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 2r85_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVRIATYAS HSALQILKGA KDEGFETIAF GSSKVKPLYT KYFPVADYFI DATA SEQUENCE EEKYPEEELL NLNAVVVPTG SFVAHLGIEL VENMKVPYFG NKRVLRWESD DATA SEQUENCE RNLERKWLKK AGIRVPEVYE DPDDIEKPVI VKPHXXXXGK GYFLAKDPED DATA SEQUENCE FWRKAEKFLG IKRKEDLKNI QIQEYVLGVP VYPHYFYSKV REELELMSID DATA SEQUENCE RRYESNVDAI GRIPAKDQLE FDMDITYTVI GNIPIVLRES LLMDVIEAGE DATA SEQUENCE RVVKAAEELM GGLWGPFCLE GVFTPDLEFV VFEISARIVA GTNIFVNGSP DATA SEQUENCE YTWLRYDRPV STGRRIAMEI REAIENDMLE KVLT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.147 0.000 0.988 1 M CB 0.000 32.349 32.600 -0.418 0.000 1.302 2 K N 0.260 120.681 120.400 0.035 0.000 2.574 2 K HA 0.292 4.613 4.320 0.002 0.000 0.193 2 K C -0.164 176.492 176.600 0.093 0.000 1.035 2 K CA 0.509 56.829 56.287 0.056 0.000 0.982 2 K CB 0.268 32.798 32.500 0.051 0.000 0.795 2 K HN 0.336 nan 8.250 nan 0.000 0.491 3 V N 1.207 121.212 119.914 0.152 0.000 2.888 3 V HA 0.312 4.433 4.120 0.002 0.000 0.309 3 V C -0.812 175.448 176.094 0.277 0.000 1.114 3 V CA -1.056 61.357 62.300 0.188 0.000 0.940 3 V CB 2.265 34.208 31.823 0.200 0.000 1.021 3 V HN 0.207 nan 8.190 nan 0.000 0.426 4 R N 3.028 123.638 120.500 0.183 0.000 2.598 4 R HA 0.681 5.022 4.340 0.002 0.000 0.279 4 R C -1.026 175.326 176.300 0.088 0.000 0.984 4 R CA -0.716 55.496 56.100 0.187 0.000 0.999 4 R CB 1.915 32.280 30.300 0.109 0.000 1.114 4 R HN 0.536 nan 8.270 nan 0.000 0.493 5 I N 1.711 122.300 120.570 0.031 0.000 2.336 5 I HA 0.360 4.531 4.170 0.002 0.000 0.292 5 I C -0.128 175.984 176.117 -0.009 0.000 0.991 5 I CA -0.361 60.880 61.300 -0.098 0.000 1.227 5 I CB 1.738 39.556 38.000 -0.302 0.000 1.366 5 I HN 0.618 nan 8.210 nan 0.000 0.466 6 A N 4.527 127.355 122.820 0.015 0.000 2.374 6 A HA 0.875 5.197 4.320 0.002 0.000 0.317 6 A C -0.493 177.131 177.584 0.067 0.000 1.094 6 A CA -0.485 51.616 52.037 0.108 0.000 0.765 6 A CB 2.054 21.187 19.000 0.222 0.000 1.268 6 A HN 0.585 nan 8.150 nan 0.000 0.438 7 T N -0.359 114.180 114.554 -0.025 0.000 2.853 7 T HA 0.481 4.833 4.350 0.002 0.000 0.311 7 T C -1.563 172.677 174.700 -0.766 0.000 1.307 7 T CA -0.292 61.655 62.100 -0.254 0.000 1.019 7 T CB 0.806 69.548 68.868 -0.210 0.000 1.264 7 T HN 0.649 nan 8.240 nan 0.000 0.497 8 Y N 2.515 122.256 120.300 -0.932 0.000 2.497 8 Y HA 0.472 5.023 4.550 0.002 0.000 0.334 8 Y C 0.645 176.186 175.900 -0.598 0.000 1.199 8 Y CA -0.030 57.474 58.100 -0.994 0.000 1.425 8 Y CB 0.576 38.858 38.460 -0.298 0.000 1.291 8 Y HN 0.678 nan 8.280 nan 0.000 0.562 9 A N 5.496 127.601 122.820 -1.192 0.000 3.063 9 A HA 0.480 4.801 4.320 0.002 0.000 0.263 9 A C -0.246 177.139 177.584 -0.333 0.000 1.736 9 A CA 0.705 52.229 52.037 -0.856 0.000 1.408 9 A CB -1.388 17.129 19.000 -0.805 0.000 1.108 9 A HN 0.807 nan 8.150 nan 0.000 0.621 10 S N -0.790 114.912 115.700 0.003 0.000 2.656 10 S HA 0.522 4.993 4.470 0.002 0.000 0.265 10 S C 0.226 175.009 174.600 0.305 0.000 1.132 10 S CA 0.384 58.724 58.200 0.234 0.000 0.819 10 S CB 0.406 63.761 63.200 0.258 0.000 1.119 10 S HN 1.252 nan 8.310 nan 0.000 0.476 11 H N 0.844 120.019 119.070 0.174 0.000 4.955 11 H HA -0.265 4.293 4.556 0.002 0.000 0.059 11 H C 0.557 175.934 175.328 0.083 0.000 0.580 11 H CA 3.374 59.501 56.048 0.132 0.000 0.969 11 H CB -1.794 28.058 29.762 0.150 0.000 0.469 11 H HN 1.684 nan 8.280 nan 0.000 0.792 12 S N -0.699 115.078 115.700 0.127 0.000 3.004 12 S HA 0.624 5.095 4.470 0.002 0.000 0.244 12 S C 1.261 175.911 174.600 0.084 0.000 0.870 12 S CA 0.744 58.969 58.200 0.042 0.000 1.267 12 S CB 0.161 63.408 63.200 0.078 0.000 1.208 12 S HN 0.736 nan 8.310 nan 0.000 0.624 13 A N 2.338 125.239 122.820 0.134 0.000 1.933 13 A HA 0.146 4.468 4.320 0.002 0.000 0.218 13 A C 1.970 179.662 177.584 0.179 0.000 1.175 13 A CA 1.415 53.516 52.037 0.106 0.000 0.628 13 A CB -0.778 18.212 19.000 -0.017 0.000 0.814 13 A HN 0.545 nan 8.150 nan 0.000 0.444 14 L N -0.944 120.417 121.223 0.229 0.000 1.989 14 L HA -0.272 4.070 4.340 0.002 0.000 0.211 14 L C 2.938 179.821 176.870 0.022 0.000 1.071 14 L CA 2.015 56.921 54.840 0.110 0.000 0.749 14 L CB -0.607 41.393 42.059 -0.099 0.000 0.890 14 L HN 0.582 nan 8.230 nan 0.000 0.431 15 Q N 0.495 120.283 119.800 -0.019 0.000 2.084 15 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 15 Q C 2.335 178.324 176.000 -0.019 0.000 0.978 15 Q CA 1.786 57.569 55.803 -0.033 0.000 0.844 15 Q CB -0.079 28.633 28.738 -0.043 0.000 0.898 15 Q HN 0.525 nan 8.270 nan 0.000 0.426 16 I N 0.575 121.139 120.570 -0.010 0.000 2.179 16 I HA -0.322 3.849 4.170 0.002 0.000 0.242 16 I C 2.262 178.356 176.117 -0.038 0.000 1.088 16 I CA 1.051 62.328 61.300 -0.038 0.000 1.357 16 I CB -0.187 37.786 38.000 -0.046 0.000 1.051 16 I HN 0.259 nan 8.210 nan 0.000 0.409 17 L N 0.168 121.395 121.223 0.005 0.000 2.156 17 L HA -0.157 4.184 4.340 0.002 0.000 0.208 17 L C 2.537 179.433 176.870 0.044 0.000 1.095 17 L CA 0.817 55.675 54.840 0.030 0.000 0.770 17 L CB -0.536 41.569 42.059 0.077 0.000 0.914 17 L HN 0.158 nan 8.230 nan 0.000 0.439 18 K N 1.090 121.514 120.400 0.040 0.000 2.057 18 K HA -0.112 4.209 4.320 0.002 0.000 0.207 18 K C 1.955 178.564 176.600 0.015 0.000 1.049 18 K CA 1.657 57.964 56.287 0.034 0.000 0.931 18 K CB -0.807 31.705 32.500 0.019 0.000 0.714 18 K HN 0.187 nan 8.250 nan 0.000 0.440 19 G N -0.058 108.733 108.800 -0.015 0.000 2.418 19 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 19 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 19 G C 1.647 176.540 174.900 -0.012 0.000 1.158 19 G CA 1.120 46.196 45.100 -0.040 0.000 0.771 19 G HN 0.460 nan 8.290 nan 0.000 0.545 20 A N 0.796 123.606 122.820 -0.017 0.000 1.883 20 A HA -0.027 4.294 4.320 0.002 0.000 0.217 20 A C 2.379 180.076 177.584 0.189 0.000 1.186 20 A CA 1.984 54.043 52.037 0.037 0.000 0.624 20 A CB -0.305 18.664 19.000 -0.051 0.000 0.822 20 A HN 0.218 nan 8.150 nan 0.000 0.444 21 K N 0.083 120.554 120.400 0.118 0.000 2.147 21 K HA -0.131 4.191 4.320 0.002 0.000 0.205 21 K C 1.305 177.955 176.600 0.084 0.000 1.049 21 K CA 1.417 57.769 56.287 0.110 0.000 0.936 21 K CB -0.534 32.015 32.500 0.082 0.000 0.722 21 K HN 0.462 nan 8.250 nan 0.000 0.446 22 D N 0.896 121.334 120.400 0.064 0.000 2.219 22 D HA -0.099 4.542 4.640 0.002 0.000 0.205 22 D C 1.169 177.494 176.300 0.042 0.000 0.970 22 D CA 0.818 54.840 54.000 0.036 0.000 0.851 22 D CB 0.177 40.980 40.800 0.006 0.000 0.943 22 D HN 0.163 nan 8.370 nan 0.000 0.488 23 E N -0.575 119.686 120.200 0.102 0.000 2.463 23 E HA 0.220 4.572 4.350 0.002 0.000 0.193 23 E C 1.098 177.714 176.600 0.027 0.000 1.041 23 E CA 0.103 56.575 56.400 0.119 0.000 0.879 23 E CB 0.695 30.544 29.700 0.249 0.000 0.997 23 E HN 0.248 nan 8.360 nan 0.000 0.478 24 G N 1.211 110.025 108.800 0.022 0.000 2.132 24 G HA2 -0.265 3.696 3.960 0.002 0.000 0.234 24 G HA3 -0.265 3.696 3.960 0.002 0.000 0.234 24 G C -0.056 174.732 174.900 -0.187 0.000 0.989 24 G CA -0.232 44.808 45.100 -0.100 0.000 0.676 24 G HN 0.173 nan 8.290 nan 0.000 0.522 25 F N 1.096 121.052 119.950 0.011 0.000 2.379 25 F HA 0.545 5.074 4.527 0.002 0.000 0.332 25 F C 1.058 176.885 175.800 0.046 0.000 1.096 25 F CA -0.702 57.312 58.000 0.025 0.000 1.105 25 F CB 0.860 39.868 39.000 0.013 0.000 1.189 25 F HN 0.057 nan 8.300 nan 0.000 0.515 26 E N 0.569 120.926 120.200 0.262 0.000 2.366 26 E HA 0.332 4.684 4.350 0.002 0.000 0.266 26 E C -0.463 176.289 176.600 0.253 0.000 1.051 26 E CA -0.352 56.191 56.400 0.237 0.000 0.884 26 E CB 1.090 30.948 29.700 0.263 0.000 1.006 26 E HN 0.620 nan 8.360 nan 0.000 0.417 27 T N -0.591 114.108 114.554 0.241 0.000 2.893 27 T HA 0.711 5.062 4.350 0.002 0.000 0.291 27 T C -0.309 174.543 174.700 0.254 0.000 1.028 27 T CA -0.810 61.406 62.100 0.193 0.000 0.995 27 T CB 0.803 69.755 68.868 0.140 0.000 1.051 27 T HN 0.280 nan 8.240 nan 0.000 0.470 28 I N 1.376 122.050 120.570 0.173 0.000 2.499 28 I HA 0.652 4.823 4.170 0.002 0.000 0.288 28 I C -0.152 175.996 176.117 0.051 0.000 1.048 28 I