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 1sqi_1_A DATA FIRST_RESID 8 DATA SEQUENCE GPKPERGRFL HFHSVTFWVG NAKQAASFYC NKMGFEPLAY KGLETGSREV DATA SEQUENCE VSHVIKQGKI VFVLCSALNP WNKEMGDHLV KHGDGVKDIA FEVEDCEHIV DATA SEQUENCE QKARERGAKI VREPWVEEDK FGKVKFAVLQ TYGDTTHTLV EKINYTGRFL DATA SEQUENCE PGFEAPTYKD TLLPKLPSCN LEIIDHIVGN QPDQEMESAS EWYLKNLQFH DATA SEQUENCE RFWSVXXXXX XXXXXXLRSI VVANYEESIK MPINEPAXXX XXSQIQEYVD DATA SEQUENCE YNGGAGVQHI ALRTEDIITT IRHLRERGME FLAVPSSYYR LLRENLKTSK DATA SEQUENCE IQVKENMDVL EELKILVDYD EKGYLLQIFT KPMQDRPTLF LEVIQRHNHQ DATA SEQUENCE GFGAGNFNS 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 8 G C 0.000 174.959 174.900 0.099 0.000 0.946 8 G CA 0.000 45.156 45.100 0.094 0.000 0.502 9 P HA 0.247 nan 4.420 nan 0.000 0.271 9 P C -0.503 176.705 177.300 -0.153 0.000 1.220 9 P CA -0.119 62.968 63.100 -0.022 0.000 0.768 9 P CB 1.121 32.813 31.700 -0.014 0.000 0.848 10 K N 4.344 124.528 120.400 -0.360 0.000 2.451 10 K HA 0.121 4.438 4.320 -0.005 0.000 0.280 10 K C -1.993 174.379 176.600 -0.380 0.000 1.020 10 K CA -1.214 54.590 56.287 -0.805 0.000 1.008 10 K CB -0.151 31.866 32.500 -0.805 0.000 0.917 10 K HN 0.313 nan 8.250 nan 0.000 0.478 11 P HA 0.023 nan 4.420 nan 0.000 0.268 11 P C -0.057 177.173 177.300 -0.117 0.000 1.204 11 P CA 0.006 63.039 63.100 -0.113 0.000 0.768 11 P CB 0.755 32.452 31.700 -0.005 0.000 0.842 12 E N 2.049 122.201 120.200 -0.081 0.000 2.038 12 E HA -0.160 4.187 4.350 -0.005 0.000 0.195 12 E C 0.083 176.606 176.600 -0.130 0.000 1.000 12 E CA 1.257 57.593 56.400 -0.106 0.000 0.803 12 E CB 0.045 29.680 29.700 -0.110 0.000 0.750 12 E HN 0.475 nan 8.360 nan 0.000 0.448 13 R N -0.651 119.772 120.500 -0.128 0.000 2.621 13 R HA 0.586 4.923 4.340 -0.005 0.000 0.292 13 R C -0.378 175.896 176.300 -0.044 0.000 0.969 13 R CA -0.177 55.829 56.100 -0.156 0.000 0.887 13 R CB 2.180 32.221 30.300 -0.431 0.000 1.180 13 R HN 0.200 nan 8.270 nan 0.000 0.450 14 G N 1.469 110.215 108.800 -0.090 0.000 2.663 14 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.686 14 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.686 14 G C -1.276 173.506 174.900 -0.196 0.000 1.246 14 G CA -0.858 44.149 45.100 -0.156 0.000 0.795 14 G HN 0.661 nan 8.290 nan 0.000 0.627 15 R N -0.317 119.984 120.500 -0.332 0.000 2.566 15 R HA 0.587 4.924 4.340 -0.005 0.000 0.271 15 R C -1.363 174.654 176.300 -0.472 0.000 1.071 15 R CA -0.980 54.961 56.100 -0.266 0.000 0.915 15 R CB 0.946 31.163 30.300 -0.140 0.000 1.228 15 R HN 0.481 nan 8.270 nan 0.000 0.449 16 F N 5.758 125.647 119.950 -0.102 0.000 2.309 16 F HA 0.266 4.790 4.527 -0.005 0.000 0.366 16 F C 1.261 176.910 175.800 -0.252 0.000 1.104 16 F CA -0.589 57.302 58.000 -0.183 0.000 1.179 16 F CB 0.757 39.587 39.000 -0.283 0.000 1.437 16 F HN 0.384 nan 8.300 nan 0.000 0.528 17 L N 2.381 123.498 121.223 -0.177 0.000 1.943 17 L HA -0.119 4.217 4.340 -0.005 0.000 0.215 17 L C 0.861 177.492 176.870 -0.398 0.000 1.074 17 L CA 1.362 55.961 54.840 -0.402 0.000 0.759 17 L CB -0.433 41.212 42.059 -0.691 0.000 0.888 17 L HN 0.526 nan 8.230 nan 0.000 0.433 18 H N -3.146 115.958 119.070 0.058 0.000 2.990 18 H HA 0.286 4.839 4.556 -0.006 0.000 0.343 18 H C -1.179 174.254 175.328 0.175 0.000 1.270 18 H CA -1.186 54.905 56.048 0.071 0.000 1.118 18 H CB 0.726 30.576 29.762 0.146 0.000 1.861 18 H HN -0.160 nan 8.280 nan 0.000 0.544 19 F N 2.171 122.378 119.950 0.428 0.000 2.557 19 F HA -0.068 4.455 4.527 -0.006 0.000 0.384 19 F C 2.181 178.222 175.800 0.401 0.000 1.057 19 F CA 0.352 58.623 58.000 0.453 0.000 1.169 19 F CB 0.344 39.542 39.000 0.331 0.000 1.070 19 F HN 0.590 nan 8.300 nan 0.000 0.554 20 H N 2.221 121.582 119.070 0.484 0.000 2.403 20 H HA 0.032 4.584 4.556 -0.008 0.000 0.298 20 H C 0.446 175.980 175.328 0.342 0.000 1.059 20 H CA 1.342 57.602 56.048 0.353 0.000 1.363 20 H CB 0.589 30.506 29.762 0.258 0.000 1.410 20 H HN 0.619 nan 8.280 nan 0.000 0.528 21 S N -1.165 114.769 115.700 0.390 0.000 2.701 21 S HA 0.299 4.766 4.470 -0.005 0.000 0.267 21 S C -1.685 173.082 174.600 0.280 0.000 1.034 21 S CA -0.746 57.651 58.200 0.328 0.000 0.867 21 S CB 1.512 64.929 63.200 0.362 0.000 1.123 21 S HN -0.020 nan 8.310 nan 0.000 0.470 22 V N 1.602 121.658 119.914 0.236 0.000 2.483 22 V HA 0.605 4.722 4.120 -0.005 0.000 0.297 22 V C -0.275 175.785 176.094 -0.058 0.000 1.027 22 V CA -0.357 61.922 62.300 -0.034 0.000 0.855 22 V CB 1.659 33.324 31.823 -0.263 0.000 0.995 22 V HN 0.997 nan 8.190 nan 0.000 0.424 23 T N 6.148 120.622 114.554 -0.133 0.000 2.743 23 T HA 0.586 4.933 4.350 -0.005 0.000 0.293 23 T C -0.551 174.036 174.700 -0.188 0.000 0.945 23 T CA 0.099 62.183 62.100 -0.026 0.000 1.030 23 T CB 0.108 68.978 68.868 0.005 0.000 0.912 23 T HN 0.278 nan 8.240 nan 0.000 0.483 24 F N 2.052 121.954 119.950 -0.080 0.000 2.436 24 F HA 0.492 5.015 4.527 -0.006 0.000 0.340 24 F C -0.364 175.553 175.800 0.195 0.000 1.113 24 F CA -1.412 56.558 58.000 -0.049 0.000 1.022 24 F CB 1.064 40.000 39.000 -0.106 0.000 1.128 24 F HN 0.481 nan 8.300 nan 0.000 0.466 25 W N 3.691 125.010 121.300 0.032 0.000 2.349 25 W HA 0.694 5.350 4.660 -0.007 0.000 0.309 25 W C -0.909 175.654 176.519 0.073 0.000 1.083 25 W CA -1.200 56.139 57.345 -0.010 0.000 1.224 25 W CB 1.349 30.686 29.460 -0.204 0.000 1.256 25 W HN 0.130 nan 8.180 nan 0.000 0.461 26 V N 2.093 122.141 119.914 0.224 0.000 3.049 26 V HA 0.495 4.612 4.120 -0.005 0.000 0.309 26 V C 0.886 177.025 176.094 0.075 0.000 1.148 26 V CA -0.289 62.108 62.300 0.160 0.000 0.990 26 V CB 2.058 33.977 31.823 0.159 0.000 1.039 26 V HN 0.645 nan 8.190 nan 0.000 0.430 27 G N 1.478 110.308 108.800 0.051 0.000 2.418 27 G HA2 -0.134 3.823 3.960 -0.005 0.000 0.217 27 G HA3 -0.134 3.823 3.960 -0.005 0.000 0.217 27 G C 0.576 175.470 174.900 -0.010 0.000 1.158 27 G CA 0.903 46.008 45.100 0.007 0.000 0.771 27 G HN 0.558 nan 8.290 nan 0.000 0.545 28 N N -0.377 118.322 118.700 -0.003 0.000 2.690 28 N HA 0.451 5.188 4.740 -0.005 0.000 0.255 28 N C 1.050 176.562 175.510 0.002 0.000 1.195 28 N CA 0.215 53.258 53.050 -0.012 0.000 0.790 28 N CB 1.103 39.568 38.487 -0.037 0.000 1.216 28 N HN 0.053 nan 8.380 nan 0.000 0.528 29 A N 3.206 126.055 122.820 0.049 0.000 1.884 29 A HA -0.230 4.087 4.320 -0.005 0.000 0.219 29 A C 2.045 179.590 177.584 -0.065 0.000 1.197 29 A CA 1.788 53.889 52.037 0.107 0.000 0.637 29 A CB -0.437 18.738 19.000 0.292 0.000 0.827 29 A HN 0.676 nan 8.150 nan 0.000 0.450 30 K N -0.751 119.532 120.400 -0.195 0.000 2.044 30 K HA -0.242 4.075 4.320 -0.005 0.000 0.210 30 K C 2.258 178.687 176.600 -0.285 0.000 1.049 30 K CA 1.965 57.956 56.287 -0.493 0.000 0.927 30 K CB -0.215 32.108 32.500 -0.294 0.000 0.713 30 K HN 0.687 nan 8.250 nan 0.000 0.443 31 Q N -0.744 118.970 119.800 -0.144 0.000 2.245 31 Q HA -0.038 4.299 4.340 -0.005 0.000 0.201 31 Q C 2.040 178.021 176.000 -0.032 0.000 0.955 31 Q CA 0.888 56.640 55.803 -0.086 0.000 0.870 31 Q CB 0.087 28.782 28.738 -0.072 0.000 0.945 31 Q HN 0.394 nan 8.270 nan 0.000 0.461 32 A N 1.339 124.148 122.820 -0.018 0.000 1.873 32 A HA -0.093 4.223 4.320 -0.005 0.000 0.215 32 A C 2.323 180.007 177.584 0.168 0.000 1.186 32 A CA 1.514 53.591 52.037 0.067 0.000 0.616 32 A CB -0.710 18.342 19.000 0.087 0.000 0.823 32 A HN 0.371 nan 8.150 nan 0.000 0.442 33 A N -0.679 122.178 122.820 0.062 0.000 1.908 33 A HA -0.142 4.175 4.320 -0.005 0.000 0.218 33 A C 2.483 180.114 177.584 0.079 0.000 1.181 33 A CA 2.275 54.356 52.037 0.073 0.000 0.627 33 A CB -1.069 17.915 19.000 -0.028 0.000 0.818 33 A HN 0.586 nan 8.150 nan 0.000 0.445 34 S N -1.478 114.229 115.700 0.012 0.000 2.365 34 S HA -0.208 4.258 4.470 -0.005 0.000 0.225 34 S C 1.770 176.402 174.600 0.053 0.000 1.039 34 S CA 1.854 60.069 58.200 0.025 0.000 1.033 34 S CB -0.546 62.644 63.200 -0.017 0.000 0.887 34 S HN 0.591 nan 8.310 nan 0.000 0.447 35 F N 0.912 120.802 119.950 -0.099 0.000 2.075 35 F HA -0.076 4.447 4.527 -0.006 0.000 0.297 35 F C 1.914 177.603 175.800 -0.184 0.000 1.113 35 F CA 1.793 59.681 58.000 -0.185 0.000 1.218 35 F CB -0.849 37.957 39.000 -0.323 0.000 0.984 35 F HN 0.309 nan 8.300 nan 0.000 0.472 36 Y N -0.823 119.450 120.300 -0.045 0.000 2.242 36 Y HA -0.241 4.306 4.550 -0.005 0.000 0.291 36 Y C 2.760 178.648 175.900 -0.020 0.000 1.137 36 Y CA 1.381 59.410 58.100 -0.119 0.000 1.181 36 Y CB -0.958 37.381 38.460 -0.201 0.000 0.989 36 Y HN 0.162 nan 8.280 nan 0.000 0.527 37 C N -0.038 119.347 119.300 0.143 0.000 2.473 37 C HA -0.174 4.283 4.460 -0.005 0.000 0.279 37 C C 2.576 177.586 174.990 0.034 0.000 1.250 37 C CA 1.105 60.203 59.018 0.133 0.000 1.713 37 C CB -1.054 26.755 27.740 0.116 0.000 2.066 37 C HN 0.582 nan 8.230 nan 0.000 0.474 38 N N 0.736 119.413 118.700 -0.039 0.000 2.084 38 N HA -0.104 4.633 4.740 -0.005 0.000 0.190 38 N C 1.718 177.148 175.510 -0.135 0.000 1.030 38 N CA 1.157 54.162 53.050 -0.075 0.000 0.849 38 N CB -0.199 38.243 38.487 -0.075 0.000 1.012 38 N HN 0.532 nan 8.380 nan 0.000 0.423 39 K N 0.046 120.271 120.400 -0.293 0.000 2.211 39 K HA 0.181 4.498 4.320 -0.005 0.000 0.201 39 K C 1.433 177.902 176.600 -0.218 0.000 1.052 39 K CA 0.449 56.520 56.287 -0.361 0.000 0.973 39 K CB 0.180 32.208 32.500 -0.787 0.000 0.766 39 K HN 0.156 nan 8.250 nan 0.000 0.466 40 M N -0.741 118.789 119.600 -0.117 0.000 2.333 40 M HA 0.192 4.669 4.480 -0.005 0.000 0.257 40 M C 0.496 176.869 176.300 0.122 0.000 1.078 40 M CA 0.328 55.685 55.300 0.094 0.000 1.005 40 M CB 0.469 33.265 32.600 0.326 0.000 1.444 40 M HN 0.353 nan 8.290 nan 0.000 0.496 41 G N 0.851 109.696 108.800 0.075 0.000 2.141 41 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.242 41 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.242 41 G C -0.022 174.846 174.900 -0.053 0.000 0.982 41 G CA -0.320 44.774 45.100 -0.011 0.000 0.662 41 G HN 0.341 nan 8.290 nan 0.000 0.527 42 F N 0.843 120.760 119.950 -0.054 0.000 2.399 42 F HA 0.634 5.157 4.527 -0.007 0.000 0.313 42 F C 0.967 176.741 175.800 -0.044 0.000 1.202 42 F CA -0.110 57.845 58.000 -0.074 0.000 1.192 42 F CB 0.670 39.615 39.000 -0.091 0.000 1.256 42 F HN -0.043 nan 8.300 nan 0.000 0.558 43 E N 1.299 121.591 120.200 0.153 0.000 2.288 43 E HA 0.299 4.646 4.350 -0.005 0.000 0.268 43 E C -2.663 173.985 176.600 0.080 0.000 0.885 43 E CA -2.273 54.175 56.400 0.081 0.000 0.767 43 E CB 1.690 31.400 29.700 0.017 0.000 1.220 43 E HN 0.102 nan 8.360 nan 0.000 0.427 44 P HA 0.004 nan 4.420 nan 0.000 0.267 44 P C 0.204 177.503 177.300 -0.002 0.000 1.209 44 P CA 0.049 63.173 63.100 0.039 0.000 0.763 44 P CB 0.801 32.475 31.700 -0.043 0.000 0.816 45 L N 3.555 124.780 121.223 0.004 0.000 2.515 45 L HA 0.585 4.922 4.340 -0.005 0.000 0.202 45 L C 0.410 177.287 176.870 0.011 0.000 1.056 45 L CA 0.944 55.773 54.840 -0.019 0.000 0.847 45 L CB -0.066 41.950 42.059 -0.071 0.000 1.131 45 L HN 0.468 nan 8.230 nan 0.000 0.484 46 A N -1.963 120.878 122.820 0.034 0.000 2.599 46 A HA 0.604 4.921 4.320 -0.005 0.000 0.290 46 A C -2.122 175.637 177.584 0.291 0.000 1.101 46 A CA -0.271 51.859 52.037 0.156 0.000 0.674 46 A CB 0.690 19.791 19.000 0.168 0.000 1.277 46 A HN 0.160 nan 8.150 nan 0.000 0.419 47 Y N 0.157 120.579 120.300 0.202 0.000 2.544 47 Y HA 0.699 5.241 4.550 -0.012 0.000 0.342 47 Y C -0.982 174.967 175.900 0.083 0.000 1.062 47 Y CA -0.557 57.612 58.100 0.116 0.000 1.023 47 Y CB 1.813 40.304 38.460 0.052 0.000 1.308 47 Y HN 0.815 nan 8.280 nan 0.000 0.457 48 K N 3.848 123.784 120.400 -0.774 0.000 2.535 48 K HA 0.739 5.056 4.320 -0.005 0.000 0.250 48 K C -1.112 174.838 176.600 -1.083 0.000 0.948 48 K CA -0.279 55.521 56.287 -0.812 0.000 0.796 48 K CB 1.700 33.747 32.500 -0.756 0.000 1.216 48 K HN 1.050 nan 8.250 nan 0.000 0.432 49 G N 1.881 110.199 108.800 -0.804 0.000 2.435 49 G HA2 0.121 4.078 3.960 -0.005 0.000 0.296 49 G HA3 0.121 4.078 3.960 -0.005 0.000 0.296 49 G C 0.184 175.002 174.900 -0.137 0.000 1.240 49 G CA -0.795 44.023 45.100 -0.471 0.000 0.872 