 V HN 0.938 nan 8.190 nan 0.000 0.439 65 S N 5.521 121.223 115.700 0.002 0.000 2.573 65 S HA 0.215 4.685 4.470 0.001 0.000 0.277 65 S C -1.564 173.032 174.600 -0.007 0.000 1.346 65 S CA -0.640 57.562 58.200 0.002 0.000 1.034 65 S CB 0.884 64.087 63.200 0.005 0.000 0.879 65 S HN 0.517 nan 8.310 nan 0.000 0.528 66 P HA -0.107 nan 4.420 nan 0.000 0.216 66 P C 1.038 178.329 177.300 -0.014 0.000 1.150 66 P CA 1.403 64.491 63.100 -0.022 0.000 0.843 66 P CB -0.039 31.634 31.700 -0.045 0.000 0.787 67 E N -0.501 119.690 120.200 -0.015 0.000 2.077 67 E HA -0.178 4.172 4.350 0.001 0.000 0.193 67 E C 1.722 178.320 176.600 -0.004 0.000 0.989 67 E CA 1.457 57.850 56.400 -0.010 0.000 0.800 67 E CB -1.086 28.606 29.700 -0.012 0.000 0.746 67 E HN 0.412 nan 8.360 nan 0.000 0.452 68 N N -0.150 118.547 118.700 -0.005 0.000 2.270 68 N HA -0.028 4.713 4.740 0.001 0.000 0.181 68 N C 1.590 177.097 175.510 -0.005 0.000 1.016 68 N CA 0.383 53.431 53.050 -0.004 0.000 0.870 68 N CB 0.025 38.510 38.487 -0.004 0.000 0.979 68 N HN 0.034 nan 8.380 nan 0.000 0.431 69 L N 0.797 122.016 121.223 -0.006 0.000 2.027 69 L HA -0.152 4.188 4.340 0.001 0.000 0.206 69 L C 1.611 178.480 176.870 -0.002 0.000 1.074 69 L CA 1.030 55.866 54.840 -0.007 0.000 0.745 69 L CB -0.293 41.761 42.059 -0.008 0.000 0.898 69 L HN 0.139 nan 8.230 nan 0.000 0.433 70 D N -0.293 120.109 120.400 0.005 0.000 2.149 70 D HA -0.235 4.406 4.640 0.001 0.000 0.198 70 D C 1.994 178.297 176.300 0.005 0.000 0.990 70 D CA 1.177 55.184 54.000 0.012 0.000 0.839 70 D CB -0.005 40.808 40.800 0.023 0.000 0.948 70 D HN 0.375 nan 8.370 nan 0.000 0.460 71 E N 0.564 120.765 120.200 0.002 0.000 2.031 71 E HA -0.151 4.199 4.350 0.001 0.000 0.193 71 E C 2.090 178.688 176.600 -0.003 0.000 0.994 71 E CA 0.742 57.142 56.400 -0.001 0.000 0.800 71 E CB 0.164 29.863 29.700 -0.002 0.000 0.752 71 E HN 0.142 nan 8.360 nan 0.000 0.447 72 R N -0.288 120.209 120.500 -0.005 0.000 2.115 72 R HA -0.020 4.321 4.340 0.001 0.000 0.230 72 R C 2.323 178.618 176.300 -0.008 0.000 1.111 72 R CA 1.322 57.418 56.100 -0.008 0.000 0.976 72 R CB -0.151 30.143 30.300 -0.011 0.000 0.870 72 R HN 0.285 nan 8.270 nan 0.000 0.445 73 M N 0.076 119.672 119.600 -0.007 0.000 2.686 73 M HA -0.000 4.480 4.480 0.001 0.000 0.246 73 M C 2.060 178.355 176.300 -0.007 0.000 1.096 73 M CA 0.553 55.849 55.300 -0.007 0.000 1.076 73 M CB 0.065 32.663 32.600 -0.005 0.000 1.504 73 M HN 0.236 nan 8.290 nan 0.000 0.524 74 A N 0.348 123.164 122.820 -0.007 0.000 1.898 74 A HA 0.019 4.340 4.320 0.001 0.000 0.216 74 A C 2.228 179.807 177.584 -0.008 0.000 1.181 74 A CA 1.923 53.955 52.037 -0.008 0.000 0.620 74 A CB -0.450 18.546 19.000 -0.006 0.000 0.819 74 A HN 0.490 nan 8.150 nan 0.000 0.442 75 A N -1.660 121.156 122.820 -0.007 0.000 2.197 75 A HA 0.377 4.698 4.320 0.001 0.000 0.210 75 A C 0.863 178.443 177.584 -0.007 0.000 1.180 75 A CA 0.262 52.295 52.037 -0.007 0.000 0.846 75 A CB 0.240 19.236 19.000 -0.006 0.000 0.884 75 A HN 0.402 nan 8.150 nan 0.000 0.487 76 K N 0.109 120.504 120.400 -0.008 0.000 2.340 76 K HA 0.494 4.815 4.320 0.001 0.000 0.244 76 K C -0.275 176.320 176.600 -0.009 0.000 0.973 76 K CA -0.331 55.951 56.287 -0.008 0.000 0.828 76 K CB 1.806 34.300 32.500 -0.010 0.000 1.226 76 K HN 0.240 nan 8.250 nan 0.000 0.437 77 T N -1.350 113.199 114.554 -0.008 0.000 2.849 77 T HA 0.148 4.498 4.350 0.001 0.000 0.284 77 T C 1.266 175.959 174.700 -0.012 0.000 1.004 77 T CA -0.603 61.493 62.100 -0.007 0.000 1.021 77 T CB 0.643 69.509 68.868 -0.003 0.000 1.013 77 T HN 0.501 nan 8.240 nan 0.000 0.527 78 I N 1.452 122.016 120.570 -0.010 0.000 2.208 78 I HA -0.152 4.018 4.170 0.001 0.000 0.245 78 I C 1.939 178.036 176.117 -0.032 0.000 1.097 78 I CA 1.576 62.865 61.300 -0.018 0.000 1.363 78 I CB -0.788 37.208 38.000 -0.006 0.000 1.051 78 I HN 0.641 nan 8.210 nan 0.000 0.413 79 N N 0.622 119.312 118.700 -0.017 0.000 2.223 79 N HA -0.174 4.567 4.740 0.001 0.000 0.185 79 N C 1.775 177.270 175.510 -0.025 0.000 1.016 79 N CA 1.375 54.417 53.050 -0.015 0.000 0.863 79 N CB -0.245 38.251 38.487 0.015 0.000 0.983 79 N HN 0.539 nan 8.380 nan 0.000 0.429 80 E N 0.205 120.394 120.200 -0.018 0.000 2.072 80 E HA -0.046 4.304 4.350 0.001 0.000 0.191 80 E C 1.919 178.497 176.600 -0.037 0.000 0.985 80 E CA 0.582 56.973 56.400 -0.016 0.000 0.801 80 E CB -0.068 29.627 29.700 -0.009 0.000 0.750 80 E HN 0.296 nan 8.360 nan 0.000 0.452 81 I N 0.777 121.318 120.570 -0.048 0.000 2.163 81 I HA -0.272 3.898 4.170 0.001 0.000 0.243 81 I C 2.379 178.425 176.117 -0.119 0.000 1.085 81 I CA 0.646 61.909 61.300 -0.063 0.000 1.347 81 I CB -0.114 37.856 38.000 -0.051 0.000 1.044 81 I HN 0.125 nan 8.210 nan 