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 1qs1_1_A DATA FIRST_RESID 60 DATA SEQUENCE TDKVEDFKED KEKAKEWGKE KEKEWKLTAT EKGKMNNFLD NKNDIKTNYK DATA SEQUENCE EITFSMAGSF EDEIKDLKEI DKMFDKTNLS NSIITYKNVE PTTIGFNKSL DATA SEQUENCE TEGNTINSDA MAQFKEQFLD RDIKFDSYLD THLTAQQVSS KERVILKVTV DATA SEQUENCE PSGKGSTTPT KAGVILNNSE YKMLIDNGYM VHVDKVSKVV KKGVECLQIE DATA SEQUENCE GTLKKSLDFK NDINAEAHSW GMKNYEEWAK DLTDSQREAL DGYARQDYKE DATA SEQUENCE INNYLRNQGG SGNEKLDAQI KNISDALGKK PIPENITVYR WCGMPEFGYQ DATA SEQUENCE ISDPLPSLKD FEEQFLNTIK EDKGYMSTSL SSERLAAFGS RKIILRLQVP DATA SEQUENCE KGSTGAYLSA IGGFASEKEI LLDKDSKYHI DKVTEVIIKG VKRYVVDATL DATA SEQUENCE LT 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.689 174.700 -0.019 0.000 1.109 60 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 60 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 61 D N 1.938 122.327 120.400 -0.019 0.000 2.378 61 D HA 0.163 4.802 4.640 -0.001 0.000 0.238 61 D C 0.499 176.784 176.300 -0.026 0.000 1.180 61 D CA -0.091 53.898 54.000 -0.019 0.000 0.895 61 D CB 0.791 41.581 40.800 -0.017 0.000 1.192 61 D HN 0.540 nan 8.370 nan 0.000 0.438 62 K N 0.837 121.224 120.400 -0.022 0.000 2.412 62 K HA 0.224 4.544 4.320 -0.001 0.000 0.284 62 K C -1.292 175.285 176.600 -0.038 0.000 1.046 62 K CA -0.042 56.228 56.287 -0.028 0.000 0.999 62 K CB 0.144 32.636 32.500 -0.013 0.000 0.941 62 K HN 0.121 nan 8.250 nan 0.000 0.474 63 V N 4.375 124.249 119.914 -0.067 0.000 2.808 63 V HA 0.288 4.408 4.120 -0.001 0.000 0.308 63 V C -0.515 175.479 176.094 -0.167 0.000 1.099 63 V CA -1.063 61.180 62.300 -0.096 0.000 0.920 63 V CB 1.932 33.699 31.823 -0.093 0.000 1.014 63 V HN 0.729 nan 8.190 nan 0.000 0.425 64 E N 2.560 122.615 120.200 -0.241 0.000 2.349 64 E HA 0.479 4.829 4.350 -0.001 0.000 0.265 64 E C -1.008 175.308 176.600 -0.473 0.000 1.064 64 E CA -0.207 55.918 56.400 -0.459 0.000 0.886 64 E CB 1.756 31.050 29.700 -0.677 0.000 1.036 64 E HN 0.722 nan 8.360 nan 0.000 0.413 65 D N 1.694 121.740 120.400 -0.590 0.000 2.312 65 D HA 0.108 4.748 4.640 -0.001 0.000 0.229 65 D C -0.550 175.529 176.300 -0.369 0.000 1.337 65 D CA -0.403 53.396 54.000 -0.335 0.000 0.964 65 D CB -0.309 40.398 40.800 -0.155 0.000 1.456 65 D HN 0.189 nan 8.370 nan 0.000 0.547 66 F N 2.777 122.690 119.950 -0.061 0.000 2.748 66 F HA 0.137 4.663 4.527 -0.001 0.000 0.299 66 F C 1.994 177.768 175.800 -0.043 0.000 1.154 66 F CA 0.209 58.172 58.000 -0.061 0.000 1.446 66 F CB -0.035 38.914 39.000 -0.084 0.000 1.112 66 F HN 0.281 nan 8.300 nan 0.000 0.584 67 K N 0.069 120.536 120.400 0.113 0.000 2.844 67 K HA -0.367 3.952 4.320 -0.001 0.000 0.177 67 K C 0.876 177.395 176.600 -0.134 0.000 0.804 67 K CA 2.228 58.513 56.287 -0.004 0.000 0.458 67 K CB -1.099 31.408 32.500 0.012 0.000 0.759 67 K HN 0.289 nan 8.250 nan 0.000 0.761 68 E N 0.950 121.108 120.200 -0.070 0.000 2.538 68 E HA 0.047 4.396 4.350 -0.001 0.000 0.207 68 E C -0.646 175.934 176.600 -0.033 0.000 1.002 68 E CA -0.133 56.214 56.400 -0.088 0.000 0.952 68 E CB 0.451 30.104 29.700 -0.079 0.000 1.031 68 E HN 0.222 nan 8.360 nan 0.000 0.476 69 D N 1.345 121.759 120.400 0.023 0.000 2.435 69 D HA 0.038 4.678 4.640 -0.001 0.000 0.230 69 D C 0.521 176.822 176.300 0.001 0.000 1.215 69 D CA 0.085 54.107 54.000 0.037 0.000 0.947 69 D CB 0.648 41.507 40.800 0.099 0.000 1.048 69 D HN -0.122 nan 8.370 nan 0.000 0.512 70 K N 1.717 122.103 120.400 -0.024 0.000 2.147 70 K HA -0.140 4.180 4.320 -0.001 0.000 0.205 70 K C 1.586 178.152 176.600 -0.057 0.000 1.049 70 K CA 1.057 57.320 56.287 -0.040 0.000 0.936 70 K CB 0.283 32.771 32.500 -0.019 0.000 0.722 70 K HN 0.249 nan 8.250 nan 0.000 0.446 71 E N 0.645 120.824 120.200 -0.035 0.000 2.072 71 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 71 E C 1.743 178.303 176.600 -0.066 0.000 0.985 71 E CA 1.184 57.565 56.400 -0.031 0.000 0.801 71 E CB -0.030 29.667 29.700 -0.005 0.000 0.750 71 E HN 0.193 nan 8.360 nan 0.000 0.452 72 K N 0.124 120.483 120.400 -0.067 0.000 2.148 72 K HA -0.004 4.316 4.320 -0.001 0.000 0.204 72 K C 1.996 178.293 176.600 -0.505 0.000 1.050 72 K CA 1.011 57.250 56.287 -0.080 0.000 0.942 72 K CB -0.063 32.537 32.500 0.167 0.000 0.724 72 K HN 0.143 nan 8.250 nan 0.000 0.446 73 A N 1.529 123.903 122.820 -0.743 0.000 1.930 73 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 73 A C 2.003 179.338 177.584 -0.416 0.000 1.175 73 A CA 1.531 52.914 52.037 -1.090 0.000 0.627 73 A CB -0.395 18.248 19.000 -0.594 0.000 0.815 73 A HN 0.320 nan 8.150 nan 0.000 0.443 74 K N -0.028 120.253 120.400 -0.197 0.000 2.057 74 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 74 K C 1.856 178.339 176.600 -0.195 0.000 1.049 74 K CA 1.645 57.890 56.287 -0.071 0.000 0.931 74 K CB -0.184 32.341 32.500 0.042 0.000 0.714 74 K HN 0.634 nan 8.250 nan 0.000 0.440 75 E N -0.519 119.597 120.200 -0.140 0.000 2.051 75 E HA -0.233 4.117 4.350 -0.001 0.000 0.192 75 E C 1.722 178.260 176.600 -0.103 0.000 0.991 75 E CA 1.457 57.794 56.400 -0.106 0.000 0.799 75 E CB -0.253 29.428 29.700 -0.031 0.000 0.748 75 E HN 0.463 nan 8.360 nan 0.000 0.449 76 W N 1.378 122.515 121.300 -0.273 0.000 2.358 76 W HA -0.108 4.552 4.660 -0.001 0.000 0.303 76 W C 2.322 178.696 176.519 -0.243 0.000 1.208 76 W CA 2.032 59.273 57.345 -0.174 0.000 1.274 76 W CB -0.548 28.849 29.460 -0.105 0.000 1.138 76 W HN 0.036 nan 8.180 nan 0.000 0.515 77 G N 0.348 109.111 108.800 -0.061 0.000 2.421 77 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.216 77 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.216 77 G C 1.525 175.909 174.900 -0.860 0.000 1.171 77 G CA 1.253 46.146 45.100 -0.344 0.000 0.775 77 G HN 0.309 nan 8.290 nan 0.000 0.543 78 K N 0.186 119.934 120.400 -1.086 0.000 2.074 78 K HA -0.158 4.162 4.320 -0.001 0.000 0.209 78 K C 2.304 178.685 176.600 -0.365 0.000 1.048 78 K CA 1.613 57.438 56.287 -0.769 0.000 0.926 78 K CB -0.022 32.232 32.500 -0.409 0.000 0.713 78 K HN 0.199 nan 8.250 nan 0.000 0.444 79 E N 0.397 120.388 120.200 -0.349 0.000 2.158 79 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 79 E C 1.810 178.219 176.600 -0.318 0.000 0.982 79 E CA 0.740 56.973 56.400 -0.278 0.000 0.823 79 E CB 0.104 29.648 29.700 -0.260 0.000 0.766 79 E HN 0.235 nan 8.360 nan 0.000 0.468 80 K N 1.031 121.150 120.400 -0.469 0.000 2.228 80 K HA -0.050 4.270 4.320 -0.001 0.000 0.202 80 K C 1.869 178.360 176.600 -0.183 0.000 1.051 80 K CA 0.357 56.377 56.287 -0.445 0.000 0.960 80 K CB -0.006 32.017 32.500 -0.795 0.000 0.743 80 K HN 0.124 nan 8.250 nan 0.000 0.458 81 E N 2.149 122.286 120.200 -0.105 0.000 2.160 81 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 81 E C 1.295 177.929 176.600 0.057 0.000 0.991 81 E CA 1.206 57.649 56.400 0.071 0.000 0.810 81 E CB 0.191 30.009 29.700 0.196 0.000 0.742 81 E HN 0.286 nan 8.360 nan 0.000 0.466 82 K N 0.171 120.565 120.400 -0.011 0.000 2.211 82 K HA -0.089 4.231 4.320 -0.001 0.000 0.203 82 K C 2.033 178.639 176.600 0.009 0.000 1.050 82 K CA 1.062 57.345 56.287 -0.006 0.000 0.945 82 K CB -0.019 32.459 32.500 -0.037 0.000 0.732 82 K HN 0.197 nan 8.250 nan 0.000 0.451 83 E N -0.129 120.066 120.200 -0.008 0.000 2.274 83 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 83 E C 1.516 178.167 176.600 0.084 0.000 0.996 83 E CA 0.381 56.780 56.400 -0.001 0.000 0.840 83 E CB 0.002 29.660 29.700 -0.070 0.000 0.772 83 E HN 0.397 nan 8.360 nan 0.000 0.491 84 W N 1.589 122.839 121.300 -0.083 0.000 2.436 84 W HA -0.059 4.601 4.660 -0.001 0.000 0.284 84 W C 0.295 176.767 176.519 -0.079 0.000 1.225 84 W CA 1.080 58.373 57.345 -0.087 0.000 1.271 84 W CB 0.211 29.606 29.460 -0.108 0.000 1.114 84 W HN -0.109 nan 8.180 nan 0.000 0.559 85 K N -0.109 120.386 120.400 0.159 0.000 3.125 85 K HA -0.226 4.094 4.320 -0.001 0.000 0.268 85 K C -0.006 176.567 176.600 -0.046 0.000 1.078 85 K CA 0.258 56.570 56.287 0.042 0.000 0.775 85 K CB -2.110 30.421 32.500 0.052 0.000 1.253 85 K HN 0.123 nan 8.250 nan 0.000 0.486 86 L N 1.104 122.220 121.223 -0.178 0.000 2.417 86 L HA 0.133 4.473 4.340 -0.001 0.000 0.268 86 L C 1.636 178.396 176.870 -0.184 0.000 1.158 86 L CA -0.113 54.546 54.840 -0.302 0.000 0.819 86 L CB 0.599 42.317 42.059 -0.567 0.000 1.112 86 L HN 0.259 nan 8.230 nan 0.000 0.458 87 T N -0.884 113.576 114.554 -0.158 0.000 2.754 87 T HA 0.288 4.637 4.350 -0.001 0.000 0.286 87 T C 1.144 175.773 174.700 -0.118 0.000 0.997 87 T CA -0.147 61.889 62.100 -0.108 0.000 0.982 87 T CB 1.262 70.080 68.868 -0.083 0.000 1.027 87 T HN 0.644 nan 8.240 nan 0.000 0.529 88 A N 0.564 123.332 122.820 -0.086 0.000 1.969 88 A HA 0.021 4.340 4.320 -0.001 0.000 0.218 88 A C 2.465 179.998 177.584 -0.085 0.000 1.169 88 A CA 1.863 53.851 52.037 -0.081 0.000 0.635 88 A CB -1.646 17.319 19.000 -0.058 0.000 0.810 88 A HN 0.913 nan 8.150 nan 0.000 0.445 89 T N -0.071 114.436 114.554 -0.078 0.000 2.737 89 T HA -0.119 4.231 4.350 -0.001 0.000 0.265 89 T C 1.770 176.413 174.700 -0.096 0.000 1.038 89 T CA 1.605 63.662 62.100 -0.070 0.000 1.144 89 T CB -0.225 68.610 68.868 -0.055 0.000 0.866 89 T HN 0.653 nan 8.240 nan 0.000 0.434 90 E N 1.047 121.169 120.200 -0.130 0.000 2.051 90 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 90 E C 2.337 178.801 176.600 -0.226 0.000 0.991 90 E CA 1.035 57.324 56.400 -0.186 0.000 0.799 90 E CB -0.078 29.478 29.700 -0.240 0.000 0.748 90 E HN 0.434 nan 8.360 nan 0.000 0.449 91 K N 0.036 120.301 120.400 -0.225 0.000 2.103 91 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 91 K C 2.244 178.755 176.600 -0.148 0.000 1.048 91 K CA 1.128 57.282 56.287 -0.221 0.000 0.930 91 K CB -0.300 32.091 32.500 -0.182 0.000 0.716 91 K HN 0.168 nan 8.250 nan 0.000 0.444 92 G N 1.879 110.613 108.800 -0.109 0.000 2.418 92 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.217 92 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.217 92 G C 1.303 176.171 174.900 -0.053 0.000 1.158 92 G CA 0.771 45.828 45.100 -0.071 0.000 0.771 92 G HN 0.235 nan 8.290 nan 0.000 0.545 93 K N -0.804 119.559 120.400 -0.063 0.000 2.097 93 K HA 0.061 4.381 4.320 -0.001 0.000 0.205 93 K C 2.400 178.988 176.600 -0.020 0.000 1.050 93 K CA 1.197 57.466 56.287 -0.031 0.000 0.938 93 K CB -0.191 32.283 32.500 -0.043 0.000 0.718 93 K HN 0.269 nan 8.250 nan 0.000 0.442 94 M N 1.645 121.188 119.600 -0.095 0.000 2.132 94 M HA -0.102 4.377 4.480 -0.001 0.000 0.263 94 M C 1.419 177.719 176.300 0.001 0.000 1.065 94 M CA 1.590 56.832 55.300 -0.096 0.000 1.122 94 M CB -0.147 32.303 32.600 -0.251 0.000 1.365 94 M HN 0.034 nan 8.290 nan 0.000 0.411 95 N N 0.281 118.958 118.700 -0.037 0.000 2.188 95 N HA -0.104 4.635 4.740 -0.001 0.000 0.184 95 N C 1.348 176.865 175.510 0.013 0.000 1.018 95 N CA 1.481 54.520 53.050 -0.018 0.000 0.858 95 N CB -0.644 37.815 38.487 -0.047 0.000 0.989 95 N HN 0.613 nan 8.380 nan 0.000 0.426 96 N N 0.004 118.720 118.700 0.026 0.000 2.166 96 N HA -0.143 4.597 4.740 -0.001 0.000 0.186 96 N C 1.557 177.106 175.510 0.065 0.000 1.019 96 N CA 0.628 53.700 53.050 0.038 0.000 0.856 96 N CB -0.154 38.361 38.487 0.046 0.000 0.993 96 N HN 0.128 nan 8.380 nan 0.000 0.426 97 F N 1.894 121.829 119.950 -0.024 0.000 2.084 97 F HA -0.027 4.500 4.527 -0.001 0.000 0.296 97 F C 1.895 177.689 175.800 -0.010 0.000 1.111 97 F CA 1.094 59.087 58.000 -0.012 0.000 1.224 97 F CB -0.320 38.660 39.000 -0.033 0.000 0.991 97 F HN -0.080 nan 8.300 nan 0.000 0.471 98 L N -0.036 121.213 121.223 0.044 0.000 2.187 98 L HA -0.211 4.128 4.340 -0.001 0.000 0.213 98 L C 1.224 178.033 176.870 -0.102 0.000 1.100 98 L CA 1.278 56.093 54.840 -0.042 0.000 0.765 98 L CB -0.719 41.368 42.059 0.046 0.000 0.904 98 L HN 0.125 nan 8.230 nan 0.000 0.437 99 D N -0.541 119.813 120.400 -0.076 0.000 2.328 99 D HA -0.035 4.604 4.640 -0.001 0.000 0.221 99 D C 0.473 176.724 176.300 -0.082 0.000 1.072 99 D CA 0.133 54.096 54.000 -0.062 0.000 0.850 99 D CB -0.183 40.597 40.800 -0.033 0.000 0.922 99 D HN 0.166 nan 8.370 nan 0.000 0.516 100 N N 1.287 119.895 118.700 -0.153 0.000 2.735 100 N HA -0.235 4.505 4.740 -0.001 0.000 0.248 100 N C -0.302 175.172 175.510 -0.061 0.000 1.083 100 N CA 0.340 53.302 53.050 -0.147 0.000 0.703 100 N CB -1.134 37.284 38.487 -0.114 0.000 1.005 100 N HN 0.237 nan 8.380 nan 0.000 0.550 101 K N 1.003 121.383 120.400 -0.034 0.000 2.451 101 K HA 0.015 4.335 4.320 -0.001 0.000 0.280 101 K C 0.257 176.874 176.600 0.027 0.000 1.020 101 K CA 0.268 56.558 56.287 0.004 0.000 1.008 101 K CB 0.216 32.727 32.500 0.018 0.000 0.917 101 K HN 0.365 nan 8.250 nan 0.000 0.478 102 N N 3.678 122.398 118.700 0.033 0.000 2.714 102 N HA -0.213 4.527 4.740 -0.001 0.000 0.250 102 N C -0.986 174.565 175.510 0.069 0.000 1.117 102 N CA 1.396 54.478 53.050 0.054 0.000 0.719 102 N CB -1.006 37.524 38.487 0.071 0.000 1.081 102 N HN 0.885 nan 8.380 nan 0.000 0.557 103 D N -1.308 119.117 120.400 0.042 0.000 2.911 103 D HA -0.233 4.407 4.640 -0.001 0.000 0.227 103 D C 1.122 177.456 176.300 0.056 0.000 1.164 103 D CA 1.023 55.048 54.000 0.041 0.000 0.782 103 D CB -1.178 39.663 40.800 0.069 0.000 1.094 103 D HN 0.638 nan 8.370 nan 0.000 0.425 104 I N 0.078 120.680 120.570 0.053 0.000 2.361 104 I HA -0.229 3.940 4.170 -0.001 0.000 0.251 104 I C 2.310 178.459 176.117 0.054 0.000 1.133 104 I CA 1.417 62.785 61.300 0.113 0.000 1.413 104 I CB 0.079 38.196 38.000 0.195 0.000 1.073 104 I HN 0.003 nan 8.210 nan 0.000 0.424 105 K N -0.235 120.048 120.400 -0.195 0.000 2.116 105 K HA -0.110 4.209 4.320 -0.001 0.000 0.203 105 K C 1.904 178.477 176.600 -0.046 0.000 1.052 105 K CA 1.611 57.687 56.287 -0.352 0.000 0.952 105 K CB 0.029 32.178 32.500 -0.585 0.000 0.729 105 K HN 0.239 nan 8.250 nan 0.000 0.446 106 T N 0.924 115.468 114.554 -0.017 0.000 2.821 106 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 106 T C 1.202 175.942 174.700 0.068 0.000 1.046 106 T CA 1.517 63.638 62.100 0.035 0.000 1.139 106 T CB -0.219 68.669 68.868 0.033 0.000 0.871 106 T HN 0.401 nan 8.240 nan 0.000 0.454 107 N N -0.337 118.401 118.700 0.064 0.000 2.412 107 N HA 0.075 4.814 4.740 -0.001 0.000 0.184 107 N C 1.254 176.729 175.510 -0.058 0.000 1.101 107 N CA -0.133 52.915 53.050 -0.003 0.000 0.881 107 N CB -0.021 38.454 38.487 -0.021 0.000 0.969 107 N HN 0.302 nan 8.380 nan 0.000 0.459 108 Y N 2.531 122.818 120.300 -0.022 0.000 2.081 108 Y HA -0.313 4.237 4.550 -0.001 0.000 0.280 108 Y C 2.365 178.261 175.900 -0.007 0.000 1.163 108 Y CA 1.741 59.861 58.100 0.034 0.000 1.135 108 Y CB -0.091 38.501 38.460 0.220 0.000 0.970 108 Y HN -0.121 nan 8.280 nan 0.000 0.498 109 K N 0.214 120.643 120.400 0.049 0.000 2.032 109 K HA -0.296 4.023 4.320 -0.001 0.000 0.209 109 K C 2.272 178.895 176.600 0.038 0.000 1.048 109 K CA 1.969 58.276 56.287 0.033 0.000 0.927 109 K CB -0.365 32.239 32.500 0.173 0.000 0.712 109 K HN 0.571 nan 8.250 nan 0.000 0.441 110 E N 0.672 120.872 120.200 0.001 0.000 2.058 110 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 110 E C 1.994 178.518 176.600 -0.126 0.000 0.997 110 E CA 1.512 57.920 56.400 0.013 0.000 0.801 110 E CB -0.155 29.541 29.700 -0.007 0.000 0.746 110 E HN 0.376 nan 8.360 nan 0.000 0.450 111 I N 1.432 121.745 120.570 -0.428 0.000 2.151 111 I HA -0.306 3.864 4.170 -0.001 0.000 0.243 111 I C 2.732 178.651 176.117 -0.330 0.000 1.080 111 I CA 1.877 62.871 61.300 -0.510 0.000 1.339 111 I CB -0.715 36.944 38.000 -0.567 0.000 1.039 111 I HN 0.364 nan 8.210 nan 0.000 0.409 112 T N -1.872 112.389 114.554 -0.487 0.000 3.007 112 T HA -0.121 4.229 4.350 -0.001 0.000 0.270 112 T C 1.018 175.371 174.700 -0.579 0.000 1.107 112 T CA 0.978 62.718 62.100 -0.600 0.000 1.118 112 T CB -0.517 67.831 68.868 -0.866 0.000 0.889 112 T HN 0.276 nan 8.240 nan 0.000 0.506 113 F N 1.457 121.359 119.950 -0.081 0.000 2.735 113 F HA 0.485 5.012 4.527 -0.001 0.000 0.304 113 F C 0.873 176.794 175.800 0.203 0.000 1.119 113 F CA -0.910 57.160 58.000 0.117 0.000 1.280 113 F CB 0.496 39.557 39.000 0.101 0.000 0.994 113 F HN 0.030 nan 8.300 nan 0.000 0.520 114 S N 0.836 116.649 115.700 0.188 0.000 2.693 114 S HA 0.444 4.914 4.470 -0.001 0.000 0.276 114 S C -0.126 174.526 174.600 0.085 0.000 1.192 114 S CA -0.664 57.639 58.200 0.170 0.000 0.994 114 S CB 1.481 64.802 63.200 0.201 0.000 1.012 114 S HN 0.286 nan 8.310 nan 0.000 0.550 115 M N 2.200 121.829 119.600 0.048 0.000 2.250 115 M HA 0.482 4.961 4.480 -0.001 0.000 0.344 115 M C 0.077 176.377 176.300 0.000 0.000 1.150 115 M CA -0.611 54.670 55.300 -0.031 0.000 1.147 115 M CB 0.554 33.110 32.600 -0.072 0.000 1.498 115 M HN 0.722 nan 8.290 nan 0.000 0.461 116 A N 3.109 125.913 122.820 -0.028 0.000 2.567 116 A HA 0.396 4.715 4.320 -0.001 0.000 0.240 116 A C 1.112 178.695 177.584 -0.001 0.000 1.053 116 A CA 0.784 52.815 52.037 -0.009 0.000 0.755 116 A CB -0.946 18.038 19.000 -0.027 0.000 0.978 116 A HN 1.504 nan 8.150 nan 0.000 0.507 117 G N 1.617 110.429 108.800 0.021 0.000 2.259 117 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 117 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 117 G C 0.556 175.471 174.900 0.025 0.000 1.001 117 G CA 0.252 45.361 45.100 0.014 0.000 0.627 117 G HN 1.225 nan 8.290 nan 0.000 0.501 118 S N 0.372 116.111 115.700 0.064 0.000 2.580 118 S HA 0.539 5.009 4.470 -0.001 0.000 0.274 118 S C 0.558 175.298 174.600 0.234 0.000 1.329 118 S CA 0.217 58.467 58.200 0.083 0.000 1.036 118 S CB 0.109 63.437 63.200 0.213 0.000 0.919 118 S HN 1.011 nan 8.310 nan 0.000 0.515 119 F N 0.102 120.066 119.950 0.023 0.000 3.004 119 F HA -0.243 4.284 4.527 -0.000 0.000 0.264 119 F C 1.555 177.377 175.800 0.037 0.000 0.979 119 F CA 0.826 58.847 58.000 0.036 0.000 0.896 119 F CB -1.946 37.084 39.000 0.049 0.000 0.813 119 F HN 0.819 nan 8.300 nan 0.000 0.804 120 E N -0.845 119.432 120.200 0.128 0.000 2.204 120 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 120 E C 1.276 177.937 176.600 0.102 0.000 0.989 120 E CA 1.508 57.969 56.400 0.103 0.000 0.824 120 E CB -0.075 29.658 29.700 0.055 0.000 0.756 120 E HN 0.469 nan 8.360 nan 0.000 0.477 121 D N 1.499 121.960 120.400 0.101 0.000 2.117 121 D HA -0.126 4.514 4.640 -0.001 0.000 0.198 121 D C 1.690 178.065 176.300 0.124 0.000 0.982 121 D CA 1.229 55.285 54.000 0.094 0.000 0.828 121 D CB -0.109 40.739 40.800 0.080 0.000 0.967 121 D HN 0.254 nan 8.370 nan 0.000 0.464 122 E N 0.382 120.688 120.200 0.177 0.000 2.106 122 E HA -0.082 4.268 4.350 -0.001 0.000 0.192 122 E C 2.125 178.826 176.600 0.168 0.000 0.984 122 E CA 0.298 56.815 56.400 0.196 0.000 0.806 122 E CB -0.083 29.769 29.700 0.254 0.000 0.750 122 E HN 0.211 nan 8.360 nan 0.000 0.458 123 I N 1.253 121.916 120.570 0.154 0.000 2.264 123 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 123 I C 1.854 178.030 176.117 0.098 0.000 1.111 123 I CA 1.453 62.825 61.300 0.119 0.000 1.382 123 I CB -0.799 37.263 38.000 0.103 0.000 1.060 123 I HN 0.148 nan 8.210 nan 0.000 0.418 124 K N 0.471 120.925 120.400 0.089 0.000 2.063 124 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 124 K C 1.735 178.375 176.600 0.068 0.000 1.048 124 K CA 1.760 58.089 56.287 0.069 0.000 0.928 124 K CB -0.154 32.381 32.500 0.059 0.000 0.713 124 K HN 0.238 nan 8.250 nan 0.000 0.442 125 D N 0.782 121.231 120.400 0.081 0.000 2.117 125 D HA -0.080 4.560 4.640 -0.001 0.000 0.198 125 D C 1.797 178.137 176.300 0.067 0.000 0.982 125 D CA 0.836 54.879 54.000 0.073 0.000 0.828 125 D CB -0.043 40.818 40.800 0.102 0.000 0.967 125 D HN 0.067 nan 8.370 nan 0.000 0.464 126 L N 0.287 121.570 121.223 0.100 0.000 2.201 126 L HA -0.116 4.224 4.340 -0.001 0.000 0.212 126 L C 2.166 179.095 176.870 0.098 0.000 1.105 126 L CA 0.965 55.867 54.840 0.104 0.000 0.775 126 L CB -0.212 41.952 42.059 0.174 0.000 0.913 126 L HN -0.006 nan 8.230 nan 0.000 0.440 127 K N -0.302 120.150 120.400 0.086 0.000 2.057 127 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 127 K C 2.066 178.709 176.600 0.072 0.000 1.050 127 K CA 0.947 57.284 56.287 0.083 0.000 0.935 127 K CB 0.022 32.564 32.500 0.070 0.000 0.715 127 K HN 0.219 nan 8.250 nan 0.000 0.439 128 E N 0.859 121.086 120.200 0.046 0.000 2.106 128 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 128 E C 2.075 178.677 176.600 0.004 0.000 0.984 128 E CA 0.899 57.311 56.400 0.019 0.000 0.806 128 E CB -0.093 29.605 29.700 -0.004 0.000 0.750 128 E HN 0.345 nan 8.360 nan 0.000 0.458 129 I N 1.360 121.926 120.570 -0.007 0.000 2.226 129 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 129 I C 2.345 178.539 176.117 0.128 0.000 1.100 129 I CA 1.373 62.645 61.300 -0.047 0.000 1.374 129 I CB -0.245 37.658 38.000 -0.161 0.000 1.057 129 I HN 0.027 nan 8.210 nan 0.000 0.413 130 D N 1.178 121.694 120.400 0.194 0.000 2.123 130 D HA -0.213 4.427 4.640 -0.001 0.000 0.196 130 D C 2.098 178.565 176.300 0.278 0.000 0.992 130 D CA 1.433 55.610 54.000 0.295 0.000 0.833 130 D CB 0.096 41.019 40.800 0.204 0.000 0.954 130 D HN -0.015 nan 8.370 nan 0.000 0.455 131 K N -0.205 120.296 120.400 0.168 0.000 2.211 131 K HA -0.051 4.269 4.320 -0.001 0.000 0.203 131 K C 2.162 178.842 176.600 0.134 0.000 1.050 131 K CA 0.581 56.950 56.287 0.137 0.000 0.945 131 K CB -0.346 32.204 32.500 0.084 0.000 0.732 131 K HN 0.427 nan 8.250 nan 0.000 0.451 132 M N -0.613 119.036 119.600 0.082 0.000 2.213 132 M HA -0.082 4.398 4.480 -0.001 0.000 0.263 132 M C 1.503 177.915 176.300 0.186 0.000 1.062 132 M CA 1.426 56.728 55.300 0.003 0.000 1.105 132 M CB -0.388 32.035 32.600 -0.294 0.000 1.385 132 M HN -0.056 nan 8.290 nan 0.000 0.417 133 F N 0.680 120.803 119.950 0.287 0.000 2.699 133 F HA -0.129 4.397 4.527 -0.001 0.000 0.298 133 F C 1.662 177.548 175.800 0.144 0.000 1.154 133 F CA 0.752 58.902 58.000 0.250 0.000 1.457 133 F CB -0.360 38.751 39.000 0.186 0.000 1.106 133 F HN 0.160 nan 8.300 nan 0.000 0.585 134 D N -0.223 120.333 120.400 0.260 0.000 2.340 134 D HA -0.015 4.625 4.640 -0.001 0.000 0.220 134 D C 1.450 177.832 176.300 0.136 0.000 1.039 134 D CA 0.549 54.651 54.000 0.170 0.000 0.866 134 D CB -0.013 40.873 40.800 0.144 0.000 0.913 134 D HN 0.331 nan 8.370 nan 0.000 0.523 135 K N 0.580 121.091 120.400 0.184 0.000 2.372 135 K HA 0.056 4.376 4.320 -0.001 0.000 0.200 135 K C 0.679 177.348 176.600 0.115 0.000 1.022 135 K CA -0.044 56.357 56.287 0.190 0.000 1.125 135 K CB 0.784 33.440 32.500 0.261 0.000 0.855 135 K HN 0.085 nan 8.250 nan 0.000 0.524 136 T N -0.178 114.311 114.554 -0.108 0.000 2.900 136 T HA 0.091 4.441 4.350 -0.001 0.000 0.307 136 T C 0.246 174.813 174.700 -0.221 0.000 1.065 136 T CA -0.476 61.347 62.100 -0.462 0.000 1.105 136 T CB 0.890 69.442 68.868 -0.526 0.000 0.979 136 T HN 0.005 nan 8.240 nan 0.000 0.544 137 N N 1.746 120.298 118.700 -0.247 0.000 2.884 137 N HA 0.077 4.817 4.740 -0.001 0.000 0.211 137 N C -1.518 173.910 175.510 -0.137 0.000 1.442 137 N CA -0.508 52.465 53.050 -0.129 0.000 0.757 137 N CB 0.594 39.039 38.487 -0.070 0.000 1.461 137 N HN 0.615 nan 8.380 nan 0.000 0.557 138 L N 2.723 123.862 121.223 -0.140 0.000 2.433 138 L HA 0.254 4.594 4.340 -0.001 0.000 0.275 138 L C 1.549 178.388 176.870 -0.052 0.000 1.128 138 L CA 0.625 55.403 54.840 -0.103 0.000 0.875 138 L CB 0.673 42.680 42.059 -0.087 0.000 1.171 138 L HN 0.435 nan 8.230 nan 0.000 0.463 139 S N 2.626 118.293 115.700 -0.055 0.000 2.446 139 S HA 0.178 4.648 4.470 -0.001 0.000 0.225 139 S C 0.450 175.074 174.600 0.040 0.000 1.016 139 S CA 0.073 58.257 58.200 -0.026 0.000 0.943 139 S CB -0.224 62.936 63.200 -0.067 0.000 0.786 139 S HN 0.729 nan 8.310 nan 0.000 0.508 140 N N 0.223 118.996 118.700 0.122 0.000 2.277 140 N HA 0.510 5.249 4.740 -0.001 0.000 0.286 140 N C -1.658 173.980 175.510 0.213 0.000 1.140 140 N CA -0.495 52.675 53.050 0.200 0.000 0.799 140 N CB 2.108 40.798 38.487 0.339 0.000 1.596 140 N HN 0.007 nan 8.380 nan 0.000 0.473 141 S N 0.818 116.582 115.700 0.106 0.000 2.580 141 S HA 0.587 5.056 4.470 -0.001 0.000 0.274 141 S C -0.262 174.336 174.600 -0.003 0.000 1.329 141 S CA -0.430 57.794 58.200 0.040 0.000 1.036 141 S CB 0.212 63.409 63.200 -0.005 0.000 0.919 141 S HN 0.497 nan 8.310 nan 0.000 0.515 142 I N 1.272 121.808 120.570 -0.057 0.000 2.908 142 I HA 0.459 4.629 4.170 -0.001 0.000 0.300 142 I C -1.766 174.263 176.117 -0.146 0.000 1.385 142 I CA -0.961 60.238 61.300 -0.168 0.000 1.004 142 I CB 1.384 39.203 38.000 -0.301 0.000 1.309 142 I HN 0.556 nan 8.210 nan 0.000 0.449 143 I N 4.807 125.270 120.570 -0.179 0.000 2.342 143 I HA 0.310 4.480 4.170 -0.001 0.000 0.291 143 I C 0.129 176.129 176.117 -0.194 0.000 1.010 143 I CA -0.148 61.027 61.300 -0.207 0.000 1.308 143 I CB 1.662 39.517 38.000 -0.241 0.000 1.400 143 I HN 0.599 nan 8.210 nan 0.000 0.488 144 T N 2.474 116.894 114.554 -0.224 0.000 2.942 144 T HA 0.638 4.988 4.350 -0.001 0.000 0.289 144 T C -0.907 173.653 174.700 -0.234 0.000 1.044 144 T CA -0.699 61.355 62.100 -0.077 0.000 1.023 144 T CB 1.650 70.521 68.868 0.004 0.000 1.123 144 T HN 0.256 nan 8.240 nan 0.000 0.512 145 Y N -0.372 119.972 120.300 0.073 0.000 2.477 145 Y HA 0.756 5.306 4.550 -0.001 0.000 0.347 145 Y C 0.127 176.119 175.900 0.153 0.000 0.981 145 Y CA -1.087 57.064 58.100 0.084 0.000 1.033 145 Y CB 2.410 40.911 38.460 0.068 0.000 1.245 145 Y HN 0.810 nan 8.280 nan 0.000 0.455 146 K N 2.387 122.942 120.400 0.258 0.000 2.571 146 K HA 0.394 4.713 4.320 -0.001 0.000 0.252 146 K C -1.926 174.767 176.600 0.155 0.000 0.956 146 K CA -0.673 55.756 56.287 0.236 0.000 0.822 146 K CB 1.003 33.598 32.500 0.158 0.000 1.286 146 K HN 0.686 nan 8.250 nan 0.000 0.439 147 N N 2.446 121.221 118.700 0.125 0.000 2.438 147 N HA 0.358 5.098 4.740 -0.001 0.000 0.282 147 N C -0.709 174.852 175.510 0.086 0.000 1.037 147 N CA -0.443 52.654 53.050 0.078 0.000 0.942 147 N CB 1.795 40.304 38.487 0.037 0.000 1.136 147 N HN 0.411 nan 8.380 nan 0.000 0.481 148 V N -1.321 118.641 119.914 0.080 0.000 3.040 148 V HA 0.543 4.663 4.120 -0.001 0.000 0.312 148 V C -0.021 176.119 176.094 0.077 0.000 1.115 148 V CA -1.023 61.334 62.300 0.095 0.000 0.998 148 V CB 2.435 34.342 31.823 0.140 0.000 1.042 148 V HN 0.505 nan 8.190 nan 0.000 0.433 149 E N 4.147 124.398 120.200 0.086 0.000 2.338 149 E HA 0.298 4.647 4.350 -0.001 0.000 0.272 149 E C -1.721 174.949 176.600 0.115 0.000 1.029 149 E CA -1.842 54.610 56.400 0.085 0.000 0.872 149 E CB 1.947 31.695 29.700 0.080 0.000 1.015 149 E HN 0.632 nan 8.360 nan 0.000 0.417 150 P HA -0.233 nan 4.420 nan 0.000 0.216 150 P C 1.226 178.676 177.300 0.250 0.000 1.154 150 P CA 2.100 65.349 63.100 0.248 0.000 0.865 150 P CB -0.173 31.757 31.700 0.382 0.000 0.789 151 T N -2.819 111.840 114.554 0.175 0.000 2.962 151 T HA -0.117 4.233 4.350 -0.001 0.000 0.270 151 T C 1.816 176.584 174.700 0.114 0.000 1.088 151 T CA 1.973 64.153 62.100 0.132 0.000 1.127 151 T CB -1.775 67.142 68.868 0.082 0.000 0.883 151 T HN 0.287 nan 8.240 nan 0.000 0.493 152 T N 1.478 116.102 114.554 0.116 0.000 2.929 152 T HA 0.011 4.361 4.350 -0.001 0.000 0.271 152 T C 1.690 176.439 174.700 0.081 0.000 1.085 152 T CA 0.975 63.141 62.100 0.110 0.000 1.125 152 T CB -0.915 68.034 68.868 0.134 0.000 0.874 152 T HN 0.813 nan 8.240 nan 0.000 0.494 153 I N -2.827 117.784 120.570 0.068 0.000 3.877 153 I HA 0.693 4.862 4.170 -0.001 0.000 0.332 153 I C 1.271 177.461 176.117 0.121 0.000 1.525 153 I CA -0.293 60.987 61.300 -0.034 0.000 1.146 153 I CB -0.322 37.571 38.000 -0.179 0.000 1.137 153 I HN 0.282 nan 8.210 nan 0.000 0.424 154 G N 1.791 110.688 108.800 0.161 0.000 2.136 154 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.242 154 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.242 154 G C -0.168 174.932 174.900 0.334 0.000 0.989 154 G CA 0.046 45.264 45.100 0.197 0.000 0.682 154 G HN 0.484 nan 8.290 nan 0.000 0.522 155 F N 1.954 122.060 119.950 0.261 0.000 2.350 155 F HA 0.558 5.085 4.527 -0.001 0.000 0.365 155 F C 0.667 176.570 175.800 0.172 0.000 1.122 155 F CA -1.636 56.544 58.000 0.299 0.000 1.139 155 F CB 0.585 39.864 39.000 0.465 0.000 1.220 155 F HN -0.014 nan 8.300 nan 0.000 0.499 156 N N 4.557 123.071 118.700 -0.310 0.000 2.251 156 N HA 0.066 4.806 4.740 -0.001 0.000 0.217 156 N C -0.257 175.034 175.510 -0.365 0.000 1.124 156 N CA 0.018 52.914 53.050 -0.256 0.000 0.843 156 N CB 0.326 38.724 38.487 -0.148 0.000 1.024 156 N HN 0.409 nan 8.380 nan 0.000 0.501 157 K N -0.023 119.932 120.400 -0.741 0.000 2.211 157 K HA 0.284 4.603 4.320 -0.001 0.000 0.237 157 K C 0.066 176.530 176.600 -0.225 0.000 1.002 157 K CA -0.554 55.457 56.287 -0.461 0.000 0.885 157 K CB 1.175 33.398 32.500 -0.463 0.000 1.136 157 K HN -0.205 nan 8.250 nan 0.000 0.448 158 S N 0.860 116.531 115.700 -0.047 0.000 2.537 158 S HA 0.051 4.521 4.470 -0.001 0.000 0.286 158 S C 0.503 175.210 174.600 0.177 0.000 1.299 158 S CA -0.262 57.971 58.200 0.055 0.000 1.067 158 S CB 0.112 63.339 63.200 0.044 0.000 0.864 