49 G HN 0.498 nan 8.290 nan 0.000 0.480 50 L N 0.094 121.316 121.223 -0.002 0.000 2.013 50 L HA -0.127 4.210 4.340 -0.005 0.000 0.212 50 L C 2.802 179.707 176.870 0.057 0.000 1.073 50 L CA 2.033 56.889 54.840 0.026 0.000 0.753 50 L CB -0.335 41.752 42.059 0.047 0.000 0.890 50 L HN 0.624 nan 8.230 nan 0.000 0.432 51 E N -0.687 119.596 120.200 0.138 0.000 2.204 51 E HA -0.169 4.178 4.350 -0.005 0.000 0.195 51 E C 1.863 178.529 176.600 0.110 0.000 0.990 51 E CA 1.626 58.110 56.400 0.139 0.000 0.821 51 E CB -0.197 29.621 29.700 0.197 0.000 0.750 51 E HN 0.555 nan 8.360 nan 0.000 0.477 52 T N -4.058 110.545 114.554 0.081 0.000 3.069 52 T HA 0.393 4.740 4.350 -0.005 0.000 0.252 52 T C 1.420 176.115 174.700 -0.009 0.000 1.053 52 T CA 0.166 62.289 62.100 0.039 0.000 0.964 52 T CB 0.676 69.551 68.868 0.012 0.000 1.005 52 T HN 0.235 nan 8.240 nan 0.000 0.532 53 G N 0.831 109.620 108.800 -0.018 0.000 2.159 53 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.227 53 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.227 53 G C 0.130 174.994 174.900 -0.061 0.000 0.986 53 G CA 0.025 45.109 45.100 -0.027 0.000 0.651 53 G HN 0.852 nan 8.290 nan 0.000 0.523 54 S N -0.207 115.432 115.700 -0.102 0.000 2.416 54 S HA 0.602 5.069 4.470 -0.005 0.000 0.287 54 S C 1.430 175.964 174.600 -0.109 0.000 1.139 54 S CA -0.194 57.926 58.200 -0.133 0.000 1.058 54 S CB 0.670 63.739 63.200 -0.218 0.000 0.967 54 S HN 0.426 nan 8.310 nan 0.000 0.495 55 R N 2.855 123.304 120.500 -0.085 0.000 2.282 55 R HA 0.196 4.533 4.340 -0.005 0.000 0.195 55 R C 1.323 177.581 176.300 -0.071 0.000 0.909 55 R CA 0.410 56.472 56.100 -0.065 0.000 1.039 55 R CB 0.234 30.507 30.300 -0.045 0.000 1.015 55 R HN 0.511 nan 8.270 nan 0.000 0.513 56 E N -0.516 119.632 120.200 -0.088 0.000 2.201 56 E HA 0.082 4.429 4.350 -0.005 0.000 0.193 56 E C -0.360 176.164 176.600 -0.127 0.000 0.957 56 E CA 0.519 56.861 56.400 -0.096 0.000 0.858 56 E CB 0.877 30.521 29.700 -0.094 0.000 0.816 56 E HN -0.120 nan 8.360 nan 0.000 0.475 57 V N 1.029 120.857 119.914 -0.142 0.000 2.588 57 V HA 0.360 4.477 4.120 -0.005 0.000 0.304 57 V C -0.804 175.184 176.094 -0.177 0.000 1.042 57 V CA -0.980 61.220 62.300 -0.168 0.000 0.877 57 V CB 2.020 33.743 31.823 -0.167 0.000 0.996 57 V HN -0.094 nan 8.190 nan 0.000 0.425 58 V N 4.281 124.101 119.914 -0.157 0.000 2.472 58 V HA 0.746 4.863 4.120 -0.005 0.000 0.290 58 V C -0.082 175.926 176.094 -0.143 0.000 1.037 58 V CA 0.253 62.438 62.300 -0.192 0.000 0.908 58 V CB 2.156 33.928 31.823 -0.084 0.000 0.985 58 V HN 0.968 nan 8.190 nan 0.000 0.454 59 S N 5.796 121.347 115.700 -0.249 0.000 2.647 59 S HA 0.571 5.038 4.470 -0.005 0.000 0.300 59 S C -1.035 173.526 174.600 -0.066 0.000 1.129 59 S CA -0.541 57.640 58.200 -0.032 0.000 1.029 59 S CB 0.734 64.021 63.200 0.145 0.000 1.007 59 S HN 0.853 nan 8.310 nan 0.000 0.484 60 H N 1.854 121.044 119.070 0.199 0.000 2.556 60 H HA 0.377 4.931 4.556 -0.003 0.000 0.310 60 H C -0.656 174.756 175.328 0.140 0.000 1.057 60 H CA -0.307 55.894 56.048 0.255 0.000 1.264 60 H CB 1.221 31.133 29.762 0.250 0.000 1.404 60 H HN 0.268 nan 8.280 nan 0.000 0.462 61 V N 6.491 126.501 119.914 0.160 0.000 2.394 61 V HA 0.301 4.417 4.120 -0.005 0.000 0.282 61 V C 0.630 176.694 176.094 -0.050 0.000 1.031 61 V CA -0.555 61.685 62.300 -0.100 0.000 0.881 61 V CB 0.989 32.504 31.823 -0.513 0.000 0.982 61 V HN 0.573 nan 8.190 nan 0.000 0.451 62 I N 1.859 122.402 120.570 -0.046 0.000 2.892 62 I HA 0.837 5.004 4.170 -0.005 0.000 0.306 62 I C -0.756 175.410 176.117 0.082 0.000 1.078 62 I CA -0.974 60.344 61.300 0.030 0.000 1.032 62 I CB 2.360 40.391 38.000 0.051 0.000 1.229 62 I HN 0.556 nan 8.210 nan 0.000 0.435 63 K N 2.628 123.138 120.400 0.183 0.000 2.523 63 K HA 0.459 4.776 4.320 -0.005 0.000 0.257 63 K C -1.891 174.706 176.600 -0.005 0.000 0.932 63 K CA -0.566 55.798 56.287 0.129 0.000 0.812 63 K CB 2.667 35.178 32.500 0.018 0.000 1.326 63 K HN 0.862 nan 8.250 nan 0.000 0.433 64 Q N 2.605 122.257 119.800 -0.247 0.000 2.268 64 Q HA 0.408 4.744 4.340 -0.005 0.000 0.266 64 Q C 0.114 175.936 176.000 -0.297 0.000 1.006 64 Q CA 0.179 55.727 55.803 -0.426 0.000 0.824 64 Q CB 1.693 29.865 28.738 -0.943 0.000 1.306 64 Q HN 0.889 nan 8.270 nan 0.000 0.424 65 G N 3.688 112.374 108.800 -0.190 0.000 2.660 65 G HA2 -0.396 3.561 3.960 -0.005 0.000 0.321 65 G HA3 -0.396 3.561 3.960 -0.005 0.000 0.321 65 G C 0.277 175.117 174.900 -0.100 0.000 1.246 65 G CA 0.724 45.745 45.100 -0.131 0.000 1.000 65 G HN 0.673 nan 8.290 nan 0.000 0.550 66 K N 0.198 120.546 120.400 -0.087 0.000 2.374 66 K HA 0.345 4.662 4.320 -0.005 0.000 0.196 66 K C 0.725 177.310 176.600 -0.026 0.000 1.023 66 K CA -0.125 56.128 56.287 -0.058 0.000 1.103 66 K CB 0.339 32.797 32.500 -0.070 0.000 0.848 66 K HN 0.444 nan 8.250 nan 0.000 0.528 67 I N 2.017 122.552 120.570 -0.059 0.000 2.452 67 I HA 0.043 4.210 4.170 -0.005 0.000 0.287 67 I C -0.298 175.853 176.117 0.057 0.000 1.079 67 I CA -0.444 60.848 61.300 -0.012 0.000 1.387 67 I CB 0.959 38.880 38.000 -0.132 0.000 1.404 67 I HN -0.284 nan 8.210 nan 0.000 0.522 68 V N 7.753 127.749 119.914 0.138 0.000 2.407 68 V HA 0.408 4.525 4.120 -0.005 0.000 0.291 68 V C -0.251 176.036 176.094 0.322 0.000 1.018 68 V CA -0.445 61.944 62.300 0.148 0.000 0.842 68 V CB 1.177 33.072 31.823 0.120 0.000 0.996 68 V HN 0.457 nan 8.190 nan 0.000 0.426 69 F N 3.456 123.398 119.950 -0.014 0.000 2.436 69 F HA 0.621 5.144 4.527 -0.006 0.000 0.340 69 F C -0.019 175.732 175.800 -0.082 0.000 1.113 69 F CA -1.218 56.732 58.000 -0.083 0.000 1.022 69 F CB 2.263 40.973 39.000 -0.482 0.000 1.128 69 F HN 0.179 nan 8.300 nan 0.000 0.466 70 V N 5.360 125.417 119.914 0.239 0.000 2.384 70 V HA 0.345 4.462 4.120 -0.005 0.000 0.287 70 V C -0.290 175.946 176.094 0.235 0.000 1.020 70 V CA -0.620 61.785 62.300 0.175 0.000 0.850 70 V CB 1.666 33.607 31.823 0.197 0.000 0.987 70 V HN 0.545 nan 8.190 nan 0.000 0.436 71 L N 4.979 126.321 121.223 0.199 0.000 2.287 71 L HA 0.601 4.938 4.340 -0.005 0.000 0.287 71 L C -0.536 176.474 176.870 0.234 0.000 1.022 71 L CA -0.025 54.937 54.840 0.205 0.000 0.814 71 L CB 1.452 43.587 42.059 0.127 0.000 1.217 71 L HN 0.610 nan 8.230 nan 0.000 0.420 72 C N 1.441 120.877 119.300 0.227 0.000 2.507 72 C HA 0.813 5.270 4.460 -0.005 0.000 0.319 72 C C 0.119 175.103 174.990 -0.010 0.000 1.208 72 C CA -0.577 58.510 59.018 0.114 0.000 1.619 72 C CB 1.790 29.607 27.740 0.128 0.000 2.230 72 C HN 0.822 nan 8.230 nan 0.000 0.492 73 S N 0.686 116.338 115.700 -0.079 0.000 2.569 73 S HA 0.792 5.259 4.470 -0.005 0.000 0.280 73 S C -0.331 174.149 174.600 -0.201 0.000 1.111 73 S CA -0.449 57.671 58.200 -0.133 0.000 0.887 73 S CB 1.689 64.864 63.200 -0.043 0.000 1.095 73 S HN 1.076 nan 8.310 nan 0.000 0.476 74 A N 1.341 124.021 122.820 -0.234 0.000 2.445 74 A HA 0.477 4.794 4.320 -0.005 0.000 0.242 74 A C 0.727 178.228 177.584 -0.138 0.000 1.075 74 A CA -0.155 51.757 52.037 -0.208 0.000 0.777 74 A CB -0.152 18.725 19.000 -0.205 0.000 1.013 74 A HN 0.894 nan 8.150 nan 0.000 0.493 75 L N 0.934 122.086 121.223 -0.118 0.000 2.354 75 L HA 0.082 4.419 4.340 -0.005 0.000 0.212 75 L C 0.313 177.134 176.870 -0.081 0.000 1.091 75 L CA 0.267 55.056 54.840 -0.084 0.000 0.828 75 L CB -0.135 41.882 42.059 -0.070 0.000 0.973 75 L HN 0.637 nan 8.230 nan 0.000 0.461 76 N N -0.256 118.391 118.700 -0.088 0.000 2.384 76 N HA 0.365 5.102 4.740 -0.005 0.000 0.301 76 N C -2.397 173.040 175.510 -0.122 0.000 1.133 76 N CA -1.426 51.578 53.050 -0.078 0.000 0.853 76 N CB 0.623 39.086 38.487 -0.040 0.000 1.241 76 N HN -0.222 nan 8.380 nan 0.000 0.502 77 P HA -0.031 nan 4.420 nan 0.000 0.266 77 P C -0.417 176.755 177.300 -0.213 0.000 1.193 77 P CA 0.220 63.102 63.100 -0.363 0.000 0.770 77 P CB 0.101 31.581 31.700 -0.367 0.000 0.836 78 W N -1.150 120.132 121.300 -0.030 0.000 5.121 78 W HA -0.217 4.440 4.660 -0.005 0.000 0.372 78 W C 0.460 176.958 176.519 -0.035 0.000 1.394 78 W CA -0.134 57.194 57.345 -0.027 0.000 0.885 78 W CB -2.352 27.095 29.460 -0.022 0.000 2.520 78 W HN 0.381 nan 8.180 nan 0.000 1.455 79 N N 1.838 120.572 118.700 0.055 0.000 2.434 79 N HA -0.008 4.728 4.740 -0.005 0.000 0.268 79 N C 1.423 176.963 175.510 0.049 0.000 1.256 79 N CA 1.090 54.147 53.050 0.012 0.000 0.914 79 N CB 0.982 39.417 38.487 -0.087 0.000 1.088 79 N HN 0.268 nan 8.380 nan 0.000 0.478 80 K N 4.223 124.662 120.400 0.065 0.000 1.973 80 K HA -0.137 4.180 4.320 -0.005 0.000 0.212 80 K C 1.629 178.278 176.600 0.081 0.000 1.047 80 K CA 1.643 57.978 56.287 0.081 0.000 0.937 80 K CB -0.311 32.228 32.500 0.065 0.000 0.721 80 K HN 0.676 nan 8.250 nan 0.000 0.440 81 E N -0.356 119.886 120.200 0.069 0.000 2.031 81 E HA -0.170 4.177 4.350 -0.005 0.000 0.193 81 E C 2.019 178.720 176.600 0.167 0.000 0.994 81 E CA 1.623 58.108 56.400 0.141 0.000 0.800 81 E CB -0.061 29.740 29.700 0.168 0.000 0.752 81 E HN 0.365 nan 8.360 nan 0.000 0.447 82 M N -0.258 119.294 119.600 -0.080 0.000 2.200 82 M HA -0.016 4.461 4.480 -0.005 0.000 0.265 82 M C 2.397 178.698 176.300 0.001 0.000 1.066 82 M CA 1.265 56.415 55.300 -0.251 0.000 1.127 82 M CB -0.288 31.918 32.600 -0.656 0.000 1.379 82 M HN 0.203 nan 8.290 nan 0.000 0.420 83 G N 0.836 109.639 108.800 0.004 0.000 2.459 83 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.217 83 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.217 83 G C 1.013 175.977 174.900 0.106 0.000 1.183 83 G CA 1.229 46.354 45.100 0.042 0.000 0.776 83 G HN 0.330 nan 8.290 nan 0.000 0.552 84 D N -0.374 120.107 120.400 0.134 0.000 2.104 84 D HA -0.117 4.520 4.640 -0.005 0.000 0.194 84 D C 2.107 178.511 176.300 0.174 0.000 0.994 84 D CA 0.946 55.025 54.000 0.131 0.000 0.830 84 D CB -0.601 40.273 40.800 0.124 0.000 0.959 84 D HN 0.327 nan 8.370 nan 0.000 0.452 85 H N 0.318 119.518 119.070 0.216 0.000 2.319 85 H HA -0.132 4.422 4.556 -0.004 0.000 0.297 85 H C 2.226 177.752 175.328 0.331 0.000 1.097 85 H CA 1.094 57.361 56.048 0.365 0.000 1.285 85 H CB -0.332 29.755 29.762 0.542 0.000 1.368 85 H HN 0.089 nan 8.280 nan 0.000 0.495 86 L N 0.515 121.969 121.223 0.384 0.000 2.056 86 L HA -0.125 4.212 4.340 -0.005 0.000 0.207 86 L C 2.664 179.613 176.870 0.131 0.000 1.078 86 L CA 1.119 56.110 54.840 0.252 0.000 0.749 86 L CB -0.716 41.433 42.059 0.151 0.000 0.901 86 L HN 0.061 nan 8.230 nan 0.000 0.433 87 V N -0.254 119.710 119.914 0.082 0.000 2.427 87 V HA -0.279 3.838 4.120 -0.005 0.000 0.248 87 V C 2.596 178.676 176.094 -0.023 0.000 1.051 87 V CA 2.037 64.354 62.300 0.029 0.000 1.048 87 V CB -0.728 31.111 31.823 0.027 0.000 0.666 87 V HN 0.508 nan 8.190 nan 0.000 0.456 88 K N -0.517 119.836 120.400 -0.078 0.000 2.031 88 K HA -0.164 4.153 4.320 -0.005 0.000 0.205 88 K C 2.054 178.454 176.600 -0.332 0.000 1.049 88 K CA 1.860 57.994 56.287 -0.256 0.000 0.939 88 K CB -0.087 32.161 32.500 -0.419 0.000 0.717 88 K HN 0.606 nan 8.250 nan 0.000 0.438 89 H N -1.285 117.725 119.070 -0.100 0.000 2.604 89 H HA 0.249 4.802 4.556 -0.005 0.000 0.273 89 H C 0.762 176.085 175.328 -0.008 0.000 0.971 89 H CA 0.357 56.349 56.048 -0.093 0.000 1.249 89 H CB 0.988 30.664 29.762 -0.143 0.000 1.449 89 H HN 0.505 nan 8.280 nan 0.000 0.512 90 G N 0.738 109.629 108.800 0.152 0.000 2.693 90 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.226 90 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.226 90 G C -1.127 173.888 174.900 0.192 0.000 1.354 90 G CA -0.379 44.800 45.100 0.133 0.000 0.873 90 G HN 0.283 nan 8.290 nan 0.000 0.562 91 D N 1.335 121.824 120.400 0.149 0.000 2.450 91 D HA 0.516 5.153 4.640 -0.005 0.000 0.247 91 D C 0.841 177.272 176.300 0.218 0.000 1.162 91 D CA 1.960 56.071 54.000 0.184 0.000 0.879 91 D CB 0.913 41.788 40.800 0.126 0.000 1.163 91 D HN 1.250 nan 8.370 nan 0.000 0.472 92 G N 0.005 108.958 108.800 0.256 0.000 2.488 92 G HA2 0.369 4.326 3.960 -0.005 0.000 0.301 92 G HA3 0.369 4.326 3.960 -0.005 0.000 0.301 92 G C -1.267 173.646 174.900 