0.000 0.408 82 L N 1.008 122.128 121.223 -0.171 0.000 2.042 82 L HA -0.253 4.087 4.340 0.001 0.000 0.210 82 L C 2.456 179.039 176.870 -0.479 0.000 1.076 82 L CA 1.905 56.521 54.840 -0.373 0.000 0.749 82 L CB -0.688 41.153 42.059 -0.363 0.000 0.893 82 L HN 0.150 nan 8.230 nan 0.000 0.432 83 K N -0.540 119.754 120.400 -0.177 0.000 2.057 83 K HA -0.215 4.105 4.320 0.001 0.000 0.207 83 K C 1.923 178.536 176.600 0.022 0.000 1.049 83 K CA 1.804 58.100 56.287 0.016 0.000 0.931 83 K CB -0.129 32.404 32.500 0.054 0.000 0.714 83 K HN 0.482 nan 8.250 nan 0.000 0.440 84 E N 0.033 120.218 120.200 -0.026 0.000 2.077 84 E HA -0.205 4.146 4.350 0.001 0.000 0.193 84 E C 2.197 178.794 176.600 -0.005 0.000 0.989 84 E CA 1.522 57.917 56.400 -0.008 0.000 0.800 84 E CB -0.115 29.573 29.700 -0.019 0.000 0.746 84 E HN 0.416 nan 8.360 nan 0.000 0.452 85 C N 0.169 119.434 119.300 -0.059 0.000 2.446 85 C HA -0.117 4.343 4.460 0.001 0.000 0.277 85 C C 2.416 177.440 174.990 0.057 0.000 1.275 85 C CA 0.371 59.363 59.018 -0.044 0.000 1.727 85 C CB -1.064 26.602 27.740 -0.124 0.000 2.010 85 C HN 0.487 nan 8.230 nan 0.000 0.486 86 Y N 1.227 121.533 120.300 0.011 0.000 2.128 86 Y HA -0.263 4.287 4.550 0.001 0.000 0.284 86 Y C 2.768 178.669 175.900 0.000 0.000 1.154 86 Y CA 0.899 59.003 58.100 0.007 0.000 1.149 86 Y CB -0.438 38.026 38.460 0.006 0.000 0.976 86 Y HN 0.307 nan 8.280 nan 0.000 0.505 87 A N 0.101 123.021 122.820 0.166 0.000 1.902 87 A HA -0.262 4.059 4.320 0.001 0.000 0.217 87 A C 2.027 179.648 177.584 0.060 0.000 1.181 87 A CA 1.860 53.948 52.037 0.084 0.000 0.623 87 A CB -0.776 18.259 19.000 0.059 0.000 0.818 87 A HN 0.547 nan 8.150 nan 0.000 0.443 88 E N -0.347 119.888 120.200 0.057 0.000 2.058 88 E HA -0.194 4.156 4.350 0.001 0.000 0.194 88 E C 1.849 178.476 176.600 0.045 0.000 0.997 88 E CA 1.462 57.886 56.400 0.041 0.000 0.801 88 E CB -0.143 29.576 29.700 0.031 0.000 0.746 88 E HN 0.509 nan 8.360 nan 0.000 0.450 89 I N 1.082 121.692 120.570 0.067 0.000 2.226 89 I HA -0.256 3.915 4.170 0.001 0.000 0.245 89 I C 2.460 178.605 176.117 0.045 0.000 1.100 89 I CA 1.139 62.477 61.300 0.064 0.000 1.374 89 I CB -0.897 37.161 38.000 0.096 0.000 1.057 89 I HN 0.272 nan 8.210 nan 0.000 0.413 90 I N 0.529 121.125 120.570 0.043 0.000 2.226 90 I HA -0.306 3.865 4.170 0.001 0.000 0.245 90 I C 2.496 178.620 176.117 0.011 0.000 1.100 90 I CA 1.353 62.661 61.300 0.015 0.000 1.374 90 I CB -0.302 37.698 38.000 0.000 0.000 1.057 90 I HN 0.156 nan 8.210 nan 0.000 0.413 91 L N -0.016 121.217 121.223 0.017 0.000 2.201 91 L HA -0.127 4.213 4.340 0.001 0.000 0.212 91 L C 2.679 179.557 176.870 0.013 0.000 1.105 91 L CA 0.971 55.818 54.840 0.012 0.000 0.775 91 L CB -0.463 41.605 42.059 0.013 0.000 0.913 91 L HN 0.172 nan 8.230 nan 0.000 0.440 92 R N -0.128 120.383 120.500 0.018 0.000 2.073 92 R HA -0.042 4.298 4.340 0.001 0.000 0.229 92 R C 2.176 178.485 176.300 0.015 0.000 1.120 92 R CA 1.043 57.153 56.100 0.017 0.000 0.967 92 R CB -0.163 30.150 30.300 0.022 0.000 0.862 92 R HN 0.322 nan 8.270 nan 0.000 0.436 93 L N 0.649 121.881 121.223 0.015 0.000 2.270 93 L HA 0.017 4.357 4.340 0.001 0.000 0.210 93 L C 0.433 177.308 176.870 0.008 0.000 1.104 93 L CA 0.342 55.190 54.840 0.013 0.000 0.804 93 L CB -0.134 41.934 42.059 0.015 0.000 0.937 93 L HN 0.084 nan 8.230 nan 0.000 0.450 94 K N 0.724 121.126 120.400 0.004 0.000 3.540 94 K HA -0.173 4.148 4.320 0.001 0.000 0.274 94 K C -2.118 174.480 176.600 -0.003 0.000 0.890 94 K CA -0.196 56.090 56.287 -0.001 0.000 0.701 94 K CB -1.419 31.082 32.500 0.000 0.000 1.523 94 K HN 0.308 nan 8.250 nan 0.000 0.450 95 P HA 0.077 nan 4.420 nan 0.000 0.277 95 P C 0.415 177.706 177.300 -0.015 0.000 1.271 95 P CA -0.245 62.852 63.100 -0.005 0.000 0.795 95 P CB 0.713 32.411 31.700 -0.004 0.000 1.101 96 E N -0.678 119.517 120.200 -0.009 0.000 2.158 96 E HA 0.062 4.412 4.350 0.001 0.000 0.191 96 E C 0.546 177.120 176.600 -0.044 0.000 0.982 96 E CA 0.579 56.969 56.400 -0.016 0.000 0.823 96 E CB 0.237 29.937 29.700 0.000 0.000 0.766 96 E HN 0.355 nan 8.360 nan 0.000 0.468 97 I N -0.553 119.981 120.570 -0.059 0.000 2.692 97 I HA 0.406 4.576 4.170 0.001 0.000 0.293 97 I C -1.946 174.046 176.117 -0.209 0.000 1.200 97 I CA -0.734 60.469 61.300 -0.162 0.000 1.036 97 I CB 1.909 39.797 38.000 -0.187 0.000 1.258 97 I HN -0.180 nan 8.210 nan 0.000 0.421 98 A N 6.287 128.912 122.820 -0.325 0.000 2.318 98 A HA 0.718 5.039 4.320 0.001 0.000 0.317 98 A C -1.935 175.358 177.584 -0.484 0.000 1.159 98 A CA -0.278 51.596 52.037 -0.273 0.000 0.799 98 A CB 0.697 19.599 19.000 -0.164 0.000 1.194 98 A HN 0.627 nan 8.150 nan 0.000 0.479 99 Y N 1.617 121.772 120.300 -0.242 