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 1jgm_1_B DATA FIRST_RESID 34 DATA SEQUENCE GDRINTVRGP ITISEAGFTL THEHICGSSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRRARAA GVRTIVDVST FDIGRDVSLL AEVSRAADVH IVAATGLWFD DATA SEQUENCE PPLSMRLRSV EELTQFFLRE IQYGIEDTGI RAGIIXVATT GKATPFQELV DATA SEQUENCE LKAAARASLA TGVPVTTHTA ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTAL AARGYLIGLD HIPHSAIGLE DNASASALLG IRSWQTRALL DATA SEQUENCE IKALIDQGYM KQILVSNDWL FGFSSYVTNI MDVMDRVNPD GMAFIPLRVI DATA SEQUENCE PFLREKGVPQ ETLAGITVTN PARFLSPTLR AS 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 34 G C 0.000 174.871 174.900 -0.048 0.000 0.946 34 G CA 0.000 45.069 45.100 -0.053 0.000 0.502 35 D N 0.760 121.134 120.400 -0.043 0.000 2.339 35 D HA 0.108 4.749 4.640 0.001 0.000 0.217 35 D C 0.789 177.062 176.300 -0.045 0.000 1.050 35 D CA 0.069 54.045 54.000 -0.039 0.000 0.856 35 D CB 0.676 41.458 40.800 -0.031 0.000 0.922 35 D HN 0.354 nan 8.370 nan 0.000 0.518 36 R N -0.468 119.999 120.500 -0.054 0.000 2.651 36 R HA 0.614 4.954 4.340 0.001 0.000 0.278 36 R C -1.075 175.180 176.300 -0.076 0.000 1.010 36 R CA -0.635 55.428 56.100 -0.062 0.000 0.896 36 R CB 2.251 32.519 30.300 -0.055 0.000 1.211 36 R HN -0.051 nan 8.270 nan 0.000 0.456 37 I N 1.711 122.229 120.570 -0.087 0.000 2.404 37 I HA 0.290 4.460 4.170 0.001 0.000 0.293 37 I C -0.260 175.802 176.117 -0.093 0.000 0.992 37 I CA -0.593 60.650 61.300 -0.096 0.000 1.149 37 I CB 1.959 39.899 38.000 -0.101 0.000 1.315 37 I HN 0.486 nan 8.210 nan 0.000 0.446 38 N N 3.905 122.553 118.700 -0.086 0.000 2.497 38 N HA 0.306 5.047 4.740 0.001 0.000 0.271 38 N C -0.350 175.123 175.510 -0.061 0.000 1.142 38 N CA -0.110 52.898 53.050 -0.070 0.000 0.965 38 N CB 0.988 39.432 38.487 -0.071 0.000 1.077 38 N HN 0.661 nan 8.380 nan 0.000 0.462 39 T N -2.337 112.192 114.554 -0.042 0.000 2.888 39 T HA 0.224 4.574 4.350 0.001 0.000 0.288 39 T C 1.251 175.954 174.700 0.005 0.000 1.063 39 T CA -0.911 61.181 62.100 -0.013 0.000 1.010 39 T CB 1.001 69.873 68.868 0.007 0.000 1.214 39 T HN 0.166 nan 8.240 nan 0.000 0.533 40 V N -0.887 119.041 119.914 0.024 0.000 3.078 40 V HA 0.166 4.287 4.120 0.001 0.000 0.265 40 V C 1.738 177.850 176.094 0.031 0.000 1.122 40 V CA 0.851 63.166 62.300 0.025 0.000 1.141 40 V CB -1.236 30.604 31.823 0.027 0.000 0.735 40 V HN 0.830 nan 8.190 nan 0.000 0.498 41 R N 0.769 121.296 120.500 0.044 0.000 2.432 41 R HA 0.542 4.883 4.340 0.001 0.000 0.260 41 R C 0.912 177.231 176.300 0.032 0.000 0.935 41 R CA 0.505 56.632 56.100 0.045 0.000 1.080 41 R CB 0.786 31.127 30.300 0.069 0.000 1.155 41 R HN 0.725 nan 8.270 nan 0.000 0.531 42 G N 1.494 110.304 108.800 0.017 0.000 2.373 42 G HA2 -0.144 3.817 3.960 0.001 0.000 0.634 42 G HA3 -0.144 3.817 3.960 0.001 0.000 0.634 42 G C -3.048 171.840 174.900 -0.020 0.000 1.267 42 G CA -1.286 43.815 45.100 0.001 0.000 1.008 42 G HN -0.128 nan 8.290 nan 0.000 0.497 43 P HA 0.581 nan 4.420 nan 0.000 0.279 43 P C -0.008 177.251 177.300 -0.068 0.000 1.239 43 P CA -0.203 62.866 63.100 -0.051 0.000 0.789 43 P CB 0.851 32.526 31.700 -0.042 0.000 0.933 44 I N -1.531 118.973 120.570 -0.110 0.000 2.785 44 I HA 0.644 4.814 4.170 0.001 0.000 0.302 44 I C 0.108 176.159 176.117 -0.110 0.000 1.069 44 I CA -1.038 60.174 61.300 -0.146 0.000 1.045 44 I CB 2.297 40.099 38.000 -0.330 0.000 1.236 44 I HN 0.241 nan 8.210 nan 0.000 0.429 45 T N 0.998 115.501 114.554 -0.085 0.000 2.828 45 T HA 0.307 4.658 4.350 0.001 0.000 0.290 45 T C 1.344 176.004 174.700 -0.066 0.000 1.019 45 T CA -0.694 61.370 62.100 -0.059 0.000 1.031 45 T CB 1.003 69.850 68.868 -0.035 0.000 1.001 45 T HN 0.516 nan 8.240 nan 0.000 0.531 46 I N 1.550 122.091 120.570 -0.048 0.000 2.264 46 I HA -0.170 4.000 4.170 0.001 0.000 0.248 46 I C 2.844 178.946 176.117 -0.025 0.000 1.111 46 I CA 1.839 63.114 61.300 -0.040 0.000 1.382 46 I CB -2.146 35.836 38.000 -0.030 0.000 1.060 46 I HN 0.905 nan 8.210 nan 0.000 0.418 47 S N 0.484 116.174 115.700 -0.016 0.000 2.423 47 S HA -0.130 4.340 4.470 0.001 0.000 0.231 47 S C 1.632 176.242 174.600 0.016 0.000 1.014 47 S CA 0.713 58.915 58.200 0.003 0.000 0.965 47 S CB -0.550 62.654 63.200 0.007 0.000 0.785 47 S HN 0.541 nan 8.310 nan 0.000 0.495 48 E N 1.373 121.572 120.200 -0.002 0.000 2.418 48 E HA 0.118 4.468 4.350 0.001 0.000 0.197 48 E C 2.167 178.790 176.600 0.038 0.000 1.026 48 E CA 0.537 56.952 56.400 0.026 0.000 0.862 48 E CB -0.270 29.408 29.700 -0.036 0.000 0.799 48 E HN 0.734 nan 8.360 nan 0.000 0.518 49 A N 1.498 124.315 122.820 -0.005 0.000 1.898 49 A HA 0.043 4.363 4.320 0.001 0.000 0.216 49 A C 1.616 179.278 177.584 0.130 0.000 1.181 49 A CA 1.298 53.357 52.037 0.038 0.000 0.620 49 A CB -0.961 18.041 19.000 0.004 0.000 0.819 49 A HN 0.346 nan 8.150 nan 0.000 0.442 50 G N -1.179 107.684 108.800 0.105 0.000 2.578 50 G HA2 -0.259 3.702 3.960 0.001 0.000 0.284 50 G HA3 -0.259 3.702 3.960 0.001 0.000 0.284 50 G C 0.048 175.049 174.900 0.168 0.000 1.283 50 G CA 0.145 45.327 45.100 0.135 0.000 0.944 50 G HN 1.174 nan 8.290 nan 0.000 0.558 51 F N 2.774 122.751 119.950 0.045 0.000 2.557 51 F HA 0.493 5.021 4.527 0.001 0.000 0.384 51 F C 0.878 176.709 175.800 0.051 0.000 1.057 51 F CA 0.681 58.705 58.000 0.040 0.000 1.169 51 F CB 0.144 39.161 39.000 0.029 0.000 1.070 51 F HN 0.464 nan 8.300 nan 0.000 0.554 52 T N 7.734 122.350 114.554 0.103 0.000 2.841 52 T HA 0.485 4.836 4.350 0.001 0.000 0.283 52 T C -0.392 174.373 174.700 0.109 0.000 1.000 52 T CA -0.653 61.536 62.100 0.149 0.000 0.977 52 T CB 1.293 70.206 68.868 0.075 0.000 0.979 52 T HN 0.388 nan 8.240 nan 0.000 0.446 53 L N 3.320 124.650 121.223 0.178 0.000 2.257 53 L HA 0.319 4.660 4.340 0.001 0.000 0.290 53 L C 1.687 178.621 176.870 0.107 0.000 1.044 53 L CA -0.568 54.364 54.840 0.154 0.000 0.810 53 L CB 1.049 43.221 42.059 0.188 0.000 1.193 53 L HN 0.874 nan 8.230 nan 0.000 0.425 54 T N -2.060 112.547 114.554 0.088 0.000 3.129 54 T HA -0.022 4.329 4.350 0.001 0.000 0.251 54 T C 0.436 175.197 174.700 0.102 0.000 1.117 54 T CA 0.337 62.491 62.100 0.091 0.000 1.034 54 T CB -0.310 68.604 68.868 0.076 0.000 0.968 54 T HN 0.607 nan 8.240 nan 0.000 0.526 55 H N 0.526 119.593 119.070 -0.005 0.000 3.162 55 H HA 0.465 5.021 4.556 0.001 0.000 0.309 55 H C -1.017 174.268 175.328 -0.073 0.000 1.156 55 H CA -0.525 55.491 56.048 -0.054 0.000 1.586 55 H CB 0.601 30.345 29.762 -0.030 0.000 1.740 55 H HN 0.038 nan 8.280 nan 0.000 0.525 56 E N 2.364 122.463 120.200 -0.169 0.000 2.442 56 E HA 0.396 4.747 4.350 0.001 0.000 0.271 56 E C -0.942 175.339 176.600 -0.532 0.000 1.002 56 E CA -0.919 55.400 56.400 -0.135 0.000 0.864 56 E CB 2.132 31.837 29.700 0.008 0.000 1.573 56 E HN 0.584 nan 8.360 nan 0.000 0.456 57 H N 0.106 119.132 119.070 -0.073 0.000 3.046 57 H HA 0.283 4.840 4.556 0.001 0.000 0.363 57 H C 0.777 176.043 175.328 -0.103 0.000 1.203 57 H CA -0.508 55.462 56.048 -0.130 0.000 1.169 57 H CB 1.627 31.249 29.762 -0.232 0.000 1.851 57 H HN 0.258 nan 8.280 nan 0.000 0.546 58 I N 0.366 121.005 120.570 0.116 0.000 2.400 58 I HA -0.048 4.122 4.170 0.001 0.000 0.248 58 I C 1.137 177.329 176.117 0.126 0.000 1.109 58 I CA 1.069 62.504 61.300 0.225 0.000 1.425 58 I CB 0.034 38.138 38.000 0.174 0.000 1.094 58 I HN 0.354 nan 8.210 nan 0.000 0.425 59 C N 0.505 119.807 119.300 0.003 0.000 2.701 59 C HA 0.721 5.181 4.460 0.001 0.000 0.336 59 C C 0.244 175.118 174.990 -0.194 0.000 1.123 59 C CA -0.612 58.347 59.018 -0.099 0.000 1.326 59 C CB 0.653 28.285 27.740 -0.181 0.000 1.833 59 C HN 0.507 nan 8.230 nan 0.000 0.473 60 G N 3.813 112.442 108.800 -0.285 0.000 2.404 60 G HA2 0.546 4.506 3.960 0.001 0.000 0.316 60 G HA3 0.546 4.506 3.960 0.001 0.000 0.316 60 G C -0.111 174.708 174.900 -0.134 0.000 1.074 60 G CA 0.320 45.146 45.100 -0.456 0.000 0.989 60 G HN 1.020 nan 8.290 nan 0.000 0.430 61 S N 1.234 116.823 115.700 -0.185 0.000 3.952 61 S HA 0.840 5.311 4.470 0.001 0.000 0.293 61 S C -0.152 174.350 174.600 -0.163 0.000 1.090 61 S CA -0.344 57.792 58.200 -0.107 0.000 1.264 61 S CB 1.147 64.383 63.200 0.060 0.000 1.393 61 S HN 0.566 nan 8.310 nan 0.000 0.757 62 S N 0.437 116.080 115.700 -0.095 0.000 2.564 62 S HA 0.763 5.233 4.470 0.001 0.000 0.274 62 S C -0.796 173.781 174.600 -0.037 0.000 1.124 62 S CA -0.263 57.897 58.200 -0.066 0.000 0.869 62 S CB 1.476 64.642 63.200 -0.056 0.000 1.105 62 S HN 1.044 nan 8.310 nan 0.000 0.472 63 A N 0.752 123.459 122.820 -0.187 0.000 2.567 63 A HA 0.467 4.788 4.320 0.001 0.000 0.240 63 A C 1.564 179.102 177.584 -0.076 0.000 1.053 63 A CA 0.723 52.560 52.037 -0.333 0.000 0.755 63 A CB -1.254 17.255 19.000 -0.819 0.000 0.978 63 A HN 2.102 nan 8.150 nan 0.000 0.507 64 G N 1.503 110.289 108.800 -0.024 0.000 2.196 64 G HA2 -0.388 3.572 3.960 0.001 0.000 0.268 64 G HA3 -0.388 3.572 3.960 0.001 0.000 0.268 64 G C 0.831 175.807 174.900 0.127 0.000 0.975 64 G CA 1.126 46.262 45.100 0.059 0.000 0.648 64 G HN 1.238 nan 8.290 nan 0.000 0.538 65 F N 0.537 120.513 119.950 0.043 0.000 2.102 65 F HA 0.089 4.617 4.527 0.002 0.000 0.298 65 F C 2.468 178.391 175.800 0.205 0.000 1.105 65 F CA 2.279 60.346 58.000 0.113 0.000 1.239 65 F CB -0.266 38.771 39.000 0.062 0.000 0.991 65 F HN 0.227 nan 8.300 nan 0.000 0.474 66 L N 0.845 122.264 121.223 0.326 0.000 2.083 66 L HA -0.165 4.175 4.340 0.001 0.000 0.209 66 L C 2.342 179.297 176.870 0.142 0.000 1.083 66 L CA 1.747 56.753 54.840 0.276 0.000 0.752 66 L CB -0.734 41.393 42.059 0.114 0.000 0.899 66 L HN 0.035 nan 8.230 nan 0.000 0.433 67 R N -0.620 119.934 120.500 0.090 0.000 2.119 67 R HA 0.102 4.443 4.340 0.001 0.000 0.222 67 R C 2.039 178.367 176.300 0.045 0.000 1.088 67 R CA 1.068 57.207 56.100 0.065 0.000 0.984 67 R CB -0.569 29.764 30.300 0.054 0.000 0.884 67 R HN 0.505 nan 8.270 nan 0.000 0.447 68 A N -0.739 122.089 122.820 0.014 0.000 2.021 68 A HA -0.053 4.267 4.320 0.001 0.000 0.216 68 A C 0.585 178.165 177.584 -0.006 0.000 1.163 68 A CA 0.383 52.407 52.037 -0.022 0.000 0.676 68 A CB 0.044 19.014 19.000 -0.050 0.000 0.818 68 A HN 0.413 nan 8.150 nan 0.000 0.453 69 W N 0.850 121.965 121.300 -0.308 0.000 1.177 69 W HA 0.367 5.028 4.660 0.001 0.000 0.309 69 W C -2.602 173.861 176.519 -0.093 0.000 0.863 69 W CA -2.250 54.915 57.345 -0.300 0.000 1.725 69 W CB 0.874 29.949 29.460 -0.641 0.000 1.770 69 W HN 0.126 nan 8.180 nan 0.000 0.479 70 P HA -0.204 nan 4.420 nan 0.000 0.219 70 P C 0.837 178.324 177.300 0.311 0.000 1.146 70 P CA 1.794 65.092 63.100 0.329 0.000 0.808 70 P CB 0.434 32.263 31.700 0.214 0.000 0.779 71 E N -1.168 119.190 120.200 0.262 0.000 2.409 71 E HA -0.110 4.240 4.350 0.001 0.000 0.198 71 E C 1.544 178.128 176.600 -0.026 0.000 1.024 71 E CA 0.416 56.916 56.400 0.168 0.000 0.861 71 E CB -1.153 28.684 29.700 0.228 0.000 0.788 71 E HN 0.286 nan 8.360 nan 0.000 0.521 72 F N -0.319 119.367 119.950 -0.440 0.000 2.269 72 F HA -0.094 4.434 4.527 0.001 0.000 0.301 72 F C 0.788 176.194 175.800 -0.656 0.000 1.082 72 F CA 1.028 58.523 58.000 -0.842 0.000 1.360 72 F CB 0.144 38.356 39.000 -1.313 0.000 1.041 72 F HN -0.042 nan 8.300 nan 0.000 0.512 73 F N -0.022 119.949 119.950 0.035 0.000 2.684 73 F HA 0.398 4.925 4.527 0.001 0.000 0.298 73 F C 1.505 177.296 175.800 -0.016 0.000 1.120 73 F CA 0.370 58.383 58.000 0.022 0.000 1.332 73 F CB 0.280 39.362 39.000 0.136 0.000 0.986 73 F HN 0.152 nan 8.300 nan 0.000 0.524 74 G N 0.747 109.580 108.800 0.055 0.000 4.365 74 G HA2 -0.247 3.714 3.960 0.001 0.000 0.214 74 G HA3 -0.247 3.714 3.960 0.001 0.000 0.214 74 G C 0.227 175.185 