CA -1.146 60.255 61.300 0.169 0.000 1.062 28 I CB 2.035 40.114 38.000 0.131 0.000 1.238 28 I HN 0.985 nan 8.210 nan 0.000 0.426 29 A N 6.140 128.917 122.820 -0.073 0.000 2.337 29 A HA 0.938 5.259 4.320 0.002 0.000 0.329 29 A C -1.012 176.191 177.584 -0.636 0.000 1.146 29 A CA -0.385 51.407 52.037 -0.410 0.000 0.800 29 A CB 0.798 19.492 19.000 -0.511 0.000 1.220 29 A HN 0.619 nan 8.150 nan 0.000 0.472 30 F N -0.054 119.468 119.950 -0.713 0.000 2.569 30 F HA 0.905 5.433 4.527 0.002 0.000 0.312 30 F C 0.270 175.626 175.800 -0.740 0.000 1.109 30 F CA -0.175 57.400 58.000 -0.708 0.000 0.919 30 F CB 1.423 40.257 39.000 -0.277 0.000 1.211 30 F HN 1.198 nan 8.300 nan 0.000 0.446 31 G N 1.022 109.536 108.800 -0.477 0.000 2.455 31 G HA2 0.391 4.353 3.960 0.002 0.000 0.223 31 G HA3 0.391 4.353 3.960 0.002 0.000 0.223 31 G C -1.318 173.588 174.900 0.009 0.000 1.226 31 G CA -0.345 44.494 45.100 -0.435 0.000 0.948 31 G HN 1.190 nan 8.290 nan 0.000 0.478 32 S N 0.171 115.919 115.700 0.081 0.000 2.576 32 S HA 0.487 4.958 4.470 0.002 0.000 0.276 32 S C 1.358 176.107 174.600 0.249 0.000 1.339 32 S CA 0.761 59.067 58.200 0.177 0.000 1.039 32 S CB 1.598 64.879 63.200 0.137 0.000 0.902 32 S HN 1.058 nan 8.310 nan 0.000 0.516 33 S N 1.708 117.514 115.700 0.175 0.000 2.400 33 S HA -0.141 4.330 4.470 0.002 0.000 0.232 33 S C 1.714 176.328 174.600 0.024 0.000 1.025 33 S CA 1.438 59.697 58.200 0.098 0.000 0.993 33 S CB -0.440 62.808 63.200 0.080 0.000 0.808 33 S HN 0.869 nan 8.310 nan 0.000 0.478 34 K N 1.422 121.859 120.400 0.060 0.000 2.147 34 K HA -0.084 4.237 4.320 0.002 0.000 0.205 34 K C 1.696 178.318 176.600 0.038 0.000 1.049 34 K CA 1.489 57.804 56.287 0.046 0.000 0.936 34 K CB -0.082 32.458 32.500 0.066 0.000 0.722 34 K HN 0.402 nan 8.250 nan 0.000 0.446 35 V N -2.163 117.793 119.914 0.070 0.000 3.647 35 V HA 0.136 4.257 4.120 0.002 0.000 0.279 35 V C 1.782 177.891 176.094 0.024 0.000 1.314 35 V CA 0.371 62.745 62.300 0.124 0.000 1.125 35 V CB -0.072 31.930 31.823 0.298 0.000 0.907 35 V HN 0.200 nan 8.190 nan 0.000 0.434 36 K N 1.692 121.863 120.400 -0.382 0.000 2.059 36 K HA -0.160 4.162 4.320 0.002 0.000 0.212 36 K C -0.282 176.115 176.600 -0.338 0.000 1.050 36 K CA 2.517 58.238 56.287 -0.944 0.000 0.927 36 K CB -1.171 30.735 32.500 -0.991 0.000 0.714 36 K HN 0.478 nan 8.250 nan 0.000 0.447 37 P HA -0.157 nan 4.420 nan 0.000 0.218 37 P C 1.188 178.519 177.300 0.053 0.000 1.148 37 P CA 0.809 63.872 63.100 -0.062 0.000 0.822 37 P CB 0.026 31.758 31.700 0.053 0.000 0.784 38 L N -1.613 119.655 121.223 0.074 0.000 2.042 38 L HA -0.164 4.178 4.340 0.002 0.000 0.210 38 L C 1.777 178.572 176.870 -0.125 0.000 1.076 38 L CA 1.991 56.815 54.840 -0.026 0.000 0.749 38 L CB -1.173 40.698 42.059 -0.313 0.000 0.893 38 L HN 0.000 nan 8.230 nan 0.000 0.432 39 Y N -1.948 118.434 120.300 0.136 0.000 2.462 39 Y HA 0.096 4.647 4.550 0.002 0.000 0.261 39 Y C 1.992 177.962 175.900 0.116 0.000 1.146 39 Y CA 0.685 58.890 58.100 0.175 0.000 1.283 39 Y CB -0.117 38.505 38.460 0.269 0.000 1.090 39 Y HN 0.336 nan 8.280 nan 0.000 0.526 40 T N -4.387 110.238 114.554 0.119 0.000 2.966 40 T HA 0.190 4.542 4.350 0.002 0.000 0.254 40 T C 1.323 175.979 174.700 -0.073 0.000 0.961 40 T CA -0.020 62.102 62.100 0.036 0.000 0.915 40 T CB 0.374 69.241 68.868 -0.000 0.000 1.186 40 T HN 0.133 nan 8.240 nan 0.000 0.505 41 K N -0.431 119.868 120.400 -0.169 0.000 2.431 41 K HA 0.276 4.597 4.320 0.002 0.000 0.213 41 K C 1.452 177.793 176.600 -0.433 0.000 1.258 41 K CA -0.109 55.966 56.287 -0.353 0.000 0.845 41 K CB 0.081 32.244 32.500 -0.561 0.000 1.498 41 K HN 0.214 nan 8.250 nan 0.000 0.451 42 Y N -0.126 120.012 120.300 -0.269 0.000 2.200 42 Y HA 0.005 4.556 4.550 0.002 0.000 0.290 42 Y C 0.333 175.703 175.900 -0.884 0.000 1.137 42 Y CA 0.871 58.635 58.100 -0.560 0.000 1.163 42 Y CB 0.242 38.344 38.460 -0.595 0.000 0.988 42 Y HN -0.065 nan 8.280 nan 0.000 0.518 43 F N 0.935 120.912 119.950 0.044 0.000 2.810 43 F HA 0.336 4.864 4.527 0.002 0.000 0.373 43 F C -2.598 173.212 175.800 0.016 0.000 1.174 43 F CA -2.769 55.236 58.000 0.009 0.000 1.141 43 F CB 1.117 40.104 39.000 -0.022 0.000 1.420 43 F HN -0.254 nan 8.300 nan 0.000 0.518 44 P HA 0.013 nan 4.420 nan 0.000 0.264 44 P C 0.611 177.988 177.300 0.128 0.000 1.537 44 P CA 0.413 63.567 63.100 0.090 0.000 1.189 44 P CB 0.760 32.476 31.700 0.027 0.000 1.687 45 V N 0.234 120.255 119.914 0.177 0.000 3.548 45 V HA 0.526 4.647 4.120 0.002 0.000 0.279 45 V C 0.714 176.909 176.094 0.169 0.000 1.446 45 V CA 0.181 62.581 62.300 0.166 0.000 1.023 45 V CB -0.028 31.904 31.823 0.182 0.000 0.820 45 V HN 0.308 nan 8.190 nan 0.000 0.438 46 A N 0.865 123.807 122.820 0.205 0.000 2.258 46 A HA 0.578 4.899 4.320 0.002 0.000 0.316 46 A C 0.577 178.240 177.584 0.133 0.000 1.279 46 A CA -0.182 51.975 52.037 0.199 0.000 0.876 46 A CB 0.447 19.625 19.000 0.296 0.000 1.170 46 A HN 0.260 nan 8.150 nan 0.000 0.520 47 D N 0.806 121.258 120.400 0.086 0.000 2.183 47 D HA -0.022 4.619 4.640 0.002 0.000 0.203 47 D C -0.453 175.668 176.300 -0.297 0.000 0.969 47 D CA 1.958 55.894 54.000 -0.107 0.000 0.842 47 D CB 0.049 40.771 40.800 -0.129 0.000 0.957 47 D HN 0.654 nan 8.370 nan 0.000 0.484 48 Y N -1.130 119.234 120.300 0.108 0.000 2.425 48 Y HA 0.413 4.965 4.550 0.002 0.000 0.344 48 Y C -0.792 175.200 175.900 0.154 0.000 0.969 48 Y CA -1.164 57.004 58.100 0.113 0.000 1.052 48 Y CB 1.662 40.165 38.460 0.071 0.000 1.215 48 Y HN -0.297 nan 8.280 nan 0.000 0.451 49 F N 4.404 124.462 119.950 0.181 0.000 2.499 49 F HA 0.669 5.197 4.527 0.002 0.000 0.333 49 F C -1.167 174.706 175.800 0.120 0.000 1.138 49 F CA -0.937 57.136 58.000 0.121 0.000 0.945 49 F CB 0.680 39.729 39.000 0.081 0.000 1.181 49 F HN 0.343 nan 8.300 nan 0.000 0.435 50 I N 5.617 126.106 120.570 -0.135 0.000 2.339 50 I HA 0.230 4.401 4.170 0.002 0.000 0.290 50 I C 0.026 176.141 176.117 -0.004 0.000 0.994 50 I CA -0.427 60.878 61.300 0.007 0.000 1.191 50 I CB 1.654 39.641 38.000 -0.022 0.000 1.343 50 I HN 0.578 nan 8.210 nan 0.000 0.458 51 E N 6.144 126.457 120.200 0.189 0.000 2.422 51 E HA 0.140 4.492 4.350 0.002 0.000 0.267 51 E C -0.665 176.024 176.600 0.149 0.000 1.466 51 E CA 0.066 56.615 56.400 0.249 0.000 1.767 51 E CB 0.097 29.955 29.700 0.262 0.000 1.471 51 E HN 0.557 nan 8.360 nan 0.000 0.446 52 E N 0.195 120.462 120.200 0.113 0.000 2.340 52 E HA 0.152 4.503 4.350 0.002 0.000 0.273 52 E C 0.264 176.997 176.600 0.221 0.000 0.891 52 E CA -0.603 55.870 56.400 0.122 0.000 0.757 52 E CB 1.901 31.633 29.700 0.052 0.000 1.231 52 E HN -0.065 nan 8.360 nan 0.000 0.439 53 K N 1.315 121.871 120.400 0.261 0.000 2.032 53 K HA -0.159 4.162 4.320 0.002 0.000 0.209 53 K C -0.001 176.952 176.600 0.588 0.000 1.048 53 K CA 1.628 58.170 56.287 0.425 0.000 0.927 53 K CB 0.156 32.839 32.500 0.305 0.000 0.712 53 K HN 0.528 nan 8.250 nan 0.000 0.441 54 Y N 0.964 121.365 120.300 0.169 0.000 2.441 54 Y HA 0.294 4.845 4.550 0.002 0.000 0.345 54 Y C -2.768 173.049 175.900 -0.138 0.000 1.129 54 Y CA -2.910 55.188 58.100 -0.005 0.000 1.333 54 Y CB 1.396 39.886 38.460 0.050 0.000 1.104 54 Y HN 0.003 nan 8.280 nan 0.000 0.551 55 P HA 0.148 nan 4.420 nan 0.000 0.231 55 P C 0.582 177.492 177.300 -0.651 0.000 1.811 55 P CA 0.272 63.086 63.100 -0.477 0.000 1.051 55 P CB 0.817 32.332 31.700 -0.307 0.000 1.951 56 E N 1.908 121.558 120.200 -0.917 0.000 2.049 56 E HA -0.262 4.089 4.350 0.002 0.000 0.198 56 E C 1.644 178.032 176.600 -0.352 0.000 1.007 56 E CA 1.413 57.345 56.400 -0.780 0.000 0.809 56 E CB 0.035 29.333 29.700 -0.670 0.000 0.749 56 E HN 0.365 nan 8.360 nan 0.000 0.450 57 E N 0.176 120.218 120.200 -0.263 0.000 2.077 57 E HA -0.244 4.107 4.350 0.002 0.000 0.193 57 E C 2.016 178.528 176.600 -0.147 0.000 0.989 57 E CA 1.447 57.752 56.400 -0.158 0.000 0.800 57 E CB -0.009 29.620 29.700 -0.118 0.000 0.746 57 E HN 0.304 nan 8.360 nan 0.000 0.452 58 E N -0.043 120.053 120.200 -0.174 0.000 2.072 58 E HA -0.176 4.175 4.350 0.002 0.000 0.191 58 E C 2.101 178.599 176.600 -0.171 0.000 0.985 58 E CA 0.791 57.099 56.400 -0.154 0.000 0.801 58 E CB 0.011 29.622 29.700 -0.148 0.000 0.750 58 E HN 0.285 nan 8.360 nan 0.000 0.452 59 L N 0.481 121.577 121.223 -0.211 0.000 2.046 59 L HA -0.201 4.141 4.340 0.002 0.000 0.208 59 L C 2.512 179.320 176.870 -0.104 0.000 1.077 59 L CA 0.811 55.547 54.840 -0.174 0.000 0.747 59 L CB -0.342 41.591 42.059 -0.209 0.000 0.896 59 L HN 0.246 nan 8.230 nan 0.000 0.432 60 L N -0.315 120.851 121.223 -0.094 0.000 2.046 60 L HA -0.254 4.087 4.340 0.002 0.000 0.208 60 L C 2.465 179.304 176.870 -0.050 0.000 1.077 60 L CA 1.480 56.291 54.840 -0.049 0.000 0.747 60 L CB -0.708 41.326 42.059 -0.041 0.000 0.896 60 L HN 0.443 nan 8.230 nan 0.000 0.432 61 N N 0.668 119.325 118.700 -0.072 0.000 2.223 61 N HA -0.164 4.578 4.740 0.002 0.000 0.185 61 N C 1.707 177.170 175.510 -0.079 0.000 1.016 61 N CA 0.950 53.961 53.050 -0.066 0.000 0.863 61 N CB 0.110 38.554 38.487 -0.072 0.000 0.983 61 N HN 0.336 nan 8.380 nan 0.000 0.429 62 L N 0.767 121.921 121.223 -0.115 0.000 2.591 62 L HA 0.104 4.446 4.340 0.002 0.000 0.228 62 L C -0.026 176.797 176.870 -0.077 0.000 1.133 62 L CA -0.021 54.728 54.840 -0.151 0.000 0.880 62 L CB -0.244 41.653 42.059 -0.269 0.000 1.033 62 L HN 0.127 nan 8.230 nan 0.000 0.450 63 N N 0.164 118.842 118.700 -0.037 0.000 2.740 63 N HA -0.165 4.576 4.740 0.002 0.000 0.248 63 N C 0.159 175.686 175.510 0.027 0.000 1.062 63 N CA 0.904 53.958 53.050 0.007 0.000 0.704 63 N CB -1.048 37.452 38.487 0.023 0.000 0.968 63 N HN 0.375 nan 8.380 nan 0.000 0.547 64 A N -0.386 122.440 122.820 0.010 0.000 2.371 64 A HA 0.570 4.891 4.320 0.002 0.000 0.257 64 A C 0.556 178.177 177.584 0.062 0.000 1.089 64 A CA -0.213 51.842 52.037 0.031 0.000 0.794 64 A CB 1.031 20.038 19.000 0.012 0.000 1.029 64 A HN 0.079 nan 8.150 nan 0.000 0.488 65 V N 2.934 122.884 119.914 0.060 0.000 2.417 65 V HA 0.300 4.422 4.120 0.002 0.000 0.291 65 V C -0.134 175.989 176.094 0.049 0.000 1.024 65 V CA -0.506 61.839 62.300 0.075 0.000 0.861 65 V CB 1.656 33.519 31.823 0.066 0.000 0.985 65 V HN 0.644 nan 8.190 nan 0.000 0.436 66 V N 6.090 126.049 119.914 0.075 0.000 2.432 66 V HA 0.271 4.392 4.120 0.002 0.000 0.275 66 V C 0.086 176.085 176.094 -0.158 0.000 1.043 66 V CA -0.347 61.959 62.300 0.011 0.000 0.925 66 V CB 1.708 33.590 31.823 0.098 0.000 0.985 66 V HN 0.611 nan 8.190 nan 0.000 0.466 67 V N 8.932 128.723 119.914 -0.204 0.000 2.385 67 V HA 0.283 4.404 4.120 0.002 0.000 0.269 67 V C -1.943 173.888 176.094 -0.438 0.000 1.043 67 V CA -1.658 60.493 62.300 -0.249 0.000 0.906 67 V CB 1.427 33.133 31.823 -0.195 0.000 0.995 67 V HN 0.757 nan 8.190 nan 0.000 0.467 68 P HA 0.182 nan 4.420 nan 0.000 0.276 68 P C 0.184 177.300 177.300 -0.306 0.000 1.243 68 P CA 0.003 62.671 63.100 -0.720 0.000 0.768 68 P CB 0.779 32.137 31.700 -0.570 0.000 0.856 69 T N -0.419 113.997 114.554 -0.229 0.000 2.754 69 T HA 0.256 4.607 4.350 0.002 0.000 0.286 69 T C 1.736 176.326 174.700 -0.184 0.000 0.997 69 T CA 0.004 62.064 62.100 -0.067 0.000 0.982 69 T CB 0.011 68.917 68.868 0.064 0.000 1.027 69 T HN 0.391 nan 8.240 nan 0.000 0.529 70 G N -0.413 107.985 108.800 -0.670 0.000 2.776 70 G HA2 0.094 4.055 3.960 0.002 0.000 0.209 70 G HA3 0.094 4.055 3.960 0.002 0.000 0.209 70 G C 1.047 175.632 174.900 -0.525 0.000 1.145 70 G CA 0.411 45.063 45.100 -0.747 0.000 0.791 70 G HN 1.018 nan 8.290 nan 0.000 0.530 71 S N -1.253 114.239 115.700 -0.348 0.000 2.846 71 S HA 0.252 4.724 4.470 0.002 0.000 0.249 71 S C 1.240 175.898 174.600 0.097 0.000 1.028 71 S CA -0.552 57.633 58.200 -0.026 0.000 1.043 71 S CB -0.185 63.100 63.200 0.141 0.000 0.990 71 S HN 0.049 nan 8.310 nan 0.000 0.564 72 F N 2.704 122.598 119.950 -0.094 0.000 2.095 72 F HA -0.027 4.502 4.527 0.003 0.000 0.298 72 F C 2.027 177.762 175.800 -0.108 0.000 1.104 72 F CA 1.375 59.312 58.000 -0.105 0.000 1.232 72 F CB -0.543 38.436 39.000 -0.034 0.000 0.987 72 F HN 0.183 nan 8.300 nan 0.000 0.475 73 V N 0.150 120.019 119.914 -0.076 0.000 2.515 73 V HA -0.234 3.887 4.120 0.002 0.000 0.250 73 V C 2.690 178.669 176.094 -0.192 0.000 1.058 73 V CA 1.445 63.642 62.300 -0.172 0.000 1.064 73 V CB -1.514 30.272 31.823 -0.062 0.000 0.675 73 V HN 0.446 nan 8.190 nan 0.000 0.461 74 A N -0.779 121.936 122.820 -0.175 0.000 1.908 74 A HA -0.263 4.058 4.320 0.002 0.000 0.218 74 A C 2.106 179.487 177.584 -0.338 0.000 1.181 74 A CA 1.974 53.861 52.037 -0.250 0.000 0.627 74 A CB -0.685 18.140 19.000 -0.292 0.000 0.818 74 A HN 0.677 nan 8.150 nan 0.000 0.445 75 H N -2.111 116.796 119.070 -0.271 0.000 2.482 75 H HA 0.140 4.697 4.556 0.002 0.000 0.286 75 H C 1.431 176.577 175.328 -0.303 0.000 1.017 75 H CA 1.257 57.112 56.048 -0.321 0.000 1.322 75 H CB 0.256 29.617 29.762 -0.669 0.000 1.426 75 H HN 0.384 nan 8.280 nan 0.000 0.546 76 L N -0.838 120.212 121.223 -0.289 0.000 2.500 76 L HA 0.270 4.611 4.340 0.002 0.000 0.219 76 L C 0.749 177.492 176.870 -0.211 0.000 1.057 76 L CA 0.939 55.609 54.840 -0.284 0.000 0.854 76 L CB 0.473 42.204 42.059 -0.546 0.000 1.078 76 L HN 0.335 nan 8.230 nan 0.000 0.480 77 G N -0.293 108.380 108.800 -0.212 0.000 2.785 77 G HA2 -0.213 3.748 3.960 0.002 0.000 0.686 77 G HA3 -0.213 3.748 3.960 0.002 0.000 0.686 77 G C 0.404 175.207 174.900 -0.162 0.000 1.155 77 G CA -0.151 44.858 45.100 -0.152 0.000 0.760 77 G HN 0.054 nan 8.290 nan 0.000 0.624 78 I N 0.875 121.372 120.570 -0.122 0.000 2.208 78 I HA -0.089 4.082 4.170 0.002 0.000 0.245 78 I C 2.384 178.436 176.117 -0.110 0.000 1.097 78 I CA 2.660 63.895 61.300 -0.109 0.000 1.363 78 I CB -0.077 37.873 38.000 -0.085 0.000 1.051 78 I HN 0.676 nan 8.210 nan 0.000 0.413 79 E N 0.063 120.206 120.200 -0.094 0.000 2.051 79 E HA -0.232 4.119 4.350 0.002 0.000 0.192 79 E C 2.183 178.731 176.600 -0.087 0.000 0.991 79 E CA 1.323 57.675 56.400 -0.079 0.000 0.799 79 E CB -0.759 28.906 29.700 -0.059 0.000 0.748 79 E HN 0.436 nan 8.360 nan 0.000 0.449 80 L N 0.801 121.960 121.223 -0.106 0.000 2.017 80 L HA -0.155 4.186 4.340 0.002 0.000 0.208 80 L C 2.354 179.108 176.870 -0.194 0.000 1.073 80 L CA 1.280 56.046 54.840 -0.124 0.000 0.745 80 L CB -0.469 41.508 42.059 -0.138 0.000 0.894 80 L HN -0.091 nan 8.230 nan 0.000 0.432 81 V N -0.475 119.301 119.914 -0.229 0.000 2.295 81 V HA -0.274 3.848 4.120 0.002 0.000 0.246 81 V C 2.453 178.463 176.094 -0.140 0.000 1.049 81 V CA 1.976 64.160 62.300 -0.193 0.000 1.024 81 V CB -0.697 31.034 31.823 -0.154 0.000 0.648 81 V HN 0.485 nan 8.190 nan 0.000 0.447 82 E N 0.478 120.596 120.200 -0.136 0.000 2.153 82 E HA -0.214 4.137 4.350 0.002 0.000 0.194 82 E C 1.538 178.083 176.600 -0.092 0.000 0.988 82 E CA 1.604 57.924 56.400 -0.132 0.000 0.811 82 E CB -0.208 29.428 29.700 -0.107 0.000 0.746 82 E HN 0.695 nan 8.360 nan 0.000 0.466 83 N N 0.454 119.115 118.700 -0.064 0.000 2.280 83 N HA 0.067 4.808 4.740 0.002 0.000 0.192 83 N C 0.135 175.656 175.510 0.018 0.000 1.109 83 N CA -0.187 52.850 53.050 -0.022 0.000 0.855 83 N CB 0.129 38.608 38.487 -0.013 0.000 0.974 83 N HN 0.187 nan 8.380 nan 0.000 0.482 84 M N -0.447 119.157 119.600 0.007 0.000 2.249 84 M HA 0.117 4.599 4.480 0.002 0.000 0.340 84 M C 0.311 176.697 176.300 0.143 0.000 1.166 84 M CA 0.532 55.891 55.300 0.099 0.000 1.115 84 M CB 0.930 33.529 32.600 -0.002 0.000 1.606 84 M HN -0.116 nan 8.290 nan 0.000 0.448 85 K N 2.143 122.661 120.400 0.197 0.000 2.361 85 K HA 0.194 4.515 4.320 0.002 0.000 0.196 85 K C -0.008 176.680 176.600 0.147 0.000 1.039 85 K CA 0.092 56.460 56.287 0.134 0.000 1.001 85 K CB 0.244 32.801 32.500 0.094 0.000 0.795 85 K HN 0.621 nan 8.250 nan 0.000 0.495 86 V N 4.050 124.093 119.914 0.215 0.000 2.572 86 V HA 0.060 4.181 4.120 0.002 0.000 0.291 86 V C -2.223 173.996 176.094 0.208 0.000 1.039 86 V CA -1.660 60.756 62.300 0.194 0.000 1.055 86 V CB 0.521 32.487 31.823 0.239 0.000 0.969 86 V HN 0.050 nan 8.190 nan 0.000 0.482 87 P HA 0.055 nan 4.420 nan 0.000 0.266 87 P C -1.203 176.258 177.300 0.267 0.000 1.195 87 P CA 0.303 63.526 63.100 0.205 0.000 0.768 87 P CB 0.144 31.945 