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 3das_1_A DATA FIRST_RESID 14 DATA SEQUENCE APPAKGSVKV LRTVATGLNS PWGLAPLPGG DLLVSSRDEA TITRVDAKTG DATA SEQUENCE RKTELGEVPG VSPSGEGGLL GIALSPDYAS DHXVYAYFTS ASDNRIVRXL DATA SEQUENCE YDEKKPSGEQ LGAPDTVFRG IPKGVIHNGG RIAFGPDKXL YAGTGESGDT DATA SEQUENCE GLSQDRKSLG GKILRXTPDG EPAPGNPFPG SPVYSYGHRN VQGLAWDDKQ DATA SEQUENCE RLFASEFGQD TWDELNAIKP GDNYGWPEAE GKGGGSGFHD PVAQWSTDEA DATA SEQUENCE SPSGIAYAEG SVWXAGLRGE RLWRIPLKGT AAAADPQAFL EGEYGRLRTV DATA SEQUENCE APAGGDKLWL VTSNTDGRGD AKGGDDRILE LEVE 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.597 177.584 0.021 0.000 1.274 14 A CA 0.000 52.055 52.037 0.031 0.000 0.836 14 A CB 0.000 19.016 19.000 0.026 0.000 0.831 15 P HA 0.494 nan 4.420 nan 0.000 0.274 15 P C -2.714 174.592 177.300 0.009 0.000 1.231 15 P CA -0.813 62.290 63.100 0.005 0.000 0.790 15 P CB 0.168 31.857 31.700 -0.018 0.000 0.951 16 P HA 0.025 nan 4.420 nan 0.000 0.269 16 P C 0.530 177.843 177.300 0.022 0.000 1.215 16 P CA -0.135 62.978 63.100 0.021 0.000 0.780 16 P CB 0.595 32.313 31.700 0.030 0.000 0.898 17 A N 3.222 126.056 122.820 0.023 0.000 1.902 17 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 17 A C 0.981 178.590 177.584 0.042 0.000 1.181 17 A CA 1.442 53.493 52.037 0.023 0.000 0.623 17 A CB -0.517 18.495 19.000 0.020 0.000 0.818 17 A HN 0.430 nan 8.150 nan 0.000 0.443 18 K N 0.475 120.908 120.400 0.056 0.000 2.213 18 K HA 0.485 4.805 4.320 -0.000 0.000 0.270 18 K C 0.152 176.828 176.600 0.126 0.000 1.002 18 K CA 0.228 56.569 56.287 0.091 0.000 0.868 18 K CB 1.384 33.928 32.500 0.075 0.000 1.093 18 K HN 0.264 nan 8.250 nan 0.000 0.454 19 G N 0.601 109.533 108.800 0.221 0.000 2.613 19 G HA2 0.568 4.528 3.960 -0.000 0.000 0.303 19 G HA3 0.568 4.528 3.960 -0.000 0.000 0.303 19 G C -0.753 174.302 174.900 0.259 0.000 1.312 19 G CA -0.466 44.772 45.100 0.230 0.000 1.036 19 G HN 0.558 nan 8.290 nan 0.000 0.513 20 S N -2.409 113.302 115.700 0.019 0.000 2.570 20 S HA 0.687 5.157 4.470 -0.000 0.000 0.270 20 S C -1.550 172.781 174.600 -0.449 0.000 1.149 20 S CA -0.707 57.425 58.200 -0.112 0.000 0.837 20 S CB 2.018 65.217 63.200 -0.002 0.000 1.124 20 S HN 0.879 nan 8.310 nan 0.000 0.465 21 V N 1.468 121.102 119.914 -0.467 0.000 2.569 21 V HA 0.596 4.716 4.120 -0.000 0.000 0.301 21 V C -0.627 175.349 176.094 -0.197 0.000 1.044 21 V CA -0.536 61.498 62.300 -0.442 0.000 0.874 21 V CB 1.788 33.274 31.823 -0.561 0.000 1.002 21 V HN 0.977 nan 8.190 nan 0.000 0.424 22 K N 3.387 123.670 120.400 -0.195 0.000 2.323 22 K HA 0.685 5.005 4.320 -0.000 0.000 0.259 22 K C -1.079 175.442 176.600 -0.132 0.000 0.947 22 K CA -0.594 55.621 56.287 -0.119 0.000 0.819 22 K CB 2.054 34.493 32.500 -0.103 0.000 1.109 22 K HN 0.481 nan 8.250 nan 0.000 0.429 23 V N 7.120 126.990 119.914 -0.074 0.000 2.372 23 V HA 0.056 4.176 4.120 -0.000 0.000 0.261 23 V C 1.353 177.407 176.094 -0.067 0.000 1.055 23 V CA -0.081 62.170 62.300 -0.082 0.000 0.930 23 V CB 0.525 32.339 31.823 -0.015 0.000 1.031 23 V HN 0.870 nan 8.190 nan 0.000 0.479 24 L N 4.749 125.913 121.223 -0.099 0.000 2.072 24 L HA 0.098 4.437 4.340 -0.000 0.000 0.205 24 L C 1.179 178.023 176.870 -0.043 0.000 1.079 24 L CA 1.257 56.051 54.840 -0.077 0.000 0.752 24 L CB -0.140 41.856 42.059 -0.106 0.000 0.906 24 L HN 0.784 nan 8.230 nan 0.000 0.436 25 R N -2.491 117.985 120.500 -0.041 0.000 2.728 25 R HA 0.318 4.658 4.340 -0.000 0.000 0.274 25 R C -1.280 175.012 176.300 -0.013 0.000 1.032 25 R CA -0.767 55.326 56.100 -0.011 0.000 0.866 25 R CB 0.701 31.004 30.300 0.005 0.000 1.263 25 R HN -0.357 nan 8.270 nan 0.000 0.475 26 T N 1.369 115.925 114.554 0.002 0.000 2.771 26 T HA 0.240 4.590 4.350 -0.000 0.000 0.291 26 T C 0.939 175.652 174.700 0.020 0.000 0.954 26 T CA -0.565 61.535 62.100 -0.001 0.000 1.045 26 T CB 1.592 70.468 68.868 0.012 0.000 0.917 26 T HN 0.415 nan 8.240 nan 0.000 0.484 27 V N 1.856 121.788 119.914 0.030 0.000 2.575 27 V HA 0.408 4.528 4.120 -0.000 0.000 0.242 27 V C 0.974 177.064 176.094 -0.008 0.000 1.045 27 V CA 0.876 63.198 62.300 0.036 0.000 1.065 27 V CB -0.301 31.566 31.823 0.072 0.000 0.717 27 V HN 0.992 nan 8.190 nan 0.000 0.467 28 A N -0.278 122.530 122.820 -0.019 0.000 2.594 28 A HA 0.742 5.062 4.320 -0.000 0.000 0.295 28 A C -0.345 177.229 177.584 -0.016 0.000 1.071 28 A CA 0.178 52.199 52.037 -0.027 0.000 0.685 28 A CB 1.663 20.631 19.000 -0.053 0.000 1.285 28 A HN 0.269 nan 8.150 nan 0.000 0.405 29 T N -2.392 112.156 114.554 -0.009 0.000 2.864 29 T HA 0.702 5.052 4.350 -0.000 0.000 0.289 29 T C 0.789 175.488 174.700 -0.001 0.000 1.082 29 T CA 0.058 62.159 62.100 0.000 0.000 1.009 29 T CB 1.257 70.130 68.868 0.009 0.000 1.234 29 T HN 2.584 nan 8.240 nan 0.000 0.526 30 G N 0.350 109.153 108.800 0.005 0.000 2.160 30 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.251 30 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.251 30 G C -0.110 174.792 174.900 0.004 0.000 1.008 30 G CA 0.191 45.295 45.100 0.005 0.000 0.724 30 G HN 0.887 nan 8.290 nan 0.000 0.514 31 L N 0.433 121.658 121.223 0.003 0.000 2.371 31 L HA 0.364 4.704 4.340 -0.000 0.000 0.272 31 L C 0.204 177.083 176.870 0.016 0.000 1.124 31 L CA -0.889 53.954 54.840 0.004 0.000 0.816 31 L CB 0.656 42.714 42.059 -0.001 0.000 1.129 31 L HN 0.070 nan 8.230 nan 0.000 0.448 32 N N 1.477 120.189 118.700 0.020 0.000 2.426 32 N HA 0.089 4.828 4.740 -0.000 0.000 0.275 32 N C 0.203 175.742 175.510 0.049 0.000 1.019 32 N CA -0.117 52.951 53.050 0.030 0.000 0.941 32 N CB 1.574 40.075 38.487 0.023 0.000 1.123 32 N HN 0.672 nan 8.380 nan 0.000 0.486 33 S N 0.007 115.745 115.700 0.063 0.000 3.348 33 S HA -0.138 4.332 4.470 -0.000 0.000 0.366 33 S C -2.310 172.374 174.600 0.140 0.000 0.953 33 S CA -0.385 57.877 58.200 0.103 0.000 1.255 33 S CB -1.712 61.558 63.200 0.117 0.000 0.906 33 S HN 0.486 nan 8.310 nan 0.000 0.495 34 P HA 0.229 nan 4.420 nan 0.000 0.271 34 P C 0.337 177.733 177.300 0.160 0.000 1.216 34 P CA -0.161 63.002 63.100 0.106 0.000 0.776 34 P CB 0.749 32.472 31.700 0.037 0.000 0.881 35 W N 2.552 123.857 121.300 0.008 0.000 4.714 35 W HA 0.332 4.992 4.660 -0.000 0.000 0.177 35 W C 0.767 177.295 176.519 0.014 0.000 2.961 35 W CA 0.604 57.961 57.345 0.019 0.000 1.926 35 W CB 0.014 29.493 29.460 0.032 0.000 1.627 35 W HN 0.384 nan 8.180 nan 0.000 0.726 36 G N 2.075 111.192 108.800 0.529 0.000 2.415 36 G HA2 0.443 4.403 3.960 -0.000 0.000 0.269 36 G HA3 0.443 4.403 3.960 -0.000 0.000 0.269 36 G C -1.862 173.130 174.900 0.153 0.000 1.209 36 G CA -0.180 45.130 45.100 0.351 0.000 0.835 36 G HN 0.119 nan 8.290 nan 0.000 0.534 37 L N 1.681 122.964 121.223 0.100 0.000 2.439 37 L HA 0.737 5.077 4.340 -0.000 0.000 0.270 37 L C -0.178 176.704 176.870 0.021 0.000 0.972 37 L CA -0.656 54.196 54.840 0.021 0.000 0.836 37 L CB 1.991 44.047 42.059 -0.005 0.000 1.255 37 L HN 0.678 nan 8.230 nan 0.000 0.404 38 A N 6.184 128.987 122.820 -0.028 0.000 2.360 38 A HA 0.800 5.120 4.320 -0.000 0.000 0.309 38 A C -2.690 174.841 177.584 -0.087 0.000 1.311 38 A CA -1.429 50.590 52.037 -0.030 0.000 0.805 38 A CB 0.228 19.206 19.000 -0.037 0.000 1.144 38 A HN 0.516 nan 8.150 nan 0.000 0.486 39 P HA 0.203 nan 4.420 nan 0.000 0.267 39 P C -0.410 176.862 177.300 -0.046 0.000 1.209 39 P CA 0.307 63.380 63.100 -0.045 0.000 0.763 39 P CB 0.510 32.282 31.700 0.119 0.000 0.816 40 L N 6.749 127.937 121.223 -0.058 0.000 2.399 40 L HA 0.249 4.589 4.340 -0.000 0.000 0.266 40 L C -0.969 175.934 176.870 0.054 0.000 1.114 40 L CA -1.792 53.029 54.840 -0.033 0.000 0.804 40 L CB 0.594 42.660 42.059 0.012 0.000 1.146 40 L HN 0.308 nan 8.230 nan 0.000 0.451 41 P HA -0.155 nan 4.420 nan 0.000 0.216 41 P C 1.195 178.558 177.300 0.105 0.000 1.153 41 P CA 1.135 64.309 63.100 0.123 0.000 0.858 41 P CB 0.155 31.959 31.700 0.174 0.000 0.789 42 G N -2.303 106.560 108.800 0.105 0.000 2.920 42 G HA2 0.254 4.214 3.960 -0.000 0.000 0.208 42 G HA3 0.254 4.214 3.960 -0.000 0.000 0.208 42 G C 1.103 176.051 174.900 0.079 0.000 1.159 42 G CA 0.544 45.694 45.100 0.083 0.000 0.784 42 G HN 0.462 nan 8.290 nan 0.000 0.535 43 G N -0.421 108.433 108.800 0.090 0.000 2.238 43 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.217 43 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.217 43 G C 0.135 175.064 174.900 0.049 0.000 0.996 43 G CA 0.127 45.298 45.100 0.118 0.000 0.632 43 G HN 0.415 nan 8.290 nan 0.000 0.503 44 D N 0.129 120.525 120.400 -0.007 0.000 2.414 44 D HA 0.669 5.309 4.640 -0.000 0.000 0.251 44 D C 0.765 176.950 176.300 -0.191 0.000 1.252 44 D CA 0.146 54.090 54.000 -0.093 0.000 0.999 44 D CB 0.783 41.564 40.800 -0.031 0.000 1.093 44 D HN 0.306 nan 8.370 nan 0.000 0.515 45 L N 0.360 121.430 121.223 -0.255 0.000 2.386 45 L HA 0.426 4.766 4.340 -0.000 0.000 0.271 45 L C -0.597 176.153 176.870 -0.200 0.000 0.993 45 L CA -0.772 53.883 54.840 -0.307 0.000 0.819 45 L CB 1.681 43.446 42.059 -0.491 0.000 1.294 45 L HN 0.042 nan 8.230 nan 0.000 0.414 46 L N 3.296 124.414 121.223 -0.175 0.000 2.309 46 L HA 0.659 4.999 4.340 -0.000 0.000 0.282 46 L C -0.532 176.269 176.870 -0.115 0.000 1.036 46 L CA -0.738 54.009 54.840 -0.155 0.000 0.806 46 L CB 2.072 44.025 42.059 -0.178 0.000 1.220 46 L HN 0.309 nan 8.230 nan 0.000 0.429 47 V N 2.566 122.427 119.914 -0.089 0.000 2.638 47 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 47 V C -0.100 175.992 176.094 -0.004 0.000 1.052 47 V CA -0.310 61.967 62.300 -0.039 0.000 0.885 47 V CB 2.462 34.254 31.823 -0.052 0.000 0.999 47 V HN 0.898 nan 8.190 nan 0.000 0.424 48 S N 4.467 120.199 115.700 0.054 0.000 2.616 48 S HA 0.647 5.117 4.470 -0.000 0.000 0.277 48 S C -0.099 174.557 174.600 0.093 0.000 1.234 48 S CA -0.334 57.905 58.200 0.065 0.000 1.028 48 S CB 1.636 64.893 63.200 0.094 0.000 0.988 48 S HN 1.177 nan 8.310 nan 0.000 0.522 49 S N 0.848 116.583 115.700 0.059 0.000 2.433 49 S HA 0.330 4.800 4.470 -0.000 0.000 0.310 49 S C 1.003 175.641 174.600 0.064 0.000 1.097 49 S CA -0.904 57.339 58.200 0.071 0.000 1.103 49 S CB 0.887 64.106 63.200 0.033 0.000 0.992 49 S HN 0.848 nan 8.310 nan 0.000 0.469 50 R N 2.955 123.521 120.500 0.110 0.000 2.073 50 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 50 R C 0.351 176.665 176.300 0.023 0.000 1.134 50 R CA 2.065 58.194 56.100 0.049 0.000 0.952 50 R CB -0.132 30.240 30.300 0.119 0.000 0.850 50 R HN 0.651 nan 8.270 nan 0.000 0.433 51 D N -0.358 120.067 120.400 0.042 0.000 2.327 51 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 51 D C 1.286 177.590 176.300 0.005 0.000 0.989 51 D CA 0.587 54.601 54.000 0.024 0.000 0.873 51 D CB 0.245 41.066 40.800 0.036 0.000 0.955 51 D HN 0.218 nan 8.370 nan 0.000 0.515 52 E N 0.305 120.507 120.200 0.004 0.000 2.447 52 E HA 0.224 4.574 4.350 -0.000 0.000 0.195 52 E C 1.073 177.654 176.600 -0.032 0.000 1.028 52 E CA 0.394 56.787 56.400 -0.011 0.000 0.876 52 E CB 0.306 30.004 29.700 -0.004 0.000 0.885 52 E HN 0.110 nan 8.360 nan 0.000 0.500 53 A N 1.304 124.101 122.820 -0.039 0.000 2.860 53 A HA -0.188 4.132 4.320 -0.000 0.000 0.267 53 A C 0.801 178.339 177.584 -0.077 0.000 1.421 53 A CA 1.263 53.252 52.037 -0.080 0.000 0.831 53 A CB -2.572 16.355 19.000 -0.123 0.000 1.041 53 A HN 0.324 nan 8.150 nan 0.000 0.623 54 T N -1.915 112.612 114.554 -0.046 0.000 2.943 54 T HA 0.781 5.131 4.350 -0.000 0.000 0.284 54 T C -0.041 174.636 174.700 -0.039 0.000 1.015 54 T CA -0.558 61.516 62.100 -0.044 0.000 1.042 54 T CB 2.001 70.850 68.868 -0.031 0.000 1.055 54 T HN 0.647 nan 8.240 nan 0.000 0.500 55 I N 1.515 122.053 120.570 -0.054 0.000 2.404 55 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 55 I C -0.112 175.954 176.117 -0.084 0.000 0.992 55 I CA -0.732 60.527 61.300 -0.068 0.000 1.149 55 I CB 2.222 40.164 38.000 -0.096 0.000 1.315 55 I HN 0.695 nan 8.210 nan 0.000 0.446 56 T N 5.255 119.760 114.554 -0.082 0.000 2.861 56 T HA 0.392 4.742 4.350 -0.000 0.000 0.287 56 T C -0.406 174.235 174.700 -0.098 0.000 1.003 56 T CA -0.656 61.399 62.100 -0.075 0.000 0.977 56 T CB 1.824 70.662 68.868 -0.049 0.000 0.996 56 T HN 0.496 nan 8.240 nan 0.000 0.448 57 R N 2.269 122.718 120.500 -0.084 0.000 2.297 57 R HA 0.612 4.952 4.340 -0.000 0.000 0.308 57 R C -1.227 175.033 176.300 -0.067 0.000 1.029 57 R CA -0.407 55.647 56.100 -0.076 0.000 0.929 57 R CB 0.546 30.837 30.300 -0.014 0.000 1.046 57 R HN 0.409 nan 8.270 nan 0.000 0.461 58 V N 4.286 124.140 119.914 -0.100 0.000 2.384 58 V HA 0.099 4.219 4.120 -0.000 0.000 0.287 58 V C -0.434 175.597 176.094 -0.105 0.000 1.020 58 V CA -0.749 61.486 62.300 -0.108 0.000 0.850 58 V CB 1.461 33.190 31.823 -0.156 0.000 0.987 58 V HN 0.782 nan 8.190 nan 0.000 0.436 59 D N 4.006 124.368 120.400 -0.063 0.000 2.358 59 D HA 0.320 4.960 4.640 -0.000 0.000 0.258 59 D C 1.053 177.321 176.300 -0.055 0.000 1.223 59 D CA 0.507 54.481 54.000 -0.043 0.000 0.886 59 D CB 1.825 42.614 40.800 -0.017 0.000 1.120 59 D HN 0.613 nan 8.370 nan 0.000 0.482 60 A N 5.473 128.259 122.820 -0.056 0.000 1.933 60 A HA -0.183 4.136 4.320 -0.000 0.000 0.218 60 A C 2.046 179.647 177.584 0.029 0.000 1.175 60 A CA 1.081 53.098 52.037 -0.034 0.000 0.628 60 A CB -0.312 18.703 19.000 0.026 0.000 0.814 60 A HN 0.551 nan 8.150 nan 0.000 0.444 61 K N -0.450 119.965 120.400 0.025 0.000 2.007 61 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 61 K C 2.061 178.672 176.600 0.018 0.000 1.047 61 K CA 2.067 58.371 56.287 0.029 0.000 0.937 61 K CB -0.363 32.152 32.500 0.024 0.000 0.718 61 K HN 0.617 nan 8.250 nan 0.000 0.438 62 T N -4.150 110.408 114.554 0.007 0.000 3.015 62 T HA 0.202 4.552 4.350 -0.000 0.000 0.250 62 T C 1.353 176.052 174.700 -0.002 0.000 1.057 62 T CA 0.851 62.953 62.100 0.004 0.000 1.066 62 T CB 0.425 69.294 68.868 0.002 0.000 0.959 62 T HN 0.337 nan 8.240 nan 0.000 0.488 63 G N 1.887 110.679 108.800 -0.013 0.000 2.176 63 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 63 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 63 G C 0.172 175.058 174.900 -0.024 0.000 0.979 63 G CA 0.081 45.167 45.100 -0.023 0.000 0.641 63 G HN 0.813 nan 8.290 nan 0.000 0.530 64 R N 1.009 121.499 120.500 -0.017 0.000 2.522 64 R HA 0.334 4.674 4.340 -0.000 0.000 0.284 64 R C -0.068 176.220 176.300 -0.020 0.000 1.032 64 R CA 0.398 56.490 56.100 -0.013 0.000 1.049 64 R CB 0.165 30.462 30.300 -0.006 0.000 0.956 64 R HN 0.302 nan 8.270 nan 0.000 0.422 65 K N 2.709 123.099 120.400 -0.017 0.000 2.206 65 K HA 0.265 4.585 4.320 -0.000 0.000 0.264 65 K C -0.952 175.641 176.600 -0.011 0.000 0.967 65 K CA -0.572 55.702 56.287 -0.021 0.000 0.844 65 K CB 2.235 34.721 32.500 -0.023 0.000 1.099 65 K HN 0.499 nan 8.250 nan 0.000 0.441 66 T N 1.774 116.322 114.554 -0.010 0.000 2.809 66 T HA 0.130 4.480 4.350 -0.000 0.000 0.284 66 T C -0.632 174.065 174.700 -0.006 0.000 0.992 66 T CA -0.660 61.443 62.100 0.004 0.000 0.957 66 T CB 1.172 70.057 68.868 0.028 0.000 0.942 66 T HN 0.498 nan 8.240 nan 0.000 0.439 67 E N 2.877 123.074 120.200 -0.005 0.000 2.257 67 E HA 0.157 4.507 4.350 -0.000 0.000 0.278 67 E C 0.377 176.974 176.600 -0.004 0.000 1.049 67 E CA -0.497 55.895 56.400 -0.014 0.000 0.876 67 E CB 0.475 30.168 29.700 -0.012 0.000 1.035 67 E HN 0.381 nan 8.360 nan 0.000 0.419 68 L N 4.043 125.250 121.223 -0.027 0.000 2.072 68 L HA 0.184 4.524 4.340 -0.000 0.000 0.205 68 L C 1.176 178.049 176.870 0.004 0.000 1.079 68 L CA 1.780 56.615 54.840 -0.008 0.000 0.752 68 L CB -0.437 41.555 42.059 -0.112 0.000 0.906 68 L HN 0.776 nan 8.230 nan 0.000 0.436 69 G N -1.817 106.971 108.800 -0.020 0.000 2.341 69 G HA2 0.139 4.099 3.960 -0.000 0.000 0.293 69 G HA3 0.139 4.099 3.960 -0.000 0.000 0.293 69 G C -1.479 173.397 174.900 -0.039 0.000 1.298 69 G CA -0.901 44.187 45.100 -0.019 0.000 0.868 69 G HN -0.074 nan 8.290 nan 0.000 0.540 70 E N -0.497 119.676 120.200 -0.045 0.000 2.175 70 E HA 0.490 4.840 4.350 -0.000 0.000 0.278 70 E C -0.199 176.344 176.600 -0.095 0.000 0.969 70 E CA -0.731 55.628 56.400 -0.069 0.000 0.796 70 E CB 2.555 32.217 29.700 -0.063 0.000 1.104 70 E HN 0.320 nan 8.360 nan 0.000 0.395 71 V N 5.509 125.337 119.914 -0.142 0.000 2.470 71 V HA 0.113 4.233 4.120 -0.000 0.000 0.276 71 V C -1.998 173.924 176.094 -0.286 0.000 1.040 71 V CA -1.449 60.724 62.300 -0.212 0.000 1.008 71 V CB 0.151 31.799 31.823 -0.291 0.000 0.990 71 V HN 0.581 nan 8.190 nan 0.000 0.477 72 P HA 0.355 nan 4.420 nan 0.000 0.275 72 P C 0.880 178.022 177.300 -0.264 0.000 1.228 72 P CA 0.662 63.655 63.100 -0.179 0.000 0.786 72 P CB 0.977 32.628 31.700 -0.081 0.000 0.927 73 G N 0.608 109.303 108.800 -0.176 0.000 2.175 73 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 73 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 73 G C -0.017 174.825 174.900 -0.096 0.000 0.982 73 G CA -0.144 44.913 45.100 -0.070 0.000 0.641 73 G HN 0.528 nan 8.290 nan 0.000 0.527 74 V N 1.355 121.063 119.914 -0.344 0.000 2.555 74 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 74 V C 0.664 176.731 176.094 -0.045 0.000 1.044 74 V CA 0.675 62.830 62.300 -0.243 0.000 1.026 74 V CB 1.652 33.257 31.823 -0.365 0.000 0.981 74 V HN 0.317 nan 8.190 nan 0.000 0.480 75 S N 6.321 122.050 115.700 0.048 0.000 2.269 75 S HA 0.391 4.861 4.470 -0.000 0.000 0.194 75 S C -2.511 172.110 174.600 0.034 0.000 1.547 75 S CA -0.870 57.350 58.200 0.034 0.000 1.186 75 S CB 0.926 64.155 63.200 0.048 0.000 1.069 75 S HN 0.609 nan 8.310 nan 0.000 0.473 76 P HA 0.396 nan 4.420 nan 0.000 0.271 76 P C -0.544 176.768 177.300 0.020 0.000 1.216 76 P CA -0.100 63.011 63.100 0.018 0.000 0.776 76 P CB 0.855 32.560 31.700 0.009 0.000 0.881 77 S N 1.606 117.320 115.700 0.023 0.000 2.586 77 S HA 0.533 5.003 4.470 -0.000 0.000 0.296 77 S C 0.276 174.889 174.600 0.022 0.000 1.120 77 S CA 0.339 58.551 58.200 0.020 0.000 0.927 77 S CB 0.138 63.348 63.200 0.017 0.000 1.114 77 S HN 0.880 nan 8.310 nan 0.000 0.453 78 G N 4.591 113.403 108.800 0.019 0.000 2.629 78 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.313 78 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.313 78 G C 0.433 175.354 174.900 0.035 0.000 1.217 78 G CA 0.911 46.022 45.100 0.018 0.000 0.994 78 G HN 0.817 nan 8.290 nan 0.000 0.549 79 E N 1.444 121.665 120.200 0.034 0.000 2.489 79 E HA 0.339 4.689 4.350 -0.000 0.000 0.193 79 E C 1.415 178.054 176.600 0.065 0.000 1.057 79 E CA 0.210 56.652 56.400 0.069 0.000 0.866 79 E CB 0.177 29.910 29.700 0.056 0.000 0.916 79 E HN 0.654 nan 8.360 nan 0.000 0.500 80 G N 0.092 108.915 108.800 0.039 0.000 2.451 80 G HA2 0.576 4.536 3.960 -0.000 0.000 0.303 80 G HA3 0.576 4.536 3.960 -0.000 0.000 0.303 80 G C 0.088 174.994 174.900 0.009 0.000 1.166 80 G CA 0.152 45.267 45.100 0.025 0.000 0.884 80 G HN 0.221 nan 8.290 nan 0.000 0.514 81 G N -0.823 107.978 108.800 0.001 0.000 2.403 81 G HA2 0.392 4.352 3.960 -0.000 0.000 0.223 81 G HA3 0.392 4.352 3.960 -0.000 0.000 0.223 81 G C -1.497 173.404 174.900 0.001 0.000 1.287 81 G CA -0.427 44.674 45.100 0.001 0.000 0.982 81 G HN 1.243 nan 8.290 nan 0.000 0.471 82 L N 1.868 123.066 121.223 -0.042 0.000 2.315 82 L HA 0.718 5.058 4.340 -0.000 0.000 0.283 82 L C 0.388 177.142 176.870 -0.195 0.000 1.089 82 L CA -0.037 54.786 54.840 -0.028 0.000 0.833 82 L CB -0.095 41.937 42.059 -0.044 0.000 1.170 82 L HN 0.578 nan 8.230 nan 0.000 0.442 83 L N 3.459 124.521 121.223 -0.268 0.000 2.638 83 L HA 0.617 4.957 4.340 -0.000 0.000 0.205 83 L C 1.013 177.685 176.870 -0.329 0.000 1.696 83 L CA -0.440 53.864 54.840 -0.894 0.000 3.037 83 L CB -0.665 40.668 42.059 -1.210 0.000 2.844 83 L HN 0.656 nan 8.230 nan 0.000 0.836 84 G N 0.750 109.396 108.800 -0.256 0.000 2.432 84 G HA2 0.437 4.397 3.960 -0.000 0.000 0.239 84 G HA3 0.437 4.397 3.960 -0.000 0.000 0.239 84 G C -0.586 174.424 174.900 0.184 0.000 1.291 84 G CA -0.179 45.032 45.100 0.186 0.000 0.863 84 G HN 0.425 nan 8.290 nan 0.000 0.560 85 I N -0.966 119.725 120.570 0.202 0.000 2.846 85 I HA 0.920 5.090 4.170 -0.000 0.000 0.307 85 I C -0.227 176.004 176.117 0.190 0.000 1.053 85 I CA -1.450 59.963 61.300 0.189 0.000 1.050 85 I CB 2.626 40.708 38.000 0.137 0.000 1.239 85 I HN 0.694 nan 8.210 nan 0.000 0.439 86 A N 5.031 127.998 122.820 0.244 0.000 2.540 86 A HA 0.653 4.973 4.320 -0.000 0.000 0.297 86 A C -0.991 176.803 177.584 0.350 0.000 1.056 86 A CA -0.663 51.536 52.037 0.270 0.000 0.700 86 A CB 1.324 20.489 19.000 0.275 0.000 1.280 86 A HN 0.771 nan 8.150 nan 0.000 0.398 87 L N 1.626 122.972 121.223 0.205 0.000 2.426 87 L HA 0.328 4.668 4.340 -0.000 0.000 0.271 87 L C 1.367 178.320 176.870 0.139 0.000 1.169 87 L CA -0.307 54.615 54.840 0.137 0.000 0.836 87 L CB 1.157 43.130 42.059 -0.143 0.000 1.112 87 L HN 0.852 nan 8.230 nan 0.000 0.465 88 S N 2.775 118.589 115.700 0.191 0.000 2.558 88 S HA 0.039 4.509 4.470 -0.000 0.000 0.287 88 S C -1.437 172.941 174.600 -0.369 0.000 1.321 88 S CA -0.864 57.209 58.200 -0.212 0.000 1.048 88 S CB 0.714 63.990 63.200 0.125 0.000 0.844 88 S HN 0.427 nan 8.310 nan 0.000 0.512 89 P HA -0.020 nan 4.420 nan 0.000 0.219 89 P C -0.011 177.199 177.300 -0.150 0.000 1.146 89 P CA 1.058 63.939 63.100 -0.364 0.000 0.808 89 P CB 0.073 31.543 31.700 -0.383 0.000 0.779 90 D N -2.631 117.694 120.400 -0.124 0.000 2.525 90 D HA 0.040 4.680 4.640 -0.000 0.000 0.229 90 D C 1.122 177.404 176.300 -0.030 0.000 1.202 90 D CA -0.431 53.531 54.000 -0.065 0.000 0.828 90 D CB -0.510 40.239 40.800 -0.085 0.000 1.008 90 D HN 0.165 nan 8.370 nan 0.000 0.493 91 Y N 2.419 122.681 120.300 -0.064 0.000 2.139 91 Y HA -0.337 4.213 4.550 -0.000 0.000 0.282 91 Y C 2.231 178.145 175.900 0.022 0.000 1.179 91 Y CA 2.158 60.261 58.100 0.005 0.000 1.161 91 Y CB -0.039 38.457 38.460 0.060 0.000 0.970 91 Y HN 0.083 nan 8.280 nan 0.000 0.511 92 A N -0.852 121.968 122.820 0.001 0.000 1.986 92 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 92 A C 2.321 179.811 177.584 -0.158 0.000 1.171 92 A CA 2.333 54.340 52.037 -0.049 0.000 0.640 92 A CB -0.931 18.100 19.000 0.052 0.000 0.811 92 A HN 0.545 nan 8.150 nan 0.000 0.451 93 S N -0.362 115.200 115.700 -0.231 0.000 2.460 93 S HA -0.022 4.448 4.470 -0.000 0.000 0.226 93 S C 1.483 175.654 174.600 -0.716 0.000 1.057 93 S CA 0.762 58.774 58.200 -0.313 0.000 0.948 93 S CB -0.163 62.928 63.200 -0.181 0.000 0.822 93 S HN 0.879 nan 8.310 nan 0.000 0.512 94 D N 0.241 120.279 120.400 -0.603 0.000 2.367 94 D HA 0.018 4.657 4.640 -0.000 0.000 0.207 94 D C 