174.900 0.098 0.000 1.450 74 G CA 0.092 45.223 45.100 0.053 0.000 0.937 74 G HN 0.890 nan 8.290 nan 0.000 0.625 75 S N -1.315 114.470 115.700 0.142 0.000 2.595 75 S HA 0.661 5.132 4.470 0.001 0.000 0.270 75 S C 0.335 175.018 174.600 0.138 0.000 1.145 75 S CA 0.639 58.919 58.200 0.133 0.000 0.825 75 S CB 1.560 64.811 63.200 0.085 0.000 1.107 75 S HN 0.947 nan 8.310 nan 0.000 0.461 76 R N 0.984 121.551 120.500 0.112 0.000 2.081 76 R HA -0.028 4.313 4.340 0.001 0.000 0.235 76 R C 2.079 178.402 176.300 0.038 0.000 1.131 76 R CA 1.673 57.815 56.100 0.069 0.000 0.960 76 R CB -0.392 29.940 30.300 0.055 0.000 0.856 76 R HN 0.744 nan 8.270 nan 0.000 0.436 77 K N -0.100 120.323 120.400 0.039 0.000 2.057 77 K HA -0.125 4.196 4.320 0.001 0.000 0.207 77 K C 1.904 178.514 176.600 0.017 0.000 1.049 77 K CA 1.397 57.696 56.287 0.020 0.000 0.931 77 K CB -0.128 32.385 32.500 0.021 0.000 0.714 77 K HN 0.254 nan 8.250 nan 0.000 0.440 78 A N 1.309 124.151 122.820 0.037 0.000 1.902 78 A HA -0.165 4.156 4.320 0.001 0.000 0.217 78 A C 2.038 179.641 177.584 0.031 0.000 1.181 78 A CA 1.303 53.362 52.037 0.036 0.000 0.623 78 A CB -0.550 18.485 19.000 0.059 0.000 0.818 78 A HN 0.379 nan 8.150 nan 0.000 0.443 79 L N -0.260 120.989 121.223 0.044 0.000 2.017 79 L HA -0.042 4.299 4.340 0.001 0.000 0.208 79 L C 2.672 179.520 176.870 -0.036 0.000 1.073 79 L CA 2.227 57.078 54.840 0.019 0.000 0.745 79 L CB -0.757 41.277 42.059 -0.040 0.000 0.894 79 L HN 0.331 nan 8.230 nan 0.000 0.432 80 A N -0.723 122.072 122.820 -0.042 0.000 1.908 80 A HA -0.253 4.068 4.320 0.001 0.000 0.218 80 A C 2.181 179.707 177.584 -0.096 0.000 1.181 80 A CA 1.972 53.971 52.037 -0.065 0.000 0.627 80 A CB -0.717 18.259 19.000 -0.040 0.000 0.818 80 A HN 0.625 nan 8.150 nan 0.000 0.445 81 E N -0.611 119.548 120.200 -0.068 0.000 2.077 81 E HA -0.210 4.141 4.350 0.001 0.000 0.193 81 E C 2.124 178.654 176.600 -0.117 0.000 0.989 81 E CA 1.373 57.728 56.400 -0.074 0.000 0.800 81 E CB -0.128 29.549 29.700 -0.038 0.000 0.746 81 E HN 0.672 nan 8.360 nan 0.000 0.452 82 K N 0.761 121.095 120.400 -0.110 0.000 2.057 82 K HA -0.134 4.187 4.320 0.001 0.000 0.207 82 K C 2.146 178.480 176.600 -0.442 0.000 1.049 82 K CA 1.153 57.356 56.287 -0.140 0.000 0.931 82 K CB -0.092 32.404 32.500 -0.006 0.000 0.714 82 K HN 0.074 nan 8.250 nan 0.000 0.440 83 A N 0.718 123.195 122.820 -0.573 0.000 1.902 83 A HA -0.105 4.215 4.320 0.001 0.000 0.217 83 A C 2.233 179.391 177.584 -0.710 0.000 1.181 83 A CA 1.607 52.971 52.037 -1.122 0.000 0.623 83 A CB -0.625 18.080 19.000 -0.491 0.000 0.818 83 A HN 0.184 nan 8.150 nan 0.000 0.443 84 V N -0.002 119.701 119.914 -0.351 0.000 2.427 84 V HA -0.253 3.867 4.120 0.001 0.000 0.248 84 V C 2.641 178.617 176.094 -0.196 0.000 1.051 84 V CA 2.140 64.312 62.300 -0.214 0.000 1.048 84 V CB -0.804 30.941 31.823 -0.129 0.000 0.666 84 V HN 0.516 nan 8.190 nan 0.000 0.456 85 R N 0.074 120.455 120.500 -0.198 0.000 2.083 85 R HA -0.129 4.211 4.340 0.001 0.000 0.237 85 R C 2.485 178.718 176.300 -0.112 0.000 1.137 85 R CA 1.633 57.658 56.100 -0.125 0.000 0.951 85 R CB -0.904 29.343 30.300 -0.087 0.000 0.851 85 R HN 0.587 nan 8.270 nan 0.000 0.434 86 G N 1.023 109.701 108.800 -0.204 0.000 2.418 86 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 86 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 86 G C 1.470 176.405 174.900 0.059 0.000 1.158 86 G CA 0.390 45.493 45.100 0.006 0.000 0.771 86 G HN 0.122 nan 8.290 nan 0.000 0.545 87 L N -0.282 120.910 121.223 -0.051 0.000 2.083 87 L HA -0.026 4.315 4.340 0.001 0.000 0.209 87 L C 3.162 180.029 176.870 -0.007 0.000 1.083 87 L CA 0.870 55.729 54.840 0.032 0.000 0.752 87 L CB -0.293 41.760 42.059 -0.010 0.000 0.899 87 L HN 0.146 nan 8.230 nan 0.000 0.433 88 R N -0.276 120.198 120.500 -0.043 0.000 2.096 88 R HA -0.125 4.216 4.340 0.001 0.000 0.235 88 R C 2.423 178.703 176.300 -0.033 0.000 1.127 88 R CA 1.176 57.250 56.100 -0.042 0.000 0.968 88 R CB -0.226 30.044 30.300 -0.050 0.000 0.861 88 R HN 0.360 nan 8.270 nan 0.000 0.440 89 R N 0.073 120.561 120.500 -0.020 0.000 2.090 89 R HA 0.001 4.342 4.340 0.001 0.000 0.228 89 R C 2.301 178.584 176.300 -0.028 0.000 1.110 89 R CA 1.157 57.245 56.100 -0.020 0.000 0.973 89 R CB -0.224 30.074 30.300 -0.003 0.000 0.869 89 R HN 0.179 nan 8.270 nan 0.000 0.440 90 A N 1.284 124.103 122.820 -0.003 0.000 1.898 90 A HA -0.173 4.148 4.320 0.001 0.000 0.216 90 A C 2.131 179.673 177.584 -0.070 0.000 1.181 90 A CA 1.216 53.240 52.037 -0.022 0.000 0.620 90 A CB -0.426 18.601 19.000 0.044 0.000 0.819 90 A HN 0.215 nan 8.150 nan 0.000 0.442 91 R N -0.255 120.216 120.500 -0.049 0.000 2.081 91 R HA -0.103 4.237 4.340 0.001 0.000 0.235 91 R C 2.250 178.499 176.300 -0.084 0.000 1.131 91 R CA 1.470 57.530 56.100 -0.067 0.000 0.960 91 R CB -0.430 29.838 30.300 -0.053 0.000 0.856 91 R HN 0.414 nan 8.270 nan 0.000 0.436 92 A N 0.681 123.458 122.820 -0.071 0.000 1.940 92 A HA -0.098 4.223 4.320 0.001 0.000 0.219 92 A C 2.193 179.718 177.584 -0.098 0.000 1.176 92 A CA 1.682 53.676 52.037 -0.071 0.000 0.631 92 A CB -0.632 18.335 19.000 -0.056 0.000 0.814 92 A HN 0.531 nan 8.150 nan 0.000 0.446 93 A N -2.157 120.588 122.820 -0.126 0.000 2.235 93 A HA 0.411 4.732 4.320 0.001 0.000 0.208 93 A C 1.722 179.139 177.584 -0.278 0.000 1.172 93 A CA 1.262 53.194 52.037 -0.174 0.000 0.786 93 A CB -0.798 18.098 19.000 -0.173 0.000 0.804 93 A HN 1.850 nan 8.150 nan 0.000 0.479 94 G N -2.087 106.558 108.800 -0.258 0.000 2.201 94 G HA2 -0.177 3.784 3.960 0.001 0.000 0.212 94 G HA3 -0.177 3.784 3.960 0.001 0.000 0.212 94 G C 0.153 174.810 174.900 -0.405 0.000 0.994 94 G CA -0.069 44.834 45.100 -0.329 0.000 0.644 94 G HN 0.679 nan 8.290 nan 0.000 0.508 95 V N 2.410 122.113 119.914 -0.353 0.000 2.521 95 V HA 0.340 4.460 4.120 0.001 0.000 0.286 95 V C 1.554 177.649 176.094 0.002 0.000 1.034 95 V CA 0.140 62.355 62.300 -0.142 0.000 1.045 95 V CB 1.288 33.083 31.823 -0.046 0.000 0.974 95 V HN 0.339 nan 8.190 nan 0.000 0.480 96 R N 2.290 122.861 120.500 0.118 0.000 2.250 96 R HA 0.234 4.575 4.340 0.001 0.000 0.194 96 R C 0.288 176.673 176.300 0.142 0.000 0.927 96 R CA 0.393 56.553 56.100 0.100 0.000 1.052 96 R CB 0.533 30.926 30.300 0.155 0.000 1.055 96 R HN 0.674 nan 8.270 nan 0.000 0.537 97 T N 1.697 116.370 114.554 0.199 0.000 2.916 97 T HA 0.609 4.959 4.350 0.001 0.000 0.305 97 T C -0.374 174.425 174.700 0.164 0.000 1.119 97 T CA -0.654 61.567 62.100 0.203 0.000 1.008 97 T CB 2.428 71.421 68.868 0.208 0.000 1.129 97 T HN 0.162 nan 8.240 nan 0.000 0.480 98 I N -1.345 119.305 120.570 0.133 0.000 2.828 98 I HA 0.890 5.060 4.170 0.001 0.000 0.302 98 I C -1.309 174.846 176.117 0.065 0.000 1.101 98 I CA -1.335 60.029 61.300 0.107 0.000 1.031 98 I CB 2.069 40.134 38.000 0.109 0.000 1.231 98 I HN 0.304 nan 8.210 nan 0.000 0.427 99 V N 3.548 123.480 119.914 0.031 0.000 2.328 99 V HA 0.269 4.390 4.120 0.001 0.000 0.278 99 V C -0.479 175.555 176.094 -0.100 0.000 1.021 99 V CA -0.224 62.064 62.300 -0.019 0.000 0.838 99 V CB 1.036 32.855 31.823 -0.007 0.000 0.999 99 V HN 0.748 nan 8.190 nan 0.000 0.447 100 D N 4.369 124.706 120.400 -0.104 0.000 2.365 100 D HA 0.121 4.761 4.640 0.001 0.000 0.237 100 D C 0.789 176.948 176.300 -0.234 0.000 1.190 100 D CA -0.275 53.620 54.000 -0.175 0.000 0.867 100 D CB 1.898 42.657 40.800 -0.069 0.000 1.050 100 D HN 0.456 nan 8.370 nan 0.000 0.491 101 V N 1.685 121.333 119.914 -0.443 0.000 3.490 101 V HA 0.211 4.332 4.120 0.001 0.000 0.315 101 V C 0.430 176.385 176.094 -0.232 0.000 1.284 101 V CA -0.526 61.539 62.300 -0.390 0.000 1.233 101 V CB -0.862 30.590 31.823 -0.617 0.000 1.101 101 V HN 0.282 nan 8.190 nan 0.000 0.425 102 S N 2.659 118.294 115.700 -0.110 0.000 2.481 102 S HA 0.416 4.887 4.470 0.001 0.000 0.276 102 S C 0.859 175.436 174.600 -0.038 0.000 1.247 102 S CA 0.224 58.408 58.200 -0.027 0.000 1.053 102 S CB 0.757 63.964 63.200 0.012 0.000 0.925 102 S HN 0.889 nan 8.310 nan 0.000 0.491 103 T N 0.661 115.198 114.554 -0.029 0.000 2.852 103 T HA 0.387 4.738 4.350 0.001 0.000 0.281 103 T C 1.011 175.812 174.700 0.168 0.000 0.993 103 T CA -0.775 61.384 62.100 0.097 0.000 0.933 103 T CB 0.093 69.066 68.868 0.175 0.000 1.187 103 T HN 0.372 nan 8.240 nan 0.000 0.559 104 F N 2.131 122.185 119.950 0.172 0.000 2.087 104 F HA -0.198 4.330 4.527 0.001 0.000 0.299 104 F C 2.099 177.988 175.800 0.149 0.000 1.100 104 F CA 2.465 60.587 58.000 0.203 0.000 1.226 104 F CB -0.546 38.653 39.000 0.332 0.000 0.983 104 F HN 0.741 nan 8.300 nan 0.000 0.479 105 D N 0.031 120.541 120.400 0.183 0.000 2.363 105 D HA -0.140 4.500 4.640 0.001 0.000 0.220 105 D C 1.829 178.133 176.300 0.006 0.000 0.994 105 D CA 0.889 54.935 54.000 0.076 0.000 0.890 105 D CB -0.819 40.182 40.800 0.334 0.000 0.906 105 D HN 0.497 nan 8.370 nan 0.000 0.530 106 I N 0.171 120.665 120.570 -0.126 0.000 3.793 106 I HA 0.143 4.313 4.170 0.001 0.000 0.315 106 I C 1.337 177.315 176.117 -0.233 0.000 1.275 106 I CA 0.321 61.395 61.300 -0.377 0.000 1.214 106 I CB -0.084 37.574 38.000 -0.570 0.000 1.018 106 I HN 0.140 nan 8.210 nan 0.000 0.439 107 G N 2.431 111.128 108.800 -0.172 0.000 2.176 107 G HA2 -0.328 3.633 3.960 0.001 0.000 0.252 107 G HA3 -0.328 3.633 3.960 0.001 0.000 0.252 107 G C 0.521 175.377 174.900 -0.073 0.000 1.024 107 G CA -0.024 45.003 45.100 -0.122 0.000 0.755 107 G HN 0.498 nan 8.290 nan 0.000 0.507 108 R N 0.552 121.019 120.500 -0.055 0.000 2.494 108 R HA 0.169 4.510 4.340 0.001 0.000 0.291 108 R C -0.938 175.372 176.300 0.015 0.000 0.953 108 R CA 0.705 56.799 56.100 -0.010 0.000 1.098 108 R CB 0.261 30.581 30.300 0.033 0.000 0.911 108 R HN 0.151 nan 8.270 nan 0.000 0.407 109 D N 4.962 125.369 120.400 0.011 0.000 2.438 109 D HA 0.074 4.715 4.640 0.001 0.000 0.257 109 D C 0.872 177.188 176.300 0.027 0.000 1.148 109 D CA -0.448 53.566 54.000 0.024 0.000 0.902 109 D CB 1.510 42.314 40.800 0.008 0.000 1.062 109 D HN 0.345 nan 8.370 nan 0.000 0.518 110 V N 2.788 122.727 119.914 0.041 0.000 2.469 110 V HA -0.226 3.895 4.120 0.001 0.000 0.251 110 V C 2.301 178.413 176.094 0.030 0.000 1.064 110 V CA 1.827 64.149 62.300 0.036 0.000 1.066 110 V CB -0.250 31.600 31.823 0.045 0.000 0.667 110 V HN 0.478 nan 8.190 nan 0.000 0.461 111 S N -0.266 115.454 115.700 0.032 0.000 2.368 111 S HA -0.173 4.297 4.470 0.001 0.000 0.225 111 S C 1.837 176.447 174.600 0.017 0.000 1.030 111 S CA 1.680 59.896 58.200 0.026 0.000 0.999 111 S CB -0.351 62.866 63.200 0.029 0.000 0.844 111 S HN 0.484 nan 8.310 nan 0.000 0.459 112 L N 1.439 122.670 121.223 0.012 0.000 2.046 112 L HA -0.026 4.315 4.340 0.001 0.000 0.208 112 L C 1.848 178.721 176.870 0.006 0.000 1.077 112 L CA 1.534 56.375 54.840 0.001 0.000 0.747 112 L CB -0.694 41.358 42.059 -0.013 0.000 0.896 112 L HN 0.156 nan 8.230 nan 0.000 0.432 113 L N 0.037 121.270 121.223 0.015 0.000 2.012 113 L HA -0.169 4.172 4.340 0.001 0.000 0.210 113 L C 2.718 179.601 176.870 0.022 0.000 1.073 113 L CA 2.113 56.968 54.840 0.024 0.000 0.748 113 L CB -1.608 40.466 42.059 0.025 0.000 0.891 113 L HN 0.364 nan 8.230 nan 0.000 0.431 114 A N -1.077 121.755 122.820 0.020 0.000 1.902 114 A HA -0.255 4.065 4.320 0.001 0.000 0.217 114 A C 2.358 179.950 177.584 0.012 0.000 1.181 114 A CA 1.771 53.821 52.037 0.020 0.000 0.623 114 A CB -0.592 18.420 19.000 0.021 0.000 0.818 114 A HN 0.509 nan 8.150 nan 0.000 0.443 115 E N 0.154 120.359 120.200 0.007 0.000 2.051 115 E HA -0.168 4.183 4.350 0.001 0.000 0.192 115 E C 2.024 178.618 176.600 -0.011 0.000 0.991 115 E CA 2.101 58.500 56.400 -0.001 