0.021 0.000 1.339 92 G CA -0.744 44.464 45.100 0.179 0.000 0.803 92 G HN 0.316 nan 8.290 nan 0.000 0.482 93 V N 0.914 120.692 119.914 -0.226 0.000 2.555 93 V HA 0.300 4.417 4.120 -0.005 0.000 0.286 93 V C 1.292 177.123 176.094 -0.438 0.000 1.044 93 V CA 0.535 62.516 62.300 -0.530 0.000 1.026 93 V CB 1.250 32.711 31.823 -0.604 0.000 0.981 93 V HN 0.922 nan 8.190 nan 0.000 0.480 94 K N 3.352 123.396 120.400 -0.594 0.000 2.240 94 K HA 0.168 4.485 4.320 -0.005 0.000 0.202 94 K C 0.470 176.666 176.600 -0.673 0.000 1.053 94 K CA 0.730 56.520 56.287 -0.829 0.000 0.973 94 K CB 0.338 31.890 32.500 -1.581 0.000 0.924 94 K HN 0.744 nan 8.250 nan 0.000 0.477 95 D N -0.154 119.914 120.400 -0.554 0.000 2.819 95 D HA 0.285 4.922 4.640 -0.005 0.000 0.232 95 D C -1.125 174.985 176.300 -0.317 0.000 1.160 95 D CA -0.508 53.239 54.000 -0.421 0.000 0.858 95 D CB 1.602 42.217 40.800 -0.307 0.000 1.610 95 D HN 0.106 nan 8.370 nan 0.000 0.481 96 I N 2.470 122.874 120.570 -0.276 0.000 2.405 96 I HA 0.351 4.518 4.170 -0.005 0.000 0.280 96 I C 0.384 176.428 176.117 -0.122 0.000 1.027 96 I CA -0.639 60.589 61.300 -0.121 0.000 1.161 96 I CB 1.563 39.552 38.000 -0.019 0.000 1.300 96 I HN 0.329 nan 8.210 nan 0.000 0.463 97 A N 7.097 129.931 122.820 0.023 0.000 2.401 97 A HA 0.611 4.927 4.320 -0.005 0.000 0.259 97 A C -0.702 176.968 177.584 0.144 0.000 1.103 97 A CA 0.112 52.197 52.037 0.081 0.000 0.789 97 A CB 0.066 19.236 19.000 0.283 0.000 1.035 97 A HN 0.621 nan 8.150 nan 0.000 0.491 98 F N 0.934 121.047 119.950 0.271 0.000 2.444 98 F HA 0.302 4.825 4.527 -0.006 0.000 0.342 98 F C 0.715 176.623 175.800 0.180 0.000 1.121 98 F CA -0.576 57.564 58.000 0.233 0.000 0.997 98 F CB 1.524 40.668 39.000 0.241 0.000 1.130 98 F HN 0.722 nan 8.300 nan 0.000 0.454 99 E N 3.867 124.300 120.200 0.390 0.000 2.290 99 E HA 0.397 4.744 4.350 -0.005 0.000 0.277 99 E C -0.990 175.644 176.600 0.057 0.000 1.035 99 E CA -0.513 55.999 56.400 0.187 0.000 0.873 99 E CB 1.060 30.913 29.700 0.256 0.000 1.029 99 E HN 0.508 nan 8.360 nan 0.000 0.419 100 V N 0.785 120.679 119.914 -0.032 0.000 3.126 100 V HA 0.578 4.695 4.120 -0.005 0.000 0.314 100 V C -0.617 175.377 176.094 -0.166 0.000 1.138 100 V CA -0.991 61.225 62.300 -0.140 0.000 1.034 100 V CB 1.871 33.582 31.823 -0.187 0.000 1.075 100 V HN 0.684 nan 8.190 nan 0.000 0.442 101 E N 0.689 120.765 120.200 -0.206 0.000 2.183 101 E HA 0.411 4.758 4.350 -0.005 0.000 0.271 101 E C -1.160 175.340 176.600 -0.168 0.000 0.919 101 E CA -0.468 55.835 56.400 -0.161 0.000 0.781 101 E CB 1.278 30.897 29.700 -0.134 0.000 1.140 101 E HN 0.915 nan 8.360 nan 0.000 0.402 102 D N 1.797 122.122 120.400 -0.124 0.000 2.872 102 D HA -0.182 4.455 4.640 -0.005 0.000 0.248 102 D C 0.582 176.825 176.300 -0.095 0.000 1.104 102 D CA 0.195 54.140 54.000 -0.092 0.000 0.784 102 D CB -1.236 39.521 40.800 -0.072 0.000 1.036 102 D HN 0.635 nan 8.370 nan 0.000 0.426 103 C N 1.290 120.525 119.300 -0.108 0.000 2.393 103 C HA -0.177 4.280 4.460 -0.005 0.000 0.276 103 C C 2.447 177.402 174.990 -0.057 0.000 1.215 103 C CA 1.531 60.490 59.018 -0.098 0.000 1.743 103 C CB -0.593 27.072 27.740 -0.125 0.000 2.044 103 C HN 0.615 nan 8.230 nan 0.000 0.464 104 E N -0.592 119.584 120.200 -0.040 0.000 2.097 104 E HA -0.246 4.101 4.350 -0.005 0.000 0.196 104 E C 1.843 178.435 176.600 -0.013 0.000 1.000 104 E CA 2.025 58.416 56.400 -0.016 0.000 0.804 104 E CB -0.686 29.013 29.700 -0.002 0.000 0.740 104 E HN 0.886 nan 8.360 nan 0.000 0.454 105 H N 0.209 119.247 119.070 -0.053 0.000 2.363 105 H HA 0.034 4.586 4.556 -0.006 0.000 0.301 105 H C 2.176 177.476 175.328 -0.046 0.000 1.074 105 H CA 1.378 57.397 56.048 -0.048 0.000 1.354 105 H CB -0.149 29.578 29.762 -0.057 0.000 1.397 105 H HN 0.047 nan 8.280 nan 0.000 0.516 106 I N -0.455 120.067 120.570 -0.081 0.000 2.118 106 I HA -0.316 3.851 4.170 -0.005 0.000 0.241 106 I C 2.219 178.276 176.117 -0.100 0.000 1.070 106 I CA 1.369 62.616 61.300 -0.088 0.000 1.327 106 I CB -0.379 37.566 38.000 -0.092 0.000 1.034 106 I HN 0.170 nan 8.210 nan 0.000 0.405 107 V N 0.389 120.259 119.914 -0.072 0.000 2.295 107 V HA -0.346 3.771 4.120 -0.005 0.000 0.246 107 V C 2.485 178.513 176.094 -0.110 0.000 1.049 107 V CA 2.163 64.433 62.300 -0.050 0.000 1.024 107 V CB -0.870 30.950 31.823 -0.005 0.000 0.648 107 V HN 0.529 nan 8.190 nan 0.000 0.447 108 Q N 0.338 120.033 119.800 -0.176 0.000 2.029 108 Q HA -0.366 3.971 4.340 -0.005 0.000 0.209 108 Q C 2.359 178.208 176.000 -0.251 0.000 0.999 108 Q CA 2.651 58.327 55.803 -0.212 0.000 0.857 108 Q CB -0.206 28.373 28.738 -0.265 0.000 0.926 108 Q HN 0.484 nan 8.270 nan 0.000 0.415 109 K N 0.235 120.389 120.400 -0.410 0.000 2.044 109 K HA -0.171 4.146 4.320 -0.005 0.000 0.210 109 K C 1.763 178.264 176.600 -0.166 0.000 1.049 109 K CA 1.879 58.002 56.287 -0.273 0.000 0.927 109 K CB -0.741 31.609 32.500 -0.250 0.000 0.713 109 K HN 0.364 nan 8.250 nan 0.000 0.443 110 A N 0.405 123.130 122.820 -0.158 0.000 1.898 110 A HA -0.139 4.178 4.320 -0.005 0.000 0.216 110 A C 2.230 179.734 177.584 -0.133 0.000 1.181 110 A CA 1.775 53.709 52.037 -0.172 0.000 0.620 110 A CB -0.608 18.294 19.000 -0.163 0.000 0.819 110 A HN 0.415 nan 8.150 nan 0.000 0.442 111 R N 0.112 120.555 120.500 -0.094 0.000 2.094 111 R HA -0.209 4.128 4.340 -0.005 0.000 0.239 111 R C 1.967 178.229 176.300 -0.064 0.000 1.137 111 R CA 2.181 58.245 56.100 -0.061 0.000 0.943 111 R CB -0.355 29.919 30.300 -0.043 0.000 0.850 111 R HN 0.662 nan 8.270 nan 0.000 0.433 112 E N -0.494 119.661 120.200 -0.074 0.000 2.204 112 E HA -0.124 4.223 4.350 -0.005 0.000 0.194 112 E C 1.796 178.359 176.600 -0.062 0.000 0.989 112 E CA 0.788 57.153 56.400 -0.058 0.000 0.824 112 E CB 0.099 29.767 29.700 -0.053 0.000 0.756 112 E HN 0.321 nan 8.360 nan 0.000 0.477 113 R N -0.553 119.894 120.500 -0.088 0.000 2.317 113 R HA 0.103 4.440 4.340 -0.005 0.000 0.208 113 R C 0.866 177.105 176.300 -0.103 0.000 0.914 113 R CA 0.679 56.723 56.100 -0.093 0.000 1.060 113 R CB 0.934 31.168 30.300 -0.111 0.000 1.015 113 R HN 0.266 nan 8.270 nan 0.000 0.498 114 G N 0.207 108.951 108.800 -0.094 0.000 2.205 114 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.180 114 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.180 114 G C 0.232 175.095 174.900 -0.061 0.000 1.004 114 G CA -0.182 44.880 45.100 -0.064 0.000 0.670 114 G HN 0.449 nan 8.290 nan 0.000 0.496 115 A N 0.298 123.050 122.820 -0.114 0.000 2.466 115 A HA 0.548 4.865 4.320 -0.005 0.000 0.238 115 A C 0.641 178.247 177.584 0.038 0.000 1.074 115 A CA 0.785 52.778 52.037 -0.072 0.000 0.774 115 A CB 0.364 19.246 19.000 -0.197 0.000 1.015 115 A HN 0.496 nan 8.150 nan 0.000 0.498 116 K N 2.124 122.601 120.400 0.128 0.000 2.262 116 K HA 0.310 4.627 4.320 -0.005 0.000 0.282 116 K C -0.781 175.882 176.600 0.105 0.000 1.066 116 K CA -0.497 55.849 56.287 0.097 0.000 0.901 116 K CB 0.243 32.795 32.500 0.088 0.000 1.089 116 K HN 0.545 nan 8.250 nan 0.000 0.476 117 I N 6.564 127.179 120.570 0.076 0.000 2.294 117 I HA -0.026 4.141 4.170 -0.005 0.000 0.295 117 I C 1.426 177.588 176.117 0.075 0.000 1.098 117 I CA 0.018 61.369 61.300 0.085 0.000 1.277 117 I CB 0.631 38.674 38.000 0.072 0.000 1.434 117 I HN 0.505 nan 8.210 nan 0.000 0.498 118 V N 6.321 126.282 119.914 0.078 0.000 2.358 118 V HA -0.084 4.033 4.120 -0.005 0.000 0.246 118 V C 1.253 177.382 176.094 0.057 0.000 1.047 118 V CA 1.416 63.748 62.300 0.052 0.000 1.035 118 V CB -0.404 31.437 31.823 0.031 0.000 0.658 118 V HN 0.699 nan 8.190 nan 0.000 0.452 119 R N 0.562 121.132 120.500 0.117 0.000 2.500 119 R HA 0.239 4.576 4.340 -0.005 0.000 0.299 119 R C -0.646 175.814 176.300 0.267 0.000 1.038 119 R CA -0.499 55.683 56.100 0.136 0.000 0.903 119 R CB 1.111 31.463 30.300 0.086 0.000 1.177 119 R HN 0.251 nan 8.270 nan 0.000 0.455 120 E N 3.926 124.240 120.200 0.190 0.000 2.508 120 E HA -0.006 4.341 4.350 -0.005 0.000 0.266 120 E C -2.195 174.624 176.600 0.364 0.000 1.010 120 E CA -1.384 55.140 56.400 0.206 0.000 0.955 120 E CB 0.047 29.826 29.700 0.131 0.000 0.946 120 E HN 0.402 nan 8.360 nan 0.000 0.454 121 P HA -0.098 nan 4.420 nan 0.000 0.263 121 P C -0.655 176.861 177.300 0.359 0.000 1.168 121 P CA 0.787 64.019 63.100 0.219 0.000 0.759 121 P CB 0.063 31.816 31.700 0.089 0.000 0.782 122 W N 1.739 123.088 121.300 0.082 0.000 3.074 122 W HA 0.632 5.286 4.660 -0.009 0.000 0.332 122 W C -2.427 174.154 176.519 0.103 0.000 1.253 122 W CA -1.008 56.388 57.345 0.086 0.000 1.180 122 W CB 0.649 30.165 29.460 0.094 0.000 1.445 122 W HN 0.067 nan 8.180 nan 0.000 0.573 123 V N 2.530 122.527 119.914 0.139 0.000 2.495 123 V HA 0.395 4.511 4.120 -0.005 0.000 0.298 123 V C -0.403 175.799 176.094 0.180 0.000 1.031 123 V CA -0.762 61.541 62.300 0.004 0.000 0.871 123 V CB 1.462 33.297 31.823 0.020 0.000 0.988 123 V HN 0.630 nan 8.190 nan 0.000 0.432 124 E N 3.024 123.304 120.200 0.133 0.000 2.207 124 E HA 0.602 4.949 4.350 -0.005 0.000 0.270 124 E C -0.895 175.781 176.600 0.126 0.000 0.927 124 E CA -0.601 55.935 56.400 0.226 0.000 0.799 124 E CB 2.713 32.637 29.700 0.374 0.000 1.172 124 E HN 0.683 nan 8.360 nan 0.000 0.404 125 E N 1.863 122.153 120.200 0.149 0.000 2.275 125 E HA 0.200 4.547 4.350 -0.005 0.000 0.270 125 E C -1.545 175.161 176.600 0.176 0.000 0.882 125 E CA -0.538 55.950 56.400 0.147 0.000 0.758 125 E CB 1.569 31.335 29.700 0.109 0.000 1.195 125 E HN 0.308 nan 8.360 nan 0.000 0.419 126 D N 1.396 121.945 120.400 0.247 0.000 2.525 126 D HA 0.168 4.805 4.640 -0.005 0.000 0.249 126 D C 0.494 176.889 176.300 0.158 0.000 1.072 126 D CA -0.335 53.832 54.000 0.279 0.000 1.067 126 D CB 1.427 42.560 40.800 0.555 0.000 1.282 126 D HN 0.503 nan 8.370 nan 0.000 0.587 127 K N -0.128 120.270 120.400 -0.003 0.000 2.504 127 K HA 0.031 4.348 4.320 -0.005 0.000 0.195 127 K C 1.087 177.503 176.600 -0.306 0.000 1.036 127 K CA 1.064 57.221 56.287 -0.217 0.000 0.984 127 K CB -0.133 32.133 32.500 -0.391 0.000 0.788 127 K HN 0.216 nan 8.250 nan 0.000 0.488 128 F N 1.102 121.088 119.950 0.060 0.000 2.727 128 F HA 0.292 4.842 4.527 0.039 0.000 0.302 128 F C 1.152 176.892 175.800 -0.100 0.000 1.097 128 F CA 0.232 58.169 58.000 -0.105 0.000 1.330 128 F CB 1.193 40.001 39.000 -0.320 0.000 1.084 128 F HN 0.331 nan 8.300 nan 0.000 0.578 129 G N 0.579 109.540 108.800 0.268 0.000 2.302 129 G HA2 0.092 4.049 3.960 -0.005 0.000 0.276 129 G HA3 0.092 4.049 3.960 -0.005 0.000 0.276 129 G C -1.802 173.303 174.900 0.342 0.000 1.316 129 G CA -1.086 44.189 45.100 0.292 0.000 0.988 129 G HN 0.053 nan 8.290 nan 0.000 0.479 130 K N -0.808 119.735 120.400 0.239 0.000 2.422 130 K HA 0.760 5.077 4.320 -0.005 0.000 0.251 130 K C -1.366 175.201 176.600 -0.055 0.000 0.933 130 K CA -0.786 55.550 56.287 0.081 0.000 0.798 130 K CB 2.415 34.937 32.500 0.036 0.000 1.238 130 K HN 0.683 nan 8.250 nan 0.000 0.428 131 V N 3.227 123.007 119.914 -0.222 0.000 2.638 131 V HA 0.388 4.505 4.120 -0.005 0.000 0.306 131 V C -0.801 174.882 176.094 -0.686 0.000 1.052 131 V CA -0.944 61.044 62.300 -0.520 0.000 0.885 131 V CB 1.796 33.140 31.823 -0.798 0.000 0.999 131 V HN 0.770 nan 8.190 nan 0.000 0.424 132 K N 3.052 123.030 120.400 -0.704 0.000 2.159 132 K HA 0.729 5.046 4.320 -0.005 0.000 0.266 132 K C -1.602 174.416 176.600 -0.970 0.000 0.975 132 K CA -0.345 55.537 56.287 -0.674 0.000 0.865 132 K CB 1.097 33.381 32.500 -0.360 0.000 1.087 132 K HN 0.509 nan 8.250 nan 0.000 0.446 133 F N 1.274 120.750 119.950 -0.790 0.000 2.579 133 F HA 0.716 5.237 4.527 -0.010 0.000 0.324 133 F C -0.025 175.326 175.800 -0.749 0.000 1.058 133 F CA -0.828 56.612 58.000 -0.934 0.000 0.944 133 F CB 2.343 40.378 39.000 -1.607 0.000 1.245 133 F HN 0.527 nan 8.300 nan 0.000 0.477 134 A N 0.761 123.496 122.820 -0.141 0.000 2.594 134 A HA 0.813 5.130 4.320 -0.005 0.000 0.295 134 A C -2.035 175.687 177.584 0.230 0.000 1.071 134 A CA -0.716 51.394 52.037 0.122 0.000 0.685 134 A CB 1.582 20.641 19.000 0.098 0.000 1.285 