0.200 176.166 176.300 -0.556 0.000 1.034 94 D CA 0.140 53.809 54.000 -0.552 0.000 0.861 94 D CB -0.369 40.305 40.800 -0.210 0.000 0.943 94 D HN 0.340 nan 8.370 nan 0.000 0.515 98 Y N 2.349 122.790 120.300 0.235 0.000 2.352 98 Y HA 0.816 5.366 4.550 -0.000 0.000 0.326 98 Y C 0.550 176.566 175.900 0.194 0.000 1.166 98 Y CA -0.138 58.103 58.100 0.234 0.000 1.182 98 Y CB 2.066 40.710 38.460 0.308 0.000 1.216 98 Y HN 0.862 nan 8.280 nan 0.000 0.474 99 A N 2.962 125.973 122.820 0.319 0.000 2.455 99 A HA 0.506 4.826 4.320 -0.000 0.000 0.300 99 A C -2.269 175.503 177.584 0.314 0.000 1.040 99 A CA -0.628 51.586 52.037 0.295 0.000 0.697 99 A CB 0.747 19.907 19.000 0.267 0.000 1.265 99 A HN 0.785 nan 8.150 nan 0.000 0.407 100 Y N 2.719 123.090 120.300 0.118 0.000 2.328 100 Y HA 0.666 5.216 4.550 -0.000 0.000 0.337 100 Y C -0.845 175.080 175.900 0.042 0.000 1.008 100 Y CA -0.722 57.383 58.100 0.007 0.000 1.129 100 Y CB 0.919 39.357 38.460 -0.037 0.000 1.185 100 Y HN 0.793 nan 8.280 nan 0.000 0.476 101 F N 1.300 121.251 119.950 0.002 0.000 2.645 101 F HA 0.585 5.112 4.527 0.000 0.000 0.310 101 F C -1.396 174.361 175.800 -0.072 0.000 1.102 101 F CA -1.246 56.753 58.000 -0.002 0.000 0.952 101 F CB 0.946 39.929 39.000 -0.028 0.000 1.326 101 F HN 0.217 nan 8.300 nan 0.000 0.456 102 T N 2.219 116.909 114.554 0.227 0.000 2.749 102 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 102 T C 0.209 175.069 174.700 0.267 0.000 0.936 102 T CA -0.241 61.935 62.100 0.127 0.000 1.060 102 T CB 0.586 69.513 68.868 0.099 0.000 0.904 102 T HN 0.873 nan 8.240 nan 0.000 0.500 103 S N 2.525 118.313 115.700 0.146 0.000 2.690 103 S HA 0.677 5.147 4.470 -0.000 0.000 0.285 103 S C 1.899 176.552 174.600 0.089 0.000 1.135 103 S CA -0.368 57.951 58.200 0.199 0.000 1.020 103 S CB 0.648 63.929 63.200 0.134 0.000 1.159 103 S HN 0.642 nan 8.310 nan 0.000 0.534 104 A N 0.698 123.560 122.820 0.071 0.000 1.972 104 A HA 0.011 4.330 4.320 -0.000 0.000 0.219 104 A C 2.219 179.814 177.584 0.019 0.000 1.169 104 A CA 2.034 54.093 52.037 0.037 0.000 0.635 104 A CB -1.219 17.799 19.000 0.029 0.000 0.810 104 A HN 1.300 nan 8.150 nan 0.000 0.446 105 S N -1.649 114.054 115.700 0.006 0.000 2.549 105 S HA 0.297 4.767 4.470 -0.000 0.000 0.225 105 S C 0.173 174.757 174.600 -0.026 0.000 1.039 105 S CA 0.444 58.637 58.200 -0.011 0.000 0.942 105 S CB 0.081 63.268 63.200 -0.021 0.000 0.881 105 S HN 0.656 nan 8.310 nan 0.000 0.503 106 D N -0.126 120.249 120.400 -0.042 0.000 2.851 106 D HA 0.302 4.941 4.640 -0.000 0.000 0.339 106 D C -1.754 174.482 176.300 -0.107 0.000 1.347 106 D CA -0.714 53.244 54.000 -0.070 0.000 0.888 106 D CB -0.237 40.498 40.800 -0.108 0.000 1.431 106 D HN -0.042 nan 8.370 nan 0.000 0.509 107 N N -0.485 118.124 118.700 -0.151 0.000 2.456 107 N HA 0.637 5.377 4.740 -0.000 0.000 0.296 107 N C -0.419 174.795 175.510 -0.493 0.000 1.102 107 N CA -0.460 52.395 53.050 -0.326 0.000 0.924 107 N CB 2.046 40.382 38.487 -0.252 0.000 1.186 107 N HN 0.513 nan 8.380 nan 0.000 0.492 108 R N 0.050 120.088 120.500 -0.771 0.000 2.752 108 R HA 0.631 4.971 4.340 -0.000 0.000 0.271 108 R C -1.389 174.506 176.300 -0.675 0.000 1.026 108 R CA -0.770 54.953 56.100 -0.628 0.000 0.901 108 R CB 0.987 30.945 30.300 -0.569 0.000 1.243 108 R HN 0.347 nan 8.270 nan 0.000 0.463 109 I N 1.801 122.196 120.570 -0.291 0.000 2.465 109 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 109 I C -0.184 175.937 176.117 0.007 0.000 1.014 109 I CA -1.177 60.071 61.300 -0.087 0.000 1.093 109 I CB 2.149 40.200 38.000 0.085 0.000 1.267 109 I HN 0.582 nan 8.210 nan 0.000 0.431 110 V N 3.473 123.435 119.914 0.079 0.000 3.126 110 V HA 0.792 4.912 4.120 -0.000 0.000 0.314 110 V C -0.577 175.512 176.094 -0.008 0.000 1.138 110 V CA -0.768 61.582 62.300 0.084 0.000 1.034 110 V CB 2.075 34.013 31.823 0.191 0.000 1.075 110 V HN 0.949 nan 8.190 nan 0.000 0.442 114 Y N 4.772 125.144 120.300 0.119 0.000 2.341 114 Y HA 0.576 5.126 4.550 -0.000 0.000 0.340 114 Y C -0.671 175.254 175.900 0.042 0.000 0.997 114 Y CA -0.662 57.502 58.100 0.106 0.000 1.149 114 Y CB 1.058 39.634 38.460 0.193 0.000 1.171 114 Y HN 0.614 nan 8.280 nan 0.000 0.494 115 D N 5.509 125.869 120.400 -0.066 0.000 2.440 115 D HA 0.123 4.763 4.640 -0.000 0.000 0.252 115 D C 0.474 176.601 176.300 -0.288 0.000 1.180 115 D CA -0.336 53.493 54.000 -0.286 0.000 0.894 115 D CB 0.802 41.528 40.800 -0.123 0.000 1.111 115 D HN 0.821 nan 8.370 nan 0.000 0.544 116 E N 2.304 122.175 120.200 -0.548 0.000 2.478 116 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 116 E C 0.607 177.141 176.600 -0.109 0.000 1.046 116 E CA 0.544 56.792 56.400 -0.253 0.000 0.870 116 E CB 0.139 29.673 29.700 -0.276 0.000 0.818 116 E HN 0.327 nan 8.360 nan 0.000 0.527 117 K N 0.613 120.931 120.400 -0.136 0.000 2.418 117 K HA 0.075 4.395 4.320 -0.000 0.000 0.195 117 K C 0.542 177.115 176.600 -0.046 0.000 1.035 117 K CA 0.163 56.400 56.287 -0.083 0.000 1.003 117 K CB 0.294 32.735 32.500 -0.098 0.000 0.793 117 K HN -0.050 nan 8.250 nan 0.000 0.494 118 K N 1.438 121.818 120.400 -0.032 0.000 2.107 118 K HA 0.214 4.534 4.320 -0.000 0.000 0.251 118 K C -2.533 174.073 176.600 0.011 0.000 1.012 118 K CA -2.118 54.166 56.287 -0.006 0.000 0.920 118 K CB 0.191 32.696 32.500 0.009 0.000 1.033 118 K HN -0.201 nan 8.250 nan 0.000 0.478 119 P HA -0.030 nan 4.420 nan 0.000 0.269 119 P C -0.453 176.862 177.300 0.025 0.000 1.215 119 P CA -0.103 63.005 63.100 0.014 0.000 0.780 119 P CB 0.331 32.036 31.700 0.008 0.000 0.898 120 S N 1.169 116.884 115.700 0.025 0.000 2.563 120 S HA 0.296 4.766 4.470 -0.000 0.000 0.294 120 S C 1.373 175.985 174.600 0.019 0.000 1.279 120 S CA 0.405 58.622 58.200 0.028 0.000 1.069 120 S CB -0.750 62.462 63.200 0.020 0.000 0.828 120 S HN 1.006 nan 8.310 nan 0.000 0.497 121 G N 2.223 111.035 108.800 0.020 0.000 2.241 121 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 121 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 121 G C 0.287 175.195 174.900 0.015 0.000 0.998 121 G CA 0.202 45.308 45.100 0.010 0.000 0.621 121 G HN 0.685 nan 8.290 nan 0.000 0.519 122 E N 0.055 120.270 120.200 0.026 0.000 2.734 122 E HA 0.211 4.560 4.350 -0.000 0.000 0.211 122 E C 1.614 178.244 176.600 0.050 0.000 0.991 122 E CA -0.036 56.381 56.400 0.028 0.000 1.065 122 E CB 0.353 30.064 29.700 0.018 0.000 1.047 122 E HN 0.722 nan 8.360 nan 0.000 0.470 123 Q N -0.015 119.834 119.800 0.081 0.000 2.425 123 Q HA 0.204 4.544 4.340 -0.000 0.000 0.204 123 Q C 0.288 176.405 176.000 0.194 0.000 0.933 123 Q CA 0.379 56.274 55.803 0.154 0.000 0.939 123 Q CB 0.691 29.581 28.738 0.254 0.000 1.044 123 Q HN 0.136 nan 8.270 nan 0.000 0.513 124 L N 0.818 122.108 121.223 0.112 0.000 2.287 124 L HA 0.444 4.784 4.340 -0.000 0.000 0.287 124 L C 0.594 177.503 176.870 0.065 0.000 1.022 124 L CA -0.935 53.964 54.840 0.098 0.000 0.814 124 L CB 1.435 43.522 42.059 0.046 0.000 1.217 124 L HN -0.006 nan 8.230 nan 0.000 0.420 125 G N 1.872 110.714 108.800 0.071 0.000 2.667 125 G HA2 0.416 4.376 3.960 -0.000 0.000 0.250 125 G HA3 0.416 4.376 3.960 -0.000 0.000 0.250 125 G C 0.112 175.031 174.900 0.032 0.000 1.212 125 G CA -0.271 44.857 45.100 0.046 0.000 0.874 125 G HN 0.786 nan 8.290 nan 0.000 0.561 126 A N 1.650 124.484 122.820 0.023 0.000 2.546 126 A HA 0.447 4.767 4.320 -0.000 0.000 0.243 126 A C -1.459 176.138 177.584 0.022 0.000 1.063 126 A CA -0.652 51.396 52.037 0.018 0.000 0.757 126 A CB -0.226 18.783 19.000 0.015 0.000 0.991 126 A HN 0.556 nan 8.150 nan 0.000 0.503 127 P HA 0.153 nan 4.420 nan 0.000 0.271 127 P C -0.952 176.368 177.300 0.033 0.000 1.216 127 P CA -0.116 63.008 63.100 0.039 0.000 0.776 127 P CB 0.772 32.520 31.700 0.081 0.000 0.881 128 D N 1.736 122.144 120.400 0.013 0.000 2.317 128 D HA 0.151 4.791 4.640 -0.000 0.000 0.234 128 D C -0.545 175.767 176.300 0.020 0.000 1.112 128 D CA -0.216 53.790 54.000 0.010 0.000 0.840 128 D CB 0.353 41.148 40.800 -0.009 0.000 1.078 128 D HN 0.068 nan 8.370 nan 0.000 0.486 129 T N 3.449 118.020 114.554 0.029 0.000 2.761 129 T HA 0.177 4.527 4.350 -0.000 0.000 0.296 129 T C 1.503 176.228 174.700 0.041 0.000 0.934 129 T CA -0.468 61.648 62.100 0.026 0.000 1.091 129 T CB 1.213 70.082 68.868 0.002 0.000 0.896 129 T HN 0.373 nan 8.240 nan 0.000 0.515 130 V N 1.977 121.940 119.914 0.082 0.000 3.125 130 V HA 0.548 4.668 4.120 -0.000 0.000 0.249 130 V C 0.000 176.227 176.094 0.222 0.000 1.113 130 V CA 0.402 62.794 62.300 0.152 0.000 1.106 130 V CB -0.223 31.738 31.823 0.230 0.000 0.768 130 V HN 0.661 nan 8.190 nan 0.000 0.468 131 F N 1.877 121.810 119.950 -0.028 0.000 2.622 131 F HA 0.737 5.264 4.527 -0.000 0.000 0.318 131 F C -0.482 175.242 175.800 -0.126 0.000 1.135 131 F CA -1.040 56.926 58.000 -0.057 0.000 1.015 131 F CB 1.375 40.349 39.000 -0.043 0.000 1.275 131 F HN 0.352 nan 8.300 nan 0.000 0.457 132 R N 2.835 122.957 120.500 -0.629 0.000 2.922 132 R HA 0.867 5.207 4.340 -0.000 0.000 0.256 132 R C 0.166 176.138 176.300 -0.548 0.000 1.138 132 R CA -0.709 55.120 56.100 -0.450 0.000 0.995 132 R CB 1.555 31.682 30.300 -0.288 0.000 1.226 132 R HN 1.239 nan 8.270 nan 0.000 0.481 133 G N 0.102 108.722 108.800 -0.300 0.000 2.176 133 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.232 133 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.232 133 G C -0.032 174.810 174.900 -0.097 0.000 0.986 133 G CA 0.028 45.005 45.100 -0.205 0.000 0.643 133 G HN 0.456 nan 8.290 nan 0.000 0.522 134 I N 2.353 122.889 120.570 -0.056 0.000 2.556 134 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 134 I C -1.592 174.541 176.117 0.027 0.000 1.114 134 I CA -1.831 59.498 61.300 0.049 0.000 1.418 134 I CB 0.705 38.754 38.000 0.081 0.000 1.394 134 I HN -0.109 nan 8.210 nan 0.000 0.552 135 P HA -0.010 nan 4.420 nan 0.000 0.265 135 P C -1.166 176.177 177.300 0.070 0.000 1.187 135 P CA 0.063 63.200 63.100 0.062 0.000 0.766 135 P CB 0.358 32.112 31.700 0.089 0.000 0.820 136 K N 1.375 121.805 120.400 0.050 0.000 2.340 136 K HA 0.907 5.227 4.320 -0.000 0.000 0.244 136 K C -0.384 176.246 176.600 0.050 0.000 0.973 136 K CA -0.987 55.333 56.287 0.054 0.000 0.828 136 K CB 2.141 34.660 32.500 0.031 0.000 1.226 136 K HN 0.501 nan 8.250 nan 0.000 0.437 137 G N -0.211 108.617 108.800 0.048 0.000 2.606 137 G HA2 0.304 4.264 3.960 -0.000 0.000 0.300 137 G HA3 0.304 4.264 3.960 -0.000 0.000 0.300 137 G C 0.076 174.985 174.900 0.014 0.000 1.360 137 G CA -0.719 44.396 45.100 0.025 0.000 0.783 137 G HN 0.287 nan 8.290 nan 0.000 0.484 138 V N 0.084 119.994 119.914 -0.007 0.000 2.759 138 V HA 0.106 4.226 4.120 -0.000 0.000 0.256 138 V C 1.224 177.298 176.094 -0.034 0.000 1.080 138 V CA 1.897 64.188 62.300 -0.015 0.000 1.101 138 V CB -1.494 30.316 31.823 -0.022 0.000 0.698 138 V HN 0.600 nan 8.190 nan 0.000 0.477 139 I N -4.188 116.338 120.570 -0.073 0.000 3.042 139 I HA 0.574 4.744 4.170 -0.000 0.000 0.310 139 I C -0.042 176.056 176.117 -0.032 0.000 1.117 139 I CA -1.029 60.192 61.300 -0.131 0.000 1.003 139 I CB 1.691 39.463 38.000 -0.380 0.000 1.228 139 I HN 0.186 nan 8.210 nan 0.000 0.443 140 H N 1.881 120.936 119.070 -0.025 0.000 2.827 140 H HA -0.114 4.442 4.556 -0.000 0.000 0.330 140 H C -0.328 175.031 175.328 0.053 0.000 1.236 140 H CA 0.343 56.390 56.048 -0.002 0.000 1.165 140 H CB -1.324 28.445 29.762 0.011 0.000 1.532 140 H HN 0.675 nan 8.280 nan 0.000 0.434 141 N N 0.576 119.380 118.700 0.173 0.000 2.236 141 N HA 0.091 4.831 4.740 -0.000 0.000 0.196 141 N C 1.649 177.249 175.510 0.150 0.000 1.114 141 N CA 0.885 54.036 53.050 0.169 0.000 0.859 141 N CB 1.071 39.642 38.487 0.141 0.000 0.982 141 N HN 0.729 nan 8.380 nan 0.000 0.493 142 G N 1.143 110.010 108.800 0.111 0.000 2.611 142 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.301 142 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.301 142 G C 0.635 175.460 174.900 -0.125 0.000 1.233 142 G CA 0.829 45.950 45.100 0.036 0.000 0.993 142 G HN 0.754 nan 8.290 nan 0.000 0.553 143 G N -2.305 106.137 108.800 -0.596 0.000 2.367 143 G HA2 0.139 4.099 3.960 -0.000 0.000 0.181 143 G HA3 0.139 4.099 3.960 -0.000 0.000 0.181 143 G C 0.339 174.851 174.900 -0.648 0.000 1.000 143 G CA 0.860 45.208 45.100 -1.255 0.000 0.693 143 G HN 1.321 nan 8.290 nan 0.000 0.480 144 R N 1.659 122.098 120.500 -0.100 0.000 2.298 144 R HA 0.656 4.996 4.340 -0.000 0.000 0.310 144 R C 0.605 176.887 176.300 -0.029 0.000 1.068 144 R CA -0.329 55.828 56.100 0.095 0.000 0.957 144 R CB 0.015 30.381 30.300 0.110 0.000 1.003 144 R HN 0.647 nan 8.270 nan 0.000 0.454 145 I N 0.479 121.071 120.570 0.038 0.000 2.740 145 I HA 0.943 5.113 4.170 -0.000 0.000 0.303 145 I C -0.878 175.267 176.117 0.045 0.000 1.044 145 I CA -1.137 60.178 61.300 0.026 0.000 1.064 145 I CB 2.602 40.623 38.000 0.036 0.000 1.249 145 I HN 0.651 nan 8.210 nan 0.000 0.433 146 A N 3.593 126.420 122.820 0.011 0.000 2.594 146 A HA 0.719 5.039 4.320 -0.000 0.000 0.296 146 A C -1.671 175.897 177.584 -0.027 0.000 1.061 146 A CA -0.477 51.618 52.037 0.098 0.000 0.689 146 A CB 0.999 20.188 19.000 0.315 0.000 1.280 146 A HN 0.612 nan 8.150 nan 0.000 0.406 147 F N 1.471 121.444 119.950 0.038 0.000 2.404 147 F HA 0.525 5.052 4.527 -0.000 0.000 0.345 147 F C 1.374 176.928 175.800 -0.409 0.000 1.110 147 F CA 0.661 58.612 58.000 -0.081 0.000 1.130 147 F CB 1.668 40.587 39.000 -0.135 0.000 1.129 147 F HN 0.770 nan 8.300 nan 0.000 0.500 148 G N 3.073 111.627 108.800 -0.410 0.000 2.616 148 G HA2 0.267 4.227 3.960 -0.000 0.000 0.268 148 G HA3 0.267 4.227 3.960 -0.000 0.000 0.268 148 G C -1.794 172.654 174.900 -0.753 0.000 1.213 148 G CA -1.175 43.111 45.100 -1.358 0.000 0.926 148 G HN 0.439 nan 8.290 nan 0.000 0.523 149 P HA -0.056 nan 4.420 nan 0.000 0.228 149 P C 0.683 177.852 177.300 -0.218 0.000 1.151 149 P CA 1.127 63.981 63.100 -0.409 0.000 0.770 149 P CB 0.135 31.619 31.700 -0.360 0.000 0.786 150 D N -1.319 118.973 120.400 -0.180 0.000 2.340 150 D HA 0.010 4.650 4.640 -0.000 0.000 0.220 150 D C 0.359 176.648 176.300 -0.019 0.000 1.039 150 D CA -0.224 53.745 54.000 -0.052 0.000 0.866 150 D CB -0.370 40.442 40.800 0.019 0.000 0.913 150 D HN 0.070 nan 8.370 nan 0.000 0.523 154 Y N 3.229 123.352 120.300 -0.295 0.000 2.409 154 Y HA 0.881 5.431 4.550 -0.000 0.000 0.339 154 Y C 0.398 176.209 175.900 -0.149 0.000 1.033 154 Y CA -0.275 57.727 58.100 -0.163 0.000 1.094 154 Y CB 2.374 40.831 38.460 -0.005 0.000 1.210 154 Y HN 0.811 nan 8.280 nan 0.000 0.456 155 A N 1.541 124.370 122.820 0.014 0.000 2.408 155 A HA 0.682 5.002 4.320 -0.000 0.000 0.295 155 A C -0.399 177.195 177.584 0.016 0.000 1.040 155 A CA -0.536 51.516 52.037 0.024 0.000 0.707 155 A CB 0.711 19.762 19.000 0.085 0.000 1.235 155 A HN 0.889 nan 8.150 nan 0.000 0.418 156 G N 1.387 110.161 108.800 -0.042 0.000 2.353 156 G HA2 0.524 4.484 3.960 -0.000 0.000 0.284 156 G HA3 0.524 4.484 3.960 -0.000 0.000 0.284 156 G C 0.258 175.147 174.900 -0.018 0.000 1.172 156 G CA 0.520 45.583 45.100 -0.061 0.000 0.854 156 G HN 1.234 nan 8.290 nan 0.000 0.485 157 T N -0.323 114.269 114.554 0.063 0.000 2.905 157 T HA 0.846 5.196 4.350 -0.000 0.000 0.283 157 T C 0.370 175.142 174.700 0.121 0.000 1.031 157 T CA -0.252 61.936 62.100 0.147 0.000 1.002 157 T CB 2.093 71.095 68.868 0.224 0.000 1.200 157 T HN 0.908 nan 8.240 nan 0.000 0.560 158 G N -0.331 108.563 108.800 0.156 0.000 2.630 158 G HA2 0.526 4.486 3.960 -0.000 0.000 0.296 158 G HA3 0.526 4.486 3.960 -0.000 0.000 0.296 158 G C -0.278 174.737 174.900 0.192 0.000 1.285 158 G CA -0.898 44.286 45.100 0.140 0.000 0.958 158 G HN 0.763 nan 8.290 nan 0.000 0.479 159 E N -0.707 119.624 120.200 0.218 0.000 2.445 159 E HA 0.138 4.488 4.350 -0.000 0.000 0.189 159 E C 1.201 177.945 176.600 0.239 0.000 1.069 159 E CA 0.627 57.179 56.400 0.253 0.000 0.871 159 E CB 0.121 30.013 29.700 0.321 0.000 0.991 159 E HN 1.107 nan 8.360 nan 0.000 0.481 160 S N -1.686 114.155 115.700 0.236 0.000 3.358 160 S HA -0.258 4.212 4.470 -0.000 0.000 0.309 160 S C 1.477 176.130 174.600 0.089 0.000 1.247 160 S CA 1.259 59.549 58.200 0.151 0.000 0.961 160 S CB -2.381 60.885 63.200 0.111 0.000 1.074 160 S HN 1.624 nan 8.310 nan 0.000 0.625 161 G N 0.032 108.917 108.800 0.142 0.000 2.175 161 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 161 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 161 G C -0.361 174.624 174.900 0.141 0.000 0.982 161 G CA 0.438 45.577 45.100 0.065 0.000 0.641 161 G HN 1.187 nan 8.290 nan 0.000 0.527 162 D N 1.205 121.708 120.400 0.171 0.000 2.473 162 D HA 0.498 5.138 4.640 -0.000 0.000 0.226 162 D C 1.872 178.289 176.300 0.195 0.000 1.089 162 D CA 0.395 54.483 54.000 0.146 0.000 0.883 162 D CB 0.651 41.515 40.800 0.108 0.000 1.029 162 D HN 0.221 nan 8.370 nan 0.000 0.517 163 T N 0.053 114.720 114.554 0.188 0.000 2.977 163 T HA -0.048 4.301 4.350 -0.000 0.000 0.271 163 T C 1.842 176.584 174.700 0.070 0.000 1.105 163 T CA 0.814 63.019 62.100 0.176 0.000 1.116 163 T CB -0.155 68.719 68.868 0.009 0.000 0.878 163 T HN 0.316 nan 8.240 nan 0.000 0.509 164 G N 0.935 109.774 108.800 0.065 0.000 2.679 164 G HA2 0.133 4.093 3.960 -0.000 0.000 0.212 164 G HA3 0.133 4.093 3.960 -0.000 0.000 0.212 164 G C 1.375 176.324 174.900 0.082 0.000 1.137 164 G CA 0.188 45.316 45.100 0.048 0.000 0.787 164 G HN 0.542 nan 8.290 nan 0.000 0.534 165 L N 0.336 121.634 121.223 0.125 0.000 2.162 165 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 165 L C 3.005 179.981 176.870 0.178 0.000 1.086 165 L CA 0.686 55.610 54.840 0.140 0.000 0.778 165 L CB -0.380 41.772 42.059 0.155 0.000 0.928 165 L HN 0.120 nan 8.230 nan 0.000 0.446 166 S N -0.241 115.595 115.700 0.227 0.000 2.370 166 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 166 S C 1.889 176.666 174.600 0.295 0.000 1.033 166 S CA 1.161 59.532 58.200 0.285 0.000 1.011 166 S CB -0.173 63.255 63.200 0.380 0.000 0.852 166 S HN 0.423 nan 8.310 nan 0.000 0.457 167 Q N 0.792 120.729 119.800 0.229 0.000 2.435 167 Q HA 0.097 4.436 4.340 -0.000 0.000 0.207 167 Q C 0.068 176.196 176.000 0.213 0.000 0.956 167 Q CA 0.397 56.378 55.803 0.295 0.000 0.917 167 Q CB -0.353 28.496 28.738 0.185 0.000 0.997 167 Q HN 0.398 nan 8.270 nan 0.000 0.497 168 D N 0.644 121.117 120.400 0.122 0.000 2.365 168 D HA 0.063 4.703 4.640 -0.000 0.000 0.237 168 D C 0.642 176.916 176.300 -0.042 0.000 1.190 168 D CA -0.067 53.947 54.000 0.023 0.000 0.867 168 D CB 0.518 41.340 40.800 0.038 0.000 1.050 168 D HN -0.062 nan 8.370 nan 0.000 0.491 169 R N 2.518 122.892 120.500 -0.210 0.000 2.241 169 R HA -0.055 4.285 4.340 -0.000 0.000 0.224 169 R C 1.369 177.580 176.300 -0.149 0.000 1.101 169 R CA 0.877 56.779 56.100 -0.330 0.000 0.995 169 R CB 0.317 30.213 30.300 -0.673 0.000 0.870 169 R HN 0.377 nan 8.270 nan 0.000 0.463 170 K N -0.101 120.246 120.400 -0.087 0.000 2.400 170 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 170 K C 0.650 177.261 176.600 0.020 0.000 1.033 170 K CA 0.112 56.381 56.287 -0.030 0.000 1.021 170 K CB 0.526 33.005 32.500 -0.034 0.000 0.808 170 K HN -0.094 nan 8.250 nan 0.000 0.505 171 S N 0.777 116.500 115.700 0.039 0.000 2.508 171 S HA 0.268 4.738 4.470 -0.000 0.000 0.284 171 S C 0.864 175.537 174.600 0.120 0.000 1.192 171 S CA -0.675 57.571 58.200 0.077 0.000 1.070 171 S CB 0.779 64.032 63.200 0.087 0.000 1.004 171 S HN 0.143 nan 8.310 nan 0.000 0.493 172 L N 3.940 125.246 121.223 0.137 0.000 2.552 172 L HA 0.238 4.578 4.340 -0.000 0.000 0.227 172 L C 1.568 178.554 176.870 0.193 0.000 1.146 172 L CA -0.001 54.950 54.840 0.186 0.000 0.858 172 L CB -0.681 41.512 42.059 0.223 0.000 0.969 172 L HN 0.724 nan 8.230 nan 0.000 0.451 173 G N -0.732 108.173 108.800 0.175 0.000 2.415 173 G HA2 0.397 4.357 3.960 -0.000 0.000 0.269 173 G HA3 0.397 4.357 3.960 -0.000 0.000 0.269 173 G C 0.873 175.909 174.900 0.226 0.000 1.209 173 G CA 0.271 45.485 45.100 0.191 0.000 0.835 173 G HN 0.278 nan 8.290 nan 0.000 0.534 174 G N 0.743 109.685 108.800 0.237 0.000 2.256 174 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.272 174 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.272 174 G C 0.203 175.317 174.900 0.357 0.000 1.076 174 G CA 0.448 45.717 45.100 0.282 0.000 0.882 174 G HN 0.710 nan 8.290 nan 0.000 0.497 175 K N -0.825 119.768 120.400 0.320 0.000 2.433 175 K HA 0.707 5.027 4.320 -0.000 0.000 0.252 175 K C -0.081 176.655 176.600 0.226 0.000 1.015 175 K CA -1.004 55.513 56.287 0.383 0.000 0.860 175 K CB 2.000 34.684 32.500 0.307 0.000 1.359 175 K HN 0.161 nan 8.250 nan 0.000 0.452 176 I N 2.404 123.114 120.570 0.233 0.000 2.378 176 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 176 I C -0.252 175.977 176.117 0.187 0.000 0.992 176 I CA -0.789 60.576 61.300 0.109 0.000 1.154 176 I CB 1.019 39.043 38.000 0.040 0.000 1.315 176 I HN 0.168 nan 8.210 nan 0.000 0.448 177 L N 6.353 127.619 121.223 0.072 0.000 2.334 177 L HA 0.651 4.991 4.340 -0.000 0.000 0.275 177 L C -0.010 176.737 176.870 -0.205 0.000 1.036 177 L CA -0.646 54.178 54.840 -0.027 0.000 0.807 177 L CB 1.718 43.688 42.059 -0.147 0.000 1.231 177 L HN 0.624 nan 8.230 nan 0.000 0.438 181 P HA 0.042 nan 4.420 nan 0.000 0.223 181 P C 0.614 178.105 177.300 0.319 0.000 1.144 181 P CA 0.897 64.162 63.100 0.275 0.000 0.783 181 P CB -0.028 31.829 31.700 0.262 0.000 0.771 182 D N -2.076 118.445 120.400 0.203 0.000 2.340 182 D HA 0.142 4.782 4.640 -0.000 0.000 0.220 182 D C 1.588 177.991 176.300 0.173 0.000 1.039 182 D CA 0.840 54.947 54.000 0.178 0.000 0.866 182 D CB -0.284 40.589 40.800 0.121 0.000 0.913 182 D HN 0.114 nan 8.370 nan 0.000 0.523 183 G N 0.556 109.459 108.800 0.171 0.000 2.157 183 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.239 183 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.239 183 G C 0.187 175.218 174.900 0.219 0.000 0.982 183 G CA -0.286 44.944 45.100 0.216 0.000 0.650 183 G HN 0.178 nan 8.290 nan 0.000 0.527 184 E N 0.903 121.180 120.200 0.129 0.000 2.319 184 E HA 0.411 4.761 4.350 -0.000 0.000 0.268 184 E C -2.279 174.363 176.600 0.070 0.000 1.050 184 E CA -2.015 54.451 56.400 0.110 0.000 0.878 184 E CB 0.580 30.327 29.700 0.079 0.000 1.066 184 E HN 0.111 nan 8.360 nan 0.000 0.406 185 P HA -0.033 nan 4.420 nan 0.000 0.262 185 P C -0.834 176.475 177.300 0.016 0.000 1.182 185 P CA 0.295 63.423 63.100 0.046 0.000 0.761 185 P CB 0.366 32.111 31.700 0.074 0.000 0.795 186 A N 6.155 128.960 122.820 -0.025 0.000 2.488 