0.000 0.799 115 E CB -0.229 29.469 29.700 -0.003 0.000 0.748 115 E HN 0.548 nan 8.360 nan 0.000 0.449 116 V N -0.960 118.946 119.914 -0.014 0.000 2.548 116 V HA -0.143 3.977 4.120 0.001 0.000 0.249 116 V C 2.351 178.432 176.094 -0.021 0.000 1.055 116 V CA 1.971 64.254 62.300 -0.029 0.000 1.065 116 V CB -0.561 31.236 31.823 -0.043 0.000 0.681 116 V HN 0.228 nan 8.190 nan 0.000 0.462 117 S N 0.610 116.310 115.700 -0.000 0.000 2.368 117 S HA -0.209 4.262 4.470 0.001 0.000 0.225 117 S C 2.248 176.840 174.600 -0.014 0.000 1.030 117 S CA 1.895 60.096 58.200 0.003 0.000 0.999 117 S CB -0.396 62.821 63.200 0.027 0.000 0.844 117 S HN 0.700 nan 8.310 nan 0.000 0.459 118 R N 0.536 121.032 120.500 -0.008 0.000 2.075 118 R HA 0.056 4.397 4.340 0.001 0.000 0.232 118 R C 2.695 178.981 176.300 -0.023 0.000 1.126 118 R CA 1.295 57.388 56.100 -0.012 0.000 0.963 118 R CB -0.603 29.695 30.300 -0.003 0.000 0.858 118 R HN 0.506 nan 8.270 nan 0.000 0.435 119 A N 0.900 123.705 122.820 -0.026 0.000 1.930 119 A HA -0.034 4.286 4.320 0.001 0.000 0.217 119 A C 2.170 179.728 177.584 -0.042 0.000 1.175 119 A CA 1.656 53.673 52.037 -0.033 0.000 0.627 119 A CB -0.326 18.651 19.000 -0.037 0.000 0.815 119 A HN 0.392 nan 8.150 nan 0.000 0.443 120 A N -1.772 121.019 122.820 -0.048 0.000 2.147 120 A HA 0.328 4.649 4.320 0.001 0.000 0.211 120 A C 0.752 178.300 177.584 -0.060 0.000 1.160 120 A CA 1.077 53.081 52.037 -0.055 0.000 0.781 120 A CB -0.097 18.868 19.000 -0.058 0.000 0.842 120 A HN 0.546 nan 8.150 nan 0.000 0.475 121 D N -1.149 119.212 120.400 -0.065 0.000 2.718 121 D HA -0.120 4.521 4.640 0.001 0.000 0.242 121 D C -0.867 175.342 176.300 -0.150 0.000 1.123 121 D CA 0.841 54.783 54.000 -0.098 0.000 0.690 121 D CB -1.592 39.157 40.800 -0.086 0.000 1.059 121 D HN 0.221 nan 8.370 nan 0.000 0.429 122 V N 2.633 122.466 119.914 -0.135 0.000 2.638 122 V HA 0.354 4.474 4.120 0.001 0.000 0.306 122 V C 0.331 176.360 176.094 -0.107 0.000 1.052 122 V CA -0.972 61.245 62.300 -0.139 0.000 0.885 122 V CB 1.996 33.801 31.823 -0.030 0.000 0.999 122 V HN 0.245 nan 8.190 nan 0.000 0.424 123 H N 4.602 123.690 119.070 0.030 0.000 2.732 123 H HA 0.497 5.054 4.556 0.001 0.000 0.351 123 H C -0.436 174.910 175.328 0.030 0.000 1.090 123 H CA 0.245 56.308 56.048 0.025 0.000 1.431 123 H CB 1.114 30.892 29.762 0.025 0.000 1.447 123 H HN 0.434 nan 8.280 nan 0.000 0.582 124 I N 2.863 123.524 120.570 0.152 0.000 2.478 124 I HA 0.120 4.291 4.170 0.001 0.000 0.287 124 I C -0.302 175.846 176.117 0.050 0.000 1.042 124 I CA -0.807 60.545 61.300 0.086 0.000 1.067 124 I CB 2.196 40.234 38.000 0.063 0.000 1.233 124 I HN 0.120 nan 8.210 nan 0.000 0.431 125 V N 5.441 125.369 119.914 0.024 0.000 2.407 125 V HA 0.577 4.697 4.120 0.001 0.000 0.278 125 V C 0.616 176.691 176.094 -0.031 0.000 1.037 125 V CA -0.341 61.951 62.300 -0.014 0.000 0.900 125 V CB 1.427 33.233 31.823 -0.029 0.000 0.983 125 V HN 0.848 nan 8.190 nan 0.000 0.459 126 A N 4.430 127.228 122.820 -0.037 0.000 2.264 126 A HA 0.933 5.254 4.320 0.001 0.000 0.304 126 A C 0.151 177.693 177.584 -0.069 0.000 1.100 126 A CA -0.048 51.964 52.037 -0.042 0.000 0.839 126 A CB 1.092 20.079 19.000 -0.023 0.000 1.121 126 A HN 1.233 nan 8.150 nan 0.000 0.496 127 A N -0.154 122.624 122.820 -0.071 0.000 2.384 127 A HA 0.817 5.138 4.320 0.001 0.000 0.312 127 A C 0.081 177.615 177.584 -0.083 0.000 1.113 127 A CA 0.008 51.988 52.037 -0.095 0.000 0.779 127 A CB 1.398 20.335 19.000 -0.106 0.000 1.307 127 A HN 1.153 nan 8.150 nan 0.000 0.436 128 T N -1.153 113.314 114.554 -0.145 0.000 2.768 128 T HA 0.798 5.149 4.350 0.001 0.000 0.268 128 T C 0.388 174.914 174.700 -0.289 0.000 0.969 128 T CA 0.892 62.884 62.100 -0.181 0.000 1.008 128 T CB 1.041 69.754 68.868 -0.257 0.000 1.371 128 T HN 2.686 nan 8.240 nan 0.000 0.587 129 G N -0.267 108.187 108.800 -0.577 0.000 2.483 129 G HA2 0.108 4.069 3.960 0.001 0.000 0.521 129 G HA3 0.108 4.069 3.960 0.001 0.000 0.521 129 G C -1.842 173.044 174.900 -0.023 0.000 1.278 129 G CA -0.390 44.243 45.100 -0.777 0.000 0.965 129 G HN 0.888 nan 8.290 nan 0.000 0.504 130 L N -1.178 120.145 121.223 0.167 0.000 2.455 130 L HA 0.601 4.942 4.340 0.001 0.000 0.264 130 L C -0.021 177.079 176.870 0.383 0.000 0.968 130 L CA -0.716 54.367 54.840 0.406 0.000 0.827 130 L CB 2.197 44.580 42.059 0.540 0.000 1.317 130 L HN 0.853 nan 8.230 nan 0.000 0.407 131 W N 2.913 124.303 121.300 0.151 0.000 2.048 131 W HA 0.312 4.973 4.660 0.002 0.000 0.572 131 W C 0.917 177.511 176.519 0.125 0.000 1.941 131 W CA -0.160 57.214 57.345 0.048 0.000 2.181 131 W CB 0.309 29.691 29.460 -0.129 0.000 2.444 131 W HN 0.369 nan 8.180 nan 0.000 0.765 132 F N 0.993 120.609 119.950 -0.557 0.000 2.664 132 F HA 0.277 4.805 4.527 0.001 0.000 0.301 132 F C 0.210 175.798 175.800 -0.354 0.000 1.126 132 F CA -0.304 57.366 58.000 -0.550 0.000 1.373 132 F CB -0.650 37.937 39.000 -0.687 0.000 1.042 132 F HN 0.068 nan 8.300 nan 0.000 0.535 133 D N 1.921 122.302 120.400 -0.032 0.000 2.945 133 D HA 0.253 4.893 4.640 0.001 0.000 0.366 133 D C -2.869 173.542 176.300 0.185 0.000 1.352 133 D CA -2.097 51.963 54.000 0.100 0.000 0.810 133 D CB 0.556 41.447 40.800 0.153 0.000 1.170 133 D HN 0.039 nan 8.370 nan 0.000 0.461 134 P HA 0.250 nan 4.420 nan 0.000 0.276 134 P C -2.578 174.781 177.300 0.098 0.000 1.230 134 P CA -1.123 62.108 63.100 0.218 0.000 0.776 134 P CB 0.821 32.658 31.700 0.229 0.000 0.888 135 P HA 0.200 nan 4.420 nan 0.000 0.277 135 P C 1.282 178.573 177.300 -0.014 0.000 1.271 135 P CA -0.470 62.675 63.100 0.075 0.000 0.795 135 P CB 1.059 32.845 31.700 0.143 0.000 1.101 136 L N 0.091 121.295 121.223 -0.032 0.000 2.081 136 L HA -0.220 4.120 4.340 0.001 0.000 0.212 136 L C 2.467 179.287 176.870 -0.084 0.000 1.080 136 L CA 1.896 56.690 54.840 -0.076 0.000 0.754 136 L CB -1.012 41.018 42.059 -0.047 0.000 0.893 136 L HN 0.370 nan 8.230 nan 0.000 0.433 137 S N -1.030 114.643 115.700 -0.045 0.000 2.442 137 S HA -0.103 4.368 4.470 0.001 0.000 0.236 137 S C 1.868 176.404 174.600 -0.107 0.000 1.007 137 S CA 1.064 59.226 58.200 -0.064 0.000 0.965 137 S CB -0.036 63.137 63.200 -0.046 0.000 0.773 137 S HN 0.305 nan 8.310 nan 0.000 0.504 138 M N 0.670 120.208 119.600 -0.103 0.000 2.557 138 M HA 0.185 4.666 4.480 0.001 0.000 0.262 138 M C 1.940 178.141 176.300 -0.165 0.000 1.168 138 M CA 0.834 56.085 55.300 -0.082 0.000 1.194 138 M CB -0.918 31.696 32.600 0.023 0.000 1.311 138 M HN 0.181 nan 8.290 nan 0.000 0.489 139 R N 0.616 120.825 120.500 -0.484 0.000 2.200 139 R HA -0.065 4.276 4.340 0.001 0.000 0.234 139 R C 1.727 177.698 176.300 -0.549 0.000 1.127 139 R CA 0.957 56.404 56.100 -1.087 0.000 0.989 139 R CB -0.468 29.394 30.300 -0.730 0.000 0.869 139 R HN 0.370 nan 8.270 nan 0.000 0.459 140 L N 0.551 121.644 121.223 -0.216 0.000 2.592 140 L HA 0.105 4.446 4.340 0.001 0.000 0.227 140 L C 0.581 177.458 176.870 0.012 0.000 1.127 140 L CA -0.079 54.715 54.840 -0.076 0.000 0.884 140 L CB -0.045 41.976 42.059 -0.063 0.000 1.065 140 L HN 0.003 nan 8.230 nan 0.000 0.457 141 R N 0.841 121.383 120.500 0.070 0.000 2.560 141 R HA 0.260 4.600 4.340 0.001 0.000 0.270 141 R C 0.515 176.894 176.300 0.132 0.000 1.074 141 R CA -0.061 56.092 56.100 0.087 0.000 1.140 141 R CB 1.094 31.426 30.300 0.054 0.000 1.073 141 R HN 0.076 nan 8.270 nan 0.000 0.527 142 S N -0.560 115.174 115.700 0.056 0.000 2.669 142 S HA 0.061 4.532 4.470 0.001 0.000 0.270 142 S C 1.257 175.859 174.600 0.004 0.000 1.225 142 S CA -0.724 57.500 58.200 0.040 0.000 0.991 142 S CB 1.254 64.465 63.200 0.019 0.000 0.987 142 S HN 0.409 nan 8.310 nan 0.000 0.552 143 V N 1.114 121.022 119.914 -0.010 0.000 2.407 143 V HA -0.150 3.971 4.120 0.001 0.000 0.248 143 V C 2.304 178.368 176.094 -0.050 0.000 1.055 143 V CA 2.521 64.796 62.300 -0.042 0.000 1.049 143 V CB -1.172 30.639 31.823 -0.021 0.000 0.662 143 V HN 0.954 nan 8.190 nan 0.000 0.455 144 E N 0.149 120.334 120.200 -0.026 0.000 2.051 144 E HA -0.208 4.142 4.350 0.001 0.000 0.192 144 E C 2.162 178.740 176.600 -0.037 0.000 0.991 144 E CA 1.872 58.259 56.400 -0.022 0.000 0.799 144 E CB -0.226 29.471 29.700 -0.006 0.000 0.748 144 E HN 0.741 nan 8.360 nan 0.000 0.449 145 E N 0.364 120.543 120.200 -0.035 0.000 2.031 145 E HA -0.172 4.179 4.350 0.001 0.000 0.193 145 E C 2.172 178.719 176.600 -0.088 0.000 0.994 145 E CA 0.946 57.322 56.400 -0.039 0.000 0.800 145 E CB -0.205 29.479 29.700 -0.027 0.000 0.752 145 E HN 0.205 nan 8.360 nan 0.000 0.447 146 L N 0.880 122.007 121.223 -0.160 0.000 2.079 146 L HA -0.215 4.126 4.340 0.001 0.000 0.210 146 L C 2.583 179.108 176.870 -0.574 0.000 1.081 146 L CA 1.278 55.881 54.840 -0.395 0.000 0.752 146 L CB -0.795 40.979 42.059 -0.475 0.000 0.896 146 L HN 0.219 nan 8.230 nan 0.000 0.433 147 T N -1.234 113.139 114.554 -0.301 0.000 2.720 147 T HA -0.200 4.151 4.350 0.001 0.000 0.268 147 T C 1.936 176.589 174.700 -0.079 0.000 1.037 147 T CA 1.098 63.101 62.100 -0.162 0.000 1.144 147 T CB -0.124 68.718 68.868 -0.043 0.000 0.864 147 T HN 0.293 nan 8.240 nan 0.000 0.444 148 Q N 0.040 119.816 119.800 -0.040 0.000 2.167 148 Q HA 0.033 4.374 4.340 0.001 0.000 0.202 148 Q C 2.014 178.055 176.000 0.069 0.000 0.970 148 Q CA 1.017 56.837 55.803 0.029 0.000 0.855 148 Q CB -0.579 28.186 28.738 0.045 0.000 0.911 148 Q HN 0.642 nan 8.270 nan 0.000 0.438 149 F N 0.345 120.225 119.950 -0.116 0.000 2.102 149 F HA -0.235 4.293 4.527 0.001 0.000 0.298 149 F C 1.682 177.548 175.800 0.110 0.000 1.105 149 F CA 1.008 58.977 58.000 -0.052 0.000 1.239 149 F CB -0.065 38.849 39.000 -0.144 0.000 0.991 149 F HN -0.069 nan 8.300 nan 0.000 0.474 150 F N 0.905 120.766 119.950 -0.149 0.000 2.171 150 F HA -0.164 4.363 4.527 0.001 0.000 0.300 150 F C 2.199 177.850 175.800 -0.248 0.000 1.090 150 F CA 0.928 58.765 58.000 -0.273 0.000 1.293 150 F CB -1.553 37.401 39.000 -0.077 0.000 1.013 150 F HN 0.028 nan 8.300 nan 0.000 0.486 151 L N -0.427 120.811 121.223 0.025 0.000 2.083 151 L HA -0.189 4.152 4.340 0.001 0.000 0.209 151 L C 2.715 179.494 176.870 -0.151 0.000 1.083 151 L CA 1.221 56.020 54.840 -0.068 0.000 0.752 151 L CB -0.600 41.434 42.059 -0.042 0.000 0.899 151 L HN 0.059 nan 8.230 nan 0.000 0.433 152 R N 0.727 121.193 120.500 -0.057 0.000 2.083 152 R HA -0.211 4.130 4.340 0.001 0.000 0.237 152 R C 2.024 178.281 176.300 -0.073 0.000 1.137 152 R CA 1.945 58.075 56.100 0.049 0.000 0.951 152 R CB -0.191 30.164 30.300 0.091 0.000 0.851 152 R HN 0.446 nan 8.270 nan 0.000 0.434 153 E N -0.049 120.025 120.200 -0.210 0.000 2.150 153 E HA -0.165 4.186 4.350 0.001 0.000 0.193 153 E C 2.065 178.574 176.600 -0.151 0.000 0.985 153 E CA 1.265 57.550 56.400 -0.192 0.000 0.814 153 E CB -0.025 29.491 29.700 -0.306 0.000 0.752 153 E HN 0.486 nan 8.360 nan 0.000 0.466 154 I N 0.705 121.168 120.570 -0.178 0.000 2.339 154 I HA -0.206 3.964 4.170 0.001 0.000 0.245 154 I C 2.400 178.387 176.117 -0.215 0.000 1.096 154 I CA 0.927 62.122 61.300 -0.175 0.000 1.408 154 I CB -0.029 37.871 38.000 -0.166 0.000 1.092 154 I HN 0.003 nan 8.210 nan 0.000 0.423 155 Q N -0.454 119.132 119.800 -0.357 0.000 2.123 155 Q HA -0.066 4.275 4.340 0.001 0.000 0.196 155 Q C 1.809 177.516 176.000 -0.487 0.000 0.958 155 Q CA 1.442 56.917 55.803 -0.545 0.000 0.841 155 Q CB 0.085 28.245 28.738 -0.965 0.000 0.915 155 Q HN 0.545 nan 8.270 nan 0.000 0.455 156 Y N -0.737 119.546 120.300 -0.028 0.000 2.382 156 Y HA 0.373 4.923 4.550 0.001 0.000 0.292 156 Y C 1.067 176.957 175.900 -0.016 0.000 1.151 156 Y CA 0.015 58.105 58.100 -0.017 0.000 1.198 156 Y CB 0.901 39.355 