31.700 0.168 0.000 0.838 88 Y N 3.473 123.854 120.300 0.135 0.000 2.350 88 Y HA 0.495 5.046 4.550 0.002 0.000 0.338 88 Y C -0.992 175.002 175.900 0.157 0.000 0.961 88 Y CA -1.496 56.678 58.100 0.123 0.000 1.100 88 Y CB 0.795 39.306 38.460 0.086 0.000 1.179 88 Y HN 0.200 nan 8.280 nan 0.000 0.454 89 F N 6.838 126.694 119.950 -0.157 0.000 2.438 89 F HA 0.581 5.109 4.527 0.002 0.000 0.360 89 F C 0.385 176.115 175.800 -0.115 0.000 1.118 89 F CA 1.057 59.041 58.000 -0.027 0.000 1.164 89 F CB -0.229 38.735 39.000 -0.060 0.000 1.131 89 F HN 0.797 nan 8.300 nan 0.000 0.527 90 G N 4.322 112.790 108.800 -0.553 0.000 2.384 90 G HA2 -0.081 3.881 3.960 0.002 0.000 0.668 90 G HA3 -0.081 3.881 3.960 0.002 0.000 0.668 90 G C -1.812 172.724 174.900 -0.607 0.000 1.280 90 G CA -1.073 43.483 45.100 -0.906 0.000 0.992 90 G HN 0.827 nan 8.290 nan 0.000 0.512 91 N N 0.230 118.345 118.700 -0.975 0.000 2.457 91 N HA 0.353 5.094 4.740 0.002 0.000 0.250 91 N C 1.332 176.631 175.510 -0.351 0.000 0.982 91 N CA -0.472 52.190 53.050 -0.647 0.000 0.941 91 N CB 1.231 39.219 38.487 -0.832 0.000 1.120 91 N HN 0.610 nan 8.380 nan 0.000 0.505 92 K N 2.193 122.352 120.400 -0.402 0.000 2.113 92 K HA -0.142 4.179 4.320 0.002 0.000 0.208 92 K C 1.381 177.829 176.600 -0.254 0.000 1.047 92 K CA 1.232 57.208 56.287 -0.519 0.000 0.928 92 K CB 0.142 32.354 32.500 -0.480 0.000 0.716 92 K HN 0.513 nan 8.250 nan 0.000 0.446 93 R N 0.439 120.831 120.500 -0.179 0.000 2.159 93 R HA -0.107 4.234 4.340 0.002 0.000 0.237 93 R C 2.102 178.404 176.300 0.004 0.000 1.131 93 R CA 0.945 57.002 56.100 -0.071 0.000 0.982 93 R CB -0.225 30.033 30.300 -0.070 0.000 0.868 93 R HN 0.036 nan 8.270 nan 0.000 0.453 94 V N 1.387 121.241 119.914 -0.101 0.000 2.594 94 V HA -0.224 3.898 4.120 0.002 0.000 0.253 94 V C 2.193 178.348 176.094 0.102 0.000 1.069 94 V CA 1.414 63.683 62.300 -0.052 0.000 1.082 94 V CB -0.419 31.335 31.823 -0.114 0.000 0.680 94 V HN 0.314 nan 8.190 nan 0.000 0.469 95 L N -0.500 120.750 121.223 0.045 0.000 2.042 95 L HA -0.213 4.129 4.340 0.002 0.000 0.210 95 L C 2.800 179.703 176.870 0.055 0.000 1.076 95 L CA 1.814 56.689 54.840 0.057 0.000 0.749 95 L CB -0.626 41.436 42.059 0.006 0.000 0.893 95 L HN 0.239 nan 8.230 nan 0.000 0.432 96 R N -1.106 119.405 120.500 0.019 0.000 2.073 96 R HA -0.154 4.187 4.340 0.002 0.000 0.229 96 R C 2.136 178.395 176.300 -0.068 0.000 1.120 96 R CA 1.624 57.681 56.100 -0.071 0.000 0.967 96 R CB -0.370 29.825 30.300 -0.175 0.000 0.862 96 R HN 0.353 nan 8.270 nan 0.000 0.436 97 W N 1.732 123.006 121.300 -0.043 0.000 2.402 97 W HA -0.142 4.520 4.660 0.002 0.000 0.286 97 W C 2.126 178.778 176.519 0.222 0.000 1.221 97 W CA 1.310 58.657 57.345 0.003 0.000 1.257 97 W CB -0.017 29.297 29.460 -0.244 0.000 1.120 97 W HN 0.295 nan 8.180 nan 0.000 0.551 98 E N -1.325 119.136 120.200 0.436 0.000 2.371 98 E HA -0.015 4.336 4.350 0.002 0.000 0.194 98 E C 1.659 178.365 176.600 0.177 0.000 1.012 98 E CA 1.278 57.892 56.400 0.357 0.000 0.860 98 E CB -0.200 29.689 29.700 0.315 0.000 0.811 98 E HN 0.016 nan 8.360 nan 0.000 0.502 99 S N 0.772 116.538 115.700 0.111 0.000 2.431 99 S HA -0.050 4.421 4.470 0.002 0.000 0.210 99 S C 0.275 174.879 174.600 0.008 0.000 1.013 99 S CA 0.237 58.462 58.200 0.043 0.000 0.920 99 S CB -0.283 62.922 63.200 0.009 0.000 0.882 99 S HN 0.309 nan 8.310 nan 0.000 0.567 100 D N 1.646 122.024 120.400 -0.037 0.000 2.586 100 D HA -0.029 4.612 4.640 0.002 0.000 0.234 100 D C 1.059 177.336 176.300 -0.040 0.000 1.132 100 D CA 0.227 54.182 54.000 -0.074 0.000 0.860 100 D CB 0.449 41.156 40.800 -0.156 0.000 1.159 100 D HN 0.083 nan 8.370 nan 0.000 0.490 101 R N 3.171 123.647 120.500 -0.040 0.000 2.091 101 R HA -0.188 4.153 4.340 0.002 0.000 0.238 101 R C 1.304 177.594 176.300 -0.016 0.000 1.136 101 R CA 1.432 57.519 56.100 -0.021 0.000 0.959 101 R CB 0.020 30.298 30.300 -0.036 0.000 0.856 101 R HN 0.536 nan 8.270 nan 0.000 0.437 102 N N 0.465 119.138 118.700 -0.045 0.000 2.142 102 N HA -0.132 4.609 4.740 0.002 0.000 0.186 102 N C 1.895 177.384 175.510 -0.035 0.000 1.023 102 N CA 1.118 54.141 53.050 -0.044 0.000 0.852 102 N CB -0.170 38.275 38.487 -0.071 0.000 0.998 102 N HN 0.265 nan 8.380 nan 0.000 0.424 103 L N 1.198 122.359 121.223 -0.104 0.000 2.056 103 L HA -0.098 4.243 4.340 0.002 0.000 0.207 103 L C 2.489 179.502 176.870 0.237 0.000 1.078 103 L CA 1.056 55.816 54.840 -0.133 0.000 0.749 103 L CB -0.404 41.333 42.059 -0.536 0.000 0.901 103 L HN 0.219 nan 8.230 nan 0.000 0.433 104 E N 0.636 120.957 120.200 0.202 0.000 2.058 104 E HA -0.298 4.053 4.350 0.002 0.000 0.194 104 E C 2.333 179.055 176.600 0.203 0.000 0.997 104 E CA 1.376 57.939 56.400 0.272 0.000 0.801 104 E CB 0.062 29.849 29.700 0.147 0.000 0.746 104 E HN 0.257 nan 8.360 nan 0.000 0.450 105 R N 0.896 121.466 120.500 0.116 0.000 2.081 105 R HA -0.175 4.166 4.340 0.002 0.000 0.235 105 R C 2.431 178.799 176.300 0.114 0.000 1.131 105 R CA 1.968 58.113 56.100 0.074 0.000 0.960 105 R CB -0.136 30.183 30.300 0.031 0.000 0.856 105 R HN 0.003 nan 8.270 nan 0.000 0.436 106 K N -0.574 119.928 120.400 0.169 0.000 2.057 106 K HA -0.210 4.112 4.320 0.002 0.000 0.207 106 K C 1.887 178.660 176.600 0.289 0.000 1.049 106 K CA 1.540 57.951 56.287 0.207 0.000 0.931 106 K CB -0.370 32.278 32.500 0.247 0.000 0.714 106 K HN 0.283 nan 8.250 nan 0.000 0.440 107 W N 1.496 122.886 121.300 0.150 0.000 2.354 107 W HA -0.184 4.477 4.660 0.002 0.000 0.315 107 W C 1.522 178.027 176.519 -0.023 0.000 1.206 107 W CA 1.081 58.453 57.345 0.044 0.000 1.290 107 W CB -0.754 28.753 29.460 0.077 0.000 1.152 107 W HN 0.092 nan 8.180 nan 0.000 0.489 108 L N 1.050 122.341 121.223 0.112 0.000 2.141 108 L HA -0.138 4.203 4.340 0.002 0.000 0.209 108 L C 2.563 179.419 176.870 -0.024 0.000 1.094 108 L CA 1.940 56.734 54.840 -0.077 0.000 0.763 108 L CB -1.275 40.711 42.059 -0.123 0.000 0.908 108 L HN -0.045 nan 8.230 nan 0.000 0.437 109 K N 0.015 120.432 120.400 0.029 0.000 2.031 109 K HA -0.222 4.099 4.320 0.002 0.000 0.205 109 K C 2.254 178.868 176.600 0.023 0.000 1.049 109 K CA 1.326 57.622 56.287 0.015 0.000 0.939 109 K CB 0.010 32.523 32.500 0.023 0.000 0.717 109 K HN 0.112 nan 8.250 nan 0.000 0.438 110 K N 0.090 120.527 120.400 0.061 0.000 2.097 110 K HA -0.091 4.231 4.320 0.002 0.000 0.206 110 K C 1.526 178.144 176.600 0.031 0.000 1.049 110 K CA 1.341 57.656 56.287 0.047 0.000 0.933 110 K CB -0.117 32.418 32.500 0.058 0.000 0.717 110 K HN 0.222 nan 8.250 nan 0.000 0.442 111 A N 0.296 123.141 122.820 0.041 0.000 2.238 111 A HA 0.198 4.520 4.320 0.002 0.000 0.208 111 A C 1.058 178.623 177.584 -0.032 0.000 1.177 111 A CA 0.610 52.646 52.037 -0.002 0.000 0.804 111 A CB -0.552 18.425 19.000 -0.039 0.000 0.823 111 A HN 0.510 nan 8.150 nan 0.000 0.482 112 G N 0.004 108.787 108.800 -0.028 0.000 2.323 112 G HA2 -0.206 3.755 3.960 0.002 0.000 0.292 112 G HA3 -0.206 3.755 3.960 0.002 0.000 0.292 112 G C -0.104 174.761 174.900 -0.057 0.000 1.040 112 G CA 0.379 45.458 45.100 -0.036 0.000 0.942 112 G HN 0.332 nan 8.290 nan 0.000 0.506 113 I N -0.020 120.499 120.570 -0.085 0.000 2.331 113 I HA 0.334 4.505 4.170 0.002 0.000 0.292 113 I C 0.948 176.979 176.117 -0.142 0.000 0.998 113 I CA -1.449 59.773 61.300 -0.129 0.000 1.267 113 I CB 1.386 39.278 38.000 -0.179 0.000 1.386 113 I HN 0.275 nan 8.210 nan 0.000 0.476 114 R N 6.446 126.847 120.500 -0.165 0.000 2.458 114 R HA 0.340 4.682 4.340 0.002 0.000 0.303 114 R C -0.893 175.278 176.300 -0.213 0.000 1.013 114 R CA 0.074 56.073 56.100 -0.169 0.000 1.026 114 R CB 0.073 30.270 30.300 -0.172 0.000 0.948 114 R HN 0.523 nan 8.270 nan 0.000 0.417 115 V N 2.077 121.906 119.914 -0.141 0.000 3.078 115 V HA 0.742 4.864 4.120 0.002 0.000 0.311 115 V C -2.553 173.513 176.094 -0.046 0.000 1.138 115 V CA -2.922 59.316 62.300 -0.104 0.000 1.007 115 V CB 1.984 33.761 31.823 -0.077 0.000 1.045 115 V HN 0.698 nan 8.190 nan 0.000 0.432 116 P HA 0.188 nan 4.420 nan 0.000 0.267 116 P C -0.322 176.976 177.300 -0.003 0.000 1.205 116 P CA 0.200 