0.000 2.335 99 Y HA 0.506 5.056 4.550 0.000 0.000 0.339 99 Y C 0.164 175.891 175.900 -0.288 0.000 0.987 99 Y CA -0.495 57.392 58.100 -0.355 0.000 1.140 99 Y CB 1.688 39.781 38.460 -0.612 0.000 1.173 99 Y HN 0.397 nan 8.280 nan 0.000 0.486 100 V N 2.867 122.665 119.914 -0.193 0.000 2.769 100 V HA 0.260 4.381 4.120 0.001 0.000 0.312 100 V C -0.558 175.436 176.094 -0.167 0.000 1.061 100 V CA -1.095 61.025 62.300 -0.300 0.000 0.931 100 V CB 2.149 33.666 31.823 -0.508 0.000 1.010 100 V HN 0.619 nan 8.190 nan 0.000 0.433 101 D N 2.584 122.903 120.400 -0.135 0.000 2.280 101 D HA 0.343 4.983 4.640 0.001 0.000 0.243 101 D C -0.067 176.274 176.300 0.067 0.000 1.129 101 D CA 0.129 54.140 54.000 0.017 0.000 0.848 101 D CB 1.647 42.489 40.800 0.070 0.000 1.107 101 D HN 0.699 nan 8.370 nan 0.000 0.471 102 S N 3.138 118.905 115.700 0.111 0.000 2.489 102 S HA 0.555 5.025 4.470 0.001 0.000 0.291 102 S C -1.981 172.732 174.600 0.189 0.000 1.151 102 S CA -1.062 57.232 58.200 0.158 0.000 1.082 102 S CB 2.267 65.538 63.200 0.119 0.000 1.019 102 S HN 0.240 nan 8.310 nan 0.000 0.492 103 P HA 0.090 nan 4.420 nan 0.000 0.217 103 P C -0.456 176.901 177.300 0.096 0.000 1.153 103 P CA 0.607 63.794 63.100 0.145 0.000 0.843 103 P CB -0.559 31.214 31.700 0.121 0.000 0.794 104 D N -0.222 120.225 120.400 0.078 0.000 2.443 104 D HA -0.061 4.579 4.640 0.001 0.000 0.234 104 D C 1.425 177.728 176.300 0.005 0.000 1.172 104 D CA -0.170 53.854 54.000 0.039 0.000 0.878 104 D CB 0.201 41.028 40.800 0.045 0.000 1.204 104 D HN -0.200 nan 8.370 nan 0.000 0.453 105 V N 0.628 120.533 119.914 -0.015 0.000 2.332 105 V HA -0.158 3.963 4.120 0.001 0.000 0.248 105 V C 1.107 177.186 176.094 -0.026 0.000 1.055 105 V CA 1.158 63.434 62.300 -0.040 0.000 1.038 105 V CB -0.364 31.442 31.823 -0.029 0.000 0.651 105 V HN 0.578 nan 8.190 nan 0.000 0.450 106 I N 0.806 121.375 120.570 -0.001 0.000 2.557 106 I HA 0.241 4.411 4.170 0.001 0.000 0.277 106 I C -1.770 174.361 176.117 0.023 0.000 1.106 106 I CA -2.043 59.263 61.300 0.009 0.000 1.180 106 I CB 0.490 38.494 38.000 0.007 0.000 1.392 106 I HN 0.194 nan 8.210 nan 0.000 0.506 107 P HA -0.137 nan 4.420 nan 0.000 0.218 107 P C 1.197 178.514 177.300 0.029 0.000 1.148 107 P CA 1.303 64.430 63.100 0.045 0.000 0.822 107 P CB 0.490 32.230 31.700 0.068 0.000 0.784 108 E N -0.398 119.816 120.200 0.024 0.000 2.118 108 E HA -0.173 4.178 4.350 0.001 0.000 0.195 108 E C 2.081 178.686 176.600 0.008 0.000 0.992 108 E CA 1.096 57.505 56.400 0.014 0.000 0.804 108 E CB -0.506 29.203 29.700 0.016 0.000 0.741 108 E HN 0.272 nan 8.360 nan 0.000 0.458 109 R N -0.117 120.390 120.500 0.012 0.000 2.092 109 R HA -0.055 4.285 4.340 0.001 0.000 0.231 109 R C 2.311 178.619 176.300 0.014 0.000 1.119 109 R CA 0.828 56.935 56.100 0.011 0.000 0.970 109 R CB -0.409 29.899 30.300 0.013 0.000 0.864 109 R HN 0.160 nan 8.270 nan 0.000 0.440 110 L N 1.029 122.266 121.223 0.022 0.000 2.046 110 L HA -0.121 4.220 4.340 0.001 0.000 0.208 110 L C 1.975 178.851 176.870 0.010 0.000 1.077 110 L CA 1.765 56.625 54.840 0.032 0.000 0.747 110 L CB -0.458 41.635 42.059 0.056 0.000 0.896 110 L HN -0.023 nan 8.230 nan 0.000 0.432 111 S N -0.130 115.564 115.700 -0.010 0.000 2.353 111 S HA -0.240 4.230 4.470 0.001 0.000 0.222 111 S C 1.986 176.568 174.600 -0.030 0.000 1.035 111 S CA 1.796 59.974 58.200 -0.037 0.000 1.025 111 S CB -0.399 62.775 63.200 -0.043 0.000 0.902 111 S HN 0.464 nan 8.310 nan 0.000 0.440 112 R N 1.081 121.571 120.500 -0.017 0.000 2.083 112 R HA -0.104 4.237 4.340 0.001 0.000 0.237 112 R C 2.434 178.730 176.300 -0.007 0.000 1.137 112 R CA 1.612 57.704 56.100 -0.013 0.000 0.951 112 R CB -0.305 29.991 30.300 -0.007 0.000 0.851 112 R HN 0.528 nan 8.270 nan 0.000 0.434 113 E N 0.447 120.648 120.200 0.002 0.000 2.077 113 E HA -0.174 4.177 4.350 0.001 0.000 0.193 113 E C 2.034 178.639 176.600 0.009 0.000 0.989 113 E CA 1.023 57.428 56.400 0.008 0.000 0.800 113 E CB -0.085 29.626 29.700 0.018 0.000 0.746 113 E HN 0.282 nan 8.360 nan 0.000 0.452 114 L N 0.730 121.957 121.223 0.008 0.000 2.056 114 L HA -0.180 4.160 4.340 0.001 0.000 0.207 114 L C 2.623 179.485 176.870 -0.013 0.000 1.078 114 L CA 1.156 55.999 54.840 0.006 0.000 0.749 114 L CB -0.226 41.833 42.059 0.000 0.000 0.901 114 L HN 0.160 nan 8.230 nan 0.000 0.433 115 E N 0.114 120.298 120.200 -0.026 0.000 2.153 115 E HA -0.289 4.061 4.350 0.001 0.000 0.194 115 E C 1.987 178.575 176.600 -0.020 0.000 0.988 115 E CA 1.226 57.607 56.400 -0.033 0.000 0.811 115 E CB 0.199 29.875 29.700 -0.040 0.000 0.746 115 E HN 0.318 nan 8.360 nan 0.000 0.466 116 E N 0.497 120.690 120.200 -0.012 0.000 2.072 116 E HA -0.104 4.247 4.350 0.001 0.000 