38.460 -0.010 0.000 1.195 156 Y HN 0.099 nan 8.280 nan 0.000 0.530 157 G N 0.148 109.015 108.800 0.112 0.000 2.337 157 G HA2 0.179 4.139 3.960 0.001 0.000 0.310 157 G HA3 0.179 4.139 3.960 0.001 0.000 0.310 157 G C -1.665 173.268 174.900 0.054 0.000 1.534 157 G CA -1.157 43.979 45.100 0.059 0.000 0.982 157 G HN 0.023 nan 8.290 nan 0.000 0.672 158 I N 1.953 122.547 120.570 0.039 0.000 2.496 158 I HA 0.305 4.475 4.170 0.001 0.000 0.285 158 I C 1.176 177.349 176.117 0.093 0.000 1.080 158 I CA 0.301 61.637 61.300 0.061 0.000 1.404 158 I CB 0.813 38.847 38.000 0.056 0.000 1.403 158 I HN 0.955 nan 8.210 nan 0.000 0.539 159 E N 3.437 123.716 120.200 0.131 0.000 3.333 159 E HA -0.328 4.023 4.350 0.001 0.000 0.342 159 E C 0.056 176.715 176.600 0.098 0.000 1.501 159 E CA 1.759 58.238 56.400 0.133 0.000 1.770 159 E CB -0.463 29.316 29.700 0.131 0.000 1.817 159 E HN 0.940 nan 8.360 nan 0.000 0.485 160 D N 0.119 120.567 120.400 0.080 0.000 2.463 160 D HA 0.036 4.676 4.640 0.001 0.000 0.224 160 D C 1.033 177.365 176.300 0.053 0.000 1.174 160 D CA 0.921 54.958 54.000 0.062 0.000 0.829 160 D CB -0.142 40.690 40.800 0.053 0.000 0.993 160 D HN 0.414 nan 8.370 nan 0.000 0.497 161 T N -4.255 110.333 114.554 0.057 0.000 3.067 161 T HA 0.283 4.634 4.350 0.001 0.000 0.257 161 T C 1.859 176.584 174.700 0.042 0.000 1.105 161 T CA 0.757 62.885 62.100 0.047 0.000 1.104 161 T CB -0.205 68.690 68.868 0.046 0.000 0.925 161 T HN 0.333 nan 8.240 nan 0.000 0.498 162 G N 1.397 110.226 108.800 0.049 0.000 2.184 162 G HA2 -0.228 3.733 3.960 0.001 0.000 0.264 162 G HA3 -0.228 3.733 3.960 0.001 0.000 0.264 162 G C 0.077 174.996 174.900 0.032 0.000 0.975 162 G CA 0.189 45.316 45.100 0.046 0.000 0.642 162 G HN 0.662 nan 8.290 nan 0.000 0.536 163 I N 1.694 122.281 120.570 0.028 0.000 2.379 163 I HA 0.285 4.456 4.170 0.001 0.000 0.290 163 I C 0.992 177.109 176.117 0.001 0.000 1.063 163 I CA -0.315 60.994 61.300 0.015 0.000 1.351 163 I CB 0.572 38.583 38.000 0.020 0.000 1.410 163 I HN 0.066 nan 8.210 nan 0.000 0.505 164 R N 5.195 125.685 120.500 -0.017 0.000 2.368 164 R HA 0.625 4.966 4.340 0.001 0.000 0.302 164 R C -0.125 176.138 176.300 -0.061 0.000 1.002 164 R CA -0.710 55.363 56.100 -0.045 0.000 0.929 164 R CB 1.417 31.683 30.300 -0.057 0.000 1.073 164 R HN 0.694 nan 8.270 nan 0.000 0.464 165 A N 1.407 124.178 122.820 -0.082 0.000 2.462 165 A HA 0.322 4.643 4.320 0.001 0.000 0.243 165 A C 1.042 178.558 177.584 -0.112 0.000 1.076 165 A CA 0.063 52.043 52.037 -0.095 0.000 0.773 165 A CB 0.388 19.317 19.000 -0.119 0.000 1.010 165 A HN 0.946 nan 8.150 nan 0.000 0.493 166 G N 0.647 109.379 108.800 -0.113 0.000 3.324 166 G HA2 0.460 4.421 3.960 0.001 0.000 0.251 166 G HA3 0.460 4.421 3.960 0.001 0.000 0.251 166 G C -0.003 174.794 174.900 -0.172 0.000 1.072 166 G CA 0.294 45.314 45.100 -0.133 0.000 0.787 166 G HN 0.722 nan 8.290 nan 0.000 0.537 167 I N -0.530 119.938 120.570 -0.170 0.000 2.947 167 I HA 0.519 4.689 4.170 0.001 0.000 0.301 167 I C -1.481 174.523 176.117 -0.188 0.000 1.453 167 I CA -1.105 60.077 61.300 -0.197 0.000 0.984 167 I CB 2.388 40.289 38.000 -0.165 0.000 1.333 167 I HN -0.112 nan 8.210 nan 0.000 0.475 171 A N 0.740 123.732 122.820 0.286 0.000 2.605 171 A HA 1.049 5.370 4.320 0.001 0.000 0.294 171 A C -0.438 177.278 177.584 0.221 0.000 1.062 171 A CA -0.011 52.223 52.037 0.328 0.000 0.682 171 A CB 1.678 20.890 19.000 0.354 0.000 1.278 171 A HN 2.679 nan 8.150 nan 0.000 0.410 172 T N -1.647 113.043 114.554 0.227 0.000 2.883 172 T HA 0.791 5.142 4.350 0.001 0.000 0.301 172 T C -0.483 174.287 174.700 0.116 0.000 1.158 172 T CA -0.009 62.154 62.100 0.104 0.000 1.007 172 T CB 1.706 70.603 68.868 0.048 0.000 1.186 172 T HN 1.755 nan 8.240 nan 0.000 0.499 173 T N -1.246 113.289 114.554 -0.032 0.000 3.418 173 T HA 0.692 5.043 4.350 0.001 0.000 0.315 173 T C 0.689 175.349 174.700 -0.067 0.000 1.447 173 T CA 0.002 62.063 62.100 -0.065 0.000 1.641 173 T CB -0.136 68.557 68.868 -0.292 0.000 0.904 173 T HN 2.081 nan 8.240 nan 0.000 0.640 174 G N 1.858 110.639 108.800 -0.032 0.000 2.500 174 G HA2 -0.088 3.872 3.960 0.001 0.000 0.209 174 G HA3 -0.088 3.872 3.960 0.001 0.000 0.209 174 G C -0.606 174.270 174.900 -0.040 0.000 1.283 174 G CA -0.660 44.413 45.100 -0.045 0.000 0.960 174 G HN 0.774 nan 8.290 nan 0.000 0.528 175 K N 0.734 121.109 120.400 -0.041 0.000 2.489 175 K HA 0.477 4.798 4.320 0.001 0.000 0.278 175 K C 0.944 177.525 176.600 -0.032 0.000 1.000 175 K CA 0.362 56.627 56.287 -0.037 0.000 1.012 175 K CB 0.205 32.686 32.500 -0.033 0.000 0.903 175 K HN 1.473 nan 8.250 nan 0.000 0.485 176 A N 3.430 126.231 122.820 -0.031 0.000 2.462 176 A HA 0.117 4.438 4.320 0.001 0.000 0.243 176 A C 0.373 177.954 177.584 -0.004 0.000 1.076 176 A CA 0.035 52.060 52.037 -0.020 0.000 0.773 176 A CB 0.006 18.985 19.000 -0.036 0.000 1.010 176 A HN 0.884 nan 8.150 nan 0.000 0.493 177 T N 0.375 114.940 114.554 0.019 0.000 2.788 177 T HA 0.366 4.717 4.350 0.001 0.000 0.287 177 T C -1.896 172.840 174.700 0.059 0.000 1.007 177 T CA -1.072 61.054 62.100 0.043 0.000 1.005 177 T CB 0.366 69.282 68.868 0.079 0.000 1.012 177 T HN 0.331 nan 8.240 nan 0.000 0.530 178 P HA -0.014 nan 4.420 nan 0.000 0.216 178 P C 1.208 178.578 177.300 0.117 0.000 1.150 178 P CA 0.648 63.794 63.100 0.077 0.000 0.837 178 P CB -0.134 31.613 31.700 0.079 0.000 0.786 179 F N 0.562 120.524 119.950 0.020 0.000 2.146 179 F HA -0.154 4.374 4.527 0.001 0.000 0.298 179 F C 2.164 177.998 175.800 0.056 0.000 1.096 179 F CA 1.577 59.599 58.000 0.036 0.000 1.275 179 F CB -0.776 38.249 39.000 0.040 0.000 1.008 179 F HN -0.120 nan 8.300 nan 0.000 0.480 180 Q N 0.009 119.827 119.800 0.030 0.000 2.170 180 Q HA -0.213 4.127 4.340 0.001 0.000 0.203 180 Q C 2.074 178.015 176.000 -0.097 0.000 0.976 180 Q CA 1.894 57.668 55.803 -0.049 0.000 0.858 180 Q CB -0.242 28.520 28.738 0.040 0.000 0.907 180 Q HN 0.560 nan 8.270 nan 0.000 0.433 181 E N 0.372 120.531 120.200 -0.069 0.000 2.110 181 E HA -0.167 4.183 4.350 0.001 0.000 0.193 181 E C 2.000 178.548 176.600 -0.087 0.000 0.988 181 E CA 0.796 57.153 56.400 -0.072 0.000 0.804 181 E CB -0.045 29.630 29.700 -0.043 0.000 0.745 181 E HN 0.348 nan 8.360 nan 0.000 0.458 182 L N 0.505 121.646 121.223 -0.137 0.000 2.046 182 L HA -0.176 4.165 4.340 0.001 0.000 0.208 182 L C 2.511 179.278 176.870 -0.171 0.000 1.077 182 L CA 0.794 55.541 54.840 -0.155 0.000 0.747 182 L CB -0.578 41.356 42.059 -0.209 0.000 0.896 182 L HN 0.065 nan 8.230 nan 0.000 0.432 183 V N 0.001 119.735 119.914 -0.300 0.000 2.295 183 V HA -0.290 3.830 4.120 0.001 0.000 0.246 183 V C 2.468 178.648 176.094 0.143 0.000 1.049 183 V CA 1.575 63.827 62.300 -0.080 0.000 1.024 183 V CB -0.397 31.362 31.823 -0.107 0.000 0.648 183 V HN 0.252 nan 8.190 nan 0.000 0.447 184 L N -0.395 120.871 121.223 0.072 0.000 2.083 184 L HA -0.162 4.178 4.340 0.001 0.000 0.209 184 L C 2.394 179.408 176.870 0.240 0.000 1.083 184 L CA 1.882 56.819 54.840 0.163 0.000 0.752 184 L CB -0.727 41.261 42.059 -0.118 0.000 0.899 184 L HN 0.258 nan 8.230 nan 0.000 0.433 185 K N -0.982 119.488 120.400 0.117 0.000 2.057 185 K HA -0.101 4.220 4.320 0.001 0.000 0.206 185 K C 2.165 178.854 176.600 0.149 0.000 1.050 185 K CA 1.279 57.639 56.287 0.122 0.000 0.935 185 K CB -0.329 32.201 32.500 0.049 0.000 0.715 185 K HN 0.317 nan 8.250 nan 0.000 0.439 186 A N 1.519 124.423 122.820 0.140 0.000 1.933 186 A HA -0.116 4.205 4.320 0.001 0.000 0.218 186 A C 2.359 180.146 177.584 0.338 0.000 1.175 186 A CA 1.808 53.939 52.037 0.157 0.000 0.628 186 A CB -0.654 18.349 19.000 0.005 0.000 0.814 186 A HN 0.336 nan 8.150 nan 0.000 0.444 187 A N -0.032 123.043 122.820 0.426 0.000 1.877 187 A HA 0.125 4.446 4.320 0.001 0.000 0.216 187 A C 2.518 180.199 177.584 0.161 0.000 1.186 187 A CA 2.204 54.417 52.037 0.293 0.000 0.620 187 A CB -1.055 18.080 19.000 0.226 0.000 0.822 187 A HN 1.070 nan 8.150 nan 0.000 0.443 188 A N -0.218 122.725 122.820 0.205 0.000 1.902 188 A HA -0.165 4.155 4.320 0.001 0.000 0.217 188 A C 2.238 179.869 177.584 0.079 0.000 1.181 188 A CA 1.567 53.677 52.037 0.121 0.000 0.623 188 A CB -0.461 18.678 19.000 0.232 0.000 0.818 188 A HN 0.568 nan 8.150 nan 0.000 0.443 189 R N -0.466 120.095 120.500 0.102 0.000 2.081 189 R HA -0.070 4.271 4.340 0.001 0.000 0.235 189 R C 2.472 178.803 176.300 0.051 0.000 1.131 189 R CA 1.254 57.394 56.100 0.067 0.000 0.960 189 R CB -0.486 29.851 30.300 0.062 0.000 0.856 189 R HN 0.503 nan 8.270 nan 0.000 0.436 190 A N 0.346 123.219 122.820 0.088 0.000 1.902 190 A HA -0.178 4.143 4.320 0.001 0.000 0.217 190 A C 2.196 179.776 177.584 -0.007 0.000 1.181 190 A CA 1.801 53.875 52.037 0.062 0.000 0.623 190 A CB -0.595 18.495 19.000 0.150 0.000 0.818 190 A HN 0.313 nan 8.150 nan 0.000 0.443 191 S N -0.586 115.099 115.700 -0.025 0.000 2.368 191 S HA -0.073 4.398 4.470 0.001 0.000 0.224 191 S C 1.933 176.492 174.600 -0.067 0.000 1.029 191 S CA 1.324 59.477 58.200 -0.079 0.000 0.988 191 S CB -0.457 62.670 63.200 -0.120 0.000 0.838 191 S HN 0.492 nan 8.310 nan 0.000 0.462 192 L N 0.822 122.022 121.223 -0.037 0.000 2.083 192 L HA -0.047 4.294 4.340 0.001 0.000 0.209 192 L C 2.850 179.700 176.870 -0.033 0.000 1.083 192 L CA 1.263 56.084 54.840 -0.031 0.000 0.752 192 L CB -0.544 41.510 42.059 -0.008 0.000 0.899 192 L HN 0.435 nan 8.230 nan 0.000 0.433 193 A N -0.714 122.089 122.820 -0.028 0.000 2.016 193 A HA -0.132 4.189 4.320 0.001 0.000 0.217 193 A C 2.256 179.807 177.584 -0.053 0.000 1.162 193 A CA 1.816 53.834 52.037 -0.033 0.000 0.662 193 A CB -0.488 18.496 19.000 -0.025 0.000 0.812 193 A HN 0.498 nan 8.150 nan 0.000 0.450 194 T N -6.226 108.286 114.554 -0.069 0.000 2.969 194 T HA 0.428 4.779 4.350 0.001 0.000 0.250 194 T C 1.481 176.123 174.700 -0.096 0.000 1.021 194 T CA 1.118 63.164 62.100 -0.089 0.000 1.003 194 T CB 0.430 69.232 68.868 -0.109 0.000 1.040 194 T HN 1.609 nan 8.240 nan 0.000 0.492 195 G N 1.011 109.752 108.800 -0.098 0.000 2.199 195 G HA2 -0.238 3.723 3.960 0.001 0.000 0.254 195 G HA3 -0.238 3.723 3.960 0.001 0.000 0.254 195 G C 0.122 174.930 174.900 -0.154 0.000 0.982 195 G CA 0.007 45.040 45.100 -0.111 0.000 0.632 195 G HN 0.708 nan 8.290 nan 0.000 0.529 196 V N 3.774 123.589 119.914 -0.166 0.000 2.715 196 V HA 0.414 4.534 4.120 0.001 0.000 0.299 196 V C -0.797 175.133 176.094 -0.273 0.000 1.054 196 V CA -0.716 61.453 62.300 -0.219 0.000 1.077 196 V CB 1.354 33.060 31.823 -0.195 0.000 0.972 196 V HN 0.285 nan 8.190 nan 0.000 0.484 197 P HA 0.263 nan 4.420 nan 0.000 0.274 197 P C -1.028 176.067 177.300 -0.341 0.000 1.256 197 P CA -0.197 62.602 63.100 -0.501 0.000 0.795 197 P CB 1.009 31.983 31.700 -1.211 0.000 1.038 198 V N 0.028 119.804 119.914 -0.231 0.000 2.555 198 V HA 0.552 4.673 4.120 0.001 0.000 0.302 198 V C 0.438 176.561 176.094 0.048 0.000 1.038 198 V CA -0.225 61.984 62.300 -0.151 0.000 0.887 198 V CB 1.581 33.208 31.823 -0.327 0.000 0.991 198 V HN 0.673 nan 8.190 nan 0.000 0.434 199 T N 2.584 117.190 114.554 0.087 0.000 2.900 199 T HA 0.755 5.106 4.350 0.001 0.000 0.295 199 T C -0.450 174.339 174.700 0.149 0.000 1.044 199 T CA -0.038 62.164 62.100 0.170 0.000 0.995 199 T CB 1.735 70.722 68.868 0.198 0.000 1.072 199 T HN 1.076 nan 8.240 nan 0.000 0.473 200 T N 0.718 115.362 114.554 0.151 0.000 2.901 200 T HA 0.582 4.933 4.350 0.001 0.000 0.293 200 T C -0.972 173.791 174.700 0.104 0.000 1.084 200 T CA -0.763 61.449 62.100 0.186 0.000 1.008 200 T CB 1.408 70.410 68.868 0.223 0.000 1.170 200 T HN 0.794 nan 8.240 nan 0.000 0.509 201 H N 0.491 