158 S HN 0.521 nan 8.310 nan 0.000 0.494 159 L N 5.459 126.812 121.223 0.216 0.000 2.445 159 L HA 0.373 4.713 4.340 -0.001 0.000 0.207 159 L C 1.014 177.950 176.870 0.110 0.000 1.053 159 L CA 1.130 56.122 54.840 0.254 0.000 0.841 159 L CB -0.009 42.209 42.059 0.266 0.000 1.074 159 L HN 0.832 nan 8.230 nan 0.000 0.479 160 T N -2.102 112.498 114.554 0.078 0.000 2.950 160 T HA 0.593 4.943 4.350 -0.001 0.000 0.288 160 T C -0.475 174.247 174.700 0.037 0.000 1.035 160 T CA -0.665 61.460 62.100 0.041 0.000 1.028 160 T CB 1.666 70.549 68.868 0.026 0.000 1.109 160 T HN 0.221 nan 8.240 nan 0.000 0.514 161 E N 0.909 121.124 120.200 0.025 0.000 2.731 161 E HA 0.473 4.823 4.350 -0.001 0.000 0.248 161 E C 0.686 177.294 176.600 0.014 0.000 1.084 161 E CA -0.712 55.700 56.400 0.021 0.000 0.776 161 E CB 0.727 30.439 29.700 0.021 0.000 1.404 161 E HN 1.190 nan 8.360 nan 0.000 0.395 162 G N 3.411 112.219 108.800 0.013 0.000 2.556 162 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.283 162 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.283 162 G C 0.491 175.394 174.900 0.005 0.000 1.177 162 G CA 0.083 45.188 45.100 0.008 0.000 0.978 162 G HN 0.511 nan 8.290 nan 0.000 0.554 163 N N 2.224 120.925 118.700 0.001 0.000 2.434 163 N HA 0.155 4.895 4.740 -0.001 0.000 0.196 163 N C 0.905 176.411 175.510 -0.006 0.000 1.183 163 N CA 1.408 54.456 53.050 -0.004 0.000 0.849 163 N CB 0.069 38.553 38.487 -0.005 0.000 0.992 163 N HN 1.005 nan 8.380 nan 0.000 0.460 164 T N -2.127 112.425 114.554 -0.003 0.000 2.932 164 T HA 0.532 4.882 4.350 -0.001 0.000 0.289 164 T C -0.034 174.663 174.700 -0.004 0.000 1.039 164 T CA -0.778 61.319 62.100 -0.005 0.000 1.024 164 T CB 1.942 70.810 68.868 0.000 0.000 1.090 164 T HN -0.233 nan 8.240 nan 0.000 0.496 165 I N 3.022 123.586 120.570 -0.010 0.000 2.353 165 I HA 0.291 4.461 4.170 -0.001 0.000 0.293 165 I C 0.723 176.846 176.117 0.009 0.000 0.992 165 I CA -0.822 60.472 61.300 -0.011 0.000 1.268 165 I CB 1.128 39.102 38.000 -0.043 0.000 1.387 165 I HN 0.828 nan 8.210 nan 0.000 0.478 166 N N 3.922 122.642 118.700 0.032 0.000 2.411 166 N HA -0.040 4.700 4.740 -0.001 0.000 0.261 166 N C 0.890 176.428 175.510 0.047 0.000 1.248 166 N CA 0.458 53.536 53.050 0.047 0.000 0.885 166 N CB 0.972 39.504 38.487 0.074 0.000 1.062 166 N HN 0.488 nan 8.380 nan 0.000 0.471 167 S N 3.006 118.729 115.700 0.038 0.000 2.359 167 S HA -0.144 4.325 4.470 -0.001 0.000 0.224 167 S C 0.988 175.621 174.600 0.055 0.000 1.035 167 S CA 1.087 59.309 58.200 0.037 0.000 1.018 167 S CB -0.036 63.181 63.200 0.029 0.000 0.876 167 S HN 0.669 nan 8.310 nan 0.000 0.448 168 D N 1.485 121.925 120.400 0.066 0.000 2.219 168 D HA 0.037 4.676 4.640 -0.001 0.000 0.205 168 D C 2.110 178.490 176.300 0.134 0.000 0.970 168 D CA 0.956 55.006 54.000 0.084 0.000 0.851 168 D CB -0.275 40.570 40.800 0.074 0.000 0.943 168 D HN 0.401 nan 8.370 nan 0.000 0.488 169 A N 1.158 124.069 122.820 0.153 0.000 1.877 169 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 169 A C 2.290 180.005 177.584 0.218 0.000 1.186 169 A CA 1.245 53.436 52.037 0.257 0.000 0.620 169 A CB -0.543 18.593 19.000 0.227 0.000 0.822 169 A HN 0.123 nan 8.150 nan 0.000 0.443 170 M N -0.593 119.067 119.600 0.100 0.000 2.108 170 M HA -0.189 4.291 4.480 -0.001 0.000 0.261 170 M C 2.577 178.960 176.300 0.137 0.000 1.066 170 M CA 1.507 56.849 55.300 0.069 0.000 1.107 170 M CB -0.542 32.070 32.600 0.019 0.000 1.356 170 M HN 0.508 nan 8.290 nan 0.000 0.406 171 A N 0.205 123.097 122.820 0.120 0.000 1.883 171 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 171 A C 1.987 179.658 177.584 0.146 0.000 1.186 171 A CA 1.774 53.878 52.037 0.111 0.000 0.624 171 A CB -0.801 18.249 19.000 0.085 0.000 0.822 171 A HN 0.589 nan 8.150 nan 0.000 0.444 172 Q N -2.035 117.890 119.800 0.208 0.000 2.084 172 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 172 Q C 1.944 178.130 176.000 0.310 0.000 0.978 172 Q CA 1.548 57.510 55.803 0.266 0.000 0.844 172 Q CB -0.292 28.669 28.738 0.373 0.000 0.898 172 Q HN 0.728 nan 8.270 nan 0.000 0.426 173 F N 1.713 121.728 119.950 0.109 0.000 2.102 173 F HA -0.197 4.330 4.527 -0.001 0.000 0.298 173 F C 1.963 177.811 175.800 0.081 0.000 1.105 173 F CA 1.502 59.446 58.000 -0.094 0.000 1.239 173 F CB 0.130 38.853 39.000 -0.460 0.000 0.991 173 F HN -0.133 nan 8.300 nan 0.000 0.474 174 K N -0.130 120.404 120.400 0.224 0.000 2.057 174 K HA -0.235 4.085 4.320 -0.001 0.000 0.207 174 K C 2.077 178.694 176.600 0.029 0.000 1.049 174 K CA 1.684 58.051 56.287 0.133 0.000 0.931 174 K CB -0.368 32.204 32.500 0.119 0.000 0.714 174 K HN 0.377 nan 8.250 nan 0.000 0.440 175 E N 1.167 121.382 120.200 0.025 0.000 2.153 175 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 175 E C 2.129 178.676 176.600 -0.088 0.000 0.988 175 E CA 1.098 57.491 56.400 -0.013 0.000 0.811 175 E CB 0.176 29.884 29.700 0.014 0.000 0.746 175 E HN 0.282 nan 8.360 nan 0.000 0.466 176 Q N -1.171 118.519 119.800 -0.184 0.000 2.212 176 Q HA -0.068 4.272 4.340 -0.001 0.000 0.199 176 Q C 1.114 176.699 176.000 -0.691 0.000 0.950 176 Q CA 1.096 56.627 55.803 -0.454 0.000 0.863 176 Q CB 0.158 28.517 28.738 -0.631 0.000 0.944 176 Q HN 0.313 nan 8.270 nan 0.000 0.465 177 F N -0.517 119.261 119.950 -0.286 0.000 2.712 177 F HA 0.210 4.737 4.527 -0.001 0.000 0.297 177 F C 0.307 175.988 175.800 -0.199 0.000 1.114 177 F CA -0.818 57.004 58.000 -0.296 0.000 1.305 177 F CB 0.468 39.150 39.000 -0.530 0.000 1.086 177 F HN 0.017 nan 8.300 nan 0.000 0.599 178 L N 1.794 123.023 121.223 0.011 0.000 2.499 178 L HA 0.037 4.376 4.340 -0.001 0.000 0.273 178 L C 0.521 177.352 176.870 -0.065 0.000 1.195 178 L CA 0.308 55.140 54.840 -0.012 0.000 0.882 178 L CB -0.237 41.829 42.059 0.011 0.000 1.133 178 L HN 0.274 nan 8.230 nan 0.000 0.483 179 D N 2.070 122.395 120.400 -0.126 0.000 3.079 179 D HA -0.201 4.439 4.640 -0.001 0.000 0.214 179 D C 0.183 176.392 176.300 -0.151 0.000 1.145 179 D CA 1.048 54.964 54.000 -0.140 0.000 0.958 179 D CB -0.474 40.316 40.800 -0.018 0.000 1.117 179 D HN 0.667 nan 8.370 nan 0.000 0.416 180 R N -0.002 120.386 120.500 -0.187 0.000 2.923 180 R HA 0.504 4.843 4.340 -0.001 0.000 0.252 180 R C -0.334 175.922 176.300 -0.075 0.000 1.130 180 R CA -0.813 55.240 56.100 -0.078 0.000 1.043 180 R CB 1.218 31.490 30.300 -0.047 0.000 1.205 180 R HN -0.156 nan 8.270 nan 0.000 0.495 181 D N 1.128 121.559 120.400 0.053 0.000 2.168 181 D HA 0.328 4.968 4.640 -0.001 0.000 0.246 181 D C -0.300 176.044 176.300 0.073 0.000 1.050 181 D CA -0.193 53.864 54.000 0.095 0.000 0.857 181 D CB 1.738 42.620 40.800 0.136 0.000 1.169 181 D HN 0.256 nan 8.370 nan 0.000 0.453 182 I N 1.803 122.413 120.570 0.066 0.000 2.330 182 I HA 0.122 4.292 4.170 -0.001 0.000 0.289 182 I C 0.227 176.291 176.117 -0.088 0.000 1.001 182 I CA -0.851 60.421 61.300 -0.046 0.000 1.193 182 I CB 1.160 39.053 38.000 -0.178 0.000 1.345 182 I HN -0.061 nan 8.210 nan 0.000 0.461 183 K N 7.059 127.390 120.400 -0.114 0.000 2.211 183 K HA 0.476 4.796 4.320 -0.001 0.000 0.275 183 K C -1.182 175.335 176.600 -0.138 0.000 1.024 183 K CA -0.073 56.199 56.287 -0.024 0.000 0.887 183 K CB 0.491 32.989 32.500 -0.004 0.000 1.084 183 K HN 0.178 nan 8.250 nan 0.000 0.463 184 F N 1.551 121.532 119.950 0.053 0.000 2.408 184 F HA 0.263 4.790 4.527 -0.001 0.000 0.325 184 F C 1.322 177.166 175.800 0.072 0.000 1.082 184 F CA -0.356 57.682 58.000 0.064 0.000 1.032 184 F CB 1.093 40.126 39.000 0.056 0.000 1.259 184 F HN 0.589 nan 8.300 nan 0.000 0.503 185 D N -0.658 119.913 120.400 0.284 0.000 2.346 185 D HA 0.039 4.678 4.640 -0.001 0.000 0.206 185 D C 0.502 176.980 176.300 0.296 0.000 1.001 185 D CA 0.717 54.867 54.000 0.250 0.000 0.871 185 D CB 0.699 41.645 40.800 0.244 0.000 0.943 185 D HN 0.299 nan 8.370 nan 0.000 0.518 186 S N -1.432 114.408 115.700 0.233 0.000 2.705 186 S HA 0.324 4.794 4.470 -0.001 0.000 0.280 186 S C -1.418 173.143 174.600 -0.065 0.000 1.174 186 S CA -0.738 57.502 58.200 0.066 0.000 0.823 186 S CB 0.299 63.581 63.200 0.138 0.000 1.162 186 S HN -0.074 nan 8.310 nan 0.000 0.487 187 Y N 1.266 121.524 120.300 -0.070 0.000 2.810 187 Y HA 0.164 4.714 4.550 -0.001 0.000 0.332 187 Y C 0.436 176.312 175.900 -0.040 0.000 1.243 187 Y CA 0.178 58.228 58.100 -0.082 0.000 1.537 187 Y CB 0.254 38.670 38.460 -0.073 0.000 1.265 187 Y HN 0.387 nan 8.280 nan 0.000 0.572 188 L N 6.595 127.833 121.223 0.024 0.000 2.295 188 L HA 0.213 4.553 4.340 -0.001 0.000 0.288 188 L C -0.605 176.253 176.870 -0.020 0.000 1.079 188 L CA -0.716 54.050 54.840 -0.124 0.000 0.830 188 L CB -0.179 41.660 42.059 -0.366 0.000 1.200 188 L HN 0.547 nan 8.230 nan 0.000 0.438 189 D N 3.067 123.469 120.400 0.003 0.000 2.373 189 D HA 0.303 4.943 4.640 -0.001 0.000 0.227 189 D C -0.114 176.130 176.300 -0.093 0.000 1.091 189 D CA -0.401 53.596 54.000 -0.004 0.000 0.840 189 D CB 1.022 41.835 40.800 0.022 0.000 1.060 189 D HN 0.498 nan 8.370 nan 0.000 0.502 190 T N -0.663 113.831 114.554 -0.101 0.000 2.950 190 T HA 0.392 4.742 4.350 -0.001 0.000 0.288 190 T C 0.047 174.638 174.700 -0.181 0.000 1.035 190 T CA -0.843 61.197 62.100 -0.100 0.000 1.028 190 T CB 1.798 70.660 68.868 -0.009 0.000 1.109 190 T HN 0.390 nan 8.240 nan 0.000 0.514 191 H N 0.513 119.660 119.070 0.127 0.000 2.525 191 H HA 0.395 4.951 4.556 -0.001 0.000 0.340 191 H C 0.675 176.120 175.328 0.195 0.000 1.168 191 H CA -0.801 55.333 56.048 0.143 0.000 1.247 191 H CB 1.791 31.622 29.762 0.115 0.000 1.568 191 H HN 0.485 nan 8.280 nan 0.000 0.536 192 L N 0.638 122.031 121.223 0.283 0.000 2.591 192 L HA 0.046 4.385 4.340 -0.001 0.000 0.228 192 L C 0.564 177.583 176.870 0.248 0.000 1.133 192 L CA 0.414 55.398 54.840 0.240 0.000 0.880 192 L CB -0.040 42.110 42.059 0.151 0.000 1.033 192 L HN 0.590 nan 8.230 nan 0.000 0.450 193 T N -3.656 110.986 114.554 0.146 0.000 2.883 193 T HA 0.681 5.030 4.350 -0.001 0.000 0.301 193 T C -0.284 174.119 174.700 -0.494 0.000 1.158 193 T CA -0.671 61.338 62.100 -0.151 0.000 1.007 193 T CB 2.151 70.958 68.868 -0.101 0.000 1.186 193 T HN -0.012 nan 8.240 nan 0.000 0.499 194 A N 2.193 124.400 122.820 -1.023 0.000 2.540 194 A HA 0.451 4.771 4.320 -0.001 0.000 0.239 194 A C 0.383 177.758 177.584 -0.348 0.000 1.061 194 A CA -0.142 51.380 52.037 -0.859 0.000 0.758 194 A CB -0.153 18.454 19.000 -0.656 0.000 0.991 194 A HN 0.686 nan 8.150 nan 0.000 0.502 195 Q N 1.438 121.107 119.800 -0.219 0.000 2.235 195 Q HA 0.262 4.601 4.340 -0.001 0.000 0.256 195 Q C -0.372 175.551 176.000 -0.128 0.000 0.951 195 Q CA -0.680 55.007 55.803 -0.193 0.000 0.890 195 Q CB 1.156 29.744 28.738 -0.250 0.000 1.279 195 Q HN 0.746 nan 8.270 nan 0.000 0.444 196 Q N 0.854 120.585 119.800 -0.116 0.000 2.361 196 Q HA 0.139 4.479 4.340 -0.001 0.000 0.276 196 Q C -0.297 175.668 176.000 -0.060 0.000 1.022 196 Q CA 0.058 55.814 55.803 -0.077 0.000 0.898 196 Q CB 0.403 29.102 28.738 -0.066 0.000 1.246 196 Q HN 0.317 nan 8.270 nan 0.000 0.410 197 V N 2.568 122.456 119.914 -0.043 0.000 2.530 197 V HA 0.180 4.299 4.120 -0.001 0.000 0.282 197 V C 0.846 176.926 176.094 -0.022 0.000 1.048 197 V CA -0.162 62.121 62.300 -0.029 0.000 0.997 197 V CB 1.114 32.922 31.823 -0.025 0.000 0.987 197 V HN 0.936 nan 8.190 nan 0.000 0.477 198 S N 3.123 118.814 115.700 -0.014 0.000 2.690 198 S HA 0.288 4.758 4.470 -0.001 0.000 0.285 198 S C 1.414 176.012 174.600 -0.003 0.000 1.135 198 S CA 0.273 58.468 58.200 -0.007 0.000 1.020 198 S CB 1.304 64.504 63.200 -0.001 0.000 1.159 198 S HN 0.635 nan 8.310 nan 0.000 0.534 199 S N 0.088 115.789 115.700 0.002 0.000 2.371 199 S HA 0.017 4.486 4.470 -0.001 0.000 0.224 199 S C 1.502 176.108 174.600 0.011 0.000 1.029 199 S CA 0.997 59.200 58.200 0.005 0.000 0.978 199 S CB -0.569 62.636 63.200 0.008 0.000 0.833 199 S HN 0.701 nan 8.310 nan 0.000 0.466 200 K N 0.310 120.721 120.400 0.017 0.000 2.335 200 K HA 0.190 4.510 4.320 -0.001 0.000 0.195 200 K C 0.167 176.786 176.600 0.031 0.000 1.058 200 K CA 0.231 56.534 56.287 0.027 0.000 0.988 200 K CB 0.218 32.737 32.500 0.033 0.000 0.880 200 K HN 0.365 nan 8.250 nan 0.000 0.513 201 E N 2.154 122.370 120.200 0.026 0.000 1.972 201 E HA 0.074 4.424 4.350 -0.001 0.000 0.292 201 E C 0.276 176.883 176.600 0.011 0.000 1.193 201 E CA -0.155 56.263 56.400 0.030 0.000 1.228 201 E CB 0.379 30.099 29.700 0.035 0.000 1.167 201 E HN 0.053 nan 8.360 nan 0.000 0.479 202 R N 0.728 121.229 120.500 0.001 0.000 2.359 202 R HA 0.123 4.462 4.340 -0.001 0.000 0.231 202 R C 0.025 176.280 176.300 -0.075 0.000 0.913 202 R CA 0.033 56.115 56.100 -0.031 0.000 1.075 202 R CB 0.470 30.751 30.300 -0.031 0.000 1.087 202 R HN 0.107 nan 8.270 nan 0.000 0.515 203 V N 2.668 122.546 119.914 -0.061 0.000 2.347 203 V HA 0.350 4.470 4.120 -0.001 0.000 0.280 203 V C 0.332 176.406 176.094 -0.034 0.000 1.021 203 V CA -0.610 61.625 62.300 -0.107 0.000 0.847 203 V CB 1.844 33.612 31.823 -0.092 0.000 0.990 203 V HN 0.031 nan 8.190 nan 0.000 0.444 204 I N 6.237 126.785 120.570 -0.038 0.000 2.315 204 I HA 0.346 4.516 4.170 -0.001 0.000 0.291 204 I C -0.331 175.803 176.117 0.029 0.000 1.006 204 I CA -0.266 61.047 61.300 0.022 0.000 1.265 204 I CB 1.099 39.120 38.000 0.036 0.000 1.387 204 I HN 0.357 nan 8.210 nan 0.000 0.475 205 L N 7.425 128.683 121.223 0.058 0.000 2.255 205 L HA 0.390 4.729 4.340 -0.001 0.000 0.289 205 L C 0.157 177.015 176.870 -0.020 0.000 1.046 205 L CA -0.409 54.455 54.840 0.040 0.000 0.816 205 L CB 0.725 42.831 42.059 0.079 0.000 1.197 205 L HN 0.533 nan 8.230 nan 0.000 0.427 206 K N 3.930 124.278 120.400 -0.088 0.000 2.357 206 K HA 0.437 4.757 4.320 -0.001 0.000 0.251 206 K C -1.210 175.267 176.600 -0.205 0.000 1.069 206 K CA -0.459 55.666 56.287 -0.270 0.000 0.994 206 K CB 0.926 33.285 32.500 -0.235 0.000 1.411 206 K HN 0.363 nan 8.250 nan 0.000 0.450 207 V N 3.392 123.183 119.914 -0.206 0.000 2.370 207 V HA 0.192 4.312 4.120 -0.001 0.000 0.279 207 V C 0.129 176.137 176.094 -0.143 0.000 1.029 207 V CA -0.781 61.442 62.300 -0.128 0.000 0.870 207 V CB 1.444 33.213 31.823 -0.090 0.000 0.984 207 V HN 0.661 nan 8.190 nan 0.000 0.451 208 T N 4.892 119.384 114.554 -0.104 0.000 2.761 208 T HA 0.315 4.664 4.350 -0.001 0.000 0.296 208 T C 0.035 174.684 174.700 -0.085 0.000 0.934 208 T CA -0.062 61.979 62.100 -0.097 0.000 1.091 208 T CB 0.885 69.711 68.868 -0.069 0.000 0.896 208 T HN 0.404 nan 8.240 nan 0.000 0.515 209 V N 8.373 