0.190 116 E C 1.848 178.446 176.600 -0.003 0.000 0.982 116 E CA 1.176 57.572 56.400 -0.007 0.000 0.803 116 E CB -0.148 29.550 29.700 -0.003 0.000 0.755 116 E HN 0.382 nan 8.360 nan 0.000 0.453 117 I N 0.368 120.938 120.570 0.001 0.000 2.202 117 I HA -0.244 3.926 4.170 0.001 0.000 0.242 117 I C 2.474 178.593 176.117 0.002 0.000 1.091 117 I CA 1.785 63.088 61.300 0.005 0.000 1.368 117 I CB -0.562 37.446 38.000 0.013 0.000 1.058 117 I HN 0.282 nan 8.210 nan 0.000 0.410 118 T N -2.105 112.448 114.554 -0.002 0.000 2.894 118 T HA 0.153 4.503 4.350 0.001 0.000 0.258 118 T C 1.715 176.409 174.700 -0.010 0.000 1.043 118 T CA 0.765 62.862 62.100 -0.006 0.000 1.141 118 T CB -0.037 68.825 68.868 -0.011 0.000 0.873 118 T HN 0.527 nan 8.240 nan 0.000 0.449 119 G N 0.737 109.528 108.800 -0.015 0.000 2.141 119 G HA2 0.145 4.105 3.960 0.001 0.000 0.242 119 G HA3 0.145 4.105 3.960 0.001 0.000 0.242 119 G C 0.089 174.975 174.900 -0.023 0.000 0.982 119 G CA 0.239 45.330 45.100 -0.016 0.000 0.662 119 G HN 1.271 nan 8.290 nan 0.000 0.527 120 L N -0.502 120.703 121.223 -0.031 0.000 2.319 120 L HA 1.008 5.348 4.340 0.001 0.000 0.267 120 L C 0.623 177.455 176.870 -0.064 0.000 1.011 120 L CA -0.683 54.131 54.840 -0.044 0.000 0.818 120 L CB 0.801 42.833 42.059 -0.044 0.000 1.316 120 L HN 0.619 nan 8.230 nan 0.000 0.432 121 R N 0.761 121.213 120.500 -0.081 0.000 2.401 121 R HA 0.602 4.942 4.340 0.001 0.000 0.299 121 R C -0.973 175.225 176.300 -0.169 0.000 1.064 121 R CA 0.172 56.206 56.100 -0.110 0.000 1.000 121 R CB 0.549 30.784 30.300 -0.109 0.000 0.973 121 R HN 0.729 nan 8.270 nan 0.000 0.438 122 V N 5.146 124.954 119.914 -0.176 0.000 2.656 122 V HA 0.441 4.562 4.120 0.001 0.000 0.307 122 V C -0.864 175.077 176.094 -0.255 0.000 1.051 122 V CA -0.927 61.236 62.300 -0.228 0.000 0.893 122 V CB 2.221 33.953 31.823 -0.153 0.000 0.999 122 V HN 0.519 nan 8.190 nan 0.000 0.426 123 V N 3.667 123.356 119.914 -0.374 0.000 2.349 123 V HA 0.736 4.856 4.120 0.001 0.000 0.284 123 V C 0.283 176.258 176.094 -0.198 0.000 1.014 123 V CA -0.432 61.690 62.300 -0.297 0.000 0.826 123 V CB 1.471 33.039 31.823 -0.426 0.000 1.009 123 V HN 1.004 nan 8.190 nan 0.000 0.431 124 A N 4.812 127.572 122.820 -0.100 0.000 2.276 124 A HA 0.871 5.191 4.320 0.001 0.000 0.316 124 A C -0.229 177.372 177.584 0.028 0.000 1.229 124 A CA -0.458 51.546 52.037 -0.056 0.000 0.851 124 A CB 0.758 19.731 19.000 -0.045 0.000 1.165 124 A HN 0.787 nan 8.150 nan 0.000 0.513 125 E N 0.433 120.678 120.200 0.075 0.000 2.367 125 E HA 0.251 4.601 4.350 0.001 0.000 0.273 125 E C -1.473 175.226 176.600 0.166 0.000 0.903 125 E CA -0.906 55.580 56.400 0.144 0.000 0.764 125 E CB 1.800 31.630 29.700 0.216 0.000 1.252 125 E HN 0.827 nan 8.360 nan 0.000 0.446 126 H N 2.720 121.835 119.070 0.075 0.000 2.803 126 H HA 0.084 4.641 4.556 0.001 0.000 0.330 126 H C -0.369 175.001 175.328 0.069 0.000 1.057 126 H CA 0.497 56.584 56.048 0.065 0.000 1.458 126 H CB 0.250 30.042 29.762 0.051 0.000 1.470 126 H HN 0.486 nan 8.280 nan 0.000 0.560 127 K N 2.714 122.948 120.400 -0.277 0.000 3.077 127 K HA -0.237 4.083 4.320 0.001 0.000 0.264 127 K C 0.911 177.477 176.600 -0.057 0.000 1.008 127 K CA 0.456 56.602 56.287 -0.235 0.000 0.740 127 K CB -1.584 30.676 32.500 -0.401 0.000 1.273 127 K HN 0.724 nan 8.250 nan 0.000 0.477 128 A N 1.300 124.151 122.820 0.053 0.000 2.070 128 A HA -0.201 4.120 4.320 0.001 0.000 0.220 128 A C 1.883 179.559 177.584 0.153 0.000 1.159 128 A CA 1.734 53.880 52.037 0.181 0.000 0.656 128 A CB -0.207 18.924 19.000 0.219 0.000 0.800 128 A HN 0.651 nan 8.150 nan 0.000 0.453 129 D N 0.923 121.364 120.400 0.068 0.000 2.263 129 D HA -0.204 4.436 4.640 0.001 0.000 0.208 129 D C 0.971 177.279 176.300 0.012 0.000 0.971 129 D CA 1.354 55.382 54.000 0.047 0.000 0.867 129 D CB -0.510 40.310 40.800 0.032 0.000 0.929 129 D HN 0.775 nan 8.370 nan 0.000 0.492 130 E N -0.391 119.798 120.200 -0.019 0.000 2.585 130 E HA 0.219 4.569 4.350 0.001 0.000 0.206 130 E C 1.131 177.671 176.600 -0.100 0.000 1.007 130 E CA -0.389 55.979 56.400 -0.053 0.000 1.028 130 E CB 0.524 30.190 29.700 -0.058 0.000 1.087 130 E HN 0.164 nan 8.360 nan 0.000 0.455 131 K N 0.122 120.440 120.400 -0.138 0.000 2.631 131 K HA 0.132 4.452 4.320 0.001 0.000 0.200 131 K C -0.738 175.551 176.600 -0.518 0.000 1.481 131 K CA -0.039 56.039 56.287 -0.349 0.000 1.087 131 K CB 0.744 32.978 32.500 -0.445 0.000 1.502 131 K HN 0.042 nan 8.250 nan 0.000 0.560 132 Y N 1.118 121.357 120.300 -0.102 0.000 2.328 132 Y HA 0.307 4.858 4.550 0.000 0.000 0.336 132 Y C -2.079 173.754 175.900 -0.112 0.000 0.960 132 Y CA -2.471 55.533 58.100 -0.160 0.000 1.134 132 Y CB 1.744 40.056 