119.632 119.070 0.117 0.000 2.467 201 H HA 0.671 5.228 4.556 0.001 0.000 0.326 201 H C -0.131 175.291 175.328 0.156 0.000 1.094 201 H CA -0.193 55.917 56.048 0.103 0.000 1.253 201 H CB 1.273 31.322 29.762 0.479 0.000 1.439 201 H HN 1.036 nan 8.280 nan 0.000 0.479 202 T N 1.696 116.175 114.554 -0.125 0.000 2.901 202 T HA 0.640 4.991 4.350 0.001 0.000 0.293 202 T C -0.443 174.223 174.700 -0.056 0.000 1.084 202 T CA -0.824 61.292 62.100 0.027 0.000 1.008 202 T CB 1.485 70.370 68.868 0.028 0.000 1.170 202 T HN 0.731 nan 8.240 nan 0.000 0.509 203 A N 1.032 123.873 122.820 0.035 0.000 2.910 203 A HA 0.714 5.035 4.320 0.001 0.000 0.316 203 A C 1.652 179.215 177.584 -0.036 0.000 1.493 203 A CA -0.179 51.867 52.037 0.014 0.000 1.150 203 A CB -0.928 18.079 19.000 0.012 0.000 1.159 203 A HN 1.332 nan 8.150 nan 0.000 0.526 204 A N 1.795 124.598 122.820 -0.027 0.000 1.917 204 A HA -0.186 4.135 4.320 0.001 0.000 0.219 204 A C 2.491 179.962 177.584 -0.188 0.000 1.182 204 A CA 2.452 54.464 52.037 -0.041 0.000 0.633 204 A CB -0.834 18.195 19.000 0.049 0.000 0.819 204 A HN 1.560 nan 8.150 nan 0.000 0.448 205 S N -0.770 114.858 115.700 -0.119 0.000 2.469 205 S HA -0.170 4.301 4.470 0.001 0.000 0.238 205 S C 1.518 176.006 174.600 -0.186 0.000 0.998 205 S CA 1.354 59.470 58.200 -0.140 0.000 0.957 205 S CB -0.397 62.761 63.200 -0.070 0.000 0.764 205 S HN 0.713 nan 8.310 nan 0.000 0.514 206 Q N 0.258 119.951 119.800 -0.179 0.000 2.280 206 Q HA 0.322 4.663 4.340 0.001 0.000 0.201 206 Q C -0.218 175.640 176.000 -0.238 0.000 0.890 206 Q CA -0.291 55.413 55.803 -0.165 0.000 0.947 206 Q CB 0.130 28.808 28.738 -0.099 0.000 1.081 206 Q HN 0.508 nan 8.270 nan 0.000 0.502 207 R N 0.502 120.733 120.500 -0.448 0.000 3.651 207 R HA -0.185 4.155 4.340 0.001 0.000 0.292 207 R C -0.270 175.931 176.300 -0.165 0.000 1.161 207 R CA 0.512 56.225 56.100 -0.646 0.000 0.787 207 R CB -1.552 28.444 30.300 -0.506 0.000 1.249 207 R HN 0.298 nan 8.270 nan 0.000 0.476 208 D N -0.240 120.112 120.400 -0.081 0.000 2.228 208 D HA -0.113 4.528 4.640 0.001 0.000 0.203 208 D C 2.012 178.335 176.300 0.039 0.000 0.988 208 D CA 1.695 55.691 54.000 -0.007 0.000 0.864 208 D CB -0.307 40.502 40.800 0.015 0.000 0.928 208 D HN 0.615 nan 8.370 nan 0.000 0.469 209 G N 0.600 109.496 108.800 0.159 0.000 2.462 209 G HA2 -0.286 3.674 3.960 0.001 0.000 0.220 209 G HA3 -0.286 3.674 3.960 0.001 0.000 0.220 209 G C 1.498 176.372 174.900 -0.043 0.000 1.121 209 G CA 0.601 45.735 45.100 0.057 0.000 0.758 209 G HN 0.314 nan 8.290 nan 0.000 0.559 210 E N -0.372 119.870 120.200 0.070 0.000 2.047 210 E HA -0.158 4.193 4.350 0.001 0.000 0.191 210 E C 2.433 179.000 176.600 -0.056 0.000 0.987 210 E CA 1.049 57.448 56.400 -0.001 0.000 0.799 210 E CB -0.174 29.566 29.700 0.067 0.000 0.752 210 E HN 0.579 nan 8.360 nan 0.000 0.449 211 Q N 0.820 120.586 119.800 -0.056 0.000 2.124 211 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 211 Q C 2.126 178.024 176.000 -0.171 0.000 0.977 211 Q CA 1.341 57.091 55.803 -0.088 0.000 0.850 211 Q CB 0.118 28.810 28.738 -0.077 0.000 0.901 211 Q HN 0.307 nan 8.270 nan 0.000 0.429 212 Q N -0.136 119.539 119.800 -0.209 0.000 2.061 212 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 212 Q C 2.143 177.839 176.000 -0.507 0.000 0.984 212 Q CA 1.555 57.101 55.803 -0.428 0.000 0.846 212 Q CB -0.282 28.303 28.738 -0.254 0.000 0.902 212 Q HN 0.492 nan 8.270 nan 0.000 0.421 213 A N 1.172 123.860 122.820 -0.220 0.000 1.908 213 A HA -0.176 4.145 4.320 0.001 0.000 0.218 213 A C 2.321 179.943 177.584 0.063 0.000 1.181 213 A CA 1.733 53.746 52.037 -0.040 0.000 0.627 213 A CB -0.863 17.945 19.000 -0.320 0.000 0.818 213 A HN 0.423 nan 8.150 nan 0.000 0.445 214 A N -0.124 122.675 122.820 -0.036 0.000 1.902 214 A HA -0.092 4.229 4.320 0.001 0.000 0.217 214 A C 2.126 179.703 177.584 -0.012 0.000 1.181 214 A CA 1.581 53.618 52.037 -0.001 0.000 0.623 214 A CB -0.605 18.381 19.000 -0.024 0.000 0.818 214 A HN 0.506 nan 8.150 nan 0.000 0.443 215 I N -1.622 118.876 120.570 -0.121 0.000 2.179 215 I HA -0.247 3.924 4.170 0.001 0.000 0.242 215 I C 2.331 178.443 176.117 -0.008 0.000 1.088 215 I CA 1.390 62.613 61.300 -0.128 0.000 1.357 215 I CB -0.435 37.408 38.000 -0.262 0.000 1.051 215 I HN 0.370 nan 8.210 nan 0.000 0.409 216 F N 1.007 121.000 119.950 0.073 0.000 2.134 216 F HA -0.223 4.305 4.527 0.001 0.000 0.299 216 F C 2.569 178.422 175.800 0.088 0.000 1.097 216 F CA 1.100 59.156 58.000 0.093 0.000 1.264 216 F CB -0.358 38.731 39.000 0.149 0.000 1.001 216 F HN 0.061 nan 8.300 nan 0.000 0.479 217 E N 0.078 120.452 120.200 0.290 0.000 2.153 217 E HA -0.187 4.164 4.350 0.001 0.000 0.194 217 E C 2.206 178.878 176.600 0.119 0.000 0.988 217 E CA 1.397 57.908 56.400 0.186 0.000 0.811 217 E CB -0.209 29.594 29.700 0.171 0.000 0.746 217 E HN 0.355 nan 8.360 nan 0.000 0.466 218 S N 0.718 116.478 115.700 0.099 0.000 2.474 218 S HA -0.101 4.370 4.470 0.001 0.000 0.235 218 S C 1.537 176.178 174.600 0.070 0.000 0.997 218 S CA 0.747 58.986 58.200 0.066 0.000 0.949 218 S CB 0.070 63.296 63.200 0.042 0.000 0.766 218 S HN 0.117 nan 8.310 nan 0.000 0.517 219 E N 0.610 120.869 120.200 0.099 0.000 2.474 219 E HA 0.234 4.585 4.350 0.001 0.000 0.195 219 E C 1.263 177.909 176.600 0.078 0.000 1.039 219 E CA 0.495 56.950 56.400 0.092 0.000 0.881 219 E CB 0.229 30.005 29.700 0.126 0.000 0.970 219 E HN 0.695 nan 8.360 nan 0.000 0.486 220 G N 1.913 110.760 108.800 0.078 0.000 2.136 220 G HA2 -0.280 3.681 3.960 0.001 0.000 0.242 220 G HA3 -0.280 3.681 3.960 0.001 0.000 0.242 220 G C 0.044 174.971 174.900 0.045 0.000 0.989 220 G CA 0.420 45.553 45.100 0.054 0.000 0.682 220 G HN 0.243 nan 8.290 nan 0.000 0.522 221 L N 1.524 122.789 121.223 0.070 0.000 2.371 221 L HA 0.731 5.072 4.340 0.001 0.000 0.272 221 L C 0.910 177.779 176.870 -0.001 0.000 1.124 221 L CA 0.238 55.093 54.840 0.025 0.000 0.816 221 L CB 1.489 43.562 42.059 0.023 0.000 1.129 221 L HN 0.299 nan 8.230 nan 0.000 0.448 222 S N 5.149 120.819 115.700 -0.050 0.000 2.548 222 S HA 0.336 4.807 4.470 0.001 0.000 0.277 222 S C -1.653 172.842 174.600 -0.175 0.000 1.315 222 S CA -1.031 57.114 58.200 -0.092 0.000 1.050 222 S CB 0.861 64.009 63.200 -0.086 0.000 0.918 222 S HN 0.619 nan 8.310 nan 0.000 0.497 223 P HA -0.099 nan 4.420 nan 0.000 0.219 223 P C 1.389 178.422 177.300 -0.445 0.000 1.146 223 P CA 1.130 63.759 63.100 -0.785 0.000 0.808 223 P CB -0.107 30.801 31.700 -1.320 0.000 0.779 224 S N -1.592 113.965 115.700 -0.238 0.000 2.547 224 S HA -0.031 4.439 4.470 0.001 0.000 0.235 224 S C 1.652 176.259 174.600 0.012 0.000 0.980 224 S CA 0.531 58.675 58.200 -0.095 0.000 0.941 224 S CB -0.626 62.534 63.200 -0.066 0.000 0.763 224 S HN 0.018 nan 8.310 nan 0.000 0.532 225 R N 0.737 121.214 120.500 -0.037 0.000 2.334 225 R HA 0.386 4.726 4.340 0.001 0.000 0.216 225 R C -0.523 175.817 176.300 0.067 0.000 0.905 225 R CA 0.072 56.153 56.100 -0.032 0.000 1.064 225 R CB 0.227 30.451 30.300 -0.127 0.000 1.046 225 R HN 0.351 nan 8.270 nan 0.000 0.508 226 V N 0.368 120.371 119.914 0.150 0.000 2.588 226 V HA 0.248 4.368 4.120 0.001 0.000 0.304 226 V C -0.441 175.806 176.094 0.254 0.000 1.042 226 V CA -1.212 61.207 62.300 0.198 0.000 0.877 226 V CB 2.511 34.426 31.823 0.154 0.000 0.996 226 V HN 0.100 nan 8.190 nan 0.000 0.425 227 C N 6.930 126.350 119.300 0.199 0.000 2.281 227 C HA 0.593 5.054 4.460 0.001 0.000 0.323 227 C C -0.195 174.818 174.990 0.038 0.000 1.270 227 C CA -0.617 58.382 59.018 -0.033 0.000 1.559 227 C CB -0.437 27.140 27.740 -0.272 0.000 2.239 227 C HN 0.700 nan 8.230 nan 0.000 0.488 228 I N 6.775 127.344 120.570 -0.003 0.000 2.281 228 I HA 0.289 4.460 4.170 0.001 0.000 0.293 228 I C 1.215 177.282 176.117 -0.083 0.000 1.085 228 I CA 0.484 61.772 61.300 -0.021 0.000 1.257 228 I CB 0.032 37.981 38.000 -0.085 0.000 1.430 228 I HN 0.898 nan 8.210 nan 0.000 0.489 229 G N 4.524 113.251 108.800 -0.121 0.000 2.580 229 G HA2 0.271 4.232 3.960 0.001 0.000 0.278 229 G HA3 0.271 4.232 3.960 0.001 0.000 0.278 229 G C 0.304 174.998 174.900 -0.343 0.000 1.212 229 G CA -0.147 44.781 45.100 -0.286 0.000 0.939 229 G HN 0.769 nan 8.290 nan 0.000 0.513 230 H N -1.068 117.767 119.070 -0.393 0.000 2.861 230 H HA -0.159 4.397 4.556 0.001 0.000 0.289 230 H C 1.976 177.158 175.328 -0.243 0.000 1.176 230 H CA 0.473 56.198 56.048 -0.538 0.000 1.146 230 H CB -1.789 27.623 29.762 -0.584 0.000 1.330 230 H HN 0.346 nan 8.280 nan 0.000 0.379 231 S N 0.130 115.796 115.700 -0.058 0.000 2.474 231 S HA -0.098 4.373 4.470 0.001 0.000 0.235 231 S C 1.676 176.299 174.600 0.038 0.000 0.997 231 S CA 1.012 59.221 58.200 0.015 0.000 0.949 231 S CB 0.057 63.242 63.200 -0.025 0.000 0.766 231 S HN 0.703 nan 8.310 nan 0.000 0.517 232 D N 0.686 121.096 120.400 0.016 0.000 2.349 232 D HA -0.041 4.600 4.640 0.001 0.000 0.224 232 D C 0.241 176.582 176.300 0.069 0.000 1.029 232 D CA 0.299 54.330 54.000 0.052 0.000 0.879 232 D CB -0.216 40.625 40.800 0.067 0.000 0.906 232 D HN 0.144 nan 8.370 nan 0.000 0.528 233 D N 0.218 120.655 120.400 0.062 0.000 2.363 233 D HA -0.017 4.623 4.640 0.001 0.000 0.220 233 D C 0.494 176.824 176.300 0.051 0.000 0.994 233 D CA 0.667 54.709 54.000 0.070 0.000 0.890 233 D CB 0.351 41.192 40.800 0.067 0.000 0.906 233 D HN 0.186 nan 8.370 nan 0.000 0.530 234 T N -0.812 113.778 114.554 0.059 0.000 2.912 234 T HA 0.195 4.546 4.350 0.001 0.000 0.288 234 T C -0.178 174.559 174.700 0.061 0.000 1.030 234 T CA -0.772 61.356 62.100 0.048 0.000 1.020 234 T CB 1.493 70.389 68.868 0.048 0.000 1.056 234 T HN -0.288 nan 8.240 nan 0.000 0.480 235 D N 1.561 121.989 120.400 0.046 0.000 2.363 235 D HA 0.108 4.748 4.640 0.001 0.000 0.214 235 D C -0.181 176.153 176.300 0.057 0.000 1.093 235 D CA -0.007 54.021 54.000 0.048 0.000 0.837 235 D CB 0.361 41.181 40.800 0.033 0.000 0.948 235 D HN 0.509 nan 8.370 nan 0.000 0.507 236 D N 1.566 122.010 120.400 0.074 0.000 2.508 236 D HA -0.020 4.621 4.640 0.001 0.000 0.224 236 D C 1.303 177.685 176.300 0.137 0.000 1.171 236 D CA -0.314 53.743 54.000 0.095 0.000 1.006 236 D CB 0.403 41.248 40.800 0.075 0.000 1.073 236 D HN -0.049 nan 8.370 nan 0.000 0.513 237 L N 2.748 124.023 121.223 0.088 0.000 2.131 237 L HA -0.139 4.201 4.340 0.001 0.000 0.210 237 L C 2.001 178.907 176.870 0.059 0.000 1.092 237 L CA 1.479 56.359 54.840 0.067 0.000 0.759 237 L CB -0.324 41.769 42.059 0.057 0.000 0.903 237 L HN 0.212 nan 8.230 nan 0.000 0.435 238 S N -1.389 114.356 115.700 0.075 0.000 2.368 238 S HA -0.263 4.207 4.470 0.001 0.000 0.225 238 S C 1.839 176.485 174.600 0.076 0.000 1.030 238 S CA 1.575 59.815 58.200 0.067 0.000 0.999 238 S CB -0.720 62.521 63.200 0.069 0.000 0.844 238 S HN 0.702 nan 8.310 nan 0.000 0.459 239 Y N 2.268 122.556 120.300 -0.020 0.000 2.181 239 Y HA -0.097 4.454 4.550 0.001 0.000 0.288 239 Y C 1.872 177.739 175.900 -0.055 0.000 1.146 239 Y CA 1.294 59.373 58.100 -0.036 0.000 1.164 239 Y CB -0.336 38.103 38.460 -0.034 0.000 0.982 239 Y HN 0.114 nan 8.280 nan 0.000 0.515 240 L N 0.116 121.175 121.223 -0.274 0.000 2.027 240 L HA -0.186 4.155 4.340 0.001 0.000 0.206 240 L C 2.730 179.410 176.870 -0.317 0.000 1.074 240 L CA 1.908 56.518 54.840 -0.384 0.000 0.745 240 L CB -1.200 40.757 42.059 -0.170 0.000 0.898 240 L HN 0.414 nan 8.230 nan 0.000 0.433 241 T N -2.428 112.009 114.554 -0.194 0.000 2.867 241 T HA -0.094 4.256 4.350 0.001 0.000 0.268 241 T C 1.922 176.460 174.700 -0.270 0.000 1.057 241 T CA 0.906 62.857 62.100 -0.248 0.000 1.136 241 T CB -0.316 68.555 68.868 0.004 0.000 0.874 241 