63.321 63.100 0.035 0.000 0.765 116 P CB 0.304 32.048 31.700 0.072 0.000 0.828 117 E N 2.357 122.549 120.200 -0.013 0.000 2.414 117 E HA 0.111 4.463 4.350 0.002 0.000 0.263 117 E C -0.822 175.726 176.600 -0.086 0.000 1.000 117 E CA -0.321 56.020 56.400 -0.098 0.000 0.914 117 E CB 0.465 30.059 29.700 -0.177 0.000 0.948 117 E HN 0.110 nan 8.360 nan 0.000 0.444 118 V N 5.449 125.275 119.914 -0.145 0.000 2.481 118 V HA 0.185 4.306 4.120 0.002 0.000 0.286 118 V C -0.818 175.160 176.094 -0.194 0.000 1.042 118 V CA -0.400 61.853 62.300 -0.079 0.000 0.928 118 V CB 0.779 32.568 31.823 -0.058 0.000 0.986 118 V HN 0.573 nan 8.190 nan 0.000 0.462 119 Y N 2.733 122.978 120.300 -0.091 0.000 2.331 119 Y HA 0.365 4.917 4.550 0.002 0.000 0.338 119 Y C 1.254 177.088 175.900 -0.110 0.000 0.976 119 Y CA -0.492 57.545 58.100 -0.105 0.000 1.137 119 Y CB 1.600 39.973 38.460 -0.144 0.000 1.172 119 Y HN 0.585 nan 8.280 nan 0.000 0.478 120 E N 0.862 121.076 120.200 0.022 0.000 2.250 120 E HA -0.064 4.287 4.350 0.002 0.000 0.192 120 E C -0.306 176.293 176.600 -0.002 0.000 0.986 120 E CA 0.746 57.147 56.400 0.001 0.000 0.849 120 E CB 0.360 30.055 29.700 -0.009 0.000 0.797 120 E HN 0.539 nan 8.360 nan 0.000 0.482 121 D N -0.245 120.161 120.400 0.010 0.000 2.492 121 D HA 0.171 4.813 4.640 0.002 0.000 0.248 121 D C -2.090 174.156 176.300 -0.089 0.000 1.101 121 D CA -2.440 51.557 54.000 -0.005 0.000 0.840 121 D CB 2.084 42.908 40.800 0.040 0.000 1.209 121 D HN -0.297 nan 8.370 nan 0.000 0.524 122 P HA -0.069 nan 4.420 nan 0.000 0.219 122 P C 0.479 177.621 177.300 -0.264 0.000 1.146 122 P CA 0.765 63.474 63.100 -0.651 0.000 0.808 122 P CB 0.406 31.291 31.700 -1.357 0.000 0.779 123 D N -0.952 119.466 120.400 0.030 0.000 2.371 123 D HA -0.089 4.553 4.640 0.002 0.000 0.221 123 D C 0.867 177.203 176.300 0.060 0.000 0.986 123 D CA 0.866 54.941 54.000 0.124 0.000 0.899 123 D CB -0.406 40.505 40.800 0.184 0.000 0.902 123 D HN 0.204 nan 8.370 nan 0.000 0.530 124 D N -0.047 120.379 120.400 0.043 0.000 2.339 124 D HA 0.077 4.718 4.640 0.002 0.000 0.217 124 D C 0.738 177.107 176.300 0.115 0.000 1.050 124 D CA -0.125 53.940 54.000 0.108 0.000 0.856 124 D CB 0.589 41.492 40.800 0.173 0.000 0.922 124 D HN 0.262 nan 8.370 nan 0.000 0.518 125 I N 2.344 122.852 120.570 -0.104 0.000 2.662 125 I HA -0.081 4.091 4.170 0.002 0.000 0.285 125 I C 1.631 177.688 176.117 -0.100 0.000 1.161 125 I CA 0.473 61.584 61.300 -0.316 0.000 1.415 125 I CB 0.672 38.426 38.000 -0.410 0.000 1.385 125 I HN -0.077 nan 8.210 nan 0.000 0.552 126 E N 7.453 127.630 120.200 -0.038 0.000 2.606 126 E HA 0.102 4.454 4.350 0.002 0.000 0.224 126 E C -0.421 176.194 176.600 0.025 0.000 0.930 126 E CA -0.148 56.269 56.400 0.027 0.000 1.125 126 E CB 0.519 30.267 29.700 0.080 0.000 1.123 126 E HN 0.732 nan 8.360 nan 0.000 0.522 127 K N 0.095 120.493 120.400 -0.004 0.000 2.533 127 K HA 0.648 4.969 4.320 0.002 0.000 0.272 127 K C -3.108 173.479 176.600 -0.022 0.000 0.985 127 K CA -2.304 53.995 56.287 0.021 0.000 0.876 127 K CB 1.491 34.036 32.500 0.075 0.000 1.452 127 K HN -0.351 nan 8.250 nan 0.000 0.439 128 P HA -0.067 nan 4.420 nan 0.000 0.264 128 P C -0.701 176.610 177.300 0.019 0.000 1.183 128 P CA -0.360 62.753 63.100 0.021 0.000 0.763 128 P CB 0.567 32.320 31.700 0.089 0.000 0.807 129 V N 1.803 121.674 119.914 -0.071 0.000 2.960 129 V HA 0.582 4.704 4.120 0.002 0.000 0.315 129 V C -0.383 175.651 176.094 -0.101 0.000 1.087 129 V CA -1.205 61.037 62.300 -0.097 0.000 0.982 129 V CB 2.253 33.899 31.823 -0.294 0.000 1.039 129 V HN 0.407 nan 8.190 nan 0.000 0.437 130 I N 2.615 123.134 120.570 -0.086 0.000 2.359 130 I HA 0.623 4.795 4.170 0.002 0.000 0.294 130 I C -0.747 175.163 176.117 -0.344 0.000 0.987 130 I CA -0.655 60.530 61.300 -0.192 0.000 1.225 130 I CB 1.531 39.479 38.000 -0.086 0.000 1.366 130 I HN 0.615 nan 8.210 nan 0.000 0.466 131 V N 7.712 127.293 119.914 -0.555 0.000 2.398 131 V HA 0.361 4.482 4.120 0.002 0.000 0.286 131 V C -0.267 175.382 176.094 -0.741 0.000 1.026 131 V CA -0.674 61.219 62.300 -0.678 0.000 0.868 131 V CB 1.326 32.505 31.823 -1.074 0.000 0.982 131 V HN 0.621 nan 8.190 nan 0.000 0.443 132 K N 5.991 126.015 120.400 -0.627 0.000 2.478 132 K HA 0.409 4.730 4.320 0.002 0.000 0.236 132 K C -2.839 173.482 176.600 -0.465 0.000 1.021 132 K CA -1.650 54.210 56.287 -0.711 0.000 1.010 132 K CB 1.635 33.643 32.500 -0.821 0.000 1.331 132 K HN 0.390 nan 8.250 nan 0.000 0.470 133 P HA 0.075 nan 4.420 nan 0.000 0.275 133 P C -0.690 176.518 177.300 -0.153 0.000 1.227 133 P CA -0.026 62.945 63.100 -0.216 0.000 0.781 133 P CB 0.694 32.418 31.700 0.039 0.000 0.906 140 K N 1.811 121.975 120.400 -0.394 0.000 2.395 140 K HA 0.454 4.775 4.320 0.002 0.000 0.283 140 K C 1.376 178.003 176.600 0.045 0.000 1.068 140 K CA 1.001 57.226 56.287 -0.103 0.000 1.039 140 K CB -0.068 32.431 32.500 -0.001 0.000 0.924 140 K HN 1.063 nan 8.250 nan 0.000 0.468 141 G N 3.497 112.323 108.800 0.042 0.000 2.160 141 G HA2 -0.277 3.684 3.960 0.002 0.000 0.251 141 G HA3 -0.277 3.684 3.960 0.002 0.000 0.251 141 G C -0.390 174.690 174.900 0.300 0.000 1.008 141 G CA 0.114 45.290 45.100 0.126 0.000 0.724 141 G HN 0.505 nan 8.290 nan 0.000 0.514 142 Y N 0.008 120.332 120.300 0.038 0.000 2.610 142 Y HA 0.496 5.047 4.550 0.002 0.000 0.332 142 Y C 0.917 176.844 175.900 0.045 0.000 1.201 142 Y CA -0.812 57.273 58.100 -0.025 0.000 1.465 142 Y CB -0.135 38.311 38.460 -0.023 0.000 1.283 142 Y HN 0.443 nan 8.280 nan 0.000 0.563 143 F N 0.216 120.187 119.950 0.034 0.000 2.662 143 F HA 0.762 5.290 4.527 0.002 0.000 0.312 143 F C -1.858 173.916 175.800 -0.044 0.000 1.113 143 F CA -1.690 56.288 58.000 -0.037 0.000 0.951 143 F CB 0.879 39.826 39.000 -0.089 0.000 1.344 143 F HN 0.140 nan 8.300 nan 0.000 0.462 144 L N 2.218 123.514 121.223 0.121 0.000 2.343 144 L HA 0.866 5.207 4.340 0.002 0.000 0.275 144 L C -0.115 176.842 176.870 0.145 0.000 1.056 144 L CA -1.111 53.709 54.840 -0.033 0.000 0.804 144 L CB 1.561 43.502 42.059 -0.197 0.000 1.203 144 L HN 0.970 nan 8.230 nan 0.000 0.440 145 A N 1.801 124.652 122.820 0.051 0.000 2.414 145 A HA 0.528 4.849 4.320 0.002 0.000 0.306 145 A C 0.028 177.622 177.584 0.018 0.000 1.054 145 A CA -0.657 51.444 52.037 0.105 0.000 0.724 145 A CB 1.599 20.723 19.000 0.207 0.000 1.267 145 A HN 0.845 nan 8.150 nan 0.000 0.418 146 K N 0.209 120.628 120.400 0.031 0.000 2.211 146 K HA 0.155 4.477 4.320 0.002 0.000 0.201 146 K C -0.400 176.200 176.600 -0.001 0.000 1.052 146 K CA 1.430 57.724 56.287 0.011 0.000 0.973 146 K CB 0.126 32.641 32.500 0.025 0.000 0.766 146 K HN 0.914 nan 8.250 nan 0.000 0.466 147 D N -3.076 117.332 120.400 0.013 0.000 2.713 147 D HA 0.089 4.730 4.640 0.002 0.000 0.306 147 D C -2.619 173.708 176.300 0.044 0.000 1.299 147 D CA -1.483 52.523 54.000 0.009 0.000 0.823 147 D CB 0.872 41.691 40.800 0.032 0.000 1.353 147 D HN -0.374 nan 8.370 nan 0.000 0.447 148 P HA -0.118 nan 4.420 nan 0.000 0.215 148 P C 0.749 178.230 177.300 0.301 0.000 1.153 148 P CA 1.555 64.743 63.100 0.146 0.000 0.853 148 P CB 0.186 32.002 31.700 0.193 0.000 0.788 149 E N -0.665 119.674 120.200 0.231 0.000 2.051 149 E HA -0.197 4.155 4.350 0.002 0.000 0.192 149 E C 1.848 178.553 176.600 0.175 0.000 0.991 149 E CA 1.378 57.911 56.400 0.221 0.000 0.799 149 E CB -1.088 28.689 29.700 0.127 0.000 0.748 149 E HN 0.258 nan 8.360 nan 0.000 0.449 150 D N -0.695 119.776 120.400 0.120 0.000 2.117 150 D HA -0.171 4.470 4.640 0.002 0.000 0.197 150 D C 1.612 177.953 176.300 0.069 0.000 0.987 150 D CA 0.743 54.787 54.000 0.074 0.000 0.829 150 D CB -0.174 40.666 40.800 0.066 0.000 0.961 150 D HN 0.163 nan 8.370 nan 0.000 0.460 151 F N -0.502 119.417 119.950 -0.052 0.000 2.069 151 F HA -0.138 4.390 4.527 0.002 0.000 0.298 151 F C 1.784 177.479 175.800 -0.175 0.000 1.113 151 F CA 1.698 59.609 58.000 -0.148 0.000 1.214 151 F CB -0.592 38.182 39.000 -0.376 0.000 0.978 151 F HN 0.053 nan 8.300 nan 0.000 0.474 152 W N 0.687 122.053 121.300 0.110 0.000 2.388 152 W HA -0.053 4.608 4.660 