128.232 119.914 -0.092 0.000 2.277 209 V HA 0.284 4.404 4.120 -0.001 0.000 0.269 209 V C -1.807 174.241 176.094 -0.078 0.000 1.036 209 V CA -1.955 60.284 62.300 -0.102 0.000 0.821 209 V CB 0.678 32.445 31.823 -0.093 0.000 1.052 209 V HN 0.719 nan 8.190 nan 0.000 0.462 210 P HA 0.144 nan 4.420 nan 0.000 0.275 210 P C 0.815 178.086 177.300 -0.049 0.000 1.228 210 P CA -0.085 62.986 63.100 -0.048 0.000 0.786 210 P CB 1.589 33.268 31.700 -0.035 0.000 0.927 211 S N 1.586 117.274 115.700 -0.019 0.000 2.395 211 S HA 0.071 4.541 4.470 -0.001 0.000 0.225 211 S C 1.676 176.266 174.600 -0.016 0.000 1.027 211 S CA 0.922 59.113 58.200 -0.014 0.000 0.965 211 S CB -1.503 61.703 63.200 0.012 0.000 0.812 211 S HN 0.780 nan 8.310 nan 0.000 0.482 212 G N 2.186 110.983 108.800 -0.005 0.000 2.153 212 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.252 212 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.252 212 G C 0.652 175.556 174.900 0.007 0.000 0.994 212 G CA 0.890 45.994 45.100 0.007 0.000 0.698 212 G HN 0.694 nan 8.290 nan 0.000 0.521 213 K N 0.129 120.531 120.400 0.003 0.000 2.049 213 K HA -0.145 4.175 4.320 -0.001 0.000 0.219 213 K C 2.146 178.749 176.600 0.005 0.000 1.056 213 K CA 2.255 58.544 56.287 0.003 0.000 0.946 213 K CB -0.738 31.765 32.500 0.004 0.000 0.723 213 K HN 0.692 nan 8.250 nan 0.000 0.453 214 G N 0.733 109.537 108.800 0.007 0.000 3.496 214 G HA2 0.128 4.088 3.960 -0.001 0.000 0.273 214 G HA3 0.128 4.088 3.960 -0.001 0.000 0.273 214 G C -0.264 174.641 174.900 0.009 0.000 1.279 214 G CA 0.092 45.196 45.100 0.007 0.000 1.041 214 G HN 0.456 nan 8.290 nan 0.000 0.539 215 S N -2.183 113.524 115.700 0.012 0.000 2.751 215 S HA 0.509 4.979 4.470 -0.001 0.000 0.310 215 S C 0.956 175.568 174.600 0.020 0.000 1.128 215 S CA 0.141 58.350 58.200 0.016 0.000 0.931 215 S CB 1.635 64.847 63.200 0.020 0.000 1.177 215 S HN -0.049 nan 8.310 nan 0.000 0.530 216 T N 0.297 114.865 114.554 0.023 0.000 3.088 216 T HA 0.134 4.484 4.350 -0.001 0.000 0.259 216 T C 0.680 175.402 174.700 0.036 0.000 1.122 216 T CA 1.144 63.260 62.100 0.027 0.000 1.095 216 T CB -0.897 67.986 68.868 0.025 0.000 0.930 216 T HN 0.924 nan 8.240 nan 0.000 0.508 217 T N 1.131 115.709 114.554 0.040 0.000 3.401 217 T HA 0.552 4.901 4.350 -0.001 0.000 0.341 217 T C -2.977 171.761 174.700 0.064 0.000 1.674 217 T CA -1.666 60.467 62.100 0.055 0.000 1.600 217 T CB 0.800 69.704 68.868 0.061 0.000 0.974 217 T HN 0.041 nan 8.240 nan 0.000 0.672 218 P HA 0.191 nan 4.420 nan 0.000 0.267 218 P C 0.147 177.484 177.300 0.062 0.000 1.200 218 P CA -0.013 63.109 63.100 0.036 0.000 0.772 218 P CB 0.340 32.050 31.700 0.017 0.000 0.855 219 T N 3.414 117.982 114.554 0.024 0.000 2.853 219 T HA 0.058 4.407 4.350 -0.001 0.000 0.298 219 T C 0.485 175.181 174.700 -0.007 0.000 0.978 219 T CA -0.120 61.978 62.100 -0.003 0.000 1.152 219 T CB -0.079 68.691 68.868 -0.164 0.000 0.914 219 T HN 0.228 nan 8.240 nan 0.000 0.539 220 K N 2.861 123.350 120.400 0.148 0.000 2.155 220 K HA 0.490 4.810 4.320 -0.001 0.000 0.240 220 K C -0.126 176.541 176.600 0.111 0.000 1.193 220 K CA -0.303 56.084 56.287 0.166 0.000 1.104 220 K CB 0.120 32.806 32.500 0.311 0.000 1.558 220 K HN 0.657 nan 8.250 nan 0.000 0.313 221 A N 1.044 123.797 122.820 -0.112 0.000 2.587 221 A HA 0.867 5.187 4.320 -0.001 0.000 0.293 221 A C -0.677 176.626 177.584 -0.469 0.000 1.087 221 A CA -0.659 51.278 52.037 -0.167 0.000 0.692 221 A CB 2.067 20.966 19.000 -0.168 0.000 1.291 221 A HN 0.524 nan 8.150 nan 0.000 0.407 222 G N -0.828 107.643 108.800 -0.548 0.000 2.646 222 G HA2 0.591 4.550 3.960 -0.001 0.000 0.291 222 G HA3 0.591 4.550 3.960 -0.001 0.000 0.291 222 G C -1.601 173.291 174.900 -0.013 0.000 1.445 222 G CA -0.417 44.307 45.100 -0.627 0.000 0.814 222 G HN 1.120 nan 8.290 nan 0.000 0.495 223 V N 1.110 121.122 119.914 0.164 0.000 2.509 223 V HA 0.618 4.737 4.120 -0.001 0.000 0.284 223 V C 0.160 176.475 176.094 0.368 0.000 1.047 223 V CA -0.459 62.002 62.300 0.268 0.000 0.952 223 V CB 1.262 33.198 31.823 0.187 0.000 0.988 223 V HN 0.682 nan 8.190 nan 0.000 0.469 224 I N 4.358 125.096 120.570 0.280 0.000 2.730 224 I HA 0.508 4.678 4.170 -0.001 0.000 0.298 224 I C -1.341 174.817 176.117 0.068 0.000 1.089 224 I CA -1.092 60.295 61.300 0.146 0.000 1.041 224 I CB 2.160 40.189 38.000 0.049 0.000 1.235 224 I HN 0.549 nan 8.210 nan 0.000 0.423 225 L N 7.931 129.128 121.223 -0.043 0.000 2.261 225 L HA 0.488 4.828 4.340 -0.001 0.000 0.289 225 L C -0.881 175.889 176.870 -0.167 0.000 1.059 225 L CA 0.292 54.987 54.840 -0.242 0.000 0.816 225 L CB 0.223 42.091 42.059 -0.319 0.000 1.191 225 L HN 0.616 nan 8.230 nan 0.000 0.431 226 N N 4.466 123.078 118.700 -0.147 0.000 2.336 226 N HA 0.216 4.955 4.740 -0.001 0.000 0.290 226 N C -0.453 175.011 175.510 -0.077 0.000 1.058 226 N CA -0.236 52.759 53.050 -0.090 0.000 0.865 226 N CB 1.448 39.906 38.487 -0.048 0.000 1.581 226 N HN 0.790 nan 8.380 nan 0.000 0.480 227 N N 2.373 121.035 118.700 -0.064 0.000 2.735 227 N HA -0.231 4.508 4.740 -0.001 0.000 0.248 227 N C -0.959 174.517 175.510 -0.056 0.000 1.083 227 N CA 0.897 53.921 53.050 -0.043 0.000 0.703 227 N CB -0.799 37.680 38.487 -0.012 0.000 1.005 227 N HN 0.662 nan 8.380 nan 0.000 0.550 228 S N -1.507 114.134 115.700 -0.098 0.000 3.490 228 S HA -0.251 4.219 4.470 -0.001 0.000 0.301 228 S C -0.299 174.219 174.600 -0.137 0.000 1.233 228 S CA 1.591 59.722 58.200 -0.115 0.000 0.914 228 S CB -1.006 62.158 63.200 -0.061 0.000 1.047 228 S HN 0.829 nan 8.310 nan 0.000 0.602 229 E N -0.595 119.503 120.200 -0.170 0.000 2.331 229 E HA 0.504 4.853 4.350 -0.001 0.000 0.275 229 E C -1.308 175.176 176.600 -0.194 0.000 0.895 229 E CA -0.859 55.470 56.400 -0.119 0.000 0.753 229 E CB 1.089 30.806 29.700 0.029 0.000 1.216 229 E HN 0.242 nan 8.360 nan 0.000 0.434 230 Y N 2.535 122.867 120.300 0.053 0.000 2.393 230 Y HA 0.329 4.878 4.550 -0.001 0.000 0.338 230 Y C 0.334 176.284 175.900 0.083 0.000 1.029 230 Y CA -0.001 58.138 58.100 0.066 0.000 1.239 230 Y CB 1.025 39.532 38.460 0.078 0.000 1.170 230 Y HN 0.215 nan 8.280 nan 0.000 0.515 231 K N 2.607 123.113 120.400 0.178 0.000 2.395 231 K HA 0.534 4.853 4.320 -0.001 0.000 0.247 231 K C -1.187 175.500 176.600 0.144 0.000 0.973 231 K CA -1.379 54.967 56.287 0.099 0.000 0.828 231 K CB 2.278 34.752 32.500 -0.045 0.000 1.272 231 K HN 0.493 nan 8.250 nan 0.000 0.439 232 M N 2.949 122.615 119.600 0.110 0.000 2.144 232 M HA 0.313 4.793 4.480 -0.001 0.000 0.356 232 M C -1.551 174.812 176.300 0.106 0.000 1.217 232 M CA -0.237 55.139 55.300 0.126 0.000 1.087 232 M CB 0.350 33.014 32.600 0.107 0.000 1.609 232 M HN 0.482 nan 8.290 nan 0.000 0.467 233 L N 6.705 128.033 121.223 0.175 0.000 2.296 233 L HA 0.583 4.922 4.340 -0.001 0.000 0.286 233 L C -1.074 175.966 176.870 0.285 0.000 1.023 233 L CA -0.427 54.572 54.840 0.265 0.000 0.812 233 L CB 1.230 43.546 42.059 0.428 0.000 1.223 233 L HN 0.723 nan 8.230 nan 0.000 0.421 234 I N 2.207 122.905 120.570 0.213 0.000 2.433 234 I HA 0.237 4.407 4.170 -0.001 0.000 0.292 234 I C -0.114 176.035 176.117 0.052 0.000 1.001 234 I CA -0.690 60.672 61.300 0.104 0.000 1.119 234 I CB 1.986 39.955 38.000 -0.051 0.000 1.289 234 I HN 0.506 nan 8.210 nan 0.000 0.438 235 D N 3.773 124.122 120.400 -0.085 0.000 2.362 235 D HA -0.020 4.619 4.640 -0.001 0.000 0.238 235 D C 1.081 177.300 176.300 -0.135 0.000 1.212 235 D CA 0.282 54.041 54.000 -0.402 0.000 0.902 235 D CB 0.751 41.386 40.800 -0.275 0.000 1.180 235 D HN 0.384 nan 8.370 nan 0.000 0.445 236 N N 1.059 119.553 118.700 -0.343 0.000 2.453 236 N HA -0.058 4.682 4.740 -0.001 0.000 0.183 236 N C 1.181 176.563 175.510 -0.213 0.000 1.041 236 N CA 0.762 53.626 53.050 -0.309 0.000 0.900 236 N CB -0.086 38.148 38.487 -0.422 0.000 0.961 236 N HN 0.515 nan 8.380 nan 0.000 0.443 237 G N -0.601 108.021 108.800 -0.295 0.000 3.340 237 G HA2 0.091 4.050 3.960 -0.001 0.000 0.240 237 G HA3 0.091 4.050 3.960 -0.001 0.000 0.240 237 G C -0.656 173.819 174.900 -0.709 0.000 1.327 237 G CA 0.031 44.843 45.100 -0.480 0.000 1.170 237 G HN 0.172 nan 8.290 nan 0.000 0.520 238 Y N -1.178 119.074 120.300 -0.080 0.000 2.504 238 Y HA 0.562 5.111 4.550 -0.001 0.000 0.344 238 Y C 0.123 176.048 175.900 0.041 0.000 1.023 238 Y CA -1.090 56.993 58.100 -0.028 0.000 1.020 238 Y CB 1.891 40.329 38.460 -0.036 0.000 1.282 238 Y HN -0.071 nan 8.280 nan 0.000 0.454 239 M N 1.913 121.648 119.600 0.226 0.000 2.762 239 M HA 0.662 5.142 4.480 -0.001 0.000 0.306 239 M C -1.190 175.271 176.300 0.267 0.000 1.223 239 M CA -1.299 54.151 55.300 0.250 0.000 0.896 239 M CB 2.144 34.840 32.600 0.159 0.000 1.684 239 M HN 0.289 nan 8.290 nan 0.000 0.491 240 V N 0.756 120.860 119.914 0.316 0.000 2.328 240 V HA 0.183 4.303 4.120 -0.001 0.000 0.278 240 V C -0.697 175.514 176.094 0.195 0.000 1.021 240 V CA -0.548 61.904 62.300 0.253 0.000 0.838 240 V CB 0.718 32.732 31.823 0.318 0.000 0.999 240 V HN 0.686 nan 8.190 nan 0.000 0.447 241 H N 4.430 123.557 119.070 0.095 0.000 2.742 241 H HA 0.403 4.959 4.556 -0.001 0.000 0.302 241 H C -0.414 174.951 175.328 0.061 0.000 1.069 241 H CA -0.210 55.879 56.048 0.069 0.000 1.446 241 H CB 1.244 31.035 29.762 0.049 0.000 1.462 241 H HN 0.411 nan 8.280 nan 0.000 0.499 242 V N 6.964 126.643 119.914 -0.392 0.000 2.405 242 V HA -0.008 4.112 4.120 -0.001 0.000 0.264 242 V C 0.601 176.551 176.094 -0.241 0.000 1.048 242 V CA 0.023 62.193 62.300 -0.216 0.000 0.966 242 V CB 0.888 32.645 31.823 -0.111 0.000 1.015 242 V HN 0.928 nan 8.190 nan 0.000 0.477 243 D N 3.420 123.787 120.400 -0.055 0.000 2.240 243 D HA 0.073 4.713 4.640 -0.001 0.000 0.206 243 D C 0.806 177.112 176.300 0.011 0.000 0.963 243 D CA 0.839 54.852 54.000 0.021 0.000 0.863 243 D CB 0.823 41.662 40.800 0.066 0.000 0.973 243 D HN 0.536 nan 8.370 nan 0.000 0.501 244 K N 0.124 120.529 120.400 0.008 0.000 2.562 244 K HA 0.405 4.724 4.320 -0.001 0.000 0.267 244 K C -2.071 174.547 176.600 0.031 0.000 0.938 244 K CA -0.511 55.787 56.287 0.018 0.000 0.840 244 K CB 2.596 35.105 32.500 0.014 0.000 1.390 244 K HN -0.295 nan 8.250 nan 0.000 0.428 245 V N 2.582 122.524 119.914 0.045 0.000 2.577 245 V HA 0.561 4.681 4.120 -0.001 0.000 0.303 245 V C -0.981 175.129 176.094 0.027 0.000 1.042 245 V CA -0.529 61.810 62.300 0.064 0.000 0.872 245 V CB 1.559 33.476 31.823 0.157 0.000 0.998 245 V HN 0.929 nan 8.190 nan 0.000 0.423 246 S N 3.318 119.013 115.700 -0.008 0.000 2.579 246 S HA 0.661 5.131 4.470 -0.001 0.000 0.272 246 S C -1.115 173.454 174.600 -0.052 0.000 1.141 246 S CA -0.987 57.200 58.200 -0.020 0.000 0.843 246 S CB 2.201 65.395 63.200 -0.010 0.000 1.122 246 S HN 0.676 nan 8.310 nan 0.000 0.468 247 K N 1.346 121.718 120.400 -0.046 0.000 2.201 247 K HA 0.619 4.938 4.320 -0.001 0.000 0.278 247 K C -0.383 176.193 176.600 -0.040 0.000 1.027 247 K CA -0.608 55.644 56.287 -0.059 0.000 0.909 247 K CB 0.822 33.293 32.500 -0.048 0.000 1.062 247 K HN 0.760 nan 8.250 nan 0.000 0.465 248 V N 0.733 120.621 119.914 -0.044 0.000 3.074 248 V HA 0.676 4.795 4.120 -0.001 0.000 0.314 248 V C -1.132 174.945 176.094 -0.028 0.000 1.117 248 V CA -1.009 61.274 62.300 -0.028 0.000 1.014 248 V CB 1.751 33.563 31.823 -0.018 0.000 1.057 248 V HN 0.491 nan 8.190 nan 0.000 0.438 249 V N 2.088 121.990 119.914 -0.020 0.000 2.531 249 V HA 0.715 4.835 4.120 -0.001 0.000 0.301 249 V C -0.944 175.139 176.094 -0.018 0.000 1.034 249 V CA -0.432 61.855 62.300 -0.020 0.000 0.865 249 V CB 1.696 33.509 31.823 -0.017 0.000 0.995 249 V HN 1.015 nan 8.190 nan 0.000 0.424 250 K N 5.868 126.256 120.400 -0.021 0.000 2.535 250 K HA 0.491 4.810 4.320 -0.001 0.000 0.253 250 K C -0.307 176.280 176.600 -0.021 0.000 0.953 250 K CA -0.681 55.593 56.287 -0.022 0.000 0.863 250 K CB 1.527 34.012 32.500 -0.025 0.000 1.111 250 K HN 0.689 nan 8.250 nan 0.000 0.431 251 K N 1.029 121.417 120.400 -0.020 0.000 3.071 251 K HA -0.224 4.095 4.320 -0.001 0.000 0.265 251 K C 0.687 177.279 176.600 -0.015 0.000 1.060 251 K CA 1.027 57.304 56.287 -0.018 0.000 0.767 251 K CB -2.036 30.452 32.500 -0.019 0.000 1.241 251 K HN 1.181 nan 8.250 nan 0.000 0.486 252 G N -1.676 107.116 108.800 -0.014 0.000 2.184 252 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.264 252 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.264 252 G C 0.125 175.017 174.900 -0.013 0.000 0.975 252 G CA 0.220 45.312 45.100 -0.012 0.000 0.642 252 G HN 0.297 nan 8.290 nan 0.000 0.536 253 V N 1.532 121.436 119.914 -0.016 0.000 2.370 253 V HA 0.393 4.513 4.120 -0.001 0.000 0.283 253 V C 0.423 176.504 176.094 -0.022 0.000 1.023 253 V CA -0.878 61.412 62.300 -0.017 0.000 0.857 253 V CB 1.549 33.362 31.823 -0.017 0.000 0.985 253 V HN 0.389 nan 8.190 nan 0.000 0.443 254 E N 3.393 123.578 120.200 -0.024 0.000 2.316 254 E HA 0.408 4.758 4.350 -0.001 0.000 0.275 254 E C -0.817 175.754 176.600 -0.047 0.000 1.029 254 E CA -0.254 56.126 56.400 -0.033 0.000 0.871 254 E CB 1.111 30.792 29.700 -0.031 0.000 1.022 254 E HN 0.653 nan 8.360 nan 0.000 0.418 255 C N 2.669 121.932 119.300 -0.061 0.000 2.971 255 C HA 0.512 4.971 4.460 -0.001 0.000 0.310 255 C C -0.401 174.511 174.990 -0.130 0.000 1.285 255 C CA -0.832 58.133 59.018 -0.088 0.000 1.593 255 C CB 0.946 28.647 27.740 -0.065 0.000 2.076 255 C HN 0.637 nan 8.230 nan 0.000 0.472 256 L N 1.963 123.061 121.223 -0.210 0.000 2.296 256 L HA 0.522 4.861 4.340 -0.001 0.000 0.286 256 L C -0.153 176.587 176.870 -0.217 0.000 1.023 256 L CA 0.027 54.693 54.840 -0.290 0.000 0.812 256 L CB 1.208 42.902 42.059 -0.608 0.000 1.223 256 L HN 0.715 nan 8.230 nan 0.000 0.421 257 Q N 4.127 123.849 119.800 -0.131 0.000 2.325 257 Q HA 0.517 4.856 4.340 -0.001 0.000 0.262 257 Q C -1.189 174.789 176.000 -0.037 0.000 0.968 257 Q CA -0.524 55.241 55.803 -0.064 0.000 0.877 257 Q CB 1.680 30.403 28.738 -0.025 0.000 1.253 257 Q HN 0.596 nan 8.270 nan 0.000 0.448 258 I N 3.940 124.502 120.570 -0.014 0.000 2.321 258 I HA 0.244 4.414 4.170 -0.001 0.000 0.291 258 I C -0.373 175.744 176.117 -0.000 0.000 0.998 258 I CA -0.423 60.889 61.300 0.021 0.000 1.227 258 I CB 1.538 39.564 38.000 0.043 0.000 1.368 258 I HN 0.610 nan 8.210 nan 0.000 0.466 259 E N 4.964 125.163 120.200 -0.002 0.000 2.113 259 E HA 0.591 4.941 4.350 -0.001 0.000 0.273 259 E C -0.155 176.442 176.600 -0.004 0.000 0.924 259 E CA -0.453 55.935 56.400 -0.020 0.000 0.764 259 E CB 2.113 31.801 29.700 -0.020 0.000 1.104 259 E