T HN 0.301 nan 8.240 nan 0.000 0.466 242 A N 1.340 124.065 122.820 -0.158 0.000 1.969 242 A HA 0.236 4.557 4.320 0.001 0.000 0.218 242 A C 2.401 179.907 177.584 -0.131 0.000 1.169 242 A CA 1.009 52.986 52.037 -0.100 0.000 0.635 242 A CB -0.778 18.198 19.000 -0.040 0.000 0.810 242 A HN 0.541 nan 8.150 nan 0.000 0.445 243 L N -0.989 120.097 121.223 -0.228 0.000 2.072 243 L HA -0.121 4.219 4.340 0.001 0.000 0.205 243 L C 3.096 179.912 176.870 -0.091 0.000 1.079 243 L CA 0.892 55.635 54.840 -0.161 0.000 0.752 243 L CB -0.495 41.352 42.059 -0.353 0.000 0.906 243 L HN 0.422 nan 8.230 nan 0.000 0.436 244 A N 0.195 122.814 122.820 -0.335 0.000 1.908 244 A HA -0.220 4.101 4.320 0.001 0.000 0.218 244 A C 2.515 179.845 177.584 -0.423 0.000 1.181 244 A CA 1.793 53.518 52.037 -0.519 0.000 0.627 244 A CB -0.742 17.594 19.000 -1.107 0.000 0.818 244 A HN 0.406 nan 8.150 nan 0.000 0.445 245 A N -0.189 122.404 122.820 -0.378 0.000 1.978 245 A HA -0.180 4.141 4.320 0.001 0.000 0.220 245 A C 2.156 179.758 177.584 0.030 0.000 1.170 245 A CA 1.590 53.620 52.037 -0.011 0.000 0.636 245 A CB -0.417 18.611 19.000 0.046 0.000 0.810 245 A HN 0.579 nan 8.150 nan 0.000 0.448 246 R N -1.704 118.808 120.500 0.020 0.000 2.299 246 R HA 0.219 4.559 4.340 0.001 0.000 0.197 246 R C 1.269 177.525 176.300 -0.074 0.000 0.971 246 R CA 0.566 56.692 56.100 0.043 0.000 1.030 246 R CB -0.018 30.389 30.300 0.178 0.000 0.932 246 R HN 0.694 nan 8.270 nan 0.000 0.477 247 G N -0.546 108.202 108.800 -0.087 0.000 2.179 247 G HA2 -0.271 3.690 3.960 0.001 0.000 0.220 247 G HA3 -0.271 3.690 3.960 0.001 0.000 0.220 247 G C -0.194 174.547 174.900 -0.266 0.000 0.990 247 G CA -0.574 44.426 45.100 -0.167 0.000 0.646 247 G HN 0.228 nan 8.290 nan 0.000 0.517 248 Y N -0.253 120.003 120.300 -0.073 0.000 2.314 248 Y HA 0.602 5.152 4.550 0.001 0.000 0.334 248 Y C 1.179 177.006 175.900 -0.121 0.000 1.266 248 Y CA -0.510 57.544 58.100 -0.077 0.000 1.391 248 Y CB 0.618 39.026 38.460 -0.086 0.000 1.306 248 Y HN 0.126 nan 8.280 nan 0.000 0.558 249 L N 3.335 124.573 121.223 0.024 0.000 2.334 249 L HA 0.272 4.613 4.340 0.001 0.000 0.277 249 L C -0.698 176.103 176.870 -0.115 0.000 1.075 249 L CA -0.134 54.629 54.840 -0.127 0.000 0.804 249 L CB 0.562 42.409 42.059 -0.354 0.000 1.174 249 L HN 0.371 nan 8.230 nan 0.000 0.438 250 I N 2.283 122.767 120.570 -0.143 0.000 2.355 250 I HA 0.331 4.502 4.170 0.001 0.000 0.288 250 I C 0.600 176.633 176.117 -0.139 0.000 0.999 250 I CA -0.364 60.855 61.300 -0.136 0.000 1.163 250 I CB 1.055 38.977 38.000 -0.131 0.000 1.316 250 I HN 0.602 nan 8.210 nan 0.000 0.454 251 G N 7.350 116.066 108.800 -0.140 0.000 2.350 251 G HA2 0.541 4.502 3.960 0.001 0.000 0.306 251 G HA3 0.541 4.502 3.960 0.001 0.000 0.306 251 G C -0.232 174.604 174.900 -0.106 0.000 1.094 251 G CA -0.405 44.614 45.100 -0.135 0.000 0.953 251 G HN 0.544 nan 8.290 nan 0.000 0.420 252 L N 3.397 124.582 121.223 -0.064 0.000 2.407 252 L HA 0.261 4.602 4.340 0.001 0.000 0.261 252 L C 0.061 176.930 176.870 -0.002 0.000 1.108 252 L CA -0.596 54.233 54.840 -0.020 0.000 0.995 252 L CB 0.857 42.927 42.059 0.018 0.000 1.349 252 L HN 0.701 nan 8.230 nan 0.000 0.423 253 D N -2.452 117.913 120.400 -0.058 0.000 2.431 253 D HA -0.021 4.620 4.640 0.001 0.000 0.213 253 D C 0.962 177.267 176.300 0.009 0.000 1.130 253 D CA 0.055 54.030 54.000 -0.041 0.000 0.834 253 D CB 0.092 40.793 40.800 -0.164 0.000 0.985 253 D HN 0.417 nan 8.370 nan 0.000 0.504 254 H N 0.366 119.364 119.070 -0.120 0.000 2.486 254 H HA 0.205 4.762 4.556 0.001 0.000 0.284 254 H C 1.196 176.512 175.328 -0.019 0.000 1.103 254 H CA -0.520 55.333 56.048 -0.325 0.000 1.089 254 H CB 0.703 30.215 29.762 -0.416 0.000 1.603 254 H HN -0.018 nan 8.280 nan 0.000 0.557 255 I N 1.804 122.505 120.570 0.218 0.000 2.113 255 I HA -0.217 3.954 4.170 0.001 0.000 0.242 255 I C -0.699 175.572 176.117 0.256 0.000 1.057 255 I CA 1.391 62.859 61.300 0.281 0.000 1.314 255 I CB -2.249 35.957 38.000 0.344 0.000 1.022 255 I HN 0.291 nan 8.210 nan 0.000 0.408 256 P HA -0.044 nan 4.420 nan 0.000 0.249 256 P C 0.180 177.461 177.300 -0.032 0.000 1.229 256 P CA 0.538 63.391 63.100 -0.412 0.000 0.788 256 P CB -0.536 30.523 31.700 -1.068 0.000 1.072 257 H N 0.420 119.479 119.070 -0.017 0.000 3.015 257 H HA 0.364 4.921 4.556 0.001 0.000 0.268 257 H C 0.038 175.363 175.328 -0.006 0.000 1.113 257 H CA 0.093 56.129 56.048 -0.021 0.000 1.479 257 H CB 0.472 30.128 29.762 -0.177 0.000 1.493 257 H HN 0.028 nan 8.280 nan 0.000 0.486 258 S N 1.982 117.725 115.700 0.070 0.000 2.543 258 S HA 0.428 4.899 4.470 0.001 0.000 0.273 258 S C -0.055 174.568 174.600 0.037 0.000 1.152 258 S CA -0.363 57.875 58.200 0.064 0.000 0.910 258 S CB 1.256 64.510 63.200 0.090 0.000 1.105 258 S HN 0.689 nan 8.310 nan 0.000 0.465 259 A N 4.549 127.390 122.820 0.035 0.000 2.460 259 A HA 0.448 4.769 4.320 0.001 0.000 0.258 259 A C 0.409 178.012 177.584 0.031 0.000 1.300 259 A CA -0.273 51.781 52.037 0.029 0.000 0.913 259 A CB -0.482 18.535 19.000 0.028 0.000 1.031 259 A HN 0.787 nan 8.150 nan 0.000 0.512 260 I N 0.546 121.138 120.570 0.037 0.000 2.662 260 I HA 0.217 4.388 4.170 0.001 0.000 0.285 260 I C 1.508 177.645 176.117 0.034 0.000 1.161 260 I CA 1.590 62.910 61.300 0.034 0.000 1.415 260 I CB 0.451 38.473 38.000 0.037 0.000 1.385 260 I HN 0.494 nan 8.210 nan 0.000 0.552 261 G N 5.407 114.223 108.800 0.027 0.000 2.195 261 G HA2 -0.221 3.739 3.960 0.001 0.000 0.224 261 G HA3 -0.221 3.739 3.960 0.001 0.000 0.224 261 G C 0.332 175.245 174.900 0.023 0.000 0.990 261 G CA -0.256 44.859 45.100 0.026 0.000 0.639 261 G HN 0.534 nan 8.290 nan 0.000 0.514 262 L N 0.270 121.506 121.223 0.022 0.000 3.288 262 L HA 0.358 4.699 4.340 0.001 0.000 0.293 262 L C 1.584 178.466 176.870 0.019 0.000 1.294 262 L CA -0.252 54.600 54.840 0.020 0.000 1.006 262 L CB 0.586 42.658 42.059 0.022 0.000 1.407 262 L HN 0.027 nan 8.230 nan 0.000 0.592 263 E N 1.031 121.241 120.200 0.018 0.000 2.147 263 E HA -0.253 4.097 4.350 0.001 0.000 0.199 263 E C 1.612 178.221 176.600 0.014 0.000 1.005 263 E CA 1.886 58.295 56.400 0.016 0.000 0.810 263 E CB -0.111 29.598 29.700 0.014 0.000 0.736 263 E HN 0.570 nan 8.360 nan 0.000 0.460 264 D N -0.018 120.389 120.400 0.011 0.000 2.309 264 D HA -0.152 4.488 4.640 0.001 0.000 0.212 264 D C 0.370 176.674 176.300 0.007 0.000 0.968 264 D CA 0.496 54.501 54.000 0.008 0.000 0.882 264 D CB -0.288 40.516 40.800 0.007 0.000 0.918 264 D HN 0.022 nan 8.370 nan 0.000 0.503 265 N N 0.586 119.292 118.700 0.011 0.000 2.589 265 N HA 0.271 5.011 4.740 0.001 0.000 0.232 265 N C 0.644 176.166 175.510 0.020 0.000 1.015 265 N CA -0.185 52.872 53.050 0.012 0.000 0.931 265 N CB 1.333 39.829 38.487 0.015 0.000 1.150 265 N HN -0.001 nan 8.380 nan 0.000 0.512 266 A N 2.665 125.493 122.820 0.013 0.000 1.902 266 A HA -0.173 4.147 4.320 0.001 0.000 0.217 266 A C 2.142 179.752 177.584 0.045 0.000 1.181 266 A CA 2.122 54.172 52.037 0.021 0.000 0.623 266 A CB -0.698 18.307 19.000 0.008 0.000 0.818 266 A HN 0.725 nan 8.150 nan 0.000 0.443 267 S N 0.193 115.914 115.700 0.035 0.000 2.368 267 S HA 0.031 4.502 4.470 0.001 0.000 0.225 267 S C 2.096 176.826 174.600 0.217 0.000 1.030 267 S CA 1.372 59.627 58.200 0.091 0.000 0.999 267 S CB -0.690 62.468 63.200 -0.071 0.000 0.844 267 S HN 0.890 nan 8.310 nan 0.000 0.459 268 A N 1.836 124.733 122.820 0.128 0.000 1.898 268 A HA 0.057 4.378 4.320 0.001 0.000 0.216 268 A C 2.458 180.085 177.584 0.072 0.000 1.181 268 A CA 1.677 53.776 52.037 0.104 0.000 0.620 268 A CB -1.191 17.842 19.000 0.054 0.000 0.819 268 A HN 0.553 nan 8.150 nan 0.000 0.442 269 S N 0.254 115.991 115.700 0.061 0.000 2.370 269 S HA -0.096 4.375 4.470 0.001 0.000 0.226 269 S C 2.297 176.929 174.600 0.053 0.000 1.033 269 S CA 1.293 59.521 58.200 0.047 0.000 1.011 269 S CB -0.522 62.700 63.200 0.037 0.000 0.852 269 S HN 0.800 nan 8.310 nan 0.000 0.457 270 A N 1.059 123.926 122.820 0.079 0.000 1.933 270 A HA -0.025 4.295 4.320 0.001 0.000 0.218 270 A C 2.154 179.780 177.584 0.070 0.000 1.175 270 A CA 1.367 53.455 52.037 0.086 0.000 0.628 270 A CB -0.599 18.478 19.000 0.129 0.000 0.814 270 A HN 0.416 nan 8.150 nan 0.000 0.444 271 L N -0.684 120.574 121.223 0.059 0.000 2.068 271 L HA 0.063 4.404 4.340 0.001 0.000 0.204 271 L C 2.043 178.890 176.870 -0.037 0.000 1.076 271 L CA 1.594 56.399 54.840 -0.058 0.000 0.753 271 L CB -0.213 41.700 42.059 -0.244 0.000 0.910 271 L HN 0.362 nan 8.230 nan 0.000 0.439 272 L N -0.696 120.519 121.223 -0.012 0.000 2.477 272 L HA 0.381 4.722 4.340 0.001 0.000 0.220 272 L C 1.134 178.020 176.870 0.027 0.000 1.106 272 L CA 0.181 55.023 54.840 0.003 0.000 0.851 272 L CB -0.937 41.117 42.059 -0.009 0.000 0.994 272 L HN 0.436 nan 8.230 nan 0.000 0.462 273 G N 1.605 110.421 108.800 0.027 0.000 2.796 273 G HA2 -0.267 3.694 3.960 0.001 0.000 0.571 273 G HA3 -0.267 3.694 3.960 0.001 0.000 0.571 273 G C 0.042 174.963 174.900 0.034 0.000 1.370 273 G CA -0.074 45.046 45.100 0.033 0.000 0.856 273 G HN 0.363 nan 8.290 nan 0.000 0.538 274 I N -2.746 117.842 120.570 0.031 0.000 4.009 274 I HA 0.511 4.682 4.170 0.001 0.000 0.331 274 I C 0.810 176.942 176.117 0.025 0.000 1.462 274 I CA -0.637 60.679 61.300 0.027 0.000 1.117 274 I CB 0.222 38.234 38.000 0.021 0.000 1.091 274 I HN 0.343 nan 8.210 nan 0.000 0.410 275 R N 1.920 122.439 120.500 0.032 0.000 2.459 275 R HA 0.470 4.811 4.340 0.001 0.000 0.281 275 R C 0.546 176.864 176.300 0.030 0.000 1.050 275 R CA -0.205 55.910 56.100 0.025 0.000 1.055 275 R CB 1.393 31.713 30.300 0.033 0.000 1.045 275 R HN 0.480 nan 8.270 nan 0.000 0.495 276 S N 2.190 117.886 115.700 -0.006 0.000 2.624 276 S HA 0.061 4.532 4.470 0.001 0.000 0.263 276 S C 1.305 175.907 174.600 0.003 0.000 1.287 276 S CA -0.894 57.289 58.200 -0.029 0.000 0.990 276 S CB 0.500 63.604 63.200 -0.159 0.000 0.950 276 S HN 0.921 nan 8.310 nan 0.000 0.561 277 W N 0.760 122.052 121.300 -0.014 0.000 2.402 277 W HA -0.104 4.557 4.660 0.002 0.000 0.286 277 W C 1.086 177.552 176.519 -0.087 0.000 1.221 277 W CA 0.973 58.320 57.345 0.004 0.000 1.257 277 W CB -1.047 28.460 29.460 0.079 0.000 1.120 277 W HN 0.642 nan 8.180 nan 0.000 0.551 278 Q N 1.262 120.474 119.800 -0.981 0.000 2.119 278 Q HA -0.109 4.231 4.340 0.001 0.000 0.201 278 Q C 2.352 178.140 176.000 -0.353 0.000 0.972 278 Q CA 3.140 58.292 55.803 -1.086 0.000 0.847 278 Q CB -0.900 27.183 28.738 -1.092 0.000 0.903 278 Q HN 0.127 nan 8.270 nan 0.000 0.433 279 T N 0.389 114.823 114.554 -0.199 0.000 2.746 279 T HA -0.122 4.228 4.350 0.001 0.000 0.267 279 T C 1.646 176.356 174.700 0.017 0.000 1.039 279 T CA 1.319 63.388 62.100 -0.051 0.000 1.142 279 T CB -0.101 68.748 68.868 -0.032 0.000 0.866 279 T HN 0.234 nan 8.240 nan 0.000 0.444 280 R N 0.974 121.500 120.500 0.043 0.000 2.073 280 R HA 0.136 4.477 4.340 0.001 0.000 0.229 280 R C 2.812 179.191 176.300 0.131 0.000 1.120 280 R CA 1.132 57.293 56.100 0.101 0.000 0.967 280 R CB -0.414 29.974 30.300 0.147 0.000 0.862 280 R HN 0.319 nan 8.270 nan 0.000 0.436 281 A N 1.322 124.232 122.820 0.151 0.000 1.972 281 A HA -0.109 4.211 4.320 0.001 0.000 0.219 281 A C 2.118 179.858 177.584 0.260 0.000 1.169 281 A CA 1.088 53.261 52.037 0.226 0.000 0.635 281 A CB -0.516 18.631 19.000 0.245 0.000 0.810 281 A HN 0.191 nan 8.150 nan 0.000 0.446 282 L N -0.618 120.745 121.223 0.233 0.000 2.265 282 L HA -0.153 4.188 4.340 0.001 0.000 0.215 282 L C 2.264 179.213 176.870 0.132 0.000 1.117 282 L CA 0.617 55.584 54.840 0.210 0.000 0.782 282 L CB -0.414 41.748 42.059 0.172 0.000 0.914 