134 A HN 0.483 nan 8.150 nan 0.000 0.405 135 V N 1.856 121.955 119.914 0.308 0.000 2.487 135 V HA 0.566 4.683 4.120 -0.005 0.000 0.298 135 V C -0.824 175.369 176.094 0.165 0.000 1.028 135 V CA -0.339 62.092 62.300 0.218 0.000 0.860 135 V CB 1.078 33.024 31.823 0.204 0.000 0.991 135 V HN 0.732 nan 8.190 nan 0.000 0.427 136 L N 3.374 124.692 121.223 0.158 0.000 2.330 136 L HA 0.639 4.976 4.340 -0.005 0.000 0.271 136 L C -0.137 176.764 176.870 0.053 0.000 1.013 136 L CA -0.492 54.459 54.840 0.186 0.000 0.816 136 L CB 1.699 43.975 42.059 0.361 0.000 1.287 136 L HN 0.650 nan 8.230 nan 0.000 0.435 137 Q N 0.736 120.560 119.800 0.041 0.000 2.331 137 Q HA 0.451 4.787 4.340 -0.005 0.000 0.257 137 Q C -0.235 175.482 176.000 -0.471 0.000 0.957 137 Q CA 0.149 55.853 55.803 -0.166 0.000 0.923 137 Q CB 1.458 30.148 28.738 -0.080 0.000 1.212 137 Q HN 0.730 nan 8.270 nan 0.000 0.443 138 T N 2.412 116.463 114.554 -0.837 0.000 2.861 138 T HA 0.434 4.781 4.350 -0.005 0.000 0.265 138 T C -0.630 173.567 174.700 -0.837 0.000 1.104 138 T CA -0.265 61.013 62.100 -1.370 0.000 0.987 138 T CB -0.200 67.687 68.868 -1.635 0.000 2.051 138 T HN 0.524 nan 8.240 nan 0.000 0.570 139 Y N 0.292 120.266 120.300 -0.543 0.000 2.550 139 Y HA 0.446 4.993 4.550 -0.005 0.000 0.343 139 Y C 1.326 177.101 175.900 -0.209 0.000 1.245 139 Y CA -0.540 57.383 58.100 -0.296 0.000 1.462 139 Y CB -0.890 37.462 38.460 -0.180 0.000 1.340 139 Y HN 1.023 nan 8.280 nan 0.000 0.604 140 G N 1.793 110.644 108.800 0.085 0.000 2.651 140 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.315 140 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.315 140 G C 0.365 175.258 174.900 -0.011 0.000 1.258 140 G CA 0.831 45.974 45.100 0.073 0.000 1.002 140 G HN 0.769 nan 8.290 nan 0.000 0.551 141 D N 1.242 121.645 120.400 0.004 0.000 2.363 141 D HA 0.227 4.864 4.640 -0.005 0.000 0.214 141 D C 0.965 177.145 176.300 -0.200 0.000 1.093 141 D CA 0.759 54.739 54.000 -0.035 0.000 0.837 141 D CB 0.085 40.965 40.800 0.133 0.000 0.948 141 D HN 0.351 nan 8.370 nan 0.000 0.507 142 T N 1.183 115.550 114.554 -0.313 0.000 2.884 142 T HA 0.305 4.652 4.350 -0.005 0.000 0.298 142 T C 0.771 175.098 174.700 -0.622 0.000 0.998 142 T CA -0.097 61.691 62.100 -0.521 0.000 1.124 142 T CB 1.231 69.683 68.868 -0.693 0.000 0.931 142 T HN 0.097 nan 8.240 nan 0.000 0.531 143 T N 0.184 114.381 114.554 -0.596 0.000 2.942 143 T HA 0.489 4.836 4.350 -0.005 0.000 0.289 143 T C -0.847 173.476 174.700 -0.629 0.000 1.044 143 T CA -1.041 60.748 62.100 -0.519 0.000 1.023 143 T CB 1.167 69.849 68.868 -0.311 0.000 1.123 143 T HN 0.528 nan 8.240 nan 0.000 0.512 144 H N 0.680 119.607 119.070 -0.238 0.000 2.511 144 H HA 0.439 4.991 4.556 -0.006 0.000 0.328 144 H C -0.368 174.908 175.328 -0.088 0.000 1.044 144 H CA -0.437 55.474 56.048 -0.227 0.000 1.212 144 H CB 1.505 31.175 29.762 -0.154 0.000 1.428 144 H HN 0.641 nan 8.280 nan 0.000 0.483 145 T N 5.413 119.986 114.554 0.031 0.000 2.733 145 T HA 0.300 4.647 4.350 -0.005 0.000 0.294 145 T C 0.930 175.701 174.700 0.119 0.000 0.956 145 T CA -0.679 61.476 62.100 0.092 0.000 0.987 145 T CB 0.344 69.258 68.868 0.077 0.000 0.920 145 T HN 0.252 nan 8.240 nan 0.000 0.470 146 L N 3.683 124.994 121.223 0.147 0.000 2.367 146 L HA 0.475 4.812 4.340 -0.005 0.000 0.275 146 L C -0.229 176.646 176.870 0.009 0.000 1.129 146 L CA -0.729 54.188 54.840 0.127 0.000 0.839 146 L CB 0.634 42.765 42.059 0.119 0.000 1.133 146 L HN 0.302 nan 8.230 nan 0.000 0.453 147 V N 3.081 122.952 119.914 -0.072 0.000 2.407 147 V HA 0.297 4.414 4.120 -0.005 0.000 0.291 147 V C -0.226 175.684 176.094 -0.307 0.000 1.018 147 V CA -0.553 61.560 62.300 -0.312 0.000 0.842 147 V CB 1.637 33.183 31.823 -0.461 0.000 0.996 147 V HN 0.769 nan 8.190 nan 0.000 0.426 148 E N 4.537 124.485 120.200 -0.420 0.000 2.182 148 E HA 0.432 4.779 4.350 -0.005 0.000 0.258 148 E C -0.774 175.635 176.600 -0.319 0.000 0.879 148 E CA -0.706 55.518 56.400 -0.294 0.000 0.754 148 E CB 1.102 30.661 29.700 -0.234 0.000 1.162 148 E HN 0.586 nan 8.360 nan 0.000 0.419 149 K N 4.605 124.882 120.400 -0.205 0.000 2.201 149 K HA 0.366 4.683 4.320 -0.005 0.000 0.278 149 K C -0.220 176.342 176.600 -0.063 0.000 1.027 149 K CA -0.412 55.791 56.287 -0.141 0.000 0.909 149 K CB 1.238 33.717 32.500 -0.036 0.000 1.062 149 K HN 0.538 nan 8.250 nan 0.000 0.465 150 I N 3.518 124.065 120.570 -0.038 0.000 2.377 150 I HA 0.024 4.191 4.170 -0.005 0.000 0.282 150 I C 0.384 176.534 176.117 0.056 0.000 1.091 150 I CA -0.271 61.027 61.300 -0.003 0.000 1.207 150 I CB -0.001 37.986 38.000 -0.021 0.000 1.429 150 I HN 0.806 nan 8.210 nan 0.000 0.491 151 N N 4.678 123.411 118.700 0.055 0.000 2.686 151 N HA -0.296 4.440 4.740 -0.005 0.000 0.261 151 N C -0.897 174.675 175.510 0.104 0.000 1.001 151 N CA 0.241 53.329 53.050 0.063 0.000 0.764 151 N CB -0.340 38.171 38.487 0.040 0.000 0.898 151 N HN 0.523 nan 8.380 nan 0.000 0.544 152 Y N 1.399 121.710 120.300 0.019 0.000 2.404 152 Y HA 0.205 4.753 4.550 -0.004 0.000 0.344 152 Y C 1.522 177.454 175.900 0.054 0.000 0.995 152 Y CA 0.582 58.709 58.100 0.044 0.000 1.201 152 Y CB 0.748 39.214 38.460 0.011 0.000 1.151 152 Y HN 0.253 nan 8.280 nan 0.000 0.517 153 T N 1.295 115.521 114.554 -0.546 0.000 3.105 153 T HA 0.362 4.709 4.350 -0.005 0.000 0.253 153 T C 0.882 175.246 174.700 -0.560 0.000 1.047 153 T CA 0.096 61.988 62.100 -0.347 0.000 0.944 153 T CB -0.221 68.584 68.868 -0.104 0.000 1.016 153 T HN 0.697 nan 8.240 nan 0.000 0.544 154 G N 1.648 109.806 108.800 -1.068 0.000 2.535 154 G HA2 0.379 4.336 3.960 -0.005 0.000 0.282 154 G HA3 0.379 4.336 3.960 -0.005 0.000 0.282 154 G C 0.863 175.604 174.900 -0.266 0.000 1.350 154 G CA -0.968 43.601 45.100 -0.885 0.000 1.039 154 G HN 0.399 nan 8.290 nan 0.000 0.509 155 R N -1.381 119.051 120.500 -0.113 0.000 2.115 155 R HA 0.157 4.494 4.340 -0.005 0.000 0.226 155 R C 1.357 177.823 176.300 0.278 0.000 1.100 155 R CA 1.236 57.372 56.100 0.059 0.000 0.980 155 R CB 0.005 30.341 30.300 0.060 0.000 0.875 155 R HN 0.492 nan 8.270 nan 0.000 0.445 156 F N -0.680 119.380 119.950 0.183 0.000 1.855 156 F HA 0.427 4.947 4.527 -0.012 0.000 0.228 156 F C -0.590 175.322 175.800 0.187 0.000 1.236 156 F CA -0.527 57.554 58.000 0.135 0.000 1.308 156 F CB 1.151 40.127 39.000 -0.039 0.000 1.877 156 F HN -0.214 nan 8.300 nan 0.000 0.272 157 L N 0.838 122.076 121.223 0.024 0.000 2.540 157 L HA 0.415 4.752 4.340 -0.005 0.000 0.256 157 L C -2.691 174.278 176.870 0.164 0.000 1.001 157 L CA -2.085 52.582 54.840 -0.289 0.000 0.843 157 L CB 2.455 44.293 42.059 -0.368 0.000 1.436 157 L HN -0.107 nan 8.230 nan 0.000 0.410 158 P HA 0.109 nan 4.420 nan 0.000 0.264 158 P C 0.669 178.176 177.300 0.344 0.000 1.193 158 P CA 0.985 64.240 63.100 0.259 0.000 0.763 158 P CB 0.689 32.487 31.700 0.163 0.000 0.810 159 G N 1.906 110.890 108.800 0.307 0.000 2.232 159 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.226 159 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.226 159 G C -0.206 174.713 174.900 0.032 0.000 0.996 159 G CA -0.551 44.622 45.100 0.122 0.000 0.626 159 G HN 0.402 nan 8.290 nan 0.000 0.509 160 F N 2.191 122.267 119.950 0.210 0.000 2.411 160 F HA 0.698 5.217 4.527 -0.014 0.000 0.350 160 F C 0.807 176.741 175.800 0.222 0.000 1.114 160 F CA -0.410 57.718 58.000 0.214 0.000 1.135 160 F CB 1.279 40.479 39.000 0.334 0.000 1.120 160 F HN 0.131 nan 8.300 nan 0.000 0.495 161 E N 0.958 121.355 120.200 0.327 0.000 2.303 161 E HA 0.722 5.069 4.350 -0.005 0.000 0.254 161 E C -0.543 176.205 176.600 0.246 0.000 0.979 161 E CA -1.233 55.330 56.400 0.272 0.000 0.843 161 E CB 1.144 30.979 29.700 0.225 0.000 1.245 161 E HN 0.669 nan 8.360 nan 0.000 0.413 162 A N 1.800 124.723 122.820 0.171 0.000 2.624 162 A HA 0.045 4.362 4.320 -0.005 0.000 0.231 162 A C -2.156 175.486 177.584 0.097 0.000 1.034 162 A CA -0.610 51.489 52.037 0.104 0.000 0.754 162 A CB -0.811 18.229 19.000 0.066 0.000 0.953 162 A HN 0.235 nan 8.150 nan 0.000 0.509 163 P HA 0.017 nan 4.420 nan 0.000 0.260 163 P C 0.884 178.061 177.300 -0.204 0.000 1.185 163 P CA 0.475 63.510 63.100 -0.109 0.000 0.763 163 P CB 0.294 31.812 31.700 -0.304 0.000 0.776 164 T N 2.271 116.710 114.554 -0.193 0.000 3.118 164 T HA -0.078 4.269 4.350 -0.005 0.000 0.269 164 T C 0.368 175.076 174.700 0.013 0.000 1.166 164 T CA 1.188 63.198 62.100 -0.150 0.000 1.073 164 T CB -0.930 67.649 68.868 -0.483 0.000 0.884 164 T HN 0.543 nan 8.240 nan 0.000 0.550 165 Y N -2.686 117.562 120.300 -0.087 0.000 3.017 165 Y HA 0.753 5.301 4.550 -0.003 0.000 0.267 165 Y C -0.885 175.001 175.900 -0.023 0.000 1.967 165 Y CA -1.617 56.450 58.100 -0.054 0.000 1.048 165 Y CB 0.765 39.189 38.460 -0.060 0.000 2.447 165 Y HN -0.151 nan 8.280 nan 0.000 0.389 166 K N 0.064 120.596 120.400 0.220 0.000 2.597 166 K HA 0.246 4.563 4.320 -0.005 0.000 0.282 166 K C -2.509 174.238 176.600 0.246 0.000 0.975 166 K CA -0.690 55.656 56.287 0.098 0.000 0.867 166 K CB 2.335 34.844 32.500 0.015 0.000 1.465 166 K HN 0.791 nan 8.250 nan 0.000 0.417 167 D N 1.433 121.923 120.400 0.150 0.000 2.454 167 D HA 0.155 4.792 4.640 -0.005 0.000 0.247 167 D C 0.246 176.576 176.300 0.050 0.000 1.129 167 D CA -0.036 54.030 54.000 0.111 0.000 0.877 167 D CB 1.875 42.749 40.800 0.124 0.000 1.082 167 D HN 0.488 nan 8.370 nan 0.000 0.537 168 T N 2.776 117.351 114.554 0.036 0.000 3.072 168 T HA -0.070 4.277 4.350 -0.005 0.000 0.266 168 T C 1.695 176.399 174.700 0.007 0.000 1.127 168 T CA 0.492 62.602 62.100 0.016 0.000 1.107 168 T CB -0.036 68.841 68.868 0.015 0.000 0.910 168 T HN 0.321 nan 8.240 nan 0.000 0.513 169 L N 0.459 121.688 121.223 0.009 0.000 2.240 169 L HA 0.278 4.615 4.340 -0.005 0.000 0.211 169 L C 1.966 178.831 176.870 -0.007 0.000 1.106 169 L CA 1.323 56.163 54.840 -0.001 0.000 0.793 169 L CB -0.438 41.620 42.059 -0.001 0.000 0.927 169 L HN 0.272 nan 8.230 nan 0.000 0.446 170 L N 0.491 121.714 121.223 -0.000 0.000 2.079 170 L HA -0.130 4.207 4.340 -0.005 0.000 0.210 170 L C -0.254 176.604 176.870 -0.021 0.000 1.081 170 L CA 1.194 56.030 54.840 -0.006 0.000 0.752 170 L CB -2.011 40.053 42.059 0.008 0.000 0.896 170 L HN 0.313 nan 8.230 nan 0.000 0.433 171 P HA -0.107 nan 4.420 nan 0.000 0.233 171 P C 0.931 178.209 177.300 -0.036 0.000 1.167 171 P CA 1.159 64.242 63.100 -0.029 0.000 0.770 171 P CB 0.004 31.690 31.700 -0.023 0.000 0.837 172 K N -0.780 119.599 120.400 -0.034 0.000 2.426 172 K HA 0.156 4.473 4.320 -0.005 0.000 0.193 172 K C 0.794 177.361 176.600 -0.055 0.000 1.028 172 K CA 0.111 56.374 56.287 -0.039 0.000 1.047 172 K CB 0.021 32.504 32.500 -0.028 0.000 0.821 172 K HN 0.208 nan 8.250 nan 0.000 0.513 173 L N 2.491 123.677 121.223 -0.060 0.000 2.360 173 L HA 0.358 4.695 4.340 -0.005 0.000 0.271 173 L C -2.171 174.624 176.870 -0.126 0.000 1.057 173 L CA -2.403 52.389 54.840 -0.081 0.000 0.803 173 L CB 0.527 42.551 42.059 -0.058 0.000 1.207 173 L HN -0.115 nan 8.230 nan 0.000 0.445 174 P HA 0.160 nan 4.420 nan 0.000 0.278 174 P C -0.791 176.352 177.300 -0.263 0.000 1.238 174 P CA -0.482 62.386 63.100 -0.386 0.000 0.794 174 P CB 1.156 32.361 31.700 -0.826 0.000 0.955 175 S N 1.317 116.909 115.700 -0.180 0.000 2.537 175 S HA 0.034 4.501 4.470 -0.005 0.000 0.286 175 S C 1.219 175.892 174.600 0.122 0.000 1.299 175 S CA -0.394 57.794 58.200 -0.020 0.000 1.067 175 S CB -0.244 62.959 63.200 0.004 0.000 0.864 175 S HN 0.497 nan 8.310 nan 0.000 0.494 176 C N 1.917 121.241 119.300 0.041 0.000 2.634 176 C HA 0.156 4.613 4.460 -0.005 0.000 0.268 176 C C 0.800 175.784 174.990 -0.010 0.000 1.322 176 C CA -0.584 58.463 59.018 0.048 0.000 1.737 176 C CB -1.379 26.361 27.740 0.000 0.000 1.976 176 C HN 0.944 nan 8.230 nan 0.000 0.547 177 N N 0.864 119.538 118.700 -0.043 0.000 2.735 177 N HA -0.152 4.585 4.740 -0.005 0.000 0.248 177 N C -0.584 174.871 175.510 -0.091 0.000 1.083 177 N CA 0.627 53.641 53.050 -0.061 0.000 0.703 177 N CB -1.579 36.891 38.487 -0.029 0.000 