HN 0.787 nan 8.360 nan 0.000 0.406 260 G N 1.525 110.322 108.800 -0.004 0.000 2.725 260 G HA2 0.604 4.564 3.960 -0.001 0.000 0.288 260 G HA3 0.604 4.564 3.960 -0.001 0.000 0.288 260 G C -0.912 174.007 174.900 0.032 0.000 1.399 260 G CA -0.409 44.709 45.100 0.031 0.000 0.859 260 G HN 0.318 nan 8.290 nan 0.000 0.479 261 T N 0.561 115.164 114.554 0.082 0.000 2.893 261 T HA 0.485 4.835 4.350 -0.001 0.000 0.293 261 T C 0.055 174.806 174.700 0.086 0.000 1.027 261 T CA -0.445 61.689 62.100 0.057 0.000 0.988 261 T CB 1.531 70.433 68.868 0.057 0.000 1.043 261 T HN 0.415 nan 8.240 nan 0.000 0.461 262 L N 2.502 123.748 121.223 0.039 0.000 2.485 262 L HA 0.349 4.689 4.340 -0.001 0.000 0.275 262 L C 0.496 177.449 176.870 0.139 0.000 1.207 262 L CA 0.082 54.966 54.840 0.074 0.000 0.855 262 L CB 0.307 42.327 42.059 -0.065 0.000 1.114 262 L HN 0.473 nan 8.230 nan 0.000 0.485 263 K N 4.051 124.577 120.400 0.209 0.000 2.507 263 K HA 0.270 4.590 4.320 -0.001 0.000 0.252 263 K C -0.779 175.925 176.600 0.174 0.000 0.943 263 K CA -0.809 55.575 56.287 0.161 0.000 0.808 263 K CB 1.558 34.127 32.500 0.116 0.000 1.142 263 K HN 0.399 nan 8.250 nan 0.000 0.426 264 K N 2.027 122.494 120.400 0.112 0.000 2.350 264 K HA 0.124 4.443 4.320 -0.001 0.000 0.279 264 K C -1.142 175.360 176.600 -0.162 0.000 1.027 264 K CA 0.119 56.329 56.287 -0.129 0.000 0.969 264 K CB 0.940 33.373 32.500 -0.111 0.000 0.954 264 K HN 0.506 nan 8.250 nan 0.000 0.474 265 S N 5.155 120.687 115.700 -0.279 0.000 2.653 265 S HA 0.251 4.720 4.470 -0.001 0.000 0.268 265 S C -0.846 173.560 174.600 -0.322 0.000 1.153 265 S CA -0.837 57.229 58.200 -0.224 0.000 1.036 265 S CB 0.373 63.488 63.200 -0.141 0.000 1.103 265 S HN 0.580 nan 8.310 nan 0.000 0.466 266 L N 3.789 124.795 121.223 -0.361 0.000 2.499 266 L HA 0.310 4.649 4.340 -0.001 0.000 0.273 266 L C -0.082 176.504 176.870 -0.473 0.000 1.195 266 L CA 0.217 54.746 54.840 -0.518 0.000 0.882 266 L CB 0.240 41.907 42.059 -0.652 0.000 1.133 266 L HN 0.637 nan 8.230 nan 0.000 0.483 267 D N 2.384 122.461 120.400 -0.538 0.000 2.479 267 D HA 0.223 4.862 4.640 -0.001 0.000 0.246 267 D C 0.015 176.098 176.300 -0.361 0.000 1.336 267 D CA -0.454 53.365 54.000 -0.301 0.000 0.967 267 D CB 0.803 41.505 40.800 -0.163 0.000 1.275 267 D HN 0.216 nan 8.370 nan 0.000 0.577 268 F N 2.726 122.643 119.950 -0.055 0.000 2.811 268 F HA 0.123 4.649 4.527 -0.001 0.000 0.301 268 F C 1.840 177.593 175.800 -0.080 0.000 1.151 268 F CA -0.224 57.742 58.000 -0.055 0.000 1.412 268 F CB -0.037 38.941 39.000 -0.035 0.000 1.113 268 F HN 0.170 nan 8.300 nan 0.000 0.579 269 K N 0.546 120.951 120.400 0.008 0.000 1.931 269 K HA -0.315 4.005 4.320 -0.001 0.000 0.126 269 K C 0.675 177.124 176.600 -0.251 0.000 1.372 269 K CA 1.763 57.910 56.287 -0.233 0.000 0.483 269 K CB -1.596 30.768 32.500 -0.227 0.000 0.562 269 K HN 0.388 nan 8.250 nan 0.000 0.923 270 N N 2.817 121.377 118.700 -0.233 0.000 2.362 270 N HA 0.017 4.757 4.740 -0.001 0.000 0.211 270 N C -0.340 175.151 175.510 -0.032 0.000 1.170 270 N CA 0.950 53.913 53.050 -0.145 0.000 0.828 270 N CB -0.163 38.231 38.487 -0.155 0.000 1.034 270 N HN 0.531 nan 8.380 nan 0.000 0.475 271 D N 0.794 121.212 120.400 0.030 0.000 2.697 271 D HA -0.196 4.444 4.640 -0.001 0.000 0.235 271 D C 1.050 177.393 176.300 0.071 0.000 1.167 271 D CA 0.675 54.732 54.000 0.096 0.000 0.656 271 D CB -1.241 39.606 40.800 0.077 0.000 1.025 271 D HN 0.686 nan 8.370 nan 0.000 0.419 272 I N -3.183 117.424 120.570 0.062 0.000 2.756 272 I HA -0.089 4.081 4.170 -0.001 0.000 0.262 272 I C 1.202 177.364 176.117 0.075 0.000 1.225 272 I CA 0.852 62.187 61.300 0.059 0.000 1.472 272 I CB -0.126 37.907 38.000 0.055 0.000 1.094 272 I HN 0.020 nan 8.210 nan 0.000 0.454 273 N N 1.675 120.434 118.700 0.099 0.000 2.214 273 N HA 0.282 5.022 4.740 -0.001 0.000 0.214 273 N C 0.593 176.166 175.510 0.105 0.000 1.132 273 N CA 0.747 53.859 53.050 0.102 0.000 0.856 273 N CB 0.954 39.512 38.487 0.117 0.000 1.020 273 N HN 0.428 nan 8.380 nan 0.000 0.509 274 A N 1.038 123.917 122.820 0.098 0.000 2.519 274 A HA -0.195 4.124 4.320 -0.001 0.000 0.297 274 A C 0.960 178.607 177.584 0.105 0.000 1.472 274 A CA 0.881 52.970 52.037 0.087 0.000 0.739 274 A CB -1.304 17.739 19.000 0.071 0.000 1.096 274 A HN 0.248 nan 8.150 nan 0.000 0.414 275 E N -1.136 119.143 120.200 0.131 0.000 2.465 275 E HA 0.234 4.584 4.350 -0.001 0.000 0.209 275 E C 2.213 178.799 176.600 -0.022 0.000 0.951 275 E CA 0.818 57.317 56.400 0.165 0.000 0.997 275 E CB -0.350 29.549 29.700 0.331 0.000 1.025 275 E HN 1.016 nan 8.360 nan 0.000 0.500 276 A N 1.163 123.781 122.820 -0.336 0.000 1.883 276 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 276 A C 2.082 179.468 177.584 -0.329 0.000 1.186 276 A CA 2.130 53.623 52.037 -0.906 0.000 0.624 276 A CB -0.827 17.772 19.000 -0.669 0.000 0.822 276 A HN 0.261 nan 8.150 nan 0.000 0.444 277 H N 0.052 119.037 119.070 -0.142 0.000 2.387 277 H HA -0.039 4.516 4.556 -0.000 0.000 0.299 277 H C 2.303 177.596 175.328 -0.059 0.000 1.090 277 H CA 1.813 57.854 56.048 -0.012 0.000 1.332 277 H CB -0.158 29.657 29.762 0.088 0.000 1.386 277 H HN 0.404 nan 8.280 nan 0.000 0.516 278 S N -0.667 115.008 115.700 -0.040 0.000 2.368 278 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 278 S C 1.802 176.340 174.600 -0.103 0.000 1.030 278 S CA 1.115 59.276 58.200 -0.066 0.000 0.999 278 S CB -0.566 62.661 63.200 0.045 0.000 0.844 278 S HN 0.676 nan 8.310 nan 0.000 0.459 279 W N 2.435 123.610 121.300 -0.208 0.000 2.355 279 W HA -0.066 4.593 4.660 -0.001 0.000 0.309 279 W C 2.286 178.622 176.519 -0.306 0.000 1.206 279 W CA 1.387 58.636 57.345 -0.160 0.000 1.284 279 W CB -1.018 28.408 29.460 -0.056 0.000 1.145 279 W HN 0.260 nan 8.180 nan 0.000 0.502 280 G N 0.434 108.940 108.800 -0.490 0.000 2.446 280 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 280 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 280 G C 1.362 175.868 174.900 -0.657 0.000 1.168 280 G CA 1.555 45.938 45.100 -1.195 0.000 0.771 280 G HN 0.158 nan 8.290 nan 0.000 0.551 281 M N 0.504 119.820 119.600 -0.474 0.000 2.132 281 M HA 0.063 4.543 4.480 -0.001 0.000 0.263 281 M C 2.309 178.489 176.300 -0.199 0.000 1.065 281 M CA 1.166 56.336 55.300 -0.217 0.000 1.122 281 M CB -1.031 31.427 32.600 -0.237 0.000 1.365 281 M HN 0.310 nan 8.290 nan 0.000 0.411 282 K N 0.494 120.727 120.400 -0.278 0.000 2.103 282 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 282 K C 1.318 177.723 176.600 -0.325 0.000 1.048 282 K CA 1.875 58.010 56.287 -0.253 0.000 0.930 282 K CB 0.027 32.380 32.500 -0.245 0.000 0.716 282 K HN 0.332 nan 8.250 nan 0.000 0.444 283 N N -1.408 116.982 118.700 -0.516 0.000 2.405 283 N HA 0.001 4.740 4.740 -0.001 0.000 0.175 283 N C 0.225 175.411 175.510 -0.541 0.000 1.051 283 N CA 0.601 53.304 53.050 -0.578 0.000 0.899 283 N CB 0.375 38.315 38.487 -0.912 0.000 1.000 283 N HN 0.168 nan 8.380 nan 0.000 0.451 284 Y N -0.316 119.859 120.300 -0.208 0.000 2.588 284 Y HA 0.284 4.834 4.550 -0.001 0.000 0.247 284 Y C 1.552 177.572 175.900 0.199 0.000 1.157 284 Y CA -0.465 57.661 58.100 0.045 0.000 1.215 284 Y CB 0.427 38.929 38.460 0.070 0.000 1.245 284 Y HN 0.032 nan 8.280 nan 0.000 0.534 285 E N 1.319 121.616 120.200 0.162 0.000 2.106 285 E HA -0.246 4.104 4.350 -0.001 0.000 0.192 285 E C 1.951 178.624 176.600 0.121 0.000 0.984 285 E CA 1.448 57.933 56.400 0.142 0.000 0.806 285 E CB 0.194 29.924 29.700 0.051 0.000 0.750 285 E HN 0.607 nan 8.360 nan 0.000 0.458 286 E N -0.423 119.826 120.200 0.082 0.000 2.107 286 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 286 E C 1.718 178.379 176.600 0.101 0.000 0.982 286 E CA 1.045 57.478 56.400 0.054 0.000 0.809 286 E CB -0.288 29.417 29.700 0.009 0.000 0.756 286 E HN 0.436 nan 8.360 nan 0.000 0.459 287 W N 1.390 122.681 121.300 -0.016 0.000 2.333 287 W HA -0.204 4.456 4.660 -0.001 0.000 0.316 287 W C 2.171 178.732 176.519 0.070 0.000 1.215 287 W CA 2.584 59.950 57.345 0.035 0.000 1.278 287 W CB -0.674 28.860 29.460 0.122 0.000 1.154 287 W HN 0.134 nan 8.180 nan 0.000 0.486 288 A N 0.441 123.270 122.820 0.015 0.000 1.933 288 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 288 A C 2.090 179.540 177.584 -0.223 0.000 1.175 288 A CA 2.057 53.923 52.037 -0.285 0.000 0.628 288 A CB -0.974 18.066 19.000 0.066 0.000 0.814 288 A HN 0.453 nan 8.150 nan 0.000 0.444 289 K N -0.524 119.821 120.400 -0.092 0.000 2.148 289 K HA -0.133 4.186 4.320 -0.001 0.000 0.204 289 K C 0.390 176.928 176.600 -0.103 0.000 1.050 289 K CA 1.466 57.710 56.287 -0.072 0.000 0.942 289 K CB -0.080 32.406 32.500 -0.025 0.000 0.724 289 K HN 0.353 nan 8.250 nan 0.000 0.446 290 D N 0.969 121.292 120.400 -0.128 0.000 2.328 290 D HA 0.034 4.673 4.640 -0.001 0.000 0.226 290 D C 0.126 176.321 176.300 -0.175 0.000 1.066 290 D CA 0.168 54.098 54.000 -0.117 0.000 0.861 290 D CB 0.138 40.897 40.800 -0.069 0.000 0.912 290 D HN 0.212 nan 8.370 nan 0.000 0.521 291 L N 1.655 122.711 121.223 -0.278 0.000 2.453 291 L HA 0.038 4.378 4.340 -0.001 0.000 0.272 291 L C 1.491 178.265 176.870 -0.161 0.000 1.182 291 L CA -0.048 54.615 54.840 -0.296 0.000 0.858 291 L CB 0.472 42.286 42.059 -0.409 0.000 1.120 291 L HN 0.002 nan 8.230 nan 0.000 0.474 292 T N -1.958 112.527 114.554 -0.115 0.000 2.766 292 T HA -0.005 4.344 4.350 -0.001 0.000 0.295 292 T C 0.785 175.446 174.700 -0.066 0.000 1.024 292 T CA -0.438 61.620 62.100 -0.070 0.000 1.018 292 T CB 1.012 69.854 68.868 -0.043 0.000 1.002 292 T HN 0.682 nan 8.240 nan 0.000 0.532 293 D N 0.261 120.635 120.400 -0.044 0.000 2.104 293 D HA -0.118 4.522 4.640 -0.001 0.000 0.194 293 D C 2.229 178.510 176.300 -0.031 0.000 0.994 293 D CA 1.688 55.666 54.000 -0.036 0.000 0.830 293 D CB -0.335 40.451 40.800 -0.024 0.000 0.959 293 D HN 0.527 nan 8.370 nan 0.000 0.452 294 S N -0.498 115.187 115.700 -0.025 0.000 2.383 294 S HA -0.148 4.322 4.470 -0.001 0.000 0.227 294 S C 1.906 176.494 174.600 -0.019 0.000 1.026 294 S CA 0.822 59.012 58.200 -0.016 0.000 0.981 294 S CB -0.220 62.975 63.200 -0.008 0.000 0.818 294 S HN 0.402 nan 8.310 nan 0.000 0.472 295 Q N 0.549 120.330 119.800 -0.033 0.000 2.083 295 Q HA -0.046 4.294 4.340 -0.001 0.000 0.198 295 Q C 2.370 178.336 176.000 -0.057 0.000 0.969 295 Q CA 1.074 56.853 55.803 -0.040 0.000 0.838 295 Q CB -0.198 28.503 28.738 -0.062 0.000 0.900 295 Q HN 0.230 nan 8.270 nan 0.000 0.436 296 R N 1.622 122.075 120.500 -0.078 0.000 2.081 296 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 296 R C 1.686 177.969 176.300 -0.028 0.000 1.131 296 R CA 1.838 57.893 56.100 -0.075 0.000 0.960 296 R CB -0.173 30.080 30.300 -0.078 0.000 0.856 296 R HN 0.306 nan 8.270 nan 0.000 0.436 297 E N -0.353 119.835 120.200 -0.020 0.000 2.051 297 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 297 E C 1.976 178.579 176.600 0.004 0.000 0.991 297 E CA 1.300 57.697 56.400 -0.006 0.000 0.799 297 E CB -0.257 29.438 29.700 -0.009 0.000 0.748 297 E HN 0.485 nan 8.360 nan 0.000 0.449 298 A N 1.225 124.047 122.820 0.003 0.000 1.902 298 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 298 A C 2.200 179.807 177.584 0.039 0.000 1.181 298 A CA 1.094 53.139 52.037 0.014 0.000 0.623 298 A CB -0.585 18.417 19.000 0.004 0.000 0.818 298 A HN 0.125 nan 8.150 nan 0.000 0.443 299 L N -0.624 120.617 121.223 0.030 0.000 2.109 299 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 299 L C 2.004 178.948 176.870 0.124 0.000 1.086 299 L CA 1.181 56.062 54.840 0.069 0.000 0.760 299 L CB -0.594 41.497 42.059 0.053 0.000 0.910 299 L HN 0.350 nan 8.230 nan 0.000 0.437 300 D N 0.208 120.656 120.400 0.080 0.000 2.117 300 D HA -0.131 4.508 4.640 -0.001 0.000 0.198 300 D C 2.090 178.419 176.300 0.049 0.000 0.982 300 D CA 1.603 55.655 54.000 0.086 0.000 0.828 300 D CB -0.219 40.619 40.800 0.063 0.000 0.967 300 D HN 0.349 nan 8.370 nan 0.000 0.464 301 G N 0.236 109.053 108.800 0.028 0.000 2.459 301 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.217 301 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.217 301 G C 1.583 176.493 174.900 0.016 0.000 1.183 301 G CA 0.831 45.921 45.100 -0.016 0.000 0.776 301 G HN 0.257 nan 8.290 nan 0.000 0.552 302 Y N 2.066 122.354 120.300 -0.020 0.000 2.040 302 Y HA -0.214 4.336 4.550 -0.000 0.000 0.275 302 Y C 2.988 178.973 175.900 0.141 0.000 1.171 302 Y CA 2.221 60.335 58.100 0.024 0.000 1.123 302 Y CB -0.593 37.848 38.460 -0.032 0.000 0.963 302 Y HN 0.258 nan 8.280 nan 0.000 0.493 303 A N 0.258 123.179 122.820 0.168 0.000 1.902 303 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 303 A C 2.396 180.053 177.584 0.121 0.000 1.181 303 A CA 1.813 53.929 52.037 0.132 0.000 0.623 303 A CB -0.891 18.232 19.000 0.204 0.000 0.818 303 A HN 0.577 nan 8.150 nan 0.000 0.443 304 R N -0.943 119.530 120.500 -0.045 0.000 2.083 304 R HA -0.199 4.141 4.340 -0.001 0.000 0.237 304 R C 1.945 178.116 176.300 -0.215 0.000 1.137 304 R CA 2.148 58.012 56.100 -0.392 0.000 0.951 304 R CB -0.024 29.812 30.300 -0.773 0.000 0.851 304 R HN 0.732 nan 8.270 nan 0.000 0.434 305 Q N -3.069 116.611 119.800 -0.200 0.000 1.671 305 Q HA -0.011 4.329 4.340 -0.001 0.000 0.177 305 Q C 0.428 176.149 176.000 -0.464 0.000 0.680 305 Q CA 0.175 55.788 55.803 -0.317 0.000 0.748 305 Q CB -0.095 28.487 28.738 -0.260 0.000 1.198 305 Q HN 0.138 nan 8.270 nan 0.000 0.387 306 D N 1.563 121.786 120.400 -0.294 0.000 2.263 306 D HA -0.096 4.543 4.640 -0.001 0.000 0.208 306 D C 1.771 177.895 176.300 -0.292 0.000 0.971 306 D CA 1.541 55.405 54.000 -0.228 0.000 0.867 306 D CB -0.451 40.308 40.800 -0.068 0.000 0.929 306 D HN 0.564 nan 8.370 nan 0.000 0.492 307 Y N 1.159 121.157 120.300 -0.503 0.000 2.207 307 Y HA -0.118 4.432 4.550 -0.001 0.000 0.287 307 Y C 1.834 177.623 175.900 -0.185 0.000 1.156 307 Y CA 0.926 58.612 58.100 -0.689 0.000 1.182 307 Y CB -0.653 37.096 38.460 -1.185 0.000 0.979 307 Y HN -0.172 nan 8.280 nan 0.000 0.521 308 K N 0.587 120.470 120.400 -0.860 0.000 1.991 308 K HA -0.242 4.078 4.320 -0.001 0.000 0.212 308 K C 2.201 178.722 176.600 -0.132 0.000 1.049 308 K CA 1.984 58.014 56.287 -0.429 0.000 0.932 308 K CB -0.326 31.854 32.500 -0.534 0.000 0.717 308 K HN 0.563 nan 8.250 nan 0.000 0.441 309 E N 1.161 121.273 120.200 -0.147 0.000 2.047 309 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 309 E C 2.085 178.732 176.600 0.077 0.000 0.987 309 E CA 0.869 57.248 