186 A HA 0.324 4.643 4.320 -0.000 0.000 0.249 186 A C -2.031 175.556 177.584 0.005 0.000 1.083 186 A CA -1.103 50.914 52.037 -0.032 0.000 0.768 186 A CB -1.052 17.889 19.000 -0.099 0.000 1.017 186 A HN 0.397 nan 8.150 nan 0.000 0.496 187 P HA 0.251 nan 4.420 nan 0.000 0.265 187 P C 1.055 178.373 177.300 0.029 0.000 1.193 187 P CA 1.765 64.879 63.100 0.023 0.000 0.765 187 P CB 0.643 32.356 31.700 0.022 0.000 0.823 188 G N 1.466 110.284 108.800 0.031 0.000 2.176 188 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 188 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 188 G C 0.432 175.355 174.900 0.037 0.000 0.979 188 G CA -0.401 44.721 45.100 0.035 0.000 0.641 188 G HN 0.529 nan 8.290 nan 0.000 0.530 189 N N 1.212 119.934 118.700 0.037 0.000 2.374 189 N HA 0.287 5.027 4.740 -0.000 0.000 0.241 189 N C -0.295 175.152 175.510 -0.105 0.000 1.262 189 N CA -0.719 52.342 53.050 0.018 0.000 0.880 189 N CB 0.869 39.381 38.487 0.041 0.000 1.105 189 N HN 0.177 nan 8.380 nan 0.000 0.438 190 P HA -0.053 nan 4.420 nan 0.000 0.221 190 P C -0.518 176.469 177.300 -0.521 0.000 1.150 190 P CA 1.224 63.987 63.100 -0.561 0.000 0.800 190 P CB 0.202 31.286 31.700 -1.027 0.000 0.787 191 F N 0.991 120.953 119.950 0.020 0.000 2.382 191 F HA 0.429 4.955 4.527 -0.000 0.000 0.361 191 F C -2.232 173.579 175.800 0.018 0.000 1.109 191 F CA -3.094 54.910 58.000 0.007 0.000 1.031 191 F CB 1.059 40.050 39.000 -0.015 0.000 1.234 191 F HN -0.321 nan 8.300 nan 0.000 0.445 192 P HA 0.081 nan 4.420 nan 0.000 0.261 192 P C 0.818 178.180 177.300 0.103 0.000 1.183 192 P CA 0.987 64.149 63.100 0.104 0.000 0.761 192 P CB 0.586 32.334 31.700 0.079 0.000 0.785 193 G N 1.660 110.512 108.800 0.087 0.000 2.159 193 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.256 193 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.256 193 G C 0.276 175.236 174.900 0.101 0.000 0.977 193 G CA 0.234 45.382 45.100 0.081 0.000 0.652 193 G HN 0.810 nan 8.290 nan 0.000 0.531 194 S N 0.277 116.054 115.700 0.129 0.000 2.513 194 S HA 0.755 5.225 4.470 -0.000 0.000 0.299 194 S C -1.240 173.450 174.600 0.150 0.000 1.087 194 S CA -0.848 57.446 58.200 0.157 0.000 1.012 194 S CB 2.310 65.632 63.200 0.204 0.000 1.044 194 S HN 0.012 nan 8.310 nan 0.000 0.485 195 P HA 0.096 nan 4.420 nan 0.000 0.245 195 P C 0.022 177.383 177.300 0.101 0.000 1.212 195 P CA 0.088 63.233 63.100 0.076 0.000 0.774 195 P CB -0.068 31.651 31.700 0.032 0.000 0.999 196 V N 1.275 121.308 119.914 0.199 0.000 2.529 196 V HA -0.090 4.030 4.120 -0.000 0.000 0.292 196 V C 1.522 177.782 176.094 0.278 0.000 1.028 196 V CA 0.433 62.896 62.300 0.272 0.000 1.074 196 V CB -0.108 31.925 31.823 0.351 0.000 0.958 196 V HN 0.036 nan 8.190 nan 0.000 0.481 197 Y N 4.034 124.410 120.300 0.127 0.000 2.353 197 Y HA 0.189 4.739 4.550 -0.000 0.000 0.294 197 Y C 1.367 177.384 175.900 0.195 0.000 1.135 197 Y CA 0.787 58.937 58.100 0.083 0.000 1.176 197 Y CB 0.641 39.136 38.460 0.059 0.000 1.124 197 Y HN 0.727 nan 8.280 nan 0.000 0.537 198 S N -0.743 115.193 115.700 0.394 0.000 2.618 198 S HA 0.610 5.080 4.470 -0.000 0.000 0.277 198 S C -1.216 173.769 174.600 0.642 0.000 1.138 198 S CA -0.492 58.002 58.200 0.489 0.000 0.844 198 S CB 2.040 65.533 63.200 0.488 0.000 1.127 198 S HN 0.380 nan 8.310 nan 0.000 0.474 199 Y N -2.038 118.448 120.300 0.310 0.000 2.818 199 Y HA 0.796 5.346 4.550 -0.000 0.000 0.322 199 Y C 0.649 176.521 175.900 -0.046 0.000 1.323 199 Y CA -0.732 57.487 58.100 0.199 0.000 1.090 199 Y CB 0.435 39.028 38.460 0.221 0.000 1.328 199 Y HN 1.642 nan 8.280 nan 0.000 0.482 200 G N 1.142 109.946 108.800 0.007 0.000 2.225 200 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.264 200 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.264 200 G C -0.814 174.026 174.900 -0.099 0.000 1.060 200 G CA 0.186 45.227 45.100 -0.099 0.000 0.833 200 G HN 0.914 nan 8.290 nan 0.000 0.498 201 H N -1.208 117.993 119.070 0.218 0.000 2.499 201 H HA 0.455 5.010 4.556 -0.000 0.000 0.340 201 H C 1.159 176.527 175.328 0.067 0.000 1.148 201 H CA -0.222 55.896 56.048 0.116 0.000 1.215 201 H CB 1.741 31.535 29.762 0.053 0.000 1.529 201 H HN 0.272 nan 8.280 nan 0.000 0.510 202 R N 1.249 121.686 120.500 -0.105 0.000 2.055 202 R HA -0.020 4.320 4.340 -0.000 0.000 0.221 202 R C -0.340 175.767 176.300 -0.321 0.000 1.154 202 R CA 0.741 56.490 56.100 -0.585 0.000 0.975 202 R CB 0.430 29.918 30.300 -1.354 0.000 0.869 202 R HN 0.506 nan 8.270 nan 0.000 0.437 203 N N -0.464 118.098 118.700 -0.230 0.000 2.648 203 N HA 0.167 4.907 4.740 -0.000 0.000 0.272 203 N C -2.178 173.367 175.510 0.058 0.000 1.118 203 N CA -0.350 52.641 53.050 -0.100 0.000 0.973 203 N CB 2.264 40.580 38.487 -0.284 0.000 1.565 203 N HN -0.065 nan 8.380 nan 0.000 0.542 204 V N 4.046 123.978 119.914 0.030 0.000 2.378 204 V HA 0.421 4.541 4.120 -0.000 0.000 0.288 204 V C 0.294 176.402 176.094 0.023 0.000 1.016 204 V CA -0.315 61.959 62.300 -0.042 0.000 0.840 204 V CB 1.548 33.257 31.823 -0.190 0.000 0.994 204 V HN 0.666 nan 8.190 nan 0.000 0.431 205 Q N 2.954 122.774 119.800 0.033 0.000 2.110 205 Q HA 0.399 4.739 4.340 -0.000 0.000 0.232 205 Q C 0.539 176.503 176.000 -0.060 0.000 0.810 205 Q CA -0.118 55.739 55.803 0.089 0.000 1.083 205 Q CB 1.919 30.801 28.738 0.241 0.000 1.193 205 Q HN 0.873 nan 8.270 nan 0.000 0.471 206 G N 0.923 109.652 108.800 -0.119 0.000 2.740 206 G HA2 0.652 4.612 3.960 -0.000 0.000 0.296 206 G HA3 0.652 4.612 3.960 -0.000 0.000 0.296 206 G C -1.428 173.372 174.900 -0.167 0.000 1.439 206 G CA -0.339 44.678 45.100 -0.138 0.000 1.066 206 G HN 0.044 nan 8.290 nan 0.000 0.527 207 L N 1.022 122.147 121.223 -0.164 0.000 2.431 207 L HA 0.907 5.247 4.340 -0.000 0.000 0.266 207 L C -0.027 176.676 176.870 -0.279 0.000 0.978 207 L CA -0.928 53.728 54.840 -0.306 0.000 0.822 207 L CB 2.414 44.267 42.059 -0.343 0.000 1.310 207 L HN 0.846 nan 8.230 nan 0.000 0.409 208 A N 1.815 124.378 122.820 -0.430 0.000 2.605 208 A HA 0.735 5.055 4.320 -0.000 0.000 0.294 208 A C -2.296 175.100 177.584 -0.312 0.000 1.062 208 A CA -0.572 51.358 52.037 -0.179 0.000 0.682 208 A CB 1.475 20.506 19.000 0.052 0.000 1.278 208 A HN 0.631 nan 8.150 nan 0.000 0.410 209 W N 1.647 122.937 121.300 -0.017 0.000 2.606 209 W HA 0.412 5.072 4.660 -0.000 0.000 0.332 209 W C -0.477 175.861 176.519 -0.303 0.000 1.052 209 W CA -0.234 57.060 57.345 -0.084 0.000 1.223 209 W CB 2.085 31.468 29.460 -0.128 0.000 1.383 209 W HN 1.030 nan 8.180 nan 0.000 0.524 210 D N -0.383 119.878 120.400 -0.231 0.000 2.440 210 D HA -0.044 4.596 4.640 -0.000 0.000 0.269 210 D C 0.945 176.991 176.300 -0.424 0.000 1.249 210 D CA -0.040 53.365 54.000 -0.991 0.000 1.055 210 D CB 0.261 40.722 40.800 -0.564 0.000 1.104 210 D HN 0.409 nan 8.370 nan 0.000 0.561 211 D N -1.389 118.844 120.400 -0.278 0.000 2.349 211 D HA -0.098 4.542 4.640 -0.000 0.000 0.224 211 D C 0.621 176.935 176.300 0.024 0.000 1.029 211 D CA 0.247 54.250 54.000 0.005 0.000 0.879 211 D CB -0.060 40.827 40.800 0.144 0.000 0.906 211 D HN 0.321 nan 8.370 nan 0.000 0.528 212 K N -0.182 120.229 120.400 0.017 0.000 2.440 212 K HA 0.046 4.366 4.320 -0.000 0.000 0.206 212 K C -0.152 176.482 176.600 0.057 0.000 1.025 212 K CA -0.191 56.122 56.287 0.043 0.000 1.135 212 K CB 0.489 33.021 32.500 0.054 0.000 0.856 212 K HN -0.187 nan 8.250 nan 0.000 0.502 213 Q N -0.298 119.544 119.800 0.070 0.000 2.493 213 Q HA -0.164 4.176 4.340 -0.000 0.000 0.260 213 Q C -0.965 175.190 176.000 0.257 0.000 0.905 213 Q CA 0.922 56.800 55.803 0.126 0.000 1.140 213 Q CB -1.603 27.164 28.738 0.049 0.000 1.435 213 Q HN 0.292 nan 8.270 nan 0.000 0.581 214 R N 0.191 120.798 120.500 0.178 0.000 2.297 214 R HA 0.511 4.851 4.340 -0.000 0.000 0.308 214 R C -0.058 176.175 176.300 -0.111 0.000 1.029 214 R CA -0.956 55.172 56.100 0.048 0.000 0.929 214 R CB 0.843 31.118 30.300 -0.042 0.000 1.046 214 R HN 0.078 nan 8.270 nan 0.000 0.461 215 L N 3.683 124.700 121.223 -0.344 0.000 2.349 215 L HA 0.414 4.754 4.340 -0.000 0.000 0.275 215 L C -1.250 175.165 176.870 -0.759 0.000 1.115 215 L CA 0.369 54.744 54.840 -0.776 0.000 0.820 215 L CB 0.341 41.963 42.059 -0.730 0.000 1.135 215 L HN 0.419 nan 8.230 nan 0.000 0.445 216 F N 3.563 123.212 119.950 -0.503 0.000 2.561 216 F HA 0.834 5.361 4.527 -0.000 0.000 0.321 216 F C 0.137 175.709 175.800 -0.380 0.000 1.065 216 F CA -0.383 57.418 58.000 -0.331 0.000 0.934 216 F CB 2.055 40.930 39.000 -0.208 0.000 1.215 216 F HN 0.634 nan 8.300 nan 0.000 0.471 217 A N 1.010 123.750 122.820 -0.133 0.000 2.520 217 A HA 0.678 4.998 4.320 -0.000 0.000 0.298 217 A C -0.674 176.816 177.584 -0.156 0.000 1.051 217 A CA -0.656 51.252 52.037 -0.215 0.000 0.690 217 A CB 1.250 20.047 19.000 -0.338 0.000 1.281 217 A HN 0.783 nan 8.150 nan 0.000 0.402 218 S N 0.958 116.553 115.700 -0.175 0.000 2.645 218 S HA 0.762 5.231 4.470 -0.000 0.000 0.266 218 S C -0.178 174.291 174.600 -0.219 0.000 1.258 218 S CA -0.243 57.841 58.200 -0.192 0.000 0.990 218 S CB 1.466 64.505 63.200 -0.269 0.000 0.967 218 S HN 0.904 nan 8.310 nan 0.000 0.556 219 E N -0.322 119.738 120.200 -0.234 0.000 2.354 219 E HA 0.375 4.725 4.350 -0.000 0.000 0.283 219 E C -1.803 174.658 176.600 -0.231 0.000 0.938 219 E CA -0.618 55.666 56.400 -0.194 0.000 0.777 219 E CB 1.005 30.657 29.700 -0.080 0.000 1.222 219 E HN 0.592 nan 8.360 nan 0.000 0.423 220 F N 1.990 121.849 119.950 -0.152 0.000 2.467 220 F HA 0.390 4.917 4.527 -0.000 0.000 0.362 220 F C 1.271 176.931 175.800 -0.233 0.000 1.090 220 F CA 0.328 58.234 58.000 -0.157 0.000 1.202 220 F CB 1.079 39.972 39.000 -0.177 0.000 1.113 220 F HN 0.459 nan 8.300 nan 0.000 0.541 221 G N 1.945 110.765 108.800 0.033 0.000 2.563 221 G HA2 0.167 4.126 3.960 -0.000 0.000 0.283 221 G HA3 0.167 4.126 3.960 -0.000 0.000 0.283 221 G C 0.298 175.162 174.900 -0.060 0.000 1.309 221 G CA -0.310 44.760 45.100 -0.050 0.000 1.022 221 G HN 0.488 nan 8.290 nan 0.000 0.501 222 Q N -0.836 118.944 119.800 -0.033 0.000 1.775 222 Q HA 0.018 4.358 4.340 -0.000 0.000 0.303 222 Q C 1.132 177.171 176.000 0.065 0.000 0.954 222 Q CA 1.187 57.025 55.803 0.057 0.000 0.883 222 Q CB -0.096 28.779 28.738 0.228 0.000 0.916 222 Q HN 0.575 nan 8.270 nan 0.000 0.427 223 D N -1.169 119.266 120.400 0.059 0.000 2.469 223 D HA 0.152 4.792 4.640 -0.000 0.000 0.213 223 D C 0.744 176.996 176.300 -0.081 0.000 1.135 223 D CA 0.203 54.206 54.000 0.006 0.000 0.834 223 D CB 1.097 41.905 40.800 0.012 0.000 1.009 223 D HN 0.235 nan 8.370 nan 0.000 0.507 224 T N -1.193 113.295 114.554 -0.111 0.000 3.182 224 T HA 0.117 4.467 4.350 -0.000 0.000 0.244 224 T C -0.022 174.342 174.700 -0.561 0.000 0.981 224 T CA 0.134 61.998 62.100 -0.394 0.000 1.182 224 T CB 0.829 69.486 68.868 -0.352 0.000 1.043 224 T HN 0.036 nan 8.240 nan 0.000 0.424 225 W N 2.416 123.752 121.300 0.060 0.000 2.756 225 W HA 0.477 5.137 4.660 -0.000 0.000 0.333 225 W C -1.330 175.217 176.519 0.046 0.000 1.025 225 W CA -1.044 56.327 57.345 0.044 0.000 1.246 225 W CB 1.075 30.547 29.460 0.019 0.000 1.358 225 W HN -0.006 nan 8.180 nan 0.000 0.444 226 D N 2.441 123.039 120.400 0.329 0.000 2.358 226 D HA 0.275 4.915 4.640 -0.000 0.000 0.244 226 D C -0.167 176.302 176.300 