38.460 -0.248 0.000 1.166 132 Y HN 0.047 nan 8.280 nan 0.000 0.464 133 P HA -0.200 nan 4.420 nan 0.000 0.216 133 P C 1.533 178.845 177.300 0.021 0.000 1.150 133 P CA 1.124 64.226 63.100 0.004 0.000 0.837 133 P CB 0.369 32.060 31.700 -0.014 0.000 0.786 134 L N -0.982 120.254 121.223 0.021 0.000 2.042 134 L HA -0.153 4.188 4.340 0.001 0.000 0.210 134 L C 2.352 179.243 176.870 0.036 0.000 1.076 134 L CA 1.807 56.659 54.840 0.020 0.000 0.749 134 L CB -1.414 40.646 42.059 0.001 0.000 0.893 134 L HN -0.125 nan 8.230 nan 0.000 0.432 135 V N -0.912 119.036 119.914 0.057 0.000 2.379 135 V HA -0.189 3.932 4.120 0.001 0.000 0.245 135 V C 2.656 178.782 176.094 0.053 0.000 1.044 135 V CA 1.285 63.621 62.300 0.060 0.000 1.036 135 V CB -1.200 30.677 31.823 0.090 0.000 0.664 135 V HN 0.473 nan 8.190 nan 0.000 0.453 136 A N 0.375 123.224 122.820 0.048 0.000 1.908 136 A HA -0.157 4.164 4.320 0.001 0.000 0.218 136 A C 2.436 180.037 177.584 0.029 0.000 1.181 136 A CA 2.246 54.302 52.037 0.032 0.000 0.627 136 A CB -0.802 18.208 19.000 0.017 0.000 0.818 136 A HN 0.567 nan 8.150 nan 0.000 0.445 137 A N -0.178 122.659 122.820 0.028 0.000 1.902 137 A HA 0.157 4.478 4.320 0.001 0.000 0.217 137 A C 2.529 180.133 177.584 0.034 0.000 1.181 137 A CA 2.144 54.197 52.037 0.026 0.000 0.623 137 A CB -1.082 17.932 19.000 0.023 0.000 0.818 137 A HN 1.107 nan 8.150 nan 0.000 0.443 138 A N -0.817 122.027 122.820 0.040 0.000 1.908 138 A HA -0.142 4.178 4.320 0.001 0.000 0.218 138 A C 2.483 180.102 177.584 0.058 0.000 1.181 138 A CA 2.263 54.330 52.037 0.050 0.000 0.627 138 A CB -1.035 17.996 19.000 0.052 0.000 0.818 138 A HN 0.552 nan 8.150 nan 0.000 0.445 139 S N -0.446 115.288 115.700 0.056 0.000 2.359 139 S HA -0.156 4.315 4.470 0.001 0.000 0.224 139 S C 1.883 176.514 174.600 0.051 0.000 1.035 139 S CA 1.576 59.812 58.200 0.059 0.000 1.018 139 S CB -0.552 62.678 63.200 0.051 0.000 0.876 139 S HN 0.482 nan 8.310 nan 0.000 0.448 140 I N 1.571 122.165 120.570 0.040 0.000 2.163 140 I HA -0.187 3.984 4.170 0.001 0.000 0.243 140 I C 2.172 178.313 176.117 0.039 0.000 1.085 140 I CA 0.955 62.276 61.300 0.034 0.000 1.347 140 I CB -0.378 37.637 38.000 0.026 0.000 1.044 140 I HN 0.322 nan 8.210 nan 0.000 0.408 141 I N 1.078 121.672 120.570 0.041 0.000 2.127 141 I HA -0.304 3.866 4.170 0.001 0.000 0.241 141 I C 2.862 179.009 176.117 0.050 0.000 1.075 141 I CA 1.904 63.229 61.300 0.042 0.000 1.334 141 I CB -1.675 36.349 38.000 0.041 0.000 1.040 141 I HN 0.218 nan 8.210 nan 0.000 0.405 142 A N 0.941 123.797 122.820 0.060 0.000 1.883 142 A HA -0.236 4.085 4.320 0.001 0.000 0.217 142 A C 2.383 180.010 177.584 0.072 0.000 1.186 142 A CA 1.802 53.881 52.037 0.070 0.000 0.624 142 A CB -0.578 18.472 19.000 0.084 0.000 0.822 142 A HN 0.378 nan 8.150 nan 0.000 0.444 143 K N -0.512 119.931 120.400 0.071 0.000 2.032 143 K HA -0.110 4.211 4.320 0.001 0.000 0.209 143 K C 1.883 178.523 176.600 0.066 0.000 1.048 143 K CA 1.582 57.914 56.287 0.075 0.000 0.927 143 K CB -0.487 32.050 32.500 0.061 0.000 0.712 143 K HN 0.305 nan 8.250 nan 0.000 0.441 144 V N 1.855 121.800 119.914 0.052 0.000 2.343 144 V HA -0.214 3.906 4.120 0.001 0.000 0.247 144 V C 2.250 178.372 176.094 0.046 0.000 1.051 144 V CA 1.696 64.022 62.300 0.044 0.000 1.036 144 V CB -0.388 31.456 31.823 0.034 0.000 0.654 144 V HN 0.288 nan 8.190 nan 0.000 0.451 145 E N -0.032 120.198 120.200 0.049 0.000 2.072 145 E HA -0.185 4.166 4.350 0.001 0.000 0.191 145 E C 2.332 178.966 176.600 0.057 0.000 0.985 145 E CA 1.059 57.489 56.400 0.049 0.000 0.801 145 E CB -0.300 29.428 29.700 0.047 0.000 0.750 145 E HN 0.526 nan 8.360 nan 0.000 0.452 146 R N 1.068 121.609 120.500 0.068 0.000 2.073 146 R HA -0.134 4.206 4.340 0.001 0.000 0.234 146 R C 2.029 178.380 176.300 0.086 0.000 1.134 146 R CA 1.545 57.693 56.100 0.080 0.000 0.952 146 R CB -0.059 30.298 30.300 0.096 0.000 0.850 146 R HN 0.109 nan 8.270 nan 0.000 0.433 147 E N -0.179 120.069 120.200 0.081 0.000 2.130 147 E HA -0.272 4.079 4.350 0.001 0.000 0.196 147 E C 2.063 178.697 176.600 0.057 0.000 0.998 147 E CA 1.644 58.086 56.400 0.070 0.000 0.806 147 E CB -0.066 29.667 29.700 0.055 0.000 0.738 147 E HN 0.268 nan 8.360 nan 0.000 0.459 148 R N 1.035 121.566 120.500 0.053 0.000 2.066 148 R HA -0.145 4.196 4.340 0.001 0.000 0.232 148 R C 2.053 178.388 176.300 0.058 0.000 1.131 148 R CA 1.410 57.537 56.100 0.045 0.000 0.955 148 R CB -0.014 30.309 30.300 0.039 0.000 0.851 148 R HN -0.013 nan 8.270 nan 0.000 0.432 149 E N 0.528 120.770 120.200 0.070 0.000 2.153 149 E HA -0.140 4.211 4.350 0.001 0.000 0.194 149 E C 1.918 178.596 176.600 0.131 0.000 0.988 149 E CA 0.891 57.343 56.400 0.086 0.000 