56.400 -0.035 0.000 0.799 309 E CB -0.003 29.652 29.700 -0.075 0.000 0.752 309 E HN 0.219 nan 8.360 nan 0.000 0.449 310 I N 1.608 122.241 120.570 0.105 0.000 2.127 310 I HA -0.322 3.848 4.170 -0.001 0.000 0.241 310 I C 2.138 178.463 176.117 0.347 0.000 1.075 310 I CA 1.149 62.606 61.300 0.261 0.000 1.334 310 I CB -0.440 37.767 38.000 0.344 0.000 1.040 310 I HN 0.188 nan 8.210 nan 0.000 0.405 311 N N 0.788 119.682 118.700 0.323 0.000 2.309 311 N HA -0.178 4.561 4.740 -0.001 0.000 0.182 311 N C 1.603 177.231 175.510 0.196 0.000 1.018 311 N CA 1.213 54.440 53.050 0.296 0.000 0.876 311 N CB -0.661 38.012 38.487 0.310 0.000 0.972 311 N HN 0.396 nan 8.380 nan 0.000 0.434 312 N N 0.473 119.275 118.700 0.170 0.000 2.142 312 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 312 N C 1.754 177.357 175.510 0.155 0.000 1.023 312 N CA 0.831 53.958 53.050 0.129 0.000 0.852 312 N CB -0.320 38.227 38.487 0.099 0.000 0.998 312 N HN 0.197 nan 8.380 nan 0.000 0.424 313 Y N 0.847 121.182 120.300 0.059 0.000 2.128 313 Y HA -0.098 4.451 4.550 -0.001 0.000 0.284 313 Y C 1.857 177.788 175.900 0.052 0.000 1.154 313 Y CA 1.623 59.754 58.100 0.052 0.000 1.149 313 Y CB -0.473 38.024 38.460 0.062 0.000 0.976 313 Y HN 0.119 nan 8.280 nan 0.000 0.505 314 L N -0.359 120.876 121.223 0.020 0.000 2.023 314 L HA -0.172 4.167 4.340 -0.001 0.000 0.205 314 L C 2.502 179.322 176.870 -0.083 0.000 1.073 314 L CA 1.577 56.359 54.840 -0.096 0.000 0.745 314 L CB -0.495 41.581 42.059 0.028 0.000 0.900 314 L HN 0.055 nan 8.230 nan 0.000 0.435 315 R N -0.007 120.489 120.500 -0.008 0.000 2.280 315 R HA 0.001 4.341 4.340 -0.001 0.000 0.207 315 R C -0.105 176.180 176.300 -0.025 0.000 1.043 315 R CA 0.454 56.547 56.100 -0.012 0.000 1.006 315 R CB -0.143 30.173 30.300 0.027 0.000 0.885 315 R HN 0.356 nan 8.270 nan 0.000 0.467 316 N N 1.416 120.099 118.700 -0.030 0.000 2.682 316 N HA 0.005 4.745 4.740 -0.001 0.000 0.252 316 N C -1.030 174.442 175.510 -0.064 0.000 1.081 316 N CA -0.196 52.838 53.050 -0.027 0.000 0.844 316 N CB 1.588 40.083 38.487 0.012 0.000 1.167 316 N HN 0.081 nan 8.380 nan 0.000 0.523 317 Q N 0.405 120.155 119.800 -0.084 0.000 2.453 317 Q HA -0.162 4.178 4.340 -0.001 0.000 0.330 317 Q C -0.339 175.529 176.000 -0.219 0.000 1.417 317 Q CA 0.414 56.154 55.803 -0.105 0.000 0.902 317 Q CB -1.049 27.657 28.738 -0.053 0.000 1.154 317 Q HN 0.733 nan 8.270 nan 0.000 0.395 318 G N -0.111 108.512 108.800 -0.295 0.000 2.599 318 G HA2 0.487 4.447 3.960 -0.001 0.000 0.264 318 G HA3 0.487 4.447 3.960 -0.001 0.000 0.264 318 G C 0.843 175.474 174.900 -0.449 0.000 1.200 318 G CA 0.202 44.960 45.100 -0.570 0.000 0.896 318 G HN 1.253 nan 8.290 nan 0.000 0.536 319 G N -1.043 107.429 108.800 -0.546 0.000 2.295 319 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.287 319 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.287 319 G C 0.695 175.562 174.900 -0.055 0.000 1.055 319 G CA 1.203 46.209 45.100 -0.157 0.000 0.922 319 G HN 1.619 nan 8.290 nan 0.000 0.503 320 S N -1.048 114.650 115.700 -0.004 0.000 2.626 320 S HA 0.786 5.255 4.470 -0.001 0.000 0.243 320 S C 0.999 175.709 174.600 0.185 0.000 1.116 320 S CA 0.114 58.371 58.200 0.095 0.000 1.089 320 S CB 1.004 64.264 63.200 0.100 0.000 1.180 320 S HN 1.621 nan 8.310 nan 0.000 0.523 321 G N 1.285 110.183 108.800 0.164 0.000 2.571 321 G HA2 0.475 4.434 3.960 -0.001 0.000 0.327 321 G HA3 0.475 4.434 3.960 -0.001 0.000 0.327 321 G C -0.462 174.496 174.900 0.097 0.000 1.008 321 G CA -0.436 44.732 45.100 0.114 0.000 1.136 321 G HN 0.630 nan 8.290 nan 0.000 0.444 322 N N 2.558 121.300 118.700 0.071 0.000 3.409 322 N HA -0.031 4.709 4.740 -0.001 0.000 0.169 322 N C 0.603 176.085 175.510 -0.047 0.000 1.443 322 N CA -0.278 52.744 53.050 -0.047 0.000 0.933 322 N CB 0.822 39.164 38.487 -0.242 0.000 1.669 322 N HN 0.282 nan 8.380 nan 0.000 0.640 323 E N 0.656 120.852 120.200 -0.007 0.000 2.219 323 E HA -0.156 4.194 4.350 -0.001 0.000 0.198 323 E C 1.218 177.806 176.600 -0.020 0.000 0.998 323 E CA 1.403 57.804 56.400 0.003 0.000 0.818 323 E CB 0.317 30.021 29.700 0.008 0.000 0.741 323 E HN 0.409 nan 8.360 nan 0.000 0.477 324 K N 0.098 120.467 120.400 -0.053 0.000 2.002 324 K HA -0.055 4.265 4.320 -0.001 0.000 0.209 324 K C 1.964 178.521 176.600 -0.073 0.000 1.048 324 K CA 1.040 57.291 56.287 -0.060 0.000 0.930 324 K CB -0.415 32.040 32.500 -0.076 0.000 0.714 324 K HN 0.135 nan 8.250 nan 0.000 0.438 325 L N 0.662 121.796 121.223 -0.148 0.000 2.072 325 L HA -0.159 4.180 4.340 -0.001 0.000 0.205 325 L C 1.554 178.415 176.870 -0.014 0.000 1.079 325 L CA 1.067 55.813 54.840 -0.155 0.000 0.752 325 L CB -0.509 41.267 42.059 -0.471 0.000 0.906 325 L HN 0.162 nan 8.230 nan 0.000 0.436 326 D N 0.636 121.048 120.400 0.021 0.000 2.149 326 D HA -0.180 4.460 4.640 -0.001 0.000 0.198 326 D C 2.214 178.563 176.300 0.082 0.000 0.990 326 D CA 1.516 55.586 54.000 0.117 0.000 0.839 326 D CB -0.075 40.796 40.800 0.119 0.000 0.948 326 D HN 0.317 nan 8.370 nan 0.000 0.460 327 A N 0.596 123.442 122.820 0.043 0.000 1.873 327 A HA -0.228 4.091 4.320 -0.001 0.000 0.215 327 A C 2.160 179.767 177.584 0.040 0.000 1.186 327 A CA 1.824 53.883 52.037 0.035 0.000 0.616 327 A CB -0.727 18.283 19.000 0.016 0.000 0.823 327 A HN 0.274 nan 8.150 nan 0.000 0.442 328 Q N -0.349 119.472 119.800 0.034 0.000 2.079 328 Q HA -0.105 4.234 4.340 -0.001 0.000 0.200 328 Q C 1.921 177.957 176.000 0.060 0.000 0.974 328 Q CA 1.585 57.409 55.803 0.036 0.000 0.840 328 Q CB -0.261 28.493 28.738 0.027 0.000 0.898 328 Q HN 0.684 nan 8.270 nan 0.000 0.430 329 I N 0.903 121.538 120.570 0.108 0.000 2.286 329 I HA -0.291 3.879 4.170 -0.001 0.000 0.248 329 I C 2.620 178.836 176.117 0.164 0.000 1.115 329 I CA 1.300 62.710 61.300 0.183 0.000 1.392 329 I CB -0.366 37.795 38.000 0.267 0.000 1.065 329 I HN 0.278 nan 8.210 nan 0.000 0.418 330 K N 1.169 121.640 120.400 0.117 0.000 2.026 330 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 330 K C 1.904 178.554 176.600 0.082 0.000 1.048 330 K CA 1.613 57.958 56.287 0.096 0.000 0.929 330 K CB -0.096 32.447 32.500 0.071 0.000 0.713 330 K HN 0.305 nan 8.250 nan 0.000 0.439 331 N N 1.078 119.814 118.700 0.059 0.000 2.149 331 N HA -0.160 4.579 4.740 -0.001 0.000 0.188 331 N C 1.990 177.525 175.510 0.043 0.000 1.019 331 N CA 1.414 54.489 53.050 0.042 0.000 0.857 331 N CB -0.192 38.307 38.487 0.021 0.000 0.997 331 N HN 0.301 nan 8.380 nan 0.000 0.426 332 I N 0.689 121.273 120.570 0.024 0.000 2.202 332 I HA -0.193 3.976 4.170 -0.001 0.000 0.242 332 I C 2.109 178.275 176.117 0.081 0.000 1.091 332 I CA 0.869 62.148 61.300 -0.034 0.000 1.368 332 I CB -0.254 37.577 38.000 -0.280 0.000 1.058 332 I HN 0.001 nan 8.210 nan 0.000 0.410 333 S N 0.327 116.131 115.700 0.173 0.000 2.402 333 S HA -0.162 4.308 4.470 -0.001 0.000 0.229 333 S C 1.538 176.228 174.600 0.150 0.000 1.021 333 S CA 1.128 59.453 58.200 0.208 0.000 0.974 333 S CB -0.296 63.019 63.200 0.192 0.000 0.800 333 S HN 0.425 nan 8.310 nan 0.000 0.484 334 D N 1.795 122.270 120.400 0.124 0.000 2.117 334 D HA 0.009 4.649 4.640 -0.001 0.000 0.198 334 D C 2.172 178.567 176.300 0.157 0.000 0.982 334 D CA 1.151 55.219 54.000 0.114 0.000 0.828 334 D CB -0.335 40.515 40.800 0.082 0.000 0.967 334 D HN 0.405 nan 8.370 nan 0.000 0.464 335 A N 1.069 123.996 122.820 0.178 0.000 1.898 335 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 335 A C 2.347 180.220 177.584 0.482 0.000 1.181 335 A CA 0.757 52.973 52.037 0.299 0.000 0.620 335 A CB -0.757 18.384 19.000 0.234 0.000 0.819 335 A HN 0.187 nan 8.150 nan 0.000 0.442 336 L N -0.801 120.608 121.223 0.309 0.000 2.456 336 L HA -0.049 4.290 4.340 -0.001 0.000 0.224 336 L C 2.310 179.273 176.870 0.155 0.000 1.148 336 L CA 0.712 55.674 54.840 0.204 0.000 0.825 336 L CB -0.339 41.809 42.059 0.147 0.000 0.937 336 L HN 0.505 nan 8.230 nan 0.000 0.450 337 G N -0.769 108.136 108.800 0.176 0.000 2.986 337 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.213 337 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.213 337 G C 1.496 176.485 174.900 0.148 0.000 1.156 337 G CA -0.255 44.924 45.100 0.131 0.000 0.763 337 G HN 0.237 nan 8.290 nan 0.000 0.547 338 K N -0.229 120.310 120.400 0.232 0.000 2.148 338 K HA 0.009 4.328 4.320 -0.001 0.000 0.204 338 K C 0.851 177.567 176.600 0.194 0.000 1.050 338 K CA 0.717 57.150 56.287 0.243 0.000 0.942 338 K CB 0.124 32.843 32.500 0.366 0.000 0.724 338 K HN 0.138 nan 8.250 nan 0.000 0.446 339 K N 1.298 121.788 120.400 0.150 0.000 2.656 339 K HA 0.241 4.561 4.320 -0.001 0.000 0.241 339 K C -2.939 173.683 176.600 0.037 0.000 0.967 339 K CA -2.028 54.279 56.287 0.034 0.000 0.946 339 K CB 1.697 34.133 32.500 -0.106 0.000 1.164 339 K HN -0.274 nan 8.250 nan 0.000 0.459 340 P HA -0.001 nan 4.420 nan 0.000 0.269 340 P C -0.162 177.197 177.300 0.098 0.000 1.209 340 P CA -0.451 62.687 63.100 0.065 0.000 0.776 340 P CB 0.391 32.119 31.700 0.046 0.000 0.876 341 I N 5.439 126.095 120.570 0.144 0.000 2.943 341 I HA -0.093 4.076 4.170 -0.001 0.000 0.296 341 I C -0.796 175.419 176.117 0.163 0.000 1.220 341 I CA -0.882 60.548 61.300 0.218 0.000 1.409 341 I CB -0.144 37.960 38.000 0.174 0.000 1.374 341 I HN 0.385 nan 8.210 nan 0.000 0.545 342 P HA -0.120 nan 4.420 nan 0.000 0.222 342 P C 0.047 177.432 177.300 0.141 0.000 1.147 342 P CA 1.235 64.399 63.100 0.107 0.000 0.790 342 P CB 0.476 32.195 31.700 0.031 0.000 0.780 343 E N -1.789 118.534 120.200 0.205 0.000 2.437 343 E HA 0.303 4.653 4.350 -0.001 0.000 0.280 343 E C -0.985 175.665 176.600 0.084 0.000 1.044 343 E CA -1.115 55.367 56.400 0.135 0.000 0.826 343 E CB 0.172 29.967 29.700 0.159 0.000 1.358 343 E HN -0.280 nan 8.360 nan 0.000 0.459 344 N N 1.267 119.977 118.700 0.017 0.000 2.447 344 N HA 0.248 4.988 4.740 -0.001 0.000 0.263 344 N C -0.140 175.315 175.510 -0.090 0.000 1.226 344 N CA 0.368 53.401 53.050 -0.028 0.000 0.906 344 N CB 0.202 38.662 38.487 -0.045 0.000 1.060 344 N HN 0.500 nan 8.380 nan 0.000 0.468 345 I N -2.440 118.070 120.570 -0.101 0.000 3.174 345 I HA 0.572 4.742 4.170 -0.001 0.000 0.313 345 I C -0.644 175.381 176.117 -0.153 0.000 1.155 345 I CA -0.827 60.366 61.300 -0.178 0.000 0.977 345 I CB 2.440 40.302 38.000 -0.230 0.000 1.248 345 I HN 0.052 nan 8.210 nan 0.000 0.453 346 T N 3.235 117.685 114.554 -0.173 0.000 2.807 346 T HA 0.644 4.994 4.350 -0.001 0.000 0.279 346 T C -0.288 174.282 174.700 -0.217 0.000 0.993 346 T CA -0.528 61.442 62.100 -0.216 0.000 0.970 346 T CB 1.703 70.442 68.868 -0.215 0.000 0.950 346 T HN 0.675 nan 8.240 nan 0.000 0.441 347 V N 0.940 120.655 119.914 -0.330 0.000 3.074 347 V HA 0.841 4.960 4.120 -0.001 0.000 0.314 347 V C -1.864 173.934 176.094 -0.493 0.000 1.117 347 V CA -1.159 61.007 62.300 -0.222 0.000 1.014 347 V CB 1.591 33.373 31.823 -0.068 0.000 1.057 347 V HN 0.794 nan 8.190 nan 0.000 0.438 348 Y N 0.698 121.019 120.300 0.035 0.000 2.499 348 Y HA 0.852 5.401 4.550 -0.000 0.000 0.347 348 Y C 0.142 176.067 175.900 0.041 0.000 0.987 348 Y CA -0.763 57.361 58.100 0.040 0.000 1.044 348 Y CB 2.265 40.801 38.460 0.127 0.000 1.245 348 Y HN 0.808 nan 8.280 nan 0.000 0.461 349 R N 1.840 122.414 120.500 0.124 0.000 2.510 349 R HA 0.318 4.657 4.340 -0.001 0.000 0.287 349 R C -2.308 173.998 176.300 0.010 0.000 1.084 349 R CA -0.668 55.475 56.100 0.070 0.000 0.934 349 R CB 1.027 31.345 30.300 0.030 0.000 1.201 349 R HN 0.766 nan 8.270 nan 0.000 0.431 350 W N 4.503 125.688 121.300 -0.192 0.000 2.331 350 W HA 0.387 5.047 4.660 -0.000 0.000 0.306 350 W C -0.280 176.180 176.519 -0.098 0.000 1.162 350 W CA -0.145 57.118 57.345 -0.137 0.000 1.232 350 W CB 1.156 30.521 29.460 -0.158 0.000 1.235 350 W HN 0.368 nan 8.180 nan 0.000 0.479 351 C N 2.863 122.242 119.300 0.132 0.000 2.435 351 C HA 0.865 5.325 4.460 -0.001 0.000 0.333 351 C C 1.055 176.145 174.990 0.166 0.000 1.202 351 C CA -0.804 58.317 59.018 0.171 0.000 1.830 351 C CB 0.772 28.681 27.740 0.282 0.000 2.326 351 C HN 0.844 nan 8.230 nan 0.000 0.507 352 G N 1.766 110.684 108.800 0.196 0.000 2.504 352 G HA2 0.420 4.380 3.960 -0.001 0.000 0.288 352 G HA3 0.420 4.380 3.960 -0.001 0.000 0.288 352 G C 0.805 175.837 174.900 0.220 0.000 1.182 352 G CA -0.495 44.712 45.100 0.177 0.000 0.894 352 G HN 0.649 nan 8.290 nan 0.000 0.521 353 M N 0.789 120.503 119.600 0.190 0.000 2.106 353 M HA -0.080 4.400 4.480 -0.001 0.000 0.259 353 M C -0.068 176.449 176.300 0.362 0.000 1.068 353 M CA 1.697 57.160 55.300 0.270 0.000 1.100 353 M CB -1.963 30.763 32.600 0.210 0.000 1.351 353 M HN 0.281 nan 8.290 nan 0.000 0.404 354 P HA -0.166 nan 4.420 nan 0.000 0.218 354 P C 1.315 178.741 177.300 0.209 0.000 1.148 354 P CA 1.190 64.415 63.100 0.209 0.000 0.822 354 P CB -0.183 31.605 31.700 0.147 0.000 0.784 355 E N -1.428 118.923 120.200 0.251 0.000 2.265 355 E HA -0.141 4.208 4.350 -0.001 0.000 0.196 355 E C 0.489 177.159 176.600 0.118 0.000 0.996 355 E CA 0.791 57.308 56.400 0.195 0.000 0.832 355 E CB -0.299 29.557 29.700 0.260 0.000 0.756 355 E HN 0.200 nan 8.360 nan 0.000 0.491 356 F N -0.575 119.495 119.950 0.199 0.000 2.684 356 F HA 0.350 4.876 4.527 -0.001 0.000 0.298 356 F C 1.180 177.182 175.800 0.336 0.000 1.120 356 F CA 0.357 58.520 58.000 0.271 0.000 1.332 356 F CB 1.205 40.351 39.000 0.244 0.000 0.986 356 F HN 0.104 nan 8.300 nan 0.000 0.524 357 G N -0.434 108.502 108.800 0.227 0.000 2.143 357 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.248 357 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.248 357 G C -0.143 174.656 174.900 -0.168 0.000 0.991 357 G CA -0.035 45.057 45.100 -0.013 0.000 0.689 357 G HN 0.366 nan 8.290 nan 0.000 0.522 358 Y N -0.318 120.110 120.300 0.214 0.000 2.631 358 Y HA 0.666 5.216 4.550 -0.001 0.000 0.328 358 Y C 1.012 176.986 175.900 0.124 0.000 1.118 358 Y CA -0.910 57.292 58.100 0.169 0.000 1.206 358 Y CB 0.861 39.440 38.460 0.198 0.000 1.337 358 Y HN 0.237 nan 8.280 nan 0.000 0.515 359 Q N 0.531 120.494 119.800 0.272 0.000 2.185 359 Q HA 0.333 4.672 4.340 -0.001 0.000 0.225 359 Q C 1.174 177.266 176.000 0.153 0.000 0.983 359 Q CA -0.501 55.403 55.803 0.167 0.000 0.950 359 Q CB 1.279 30.091 28.738 0.124 0.000 1.176 359 Q HN 0.789 nan 8.270 nan 0.000 0.510 360 I N -2.309 118.326 120.570 0.108 0.000 2.617 360 I HA -0.106 4.064 4.170 -0.001 0.000 0.256 360 I C 1.675 177.830 176.117 0.064 0.000 1.167 360 I CA 1.207 62.559 61.300 0.086 0.000 