1.005 177 N HN 0.548 nan 8.380 nan 0.000 0.550 178 L N 0.490 121.627 121.223 -0.143 0.000 2.349 178 L HA 0.143 4.480 4.340 -0.005 0.000 0.275 178 L C 1.710 178.482 176.870 -0.163 0.000 1.115 178 L CA -0.124 54.623 54.840 -0.155 0.000 0.820 178 L CB 0.758 42.688 42.059 -0.214 0.000 1.135 178 L HN 0.043 nan 8.230 nan 0.000 0.445 179 E N 2.951 123.084 120.200 -0.111 0.000 2.228 179 E HA 0.331 4.677 4.350 -0.005 0.000 0.197 179 E C 0.031 176.586 176.600 -0.075 0.000 0.909 179 E CA 0.431 56.777 56.400 -0.090 0.000 0.911 179 E CB 1.500 31.163 29.700 -0.060 0.000 0.887 179 E HN 0.509 nan 8.360 nan 0.000 0.481 180 I N 0.349 120.893 120.570 -0.043 0.000 2.882 180 I HA 0.201 4.368 4.170 -0.005 0.000 0.298 180 I C -1.345 174.792 176.117 0.034 0.000 1.462 180 I CA -0.776 60.527 61.300 0.005 0.000 1.000 180 I CB 2.057 40.071 38.000 0.023 0.000 1.340 180 I HN -0.131 nan 8.210 nan 0.000 0.462 181 I N 4.754 125.364 120.570 0.066 0.000 2.598 181 I HA 0.011 4.178 4.170 -0.005 0.000 0.284 181 I C 0.566 176.737 176.117 0.089 0.000 1.140 181 I CA 0.657 61.955 61.300 -0.003 0.000 1.420 181 I CB 0.684 38.542 38.000 -0.236 0.000 1.387 181 I HN 0.660 nan 8.210 nan 0.000 0.553 182 D N 4.647 125.088 120.400 0.068 0.000 2.259 182 D HA -0.011 4.626 4.640 -0.005 0.000 0.216 182 D C 0.164 176.682 176.300 0.363 0.000 0.961 182 D CA 0.841 54.967 54.000 0.211 0.000 0.878 182 D CB 0.444 41.379 40.800 0.225 0.000 1.009 182 D HN 0.664 nan 8.370 nan 0.000 0.490 183 H N -1.752 117.397 119.070 0.131 0.000 3.068 183 H HA 0.346 4.899 4.556 -0.005 0.000 0.342 183 H C -1.424 173.865 175.328 -0.065 0.000 1.284 183 H CA -0.974 55.150 56.048 0.125 0.000 1.181 183 H CB 0.095 29.978 29.762 0.201 0.000 1.898 183 H HN -0.076 nan 8.280 nan 0.000 0.540 184 I N 2.365 122.943 120.570 0.013 0.000 2.436 184 I HA 0.304 4.471 4.170 -0.005 0.000 0.289 184 I C -0.217 175.839 176.117 -0.103 0.000 1.010 184 I CA -1.167 60.057 61.300 -0.127 0.000 1.098 184 I CB 2.131 40.075 38.000 -0.094 0.000 1.266 184 I HN 0.243 nan 8.210 nan 0.000 0.434 185 V N 4.670 124.398 119.914 -0.310 0.000 2.427 185 V HA 0.570 4.686 4.120 -0.005 0.000 0.286 185 V C 0.616 176.537 176.094 -0.288 0.000 1.034 185 V CA -0.467 61.641 62.300 -0.321 0.000 0.893 185 V CB 1.561 33.080 31.823 -0.506 0.000 0.982 185 V HN 0.904 nan 8.190 nan 0.000 0.452 186 G N 3.101 111.719 108.800 -0.304 0.000 2.384 186 G HA2 0.409 4.366 3.960 -0.005 0.000 0.316 186 G HA3 0.409 4.366 3.960 -0.005 0.000 0.316 186 G C -0.439 174.126 174.900 -0.559 0.000 1.160 186 G CA -0.551 44.215 45.100 -0.556 0.000 0.936 186 G HN 0.582 nan 8.290 nan 0.000 0.455 187 N N 1.621 120.000 118.700 -0.536 0.000 2.514 187 N HA 0.281 5.018 4.740 -0.005 0.000 0.277 187 N C 0.006 175.354 175.510 -0.269 0.000 1.126 187 N CA -0.139 52.668 53.050 -0.404 0.000 0.978 187 N CB 1.455 39.614 38.487 -0.548 0.000 1.106 187 N HN 0.425 nan 8.380 nan 0.000 0.461 188 Q N 1.530 121.224 119.800 -0.176 0.000 2.348 188 Q HA 0.567 4.904 4.340 -0.005 0.000 0.271 188 Q C -2.314 173.673 176.000 -0.021 0.000 1.067 188 Q CA -1.924 53.817 55.803 -0.103 0.000 0.839 188 Q CB 0.998 29.666 28.738 -0.118 0.000 1.354 188 Q HN 0.315 nan 8.270 nan 0.000 0.447 189 P HA -0.068 nan 4.420 nan 0.000 0.271 189 P C -0.402 176.901 177.300 0.005 0.000 1.238 189 P CA -0.195 62.914 63.100 0.016 0.000 0.794 189 P CB 0.338 32.047 31.700 0.015 0.000 0.959 190 D N 0.623 121.028 120.400 0.008 0.000 2.571 190 D HA -0.119 4.518 4.640 -0.005 0.000 0.231 190 D C 0.392 176.694 176.300 0.004 0.000 1.133 190 D CA 1.037 55.040 54.000 0.005 0.000 0.862 190 D CB -0.017 40.786 40.800 0.006 0.000 1.179 190 D HN 0.344 nan 8.370 nan 0.000 0.474 191 Q N 0.866 120.668 119.800 0.003 0.000 2.460 191 Q HA -0.259 4.078 4.340 -0.005 0.000 0.248 191 Q C 0.018 176.023 176.000 0.008 0.000 0.847 191 Q CA 1.204 57.011 55.803 0.006 0.000 1.214 191 Q CB -0.982 27.762 28.738 0.009 0.000 1.523 191 Q HN 0.769 nan 8.270 nan 0.000 0.602 192 E N -0.512 119.689 120.200 0.002 0.000 2.526 192 E HA 0.137 4.484 4.350 -0.005 0.000 0.208 192 E C 1.469 178.070 176.600 0.001 0.000 0.997 192 E CA -0.036 56.367 56.400 0.005 0.000 0.961 192 E CB 0.199 29.900 29.700 0.000 0.000 1.030 192 E HN 0.379 nan 8.360 nan 0.000 0.483 193 M N 1.199 120.794 119.600 -0.009 0.000 2.065 193 M HA -0.229 4.248 4.480 -0.005 0.000 0.259 193 M C 1.708 178.022 176.300 0.024 0.000 1.069 193 M CA 1.849 57.141 55.300 -0.012 0.000 1.110 193 M CB 0.068 32.655 32.600 -0.023 0.000 1.328 193 M HN 0.016 nan 8.290 nan 0.000 0.405 194 E N -0.085 120.133 120.200 0.030 0.000 2.049 194 E HA -0.197 4.150 4.350 -0.005 0.000 0.198 194 E C 1.956 178.600 176.600 0.073 0.000 1.007 194 E CA 1.928 58.357 56.400 0.049 0.000 0.809 194 E CB -0.279 29.446 29.700 0.042 0.000 0.749 194 E HN 0.557 nan 8.360 nan 0.000 0.450 195 S N 0.862 116.603 115.700 0.069 0.000 2.353 195 S HA -0.231 4.236 4.470 -0.005 0.000 0.222 195 S C 2.178 176.860 174.600 0.136 0.000 1.035 195 S CA 1.227 59.481 58.200 0.091 0.000 1.025 195 S CB -0.380 62.862 63.200 0.070 0.000 0.902 195 S HN 0.431 nan 8.310 nan 0.000 0.440 196 A N 1.877 124.769 122.820 0.120 0.000 1.877 196 A HA -0.138 4.179 4.320 -0.005 0.000 0.216 196 A C 2.424 180.197 177.584 0.315 0.000 1.186 196 A CA 2.252 54.393 52.037 0.174 0.000 0.620 196 A CB -1.125 17.933 19.000 0.097 0.000 0.822 196 A HN 0.642 nan 8.150 nan 0.000 0.443 197 S N -0.457 115.391 115.700 0.247 0.000 2.368 197 S HA -0.174 4.293 4.470 -0.005 0.000 0.224 197 S C 1.713 176.494 174.600 0.302 0.000 1.029 197 S CA 1.290 59.669 58.200 0.297 0.000 0.988 197 S CB -0.484 62.795 63.200 0.131 0.000 0.838 197 S HN 0.520 nan 8.310 nan 0.000 0.462 198 E N 0.695 121.017 120.200 0.204 0.000 2.097 198 E HA -0.190 4.157 4.350 -0.005 0.000 0.196 198 E C 1.467 178.162 176.600 0.158 0.000 1.000 198 E CA 1.209 57.703 56.400 0.157 0.000 0.804 198 E CB -0.521 29.246 29.700 0.111 0.000 0.740 198 E HN 0.841 nan 8.360 nan 0.000 0.454 199 W N 0.687 121.968 121.300 -0.031 0.000 2.304 199 W HA -0.314 4.342 4.660 -0.006 0.000 0.315 199 W C 1.974 178.344 176.519 -0.247 0.000 1.233 199 W CA 2.156 59.402 57.345 -0.164 0.000 1.261 199 W CB -0.636 28.658 29.460 -0.277 0.000 1.150 199 W HN 0.139 nan 8.180 nan 0.000 0.494 200 Y N -0.145 120.313 120.300 0.264 0.000 2.200 200 Y HA -0.209 4.338 4.550 -0.006 0.000 0.290 200 Y C 2.454 178.263 175.900 -0.152 0.000 1.137 200 Y CA 1.707 59.765 58.100 -0.070 0.000 1.163 200 Y CB -0.865 37.584 38.460 -0.019 0.000 0.988 200 Y HN -0.087 nan 8.280 nan 0.000 0.518 201 L N 0.056 121.360 121.223 0.134 0.000 2.027 201 L HA -0.209 4.128 4.340 -0.005 0.000 0.206 201 L C 2.443 179.323 176.870 0.016 0.000 1.074 201 L CA 1.768 56.675 54.840 0.112 0.000 0.745 201 L CB -0.545 41.589 42.059 0.125 0.000 0.898 201 L HN 0.147 nan 8.230 nan 0.000 0.433 202 K N 0.032 120.391 120.400 -0.067 0.000 2.067 202 K HA -0.061 4.256 4.320 -0.005 0.000 0.203 202 K C 1.885 178.351 176.600 -0.224 0.000 1.048 202 K CA 0.944 57.163 56.287 -0.114 0.000 0.954 202 K CB 0.170 32.605 32.500 -0.108 0.000 0.737 202 K HN 0.239 nan 8.250 nan 0.000 0.444 203 N N 0.524 118.952 118.700 -0.453 0.000 2.333 203 N HA -0.020 4.717 4.740 -0.005 0.000 0.178 203 N C 1.460 176.706 175.510 -0.440 0.000 1.018 203 N CA 0.870 53.567 53.050 -0.588 0.000 0.882 203 N CB 0.279 38.077 38.487 -1.148 0.000 0.984 203 N HN 0.220 nan 8.380 nan 0.000 0.434 204 L N 0.295 121.260 121.223 -0.430 0.000 2.766 204 L HA 0.227 4.563 4.340 -0.005 0.000 0.242 204 L C -0.197 176.723 176.870 0.084 0.000 1.136 204 L CA 0.076 54.789 54.840 -0.211 0.000 0.933 204 L CB 0.127 41.823 42.059 -0.605 0.000 1.241 204 L HN -0.007 nan 8.230 nan 0.000 0.522 205 Q N -0.053 119.791 119.800 0.074 0.000 2.478 205 Q HA -0.196 4.141 4.340 -0.005 0.000 0.286 205 Q C -0.452 175.783 176.000 0.392 0.000 1.299 205 Q CA 0.294 56.219 55.803 0.204 0.000 0.826 205 Q CB -1.457 27.397 28.738 0.193 0.000 1.199 205 Q HN 0.204 nan 8.270 nan 0.000 0.451 206 F N 0.836 120.807 119.950 0.034 0.000 2.368 206 F HA 0.373 4.896 4.527 -0.006 0.000 0.308 206 F C 1.532 177.391 175.800 0.098 0.000 1.198 206 F CA -0.440 57.558 58.000 -0.003 0.000 1.130 206 F CB 0.479 39.414 39.000 -0.109 0.000 1.300 206 F HN 0.175 nan 8.300 nan 0.000 0.537 207 H N -0.839 118.348 119.070 0.195 0.000 2.855 207 H HA 0.457 5.010 4.556 -0.005 0.000 0.363 207 H C -0.719 174.655 175.328 0.077 0.000 1.185 207 H CA -1.324 54.812 56.048 0.147 0.000 1.174 207 H CB 0.966 30.823 29.762 0.158 0.000 1.857 207 H HN 0.542 nan 8.280 nan 0.000 0.565 208 R N 1.014 121.558 120.500 0.074 0.000 2.489 208 R HA 0.142 4.478 4.340 -0.005 0.000 0.287 208 R C -1.140 175.054 176.300 -0.176 0.000 1.053 208 R CA -0.341 55.622 56.100 -0.228 0.000 1.036 208 R CB 0.057 30.017 30.300 -0.567 0.000 0.966 208 R HN 0.440 nan 8.270 nan 0.000 0.432 209 F N 6.044 125.782 119.950 -0.354 0.000 2.410 209 F HA 0.375 4.899 4.527 -0.004 0.000 0.349 209 F C -0.855 174.819 175.800 -0.209 0.000 1.117 209 F CA -0.591 57.321 58.000 -0.148 0.000 1.104 209 F CB 0.620 39.563 39.000 -0.095 0.000 1.122 209 F HN 0.452 nan 8.300 nan 0.000 0.483 210 W N 4.944 125.852 121.300 -0.655 0.000 2.578 210 W HA 0.545 5.203 4.660 -0.005 0.000 0.346 210 W C -0.431 175.608 176.519 -0.799 0.000 1.075 210 W CA -0.527 56.508 57.345 -0.516 0.000 1.233 210 W CB 2.005 31.311 29.460 -0.257 0.000 1.358 210 W HN 0.623 nan 8.180 nan 0.000 0.574 211 S N 0.322 115.979 115.700 -0.071 0.000 2.656 211 S HA 0.859 5.326 4.470 -0.005 0.000 0.273 211 S C -0.880 173.749 174.600 0.049 0.000 1.168 211 S CA -0.775 57.391 58.200 -0.058 0.000 0.817 211 S CB 2.314 65.554 63.200 0.066 0.000 1.146 211 S HN 0.463 nan 8.310 nan 0.000 0.475 225 R N 2.298 122.764 120.500 -0.058 0.000 2.711 225 R HA 0.974 5.311 4.340 -0.005 0.000 0.284 225 R C -1.046 175.224 176.300 -0.051 0.000 0.968 225 R CA -0.454 55.617 56.100 -0.050 0.000 0.924 225 R CB 2.245 32.526 30.300 -0.031 0.000 1.162 225 R HN 0.822 nan 8.270 nan 0.000 0.465 226 S N 1.792 117.462 115.700 -0.050 0.000 2.537 226 S HA 0.537 5.004 4.470 -0.005 0.000 0.271 226 S C -0.935 173.619 174.600 -0.077 0.000 1.148 226 S CA -0.972 57.188 58.200 -0.067 0.000 0.868 226 S CB 1.489 64.646 63.200 -0.071 0.000 1.115 226 S HN 0.306 nan 8.310 nan 0.000 0.461 227 I N 2.431 122.942 120.570 -0.098 0.000 2.406 227 I HA 0.456 4.623 4.170 -0.005 0.000 0.290 227 I C -0.443 175.579 176.117 -0.158 0.000 0.999 227 I CA -0.980 60.243 61.300 -0.128 0.000 1.124 227 I CB 1.576 39.521 38.000 -0.092 0.000 1.289 227 I HN 0.604 nan 8.210 nan 0.000 0.441 228 V N 6.853 126.654 119.914 -0.187 0.000 2.439 228 V HA 0.463 4.580 4.120 -0.005 0.000 0.282 228 V C 0.221 176.243 176.094 -0.120 0.000 1.039 228 V CA -0.659 61.548 62.300 -0.156 0.000 0.913 228 V CB 2.212 33.995 31.823 -0.067 0.000 0.983 228 V HN 0.472 nan 8.190 nan 0.000 0.460 229 V N 3.663 123.505 119.914 -0.121 0.000 2.628 229 V HA 0.961 5.078 4.120 -0.005 0.000 0.306 229 V C 0.034 176.019 176.094 -0.181 0.000 1.045 229 V CA -0.147 62.096 62.300 -0.095 0.000 0.905 229 V CB 1.959 33.761 31.823 -0.035 0.000 0.997 229 V HN 1.127 nan 8.190 nan 0.000 0.436 230 A N 3.888 126.465 122.820 -0.406 0.000 2.566 230 A HA 0.646 4.963 4.320 -0.005 0.000 0.297 230 A C -0.512 176.287 177.584 -1.308 0.000 1.059 230 A CA -0.854 50.700 52.037 -0.806 0.000 0.691 230 A CB 1.329 19.954 19.000 -0.625 0.000 1.282 230 A HN 0.890 nan 8.150 nan 0.000 0.401 231 N N 1.062 118.751 118.700 -1.684 0.000 2.297 231 N HA -0.066 4.671 4.740 -0.005 0.000 0.232 231 N C 0.838 176.168 175.510 -0.299 0.000 1.311 231 N CA 0.232 52.532 53.050 -1.250 0.000 0.897 231 N CB 0.028 37.974 38.487 -0.902 0.000 1.137 231 N HN 0.749 nan 8.380 nan 0.000 0.449 232 Y N 0.506 120.774 120.300 -0.054 0.000 2.069 232 Y HA -0.241 4.306 4.550 -0.006 0.000 0.278 232 Y C 1.910 177.872 175.900 0.103 0.000 1.175 232 Y CA 2.397 60.576 58.100 0.132 0.000 1.134 232 Y CB -0.227 38.279 38.460 0.078 0.000 0.965 232 Y HN 0.637 nan 8.280 nan 0.000 0.498 