0.811 149 E CB -0.027 29.719 29.700 0.077 0.000 0.746 149 E HN 0.398 nan 8.360 nan 0.000 0.466 150 I N 0.712 121.369 120.570 0.144 0.000 2.315 150 I HA -0.198 3.972 4.170 0.001 0.000 0.248 150 I C 2.246 178.448 176.117 0.141 0.000 1.117 150 I CA 0.996 62.424 61.300 0.212 0.000 1.404 150 I CB -0.844 37.252 38.000 0.160 0.000 1.071 150 I HN 0.065 nan 8.210 nan 0.000 0.419 151 E N 1.122 121.363 120.200 0.069 0.000 2.110 151 E HA -0.165 4.185 4.350 0.001 0.000 0.193 151 E C 2.348 178.978 176.600 0.051 0.000 0.988 151 E CA 1.093 57.512 56.400 0.030 0.000 0.804 151 E CB 0.012 29.722 29.700 0.017 0.000 0.745 151 E HN 0.328 nan 8.360 nan 0.000 0.458 152 R N -0.267 120.275 120.500 0.070 0.000 2.092 152 R HA -0.068 4.272 4.340 0.001 0.000 0.231 152 R C 2.437 178.786 176.300 0.082 0.000 1.119 152 R CA 1.151 57.284 56.100 0.056 0.000 0.970 152 R CB -0.396 29.935 30.300 0.052 0.000 0.864 152 R HN 0.246 nan 8.270 nan 0.000 0.440 153 L N 0.943 122.283 121.223 0.196 0.000 2.093 153 L HA -0.136 4.205 4.340 0.001 0.000 0.208 153 L C 2.298 179.434 176.870 0.443 0.000 1.085 153 L CA 1.320 56.377 54.840 0.362 0.000 0.755 153 L CB -0.297 42.098 42.059 0.561 0.000 0.904 153 L HN 0.132 nan 8.230 nan 0.000 0.435 154 K N -0.065 120.523 120.400 0.312 0.000 2.211 154 K HA -0.204 4.116 4.320 0.001 0.000 0.203 154 K C 1.904 178.560 176.600 0.093 0.000 1.050 154 K CA 1.071 57.452 56.287 0.156 0.000 0.945 154 K CB -0.026 32.414 32.500 -0.100 0.000 0.732 154 K HN 0.320 nan 8.250 nan 0.000 0.451 155 E N 1.100 121.323 120.200 0.037 0.000 2.106 155 E HA -0.155 4.195 4.350 0.001 0.000 0.192 155 E C 1.631 178.182 176.600 -0.082 0.000 0.984 155 E CA 1.292 57.681 56.400 -0.019 0.000 0.806 155 E CB 0.286 29.968 29.700 -0.029 0.000 0.750 155 E HN 0.208 nan 8.360 nan 0.000 0.458 156 K N -0.650 119.632 120.400 -0.197 0.000 2.044 156 K HA 0.001 4.322 4.320 0.001 0.000 0.204 156 K C 0.796 177.123 176.600 -0.455 0.000 1.045 156 K CA 0.826 56.816 56.287 -0.494 0.000 0.951 156 K CB 0.139 32.039 32.500 -1.000 0.000 0.738 156 K HN 0.083 nan 8.250 nan 0.000 0.443 157 F N 1.218 121.258 119.950 0.150 0.000 2.923 157 F HA 0.324 4.851 4.527 0.001 0.000 0.314 157 F C 0.870 176.916 175.800 0.410 0.000 1.196 157 F CA -0.521 57.614 58.000 0.224 0.000 1.320 157 F CB 0.372 39.470 39.000 0.163 0.000 0.953 157 F HN 0.128 nan 8.300 nan 0.000 0.505 158 G N 1.136 110.155 108.800 0.364 0.000 2.801 158 G HA2 -0.359 3.601 3.960 0.001 0.000 0.244 158 G HA3 -0.359 3.601 3.960 0.001 0.000 0.244 158 G C -0.656 174.369 174.900 0.207 0.000 1.385 158 G CA -0.289 44.965 45.100 0.257 0.000 0.894 158 G HN 0.480 nan 8.290 nan 0.000 0.562 159 D N 0.100 120.534 120.400 0.057 0.000 2.359 159 D HA 0.461 5.101 4.640 0.001 0.000 0.250 159 D C 1.260 177.515 176.300 -0.075 0.000 1.264 159 D CA -0.009 53.926 54.000 -0.108 0.000 0.911 159 D CB -0.413 40.330 40.800 -0.095 0.000 1.056 159 D HN 0.591 nan 8.370 nan 0.000 0.499 160 F N 2.243 122.200 119.950 0.012 0.000 2.639 160 F HA 0.524 5.051 4.527 0.001 0.000 0.300 160 F C 1.153 176.902 175.800 -0.085 0.000 1.109 160 F CA -0.145 57.782 58.000 -0.122 0.000 1.335 160 F CB -0.231 38.667 39.000 -0.169 0.000 1.014 160 F HN 0.457 nan 8.300 nan 0.000 0.537 161 G N 1.601 110.282 108.800 -0.198 0.000 2.553 161 G HA2 -0.348 3.612 3.960 0.001 0.000 0.242 161 G HA3 -0.348 3.612 3.960 0.001 0.000 0.242 161 G C 0.942 175.809 174.900 -0.055 0.000 1.277 161 G CA 0.420 45.466 45.100 -0.091 0.000 0.910 161 G HN 0.807 nan 8.290 nan 0.000 0.576 162 S N -0.659 115.091 115.700 0.084 0.000 2.406 162 S HA 0.335 4.806 4.470 0.001 0.000 0.228 162 S C 2.479 177.238 174.600 0.264 0.000 1.020 162 S CA 1.933 60.242 58.200 0.182 0.000 0.965 162 S CB -0.011 63.343 63.200 0.256 0.000 0.798 162 S HN 2.919 nan 8.310 nan 0.000 0.488 163 G N -0.761 108.196 108.800 0.261 0.000 2.179 163 G HA2 -0.190 3.770 3.960 0.001 0.000 0.220 163 G HA3 -0.190 3.770 3.960 0.001 0.000 0.220 163 G C -0.210 174.644 174.900 -0.078 0.000 0.990 163 G CA -0.003 45.180 45.100 0.139 0.000 0.646 163 G HN 0.539 nan 8.290 nan 0.000 0.517 164 Y N 0.081 120.432 120.300 0.084 0.000 2.361 164 Y HA 0.587 5.137 4.550 0.001 0.000 0.332 164 Y C 1.553 177.479 175.900 0.044 0.000 1.101 164 Y CA 0.072 58.207 58.100 0.058 0.000 1.137 164 Y CB 1.803 40.294 38.460 0.050 0.000 1.207 164 Y HN 0.152 nan 8.280 nan 0.000 0.463 165 A N 1.076 124.008 122.820 0.187 0.000 2.076 165 A HA -0.206 4.114 4.320 0.001 0.000 0.220 165 A C 2.150 179.799 177.584 0.109 0.000 1.160 165 A CA 2.049 54.157 52.037 0.118 0.000 0.653 165 A CB -0.892 18.170 19.000 0.103 0.000 0.801 165 A HN 0.796 nan 8.150 nan 0.000 0.455 166 S N -0.406 115.374 115.700 0.133 0.000 2.428 166 