0.282 0.000 1.163 226 D CA 0.002 54.132 54.000 0.217 0.000 0.945 226 D CB 1.330 42.207 40.800 0.129 0.000 1.152 226 D HN 0.431 nan 8.370 nan 0.000 0.451 227 E N -0.110 120.197 120.200 0.178 0.000 2.317 227 E HA 0.475 4.824 4.350 -0.000 0.000 0.270 227 E C -1.097 175.620 176.600 0.195 0.000 0.885 227 E CA -0.946 55.553 56.400 0.166 0.000 0.760 227 E CB 2.556 32.302 29.700 0.076 0.000 1.227 227 E HN 0.074 nan 8.360 nan 0.000 0.434 228 L N 2.556 123.926 121.223 0.245 0.000 2.325 228 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 228 L C -1.360 175.568 176.870 0.096 0.000 1.004 228 L CA -0.312 54.630 54.840 0.170 0.000 0.823 228 L CB 0.995 43.221 42.059 0.277 0.000 1.236 228 L HN 0.396 nan 8.230 nan 0.000 0.415 229 N N 3.817 122.531 118.700 0.023 0.000 2.361 229 N HA 0.634 5.374 4.740 -0.000 0.000 0.302 229 N C -0.919 174.519 175.510 -0.119 0.000 1.074 229 N CA -0.453 52.560 53.050 -0.062 0.000 0.850 229 N CB 2.188 40.523 38.487 -0.254 0.000 1.228 229 N HN 0.717 nan 8.380 nan 0.000 0.491 230 A N 2.759 125.477 122.820 -0.170 0.000 2.279 230 A HA 0.399 4.719 4.320 -0.000 0.000 0.306 230 A C 0.059 177.428 177.584 -0.358 0.000 1.300 230 A CA -0.513 51.251 52.037 -0.455 0.000 0.925 230 A CB -0.119 18.702 19.000 -0.299 0.000 1.152 230 A HN 0.510 nan 8.150 nan 0.000 0.544 231 I N 2.725 123.054 120.570 -0.401 0.000 2.325 231 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 231 I C 0.300 176.419 176.117 0.004 0.000 1.019 231 I CA 0.138 61.319 61.300 -0.198 0.000 1.302 231 I CB 0.708 38.591 38.000 -0.195 0.000 1.401 231 I HN 0.611 nan 8.210 nan 0.000 0.485 232 K N 7.566 128.049 120.400 0.139 0.000 2.259 232 K HA 0.474 4.794 4.320 -0.000 0.000 0.252 232 K C -2.510 174.026 176.600 -0.107 0.000 0.936 232 K CA -1.700 54.626 56.287 0.065 0.000 0.810 232 K CB 2.084 34.660 32.500 0.127 0.000 1.143 232 K HN 0.292 nan 8.250 nan 0.000 0.427 233 P HA -0.049 nan 4.420 nan 0.000 0.267 233 P C 0.578 177.668 177.300 -0.351 0.000 1.205 233 P CA 0.746 63.401 63.100 -0.741 0.000 0.765 233 P CB 0.663 31.946 31.700 -0.695 0.000 0.828 234 G N 2.128 110.745 108.800 -0.305 0.000 2.199 234 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.254 234 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.254 234 G C -0.034 175.031 174.900 0.274 0.000 0.982 234 G CA -0.091 44.948 45.100 -0.101 0.000 0.632 234 G HN 0.512 nan 8.290 nan 0.000 0.529 235 D N 0.335 120.836 120.400 0.168 0.000 2.339 235 D HA 0.466 5.106 4.640 -0.000 0.000 0.245 235 D C 0.191 176.418 176.300 -0.122 0.000 1.115 235 D CA -0.203 53.829 54.000 0.054 0.000 0.917 235 D CB 0.674 41.482 40.800 0.013 0.000 1.192 235 D HN 0.173 nan 8.370 nan 0.000 0.428 236 N N 1.429 119.869 118.700 -0.432 0.000 2.446 236 N HA 0.075 4.815 4.740 -0.000 0.000 0.265 236 N C -0.719 174.478 175.510 -0.520 0.000 0.975 236 N CA -0.307 52.323 53.050 -0.700 0.000 0.928 236 N CB 0.388 38.552 38.487 -0.539 0.000 1.160 236 N HN 0.295 nan 8.380 nan 0.000 0.495 237 Y N 1.796 121.858 120.300 -0.397 0.000 2.466 237 Y HA 0.252 4.802 4.550 -0.000 0.000 0.272 237 Y C 1.869 177.595 175.900 -0.289 0.000 1.169 237 Y CA 0.592 58.524 58.100 -0.280 0.000 1.285 237 Y CB 0.347 38.587 38.460 -0.367 0.000 1.078 237 Y HN 0.813 nan 8.280 nan 0.000 0.523 238 G N -1.232 107.306 108.800 -0.437 0.000 2.254 238 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.225 238 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.225 238 G C 0.280 174.825 174.900 -0.591 0.000 1.003 238 G CA -0.178 44.316 45.100 -1.010 0.000 0.622 238 G HN 0.376 nan 8.290 nan 0.000 0.507 239 W N 3.316 124.411 121.300 -0.343 0.000 2.210 239 W HA 0.421 5.081 4.660 0.000 0.000 0.330 239 W C -1.493 174.949 176.519 -0.130 0.000 1.334 239 W CA -0.701 56.540 57.345 -0.174 0.000 1.227 239 W CB 1.309 30.735 29.460 -0.057 0.000 1.178 239 W HN 0.142 nan 8.180 nan 0.000 0.560 240 P HA -0.019 nan 4.420 nan 0.000 0.267 240 P C 0.802 177.654 177.300 -0.746 0.000 1.289 240 P CA 0.758 62.933 63.100 -1.542 0.000 0.866 240 P CB 0.136 30.914 31.700 -1.536 0.000 1.309 241 E N 0.489 120.425 120.200 -0.440 0.000 2.204 241 E HA 0.026 4.376 4.350 -0.000 0.000 0.194 241 E C 0.280 176.774 176.600 -0.175 0.000 0.989 241 E CA 0.286 56.548 56.400 -0.231 0.000 0.824 241 E CB 0.070 29.743 29.700 -0.046 0.000 0.756 241 E HN 0.147 nan 8.360 nan 0.000 0.477 242 A N 0.658 123.320 122.820 -0.263 0.000 2.401 242 A HA 0.523 4.843 4.320 -0.000 0.000 0.310 242 A C -1.110 176.530 177.584 0.093 0.000 1.075 242 A CA -0.587 51.393 52.037 -0.095 0.000 0.746 242 A CB 1.598 20.487 19.000 -0.185 0.000 1.277 242 A HN 0.174 nan 8.150 nan 0.000 0.425 243 E N 1.244 121.559 120.200 0.191 0.000 2.281 243 E HA 0.502 4.852 4.350 -0.000 0.000 0.266 243 E C 0.172 176.948 176.600 0.292 0.000 0.893 243 E CA 0.225 56.816 56.400 0.320 0.000 0.798 243 E CB 1.283 31.240 29.700 0.429 0.000 1.245 243 E HN 2.184 nan 8.360 nan 0.000 0.410 244 G N 3.628 112.541 108.800 0.189 0.000 2.681 244 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 244 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 244 G C -0.631 174.197 174.900 -0.120 0.000 1.353 244 G CA -0.289 44.791 45.100 -0.032 0.000 0.872 244 G HN 0.566 nan 8.290 nan 0.000 0.557 245 K N 0.416 120.633 120.400 -0.305 0.000 2.276 245 K HA 0.456 4.776 4.320 -0.000 0.000 0.259 245 K C 1.247 177.776 176.600 -0.118 0.000 1.001 245 K CA 0.738 56.901 56.287 -0.207 0.000 0.927 245 K CB 0.443 32.766 32.500 -0.295 0.000 0.969 245 K HN 2.336 nan 8.250 nan 0.000 0.490 246 G N 0.705 109.470 108.800 -0.058 0.000 2.149 246 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.235 246 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.235 246 G C 0.773 175.699 174.900 0.045 0.000 1.018 246 G CA 0.084 45.176 45.100 -0.013 0.000 0.728 246 G HN 0.823 nan 8.290 nan 0.000 0.508 247 G N -0.386 108.461 108.800 0.078 0.000 2.422 247 G HA2 0.488 4.448 3.960 -0.000 0.000 0.218 247 G HA3 0.488 4.448 3.960 -0.000 0.000 0.218 247 G C 1.466 176.540 174.900 0.291 0.000 1.140 247 G CA 1.752 46.963 45.100 0.185 0.000 0.775 247 G HN 2.271 nan 8.290 nan 0.000 0.545 248 G N -1.438 107.449 108.800 0.144 0.000 2.525 248 G HA2 0.114 4.074 3.960 -0.000 0.000 0.685 248 G HA3 0.114 4.074 3.960 -0.000 0.000 0.685 248 G C -0.218 174.643 174.900 -0.065 0.000 1.290 248 G CA -0.281 44.842 45.100 0.039 0.000 0.915 248 G HN 0.742 nan 8.290 nan 0.000 0.548 249 S N 0.252 115.871 115.700 -0.135 0.000 2.546 249 S HA 0.428 4.898 4.470 -0.000 0.000 0.290 249 S C 1.649 176.048 174.600 -0.336 0.000 1.290 249 S CA 1.863 59.952 58.200 -0.184 0.000 1.069 249 S CB 0.821 63.930 63.200 -0.151 0.000 0.846 249 S HN 2.617 nan 8.310 nan 0.000 0.495 250 G N 1.916 110.547 108.800 -0.282 0.000 2.241 250 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 250 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 250 G C -0.129 174.582 174.900 -0.315 0.000 0.998 250 G CA -0.279 44.614 45.100 -0.345 0.000 0.621 250 G HN 0.532 nan 8.290 nan 0.000 0.519 251 F N 0.970 120.843 119.950 -0.130 0.000 2.422 251 F HA 0.640 5.167 4.527 -0.000 0.000 0.333 251 F C 0.516 176.211 175.800 -0.175 0.000 1.095 251 F CA -1.693 56.207 58.000 -0.166 0.000 1.038 251 F CB 1.281 40.215 39.000 -0.111 0.000 1.156 251 F HN 0.164 nan 8.300 nan 0.000 0.483 252 H N 2.170 121.112 119.070 -0.214 0.000 2.552 252 H HA 0.257 4.813 4.556 -0.000 0.000 0.311 252 H C -0.838 174.394 175.328 -0.161 0.000 1.071 252 H CA -0.893 54.956 56.048 -0.331 0.000 1.307 252 H CB 0.483 29.754 29.762 -0.818 0.000 1.416 252 H HN 0.507 nan 8.280 nan 0.000 0.464 253 D N 6.064 126.599 120.400 0.224 0.000 2.329 253 D HA 0.147 4.787 4.640 -0.000 0.000 0.246 253 D C -2.166 174.247 176.300 0.187 0.000 1.111 253 D CA -1.631 52.455 54.000 0.144 0.000 0.941 253 D CB 1.094 41.919 40.800 0.042 0.000 1.169 253 D HN 0.461 nan 8.370 nan 0.000 0.441 254 P HA 0.018 nan 4.420 nan 0.000 0.272 254 P C 0.964 178.266 177.300 0.003 0.000 1.230 254 P CA -0.377 62.745 63.100 0.037 0.000 0.788 254 P CB 0.703 32.375 31.700 -0.047 0.000 0.949 255 V N 0.390 120.322 119.914 0.030 0.000 2.407 255 V HA -0.050 4.070 4.120 -0.000 0.000 0.248 255 V C 1.086 177.100 176.094 -0.133 0.000 1.055 255 V CA 2.467 64.776 62.300 0.015 0.000 1.049 255 V CB -1.046 30.851 31.823 0.123 0.000 0.662 255 V HN 0.790 nan 8.190 nan 0.000 0.455 256 A N -0.393 122.280 122.820 -0.245 0.000 2.594 256 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 256 A C -1.016 176.089 177.584 -0.799 0.000 1.071 256 A CA -0.687 50.986 52.037 -0.607 0.000 0.685 256 A CB 1.593 20.141 19.000 -0.753 0.000 1.285 256 A HN 0.345 nan 8.150 nan 0.000 0.405 257 Q N 0.717 119.878 119.800 -1.066 0.000 2.456 257 Q HA 0.789 5.129 4.340 -0.000 0.000 0.283 257 Q C -1.728 173.773 176.000 -0.831 0.000 1.084 257 Q CA -0.838 54.528 55.803 -0.727 0.000 0.801 257 Q CB 2.253 30.615 28.738 -0.626 0.000 1.434 257 Q HN 0.750 nan 8.270 nan 0.000 0.419 258 W N 0.895 122.252 121.300 0.096 0.000 3.127 258 W HA 0.337 4.997 4.660 0.000 0.000 0.330 258 W C -0.323 176.337 176.519 0.236 0.000 1.187 258 W CA -0.746 56.642 57.345 0.072 0.000 1.198 258 W CB 2.312 31.592 29.460 -0.299 0.000 1.408 258 W HN 0.896 nan 8.180 nan 0.000 0.529 259 S N -0.700 115.194 115.700 0.322 0.000 2.568 259 S HA 0.021 4.491 4.470 -0.000 0.000 0.282 259 S C 1.256 175.919 174.600 0.104 0.000 1.338 259 S CA 0.611 58.831 58.200 0.033 0.000 1.045 259 S CB 1.382 64.564 63.200 -0.030 0.000 0.873 259 S HN 0.508 nan 8.310 nan 0.000 0.516 260 T N -1.110 113.461 114.554 0.029 0.000 2.915 260 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 260 T C 0.905 175.656 174.700 0.085 0.000 1.071 260 T CA 1.274 63.417 62.100 0.071 0.000 1.132 260 T CB -0.571 68.328 68.868 0.051 0.000 0.878 260 T HN 0.606 nan 8.240 nan 0.000 0.479 261 D N 2.097 122.538 120.400 0.069 0.000 2.224 261 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 261 D C 2.145 178.517 176.300 0.120 0.000 0.965 261 D CA 1.244 55.291 54.000 0.078 0.000 0.852 261 D CB -0.175 40.658 40.800 0.055 0.000 0.947 261 D HN 0.894 nan 8.370 nan 0.000 0.494 262 E N -0.703 119.602 120.200 0.175 0.000 2.472 262 E HA 0.299 4.649 4.350 -0.000 0.000 0.196 262 E C 1.052 177.868 176.600 0.360 0.000 1.033 262 E CA 0.187 56.760 56.400 0.288 0.000 0.886 262 E CB 0.581 30.529 29.700 0.415 0.000 0.944 262 E HN 0.111 nan 8.360 nan 0.000 0.492 263 A N 0.902 123.831 122.820 0.182 0.000 1.795 263 A HA 0.385 4.705 4.320 -0.000 0.000 0.182 263 A C 0.412 178.007 177.584 0.019 0.000 2.073 263 A CA 0.286 52.347 52.037 0.040 0.000 1.402 263 A CB 0.322 19.147 19.000 -0.291 0.000 0.977 263 A HN 0.093 nan 8.150 nan 0.000 0.648 264 S N 1.258 116.963 115.700 0.009 0.000 3.527 264 S HA -0.075 4.395 4.470 -0.000 0.000 0.409 264 S C -2.695 171.804 174.600 -0.167 0.000 0.900 264 S CA 0.666 58.921 58.200 0.092 0.000 1.320 264 S CB -1.392 61.977 63.200 0.281 0.000 0.915 264 S HN 0.584 nan 8.310 nan 0.000 0.575 265 P HA 0.462 nan 4.420 nan 0.000 0.288 265 P C 0.333 177.091 177.300 -0.904 0.000 1.267 265 P CA -0.405 62.334 63.100 -0.601 0.000 0.815 265 P CB 2.099 33.472 31.700 -0.545 0.000 0.989 266 S N 2.071 117.500 115.700 -0.451 0.000 3.446 266 S HA 0.509 4.979 4.470 -0.000 0.000 0.177 