0.002 0.000 0.294 152 W C 2.629 179.051 176.519 -0.162 0.000 1.212 152 W CA 1.029 58.361 57.345 -0.021 0.000 1.271 152 W CB -0.426 29.098 29.460 0.107 0.000 1.126 152 W HN -0.154 nan 8.180 nan 0.000 0.535 153 R N 0.643 121.173 120.500 0.049 0.000 2.091 153 R HA -0.155 4.186 4.340 0.002 0.000 0.238 153 R C 1.920 178.033 176.300 -0.312 0.000 1.136 153 R CA 1.611 57.651 56.100 -0.099 0.000 0.959 153 R CB -0.427 29.820 30.300 -0.089 0.000 0.856 153 R HN 0.212 nan 8.270 nan 0.000 0.437 154 K N 0.035 120.183 120.400 -0.421 0.000 2.155 154 K HA 0.008 4.329 4.320 0.002 0.000 0.203 154 K C 2.102 178.263 176.600 -0.731 0.000 1.052 154 K CA 1.003 56.815 56.287 -0.792 0.000 0.948 154 K CB -0.024 32.110 32.500 -0.611 0.000 0.728 154 K HN 0.122 nan 8.250 nan 0.000 0.448 155 A N 1.564 124.056 122.820 -0.547 0.000 1.933 155 A HA -0.243 4.079 4.320 0.002 0.000 0.218 155 A C 2.071 179.544 177.584 -0.186 0.000 1.175 155 A CA 1.687 53.501 52.037 -0.372 0.000 0.628 155 A CB -0.383 18.340 19.000 -0.462 0.000 0.814 155 A HN 0.398 nan 8.150 nan 0.000 0.444 156 E N -0.256 119.843 120.200 -0.168 0.000 2.028 156 E HA -0.220 4.132 4.350 0.002 0.000 0.191 156 E C 2.104 178.585 176.600 -0.198 0.000 0.988 156 E CA 1.465 57.793 56.400 -0.120 0.000 0.799 156 E CB -0.149 29.500 29.700 -0.084 0.000 0.755 156 E HN 0.604 nan 8.360 nan 0.000 0.447 157 K N -0.710 119.463 120.400 -0.378 0.000 2.025 157 K HA -0.129 4.192 4.320 0.002 0.000 0.207 157 K C 1.750 178.156 176.600 -0.323 0.000 1.049 157 K CA 1.567 57.586 56.287 -0.447 0.000 0.933 157 K CB -0.082 31.973 32.500 -0.741 0.000 0.714 157 K HN 0.105 nan 8.250 nan 0.000 0.438 158 F N 0.080 119.877 119.950 -0.255 0.000 2.446 158 F HA 0.155 4.683 4.527 0.002 0.000 0.292 158 F C 1.588 177.309 175.800 -0.131 0.000 1.096 158 F CA 0.428 58.281 58.000 -0.245 0.000 1.438 158 F CB 0.082 38.800 39.000 -0.469 0.000 1.107 158 F HN -0.063 nan 8.300 nan 0.000 0.546 159 L N -1.352 119.893 121.223 0.036 0.000 2.858 159 L HA 0.406 4.747 4.340 0.002 0.000 0.251 159 L C 1.515 178.405 176.870 0.033 0.000 1.149 159 L CA 0.463 55.336 54.840 0.056 0.000 0.955 159 L CB 0.131 42.234 42.059 0.072 0.000 1.289 159 L HN 0.251 nan 8.230 nan 0.000 0.542 160 G N 1.202 110.002 108.800 0.001 0.000 2.153 160 G HA2 -0.243 3.718 3.960 0.002 0.000 0.252 160 G HA3 -0.243 3.718 3.960 0.002 0.000 0.252 160 G C 0.226 175.138 174.900 0.020 0.000 0.994 160 G CA -0.241 44.861 45.100 0.004 0.000 0.698 160 G HN 0.161 nan 8.290 nan 0.000 0.521 161 I N 0.447 121.039 120.570 0.036 0.000 2.379 161 I HA 0.234 4.405 4.170 0.002 0.000 0.290 161 I C 1.176 177.339 176.117 0.076 0.000 1.063 161 I CA 0.370 61.724 61.300 0.089 0.000 1.351 161 I CB 1.033 39.141 38.000 0.179 0.000 1.410 161 I HN 0.144 nan 8.210 nan 0.000 0.505 162 K N 5.739 126.167 120.400 0.046 0.000 2.373 162 K HA 0.281 4.603 4.320 0.002 0.000 0.200 162 K C 0.116 176.702 176.600 -0.023 0.000 1.054 162 K CA -0.015 56.277 56.287 0.008 0.000 1.065 162 K CB 0.871 33.368 32.500 -0.005 0.000 0.886 162 K HN 0.493 nan 8.250 nan 0.000 0.546 163 R N 0.171 120.663 120.500 -0.013 0.000 2.651 163 R HA 0.292 4.633 4.340 0.002 0.000 0.278 163 R C 0.151 176.408 176.300 -0.071 0.000 1.010 163 R CA -0.628 55.431 56.100 -0.069 0.000 0.896 163 R CB 1.542 31.818 30.300 -0.039 0.000 1.211 163 R HN -0.154 nan 8.270 nan 0.000 0.456 164 K N 1.622 121.887 120.400 -0.225 0.000 2.147 164 K HA -0.170 4.151 4.320 0.002 0.000 0.205 164 K C 1.469 178.098 176.600 0.048 0.000 1.049 164 K CA 1.540 57.677 56.287 -0.251 0.000 0.936 164 K CB 0.242 32.464 32.500 -0.464 0.000 0.722 164 K HN 0.614 nan 8.250 nan 0.000 0.446 165 E N 0.939 121.148 120.200 0.014 0.000 2.338 165 E HA -0.191 4.160 4.350 0.002 0.000 0.197 165 E C 0.453 177.102 176.600 0.081 0.000 1.007 165 E CA 1.097 57.528 56.400 0.051 0.000 0.849 165 E CB -0.036 29.676 29.700 0.020 0.000 0.774 165 E HN 0.244 nan 8.360 nan 0.000 0.506 166 D N 0.785 121.242 120.400 0.095 0.000 2.349 166 D HA 0.057 4.698 4.640 0.002 0.000 0.215 166 D C 0.400 176.785 176.300 0.142 0.000 1.016 166 D CA -0.059 54.001 54.000 0.100 0.000 0.870 166 D CB -0.015 40.833 40.800 0.079 0.000 0.917 166 D HN 0.141 nan 8.370 nan 0.000 0.524 167 L N 1.940 123.293 121.223 0.217 0.000 2.462 167 L HA 0.123 4.464 4.340 0.002 0.000 0.272 167 L C 0.232 177.199 176.870 0.161 0.000 1.166 167 L CA 0.493 55.476 54.840 0.239 0.000 0.880 167 L CB -0.031 42.261 42.059 0.388 0.000 1.142 167 L HN -0.040 nan 8.230 nan 0.000 0.473 168 K N 2.318 122.792 120.400 0.123 0.000 2.548 168 K HA 0.500 4.821 4.320 0.002 0.000 0.282 168 K C -0.637 176.008 176.600 0.076 0.000 1.006 168 K CA -0.924 55.420 56.287 0.095 0.000 0.892 168 K CB 0.982 33.533 32.500 0.084 0.000 1.499 168 K HN 0.374 nan 8.250 nan 0.000 0.433 169 N N 0.035 118.788 118.700 0.088 0.000 2.738 169 N HA -0.185 4.556 4.740 0.002 0.000 0.249 169 N C -0.836 174.631 175.510 -0.071 0.000 1.047 169 N CA 1.646 54.771 53.050 0.126 0.000 0.707 169 N CB -1.694 36.872 38.487 0.132 0.000 0.937 169 N HN 0.660 nan 8.380 nan 0.000 0.545 170 I N -3.863 116.646 120.570 -0.102 0.000 2.865 170 I HA 0.501 4.672 4.170 0.002 0.000 0.302 170 I C -0.466 175.569 176.117 -0.137 0.000 1.140 170 I CA -0.987 60.127 61.300 -0.310 0.000 1.021 170 I CB 2.107 40.021 38.000 -0.143 0.000 1.233 170 I HN -0.143 nan 8.210 nan 0.000 0.427 171 Q N 4.369 124.053 119.800 -0.193 0.000 2.309 171 Q HA 0.703 5.044 4.340 0.002 0.000 0.264 171 Q C -1.316 174.586 176.000 -0.164 0.000 1.008 171 Q CA -0.764 54.995 55.803 -0.072 0.000 0.853 171 Q CB 3.147 31.883 28.738 -0.002 0.000 1.314 171 Q HN 0.602 nan 8.270 nan 0.000 0.448 172 I N 2.291 122.792 120.570 -0.115 0.000 2.447 172 I HA 0.314 4.485 4.170 0.002 0.000 0.287 172 I C -0.644 175.461 176.117 -0.020 0.000 1.023 172 I CA -0.494 60.724 61.300 -0.138 0.000 1.083 172 I CB 1.722 39.602 38.000 -0.200 0.000 1.245 172 I HN 0.447 nan 8.210 nan 0.000 0.434 173 Q N 4.291 124.066 119.800 -0.042 0.000 2.423 173 Q HA 0.325 4.666 4.340 0.002 0.000 0.278 173 Q C -0.751 175.308 176.000 0.098 0.000 1.097 173 Q CA -0.974 54.863 55.803 0.057 0.000 0.809 173 Q CB 3.006 31.720 28.738 -0.041 0.000 1.391 173 Q HN 0.526 nan 8.270 nan 0.000 0.428 174 E N 1.646 121.980 120.200 0.223 0.000 2.558 174 E HA -0.139 4.212 4.350 0.002 0.000 0.255 174 E C -1.330 175.350 176.600 0.134 0.000 0.968 174 E CA 0.144 56.668 56.400 0.206 0.000 0.939 174 E CB 0.441 30.256 29.700 0.193 0.000 0.921 174 E HN 0.484 nan 8.360 nan 0.000 0.477 175 Y N 4.844 125.150 120.300 0.010 0.000 2.393 175 Y HA 0.311 4.862 4.550 0.002 0.000 0.338 175 Y C -1.069 174.867 175.900 0.060 0.000 1.029 175 Y CA -0.487 57.618 58.100 0.009 0.000 1.239 175 Y CB 0.768 39.226 38.460 -0.004 0.000 1.170 175 Y HN 0.221 nan 8.280 nan 0.000 0.515 176 V N 8.836 128.464 119.914 -0.477 0.000 2.376 176 V HA 0.233 4.354 4.120 0.002 0.000 0.287 176 V C -0.874 174.922 176.094 -0.496 0.000 1.015 176 V CA -0.915 61.178 62.300 -0.345 0.000 0.834 176 V CB 1.202 32.999 31.823 -0.042 0.000 1.001 176 V HN 0.667 nan 8.190 nan 0.000 0.428 177 L N 5.404 126.339 121.223 -0.481 0.000 2.265 177 L HA 0.930 5.271 4.340 0.002 0.000 0.288 177 L C 0.375 177.210 176.870 -0.057 0.000 1.058 177 L CA 0.783 55.470 54.840 -0.255 0.000 0.809 177 L CB 0.634 42.638 42.059 -0.092 0.000 1.179 177 L HN 0.768 nan 8.230 nan 0.000 0.429 178 G N 3.357 112.162 108.800 0.009 0.000 2.550 178 G HA2 0.512 4.473 3.960 0.002 0.000 0.293 178 G HA3 0.512 4.473 3.960 0.002 0.000 0.293 178 G C -1.457 173.498 174.900 0.093 0.000 1.402 178 G CA -0.160 44.972 45.100 0.052 0.000 0.784 178 G HN 0.790 nan 8.290 nan 0.000 0.482 179 V N -1.245 118.740 119.914 0.117 0.000 2.546 179 V HA 0.639 4.760 4.120 0.002 0.000 0.284 179 V C -2.432 173.736 176.094 0.124 0.000 1.050 179 V CA -2.239 60.139 62.300 0.129 0.000 0.981 179 V CB 1.121 33.016 31.823 0.118 0.000 0.990 179 V HN 0.460 nan 8.190 nan 0.000 0.474 180 P HA 0.294 nan 4.420 nan 0.000 0.267 180 P C -0.453 176.882 177.300 0.057 0.000 1.205 180 P CA 0.230 63.382 63.100 0.086 0.000 0.765 180 P CB 