S HA -0.086 4.384 4.470 0.001 0.000 0.230 166 S C 0.731 175.371 174.600 0.066 0.000 1.014 166 S CA 0.613 58.861 58.200 0.080 0.000 0.957 166 S CB -0.381 62.850 63.200 0.051 0.000 0.784 166 S HN 0.497 nan 8.310 nan 0.000 0.499 167 D N 3.149 123.605 120.400 0.094 0.000 2.339 167 D HA 0.268 4.908 4.640 0.001 0.000 0.256 167 D C -1.783 174.541 176.300 0.041 0.000 1.214 167 D CA -2.328 51.713 54.000 0.067 0.000 0.877 167 D CB 1.513 42.370 40.800 0.094 0.000 1.111 167 D HN 0.025 nan 8.370 nan 0.000 0.478 168 P HA -0.135 nan 4.420 nan 0.000 0.218 168 P C 1.261 178.556 177.300 -0.008 0.000 1.148 168 P CA 0.996 64.102 63.100 0.009 0.000 0.822 168 P CB 0.272 31.977 31.700 0.008 0.000 0.784 169 R N -0.415 120.079 120.500 -0.010 0.000 2.081 169 R HA -0.091 4.249 4.340 0.001 0.000 0.235 169 R C 1.956 178.226 176.300 -0.050 0.000 1.131 169 R CA 2.194 58.275 56.100 -0.031 0.000 0.960 169 R CB -1.485 28.799 30.300 -0.028 0.000 0.856 169 R HN 0.065 nan 8.270 nan 0.000 0.436 170 T N 0.593 115.139 114.554 -0.014 0.000 2.708 170 T HA -0.095 4.256 4.350 0.001 0.000 0.266 170 T C 1.745 176.393 174.700 -0.088 0.000 1.037 170 T CA 1.589 63.675 62.100 -0.025 0.000 1.146 170 T CB -0.189 68.710 68.868 0.053 0.000 0.865 170 T HN 0.329 nan 8.240 nan 0.000 0.435 171 R N 0.997 121.471 120.500 -0.043 0.000 2.083 171 R HA -0.097 4.243 4.340 0.001 0.000 0.237 171 R C 2.541 178.791 176.300 -0.082 0.000 1.137 171 R CA 1.471 57.545 56.100 -0.043 0.000 0.951 171 R CB -0.306 29.991 30.300 -0.005 0.000 0.851 171 R HN 0.561 nan 8.270 nan 0.000 0.434 172 E N 0.256 120.404 120.200 -0.088 0.000 2.023 172 E HA -0.181 4.169 4.350 0.001 0.000 0.196 172 E C 2.133 178.622 176.600 -0.184 0.000 1.003 172 E CA 1.690 58.029 56.400 -0.102 0.000 0.809 172 E CB -0.088 29.563 29.700 -0.082 0.000 0.755 172 E HN 0.081 nan 8.360 nan 0.000 0.449 173 V N 1.506 121.246 119.914 -0.290 0.000 2.287 173 V HA -0.272 3.848 4.120 0.001 0.000 0.248 173 V C 2.416 178.035 176.094 -0.791 0.000 1.053 173 V CA 1.535 63.485 62.300 -0.584 0.000 1.027 173 V CB -0.502 30.919 31.823 -0.671 0.000 0.646 173 V HN 0.275 nan 8.190 nan 0.000 0.447 174 L N -0.572 120.320 121.223 -0.551 0.000 2.042 174 L HA -0.215 4.125 4.340 0.001 0.000 0.210 174 L C 2.731 179.509 176.870 -0.154 0.000 1.076 174 L CA 1.715 56.353 54.840 -0.336 0.000 0.749 174 L CB -0.535 41.416 42.059 -0.179 0.000 0.893 174 L HN 0.293 nan 8.230 nan 0.000 0.432 175 K N 0.254 120.583 120.400 -0.117 0.000 2.009 175 K HA -0.251 4.069 4.320 0.001 0.000 0.210 175 K C 1.983 178.571 176.600 -0.019 0.000 1.049 175 K CA 2.235 58.499 56.287 -0.037 0.000 0.929 175 K CB -0.106 32.375 32.500 -0.031 0.000 0.714 175 K HN 0.549 nan 8.250 nan 0.000 0.440 176 E N -0.776 119.390 120.200 -0.056 0.000 2.106 176 E HA -0.196 4.154 4.350 0.001 0.000 0.192 176 E C 1.812 178.490 176.600 0.130 0.000 0.984 176 E CA 0.836 57.244 56.400 0.013 0.000 0.806 176 E CB -0.423 29.276 29.700 -0.002 0.000 0.750 176 E HN 0.289 nan 8.360 nan 0.000 0.458 177 W N 1.431 122.683 121.300 -0.080 0.000 2.358 177 W HA 0.012 4.672 4.660 0.001 0.000 0.303 177 W C 2.209 178.639 176.519 -0.147 0.000 1.208 177 W CA 0.301 57.568 57.345 -0.130 0.000 1.274 177 W CB -0.818 28.519 29.460 -0.206 0.000 1.138 177 W HN 0.093 nan 8.180 nan 0.000 0.515 178 I N 0.269 120.892 120.570 0.087 0.000 2.179 178 I HA -0.315 3.856 4.170 0.001 0.000 0.242 178 I C 2.572 178.724 176.117 0.058 0.000 1.088 178 I CA 1.768 63.076 61.300 0.014 0.000 1.357 178 I CB -0.998 37.027 38.000 0.042 0.000 1.051 178 I HN -0.133 nan 8.210 nan 0.000 0.409 179 A N 0.536 123.395 122.820 0.065 0.000 1.940 179 A HA -0.249 4.071 4.320 0.001 0.000 0.219 179 A C 2.466 180.081 177.584 0.052 0.000 1.176 179 A CA 2.281 54.352 52.037 0.058 0.000 0.631 179 A CB -0.893 18.137 19.000 0.049 0.000 0.814 179 A HN 0.544 nan 8.150 nan 0.000 0.446 180 S N -1.695 114.041 115.700 0.060 0.000 2.453 180 S HA 0.265 4.735 4.470 0.001 0.000 0.231 180 S C 1.673 176.285 174.600 0.019 0.000 1.005 180 S CA 1.353 59.580 58.200 0.045 0.000 0.949 180 S CB -0.588 62.650 63.200 0.065 0.000 0.774 180 S HN 2.006 nan 8.310 nan 0.000 0.510 181 G N 1.337 110.146 108.800 0.014 0.000 2.184 181 G HA2 -0.283 3.677 3.960 0.001 0.000 0.264 181 G HA3 -0.283 3.677 3.960 0.001 0.000 0.264 181 G C 0.181 175.055 174.900 -0.043 0.000 0.975 181 G CA 0.225 45.325 45.100 0.000 0.000 0.642 181 G HN 0.618 nan 8.290 nan 0.000 0.536 182 R N 0.200 120.654 120.500 -0.076 0.000 2.423 182 R HA 0.525 4.865 4.340 0.001 0.000 0.293 182 R C -0.116 176.017 176.300 -0.278 0.000 1.196 182 R CA -0.474 55.538 56.100 -0.147 0.000 1.262 182 R CB 0.544 30.769 30.300 -0.125 0.000 1.116 182 R HN 0.337 nan 8.270 nan 0.000 