233 E N 0.138 120.294 120.200 -0.072 0.000 2.347 233 E HA -0.165 4.181 4.350 -0.005 0.000 0.196 233 E C 0.241 176.754 176.600 -0.145 0.000 1.008 233 E CA 1.094 57.411 56.400 -0.137 0.000 0.852 233 E CB -0.397 29.283 29.700 -0.034 0.000 0.783 233 E HN 0.659 nan 8.360 nan 0.000 0.505 234 E N -0.163 119.933 120.200 -0.173 0.000 2.553 234 E HA -0.177 4.170 4.350 -0.005 0.000 0.264 234 E C 0.605 177.072 176.600 -0.223 0.000 1.068 234 E CA 0.586 56.850 56.400 -0.226 0.000 0.774 234 E CB -1.749 27.877 29.700 -0.124 0.000 1.349 234 E HN 0.409 nan 8.360 nan 0.000 0.404 235 S N -0.837 114.738 115.700 -0.207 0.000 2.503 235 S HA 0.156 4.623 4.470 -0.005 0.000 0.217 235 S C 0.831 175.310 174.600 -0.202 0.000 0.999 235 S CA -0.039 58.081 58.200 -0.133 0.000 0.914 235 S CB 0.424 63.588 63.200 -0.059 0.000 0.782 235 S HN 0.291 nan 8.310 nan 0.000 0.520 236 I N 1.693 122.016 120.570 -0.411 0.000 2.362 236 I HA 0.432 4.599 4.170 -0.005 0.000 0.289 236 I C -0.522 175.342 176.117 -0.422 0.000 0.994 236 I CA -0.478 60.462 61.300 -0.601 0.000 1.158 236 I CB 1.783 39.216 38.000 -0.944 0.000 1.315 236 I HN -0.048 nan 8.210 nan 0.000 0.451 237 K N 7.248 127.597 120.400 -0.085 0.000 2.463 237 K HA 0.590 4.907 4.320 -0.005 0.000 0.255 237 K C -1.130 175.546 176.600 0.127 0.000 0.942 237 K CA -0.648 55.609 56.287 -0.049 0.000 0.814 237 K CB 1.700 34.198 32.500 -0.004 0.000 1.122 237 K HN 0.428 nan 8.250 nan 0.000 0.425 238 M N 4.715 124.307 119.600 -0.014 0.000 2.006 238 M HA 0.305 4.782 4.480 -0.005 0.000 0.314 238 M C -2.657 173.566 176.300 -0.128 0.000 0.926 238 M CA -2.371 52.923 55.300 -0.008 0.000 0.906 238 M CB 1.043 33.592 32.600 -0.085 0.000 1.422 238 M HN 0.140 nan 8.290 nan 0.000 0.397 239 P HA 0.296 nan 4.420 nan 0.000 0.271 239 P C -0.668 176.522 177.300 -0.183 0.000 1.216 239 P CA -0.176 62.783 63.100 -0.235 0.000 0.776 239 P CB 0.803 32.301 31.700 -0.338 0.000 0.881 240 I N 3.255 123.726 120.570 -0.165 0.000 2.418 240 I HA 0.331 4.498 4.170 -0.005 0.000 0.287 240 I C 0.119 176.146 176.117 -0.151 0.000 1.008 240 I CA -0.571 60.629 61.300 -0.167 0.000 1.104 240 I CB 1.179 39.127 38.000 -0.088 0.000 1.264 240 I HN 0.255 nan 8.210 nan 0.000 0.438 241 N N 4.810 123.403 118.700 -0.179 0.000 2.459 241 N HA 0.581 5.318 4.740 -0.005 0.000 0.288 241 N C -0.639 174.807 175.510 -0.106 0.000 1.186 241 N CA -0.550 52.427 53.050 -0.123 0.000 0.917 241 N CB 2.373 40.796 38.487 -0.107 0.000 1.219 241 N HN 0.547 nan 8.380 nan 0.000 0.525 242 E N 0.044 120.205 120.200 -0.064 0.000 2.372 242 E HA 0.363 4.710 4.350 -0.005 0.000 0.279 242 E C -2.831 173.756 176.600 -0.021 0.000 0.946 242 E CA -1.843 54.533 56.400 -0.039 0.000 0.769 242 E CB 2.517 32.198 29.700 -0.033 0.000 1.230 242 E HN 0.228 nan 8.360 nan 0.000 0.442 243 P HA 0.157 nan 4.420 nan 0.000 0.274 243 P C -0.721 176.576 177.300 -0.004 0.000 1.256 243 P CA -0.173 62.931 63.100 0.006 0.000 0.795 243 P CB 0.619 32.331 31.700 0.020 0.000 1.038 251 Q N 2.665 122.521 119.800 0.093 0.000 2.135 251 Q HA -0.092 4.245 4.340 -0.005 0.000 0.204 251 Q C 1.795 177.891 176.000 0.160 0.000 0.981 251 Q CA 1.589 57.467 55.803 0.124 0.000 0.856 251 Q CB -0.088 28.725 28.738 0.124 0.000 0.902 251 Q HN 0.825 nan 8.270 nan 0.000 0.425 252 I N 0.578 121.223 120.570 0.125 0.000 2.286 252 I HA -0.242 3.925 4.170 -0.005 0.000 0.248 252 I C 2.365 178.577 176.117 0.159 0.000 1.115 252 I CA 1.199 62.571 61.300 0.120 0.000 1.392 252 I CB -1.156 36.874 38.000 0.049 0.000 1.065 252 I HN 0.222 nan 8.210 nan 0.000 0.418 253 Q N 1.304 121.175 119.800 0.118 0.000 2.079 253 Q HA -0.206 4.131 4.340 -0.005 0.000 0.200 253 Q C 2.164 178.243 176.000 0.131 0.000 0.974 253 Q CA 1.774 57.640 55.803 0.104 0.000 0.840 253 Q CB -0.230 28.547 28.738 0.063 0.000 0.898 253 Q HN 0.536 nan 8.270 nan 0.000 0.430 254 E N -1.162 119.135 120.200 0.162 0.000 2.049 254 E HA -0.288 4.058 4.350 -0.005 0.000 0.198 254 E C 1.827 178.601 176.600 0.290 0.000 1.007 254 E CA 1.439 57.974 56.400 0.225 0.000 0.809 254 E CB -0.464 29.366 29.700 0.216 0.000 0.749 254 E HN 0.546 nan 8.360 nan 0.000 0.450 255 Y N 1.063 121.463 120.300 0.167 0.000 2.040 255 Y HA -0.333 4.214 4.550 -0.006 0.000 0.275 255 Y C 2.233 178.212 175.900 0.131 0.000 1.171 255 Y CA 2.267 60.462 58.100 0.158 0.000 1.123 255 Y CB -0.572 37.958 38.460 0.117 0.000 0.963 255 Y HN -0.051 nan 8.280 nan 0.000 0.493 256 V N 0.793 120.862 119.914 0.259 0.000 2.332 256 V HA -0.340 3.777 4.120 -0.005 0.000 0.248 256 V C 2.088 178.163 176.094 -0.030 0.000 1.055 256 V CA 2.138 64.510 62.300 0.119 0.000 1.038 256 V CB -0.809 31.093 31.823 0.131 0.000 0.651 256 V HN 0.461 nan 8.190 nan 0.000 0.450 257 D N -0.656 119.723 120.400 -0.036 0.000 2.106 257 D HA -0.215 4.422 4.640 -0.005 0.000 0.191 257 D C 2.006 178.131 176.300 -0.292 0.000 0.997 257 D CA 1.939 55.834 54.000 -0.175 0.000 0.834 257 D CB -0.378 40.289 40.800 -0.222 0.000 0.956 257 D HN 0.596 nan 8.370 nan 0.000 0.448 258 Y N -0.133 120.091 120.300 -0.126 0.000 2.475 258 Y HA -0.010 4.536 4.550 -0.005 0.000 0.289 258 Y C 2.050 177.817 175.900 -0.223 0.000 1.121 258 Y CA 0.507 58.517 58.100 -0.149 0.000 1.257 258 Y CB -0.060 38.327 38.460 -0.121 0.000 1.026 258 Y HN -0.070 nan 8.280 nan 0.000 0.555 259 N N -0.442 118.122 118.700 -0.226 0.000 2.415 259 N HA 0.022 4.759 4.740 -0.005 0.000 0.176 259 N C 1.521 176.910 175.510 -0.201 0.000 1.042 259 N CA 1.193 54.088 53.050 -0.257 0.000 0.902 259 N CB 0.122 38.285 38.487 -0.538 0.000 0.986 259 N HN 0.285 nan 8.380 nan 0.000 0.447 260 G N -2.000 106.685 108.800 -0.191 0.000 2.157 260 G HA2 0.003 3.960 3.960 -0.005 0.000 0.239 260 G HA3 0.003 3.960 3.960 -0.005 0.000 0.239 260 G C 0.434 175.251 174.900 -0.139 0.000 0.982 260 G CA 0.216 45.191 45.100 -0.207 0.000 0.650 260 G HN 0.918 nan 8.290 nan 0.000 0.527 261 G N -1.411 107.357 108.800 -0.054 0.000 2.352 261 G HA2 0.638 4.595 3.960 -0.005 0.000 0.283 261 G HA3 0.638 4.595 3.960 -0.005 0.000 0.283 261 G C 0.019 174.998 174.900 0.132 0.000 1.308 261 G CA 0.846 45.962 45.100 0.026 0.000 0.892 261 G HN 1.935 nan 8.290 nan 0.000 0.504 262 A N -1.003 121.898 122.820 0.135 0.000 2.425 262 A HA 0.875 5.192 4.320 -0.005 0.000 0.242 262 A C 1.001 178.742 177.584 0.262 0.000 1.077 262 A CA 1.548 53.678 52.037 0.154 0.000 0.781 262 A CB 0.460 19.498 19.000 0.064 0.000 1.020 262 A HN 2.616 nan 8.150 nan 0.000 0.494 263 G N -1.246 107.699 108.800 0.240 0.000 2.340 263 G HA2 0.459 4.416 3.960 -0.005 0.000 0.299 263 G HA3 0.459 4.416 3.960 -0.005 0.000 0.299 263 G C -1.280 173.681 174.900 0.103 0.000 1.291 263 G CA -0.254 45.019 45.100 0.289 0.000 0.841 263 G HN 1.059 nan 8.290 nan 0.000 0.500 264 V N 1.793 121.771 119.914 0.108 0.000 2.439 264 V HA 0.179 4.296 4.120 -0.005 0.000 0.271 264 V C 1.531 177.536 176.094 -0.148 0.000 1.040 264 V CA 0.556 62.817 62.300 -0.064 0.000 1.002 264 V CB 1.151 32.909 31.823 -0.109 0.000 1.000 264 V HN 0.836 nan 8.190 nan 0.000 0.477 265 Q N 4.418 123.973 119.800 -0.408 0.000 2.089 265 Q HA 0.011 4.348 4.340 -0.005 0.000 0.195 265 Q C 0.488 176.233 176.000 -0.426 0.000 0.963 265 Q CA 0.947 56.467 55.803 -0.473 0.000 0.834 265 Q CB 0.370 28.788 28.738 -0.534 0.000 0.906 265 Q HN 0.946 nan 8.270 nan 0.000 0.452 266 H N -2.439 116.334 119.070 -0.494 0.000 3.046 266 H HA 0.428 4.981 4.556 -0.005 0.000 0.361 266 H C -1.483 173.697 175.328 -0.246 0.000 1.235 266 H CA -0.927 54.805 56.048 -0.527 0.000 1.146 266 H CB 0.753 29.950 29.762 -0.942 0.000 1.859 266 H HN 0.060 nan 8.280 nan 0.000 0.548 267 I N 2.101 122.662 120.570 -0.015 0.000 2.362 267 I HA 0.487 4.654 4.170 -0.005 0.000 0.289 267 I C 0.082 176.243 176.117 0.073 0.000 0.994 267 I CA -0.778 60.505 61.300 -0.029 0.000 1.158 267 I CB 1.623 39.655 38.000 0.055 0.000 1.315 267 I HN 0.697 nan 8.210 nan 0.000 0.451 268 A N 8.001 130.748 122.820 -0.121 0.000 2.292 268 A HA 0.819 5.136 4.320 -0.005 0.000 0.319 268 A C -0.646 176.914 177.584 -0.039 0.000 1.206 268 A CA -0.449 51.526 52.037 -0.103 0.000 0.835 268 A CB 0.564 19.279 19.000 -0.475 0.000 1.164 268 A HN 0.712 nan 8.150 nan 0.000 0.505 269 L N 2.671 123.919 121.223 0.041 0.000 2.313 269 L HA 0.537 4.874 4.340 -0.005 0.000 0.283 269 L C 0.565 177.443 176.870 0.014 0.000 1.013 269 L CA -0.550 54.311 54.840 0.036 0.000 0.816 269 L CB 1.539 43.635 42.059 0.061 0.000 1.236 269 L HN 0.826 nan 8.230 nan 0.000 0.419 270 R N 1.455 121.958 120.500 0.005 0.000 2.357 270 R HA 0.459 4.796 4.340 -0.005 0.000 0.296 270 R C -0.515 175.762 176.300 -0.037 0.000 1.052 270 R CA -0.080 56.015 56.100 -0.009 0.000 0.988 270 R CB 1.446 31.748 30.300 0.003 0.000 1.025 270 R HN 0.662 nan 8.270 nan 0.000 0.469 271 T N 1.184 115.708 114.554 -0.050 0.000 2.907 271 T HA 0.206 4.553 4.350 -0.005 0.000 0.292 271 T C 0.207 174.863 174.700 -0.073 0.000 1.043 271 T CA -0.723 61.340 62.100 -0.061 0.000 1.003 271 T CB 1.589 70.422 68.868 -0.058 0.000 1.084 271 T HN 0.607 nan 8.240 nan 0.000 0.483 272 E N 1.705 121.867 120.200 -0.063 0.000 2.478 272 E HA 0.142 4.489 4.350 -0.005 0.000 0.194 272 E C -0.256 176.319 176.600 -0.042 0.000 1.045 272 E CA 0.386 56.749 56.400 -0.062 0.000 0.868 272 E CB 0.291 29.965 29.700 -0.043 0.000 0.885 272 E HN 0.634 nan 8.360 nan 0.000 0.505 273 D N -0.044 120.330 120.400 -0.043 0.000 2.337 273 D HA 0.086 4.723 4.640 -0.005 0.000 0.238 273 D C 0.275 176.542 176.300 -0.054 0.000 1.331 273 D CA -0.257 53.724 54.000 -0.032 0.000 0.967 273 D CB 0.072 40.852 40.800 -0.033 0.000 1.382 273 D HN -0.055 nan 8.370 nan 0.000 0.549 274 I N 3.167 123.711 120.570 -0.044 0.000 2.546 274 I HA -0.057 4.110 4.170 -0.005 0.000 0.255 274 I C 1.633 177.693 176.117 -0.094 0.000 1.163 274 I CA 0.587 61.846 61.300 -0.068 0.000 1.457 274 I CB 0.223 38.189 38.000 -0.056 0.000 1.092 274 I HN 0.446 nan 8.210 nan 0.000 0.434 275 I N 0.373 120.896 120.570 -0.078 0.000 2.142 275 I HA -0.313 3.854 4.170 -0.005 0.000 0.240 275 I C 2.338 178.360 176.117 -0.159 0.000 1.078 275 I CA 1.874 63.112 61.300 -0.104 0.000 1.343 275 I CB -0.655 37.301 38.000 -0.075 0.000 1.046 275 I HN 0.197 nan 8.210 nan 0.000 0.405 276 T N -0.261 114.183 114.554 -0.184 0.000 2.777 276 T HA -0.137 4.210 4.350 -0.005 0.000 0.266 276 T C 1.898 176.375 174.700 -0.372 0.000 1.040 276 T CA 1.839 63.735 62.100 -0.340 0.000 1.141 276 T CB -0.369 68.330 68.868 -0.283 0.000 0.868 276 T HN 0.355 nan 8.240 nan 0.000 0.444 277 T N 2.595 117.039 114.554 -0.184 0.000 2.652 277 T HA -0.059 4.288 4.350 -0.005 0.000 0.267 277 T C 1.878 176.538 174.700 -0.066 0.000 1.039 277 T CA 0.950 62.994 62.100 -0.093 0.000 1.153 277 T CB -0.271 68.558 68.868 -0.064 0.000 0.863 277 T HN 0.193 nan 8.240 nan 0.000 0.428 278 I N 0.964 121.459 120.570 -0.125 0.000 2.439 278 I HA 0.015 4.182 4.170 -0.005 0.000 0.251 278 I C 2.455 178.515 176.117 -0.096 0.000 1.139 278 I CA 1.015 62.214 61.300 -0.169 0.000 1.438 278 I CB -1.056 36.741 38.000 -0.339 0.000 1.085 278 I HN 0.198 nan 8.210 nan 0.000 0.427 279 R N -0.003 120.428 120.500 -0.116 0.000 2.083 279 R HA -0.168 4.169 4.340 -0.005 0.000 0.237 279 R C 2.265 178.612 176.300 0.078 0.000 1.137 279 R CA 1.521 57.587 56.100 -0.057 0.000 0.951 279 R CB -0.413 29.814 30.300 -0.120 0.000 0.851 279 R HN 0.523 nan 8.270 nan 0.000 0.434 280 H N -0.314 118.756 119.070 -0.000 0.000 2.428 280 H HA -0.018 4.535 4.556 -0.005 0.000 0.296 280 H C 2.098 177.446 175.328 0.033 0.000 1.062 280 H CA 0.717 56.770 56.048 0.008 0.000 1.350 280 H CB 0.153 29.910 29.762 -0.008 0.000 1.403 280 H HN 0.111 nan 8.280 nan 0.000 0.533 281 L N 0.267 121.605 121.223 0.191 0.000 2.056 281 L HA -0.142 4.195 4.340 -0.005 0.000 0.207 281 L C 2.498 179.495 176.870 0.212 0.000 1.078 281 L CA 1.063 56.026 54.840 0.205 0.000 0.749 281 L CB -0.193 42.073 42.059 0.345 0.000 0.901 281 L HN 0.199 nan 8.230 nan 0.000 0.433 282 R N -0.083 120.564 120.500 0.246 0.000 2.092 282 R HA -0.155 4.182 4.340 -0.005 0.000 0.231 282 R C 2.117 178.485 