0.820 32.695 31.700 0.291 0.000 0.828 181 V N 1.728 121.544 119.914 -0.163 0.000 2.925 181 V HA 0.607 4.728 4.120 0.002 0.000 0.311 181 V C -1.558 174.317 176.094 -0.366 0.000 1.104 181 V CA -0.890 61.364 62.300 -0.078 0.000 0.954 181 V CB 2.118 33.972 31.823 0.052 0.000 1.022 181 V HN 0.309 nan 8.190 nan 0.000 0.427 182 Y N 2.920 123.255 120.300 0.058 0.000 2.609 182 Y HA 0.582 5.133 4.550 0.002 0.000 0.350 182 Y C -2.804 172.987 175.900 -0.182 0.000 1.050 182 Y CA -2.406 55.738 58.100 0.073 0.000 1.290 182 Y CB 1.883 40.461 38.460 0.198 0.000 1.094 182 Y HN 0.494 nan 8.280 nan 0.000 0.583 183 P HA 0.156 nan 4.420 nan 0.000 0.276 183 P C -0.864 176.149 177.300 -0.478 0.000 1.230 183 P CA 0.020 62.817 63.100 -0.505 0.000 0.776 183 P CB 0.435 31.781 31.700 -0.589 0.000 0.888 184 H N 1.837 120.647 119.070 -0.434 0.000 2.504 184 H HA 0.407 4.965 4.556 0.002 0.000 0.322 184 H C -0.437 174.609 175.328 -0.470 0.000 1.055 184 H CA -0.506 55.366 56.048 -0.293 0.000 1.231 184 H CB 0.553 30.265 29.762 -0.084 0.000 1.417 184 H HN 0.414 nan 8.280 nan 0.000 0.472 185 Y N 1.500 121.663 120.300 -0.229 0.000 2.567 185 Y HA 0.398 4.949 4.550 0.002 0.000 0.333 185 Y C -0.679 175.164 175.900 -0.095 0.000 1.106 185 Y CA -1.198 56.685 58.100 -0.361 0.000 1.157 185 Y CB 1.563 39.382 38.460 -1.068 0.000 1.277 185 Y HN 0.521 nan 8.280 nan 0.000 0.490 186 F N 1.708 121.737 119.950 0.131 0.000 2.585 186 F HA 0.394 4.922 4.527 0.002 0.000 0.319 186 F C -1.875 174.151 175.800 0.376 0.000 1.165 186 F CA -1.157 56.996 58.000 0.256 0.000 0.949 186 F CB 0.913 40.024 39.000 0.187 0.000 1.218 186 F HN 0.449 nan 8.300 nan 0.000 0.453 187 Y N 5.069 125.346 120.300 -0.038 0.000 2.353 187 Y HA 0.442 4.993 4.550 0.002 0.000 0.340 187 Y C -0.190 175.657 175.900 -0.087 0.000 0.972 187 Y CA -0.397 57.756 58.100 0.087 0.000 1.157 187 Y CB 1.260 39.841 38.460 0.202 0.000 1.157 187 Y HN 0.536 nan 8.280 nan 0.000 0.495 188 S N 6.047 121.530 115.700 -0.362 0.000 2.439 188 S HA 0.151 4.623 4.470 0.002 0.000 0.282 188 S C 1.145 175.521 174.600 -0.375 0.000 1.170 188 S CA -0.519 57.626 58.200 -0.092 0.000 1.054 188 S CB 0.500 63.779 63.200 0.131 0.000 0.956 188 S HN 0.962 nan 8.310 nan 0.000 0.490 189 K N 4.039 124.371 120.400 -0.112 0.000 2.155 189 K HA -0.014 4.307 4.320 0.002 0.000 0.203 189 K C 1.622 178.154 176.600 -0.114 0.000 1.052 189 K CA 1.171 57.380 56.287 -0.129 0.000 0.948 189 K CB -0.136 32.124 32.500 -0.400 0.000 0.728 189 K HN 0.600 nan 8.250 nan 0.000 0.448 190 V N 1.284 121.168 119.914 -0.049 0.000 2.287 190 V HA -0.230 3.891 4.120 0.002 0.000 0.248 190 V C 2.052 178.134 176.094 -0.021 0.000 1.053 190 V CA 1.916 64.207 62.300 -0.014 0.000 1.027 190 V CB -0.380 31.473 31.823 0.049 0.000 0.646 190 V HN 0.323 nan 8.190 nan 0.000 0.447 191 R N -0.961 119.521 120.500 -0.031 0.000 2.312 191 R HA 0.162 4.504 4.340 0.002 0.000 0.205 191 R C 0.328 176.588 176.300 -0.067 0.000 0.904 191 R CA -0.025 56.056 56.100 -0.032 0.000 1.052 191 R CB 0.155 30.452 30.300 -0.005 0.000 1.014 191 R HN 0.504 nan 8.270 nan 0.000 0.503 192 E N 1.133 121.253 120.200 -0.134 0.000 2.297 192 E HA -0.224 4.128 4.350 0.002 0.000 0.228 192 E C -1.030 175.514 176.600 -0.093 0.000 1.213 192 E CA 0.833 57.181 56.400 -0.088 0.000 0.712 192 E CB -0.976 28.752 29.700 0.047 0.000 1.202 192 E HN 0.456 nan 8.360 nan 0.000 0.376 193 E N -0.323 119.655 120.200 -0.370 0.000 2.390 193 E HA 0.542 4.893 4.350 0.002 0.000 0.277 193 E C -1.241 175.267 176.600 -0.153 0.000 0.939 193 E CA -0.986 55.344 56.400 -0.117 0.000 0.769 193 E CB 1.907 31.596 29.700 -0.018 0.000 1.251 193 E HN 0.029 nan 8.360 nan 0.000 0.450 194 L N 1.310 122.654 121.223 0.203 0.000 2.317 194 L HA 0.456 4.797 4.340 0.002 0.000 0.281 194 L C -0.970 176.054 176.870 0.257 0.000 1.024 194 L CA 0.070 55.125 54.840 0.358 0.000 0.810 194 L CB 1.335 43.661 42.059 0.446 0.000 1.240 194 L HN 0.516 nan 8.230 nan 0.000 0.427 195 E N 3.165 123.542 120.200 0.295 0.000 2.256 195 E HA 0.403 4.755 4.350 0.002 0.000 0.267 195 E C -1.616 175.090 176.600 0.177 0.000 0.892 195 E CA -1.029 55.501 56.400 0.216 0.000 0.775 195 E CB 2.484 32.322 29.700 0.232 0.000 1.207 195 E HN 0.466 nan 8.360 nan 0.000 0.420 196 L N 3.343 124.590 121.223 0.041 0.000 2.260 196 L HA 0.183 4.524 4.340 0.002 0.000 0.289 196 L C 0.349 177.145 176.870 -0.123 0.000 1.057 196 L CA 0.140 54.884 54.840 -0.160 0.000 0.811 196 L CB 0.699 42.553 42.059 -0.341 0.000 1.184 196 L HN 0.710 nan 8.230 nan 0.000 0.429 197 M N 2.139 121.668 119.600 -0.118 0.000 2.447 197 M HA 0.237 4.718 4.480 0.002 0.000 0.266 197 M C 0.446 176.679 176.300 -0.112 0.000 1.120 197 M CA 0.695 55.970 55.300 -0.041 0.000 1.166 197 M CB -0.998 31.624 32.600 0.036 0.000 1.349 197 M HN 0.805 nan 8.290 nan 0.000 0.463 198 S N -0.896 114.672 115.700 -0.220 0.000 2.701 198 S HA 0.624 5.096 4.470 0.002 0.000 0.267 198 S C -0.996 173.298 174.600 -0.509 0.000 1.034 198 S CA -1.201 56.785 58.200 -0.356 0.000 0.867 198 S CB 1.211 64.043 63.200 -0.614 0.000 1.123 198 S HN 0.168 nan 8.310 nan 0.000 0.470 199 I N 1.405 121.709 120.570 -0.443 0.000 2.752 199 I HA 0.590 4.762 4.170 0.002 0.000 0.295 199 I C -1.579 174.507 176.117 -0.050 0.000 1.219 199 I CA -0.516 60.497 61.300 -0.479 0.000 1.030 199 I CB 2.225 40.074 38.000 -0.252 0.000 1.259 199 I HN 0.956 nan 8.210 nan 0.000 0.423 200 D N 3.972 124.389 120.400 0.028 0.000 2.592 200 D HA 0.438 5.079 4.640 0.002 0.000 0.263 200 D C -1.095 175.394 176.300 0.314 0.000 1.132 200 D CA -0.862 53.307 54.000 0.281 0.000 0.996 200 D CB 2.639 43.679 40.800 0.401 0.000 1.442 200 D HN 0.355 nan 8.370 nan 0.000 0.486 201 R N 1.016 121.668 120.500 0.254 0.000 2.310 201 R HA 0.334 4.675 4.340 0.002 0.000 0.316 201 R C -0.375 176.032 176.300 0.177 0.000 1.004 201 R CA -0.519 55.760 56.100 0.299 0.000 0.900 201 R CB 0.430 30.852 30.300 0.203 0.000 1.152 201 R HN 0.331 nan 8.270 nan 0.000 0.513 202 R N 2.601 123.122 120.500 0.035 0.000 2.697 202 R HA -0.048 4.293 4.340 0.002 0.000 0.265 202 R C -0.743 175.667 176.300 0.184 0.000 1.009 202 R CA 0.427 56.488 56.100 -0.064 0.000 1.099 202 R CB 0.295 30.393 30.300 -0.336 0.000 0.965 202 R HN 0.505 nan 8.270 nan 0.000 0.428 203 Y N 2.036 122.339 120.300 0.005 0.000 2.328 203 Y HA 0.261 4.813 4.550 0.002 0.000 0.333 203 Y C -0.763 175.156 175.900 0.031 0.000 0.958 203 Y CA -0.990 57.129 58.100 0.030 0.000 1.167 203 Y CB 1.078 39.543 38.460 0.009 0.000 1.151 203 Y HN 0.538 nan 8.280 nan 0.000 0.470 204 E N 2.665 122.847 120.200 -0.031 0.000 2.266 204 E HA 0.536 4.888 4.350 0.002 0.000 0.268 204 E C -1.319 175.165 176.600 -0.192 0.000 0.879 204 E CA -0.998 55.361 56.400 -0.067 0.000 0.762 204 E CB 2.248 32.006 29.700 0.097 0.000 1.199 204 E HN 0.422 nan 8.360 nan 0.000 0.422 205 S N 1.063 116.651 115.700 -0.187 0.000 2.500 205 S HA 0.205 4.676 4.470 0.002 0.000 0.301 205 S C 0.049 174.537 174.600 -0.186 0.000 1.092 205 S CA -0.755 57.321 58.200 -0.207 0.000 1.030 205 S CB 0.593 63.668 63.200 -0.208 0.000 1.031 205 S HN 0.635 nan 8.310 nan 0.000 0.483 206 N N 4.042 122.613 118.700 -0.214 0.000 2.398 206 N HA -0.033 4.708 4.740 0.002 0.000 0.188 206 N C 1.370 176.758 175.510 -0.204 0.000 1.122 206 N CA 0.364 53.297 53.050 -0.195 0.000 0.866 206 N CB -0.216 38.170 38.487 -0.168 0.000 0.970 206 N HN 0.328 nan 8.380 nan 0.000 0.462 207 V N 0.835 120.582 119.914 -0.278 0.000 2.324 207 V HA -0.227 3.894 4.120 0.002 0.000 0.250 207 V C 0.910 176.955 176.094 -0.082 0.000 1.060 207 V CA 2.155 64.307 62.300 -0.246 0.000 1.042 207 V CB -0.414 31.165 31.823 -0.407 0.000 0.650 207 V HN 0.205 nan 8.190 nan 0.000 0.450 208 D N -0.417 119.949 120.400 -0.056 0.000 2.349 208 D HA 0.135 4.777 4.640 0.002 0.000 0.224 208 D C 1.735 178.050 176.300 0.026 0.000 1.029 208 D CA 1.041 55.063 54.000 0.036 0.000 0.879 208 D CB 0.374 41.248 40.800 0.125 0.000 0.906 208 D HN 0.591 nan 8.370 nan 0.000 0.528 209 A N 0.450 123.245 122.820 -0.043 0.000 2.115 209 A HA 0.072 4.394 4.320 0.002 0.000 0.211 209 A C 2.093 179.662 