282 L HN 0.398 nan 8.230 nan 0.000 0.441 283 L N -0.667 120.623 121.223 0.112 0.000 2.201 283 L HA -0.191 4.150 4.340 0.001 0.000 0.212 283 L C 2.353 179.273 176.870 0.083 0.000 1.105 283 L CA 1.008 55.899 54.840 0.085 0.000 0.775 283 L CB -0.288 41.815 42.059 0.073 0.000 0.913 283 L HN 0.239 nan 8.230 nan 0.000 0.440 284 I N -0.054 120.578 120.570 0.102 0.000 2.202 284 I HA -0.312 3.859 4.170 0.001 0.000 0.242 284 I C 2.678 178.843 176.117 0.079 0.000 1.091 284 I CA 1.369 62.721 61.300 0.088 0.000 1.368 284 I CB -0.332 37.733 38.000 0.108 0.000 1.058 284 I HN 0.207 nan 8.210 nan 0.000 0.410 285 K N 1.459 121.914 120.400 0.092 0.000 2.057 285 K HA -0.200 4.121 4.320 0.001 0.000 0.207 285 K C 2.221 178.851 176.600 0.051 0.000 1.049 285 K CA 1.526 57.849 56.287 0.060 0.000 0.931 285 K CB -0.133 32.398 32.500 0.051 0.000 0.714 285 K HN 0.298 nan 8.250 nan 0.000 0.440 286 A N 1.361 124.219 122.820 0.062 0.000 1.883 286 A HA -0.142 4.178 4.320 0.001 0.000 0.217 286 A C 2.125 179.754 177.584 0.074 0.000 1.186 286 A CA 1.407 53.479 52.037 0.059 0.000 0.624 286 A CB -0.649 18.388 19.000 0.061 0.000 0.822 286 A HN 0.341 nan 8.150 nan 0.000 0.444 287 L N -0.747 120.527 121.223 0.085 0.000 2.093 287 L HA -0.151 4.189 4.340 0.001 0.000 0.208 287 L C 2.463 179.407 176.870 0.124 0.000 1.085 287 L CA 1.002 55.920 54.840 0.129 0.000 0.755 287 L CB -0.447 41.672 42.059 0.100 0.000 0.904 287 L HN 0.394 nan 8.230 nan 0.000 0.435 288 I N -0.176 120.436 120.570 0.069 0.000 2.202 288 I HA -0.290 3.881 4.170 0.001 0.000 0.242 288 I C 1.983 178.101 176.117 0.003 0.000 1.091 288 I CA 1.217 62.537 61.300 0.032 0.000 1.368 288 I CB -0.330 37.682 38.000 0.021 0.000 1.058 288 I HN 0.235 nan 8.210 nan 0.000 0.410 289 D N 0.448 120.855 120.400 0.011 0.000 2.218 289 D HA -0.161 4.480 4.640 0.001 0.000 0.204 289 D C 1.911 178.198 176.300 -0.022 0.000 0.976 289 D CA 0.966 54.963 54.000 -0.006 0.000 0.853 289 D CB -0.179 40.625 40.800 0.006 0.000 0.939 289 D HN 0.414 nan 8.370 nan 0.000 0.481 290 Q N -0.659 119.141 119.800 -0.000 0.000 2.320 290 Q HA 0.215 4.555 4.340 0.001 0.000 0.201 290 Q C 1.066 176.899 176.000 -0.279 0.000 0.910 290 Q CA 0.486 56.270 55.803 -0.031 0.000 0.946 290 Q CB 1.050 29.877 28.738 0.148 0.000 1.062 290 Q HN 0.307 nan 8.270 nan 0.000 0.503 291 G N 0.860 109.503 108.800 -0.263 0.000 2.141 291 G HA2 -0.274 3.686 3.960 0.001 0.000 0.242 291 G HA3 -0.274 3.686 3.960 0.001 0.000 0.242 291 G C -0.011 174.592 174.900 -0.494 0.000 0.982 291 G CA -0.146 44.716 45.100 -0.396 0.000 0.662 291 G HN 0.368 nan 8.290 nan 0.000 0.527 292 Y N 0.486 120.776 120.300 -0.017 0.000 2.708 292 Y HA 0.359 4.910 4.550 0.001 0.000 0.287 292 Y C 2.466 178.350 175.900 -0.028 0.000 1.145 292 Y CA 0.220 58.306 58.100 -0.023 0.000 1.249 292 Y CB -0.420 38.025 38.460 -0.024 0.000 1.152 292 Y HN 0.498 nan 8.280 nan 0.000 0.532 293 M N -1.103 118.533 119.600 0.060 0.000 2.195 293 M HA -0.216 4.265 4.480 0.001 0.000 0.260 293 M C 1.185 177.499 176.300 0.023 0.000 1.066 293 M CA 1.936 57.255 55.300 0.032 0.000 1.089 293 M CB -0.371 32.230 32.600 0.001 0.000 1.377 293 M HN 0.052 nan 8.290 nan 0.000 0.411 294 K N 0.277 120.695 120.400 0.029 0.000 2.525 294 K HA -0.026 4.295 4.320 0.001 0.000 0.192 294 K C 0.951 177.556 176.600 0.008 0.000 1.029 294 K CA 0.670 56.965 56.287 0.013 0.000 1.029 294 K CB 0.053 32.560 32.500 0.012 0.000 0.814 294 K HN 0.507 nan 8.250 nan 0.000 0.503 295 Q N 0.172 119.990 119.800 0.030 0.000 2.179 295 Q HA 0.266 4.607 4.340 0.001 0.000 0.213 295 Q C -0.561 175.402 176.000 -0.062 0.000 0.833 295 Q CA -0.083 55.712 55.803 -0.014 0.000 0.990 295 Q CB 0.770 29.519 28.738 0.019 0.000 1.132 295 Q HN 0.154 nan 8.270 nan 0.000 0.493 296 I N 1.058 121.599 120.570 -0.049 0.000 2.392 296 I HA 0.317 4.488 4.170 0.001 0.000 0.295 296 I C -0.661 175.391 176.117 -0.108 0.000 0.985 296 I CA -0.650 60.609 61.300 -0.068 0.000 1.221 296 I CB 1.241 39.226 38.000 -0.024 0.000 1.366 296 I HN -0.054 nan 8.210 nan 0.000 0.467 297 L N 6.690 127.832 121.223 -0.134 0.000 2.385 297 L HA 0.621 4.962 4.340 0.001 0.000 0.273 297 L C -0.812 176.008 176.870 -0.082 0.000 0.990 297 L CA -0.829 53.923 54.840 -0.146 0.000 0.821 297 L CB 2.151 44.066 42.059 -0.241 0.000 1.279 297 L HN 0.266 nan 8.230 nan 0.000 0.412 298 V N 1.741 121.624 119.914 -0.051 0.000 2.628 298 V HA 0.734 4.855 4.120 0.001 0.000 0.306 298 V C -0.182 175.939 176.094 0.045 0.000 1.045 298 V CA -0.259 62.044 62.300 0.005 0.000 0.905 298 V CB 2.024 33.859 31.823 0.021 0.000 0.997 298 V HN 0.851 nan 8.190 nan 0.000 0.436 299 S N 1.379 117.132 115.700 0.089 0.000 2.727 299 S HA 0.452 4.923 4.470 0.001 0.000 0.278 299 S C 0.063 174.774 174.600 0.185 0.000 1.186 299 S CA -0.598 57.687 58.200 0.141 0.000 0.836 299 S CB 1.863 65.155 63.200 0.153 0.000 1.186 299 S HN 0.793 nan 8.310 nan 0.000 0.499 300 N N 0.782 119.624 118.700 0.237 0.000 2.273 300 N HA 0.093 4.834 4.740 0.001 0.000 0.192 300 N C -0.780 175.020 175.510 0.483 0.000 1.132 300 N CA 0.264 53.503 53.050 0.314 0.000 0.887 300 N CB 0.169 38.811 38.487 0.259 0.000 1.048 300 N HN 0.733 nan 8.380 nan 0.000 0.490 301 D N 0.191 120.840 120.400 0.415 0.000 2.699 301 D HA -0.182 4.459 4.640 0.001 0.000 0.239 301 D C -0.550 176.061 176.300 0.518 0.000 1.136 301 D CA 0.393 54.685 54.000 0.487 0.000 0.668 301 D CB -1.175 39.855 40.800 0.383 0.000 1.060 301 D HN 0.367 nan 8.370 nan 0.000 0.429 302 W N -0.507 120.861 121.300 0.114 0.000 2.260 302 W HA 0.559 5.219 4.660 0.001 0.000 0.366 302 W C -0.048 176.350 176.519 -0.202 0.000 1.315 302 W CA -0.616 56.681 57.345 -0.080 0.000 1.458 302 W CB 0.720 30.086 29.460 -0.157 0.000 1.255 302 W HN 0.044 nan 8.180 nan 0.000 0.671 303 L N -0.162 120.653 121.223 -0.680 0.000 2.775 303 L HA 0.332 4.672 4.340 0.001 0.000 0.263 303 L C -0.458 175.962 176.870 -0.750 0.000 1.017 303 L CA -0.578 53.883 54.840 -0.633 0.000 0.891 303 L CB 0.540 42.288 42.059 -0.518 0.000 1.482 303 L HN 0.279 nan 8.230 nan 0.000 0.410 304 F N -0.439 119.501 119.950 -0.016 0.000 2.717 304 F HA 0.665 5.194 4.527 0.002 0.000 0.297 304 F C 1.172 177.004 175.800 0.054 0.000 1.113 304 F CA -0.053 57.969 58.000 0.037 0.000 1.319 304 F CB 0.802 39.830 39.000 0.046 0.000 1.097 304 F HN 0.598 nan 8.300 nan 0.000 0.595 305 G N -0.430 108.472 108.800 0.170 0.000 2.667 305 G HA2 0.510 4.471 3.960 0.001 0.000 0.298 305 G HA3 0.510 4.471 3.960 0.001 0.000 0.298 305 G C -2.128 172.980 174.900 0.348 0.000 1.377 305 G CA -0.383 44.902 45.100 0.309 0.000 0.964 305 G HN -0.154 nan 8.290 nan 0.000 0.493 306 F N 2.575 122.705 119.950 0.300 0.000 3.164 306 F HA 0.401 4.928 4.527 0.001 0.000 0.375 306 F C 0.701 176.600 175.800 0.165 0.000 1.257 306 F CA -1.664 56.401 58.000 0.108 0.000 1.171 306 F CB 1.600 40.574 39.000 -0.043 0.000 1.588 306 F HN 0.476 nan 8.300 nan 0.000 0.604 307 S N 0.827 116.691 115.700 0.273 0.000 2.511 307 S HA 0.004 4.475 4.470 0.001 0.000 0.214 307 S C 1.284 175.632 174.600 -0.420 0.000 0.997 307 S CA 0.599 58.594 58.200 -0.342 0.000 0.908 307 S CB -0.228 62.331 63.200 -1.068 0.000 0.803 307 S HN 0.495 nan 8.310 nan 0.000 0.504 308 S N 0.004 115.644 115.700 -0.101 0.000 2.786 308 S HA 0.302 4.773 4.470 0.001 0.000 0.223 308 S C -0.132 174.504 174.600 0.061 0.000 0.956 308 S CA -0.438 57.756 58.200 -0.009 0.000 0.961 308 S CB -0.686 62.607 63.200 0.154 0.000 0.784 308 S HN 0.615 nan 8.310 nan 0.000 0.519 309 Y N 0.525 120.585 120.300 -0.399 0.000 3.071 309 Y HA 0.541 5.092 4.550 0.001 0.000 0.301 309 Y C -0.314 175.394 175.900 -0.320 0.000 1.657 309 Y CA -1.617 56.234 58.100 -0.415 0.000 1.078 309 Y CB 0.830 38.805 38.460 -0.808 0.000 1.465 309 Y HN 0.099 nan 8.280 nan 0.000 0.496 310 V N 0.673 120.174 119.914 -0.687 0.000 2.963 310 V HA 0.308 4.428 4.120 0.001 0.000 0.306 310 V C 0.001 175.964 176.094 -0.220 0.000 1.077 310 V CA -0.424 61.618 62.300 -0.430 0.000 1.124 310 V CB 0.062 31.597 31.823 -0.481 0.000 0.987 310 V HN 0.727 nan 8.190 nan 0.000 0.487 311 T N 4.792 119.272 114.554 -0.123 0.000 2.940 311 T HA 0.217 4.568 4.350 0.001 0.000 0.309 311 T C 0.887 175.519 174.700 -0.114 0.000 1.056 311 T CA 1.131 63.187 62.100 -0.073 0.000 1.137 311 T CB -0.281 68.542 68.868 -0.075 0.000 0.976 311 T HN 1.129 nan 8.240 nan 0.000 0.547 312 N N -0.591 118.034 118.700 -0.124 0.000 2.980 312 N HA -0.182 4.559 4.740 0.001 0.000 0.213 312 N C 0.841 176.315 175.510 -0.059 0.000 0.892 312 N CA 0.587 53.581 53.050 -0.093 0.000 1.025 312 N CB -1.317 37.121 38.487 -0.082 0.000 1.030 312 N HN 0.528 nan 8.380 nan 0.000 0.585 313 I N 0.995 121.521 120.570 -0.073 0.000 2.361 313 I HA -0.117 4.053 4.170 0.001 0.000 0.251 313 I C 2.214 178.328 176.117 -0.006 0.000 1.133 313 I CA 1.578 62.854 61.300 -0.041 0.000 1.413 313 I CB -0.139 37.807 38.000 -0.090 0.000 1.073 313 I HN 0.356 nan 8.210 nan 0.000 0.424 314 M N 0.410 120.021 119.600 0.019 0.000 2.080 314 M HA -0.241 4.240 4.480 0.001 0.000 0.260 314 M C 1.755 178.076 176.300 0.036 0.000 1.068 314 M CA 2.045 57.376 55.300 0.052 0.000 1.109 314 M CB -0.593 32.076 32.600 0.115 0.000 1.342 314 M HN 0.243 nan 8.290 nan 0.000 0.405 315 D N -0.680 119.734 120.400 0.024 0.000 2.144 315 D HA -0.138 4.503 4.640 0.001 0.000 0.199 315 D C 2.137 178.459 176.300 0.037 0.000 0.984 315 D CA 1.546 55.566 54.000 0.033 0.000 0.834 315 D CB -0.496 40.309 40.800 0.008 0.000 0.955 315 D HN 0.309 nan 8.370 nan 0.000 0.465 316 V N 1.272 121.198 119.914 0.020 0.000 2.295 316 V HA -0.257 3.864 4.120 0.001 0.000 0.246 316 V C 2.583 178.702 176.094 0.041 0.000 1.049 316 V CA 1.414 63.728 62.300 0.023 0.000 1.024 316 V CB -0.418 31.412 31.823 0.013 0.000 0.648 316 V HN 0.179 nan 8.190 nan 0.000 0.447 317 M N -0.377 119.236 119.600 0.022 0.000 2.086 317 M HA -0.196 4.285 4.480 0.001 0.000 0.261 317 M C 1.979 178.443 176.300 0.273 0.000 1.067 317 M CA 1.889 57.211 55.300 0.038 0.000 1.116 317 M CB -0.678 31.746 32.600 -0.294 0.000 1.348 317 M HN 0.310 nan 8.290 nan 0.000 0.407 318 D N -0.046 120.494 120.400 0.233 0.000 2.218 318 D HA -0.112 4.529 4.640 0.001 0.000 0.204 318 D C 2.049 178.446 176.300 0.161 0.000 0.976 318 D CA 1.111 55.282 54.000 0.286 0.000 0.853 318 D CB -0.239 40.696 40.800 0.225 0.000 0.939 318 D HN 0.366 nan 8.370 nan 0.000 0.481 319 R N 0.127 120.691 120.500 0.107 0.000 2.090 319 R HA -0.011 4.330 4.340 0.001 0.000 0.228 319 R C 2.389 178.716 176.300 0.045 0.000 1.110 319 R CA 0.367 56.504 56.100 0.062 0.000 0.973 319 R CB -0.124 30.203 30.300 0.045 0.000 0.869 319 R HN 0.037 nan 8.270 nan 0.000 0.440 320 V N 1.220 121.169 119.914 0.059 0.000 2.358 320 V HA -0.176 3.945 4.120 0.001 0.000 0.246 320 V C 0.650 176.711 176.094 -0.056 0.000 1.047 320 V CA 1.384 63.697 62.300 0.022 0.000 1.035 320 V CB -0.402 31.445 31.823 0.040 0.000 0.658 320 V HN 0.322 nan 8.190 nan 0.000 0.452 321 N N -0.446 118.218 118.700 -0.061 0.000 2.762 321 N HA 0.269 5.010 4.740 0.001 0.000 0.252 321 N C -2.126 173.234 175.510 -0.250 0.000 1.269 321 N CA -1.797 51.055 53.050 -0.330 0.000 0.799 321 N CB 1.637 39.617 38.487 -0.845 0.000 1.173 321 N HN 0.001 nan 8.380 nan 0.000 0.516 322 P HA -0.043 nan 4.420 nan 0.000 0.220 322 P C 0.352 177.600 177.300 -0.086 0.000 1.148 322 P CA 0.984 64.056 63.100 -0.048 0.000 0.803 322 P CB 0.412 32.103 31.700 -0.015 0.000 0.782 323 D N -1.064 119.250 120.400 -0.143 0.000 2.312 323 D HA -0.003 4.637 4.640 0.001 0.000 0.211 323 D C 1.700 177.859 176.300 -0.234 0.000 0.964 323 D CA 1.306 55.233 54.000 -0.121 0.000 0.877 323 D CB -0.540 40.240 40.800 -0.034 0.000 0.924 323 D HN 0.094 nan 8.370 nan 0.000 0.515 324 G N 1.468 109.930 108.800 -0.564 0.000 2.634 324 G HA2 -0.425 3.536 3.960 0.001 0.000 0.309 324 G HA3 -0.425 3.536 3.960 0.001 0.000 0.309 324 G C 1.135 175.635 174.900 -0.668 0.000 1.265 324 G CA 0.670 45.152 45.100 -1.030 0.000 0.998 324 G HN 0.277 nan 8.290 nan 0.000 0.551 325 M N 1.093 120.555 119.600 -0.231 0.000 2.358 325 M HA 0.051 4.532 4.480 0.001 0.000 0.264 325 M C 2.747 179.042 176.300 -0.008 0.000 1.064 325 M CA 1.661 56.947 55.300 -0.023 0.000 1.093 325 M CB -0.240 32.436 32.600 0.127 0.000 1.401 325 M HN 0.683 nan 8.290 nan 0.000 0.440 326 A N -0.619 122.175 122.820 -0.044 0.000 2.235 326 A HA -0.062 4.258 4.320 0.001 0.000 0.208 326 A C 1.751 179.295 177.584 -0.067 0.000 1.172 326 A CA 0.258 52.260 52.037 -0.057 0.000 0.786 326 A CB -0.865 18.094 19.000 -0.068 0.000 0.804 326 A HN 0.486 nan 8.150 nan 0.000 0.479 327 F N 0.836 120.642 119.950 -0.240 0.000 2.126 327 F HA -0.226 4.301 4.527 0.001 0.000 0.299 327 F C 1.902 177.590 175.800 -0.188 0.000 1.096 327 F CA 1.561 59.392 58.000 -0.282 0.000 1.255 327 F CB -0.013 38.749 39.000 -0.396 0.000 0.997 327 F HN 0.194 nan 8.300 nan 0.000 0.479 328 I N 1.624 122.192 120.570 -0.003 0.000 2.099 328 I HA -0.220 3.950 4.170 0.001 0.000 0.239 328 I C -0.291 175.810 176.117 -0.026 0.000 1.066 328 I CA 1.849 63.158 61.300 0.015 0.000 1.324 328 I CB -2.951 35.163 38.000 0.189 0.000 1.037 328 I HN 0.120 nan 8.210 nan 0.000 0.401 329 P HA -0.082 nan 4.420 nan 0.000 0.220 329 P C 2.191 179.406 177.300 -0.143 0.000 1.152 329 P CA 1.352 64.406 63.100 -0.075 0.000 0.812 329 P CB 0.040 31.548 31.700 -0.320 0.000 0.792 330 L N -1.515 119.582 121.223 -0.211 0.000 2.209 330 L HA 0.041 4.382 4.340 0.001 0.000 0.207 330 L C 2.645 179.336 176.870 -0.298 0.000 1.094 330 L CA 0.961 55.669 54.840 -0.219 0.000 0.790 330 L CB -0.284 41.652 42.059 -0.205 0.000 0.932 330 L HN -0.106 nan 8.230 nan 0.000 0.447 331 R N -1.323 118.849 120.500 -0.546 0.000 2.243 331 R HA 0.152 4.492 4.340 0.001 0.000 0.193 331 R C 2.086 178.107 176.300 -0.466 0.000 0.933 331 R CA 0.514 56.205 56.100 -0.682 0.000 1.105 331 R CB -0.414 28.981 30.300 -1.508 0.000 1.169 331 R HN 0.050 nan 8.270 nan 0.000 0.599 332 V N 2.491 122.091 119.914 -0.523 0.000 2.307 332 V HA -0.171 3.949 4.120 0.001 0.000 0.245 332 V C 2.441 178.617 176.094 0.136 0.000 1.045 332 V CA 1.435 63.695 62.300 -0.068 0.000 1.024 332 V CB -0.394 31.412 31.823 -0.028 0.000 0.651 332 V HN 0.084 nan 8.190 nan 0.000 0.449 333 I N 0.227 120.836 120.570 0.065 0.000 2.163 333 I HA -0.127 4.044 4.170 0.001 0.000 0.243 333 I C 0.122 176.298 176.117 0.100 0.000 1.085 333 I CA 1.857 63.219 61.300 0.105 0.000 1.347 333 I CB -2.719 35.359 38.000 0.130 0.000 1.044 333 I HN 0.340 nan 8.210 nan 0.000 0.408 334 P HA -0.185 nan 4.420 nan 0.000 0.217 334 P C 2.035 179.413 177.300 0.131 0.000 1.150 334 P CA 1.265 64.411 63.100 0.076 0.000 0.832 334 P CB -0.209 31.517 31.700 0.044 0.000 0.787 335 F N 0.246 120.238 119.950 0.071 0.000 2.102 335 F HA -0.167 4.361 4.527 0.001 0.000 0.298 335 F C 1.911 177.760 175.800 0.082 0.000 1.105 335 F CA 1.466 59.541 58.000 0.126 0.000 1.239 335 F CB -0.822 38.356 39.000 0.296 0.000 0.991 335 F HN -0.265 nan 8.300 nan 0.000 0.474 336 L N 0.102 121.391 121.223 0.109 0.000 2.046 336 L HA -0.199 4.142 4.340 0.001 0.000 0.208 336 L C 2.738 179.561 176.870 -0.078 0.000 1.077 336 L CA 1.573 56.401 54.840 -0.020 0.000 0.747 336 L CB -0.738 41.380 42.059 0.100 0.000 0.896 336 L HN 0.122 nan 8.230 nan 0.000 0.432 337 R N 0.478 120.963 120.500 -0.024 0.000 2.091 337 R HA -0.195 4.145 4.340 0.001 0.000 0.238 337 R C 2.119 178.378 176.300 -0.069 0.000 1.136 337 R CA 1.656 57.738 56.100 -0.030 0.000 0.959 337 R CB -0.091 30.209 30.300 0.000 0.000 0.856 337 R HN 0.407 nan 8.270 nan 0.000 0.437 338 E N -0.063 120.078 120.200 -0.099 0.000 2.153 338 E HA -0.150 4.201 4.350 0.001 0.000 0.194 338 E C 1.377 177.873 176.600 -0.174 0.000 0.988 338 E CA 0.825 57.153 56.400 -0.119 0.000 0.811 338 E CB 0.176 29.813 29.700 -0.106 0.000 0.746 338 E HN 0.140 nan 8.360 nan 0.000 0.466 339 K N -0.527 119.713 120.400 -0.267 0.000 2.487 339 K HA 0.040 4.361 4.320 0.001 0.000 0.192 339 K C 1.070 177.585 176.600 -0.141 0.000 1.027 339 K CA 0.731 56.863 56.287 -0.258 0.000 1.054 339 K CB 0.811 33.083 32.500 -0.381 0.000 0.824 339 K HN 0.300 nan 8.250 nan 0.000 0.510 340 G N 0.476 109.214 108.800 -0.103 0.000 2.179 340 G HA2 -0.231 3.730 3.960 0.001 0.000 0.220 340 G HA3 -0.231 3.730 3.960 0.001 0.000 0.220 340 G C 0.116 174.988 174.900 -0.046 0.000 0.990 340 G CA -0.023 45.038 45.100 -0.064 0.000 0.646 340 G HN 0.105 nan 8.290 nan 0.000 0.517 341 V N 3.184 123.070 119.914 -0.046 0.000 2.521 341 V HA 0.391 4.512 4.120 0.001 0.000 0.286 341 V C -1.152 174.932 176.094 -0.016 0.000 1.034 341 V CA -0.949 61.337 62.300 -0.023 0.000 1.045 341 V CB 1.017 32.834 31.823 -0.010 0.000 0.974 341 V HN 0.231 nan 8.190 nan 0.000 0.480 342 P HA 0.140 nan 4.420 nan 0.000 0.274 342 P C 0.515 177.815 177.300 -0.001 0.000 1.231 342 P CA -0.332 62.763 63.100 -0.009 0.000 0.790 342 P CB 0.805 32.498 31.700 -0.010 0.000 0.951 343 Q N 1.999 121.800 119.800 0.003 0.000 2.065 343 Q HA -0.302 4.039 4.340 0.001 0.000 0.213 343 Q C 1.582 177.587 176.000 0.009 0.000 1.012 343 Q CA 2.327 58.137 55.803 0.010 0.000 0.876 343 Q CB -0.684 28.059 28.738 0.008 0.000 0.954 343 Q HN 0.332 nan 8.270 nan 0.000 0.413 344 E N -0.510 119.692 120.200 0.003 0.000 2.160 344 E HA -0.150 4.201 4.350 0.001 0.000 0.195 344 E C 2.064 178.661 176.600 -0.005 0.000 0.991 344 E CA 1.727 58.127 56.400 -0.000 0.000 0.810 344 E CB -0.504 29.194 29.700 -0.004 0.000 0.742 344 E HN 0.528 nan 8.360 nan 0.000 0.466 345 T N 1.282 115.833 114.554 -0.006 0.000 2.896 345 T HA 0.022 4.373 4.350 0.001 0.000 0.263 345 T C 2.115 176.808 174.700 -0.011 0.000 1.050 345 T CA 0.462 62.556 62.100 -0.010 0.000 1.140 345 T CB -0.093 68.770 68.868 -0.009 0.000 0.877 345 T HN 0.083 nan 8.240 nan 0.000 0.457 346 L N 0.900 122.122 121.223 -0.001 0.000 2.083 346 L HA -0.047 4.294 4.340 0.001 0.000 0.209 346 L C 3.039 179.895 176.870 -0.023 0.000 1.083 346 L CA 1.183 56.023 54.840 0.001 0.000 0.752 346 L CB -0.672 41.405 42.059 0.030 0.000 0.899 346 L HN 0.237 nan 8.230 nan 0.000 0.433 347 A N 0.341 123.156 122.820 -0.007 0.000 1.930 347 A HA -0.067 4.254 4.320 0.001 0.000 0.217 347 A C 2.412 179.967 177.584 -0.048 0.000 1.175 347 A CA 1.532 53.560 52.037 -0.014 0.000 0.627 347 A CB -1.105 17.903 19.000 0.013 0.000 0.815 347 A HN 0.425 nan 8.150 nan 0.000 0.443 348 G N 0.005 108.783 108.800 -0.037 0.000 2.418 348 G HA2 -0.167 3.793 3.960 0.001 0.000 0.217 348 G HA3 -0.167 3.793 3.960 0.001 0.000 0.217 348 G C 1.520 176.382 174.900 -0.064 0.000 1.158 348 G CA 1.107 46.182 45.100 -0.040 0.000 0.771 348 G HN 0.463 nan 8.290 nan 0.000 0.545 349 I N 1.415 121.941 120.570 -0.074 0.000 2.252 349 I HA -0.135 4.036 4.170 0.001 0.000 0.245 349 I C 3.067 179.083 176.117 -0.168 0.000 1.102 349 I CA 1.725 62.968 61.300 -0.095 0.000 1.385 349 I CB -0.203 37.754 38.000 -0.071 0.000 1.064 349 I HN 0.326 nan 8.210 nan 0.000 0.414 350 T N -2.898 111.498 114.554 -0.263 0.000 3.067 350 T HA 0.097 4.448 4.350 0.001 0.000 0.257 350 T C 1.431 175.870 174.700 -0.434 0.000 1.105 350 T CA 0.476 62.257 62.100 -0.533 0.000 1.104 350 T CB 0.101 68.328 68.868 -1.068 0.000 0.925 350 T HN 0.115 nan 8.240 nan 0.000 0.498 351 V N 0.756 120.541 119.914 -0.215 0.000 3.001 351 V HA 0.048 4.169 4.120 0.001 0.000 0.228 351 V C 2.802 178.865 176.094 -0.052 0.000 1.204 351 V CA 1.123 63.362 62.300 -0.100 0.000 1.247 351 V CB -0.420 31.380 31.823 -0.037 0.000 1.093 351 V HN 0.359 nan 8.190 nan 0.000 0.504 352 T N 1.252 115.779 114.554 -0.045 0.000 2.674 352 T HA -0.170 4.181 4.350 0.001 0.000 0.265 352 T C 1.796 176.486 174.700 -0.017 0.000 1.039 352 T CA 1.992 64.078 62.100 -0.024 0.000 1.150 352 T CB -0.376 68.480 68.868 -0.020 0.000 0.864 352 T HN 0.342 nan 8.240 nan 0.000 0.427 353 N N 1.580 120.260 118.700 -0.034 0.000 2.069 353 N HA -0.065 4.676 4.740 0.001 0.000 0.191 353 N C -0.946 174.573 175.510 0.015 0.000 1.031 353 N CA 1.327 54.362 53.050 -0.025 0.000 0.852 353 N CB -1.588 36.861 38.487 -0.064 0.000 1.018 353 N HN 0.342 nan 8.380 nan 0.000 0.423 354 P HA -0.022 nan 4.420 nan 0.000 0.217 354 P C 1.086 178.444 177.300 0.097 0.000 1.150 354 P CA 1.523 64.667 63.100 0.074 0.000 0.832 354 P CB -0.089 31.623 31.700 0.021 0.000 0.787 355 A N 0.059 122.903 122.820 0.040 0.000 1.877 355 A HA -0.226 4.095 4.320 0.001 0.000 0.216 355 A C 2.451 180.053 177.584 0.030 0.000 1.186 355 A CA 1.733 53.784 52.037 0.023 0.000 0.620 355 A CB -1.268 17.736 19.000 0.006 0.000 0.822 355 A HN 0.021 nan 8.150 nan 0.000 0.443 356 R N -1.931 118.596 120.500 0.046 0.000 2.081 356 R HA -0.156 4.185 4.340 0.001 0.000 0.235 356 R C 1.964 178.317 176.300 0.089 0.000 1.131 356 R CA 1.828 57.956 56.100 0.047 0.000 0.960 356 R CB -0.403 29.922 30.300 0.041 0.000 0.856 356 R HN 0.506 nan 8.270 nan 0.000 0.436 357 F N 1.033 120.952 119.950 -0.051 0.000 2.113 357 F HA -0.077 4.451 4.527 0.001 0.000 0.297 357 F C 1.762 177.525 175.800 -0.062 0.000 1.103 357 F CA 1.345 59.311 58.000 -0.057 0.000 1.248 357 F CB -0.287 38.681 39.000 -0.053 0.000 0.999 357 F HN -0.037 nan 8.300 nan 0.000 0.475 358 L N -0.501 120.676 121.223 -0.076 0.000 2.217 358 L HA -0.075 4.266 4.340 0.001 0.000 0.211 358 L C 1.377 178.148 176.870 -0.165 0.000 1.107 358 L CA 0.650 55.374 54.840 -0.194 0.000 0.783 358 L CB -0.808 41.205 42.059 -0.077 0.000 0.919 358 L HN 0.064 nan 8.230 nan 0.000 0.442 359 S N 1.157 116.797 115.700 -0.101 0.000 2.546 359 S HA 0.086 4.557 4.470 0.001 0.000 0.290 359 S C -2.190 172.338 174.600 -0.119 0.000 1.262 359 S CA -1.309 56.836 58.200 -0.091 0.000 1.083 359 S CB 0.226 63.391 63.200 -0.058 0.000 0.859 359 S HN -0.085 nan 8.310 nan 0.000 0.495 360 P HA 0.167 nan 4.420 nan 0.000 0.263 360 P C -0.978 176.262 177.300 -0.099 0.000 1.195 360 P CA 0.116 63.141 63.100 -0.125 0.000 0.762 360 P CB 0.578 32.211 31.700 -0.112 0.000 0.799 361 T N 4.294 118.786 114.554 -0.103 0.000 2.965 361 T HA 0.400 4.750 4.350 0.001 0.000 0.306 361 T C 0.018 174.673 174.700 -0.074 0.000 0.991 361 T CA -0.556 61.496 62.100 -0.079 0.000 1.001 361 T CB 0.347 69.171 68.868 -0.074 0.000 0.984 361 T HN 0.101 nan 8.240 nan 0.000 0.446 362 L N 2.207 123.394 121.223 -0.060 0.000 2.439 362 L HA 0.549 4.890 4.340 0.001 0.000 0.261 362 L C 1.036 177.880 176.870 -0.043 0.000 1.153 362 L CA -1.093 53.716 54.840 -0.052 0.000 0.808 362 L CB 0.622 42.655 42.059 -0.043 0.000 1.126 362 L HN 0.503 nan 8.230 nan 0.000 0.460 363 R N 1.694 122.171 120.500 -0.038 0.000 2.590 363 R HA 0.398 4.739 4.340 0.001 0.000 0.274 363 R C -0.148 176.137 176.300 -0.026 0.000 1.061 363 R CA -0.242 55.838 56.100 -0.032 0.000 1.081 363 R CB 0.799 31.084 30.300 -0.026 0.000 0.984 363 R HN 0.736 nan 8.270 nan 0.000 0.448 364 A N 3.411 126.217 122.820 -0.023 0.000 2.466 364 A HA 0.130 4.451 4.320 0.001 0.000 0.238 364 A C 0.232 177.807 177.584 -0.015 0.000 1.074 364 A CA -0.039 51.986 52.037 -0.019 0.000 0.774 364 A CB 0.514 19.504 19.000 -0.017 0.000 1.015 364 A HN 0.851 nan 8.150 nan 0.000 0.498 365 S N 0.000 115.692 115.700 -0.013 0.000 2.498 365 S HA 0.000 4.471 4.470 0.001 0.000 0.327 365 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 365 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 365 S HN 0.000 nan 8.310 nan 0.000 0.517