1.469 360 I CB -0.145 37.898 38.000 0.071 0.000 1.098 360 I HN 0.457 nan 8.210 nan 0.000 0.436 361 S N -0.326 115.412 115.700 0.064 0.000 2.562 361 S HA 0.078 4.548 4.470 -0.001 0.000 0.221 361 S C 0.439 175.067 174.600 0.047 0.000 0.975 361 S CA -0.331 57.897 58.200 0.048 0.000 0.918 361 S CB -0.688 62.539 63.200 0.044 0.000 0.772 361 S HN 0.373 nan 8.310 nan 0.000 0.531 362 D N 4.447 124.889 120.400 0.070 0.000 2.350 362 D HA 0.316 4.955 4.640 -0.001 0.000 0.249 362 D C -2.120 174.186 176.300 0.011 0.000 1.119 362 D CA -1.229 52.812 54.000 0.068 0.000 0.886 362 D CB 0.882 41.769 40.800 0.146 0.000 1.195 362 D HN 0.280 nan 8.370 nan 0.000 0.437 363 P HA 0.121 nan 4.420 nan 0.000 0.276 363 P C -0.141 177.090 177.300 -0.115 0.000 1.244 363 P CA -0.765 62.302 63.100 -0.056 0.000 0.801 363 P CB 0.954 32.634 31.700 -0.034 0.000 1.006 364 L N 3.946 125.052 121.223 -0.196 0.000 2.513 364 L HA 0.164 4.504 4.340 -0.001 0.000 0.272 364 L C -1.727 175.039 176.870 -0.173 0.000 1.187 364 L CA -1.171 53.481 54.840 -0.314 0.000 0.895 364 L CB -0.762 40.983 42.059 -0.522 0.000 1.147 364 L HN 0.343 nan 8.230 nan 0.000 0.483 365 P HA 0.110 nan 4.420 nan 0.000 0.272 365 P C -0.718 176.690 177.300 0.181 0.000 1.240 365 P CA -0.484 62.670 63.100 0.091 0.000 0.791 365 P CB 0.464 32.293 31.700 0.215 0.000 0.978 366 S N 0.779 116.576 115.700 0.161 0.000 2.569 366 S HA -0.052 4.417 4.470 -0.001 0.000 0.274 366 S C 1.320 176.040 174.600 0.200 0.000 1.353 366 S CA -0.541 57.752 58.200 0.157 0.000 1.023 366 S CB -0.081 63.178 63.200 0.098 0.000 0.876 366 S HN 0.403 nan 8.310 nan 0.000 0.540 367 L N 1.433 122.732 121.223 0.125 0.000 2.083 367 L HA -0.033 4.306 4.340 -0.001 0.000 0.209 367 L C 2.540 179.426 176.870 0.027 0.000 1.083 367 L CA 2.061 56.877 54.840 -0.039 0.000 0.752 367 L CB -1.096 40.897 42.059 -0.109 0.000 0.899 367 L HN 0.986 nan 8.230 nan 0.000 0.433 368 K N -0.773 119.650 120.400 0.038 0.000 2.032 368 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 368 K C 1.672 178.312 176.600 0.067 0.000 1.048 368 K CA 1.916 58.221 56.287 0.029 0.000 0.927 368 K CB -0.161 32.350 32.500 0.019 0.000 0.712 368 K HN 0.362 nan 8.250 nan 0.000 0.441 369 D N -0.102 120.366 120.400 0.114 0.000 2.178 369 D HA -0.141 4.499 4.640 -0.001 0.000 0.202 369 D C 1.684 178.104 176.300 0.201 0.000 0.974 369 D CA 0.762 54.844 54.000 0.137 0.000 0.841 369 D CB -0.224 40.673 40.800 0.162 0.000 0.953 369 D HN 0.193 nan 8.370 nan 0.000 0.478 370 F N 2.039 122.065 119.950 0.127 0.000 2.102 370 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 370 F C 2.202 178.107 175.800 0.175 0.000 1.105 370 F CA 1.372 59.500 58.000 0.213 0.000 1.239 370 F CB 0.054 39.101 39.000 0.078 0.000 0.991 370 F HN -0.119 nan 8.300 nan 0.000 0.474 371 E N -0.130 120.165 120.200 0.158 0.000 2.077 371 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 371 E C 2.061 178.643 176.600 -0.029 0.000 0.989 371 E CA 1.505 57.932 56.400 0.045 0.000 0.800 371 E CB -0.306 29.399 29.700 0.008 0.000 0.746 371 E HN 0.569 nan 8.360 nan 0.000 0.452 372 E N 0.454 120.638 120.200 -0.026 0.000 2.153 372 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 372 E C 2.078 178.593 176.600 -0.141 0.000 0.988 372 E CA 1.020 57.382 56.400 -0.064 0.000 0.811 372 E CB 0.034 29.712 29.700 -0.036 0.000 0.746 372 E HN 0.079 nan 8.360 nan 0.000 0.466 373 Q N -0.590 119.090 119.800 -0.199 0.000 2.163 373 Q HA -0.029 4.311 4.340 -0.001 0.000 0.198 373 Q C 1.038 176.614 176.000 -0.707 0.000 0.954 373 Q CA 1.336 56.866 55.803 -0.455 0.000 0.851 373 Q CB 0.197 28.627 28.738 -0.513 0.000 0.928 373 Q HN 0.239 nan 8.270 nan 0.000 0.459 374 F N -1.327 118.449 119.950 -0.290 0.000 2.711 374 F HA 0.278 4.805 4.527 -0.001 0.000 0.296 374 F C 0.150 175.835 175.800 -0.192 0.000 1.096 374 F CA -0.788 57.054 58.000 -0.264 0.000 1.280 374 F CB 0.405 39.191 39.000 -0.356 0.000 1.060 374 F HN -0.025 nan 8.300 nan 0.000 0.608 375 L N 2.185 123.407 121.223 -0.002 0.000 2.540 375 L HA 0.065 4.404 4.340 -0.001 0.000 0.276 375 L C 0.702 177.510 176.870 -0.105 0.000 1.212 375 L CA 0.149 54.959 54.840 -0.051 0.000 0.893 375 L CB -0.241 41.787 42.059 -0.052 0.000 1.138 375 L HN 0.303 nan 8.230 nan 0.000 0.491 376 N N 1.537 120.121 118.700 -0.195 0.000 2.735 376 N HA -0.190 4.550 4.740 -0.001 0.000 0.248 376 N C -0.216 175.212 175.510 -0.137 0.000 1.083 376 N CA 1.149 54.088 53.050 -0.185 0.000 0.703 376 N CB -1.329 37.158 38.487 -0.000 0.000 1.005 376 N HN 0.936 nan 8.380 nan 0.000 0.550 377 T N -2.620 111.810 114.554 -0.207 0.000 2.940 377 T HA 0.796 5.146 4.350 -0.001 0.000 0.288 377 T C 0.372 175.003 174.700 -0.114 0.000 1.045 377 T CA -0.826 61.206 62.100 -0.113 0.000 1.018 377 T CB 2.313 71.113 68.868 -0.113 0.000 1.151 377 T HN 0.119 nan 8.240 nan 0.000 0.529 378 I N 1.072 121.595 120.570 -0.078 0.000 2.362 378 I HA 0.437 4.606 4.170 -0.001 0.000 0.289 378 I C 0.034 176.026 176.117 -0.209 0.000 0.994 378 I CA -0.843 60.398 61.300 -0.098 0.000 1.158 378 I CB 1.722 39.698 38.000 -0.039 0.000 1.315 378 I HN 0.584 nan 8.210 nan 0.000 0.451 379 K N 7.282 127.431 120.400 -0.418 0.000 2.206 379 K HA 0.454 4.773 4.320 -0.001 0.000 0.264 379 K C -0.793 175.453 176.600 -0.590 0.000 0.967 379 K CA -0.490 55.456 56.287 -0.568 0.000 0.844 379 K CB 1.339 33.313 32.500 -0.875 0.000 1.099 379 K HN 0.653 nan 8.250 nan 0.000 0.441 380 E N 2.043 122.033 120.200 -0.350 0.000 2.392 380 E HA 0.363 4.712 4.350 -0.001 0.000 0.269 380 E C -1.475 175.029 176.600 -0.161 0.000 0.924 380 E CA -1.083 55.179 56.400 -0.231 0.000 0.784 380 E CB 2.144 31.751 29.700 -0.155 0.000 1.292 380 E HN 0.406 nan 8.360 nan 0.000 0.447 381 D N -0.053 120.285 120.400 -0.102 0.000 2.855 381 D HA 0.189 4.829 4.640 -0.001 0.000 0.241 381 D C -0.267 175.989 176.300 -0.074 0.000 1.277 381 D CA -0.559 53.402 54.000 -0.066 0.000 0.918 381 D CB 1.701 42.489 40.800 -0.019 0.000 1.462 381 D HN 0.400 nan 8.370 nan 0.000 0.559 382 K N 1.630 121.985 120.400 -0.074 0.000 2.365 382 K HA 0.190 4.510 4.320 -0.001 0.000 0.199 382 K C 1.183 177.711 176.600 -0.120 0.000 1.045 382 K CA 0.344 56.572 56.287 -0.097 0.000 0.962 382 K CB 0.339 32.787 32.500 -0.086 0.000 0.759 382 K HN 0.414 nan 8.250 nan 0.000 0.469 383 G N -0.183 108.582 108.800 -0.059 0.000 2.532 383 G HA2 0.262 4.222 3.960 -0.001 0.000 0.291 383 G HA3 0.262 4.222 3.960 -0.001 0.000 0.291 383 G C -1.044 173.810 174.900 -0.076 0.000 1.349 383 G CA -0.620 44.477 45.100 -0.005 0.000 1.038 383 G HN -0.009 nan 8.290 nan 0.000 0.518 384 Y N -0.485 119.889 120.300 0.125 0.000 2.316 384 Y HA 0.396 4.946 4.550 -0.001 0.000 0.331 384 Y C 0.778 176.750 175.900 0.121 0.000 1.083 384 Y CA -0.259 57.896 58.100 0.093 0.000 1.206 384 Y CB 1.539 40.022 38.460 0.038 0.000 1.195 384 Y HN 0.280 nan 8.280 nan 0.000 0.497 385 M N 3.482 123.202 119.600 0.200 0.000 2.088 385 M HA 0.302 4.781 4.480 -0.001 0.000 0.346 385 M C -0.356 176.026 176.300 0.137 0.000 1.111 385 M CA -0.232 55.161 55.300 0.155 0.000 1.017 385 M CB 0.546 33.218 32.600 0.119 0.000 1.568 385 M HN 0.648 nan 8.290 nan 0.000 0.445 386 S N 3.869 119.644 115.700 0.125 0.000 2.513 386 S HA 0.634 5.104 4.470 -0.001 0.000 0.276 386 S C -0.278 174.354 174.600 0.053 0.000 1.254 386 S CA -0.273 57.976 58.200 0.083 0.000 1.053 386 S CB 0.481 63.711 63.200 0.050 0.000 0.958 386 S HN 0.816 nan 8.310 nan 0.000 0.491 387 T N 1.153 115.737 114.554 0.050 0.000 2.865 387 T HA 0.713 5.063 4.350 -0.001 0.000 0.294 387 T C -0.558 174.195 174.700 0.088 0.000 1.119 387 T CA -0.809 61.326 62.100 0.058 0.000 1.007 387 T CB 1.579 70.469 68.868 0.036 0.000 1.225 387 T HN 0.520 nan 8.240 nan 0.000 0.515 388 S N -0.393 115.396 115.700 0.148 0.000 2.542 388 S HA 0.545 5.015 4.470 -0.001 0.000 0.293 388 S C 0.780 175.536 174.600 0.259 0.000 1.089 388 S CA -1.005 57.309 58.200 0.190 0.000 0.961 388 S CB 1.084 64.406 63.200 0.204 0.000 1.062 388 S HN 0.721 nan 8.310 nan 0.000 0.483 389 L N 2.106 123.468 121.223 0.232 0.000 2.376 389 L HA 0.143 4.483 4.340 -0.001 0.000 0.219 389 L C 1.152 178.198 176.870 0.294 0.000 1.133 389 L CA 0.499 55.480 54.840 0.236 0.000 0.816 389 L CB -0.034 42.066 42.059 0.069 0.000 0.933 389 L HN 0.518 nan 8.230 nan 0.000 0.449 390 S N -1.069 114.763 115.700 0.219 0.000 2.509 390 S HA 0.241 4.710 4.470 -0.001 0.000 0.297 390 S C 0.934 175.540 174.600 0.010 0.000 1.118 390 S CA -0.518 57.740 58.200 0.097 0.000 1.074 390 S CB 1.539 64.784 63.200 0.076 0.000 1.038 390 S HN 0.216 nan 8.310 nan 0.000 0.498 391 S N 2.414 117.903 115.700 -0.352 0.000 2.577 391 S HA 0.171 4.641 4.470 -0.001 0.000 0.219 391 S C 0.452 175.134 174.600 0.136 0.000 0.962 391 S CA -0.393 57.572 58.200 -0.393 0.000 0.921 391 S CB -0.340 62.090 63.200 -1.282 0.000 0.789 391 S HN 0.844 nan 8.310 nan 0.000 0.497 392 E N 2.176 122.416 120.200 0.066 0.000 2.481 392 E HA -0.034 4.316 4.350 -0.001 0.000 0.263 392 E C 0.000 176.649 176.600 0.082 0.000 0.992 392 E CA -0.206 56.236 56.400 0.069 0.000 0.938 392 E CB 0.470 30.177 29.700 0.011 0.000 0.933 392 E HN 0.379 nan 8.360 nan 0.000 0.453 393 R N 4.746 125.207 120.500 -0.064 0.000 2.254 393 R HA 0.296 4.636 4.340 -0.001 0.000 0.318 393 R C -0.706 175.255 176.300 -0.566 0.000 1.031 393 R CA -0.436 55.356 56.100 -0.513 0.000 0.905 393 R CB 0.473 30.483 30.300 -0.483 0.000 1.050 393 R HN 0.497 nan 8.270 nan 0.000 0.456 394 L N 3.739 124.348 121.223 -1.024 0.000 2.331 394 L HA 0.425 4.764 4.340 -0.001 0.000 0.275 394 L C 1.302 177.617 176.870 -0.926 0.000 1.022 394 L CA -0.678 53.606 54.840 -0.926 0.000 0.812 394 L CB 1.804 43.259 42.059 -1.007 0.000 1.257 394 L HN 0.832 nan 8.230 nan 0.000 0.435 395 A N 2.106 124.610 122.820 -0.527 0.000 1.940 395 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 395 A C 2.282 179.651 177.584 -0.358 0.000 1.176 395 A CA 1.968 53.786 52.037 -0.365 0.000 0.631 395 A CB -0.601 18.266 19.000 -0.221 0.000 0.814 395 A HN 0.923 nan 8.150 nan 0.000 0.446 396 A N -0.778 121.802 122.820 -0.400 0.000 1.986 396 A HA 0.030 4.349 4.320 -0.001 0.000 0.220 396 A C 1.460 178.988 177.584 -0.093 0.000 1.171 396 A CA 1.608 53.523 52.037 -0.202 0.000 0.640 396 A CB -0.692 18.253 19.000 -0.091 0.000 0.811 396 A HN 1.274 nan 8.150 nan 0.000 0.451 397 F N -4.436 115.438 119.950 -0.127 0.000 2.901 397 F HA 0.480 5.006 4.527 -0.000 0.000 0.329 397 F C 1.221 176.908 175.800 -0.187 0.000 1.185 397 F CA -0.179 57.762 58.000 -0.098 0.000 1.114 397 F CB -0.279 38.695 39.000 -0.044 0.000 1.199 397 F HN -0.034 nan 8.300 nan 0.000 0.513 398 G N 0.899 109.462 108.800 -0.394 0.000 2.653 398 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.212 398 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.212 398 G C 1.367 176.229 174.900 -0.062 0.000 1.138 398 G CA 1.092 45.968 45.100 -0.372 0.000 0.782 398 G HN 0.507 nan 8.290 nan 0.000 0.535 399 S N -0.608 115.111 115.700 0.031 0.000 2.517 399 S HA 0.244 4.714 4.470 -0.001 0.000 0.214 399 S C 1.053 175.735 174.600 0.136 0.000 0.991 399 S CA -0.616 57.627 58.200 0.072 0.000 0.906 399 S CB 0.299 63.521 63.200 0.036 0.000 0.789 399 S HN 0.325 nan 8.310 nan 0.000 0.513 400 R N 1.792 122.433 120.500 0.234 0.000 2.640 400 R HA 0.155 4.495 4.340 -0.001 0.000 0.270 400 R C 0.621 177.021 176.300 0.167 0.000 1.024 400 R CA 0.316 56.555 56.100 0.231 0.000 1.085 400 R CB 0.314 30.817 30.300 0.339 0.000 0.963 400 R HN 0.397 nan 8.270 nan 0.000 0.426 401 K N 1.757 122.160 120.400 0.004 0.000 2.379 401 K HA 0.162 4.482 4.320 -0.001 0.000 0.194 401 K C 0.347 176.773 176.600 -0.290 0.000 1.031 401 K CA 0.639 56.836 56.287 -0.150 0.000 1.037 401 K CB 0.405 32.773 32.500 -0.221 0.000 0.824 401 K HN 0.449 nan 8.250 nan 0.000 0.516 402 I N 2.139 122.546 120.570 -0.272 0.000 2.382 402 I HA 0.293 4.463 4.170 -0.001 0.000 0.286 402 I C -0.633 175.233 176.117 -0.418 0.000 1.002 402 I CA -0.758 60.280 61.300 -0.436 0.000 1.135 402 I CB 1.644 39.258 38.000 -0.642 0.000 1.288 402 I HN -0.102 nan 8.210 nan 0.000 0.448 403 I N 6.872 127.119 120.570 -0.538 0.000 2.330 403 I HA 0.254 4.424 4.170 -0.001 0.000 0.289 403 I C -0.481 175.406 176.117 -0.383 0.000 1.001 403 I CA -0.738 60.180 61.300 -0.636 0.000 1.193 403 I CB 1.637 39.026 38.000 -1.018 0.000 1.345 403 I HN 0.363 nan 8.210 nan 0.000 0.461 404 L N 7.702 128.780 121.223 -0.241 0.000 2.281 404 L HA 0.382 4.722 4.340 -0.001 0.000 0.285 404 L C 0.060 176.824 176.870 -0.177 0.000 1.074 404 L CA 0.086 54.828 54.840 -0.164 0.000 0.817 404 L CB 0.590 42.588 42.059 -0.102 0.000 1.168 404 L HN 0.555 nan 8.230 nan 0.000 0.434 405 R N 5.203 125.579 120.500 -0.205 0.000 2.312 405 R HA 0.480 4.819 4.340 -0.001 0.000 0.310 405 R C -1.625 174.478 176.300 -0.330 0.000 1.064 405 R CA -0.706 55.203 56.100 -0.318 0.000 0.983 405 R CB 0.648 30.880 30.300 -0.113 0.000 1.139 405 R HN 0.660 nan 8.270 nan 0.000 0.536 406 L N 3.321 124.308 121.223 -0.394 0.000 2.282 406 L HA 0.341 4.680 4.340 -0.001 0.000 0.288 406 L C -0.735 175.988 176.870 -0.245 0.000 1.033 406 L CA -0.186 54.461 54.840 -0.322 0.000 0.807 406 L CB 1.674 43.527 42.059 -0.343 0.000 1.209 406 L HN 0.527 nan 8.230 nan 0.000 0.423 407 Q N 4.474 124.175 119.800 -0.165 0.000 2.294 407 Q HA 0.324 4.663 4.340 -0.001 0.000 0.257 407 Q C -0.987 174.969 176.000 -0.073 0.000 0.955 407 Q CA -0.208 55.530 55.803 -0.109 0.000 0.936 407 Q CB 1.660 30.362 28.738 -0.060 0.000 1.188 407 Q HN 0.474 nan 8.270 nan 0.000 0.420 408 V N 6.519 126.393 119.914 -0.066 0.000 2.294 408 V HA 0.253 4.372 4.120 -0.001 0.000 0.272 408 V C -2.117 173.972 176.094 -0.008 0.000 1.027 408 V CA -1.821 60.463 62.300 -0.027 0.000 0.823 408 V CB 1.186 32.997 31.823 -0.020 0.000 1.030 408 V HN 0.551 nan 8.190 nan 0.000 0.457 409 P HA 0.105 nan 4.420 nan 0.000 0.270 409 P C -0.192 177.126 177.300 0.029 0.000 1.223 409 P CA -0.453 62.654 63.100 0.011 0.000 0.785 409 P CB 0.613 32.322 31.700 0.014 0.000 0.923 410 K N 1.414 121.832 120.400 0.030 0.000 2.489 410 K HA 0.198 4.518 4.320 -0.001 0.000 0.278 410 K C 1.048 177.673 176.600 0.041 0.000 1.000 410 K CA 1.045 57.360 56.287 0.047 0.000 1.012 410 K CB -0.751 31.772 32.500 0.038 0.000 0.903 410 K HN 0.767 nan 8.250 nan 0.000 0.485 411 G N 2.000 110.831 108.800 0.051 0.000 2.176 411 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.232 411 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.232 411 G C -0.041 174.885 