176.300 0.115 0.000 1.119 282 R CA 1.185 57.412 56.100 0.211 0.000 0.970 282 R CB -0.186 30.221 30.300 0.178 0.000 0.864 282 R HN 0.424 nan 8.270 nan 0.000 0.440 283 E N 0.197 120.458 120.200 0.101 0.000 2.153 283 E HA -0.173 4.173 4.350 -0.005 0.000 0.194 283 E C 1.898 178.518 176.600 0.033 0.000 0.988 283 E CA 0.932 57.371 56.400 0.064 0.000 0.811 283 E CB 0.066 29.809 29.700 0.072 0.000 0.746 283 E HN 0.267 nan 8.360 nan 0.000 0.466 284 R N -0.970 119.549 120.500 0.032 0.000 2.236 284 R HA 0.007 4.344 4.340 -0.005 0.000 0.208 284 R C 1.341 177.630 176.300 -0.018 0.000 1.036 284 R CA 0.700 56.797 56.100 -0.005 0.000 1.001 284 R CB 0.371 30.659 30.300 -0.020 0.000 0.896 284 R HN 0.269 nan 8.270 nan 0.000 0.464 285 G N -0.691 108.112 108.800 0.005 0.000 2.192 285 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.193 285 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.193 285 G C 0.148 175.031 174.900 -0.029 0.000 0.999 285 G CA -0.572 44.527 45.100 -0.002 0.000 0.659 285 G HN -0.032 nan 8.290 nan 0.000 0.503 286 M N 1.258 120.822 119.600 -0.060 0.000 2.252 286 M HA 0.311 4.788 4.480 -0.005 0.000 0.329 286 M C 0.652 176.821 176.300 -0.219 0.000 1.101 286 M CA 0.728 55.918 55.300 -0.184 0.000 1.117 286 M CB 0.070 32.506 32.600 -0.273 0.000 1.563 286 M HN 0.340 nan 8.290 nan 0.000 0.445 287 E N 1.528 121.544 120.200 -0.308 0.000 2.227 287 E HA 0.571 4.917 4.350 -0.005 0.000 0.268 287 E C -1.374 174.964 176.600 -0.437 0.000 0.907 287 E CA -0.437 55.834 56.400 -0.216 0.000 0.786 287 E CB 1.675 31.341 29.700 -0.057 0.000 1.191 287 E HN 0.371 nan 8.360 nan 0.000 0.411 288 F N 0.567 120.541 119.950 0.040 0.000 2.631 288 F HA 0.441 4.965 4.527 -0.006 0.000 0.350 288 F C 0.236 176.051 175.800 0.024 0.000 1.080 288 F CA -0.948 57.078 58.000 0.044 0.000 1.026 288 F CB 0.623 39.644 39.000 0.034 0.000 1.347 288 F HN 0.156 nan 8.300 nan 0.000 0.501 289 L N 1.301 122.663 121.223 0.232 0.000 2.453 289 L HA 0.525 4.862 4.340 -0.005 0.000 0.261 289 L C 0.228 177.144 176.870 0.077 0.000 1.179 289 L CA -0.960 53.936 54.840 0.093 0.000 0.813 289 L CB 0.625 42.708 42.059 0.039 0.000 1.110 289 L HN 0.692 nan 8.230 nan 0.000 0.466 290 A N 2.133 124.972 122.820 0.031 0.000 2.388 290 A HA 0.532 4.849 4.320 -0.005 0.000 0.257 290 A C -0.465 177.117 177.584 -0.003 0.000 1.095 290 A CA -0.277 51.776 52.037 0.026 0.000 0.791 290 A CB 0.512 19.522 19.000 0.017 0.000 1.029 290 A HN 0.404 nan 8.150 nan 0.000 0.489 291 V N 5.332 125.255 119.914 0.014 0.000 2.482 291 V HA 0.347 4.464 4.120 -0.005 0.000 0.295 291 V C -2.168 173.955 176.094 0.047 0.000 1.026 291 V CA -1.322 60.954 62.300 -0.039 0.000 0.856 291 V CB 1.539 33.312 31.823 -0.083 0.000 1.001 291 V HN 0.939 nan 8.190 nan 0.000 0.424 292 P HA 0.039 nan 4.420 nan 0.000 0.265 292 P C 0.969 178.366 177.300 0.162 0.000 1.187 292 P CA 0.215 63.362 63.100 0.078 0.000 0.766 292 P CB 0.777 32.511 31.700 0.058 0.000 0.820 293 S N 0.905 116.714 115.700 0.181 0.000 2.453 293 S HA -0.135 4.332 4.470 -0.005 0.000 0.231 293 S C 1.761 176.491 174.600 0.217 0.000 1.005 293 S CA 0.954 59.309 58.200 0.258 0.000 0.949 293 S CB -1.062 62.235 63.200 0.162 0.000 0.774 293 S HN 0.584 nan 8.310 nan 0.000 0.510 294 S N 0.646 116.427 115.700 0.135 0.000 2.423 294 S HA -0.152 4.315 4.470 -0.005 0.000 0.231 294 S C 1.624 176.260 174.600 0.060 0.000 1.014 294 S CA 0.701 58.954 58.200 0.088 0.000 0.965 294 S CB -1.123 62.115 63.200 0.064 0.000 0.785 294 S HN 0.621 nan 8.310 nan 0.000 0.495 295 Y N 1.891 122.133 120.300 -0.097 0.000 2.114 295 Y HA -0.264 4.283 4.550 -0.005 0.000 0.282 295 Y C 1.952 177.668 175.900 -0.307 0.000 1.165 295 Y CA 1.809 59.757 58.100 -0.253 0.000 1.148 295 Y CB -0.690 37.508 38.460 -0.437 0.000 0.972 295 Y HN 0.297 nan 8.280 nan 0.000 0.504 296 Y N -0.356 120.009 120.300 0.109 0.000 2.314 296 Y HA -0.134 4.413 4.550 -0.005 0.000 0.293 296 Y C 2.735 178.611 175.900 -0.039 0.000 1.129 296 Y CA 1.293 59.400 58.100 0.010 0.000 1.201 296 Y CB -0.481 38.031 38.460 0.087 0.000 0.999 296 Y HN 0.040 nan 8.280 nan 0.000 0.541 297 R N 1.018 121.578 120.500 0.099 0.000 2.094 297 R HA -0.202 4.135 4.340 -0.005 0.000 0.239 297 R C 1.791 178.080 176.300 -0.019 0.000 1.137 297 R CA 2.105 58.229 56.100 0.039 0.000 0.943 297 R CB -0.612 29.709 30.300 0.036 0.000 0.850 297 R HN 0.361 nan 8.270 nan 0.000 0.433 298 L N 0.499 121.679 121.223 -0.072 0.000 2.156 298 L HA -0.088 4.249 4.340 -0.005 0.000 0.208 298 L C 2.470 179.260 176.870 -0.134 0.000 1.095 298 L CA 0.256 55.039 54.840 -0.094 0.000 0.770 298 L CB -0.405 41.596 42.059 -0.097 0.000 0.914 298 L HN 0.263 nan 8.230 nan 0.000 0.439 299 L N 0.091 121.167 121.223 -0.244 0.000 2.046 299 L HA -0.176 4.160 4.340 -0.005 0.000 0.208 299 L C 2.775 179.600 176.870 -0.076 0.000 1.077 299 L CA 1.676 56.398 54.840 -0.197 0.000 0.747 299 L CB -0.423 41.440 42.059 -0.326 0.000 0.896 299 L HN 0.090 nan 8.230 nan 0.000 0.432 300 R N -0.488 119.984 120.500 -0.046 0.000 2.080 300 R HA -0.200 4.137 4.340 -0.005 0.000 0.236 300 R C 2.271 178.550 176.300 -0.035 0.000 1.137 300 R CA 1.765 57.847 56.100 -0.030 0.000 0.943 300 R CB -0.587 29.712 30.300 -0.002 0.000 0.846 300 R HN 0.514 nan 8.270 nan 0.000 0.431 301 E N 0.612 120.796 120.200 -0.026 0.000 2.049 301 E HA -0.217 4.130 4.350 -0.005 0.000 0.198 301 E C 1.787 178.380 176.600 -0.012 0.000 1.007 301 E CA 1.392 57.782 56.400 -0.018 0.000 0.809 301 E CB 0.025 29.717 29.700 -0.013 0.000 0.749 301 E HN 0.258 nan 8.360 nan 0.000 0.450 302 N N 0.469 119.170 118.700 0.001 0.000 2.069 302 N HA -0.165 4.571 4.740 -0.005 0.000 0.191 302 N C 1.973 177.497 175.510 0.022 0.000 1.031 302 N CA 0.895 53.975 53.050 0.050 0.000 0.852 302 N CB -0.383 38.178 38.487 0.123 0.000 1.018 302 N HN 0.192 nan 8.380 nan 0.000 0.423 303 L N 1.184 122.370 121.223 -0.061 0.000 2.131 303 L HA -0.147 4.190 4.340 -0.005 0.000 0.210 303 L C 2.130 178.921 176.870 -0.132 0.000 1.092 303 L CA 0.968 55.693 54.840 -0.193 0.000 0.759 303 L CB -0.309 41.605 42.059 -0.242 0.000 0.903 303 L HN 0.173 nan 8.230 nan 0.000 0.435 304 K N -0.069 120.286 120.400 -0.076 0.000 2.049 304 K HA -0.243 4.074 4.320 -0.005 0.000 0.219 304 K C 1.597 178.171 176.600 -0.043 0.000 1.056 304 K CA 2.252 58.507 56.287 -0.053 0.000 0.946 304 K CB -0.635 31.846 32.500 -0.031 0.000 0.723 304 K HN 0.430 nan 8.250 nan 0.000 0.453 305 T N -1.029 113.512 114.554 -0.022 0.000 3.312 305 T HA 0.108 4.455 4.350 -0.005 0.000 0.251 305 T C 0.201 174.903 174.700 0.003 0.000 1.012 305 T CA -0.396 61.701 62.100 -0.005 0.000 0.925 305 T CB -0.137 68.740 68.868 0.013 0.000 1.049 305 T HN 0.144 nan 8.240 nan 0.000 0.583 306 S N -0.193 115.485 115.700 -0.037 0.000 2.537 306 S HA 0.509 4.976 4.470 -0.005 0.000 0.301 306 S C 0.650 175.214 174.600 -0.060 0.000 1.092 306 S CA -1.031 57.141 58.200 -0.047 0.000 1.048 306 S CB 2.167 65.239 63.200 -0.214 0.000 1.053 306 S HN 0.242 nan 8.310 nan 0.000 0.501 307 K N 0.612 121.004 120.400 -0.013 0.000 2.361 307 K HA 0.224 4.541 4.320 -0.005 0.000 0.196 307 K C 0.183 176.771 176.600 -0.020 0.000 1.039 307 K CA 0.184 56.467 56.287 -0.007 0.000 1.001 307 K CB -0.075 32.442 32.500 0.027 0.000 0.795 307 K HN 0.566 nan 8.250 nan 0.000 0.495 308 I N 1.303 121.845 120.570 -0.047 0.000 2.612 308 I HA 0.008 4.174 4.170 -0.005 0.000 0.295 308 I C -0.434 175.578 176.117 -0.174 0.000 1.011 308 I CA -0.036 61.233 61.300 -0.050 0.000 1.326 308 I CB 1.057 39.085 38.000 0.047 0.000 1.427 308 I HN -0.051 nan 8.210 nan 0.000 0.537 309 Q N 5.009 124.722 119.800 -0.145 0.000 2.340 309 Q HA 0.404 4.741 4.340 -0.005 0.000 0.268 309 Q C -1.279 174.535 176.000 -0.311 0.000 1.031 309 Q CA -0.845 54.826 55.803 -0.220 0.000 0.804 309 Q CB 2.228 30.884 28.738 -0.136 0.000 1.286 309 Q HN 0.405 nan 8.270 nan 0.000 0.448 310 V N 3.844 123.478 119.914 -0.467 0.000 2.479 310 V HA -0.024 4.093 4.120 -0.005 0.000 0.281 310 V C 1.701 177.639 176.094 -0.260 0.000 1.031 310 V CA 0.290 62.215 62.300 -0.625 0.000 1.038 310 V CB 0.831 32.319 31.823 -0.558 0.000 0.981 310 V HN 0.758 nan 8.190 nan 0.000 0.478 311 K N 3.978 124.306 120.400 -0.120 0.000 2.025 311 K HA -0.108 4.209 4.320 -0.005 0.000 0.207 311 K C 0.570 177.148 176.600 -0.038 0.000 1.049 311 K CA 1.049 57.303 56.287 -0.056 0.000 0.933 311 K CB 0.127 32.592 32.500 -0.057 0.000 0.714 311 K HN 0.699 nan 8.250 nan 0.000 0.438 312 E N 2.098 122.300 120.200 0.003 0.000 2.384 312 E HA -0.020 4.327 4.350 -0.005 0.000 0.266 312 E C -0.479 176.103 176.600 -0.030 0.000 1.012 312 E CA -0.103 56.304 56.400 0.011 0.000 0.901 312 E CB 0.450 30.187 29.700 0.062 0.000 0.967 312 E HN 0.231 nan 8.360 nan 0.000 0.435 313 N N 2.997 121.677 118.700 -0.033 0.000 2.411 313 N HA -0.122 4.615 4.740 -0.005 0.000 0.265 313 N C 0.611 176.089 175.510 -0.054 0.000 1.266 313 N CA -0.037 52.985 53.050 -0.047 0.000 0.889 313 N CB 0.444 38.904 38.487 -0.045 0.000 1.069 313 N HN 0.455 nan 8.380 nan 0.000 0.476 314 M N 4.069 123.634 119.600 -0.058 0.000 2.132 314 M HA -0.106 4.371 4.480 -0.005 0.000 0.263 314 M C 1.094 177.337 176.300 -0.094 0.000 1.065 314 M CA 1.709 56.976 55.300 -0.056 0.000 1.122 314 M CB -0.364 32.211 32.600 -0.042 0.000 1.365 314 M HN 0.567 nan 8.290 nan 0.000 0.411 315 D N -1.001 119.345 120.400 -0.090 0.000 2.149 315 D HA -0.145 4.492 4.640 -0.005 0.000 0.198 315 D C 1.921 178.140 176.300 -0.135 0.000 0.990 315 D CA 1.495 55.428 54.000 -0.111 0.000 0.839 315 D CB 0.021 40.775 40.800 -0.076 0.000 0.948 315 D HN 0.251 nan 8.370 nan 0.000 0.460 316 V N 0.335 120.185 119.914 -0.107 0.000 2.453 316 V HA -0.161 3.956 4.120 -0.005 0.000 0.247 316 V C 2.395 178.411 176.094 -0.131 0.000 1.048 316 V CA 0.933 63.170 62.300 -0.105 0.000 1.049 316 V CB -0.419 31.358 31.823 -0.077 0.000 0.672 316 V HN 0.263 nan 8.190 nan 0.000 0.457 317 L N 0.120 121.270 121.223 -0.123 0.000 2.012 317 L HA -0.251 4.086 4.340 -0.005 0.000 0.210 317 L C 2.643 179.355 176.870 -0.264 0.000 1.073 317 L CA 2.320 57.094 54.840 -0.110 0.000 0.748 317 L CB -0.648 41.405 42.059 -0.010 0.000 0.891 317 L HN 0.438 nan 8.230 nan 0.000 0.431 318 E N 0.512 120.384 120.200 -0.548 0.000 2.058 318 E HA -0.321 4.026 4.350 -0.005 0.000 0.194 318 E C 2.083 178.390 176.600 -0.487 0.000 0.997 318 E CA 1.754 57.507 56.400 -1.080 0.000 0.801 318 E CB -0.045 29.073 29.700 -0.969 0.000 0.746 318 E HN 0.461 nan 8.360 nan 0.000 0.450 319 E N 0.150 120.184 120.200 -0.276 0.000 2.097 319 E HA -0.211 4.136 4.350 -0.005 0.000 0.196 319 E C 2.038 178.567 176.600 -0.119 0.000 1.000 319 E CA 1.453 57.761 56.400 -0.153 0.000 0.804 319 E CB -0.096 29.537 29.700 -0.111 0.000 0.740 319 E HN 0.375 nan 8.360 nan 0.000 0.454 320 L N -0.025 121.118 121.223 -0.134 0.000 2.554 320 L HA 0.027 4.364 4.340 -0.005 0.000 0.226 320 L C 0.261 177.060 176.870 -0.119 0.000 1.137 320 L CA 0.107 54.870 54.840 -0.128 0.000 0.863 320 L CB 0.102 42.069 42.059 -0.153 0.000 0.985 320 L HN 0.033 nan 8.230 nan 0.000 0.451 321 K N 0.132 120.498 120.400 -0.058 0.000 3.167 321 K HA -0.140 4.177 4.320 -0.005 0.000 0.272 321 K C -0.315 176.306 176.600 0.035 0.000 1.137 321 K CA 0.714 57.038 56.287 0.062 0.000 0.800 321 K CB -2.519 30.007 32.500 0.042 0.000 1.253 321 K HN 0.311 nan 8.250 nan 0.000 0.497 322 I N 1.231 121.829 120.570 0.047 0.000 2.472 322 I HA 0.203 4.370 4.170 -0.005 0.000 0.290 322 I C 1.112 177.322 176.117 0.155 0.000 1.016 322 I CA -0.751 60.560 61.300 0.019 0.000 1.348 322 I CB 0.607 38.594 38.000 -0.021 0.000 1.417 322 I HN -0.017 nan 8.210 nan 0.000 0.521 323 L N 6.047 127.302 121.223 0.053 0.000 2.360 323 L HA 0.616 4.953 4.340 -0.005 0.000 0.271 323 L C -0.571 176.416 176.870 0.196 0.000 1.057 323 L CA -0.900 54.006 54.840 0.110 0.000 0.803 323 L CB 1.667 43.708 42.059 -0.031 0.000 1.207 323 L HN 0.258 nan 8.230 nan 0.000 0.445 324 V N 0.429 120.526 119.914 0.305 0.000 2.588 324 V HA 0.466 4.583 4.120 -0.005 0.000 0.304 324 V C -1.104 175.123 176.094 