0.566 183 I N 4.468 124.855 120.570 -0.304 0.000 2.304 183 I HA 0.256 4.426 4.170 0.001 0.000 0.291 183 I C -1.521 174.260 176.117 -0.560 0.000 1.018 183 I CA -2.213 58.814 61.300 -0.454 0.000 1.260 183 I CB 1.079 38.816 38.000 -0.438 0.000 1.390 183 I HN 0.221 nan 8.210 nan 0.000 0.475 184 P HA 0.036 nan 4.420 nan 0.000 0.268 184 P C 0.777 177.695 177.300 -0.637 0.000 1.208 184 P CA -0.227 62.299 63.100 -0.957 0.000 0.777 184 P CB 0.684 31.214 31.700 -1.950 0.000 0.875 185 S N 0.366 115.815 115.700 -0.418 0.000 2.419 185 S HA -0.200 4.270 4.470 0.001 0.000 0.235 185 S C 1.859 176.323 174.600 -0.227 0.000 1.019 185 S CA 1.291 59.351 58.200 -0.233 0.000 0.982 185 S CB -1.742 61.394 63.200 -0.108 0.000 0.789 185 S HN 0.716 nan 8.310 nan 0.000 0.490 186 C N 0.938 120.048 119.300 -0.316 0.000 2.449 186 C HA 0.326 4.787 4.460 0.001 0.000 0.283 186 C C 1.023 175.867 174.990 -0.244 0.000 1.453 186 C CA -0.962 57.913 59.018 -0.238 0.000 1.779 186 C CB -1.888 25.712 27.740 -0.234 0.000 1.779 186 C HN 0.358 nan 8.230 nan 0.000 0.546 187 V N 2.874 122.609 119.914 -0.299 0.000 2.432 187 V HA 0.254 4.374 4.120 0.001 0.000 0.271 187 V C 0.623 176.628 176.094 -0.149 0.000 1.046 187 V CA -0.045 62.106 62.300 -0.248 0.000 0.945 187 V CB 0.274 31.884 31.823 -0.355 0.000 0.992 187 V HN 0.475 nan 8.190 nan 0.000 0.471 188 R N 3.432 123.901 120.500 -0.052 0.000 2.615 188 R HA 0.405 4.745 4.340 0.001 0.000 0.270 188 R C -0.129 176.317 176.300 0.243 0.000 1.081 188 R CA -0.884 55.247 56.100 0.051 0.000 1.154 188 R CB 0.367 30.693 30.300 0.042 0.000 1.063 188 R HN 0.455 nan 8.270 nan 0.000 0.519 189 M N 1.564 121.315 119.600 0.253 0.000 2.198 189 M HA 0.142 4.622 4.480 0.001 0.000 0.315 189 M C 0.723 177.129 176.300 0.175 0.000 1.134 189 M CA 0.778 56.268 55.300 0.317 0.000 1.171 189 M CB 0.273 32.958 32.600 0.141 0.000 1.413 189 M HN 0.774 nan 8.290 nan 0.000 0.467 190 R N 1.437 121.887 120.500 -0.083 0.000 3.022 190 R HA -0.097 4.244 4.340 0.001 0.000 0.268 190 R C -0.929 175.377 176.300 0.010 0.000 0.964 190 R CA 1.055 57.079 56.100 -0.126 0.000 0.653 190 R CB -3.122 27.151 30.300 -0.044 0.000 1.382 190 R HN 0.937 nan 8.270 nan 0.000 0.428 191 W N -0.961 120.334 121.300 -0.009 0.000 1.639 191 W HA 0.635 5.295 4.660 0.001 0.000 0.307 191 W C 0.174 176.693 176.519 -0.000 0.000 0.809 191 W CA -0.671 56.671 57.345 -0.005 0.000 2.583 191 W CB -0.820 28.636 29.460 -0.006 0.000 2.213 191 W HN 1.030 nan 8.180 nan 0.000 0.549 198 R N 1.983 122.507 120.500 0.041 0.000 2.207 198 R HA 0.741 5.082 4.340 0.001 0.000 0.334 198 R C 0.023 176.351 176.300 0.048 0.000 1.013 198 R CA -0.742 55.382 56.100 0.041 0.000 0.858 198 R CB 1.123 31.444 30.300 0.035 0.000 1.094 198 R HN 1.061 nan 8.270 nan 0.000 0.457 199 Q N 1.947 121.774 119.800 0.045 0.000 2.307 199 Q HA 0.291 4.631 4.340 0.001 0.000 0.259 199 Q C 0.007 176.044 176.000 0.061 0.000 0.998 199 Q CA 0.246 56.080 55.803 0.052 0.000 0.923 199 Q CB 0.981 29.745 28.738 0.043 0.000 1.196 199 Q HN 0.798 nan 8.270 nan 0.000 0.416 200 K N 1.240 121.696 120.400 0.094 0.000 2.090 200 K HA 0.563 4.883 4.320 0.001 0.000 0.250 200 K C 0.284 176.968 176.600 0.141 0.000 1.004 200 K CA -0.262 56.100 56.287 0.126 0.000 0.919 200 K CB 0.467 33.102 32.500 0.225 0.000 1.045 200 K HN 0.747 nan 8.250 nan 0.000 0.471 201 T N -1.994 112.643 114.554 0.138 0.000 2.952 201 T HA 0.476 4.827 4.350 0.001 0.000 0.286 201 T C 1.270 176.103 174.700 0.221 0.000 1.024 201 T CA -0.690 61.487 62.100 0.128 0.000 1.029 201 T CB 0.847 69.755 68.868 0.068 0.000 1.094 201 T HN 0.401 nan 8.240 nan 0.000 0.515 202 L N 0.435 121.762 121.223 0.173 0.000 2.261 202 L HA -0.058 4.283 4.340 0.001 0.000 0.216 202 L C 2.001 179.003 176.870 0.220 0.000 1.114 202 L CA 1.081 56.048 54.840 0.211 0.000 0.777 202 L CB -0.535 41.583 42.059 0.099 0.000 0.910 202 L HN 0.713 nan 8.230 nan 0.000 0.440 203 D N -0.014 120.457 120.400 0.119 0.000 2.269 203 D HA -0.136 4.505 4.640 0.001 0.000 0.208 203 D C 1.162 177.455 176.300 -0.011 0.000 0.963 203 D CA 0.916 54.947 54.000 0.052 0.000 0.864 203 D CB -0.112 40.701 40.800 0.021 0.000 0.936 203 D HN 0.414 nan 8.370 nan 0.000 0.505 204 D N -0.304 120.047 120.400 -0.081 0.000 2.378 204 D HA 0.016 4.656 4.640 0.001 0.000 0.227 204 D C 0.332 176.170 176.300 -0.769 0.000 1.012 204 D CA 0.422 54.175 54.000 -0.412 0.000 0.905 204 D CB 0.060 40.544 40.800 -0.527 0.000 0.895 204 D HN 0.215 nan 8.370 nan 0.000 0.532 205 F N 0.000 119.951 119.950 0.001 0.000 2.286 205 F HA 0.000 4.527 4.527 0.001 0.000 0.279 205 F CA 0.000 58.001 58.000 0.002 0.000 1.383 205 F CB 0.000 39.001 39.000 0.002 0.000 1.145 205 F HN 0.000 nan 8.300 nan 0.000 0.574