174.900 0.044 0.000 0.986 411 G CA 0.173 45.298 45.100 0.042 0.000 0.643 411 G HN 0.638 nan 8.290 nan 0.000 0.522 412 S N 0.710 116.440 115.700 0.050 0.000 2.584 412 S HA 0.476 4.946 4.470 -0.001 0.000 0.270 412 S C 0.629 175.259 174.600 0.050 0.000 1.346 412 S CA 0.662 58.890 58.200 0.046 0.000 1.018 412 S CB 1.029 64.256 63.200 0.044 0.000 0.899 412 S HN 0.430 nan 8.310 nan 0.000 0.542 413 T N 2.677 117.256 114.554 0.042 0.000 2.794 413 T HA 0.611 4.961 4.350 -0.001 0.000 0.304 413 T C 0.494 175.215 174.700 0.035 0.000 0.973 413 T CA -0.226 61.900 62.100 0.044 0.000 0.972 413 T CB 0.408 69.301 68.868 0.042 0.000 0.952 413 T HN 0.823 nan 8.240 nan 0.000 0.509 414 G N 1.283 110.093 108.800 0.016 0.000 2.428 414 G HA2 0.741 4.701 3.960 -0.001 0.000 0.304 414 G HA3 0.741 4.701 3.960 -0.001 0.000 0.304 414 G C -2.054 172.736 174.900 -0.184 0.000 1.303 414 G CA -0.204 44.871 45.100 -0.042 0.000 0.825 414 G HN 0.841 nan 8.290 nan 0.000 0.484 415 A N -1.600 120.992 122.820 -0.380 0.000 2.608 415 A HA 0.615 4.935 4.320 -0.001 0.000 0.292 415 A C -1.880 175.179 177.584 -0.875 0.000 1.066 415 A CA -0.595 50.865 52.037 -0.962 0.000 0.676 415 A CB 1.157 19.359 19.000 -1.330 0.000 1.277 415 A HN 1.810 nan 8.150 nan 0.000 0.413 416 Y N 2.375 121.785 120.300 -1.484 0.000 2.594 416 Y HA 0.319 4.869 4.550 -0.001 0.000 0.344 416 Y C 1.093 176.808 175.900 -0.308 0.000 1.185 416 Y CA -0.586 57.124 58.100 -0.650 0.000 1.565 416 Y CB 0.483 38.651 38.460 -0.487 0.000 1.415 416 Y HN 0.662 nan 8.280 nan 0.000 0.488 417 L N 2.764 123.773 121.223 -0.357 0.000 2.129 417 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 417 L C 2.066 178.854 176.870 -0.136 0.000 1.087 417 L CA 2.019 56.793 54.840 -0.109 0.000 0.757 417 L CB -0.534 41.492 42.059 -0.055 0.000 0.896 417 L HN 0.588 nan 8.230 nan 0.000 0.434 418 S N -0.345 115.041 115.700 -0.522 0.000 2.465 418 S HA -0.114 4.356 4.470 -0.001 0.000 0.241 418 S C 1.971 176.548 174.600 -0.038 0.000 1.000 418 S CA 0.837 58.820 58.200 -0.363 0.000 0.964 418 S CB -0.525 62.319 63.200 -0.593 0.000 0.763 418 S HN 0.662 nan 8.310 nan 0.000 0.512 419 A N 1.542 124.409 122.820 0.078 0.000 2.216 419 A HA 0.069 4.389 4.320 -0.001 0.000 0.214 419 A C 1.836 179.554 177.584 0.223 0.000 1.160 419 A CA 0.712 52.925 52.037 0.294 0.000 0.725 419 A CB -0.765 18.521 19.000 0.477 0.000 0.784 419 A HN 0.729 nan 8.150 nan 0.000 0.472 420 I N -4.622 116.056 120.570 0.179 0.000 3.883 420 I HA 0.447 4.616 4.170 -0.001 0.000 0.326 420 I C 1.062 177.233 176.117 0.089 0.000 1.283 420 I CA 0.241 61.608 61.300 0.112 0.000 1.161 420 I CB -0.630 37.428 38.000 0.095 0.000 1.012 420 I HN 0.309 nan 8.210 nan 0.000 0.421 421 G N 1.699 110.554 108.800 0.092 0.000 2.578 421 G HA2 0.005 3.965 3.960 -0.001 0.000 0.275 421 G HA3 0.005 3.965 3.960 -0.001 0.000 0.275 421 G C 0.597 175.533 174.900 0.060 0.000 1.271 421 G CA 0.140 45.278 45.100 0.063 0.000 0.941 421 G HN 1.561 nan 8.290 nan 0.000 0.564 422 G N -2.182 106.633 108.800 0.025 0.000 2.531 422 G HA2 0.006 3.966 3.960 -0.001 0.000 0.274 422 G HA3 0.006 3.966 3.960 -0.001 0.000 0.274 422 G C 0.625 175.497 174.900 -0.046 0.000 1.159 422 G CA 1.031 46.157 45.100 0.043 0.000 0.969 422 G HN 1.648 nan 8.290 nan 0.000 0.554 423 F N 3.314 123.279 119.950 0.026 0.000 2.731 423 F HA 0.613 5.140 4.527 -0.001 0.000 0.304 423 F C 1.953 177.763 175.800 0.017 0.000 1.133 423 F CA 0.357 58.372 58.000 0.024 0.000 1.380 423 F CB -0.252 38.770 39.000 0.037 0.000 1.079 423 F HN 0.712 nan 8.300 nan 0.000 0.550 424 A N 0.053 122.962 122.820 0.149 0.000 2.483 424 A HA 0.352 4.672 4.320 -0.001 0.000 0.238 424 A C 0.855 178.453 177.584 0.024 0.000 1.070 424 A CA -0.185 51.900 52.037 0.080 0.000 0.770 424 A CB 0.025 19.054 19.000 0.047 0.000 1.008 424 A HN 0.197 nan 8.150 nan 0.000 0.497 425 S N 0.605 116.305 115.700 -0.000 0.000 2.600 425 S HA 0.289 4.759 4.470 -0.001 0.000 0.265 425 S C -0.016 174.567 174.600 -0.028 0.000 1.325 425 S CA -0.422 57.772 58.200 -0.010 0.000 1.002 425 S CB 0.338 63.532 63.200 -0.011 0.000 0.921 425 S HN 0.695 nan 8.310 nan 0.000 0.554 426 E N 1.471 121.667 120.200 -0.006 0.000 2.344 426 E HA 0.186 4.536 4.350 -0.001 0.000 0.270 426 E C -0.191 176.433 176.600 0.040 0.000 1.021 426 E CA -0.062 56.336 56.400 -0.003 0.000 0.887 426 E CB -0.016 29.685 29.700 0.002 0.000 0.997 426 E HN 0.441 nan 8.360 nan 0.000 0.429 427 K N 0.845 121.301 120.400 0.093 0.000 3.071 427 K HA -0.299 4.020 4.320 -0.001 0.000 0.262 427 K C -0.244 176.460 176.600 0.173 0.000 0.977 427 K CA 0.692 57.137 56.287 0.262 0.000 0.721 427 K CB -1.121 31.505 32.500 0.209 0.000 1.293 427 K HN 0.598 nan 8.250 nan 0.000 0.475 428 E N 1.261 121.412 120.200 -0.081 0.000 2.227 428 E HA 0.262 4.612 4.350 -0.001 0.000 0.282 428 E C -0.403 176.141 176.600 -0.093 0.000 1.015 428 E CA -0.705 55.655 56.400 -0.068 0.000 0.823 428 E CB 0.713 30.363 29.700 -0.083 0.000 1.081 428 E HN 0.114 nan 8.360 nan 0.000 0.396 429 I N 5.707 126.293 120.570 0.027 0.000 2.355 429 I HA 0.206 4.376 4.170 -0.001 0.000 0.288 429 I C -0.603 175.507 176.117 -0.012 0.000 0.999 429 I CA -0.790 60.518 61.300 0.013 0.000 1.163 429 I CB 1.098 39.142 38.000 0.074 0.000 1.316 429 I HN 0.543 nan 8.210 nan 0.000 0.454 430 L N 8.206 129.396 121.223 -0.054 0.000 2.272 430 L HA 0.508 4.847 4.340 -0.001 0.000 0.289 430 L C -0.708 176.170 176.870 0.015 0.000 1.032 430 L CA -0.124 54.716 54.840 0.000 0.000 0.810 430 L CB 1.014 43.062 42.059 -0.017 0.000 1.205 430 L HN 0.370 nan 8.230 nan 0.000 0.422 431 L N 3.596 124.860 121.223 0.068 0.000 2.325 431 L HA 0.386 4.726 4.340 -0.001 0.000 0.279 431 L C 0.046 176.989 176.870 0.121 0.000 1.054 431 L CA -0.833 54.048 54.840 0.069 0.000 0.804 431 L CB 1.286 43.380 42.059 0.058 0.000 1.200 431 L HN 0.581 nan 8.230 nan 0.000 0.436 432 D N 1.926 122.378 120.400 0.086 0.000 2.378 432 D HA 0.047 4.687 4.640 -0.001 0.000 0.238 432 D C -0.137 176.066 176.300 -0.161 0.000 1.180 432 D CA -0.168 53.863 54.000 0.053 0.000 0.895 432 D CB 0.768 41.596 40.800 0.046 0.000 1.192 432 D HN 0.405 nan 8.370 nan 0.000 0.438 433 K N 1.228 121.301 120.400 -0.545 0.000 2.286 433 K HA 0.082 4.401 4.320 -0.001 0.000 0.256 433 K C -0.376 176.076 176.600 -0.247 0.000 0.999 433 K CA -0.243 55.704 56.287 -0.566 0.000 0.908 433 K CB 0.290 32.292 32.500 -0.830 0.000 0.981 433 K HN 0.332 nan 8.250 nan 0.000 0.500 434 D N -0.184 120.107 120.400 -0.182 0.000 2.835 434 D HA -0.143 4.496 4.640 -0.001 0.000 0.230 434 D C -0.696 175.561 176.300 -0.072 0.000 1.130 434 D CA 1.399 55.333 54.000 -0.110 0.000 0.738 434 D CB -1.584 39.159 40.800 -0.096 0.000 1.090 434 D HN 0.714 nan 8.370 nan 0.000 0.433 435 S N -0.503 115.164 115.700 -0.056 0.000 2.601 435 S HA 0.628 5.097 4.470 -0.001 0.000 0.271 435 S C 0.180 174.771 174.600 -0.016 0.000 1.305 435 S CA -0.367 57.830 58.200 -0.006 0.000 1.022 435 S CB 2.441 65.665 63.200 0.040 0.000 0.940 435 S HN 0.200 nan 8.310 nan 0.000 0.525 436 K N 1.297 121.705 120.400 0.014 0.000 2.501 436 K HA 0.482 4.802 4.320 -0.001 0.000 0.252 436 K C -1.760 174.890 176.600 0.083 0.000 0.934 436 K CA -0.715 55.552 56.287 -0.032 0.000 0.797 436 K CB 1.903 34.383 32.500 -0.033 0.000 1.270 436 K HN 0.811 nan 8.250 nan 0.000 0.431 437 Y N -1.542 118.760 120.300 0.004 0.000 2.504 437 Y HA 0.470 5.019 4.550 -0.001 0.000 0.344 437 Y C -1.026 174.902 175.900 0.047 0.000 1.023 437 Y CA -1.334 56.782 58.100 0.026 0.000 1.020 437 Y CB 1.003 39.468 38.460 0.008 0.000 1.282 437 Y HN 0.643 nan 8.280 nan 0.000 0.454 438 H N 3.640 122.840 119.070 0.217 0.000 2.562 438 H HA 0.519 5.075 4.556 -0.001 0.000 0.314 438 H C -0.827 174.608 175.328 0.177 0.000 1.079 438 H CA -0.557 55.567 56.048 0.127 0.000 1.349 438 H CB 0.699 30.494 29.762 0.055 0.000 1.432 438 H HN 0.815 nan 8.280 nan 0.000 0.479 439 I N 6.110 126.493 120.570 -0.311 0.000 2.421 439 I HA -0.040 4.130 4.170 -0.001 0.000 0.291 439 I C 0.367 176.300 176.117 -0.306 0.000 1.089 439 I CA -0.014 61.198 61.300 -0.146 0.000 1.354 439 I CB 0.882 38.879 38.000 -0.005 0.000 1.413 439 I HN 0.787 nan 8.210 nan 0.000 0.513 440 D N 5.988 126.343 120.400 -0.075 0.000 2.149 440 D HA 0.002 4.642 4.640 -0.001 0.000 0.206 440 D C 0.576 176.806 176.300 -0.117 0.000 0.967 440 D CA 1.157 55.136 54.000 -0.035 0.000 0.848 440 D CB 0.354 41.171 40.800 0.029 0.000 0.998 440 D HN 0.607 nan 8.370 nan 0.000 0.474 441 K N -1.212 119.146 120.400 -0.071 0.000 2.658 441 K HA 0.518 4.837 4.320 -0.001 0.000 0.293 441 K C -1.763 174.817 176.600 -0.034 0.000 1.026 441 K CA -0.845 55.403 56.287 -0.064 0.000 0.871 441 K CB 1.806 34.286 32.500 -0.033 0.000 1.524 441 K HN -0.222 nan 8.250 nan 0.000 0.400 442 V N 1.044 120.930 119.914 -0.047 0.000 2.638 442 V HA 0.601 4.721 4.120 -0.001 0.000 0.306 442 V C -0.582 175.423 176.094 -0.148 0.000 1.052 442 V CA -0.264 61.971 62.300 -0.109 0.000 0.885 442 V CB 1.646 33.396 31.823 -0.121 0.000 0.999 442 V HN 1.065 nan 8.190 nan 0.000 0.424 443 T N 0.948 115.410 114.554 -0.154 0.000 2.838 443 T HA 0.768 5.118 4.350 -0.001 0.000 0.292 443 T C -0.837 173.812 174.700 -0.086 0.000 1.113 443 T CA -0.930 61.110 62.100 -0.100 0.000 1.008 443 T CB 2.517 71.365 68.868 -0.033 0.000 1.259 443 T HN 0.576 nan 8.240 nan 0.000 0.520 444 E N -0.464 119.724 120.200 -0.019 0.000 2.235 444 E HA 0.712 5.062 4.350 -0.001 0.000 0.265 444 E C -1.443 175.142 176.600 -0.026 0.000 0.940 444 E CA -1.209 55.206 56.400 0.025 0.000 0.819 444 E CB 2.585 32.329 29.700 0.074 0.000 1.206 444 E HN 0.477 nan 8.360 nan 0.000 0.409 445 V N 2.822 122.695 119.914 -0.069 0.000 2.817 445 V HA 0.369 4.489 4.120 -0.001 0.000 0.303 445 V C -1.632 174.427 176.094 -0.059 0.000 1.151 445 V CA -0.528 61.735 62.300 -0.063 0.000 0.929 445 V CB 1.523 33.264 31.823 -0.137 0.000 1.030 445 V HN 0.586 nan 8.190 nan 0.000 0.427 446 I N 7.522 128.088 120.570 -0.007 0.000 2.304 446 I HA 0.461 4.631 4.170 -0.001 0.000 0.291 446 I C -0.358 175.787 176.117 0.046 0.000 1.018 446 I CA -0.248 61.054 61.300 0.005 0.000 1.260 446 I CB 1.267 39.280 38.000 0.021 0.000 1.390 446 I HN 0.421 nan 8.210 nan 0.000 0.475 447 I N 7.243 127.842 120.570 0.048 0.000 2.354 447 I HA 0.215 4.385 4.170 -0.001 0.000 0.286 447 I C 0.221 176.393 176.117 0.092 0.000 1.007 447 I CA -0.649 60.714 61.300 0.106 0.000 1.167 447 I CB 0.733 38.819 38.000 0.144 0.000 1.320 447 I HN 0.620 nan 8.210 nan 0.000 0.458 448 K N 4.598 125.065 120.400 0.112 0.000 3.125 448 K HA -0.200 4.119 4.320 -0.001 0.000 0.268 448 K C 0.869 177.495 176.600 0.044 0.000 1.078 448 K CA 0.545 56.877 56.287 0.074 0.000 0.775 448 K CB -1.432 31.099 32.500 0.052 0.000 1.253 448 K HN 1.193 nan 8.250 nan 0.000 0.486 449 G N -1.434 107.394 108.800 0.047 0.000 2.184 449 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.264 449 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.264 449 G C 0.127 175.030 174.900 0.005 0.000 0.975 449 G CA 0.293 45.408 45.100 0.025 0.000 0.642 449 G HN 0.283 nan 8.290 nan 0.000 0.536 450 V N 0.644 120.558 119.914 0.001 0.000 2.513 450 V HA 0.554 4.674 4.120 -0.001 0.000 0.299 450 V C 0.570 176.631 176.094 -0.055 0.000 1.035 450 V CA -0.964 61.319 62.300 -0.029 0.000 0.889 450 V CB 1.886 33.694 31.823 -0.024 0.000 0.988 450 V HN 0.344 nan 8.190 nan 0.000 0.440 451 K N 4.172 124.511 120.400 -0.102 0.000 2.205 451 K HA 0.533 4.852 4.320 -0.001 0.000 0.279 451 K C -0.671 175.776 176.600 -0.255 0.000 1.027 451 K CA -0.632 55.563 56.287 -0.153 0.000 0.932 451 K CB 0.589 32.990 32.500 -0.165 0.000 1.032 451 K HN 0.568 nan 8.250 nan 0.000 0.466 452 R N 2.745 123.085 120.500 -0.267 0.000 2.837 452 R HA 0.291 4.631 4.340 -0.001 0.000 0.271 452 R C -1.036 175.065 176.300 -0.331 0.000 0.993 452 R CA -0.667 55.218 56.100 -0.358 0.000 0.931 452 R CB 0.801 30.922 30.300 -0.297 0.000 1.206 452 R HN 0.632 nan 8.270 nan 0.000 0.474 453 Y N 0.103 120.133 120.300 -0.451 0.000 2.330 453 Y HA 0.393 4.943 4.550 -0.000 0.000 0.336 453 Y C 0.318 175.908 175.900 -0.518 0.000 1.036 453 Y CA -1.201 56.594 58.100 -0.508 0.000 1.125 453 Y CB 2.267 40.275 38.460 -0.753 0.000 1.194 453 Y HN 0.042 nan 8.280 nan 0.000 0.469 454 V N 5.228 124.987 119.914 -0.259 0.000 2.370 454 V HA 0.195 4.315 4.120 -0.001 0.000 0.279 454 V C -0.304 175.665 176.094 -0.208 0.000 1.029 454 V CA -0.753 61.358 62.300 -0.316 0.000 0.870 454 V CB 1.280 32.925 31.823 -0.297 0.000 0.984 454 V HN 0.464 nan 8.190 nan 0.000 0.451 455 V N 4.816 124.614 119.914 -0.193 0.000 2.318 455 V HA 0.311 4.431 4.120 -0.001 0.000 0.271 455 V C 0.035 176.080 176.094 -0.082 0.000 1.030 455 V CA -0.585 61.661 62.300 -0.090 0.000 0.844 455 V CB 1.165 32.977 31.823 -0.019 0.000 1.015 455 V HN 0.786 nan 8.190 nan 0.000 0.460 456 D N 4.218 124.582 120.400 -0.060 0.000 2.264 456 D HA 0.679 5.319 4.640 -0.001 0.000 0.250 456 D C 0.033 176.302 176.300 -0.053 0.000 1.113 456 D CA 0.377 54.337 54.000 -0.067 0.000 0.871 456 D CB 2.256 43.030 40.800 -0.043 0.000 1.167 456 D HN 0.695 nan 8.370 nan 0.000 0.447 457 A N 1.810 124.575 122.820 -0.093 0.000 2.593 457 A HA 0.703 5.022 4.320 -0.001 0.000 0.290 457 A C -0.808 176.750 177.584 -0.043 0.000 1.126 457 A CA -0.628 51.380 52.037 -0.048 0.000 0.695 457 A CB 1.978 20.894 19.000 -0.140 0.000 1.290 457 A HN 0.350 nan 8.150 nan 0.000 0.414 458 T N 1.289 115.885 114.554 0.069 0.000 2.841 458 T HA 0.478 4.828 4.350 -0.001 0.000 0.285 458 T C -0.664 174.103 174.700 0.112 0.000 0.991 458 T CA -0.298 61.839 62.100 0.061 0.000 0.966 458 T CB 1.037 69.955 68.868 0.083 0.000 0.962 458 T HN 0.707 nan 8.240 nan 0.000 0.438 459 L N 4.396 125.657 121.223 0.064 0.000 2.416 459 L HA 0.414 4.753 4.340 -0.001 0.000 0.272 459 L C -0.571 176.348 176.870 0.081 0.000 1.161 459 L CA 0.009 54.908 54.840 0.098 0.000 0.845 459 L CB 0.116 42.205 42.059 0.050 0.000 1.119 459 L HN 0.563 nan 8.230 nan 0.000 0.464 460 L N 4.970 126.245 121.223 0.087 0.000 2.350 460 L HA 0.435 4.775 4.340 -0.001 0.000 0.275 460 L C 0.403 177.295 176.870 0.037 0.000 1.099 460 L CA -0.408 54.464 54.840 0.053 0.000 0.808 460 L CB 1.166 43.252 42.059 0.045 0.000 1.149 460 L HN 0.687 nan 8.230 nan 0.000 0.442 461 T N 0.000 114.570 114.554 0.026 0.000 3.816 461 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 461 T CA 0.000 62.113 62.100 0.022 0.000 1.349 461 T CB 0.000 68.881 68.868 0.022 0.000 0.612 461 T HN 0.000 nan 8.240 nan 0.000 0.658