266 S C 0.848 175.281 174.600 -0.279 0.000 0.834 266 S CA 0.154 58.156 58.200 -0.329 0.000 1.201 266 S CB -0.693 62.386 63.200 -0.203 0.000 0.765 266 S HN 0.559 nan 8.310 nan 0.000 0.761 267 G N 1.886 110.535 108.800 -0.252 0.000 2.491 267 G HA2 0.468 4.428 3.960 -0.000 0.000 0.242 267 G HA3 0.468 4.428 3.960 -0.000 0.000 0.242 267 G C -0.305 174.526 174.900 -0.116 0.000 1.266 267 G CA -0.027 44.967 45.100 -0.176 0.000 0.844 267 G HN 0.783 nan 8.290 nan 0.000 0.571 268 I N -1.185 119.341 120.570 -0.072 0.000 2.892 268 I HA 0.914 5.084 4.170 -0.000 0.000 0.306 268 I C -0.227 175.919 176.117 0.048 0.000 1.078 268 I CA -1.461 59.829 61.300 -0.016 0.000 1.032 268 I CB 2.543 40.516 38.000 -0.045 0.000 1.229 268 I HN 0.674 nan 8.210 nan 0.000 0.435 269 A N 3.019 125.912 122.820 0.122 0.000 2.475 269 A HA 0.677 4.997 4.320 -0.000 0.000 0.301 269 A C -2.020 175.728 177.584 0.274 0.000 1.059 269 A CA -0.497 51.644 52.037 0.173 0.000 0.710 269 A CB 1.471 20.546 19.000 0.125 0.000 1.288 269 A HN 0.784 nan 8.150 nan 0.000 0.408 270 Y N 1.386 121.769 120.300 0.139 0.000 2.331 270 Y HA 0.643 5.193 4.550 -0.000 0.000 0.338 270 Y C -0.069 175.935 175.900 0.172 0.000 0.992 270 Y CA -0.016 58.169 58.100 0.143 0.000 1.121 270 Y CB 1.284 39.797 38.460 0.088 0.000 1.184 270 Y HN 1.164 nan 8.280 nan 0.000 0.469 271 A N 4.412 127.053 122.820 -0.298 0.000 2.540 271 A HA 0.534 4.854 4.320 -0.000 0.000 0.297 271 A C -0.530 176.933 177.584 -0.202 0.000 1.056 271 A CA -0.668 51.233 52.037 -0.227 0.000 0.700 271 A CB 0.926 19.830 19.000 -0.160 0.000 1.280 271 A HN 0.740 nan 8.150 nan 0.000 0.398 272 E N 0.585 120.659 120.200 -0.209 0.000 2.440 272 E HA -0.270 4.080 4.350 -0.000 0.000 0.246 272 E C 1.048 177.561 176.600 -0.145 0.000 1.165 272 E CA 2.049 58.386 56.400 -0.105 0.000 0.726 272 E CB -1.717 27.976 29.700 -0.012 0.000 1.271 272 E HN 2.502 nan 8.360 nan 0.000 0.397 273 G N -1.146 107.435 108.800 -0.364 0.000 2.162 273 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 273 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 273 G C 0.259 175.026 174.900 -0.221 0.000 0.976 273 G CA 0.619 45.600 45.100 -0.198 0.000 0.655 273 G HN 0.435 nan 8.290 nan 0.000 0.533 274 S N -1.254 114.208 115.700 -0.395 0.000 2.566 274 S HA 0.698 5.168 4.470 -0.000 0.000 0.298 274 S C 0.082 174.407 174.600 -0.458 0.000 1.083 274 S CA -0.580 57.363 58.200 -0.428 0.000 0.978 274 S CB 2.731 65.528 63.200 -0.672 0.000 1.073 274 S HN 0.621 nan 8.310 nan 0.000 0.491 275 V N 2.319 121.993 119.914 -0.401 0.000 2.498 275 V HA 0.352 4.472 4.120 -0.000 0.000 0.279 275 V C -0.767 175.052 176.094 -0.459 0.000 1.048 275 V CA -0.103 62.036 62.300 -0.269 0.000 0.967 275 V CB 0.404 32.079 31.823 -0.246 0.000 0.988 275 V HN 0.836 nan 8.190 nan 0.000 0.473 279 G N 1.152 109.943 108.800 -0.014 0.000 2.322 279 G HA2 0.529 4.489 3.960 -0.000 0.000 0.309 279 G HA3 0.529 4.489 3.960 -0.000 0.000 0.309 279 G C 0.557 175.469 174.900 0.019 0.000 1.121 279 G CA -0.501 44.599 45.100 0.000 0.000 0.886 279 G HN 0.697 nan 8.290 nan 0.000 0.447 280 L N 1.717 122.967 121.223 0.044 0.000 1.984 280 L HA 0.073 4.412 4.340 -0.000 0.000 0.207 280 L C 2.955 179.870 176.870 0.075 0.000 1.111 280 L CA 0.563 55.446 54.840 0.073 0.000 0.770 280 L CB -0.350 41.792 42.059 0.138 0.000 0.900 280 L HN 0.546 nan 8.230 nan 0.000 0.441 281 R N 0.683 121.242 120.500 0.099 0.000 2.117 281 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 281 R C 2.011 178.356 176.300 0.075 0.000 1.143 281 R CA 1.671 57.820 56.100 0.082 0.000 0.968 281 R CB -1.045 29.311 30.300 0.093 0.000 0.863 281 R HN 0.456 nan 8.270 nan 0.000 0.444 282 G N -0.246 108.608 108.800 0.090 0.000 2.470 282 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 282 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 282 G C -0.140 174.791 174.900 0.051 0.000 1.121 282 G CA 0.633 45.794 45.100 0.103 0.000 0.766 282 G HN 0.601 nan 8.290 nan 0.000 0.553 283 E N -0.706 119.517 120.200 0.039 0.000 2.328 283 E HA -0.243 4.107 4.350 -0.000 0.000 0.233 283 E C 0.388 176.987 176.600 -0.002 0.000 1.219 283 E CA 0.821 57.236 56.400 0.024 0.000 0.717 283 E CB -1.224 28.489 29.700 0.020 0.000 1.210 283 E HN 0.860 nan 8.360 nan 0.000 0.381 284 R N -0.808 119.674 120.500 -0.029 0.000 2.710 284 R HA 0.622 4.962 4.340 -0.000 0.000 0.270 284 R C -1.588 174.641 176.300 -0.119 0.000 1.021 284 R CA -1.143 54.888 56.100 -0.115 0.000 0.889 284 R CB 0.975 31.106 30.300 -0.282 0.000 1.243 284 R HN 0.008 nan 8.270 nan 0.000 0.464 285 L N 1.725 122.890 121.223 -0.097 0.000 2.280 285 L HA 0.509 4.849 4.340 -0.000 0.000 0.287 285 L C -1.430 175.451 176.870 0.017 0.000 1.023 285 L CA -0.281 54.578 54.840 0.031 0.000 0.819 285 L CB 0.808 42.944 42.059 0.130 0.000 1.212 285 L HN 0.629 nan 8.230 nan 0.000 0.420 286 W N 5.285 126.600 121.300 0.025 0.000 2.376 286 W HA 0.552 5.212 4.660 0.000 0.000 0.322 286 W C 0.235 176.737 176.519 -0.027 0.000 1.160 286 W CA -0.443 56.884 57.345 -0.030 0.000 1.218 286 W CB 0.975 30.234 29.460 -0.335 0.000 1.205 286 W HN 0.400 nan 8.180 nan 0.000 0.559 287 R N 3.448 124.077 120.500 0.215 0.000 2.387 287 R HA 0.564 4.904 4.340 -0.000 0.000 0.314 287 R C -1.457 174.765 176.300 -0.130 0.000 0.958 287 R CA -0.722 55.177 56.100 -0.334 0.000 0.846 287 R CB 0.590 30.655 30.300 -0.392 0.000 1.147 287 R HN 0.528 nan 8.270 nan 0.000 0.447 288 I N 7.252 127.650 120.570 -0.288 0.000 2.464 288 I HA 0.314 4.484 4.170 -0.000 0.000 0.277 288 I C -2.157 173.821 176.117 -0.232 0.000 1.040 288 I CA -2.271 58.952 61.300 -0.127 0.000 1.153 288 I CB 1.709 39.697 38.000 -0.020 0.000 1.274 288 I HN 0.453 nan 8.210 nan 0.000 0.469 289 P HA 0.285 nan 4.420 nan 0.000 0.275 289 P C -0.814 176.432 177.300 -0.089 0.000 1.227 289 P CA -0.181 62.831 63.100 -0.146 0.000 0.781 289 P CB 1.163 32.810 31.700 -0.087 0.000 0.906 290 L N 2.707 123.894 121.223 -0.061 0.000 2.346 290 L HA 0.520 4.860 4.340 -0.000 0.000 0.274 290 L C 0.673 177.561 176.870 0.031 0.000 1.007 290 L CA -0.669 54.160 54.840 -0.018 0.000 0.818 290 L CB 2.102 44.139 42.059 -0.036 0.000 1.284 290 L HN 0.303 nan 8.230 nan 0.000 0.424 291 K N 2.325 122.750 120.400 0.043 0.000 2.521 291 K HA 0.542 4.862 4.320 -0.000 0.000 0.248 291 K C 0.428 177.074 176.600 0.077 0.000 0.978 291 K CA 0.241 56.560 56.287 0.053 0.000 0.947 291 K CB 1.132 33.653 32.500 0.034 0.000 1.165 291 K HN 0.764 nan 8.250 nan 0.000 0.445 292 G N 2.374 111.232 108.800 0.096 0.000 2.591 292 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.298 292 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.298 292 G C 0.525 175.543 174.900 0.195 0.000 1.195 292 G CA 0.687 45.858 45.100 0.119 0.000 0.989 292 G HN 0.720 nan 8.290 nan 0.000 0.551 293 T N -1.152 113.517 114.554 0.192 0.000 3.186 293 T HA 0.726 5.076 4.350 -0.000 0.000 0.257 293 T C 0.534 175.377 174.700 0.239 0.000 1.029 293 T CA 1.247 63.527 62.100 0.299 0.000 0.916 293 T CB 0.326 69.282 68.868 0.147 0.000 1.041 293 T HN 1.924 nan 8.240 nan 0.000 0.562 294 A N 1.030 123.936 122.820 0.143 0.000 2.320 294 A HA 0.899 5.219 4.320 -0.000 0.000 0.334 294 A C 0.421 178.033 177.584 0.047 0.000 1.147 294 A CA -0.787 51.299 52.037 0.081 0.000 0.820 294 A CB 0.730 19.756 19.000 0.043 0.000 1.218 294 A HN 0.681 nan 8.150 nan 0.000 0.482 295 A N 0.381 123.205 122.820 0.006 0.000 2.520 295 A HA 0.480 4.800 4.320 -0.000 0.000 0.245 295 A C 1.212 178.786 177.584 -0.017 0.000 1.072 295 A CA 0.388 52.410 52.037 -0.024 0.000 0.761 295 A CB -0.126 18.838 19.000 -0.059 0.000 1.004 295 A HN 1.938 nan 8.150 nan 0.000 0.499 296 A N 2.122 124.932 122.820 -0.016 0.000 2.072 296 A HA 0.538 4.858 4.320 -0.000 0.000 0.216 296 A C 1.117 178.696 177.584 -0.010 0.000 1.156 296 A CA 1.540 53.573 52.037 -0.007 0.000 0.701 296 A CB -0.253 18.745 19.000 -0.003 0.000 0.816 296 A HN 2.266 nan 8.150 nan 0.000 0.458 297 A N -0.929 121.882 122.820 -0.014 0.000 2.564 297 A HA 0.529 4.849 4.320 -0.000 0.000 0.291 297 A C -1.901 175.679 177.584 -0.007 0.000 1.102 297 A CA -0.741 51.291 52.037 -0.007 0.000 0.660 297 A CB 0.130 19.132 19.000 0.004 0.000 1.283 297 A HN 0.037 nan 8.150 nan 0.000 0.430 298 D N 1.809 122.212 120.400 0.005 0.000 2.493 298 D HA 0.345 4.985 4.640 -0.000 0.000 0.240 298 D C -2.247 174.097 176.300 0.073 0.000 1.142 298 D CA 0.081 54.092 54.000 0.019 0.000 0.872 298 D CB 0.034 40.852 40.800 0.031 0.000 1.173 298 D HN 0.155 nan 8.370 nan 0.000 0.467 299 P HA 0.070 nan 4.420 nan 0.000 0.268 299 P C -0.512 177.035 177.300 0.412 0.000 1.208 299 P CA 0.082 63.355 63.100 0.289 0.000 0.777 299 P CB 0.629 32.575 31.700 0.410 0.000 0.875 300 Q N 0.466 120.489 119.800 0.371 0.000 2.394 300 Q HA 0.718 5.058 4.340 -0.000 0.000 0.273 300 Q C -1.058 174.790 176.000 -0.252 0.000 1.089 300 Q CA -0.991 54.843 55.803 0.052 0.000 0.812 300 Q CB 2.590 31.250 28.738 -0.130 0.000 1.353 300 Q HN 0.452 nan 8.270 nan 0.000 0.438 301 A N 1.946 124.233 122.820 -0.888 0.000 2.325 301 A HA 0.849 5.169 4.320 -0.000 0.000 0.333 301 A C -1.293 175.717 177.584 -0.957 0.000 1.155 301 A CA -0.289 51.037 52.037 -1.185 0.000 0.814 301 A CB 0.501 18.431 19.000 -1.784 0.000 1.206 301 A HN 0.588 nan 8.150 nan 0.000 0.482 302 F N 0.340 120.099 119.950 -0.318 0.000 2.593 302 F HA 0.549 5.076 4.527 -0.000 0.000 0.320 302 F C 0.656 176.384 175.800 -0.119 0.000 1.060 302 F CA -0.620 57.294 58.000 -0.142 0.000 0.940 302 F CB 1.594 40.578 39.000 -0.026 0.000 1.268 302 F HN 0.463 nan 8.300 nan 0.000 0.475 303 L N -0.305 120.997 121.223 0.131 0.000 4.291 303 L HA -0.230 4.110 4.340 -0.000 0.000 0.413 303 L C 0.282 177.168 176.870 0.026 0.000 1.162 303 L CA 0.345 55.253 54.840 0.114 0.000 0.961 303 L CB -1.608 40.577 42.059 0.210 0.000 2.095 303 L HN 0.739 nan 8.230 nan 0.000 0.838 304 E N 1.464 121.631 120.200 -0.055 0.000 2.493 304 E HA 0.213 4.562 4.350 -0.000 0.000 0.255 304 E C 1.516 178.085 176.600 -0.053 0.000 0.999 304 E CA 0.935 57.289 56.400 -0.077 0.000 0.934 304 E CB 0.318 29.949 29.700 -0.115 0.000 0.940 304 E HN 0.386 nan 8.360 nan 0.000 0.473 305 G N 4.375 113.153 108.800 -0.035 0.000 2.196 305 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.268 305 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.268 305 G C 0.685 175.530 174.900 -0.091 0.000 0.975 305 G CA 0.756 45.830 45.100 -0.043 0.000 0.648 305 G HN 0.728 nan 8.290 nan 0.000 0.538 306 E N -1.363 118.758 120.200 -0.132 0.000 2.158 306 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 306 E C 1.240 177.455 176.600 -0.641 0.000 0.982 306 E CA 1.123 57.297 56.400 -0.376 0.000 0.823 306 E CB -0.002 29.454 29.700 -0.406 0.000 0.766 306 E HN 0.740 nan 8.360 nan 0.000 0.468 307 Y N -0.886 119.406 120.300 -0.013 0.000 2.626 307 Y HA 0.303 4.852 4.550 -0.000 0.000 0.248 307 Y C 0.923 176.818 175.900 -0.009 0.000 1.147 307 Y CA 0.025 58.118 58.100 -0.010 0.000 1.219 307 Y CB 1.306 39.760 38.460 -0.011 0.000 1.279 307 Y HN 0.072 nan 8.280 nan 0.000 0.541 308 G N 1.385 110.231 108.800 0.076 0.000 2.525 308 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 308 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 308 G C -0.284 174.652 174.900 0.060 0.000 1.238 