0.222 0.000 1.042 324 V CA -0.493 61.953 62.300 0.244 0.000 0.877 324 V CB 2.047 34.000 31.823 0.217 0.000 0.996 324 V HN 0.662 nan 8.190 nan 0.000 0.425 325 D N 2.550 123.051 120.400 0.168 0.000 2.738 325 D HA 0.667 5.303 4.640 -0.005 0.000 0.237 325 D C -1.546 174.820 176.300 0.109 0.000 1.123 325 D CA -0.204 53.844 54.000 0.080 0.000 0.856 325 D CB 2.108 42.916 40.800 0.013 0.000 1.552 325 D HN 0.570 nan 8.370 nan 0.000 0.480 326 Y N 0.364 120.709 120.300 0.075 0.000 2.323 326 Y HA 0.425 4.972 4.550 -0.005 0.000 0.322 326 Y C -1.210 174.844 175.900 0.255 0.000 1.133 326 Y CA -1.277 56.931 58.100 0.181 0.000 1.093 326 Y CB 0.689 39.240 38.460 0.152 0.000 1.203 326 Y HN 0.115 nan 8.280 nan 0.000 0.427 327 D N 2.157 122.856 120.400 0.498 0.000 2.283 327 D HA 0.147 4.784 4.640 -0.005 0.000 0.248 327 D C -0.486 176.028 176.300 0.357 0.000 1.072 327 D CA -0.466 53.707 54.000 0.288 0.000 0.929 327 D CB 1.422 42.285 40.800 0.106 0.000 1.182 327 D HN 0.738 nan 8.370 nan 0.000 0.433 328 E N 0.988 121.343 120.200 0.257 0.000 2.360 328 E HA 0.160 4.506 4.350 -0.005 0.000 0.253 328 E C -0.001 176.688 176.600 0.148 0.000 1.189 328 E CA -0.182 56.361 56.400 0.239 0.000 1.252 328 E CB 0.545 30.378 29.700 0.221 0.000 1.408 328 E HN 0.463 nan 8.360 nan 0.000 0.464 329 K N -0.175 120.322 120.400 0.161 0.000 2.601 329 K HA 0.175 4.492 4.320 -0.005 0.000 0.214 329 K C 0.348 177.034 176.600 0.144 0.000 1.628 329 K CA 0.069 56.423 56.287 0.111 0.000 1.036 329 K CB 1.664 34.202 32.500 0.062 0.000 1.352 329 K HN 0.325 nan 8.250 nan 0.000 0.607 330 G N 0.268 109.213 108.800 0.242 0.000 2.428 330 G HA2 0.395 4.351 3.960 -0.005 0.000 0.304 330 G HA3 0.395 4.351 3.960 -0.005 0.000 0.304 330 G C -2.161 173.048 174.900 0.516 0.000 1.303 330 G CA -0.678 44.601 45.100 0.299 0.000 0.825 330 G HN 0.078 nan 8.290 nan 0.000 0.484 331 Y N -1.590 118.878 120.300 0.281 0.000 2.656 331 Y HA 0.792 5.339 4.550 -0.005 0.000 0.334 331 Y C -1.282 174.606 175.900 -0.020 0.000 1.179 331 Y CA -1.601 56.564 58.100 0.108 0.000 1.050 331 Y CB 1.181 39.727 38.460 0.145 0.000 1.308 331 Y HN 1.070 nan 8.280 nan 0.000 0.456 332 L N 0.881 122.051 121.223 -0.087 0.000 2.333 332 L HA 0.900 5.237 4.340 -0.005 0.000 0.263 332 L C -1.712 175.231 176.870 0.122 0.000 1.014 332 L CA -1.268 53.523 54.840 -0.081 0.000 0.820 332 L CB 2.095 44.048 42.059 -0.178 0.000 1.352 332 L HN 0.747 nan 8.230 nan 0.000 0.421 333 L N 1.530 122.803 121.223 0.083 0.000 2.342 333 L HA 0.767 5.104 4.340 -0.005 0.000 0.271 333 L C -0.518 176.350 176.870 -0.004 0.000 1.008 333 L CA -0.455 54.441 54.840 0.094 0.000 0.818 333 L CB 1.940 44.078 42.059 0.130 0.000 1.296 333 L HN 0.790 nan 8.230 nan 0.000 0.427 334 Q N 2.905 122.679 119.800 -0.044 0.000 2.320 334 Q HA 0.695 5.032 4.340 -0.005 0.000 0.272 334 Q C -1.902 173.917 176.000 -0.302 0.000 1.023 334 Q CA -0.468 55.234 55.803 -0.168 0.000 0.855 334 Q CB 3.389 32.066 28.738 -0.102 0.000 1.367 334 Q HN 0.671 nan 8.270 nan 0.000 0.406 335 I N 2.628 122.900 120.570 -0.497 0.000 2.842 335 I HA 0.479 4.646 4.170 -0.005 0.000 0.297 335 I C -1.902 173.901 176.117 -0.524 0.000 1.380 335 I CA -0.705 60.313 61.300 -0.471 0.000 1.018 335 I CB 1.646 39.463 38.000 -0.306 0.000 1.311 335 I HN 0.644 nan 8.210 nan 0.000 0.439 336 F N 4.033 124.091 119.950 0.180 0.000 2.458 336 F HA 0.458 4.982 4.527 -0.005 0.000 0.336 336 F C 0.766 176.746 175.800 0.300 0.000 1.114 336 F CA -0.660 57.466 58.000 0.209 0.000 0.987 336 F CB 2.109 41.096 39.000 -0.023 0.000 1.130 336 F HN 0.426 nan 8.300 nan 0.000 0.458 337 T N -0.301 114.498 114.554 0.408 0.000 2.856 337 T HA 0.258 4.605 4.350 -0.005 0.000 0.306 337 T C 0.198 174.947 174.700 0.081 0.000 1.062 337 T CA -0.885 61.258 62.100 0.071 0.000 1.083 337 T CB 0.768 69.662 68.868 0.044 0.000 0.984 337 T HN 0.364 nan 8.240 nan 0.000 0.542 338 K N 2.026 122.410 120.400 -0.026 0.000 2.344 338 K HA 0.266 4.583 4.320 -0.005 0.000 0.260 338 K C -2.292 174.356 176.600 0.080 0.000 0.988 338 K CA -1.278 55.005 56.287 -0.007 0.000 0.909 338 K CB -0.386 32.097 32.500 -0.028 0.000 0.968 338 K HN 0.462 nan 8.250 nan 0.000 0.505 339 P HA -0.061 nan 4.420 nan 0.000 0.267 339 P C 0.212 177.578 177.300 0.111 0.000 1.201 339 P CA 0.368 63.555 63.100 0.145 0.000 0.775 339 P CB 0.404 32.148 31.700 0.073 0.000 0.854 340 M N 0.017 119.701 119.600 0.141 0.000 2.561 340 M HA 0.029 4.506 4.480 -0.005 0.000 0.238 340 M C 0.752 176.989 176.300 -0.106 0.000 1.131 340 M CA 1.126 56.459 55.300 0.055 0.000 1.046 340 M CB -0.728 31.981 32.600 0.183 0.000 1.532 340 M HN 0.451 nan 8.290 nan 0.000 0.497 341 Q N -1.187 118.583 119.800 -0.050 0.000 2.648 341 Q HA 0.278 4.614 4.340 -0.005 0.000 0.300 341 Q C -0.618 175.344 176.000 -0.062 0.000 0.954 341 Q CA -0.518 55.239 55.803 -0.077 0.000 0.757 341 Q CB 0.813 29.539 28.738 -0.020 0.000 1.482 341 Q HN -0.053 nan 8.270 nan 0.000 0.437 342 D N 0.246 120.604 120.400 -0.071 0.000 2.162 342 D HA 0.035 4.672 4.640 -0.005 0.000 0.203 342 D C 0.039 176.276 176.300 -0.106 0.000 0.967 342 D CA 0.593 54.547 54.000 -0.078 0.000 0.840 342 D CB 0.419 41.178 40.800 -0.068 0.000 0.972 342 D HN 0.314 nan 8.370 nan 0.000 0.482 343 R N 1.793 122.239 120.500 -0.089 0.000 2.640 343 R HA 0.075 4.412 4.340 -0.005 0.000 0.270 343 R C -2.108 174.097 176.300 -0.158 0.000 1.024 343 R CA -0.779 55.225 56.100 -0.160 0.000 1.085 343 R CB -0.140 30.143 30.300 -0.028 0.000 0.963 343 R HN 0.018 nan 8.270 nan 0.000 0.426 344 P HA 0.027 nan 4.420 nan 0.000 0.225 344 P C -0.097 177.242 177.300 0.065 0.000 1.813 344 P CA 0.027 63.060 63.100 -0.111 0.000 1.013 344 P CB 0.474 32.054 31.700 -0.201 0.000 1.961 345 T N -0.258 114.372 114.554 0.128 0.000 3.422 345 T HA 0.201 4.548 4.350 -0.005 0.000 0.192 345 T C 0.459 175.435 174.700 0.459 0.000 0.857 345 T CA -0.147 62.097 62.100 0.241 0.000 1.400 345 T CB -0.646 68.218 68.868 -0.006 0.000 1.864 345 T HN 0.092 nan 8.240 nan 0.000 0.415 346 L N 2.982 124.403 121.223 0.329 0.000 2.349 346 L HA 0.605 4.942 4.340 -0.005 0.000 0.275 346 L C -0.873 176.195 176.870 0.330 0.000 1.115 346 L CA -0.812 54.186 54.840 0.262 0.000 0.820 346 L CB 0.036 42.234 42.059 0.232 0.000 1.135 346 L HN 0.608 nan 8.230 nan 0.000 0.445 347 F N 2.893 122.982 119.950 0.232 0.000 2.692 347 F HA 0.779 5.304 4.527 -0.005 0.000 0.320 347 F C -1.666 174.307 175.800 0.288 0.000 1.123 347 F CA -1.384 56.749 58.000 0.221 0.000 0.961 347 F CB 0.987 40.080 39.000 0.154 0.000 1.383 347 F HN 0.288 nan 8.300 nan 0.000 0.483 348 L N 0.975 122.521 121.223 0.539 0.000 2.333 348 L HA 0.583 4.920 4.340 -0.005 0.000 0.269 348 L C -0.879 176.292 176.870 0.502 0.000 1.010 348 L CA -0.775 54.325 54.840 0.433 0.000 0.818 348 L CB 2.137 44.439 42.059 0.405 0.000 1.306 348 L HN 0.822 nan 8.230 nan 0.000 0.430 349 E N 1.131 121.547 120.200 0.360 0.000 2.222 349 E HA 0.527 4.874 4.350 -0.005 0.000 0.267 349 E C -1.729 174.928 176.600 0.095 0.000 0.884 349 E CA -0.679 55.839 56.400 0.196 0.000 0.764 349 E CB 2.317 32.147 29.700 0.215 0.000 1.169 349 E HN 0.293 nan 8.360 nan 0.000 0.413 350 V N 6.092 126.009 119.914 0.006 0.000 2.394 350 V HA 0.486 4.603 4.120 -0.005 0.000 0.282 350 V C 0.046 176.097 176.094 -0.072 0.000 1.031 350 V CA -0.603 61.695 62.300 -0.004 0.000 0.881 350 V CB 1.211 33.043 31.823 0.014 0.000 0.982 350 V HN 0.667 nan 8.190 nan 0.000 0.451 351 I N 3.750 124.302 120.570 -0.029 0.000 2.686 351 I HA 0.569 4.736 4.170 -0.005 0.000 0.295 351 I C -0.869 175.223 176.117 -0.041 0.000 1.114 351 I CA -0.442 60.844 61.300 -0.023 0.000 1.038 351 I CB 2.283 40.319 38.000 0.061 0.000 1.238 351 I HN 0.758 nan 8.210 nan 0.000 0.420 352 Q N 6.674 126.433 119.800 -0.069 0.000 2.337 352 Q HA 0.536 4.872 4.340 -0.005 0.000 0.270 352 Q C -1.572 174.301 176.000 -0.212 0.000 1.043 352 Q CA -0.852 54.867 55.803 -0.140 0.000 0.794 352 Q CB 1.907 30.564 28.738 -0.136 0.000 1.281 352 Q HN 0.626 nan 8.270 nan 0.000 0.446 353 R N 2.415 122.740 120.500 -0.292 0.000 2.393 353 R HA 0.350 4.687 4.340 -0.005 0.000 0.310 353 R C -1.081 174.898 176.300 -0.536 0.000 0.968 353 R CA -0.603 55.322 56.100 -0.292 0.000 0.867 353 R CB 1.203 31.417 30.300 -0.143 0.000 1.124 353 R HN 0.614 nan 8.270 nan 0.000 0.450 354 H N 2.135 120.991 119.070 -0.357 0.000 2.632 354 H HA 0.157 4.710 4.556 -0.005 0.000 0.258 354 H C -0.388 174.802 175.328 -0.230 0.000 1.278 354 H CA -0.393 55.394 56.048 -0.436 0.000 1.352 354 H CB 0.371 29.529 29.762 -1.007 0.000 1.418 354 H HN 0.636 nan 8.280 nan 0.000 0.513 355 N N 3.110 121.810 118.700 0.000 0.000 2.714 355 N HA -0.251 4.486 4.740 -0.005 0.000 0.253 355 N C -1.531 174.038 175.510 0.099 0.000 1.024 355 N CA 0.592 53.669 53.050 0.044 0.000 0.726 355 N CB -0.670 37.851 38.487 0.056 0.000 0.908 355 N HN 0.682 nan 8.380 nan 0.000 0.542 356 H N 0.212 119.261 119.070 -0.034 0.000 3.086 356 H HA 0.162 4.715 4.556 -0.005 0.000 0.353 356 H C -0.430 174.867 175.328 -0.051 0.000 1.134 356 H CA -0.132 55.906 56.048 -0.016 0.000 1.248 356 H CB 1.233 30.997 29.762 0.003 0.000 1.878 356 H HN 0.203 nan 8.280 nan 0.000 0.527 357 Q N 2.353 122.128 119.800 -0.041 0.000 2.189 357 Q HA 0.220 4.557 4.340 -0.005 0.000 0.223 357 Q C 1.041 176.936 176.000 -0.174 0.000 0.828 357 Q CA 0.130 55.920 55.803 -0.022 0.000 0.967 357 Q CB 1.808 30.609 28.738 0.106 0.000 1.139 357 Q HN 0.742 nan 8.270 nan 0.000 0.497 358 G N -0.560 108.235 108.800 -0.007 0.000 2.611 358 G HA2 0.274 4.231 3.960 -0.005 0.000 0.273 358 G HA3 0.274 4.231 3.960 -0.005 0.000 0.273 358 G C -0.227 174.491 174.900 -0.304 0.000 1.305 358 G CA -0.230 44.876 45.100 0.009 0.000 1.010 358 G HN 0.181 nan 8.290 nan 0.000 0.509 359 F N -0.886 119.209 119.950 0.242 0.000 2.825 359 F HA 0.391 4.914 4.527 -0.006 0.000 0.322 359 F C 1.444 177.386 175.800 0.237 0.000 1.127 359 F CA 0.307 58.417 58.000 0.184 0.000 1.164 359 F CB 1.185 40.239 39.000 0.089 0.000 1.101 359 F HN 0.814 nan 8.300 nan 0.000 0.529 360 G N 0.353 109.349 108.800 0.327 0.000 2.154 360 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.186 360 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.186 360 G C 1.242 176.316 174.900 0.290 0.000 1.000 360 G CA 0.167 45.425 45.100 0.263 0.000 0.664 360 G HN 0.478 nan 8.290 nan 0.000 0.513 361 A N 0.371 123.405 122.820 0.357 0.000 1.915 361 A HA 0.097 4.414 4.320 -0.005 0.000 0.220 361 A C 2.871 180.672 177.584 0.363 0.000 1.198 361 A CA 2.799 55.081 52.037 0.408 0.000 0.647 361 A CB -1.120 18.055 19.000 0.292 0.000 0.825 361 A HN 1.766 nan 8.150 nan 0.000 0.456 362 G N -0.690 108.241 108.800 0.219 0.000 2.462 362 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.220 362 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.220 362 G C 1.328 176.335 174.900 0.178 0.000 1.121 362 G CA 1.024 46.214 45.100 0.151 0.000 0.758 362 G HN 0.568 nan 8.290 nan 0.000 0.559 363 N N 0.258 119.067 118.700 0.181 0.000 2.331 363 N HA -0.033 4.704 4.740 -0.005 0.000 0.180 363 N C 1.746 177.294 175.510 0.064 0.000 1.019 363 N CA 0.361 53.493 53.050 0.137 0.000 0.881 363 N CB -0.352 38.192 38.487 0.094 0.000 0.972 363 N HN 0.338 nan 8.380 nan 0.000 0.435 364 F N 2.307 122.312 119.950 0.092 0.000 2.032 364 F HA -0.227 4.297 4.527 -0.005 0.000 0.297 364 F C 2.143 177.974 175.800 0.052 0.000 1.125 364 F CA 1.400 59.433 58.000 0.056 0.000 1.202 364 F CB -0.562 38.468 39.000 0.050 0.000 0.958 364 F HN 0.162 nan 8.300 nan 0.000 0.491 365 N N -0.304 118.566 118.700 0.283 0.000 2.309 365 N HA -0.071 4.666 4.740 -0.005 0.000 0.182 365 N C 0.850 176.440 175.510 0.134 0.000 1.018 365 N CA 0.820 53.972 53.050 0.170 0.000 0.876 365 N CB -0.310 38.260 38.487 0.138 0.000 0.972 365 N HN 0.196 nan 8.380 nan 0.000 0.434 366 S N 0.000 115.796 115.700 0.160 0.000 2.498 366 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 366 S CA 0.000 58.326 58.200 0.211 0.000 1.107 366 S CB 0.000 63.401 63.200 0.335 0.000 0.593 366 S HN 0.000 nan 8.310 nan 0.000 0.517