308 G CA -0.707 44.424 45.100 0.053 0.000 0.926 308 G HN 0.250 nan 8.290 nan 0.000 0.574 309 R N -0.356 120.172 120.500 0.046 0.000 2.570 309 R HA 0.450 4.790 4.340 -0.000 0.000 0.277 309 R C 0.060 176.376 176.300 0.027 0.000 1.039 309 R CA 0.187 56.309 56.100 0.037 0.000 1.065 309 R CB 0.134 30.453 30.300 0.033 0.000 0.964 309 R HN 0.422 nan 8.270 nan 0.000 0.428 310 L N 2.913 124.143 121.223 0.011 0.000 2.333 310 L HA 0.428 4.768 4.340 -0.000 0.000 0.280 310 L C 1.129 177.965 176.870 -0.057 0.000 1.004 310 L CA -0.484 54.346 54.840 -0.017 0.000 0.820 310 L CB 1.960 44.014 42.059 -0.009 0.000 1.247 310 L HN 0.691 nan 8.230 nan 0.000 0.416 311 R N 0.761 121.200 120.500 -0.103 0.000 2.225 311 R HA 0.246 4.586 4.340 -0.000 0.000 0.194 311 R C -0.265 175.891 176.300 -0.241 0.000 0.949 311 R CA 0.510 56.491 56.100 -0.198 0.000 1.088 311 R CB 0.864 30.992 30.300 -0.286 0.000 1.106 311 R HN 0.643 nan 8.270 nan 0.000 0.566 312 T N 0.436 114.888 114.554 -0.170 0.000 2.916 312 T HA 0.424 4.774 4.350 -0.000 0.000 0.298 312 T C -1.863 172.801 174.700 -0.061 0.000 1.031 312 T CA -0.474 61.540 62.100 -0.143 0.000 0.993 312 T CB 2.307 71.088 68.868 -0.144 0.000 1.045 312 T HN -0.065 nan 8.240 nan 0.000 0.454 313 V N 2.118 122.013 119.914 -0.031 0.000 2.686 313 V HA 0.924 5.044 4.120 -0.000 0.000 0.306 313 V C -1.353 174.768 176.094 0.044 0.000 1.065 313 V CA -0.473 61.831 62.300 0.006 0.000 0.894 313 V CB 1.484 33.310 31.823 0.005 0.000 1.004 313 V HN 1.181 nan 8.190 nan 0.000 0.424 314 A N 7.930 130.800 122.820 0.084 0.000 2.475 314 A HA 1.012 5.332 4.320 -0.000 0.000 0.301 314 A C -3.106 174.529 177.584 0.086 0.000 1.059 314 A CA -1.769 50.348 52.037 0.133 0.000 0.710 314 A CB 2.314 21.444 19.000 0.216 0.000 1.288 314 A HN 0.624 nan 8.150 nan 0.000 0.408 315 P HA 0.316 nan 4.420 nan 0.000 0.271 315 P C 0.216 177.495 177.300 -0.034 0.000 1.216 315 P CA 0.241 63.325 63.100 -0.028 0.000 0.776 315 P CB 1.447 33.171 31.700 0.039 0.000 0.881 316 A N 2.269 124.918 122.820 -0.285 0.000 2.470 316 A HA 0.577 4.897 4.320 -0.000 0.000 0.251 316 A C 0.789 178.259 177.584 -0.190 0.000 1.245 316 A CA 0.271 52.085 52.037 -0.371 0.000 0.932 316 A CB -0.667 17.586 19.000 -1.245 0.000 1.037 316 A HN 0.812 nan 8.150 nan 0.000 0.522 317 G N -1.777 106.941 108.800 -0.136 0.000 3.067 317 G HA2 0.446 4.406 3.960 -0.000 0.000 0.686 317 G HA3 0.446 4.406 3.960 -0.000 0.000 0.686 317 G C 0.889 175.712 174.900 -0.127 0.000 1.119 317 G CA -0.011 45.038 45.100 -0.086 0.000 0.790 317 G HN 2.166 nan 8.290 nan 0.000 0.605 318 G N 2.429 111.177 108.800 -0.086 0.000 2.629 318 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.313 318 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.313 318 G C 0.922 175.736 174.900 -0.143 0.000 1.217 318 G CA 1.341 46.385 45.100 -0.094 0.000 0.994 318 G HN 2.440 nan 8.290 nan 0.000 0.549 319 D N 1.318 121.616 120.400 -0.169 0.000 2.358 319 D HA 0.242 4.882 4.640 -0.000 0.000 0.224 319 D C 0.670 176.779 176.300 -0.317 0.000 1.123 319 D CA 0.370 54.240 54.000 -0.218 0.000 0.833 319 D CB 0.064 40.761 40.800 -0.172 0.000 0.946 319 D HN 0.579 nan 8.370 nan 0.000 0.505 320 K N 0.306 120.501 120.400 -0.343 0.000 2.164 320 K HA 0.611 4.931 4.320 -0.000 0.000 0.258 320 K C -0.470 175.801 176.600 -0.550 0.000 0.951 320 K CA -0.725 55.288 56.287 -0.458 0.000 0.844 320 K CB 2.197 34.409 32.500 -0.479 0.000 1.099 320 K HN 0.002 nan 8.250 nan 0.000 0.435 321 L N 1.531 122.383 121.223 -0.619 0.000 2.371 321 L HA 0.518 4.858 4.340 -0.000 0.000 0.262 321 L C -1.172 175.358 176.870 -0.567 0.000 1.006 321 L CA -1.061 53.440 54.840 -0.565 0.000 0.818 321 L CB 1.609 43.356 42.059 -0.520 0.000 1.354 321 L HN 0.569 nan 8.230 nan 0.000 0.415 322 W N 2.846 124.050 121.300 -0.160 0.000 2.417 322 W HA 0.630 5.290 4.660 -0.000 0.000 0.317 322 W C -0.590 175.843 176.519 -0.144 0.000 1.121 322 W CA -0.522 56.741 57.345 -0.137 0.000 1.208 322 W CB 1.415 30.818 29.460 -0.095 0.000 1.253 322 W HN 0.118 nan 8.180 nan 0.000 0.533 323 L N 4.307 125.582 121.223 0.087 0.000 2.385 323 L HA 0.730 5.070 4.340 -0.000 0.000 0.273 323 L C -1.149 175.702 176.870 -0.032 0.000 0.990 323 L CA -0.898 53.929 54.840 -0.021 0.000 0.821 323 L CB 1.764 43.757 42.059 -0.109 0.000 1.279 323 L HN 0.218 nan 8.230 nan 0.000 0.412 324 V N 3.035 122.924 119.914 -0.042 0.000 2.448 324 V HA 0.596 4.716 4.120 -0.000 0.000 0.295 324 V C 0.385 176.448 176.094 -0.053 0.000 1.025 324 V CA -0.350 61.921 62.300 -0.048 0.000 0.859 324 V CB 1.696 33.490 31.823 -0.048 0.000 0.988 324 V HN 0.901 nan 8.190 nan 0.000 0.431 325 T N 0.702 115.234 114.554 -0.037 0.000 2.816 325 T HA 0.429 4.779 4.350 -0.000 0.000 0.282 325 T C 0.442 175.137 174.700 -0.009 0.000 0.993 325 T CA -0.293 61.801 62.100 -0.009 0.000 0.994 325 T CB 1.582 70.468 68.868 0.029 0.000 1.025 325 T HN 0.648 nan 8.240 nan 0.000 0.529 326 S N 0.059 115.762 115.700 0.004 0.000 2.828 326 S HA 0.230 4.700 4.470 -0.000 0.000 0.240 326 S C 0.523 175.137 174.600 0.024 0.000 0.912 326 S CA -0.749 57.454 58.200 0.004 0.000 1.100 326 S CB -0.623 62.563 63.200 -0.025 0.000 1.271 326 S HN 0.663 nan 8.310 nan 0.000 0.476 327 N N 1.206 119.925 118.700 0.031 0.000 2.467 327 N HA -0.011 4.729 4.740 -0.000 0.000 0.184 327 N C 1.362 176.892 175.510 0.033 0.000 1.106 327 N CA 1.158 54.228 53.050 0.033 0.000 0.892 327 N CB 0.268 38.776 38.487 0.035 0.000 0.969 327 N HN 0.673 nan 8.380 nan 0.000 0.454 328 T N -1.815 112.760 114.554 0.035 0.000 3.145 328 T HA 0.035 4.385 4.350 -0.000 0.000 0.255 328 T C 0.635 175.363 174.700 0.047 0.000 1.039 328 T CA -0.359 61.763 62.100 0.037 0.000 0.928 328 T CB -0.040 68.849 68.868 0.035 0.000 1.029 328 T HN 0.002 nan 8.240 nan 0.000 0.554 329 D N 0.618 121.049 120.400 0.053 0.000 2.319 329 D HA 0.275 4.915 4.640 -0.000 0.000 0.230 329 D C 1.651 177.986 176.300 0.059 0.000 1.094 329 D CA 0.348 54.391 54.000 0.072 0.000 0.856 329 D CB -0.571 40.281 40.800 0.087 0.000 0.915 329 D HN 0.506 nan 8.370 nan 0.000 0.517 330 G N 0.732 109.558 108.800 0.043 0.000 2.234 330 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.235 330 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.235 330 G C 1.150 176.067 174.900 0.028 0.000 0.997 330 G CA 0.011 45.131 45.100 0.034 0.000 0.623 330 G HN 0.432 nan 8.290 nan 0.000 0.514 331 R N 0.399 120.918 120.500 0.031 0.000 2.543 331 R HA 0.438 4.778 4.340 -0.000 0.000 0.323 331 R C 1.093 177.409 176.300 0.028 0.000 1.002 331 R CA 0.410 56.526 56.100 0.027 0.000 1.106 331 R CB 1.096 31.413 30.300 0.028 0.000 1.280 331 R HN 0.423 nan 8.270 nan 0.000 0.549 332 G N -0.177 108.640 108.800 0.028 0.000 2.644 332 G HA2 0.159 4.119 3.960 -0.000 0.000 0.307 332 G HA3 0.159 4.119 3.960 -0.000 0.000 0.307 332 G C -1.440 173.473 174.900 0.022 0.000 1.250 332 G CA -0.274 44.841 45.100 0.026 0.000 0.996 332 G HN -0.045 nan 8.290 nan 0.000 0.489 333 D N 0.342 120.754 120.400 0.020 0.000 2.485 333 D HA 0.485 5.125 4.640 -0.000 0.000 0.229 333 D C 0.563 176.873 176.300 0.018 0.000 1.101 333 D CA -0.405 53.604 54.000 0.016 0.000 0.906 333 D CB 0.605 41.412 40.800 0.011 0.000 1.019 333 D HN 0.517 nan 8.370 nan 0.000 0.516 334 A N 4.283 127.115 122.820 0.019 0.000 2.520 334 A HA 0.290 4.610 4.320 -0.000 0.000 0.245 334 A C 0.485 178.080 177.584 0.018 0.000 1.072 334 A CA 0.002 52.052 52.037 0.022 0.000 0.761 334 A CB 0.335 19.348 19.000 0.022 0.000 1.004 334 A HN 0.374 nan 8.150 nan 0.000 0.499 335 K N 1.617 122.030 120.400 0.021 0.000 2.139 335 K HA 0.464 4.784 4.320 -0.000 0.000 0.243 335 K C 0.672 177.284 176.600 0.020 0.000 0.983 335 K CA -0.185 56.112 56.287 0.018 0.000 0.890 335 K CB 1.137 33.647 32.500 0.015 0.000 1.090 335 K HN 0.810 nan 8.250 nan 0.000 0.445 336 G N -0.463 108.346 108.800 0.016 0.000 2.225 336 G HA2 0.284 4.244 3.960 -0.000 0.000 0.245 336 G HA3 0.284 4.244 3.960 -0.000 0.000 0.245 336 G C 0.915 175.828 174.900 0.022 0.000 1.249 336 G CA 0.790 45.899 45.100 0.016 0.000 0.919 336 G HN 0.699 nan 8.290 nan 0.000 0.486 337 G N 2.289 111.102 108.800 0.021 0.000 2.234 337 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.235 337 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.235 337 G C 0.281 175.197 174.900 0.027 0.000 0.997 337 G CA 0.275 45.390 45.100 0.024 0.000 0.623 337 G HN 0.778 nan 8.290 nan 0.000 0.514 338 D N 1.738 122.156 120.400 0.030 0.000 2.382 338 D HA 0.424 5.064 4.640 -0.000 0.000 0.240 338 D C 0.324 176.638 176.300 0.023 0.000 1.146 338 D CA 0.051 54.070 54.000 0.032 0.000 0.897 338 D CB 0.645 41.466 40.800 0.035 0.000 1.197 338 D HN 0.213 nan 8.370 nan 0.000 0.432 339 D N 0.690 121.102 120.400 0.020 0.000 2.348 339 D HA 0.339 4.979 4.640 -0.000 0.000 0.249 339 D C 0.262 176.568 176.300 0.009 0.000 1.110 339 D CA -0.134 53.877 54.000 0.020 0.000 0.967 339 D CB 1.050 41.861 40.800 0.017 0.000 1.139 339 D HN 0.144 nan 8.370 nan 0.000 0.466 340 R N 0.336 120.838 120.500 0.004 0.000 2.854 340 R HA 0.640 4.980 4.340 -0.000 0.000 0.271 340 R C -0.498 175.780 176.300 -0.036 0.000 0.996 340 R CA -0.791 55.303 56.100 -0.011 0.000 0.961 340 R CB 1.830 32.129 30.300 -0.001 0.000 1.182 340 R HN 0.303 nan 8.270 nan 0.000 0.479 341 I N 3.010 123.556 120.570 -0.040 0.000 2.404 341 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 341 I C -0.535 175.569 176.117 -0.022 0.000 0.992 341 I CA -0.610 60.670 61.300 -0.033 0.000 1.149 341 I CB 1.336 39.306 38.000 -0.051 0.000 1.315 341 I HN 0.249 nan 8.210 nan 0.000 0.446 342 L N 5.372 126.571 121.223 -0.041 0.000 2.334 342 L HA 0.531 4.871 4.340 -0.000 0.000 0.273 342 L C -0.117 176.772 176.870 0.032 0.000 1.013 342 L CA -0.681 54.113 54.840 -0.078 0.000 0.816 342 L CB 1.811 43.702 42.059 -0.280 0.000 1.278 342 L HN 0.578 nan 8.230 nan 0.000 0.431 343 E N 2.619 122.815 120.200 -0.007 0.000 2.156 343 E HA 0.558 4.908 4.350 -0.000 0.000 0.279 343 E C -1.500 174.964 176.600 -0.226 0.000 0.965 343 E CA -0.534 55.790 56.400 -0.127 0.000 0.789 343 E CB 1.203 30.837 29.700 -0.110 0.000 1.098 343 E HN 0.432 nan 8.360 nan 0.000 0.397 344 L N 3.325 124.351 121.223 -0.328 0.000 2.333 344 L HA 0.516 4.856 4.340 -0.000 0.000 0.269 344 L C -0.202 176.437 176.870 -0.385 0.000 1.010 344 L CA -0.867 53.770 54.840 -0.339 0.000 0.818 344 L CB 1.894 43.718 42.059 -0.393 0.000 1.306 344 L HN 0.602 nan 8.230 nan 0.000 0.430 345 E N 2.097 122.097 120.200 -0.333 0.000 2.165 345 E HA 0.573 4.923 4.350 -0.000 0.000 0.266 345 E C -1.446 174.943 176.600 -0.351 0.000 0.889 345 E CA -0.664 55.546 56.400 -0.317 0.000 0.756 345 E CB 2.155 31.722 29.700 -0.223 0.000 1.131 345 E HN 0.448 nan 8.360 nan 0.000 0.411 346 V N 0.621 120.292 119.914 -0.406 0.000 3.001 346 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 346 V C -0.540 175.425 176.094 -0.214 0.000 1.099 346 V CA -0.655 61.375 62.300 -0.450 0.000 0.989 346 V CB 1.910 33.147 31.823 -0.976 0.000 1.040 346 V HN 0.787 nan 8.190 nan 0.000 0.434 347 E N 0.000 120.159 120.200 -0.068 0.000 2.725 347 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 347 E CA 0.000 56.426 56.400 0.043 0.000 0.976 347 E CB 0.000 29.706 29.700 0.011 0.000 0.812 347 E HN 0.000 nan 8.360 nan 0.000 0.440