177.584 -0.026 0.000 1.169 209 A CA -0.080 51.937 52.037 -0.034 0.000 0.787 209 A CB -0.344 18.611 19.000 -0.076 0.000 0.858 209 A HN 0.321 nan 8.150 nan 0.000 0.474 210 I N -2.825 117.724 120.570 -0.034 0.000 2.546 210 I HA 0.081 4.252 4.170 0.002 0.000 0.255 210 I C 1.958 178.076 176.117 0.003 0.000 1.163 210 I CA 1.188 62.472 61.300 -0.027 0.000 1.457 210 I CB -0.608 37.369 38.000 -0.040 0.000 1.092 210 I HN 0.083 nan 8.210 nan 0.000 0.434 211 G N 1.398 110.211 108.800 0.022 0.000 2.470 211 G HA2 -0.175 3.786 3.960 0.002 0.000 0.220 211 G HA3 -0.175 3.786 3.960 0.002 0.000 0.220 211 G C 1.763 176.681 174.900 0.030 0.000 1.121 211 G CA 0.299 45.421 45.100 0.036 0.000 0.766 211 G HN 0.426 nan 8.290 nan 0.000 0.553 212 R N -0.551 119.962 120.500 0.023 0.000 2.299 212 R HA 0.237 4.578 4.340 0.002 0.000 0.197 212 R C 0.154 176.460 176.300 0.011 0.000 0.971 212 R CA -0.012 56.100 56.100 0.019 0.000 1.030 212 R CB 0.115 30.426 30.300 0.018 0.000 0.932 212 R HN 0.330 nan 8.270 nan 0.000 0.477 213 I N 2.347 122.921 120.570 0.007 0.000 2.312 213 I HA 0.245 4.416 4.170 0.002 0.000 0.290 213 I C -2.219 173.909 176.117 0.019 0.000 1.008 213 I CA -2.665 58.638 61.300 0.005 0.000 1.226 213 I CB 1.384 39.378 38.000 -0.009 0.000 1.371 213 I HN -0.297 nan 8.210 nan 0.000 0.468 214 P HA 0.015 nan 4.420 nan 0.000 0.267 214 P C 0.584 177.906 177.300 0.035 0.000 1.200 214 P CA -0.016 63.101 63.100 0.029 0.000 0.772 214 P CB 0.881 32.598 31.700 0.028 0.000 0.855 215 A N 3.739 126.580 122.820 0.035 0.000 1.917 215 A HA -0.277 4.044 4.320 0.002 0.000 0.219 215 A C 2.092 179.702 177.584 0.044 0.000 1.182 215 A CA 1.996 54.057 52.037 0.039 0.000 0.633 215 A CB -1.140 17.881 19.000 0.035 0.000 0.819 215 A HN 0.610 nan 8.150 nan 0.000 0.448 216 K N -0.508 119.916 120.400 0.040 0.000 2.063 216 K HA -0.206 4.116 4.320 0.002 0.000 0.208 216 K C 1.394 178.029 176.600 0.058 0.000 1.048 216 K CA 1.809 58.120 56.287 0.040 0.000 0.928 216 K CB -0.256 32.263 32.500 0.032 0.000 0.713 216 K HN 0.574 nan 8.250 nan 0.000 0.442 217 D N 0.331 120.774 120.400 0.070 0.000 2.149 217 D HA -0.142 4.499 4.640 0.002 0.000 0.201 217 D C 1.995 178.397 176.300 0.169 0.000 0.972 217 D CA 0.985 55.052 54.000 0.112 0.000 0.835 217 D CB 0.011 40.862 40.800 0.085 0.000 0.966 217 D HN 0.404 nan 8.370 nan 0.000 0.476 218 Q N 0.461 120.329 119.800 0.114 0.000 2.096 218 Q HA -0.088 4.253 4.340 0.002 0.000 0.204 218 Q C 2.469 178.562 176.000 0.155 0.000 0.982 218 Q CA 0.753 56.629 55.803 0.122 0.000 0.850 218 Q CB -0.100 28.677 28.738 0.065 0.000 0.901 218 Q HN 0.319 nan 8.270 nan 0.000 0.422 219 L N 0.676 121.959 121.223 0.100 0.000 2.362 219 L HA -0.137 4.204 4.340 0.002 0.000 0.219 219 L C 1.754 178.645 176.870 0.034 0.000 1.134 219 L CA 0.702 55.580 54.840 0.062 0.000 0.807 219 L CB -0.195 41.886 42.059 0.036 0.000 0.927 219 L HN 0.232 nan 8.230 nan 0.000 0.447 220 E N -0.574 119.647 120.200 0.036 0.000 2.427 220 E HA -0.010 4.341 4.350 0.002 0.000 0.196 220 E C -0.224 176.155 176.600 -0.367 0.000 1.028 220 E CA 0.449 56.751 56.400 -0.163 0.000 0.864 220 E CB 0.237 29.803 29.700 -0.222 0.000 0.813 220 E HN 0.272 nan 8.360 nan 0.000 0.514 221 F N 0.130 120.074 119.950 -0.010 0.000 2.579 221 F HA 0.204 4.732 4.527 0.002 0.000 0.324 221 F C 0.070 175.858 175.800 -0.019 0.000 1.058 221 F CA -1.448 56.544 58.000 -0.014 0.000 0.944 221 F CB 1.331 40.321 39.000 -0.017 0.000 1.245 221 F HN -0.303 nan 8.300 nan 0.000 0.477 222 D N 2.781 123.285 120.400 0.174 0.000 2.393 222 D HA 0.165 4.806 4.640 0.002 0.000 0.232 222 D C -0.373 175.968 176.300 0.069 0.000 1.192 222 D CA -0.275 53.772 54.000 0.080 0.000 0.882 222 D CB 0.351 41.174 40.800 0.039 0.000 1.038 222 D HN 0.171 nan 8.370 nan 0.000 0.499 223 M N 2.494 122.119 119.600 0.041 0.000 2.239 223 M HA 0.097 4.578 4.480 0.002 0.000 0.348 223 M C 0.009 176.289 176.300 -0.032 0.000 1.239 223 M CA 0.185 55.484 55.300 -0.000 0.000 1.114 223 M CB 0.509 33.104 32.600 -0.008 0.000 1.641 223 M HN 0.345 nan 8.290 nan 0.000 0.453 224 D N 4.251 124.619 120.400 -0.053 0.000 2.462 224 D HA 0.315 4.956 4.640 0.002 0.000 0.249 224 D C -0.811 175.424 176.300 -0.108 0.000 1.117 224 D CA -0.423 53.536 54.000 -0.068 0.000 0.900 224 D CB 0.409 41.175 40.800 -0.057 0.000 1.039 224 D HN 0.254 nan 8.370 nan 0.000 0.516 225 I N 3.170 123.666 120.570 -0.124 0.000 2.441 225 I HA 0.220 4.391 4.170 0.002 0.000 0.287 225 I C 0.985 176.918 176.117 -0.308 0.000 1.049 225 I CA -0.156 61.010 61.300 -0.224 0.000 1.381 225 I CB 0.480 38.361 38.000 -0.198 0.000 1.409 225 I HN 0.341 nan 8.210 nan 0.000 0.523 226 T N 3.088 117.390 114.554 -0.419 0.000 2.916 226 T HA 0.591 4.942 4.350 0.002 0.000 0.292 226 T C -0.384 173.982 174.700 -0.556 0.000 1.055 226 T CA -0.493 61.405 62.100 -0.337 0.000 1.009 226 T CB 1.715 70.484 68.868 -0.164 0.000 1.118 226 T HN 0.362 nan 8.240 nan 0.000 0.497 227 Y N -0.296 119.975 120.300 -0.050 0.000 2.698 227 Y HA 0.314 4.865 4.550 0.002 0.000 0.261 227 Y C 0.910 176.804 175.900 -0.010 0.000 1.104 227 Y CA -0.951 57.140 58.100 -0.014 0.000 1.145 227 Y CB 0.130 38.596 38.460 0.010 0.000 1.191 227 Y HN 0.633 nan 8.280 nan 0.000 0.564 228 T N 1.633 116.212 114.554 0.042 0.000 2.867 228 T HA 0.117 4.468 4.350 0.002 0.000 0.297 228 T C 0.459 175.167 174.700 0.014 0.000 0.989 228 T CA 0.020 62.135 62.100 0.024 0.000 1.159 228 T CB 0.672 69.529 68.868 -0.018 0.000 0.928 228 T HN -0.052 nan 8.240 nan 0.000 0.538 229 V N 5.939 125.875 119.914 0.038 0.000 2.470 229 V HA 0.069 4.191 4.120 0.002 0.000 0.276 229 V C 0.942 177.036 176.094 0.000 0.000 1.040 229 V CA -0.054 62.262 62.300 0.028 0.000 1.008 229 V CB 0.491 32.342 31.823 0.046 0.000 0.990 229 V HN 0.795 nan 8.190 nan 0.000 0.477 230 I N 2.928 123.482 120.570 -0.027 0.000 3.445 230 I HA 0.404 4.575 4.170 0.002 0.000 0.288 230 I C 1.116 177.252 176.117 0.031 0.000 1.198 230 I CA 1.097 62.375 61.300 -0.038 0.000 1.417 230 I CB -0.105 37.800 38.000 -0.158 0.000 1.205 230 I HN 0.750 nan 8.210 nan 0.000 0.448 231 G N 0.633 109.490 108.800 0.094 0.000 2.578 231 G HA2 0.380 4.341 3.960 0.002 0.000 0.302 231 G HA3 0.380 4.341 3.960 0.002 0.000 0.302 231 G C -1.483 173.483 174.900 0.110 0.000 1.243 231 G CA -0.509 44.660 45.100 0.115 0.000 0.843 231 G HN 0.059 nan 8.290 nan 0.000 0.486 232 N N -0.625 118.106 118.700 0.053 0.000 2.308 232 N HA 0.494 5.235 4.740 0.002 0.000 0.283 232 N C -1.608 173.875 175.510 -0.046 0.000 1.105 232 N CA -0.400 52.655 53.050 0.009 0.000 0.840 232 N CB 2.788 41.258 38.487 -0.029 0.000 1.633 232 N HN 0.391 nan 8.380 nan 0.000 0.476 233 I N 2.072 122.627 120.570 -0.025 0.000 2.436 233 I HA 0.343 4.514 4.170 0.002 0.000 0.289 233 I C -2.290 173.845 176.117 0.031 0.000 1.010 233 I CA -2.126 59.139 61.300 -0.057 0.000 1.098 233 I CB 2.650 40.596 38.000 -0.090 0.000 1.266 233 I HN 0.166 nan 8.210 nan 0.000 0.434 234 P HA 0.294 nan 4.420 nan 0.000 0.276 234 P C -0.960 176.444 177.300 0.173 0.000 1.230 234 P CA 0.046 63.261 63.100 0.193 0.000 0.776 234 P CB 1.002 32.793 31.700 0.151 0.000 0.888 235 I N 0.649 121.348 120.570 0.215 0.000 3.074 235 I HA 0.747 4.919 4.170 0.002 0.000 0.310 235 I C -0.633 175.551 176.117 0.111 0.000 1.153 235 I CA -1.556 59.815 61.300 0.118 0.000 0.993 235 I CB 2.454 40.502 38.000 0.080 0.000 1.237 235 I HN 0.152 nan 8.210 nan 0.000 0.443 236 V N 1.702 121.648 119.914 0.053 0.000 2.919 236 V HA 0.633 4.755 4.120 0.002 0.000 0.316 236 V C -0.405 175.705 176.094 0.027 0.000 1.077 236 V CA -0.846 61.500 62.300 0.076 0.000 0.977 236 V CB 1.720 33.514 31.823 -0.050 0.000 1.039 236 V HN 0.799 nan 8.190 nan 0.000 0.441 237 L N 1.993 123.243 121.223 0.045 0.000 2.399 237 L HA 0.565 4.906 4.340 0.002 0.000 0.265 237 L C 0.850 177.666 176.870 -0.091 0.000 1.089 237 L CA -0.800 53.974 54.840 -0.111 0.000 0.802 237 L CB 1.115 43.039 42.059 -0.224 0.000 1.180 237 L HN 0.828 nan 8.230 nan 0.000 0.454 238 R N 1.366 121.767 120.500 -0.163 0.000 2.494 238 R HA -0.131 4.210 4.340 0.002 0.000 0.291 238 R C 1.146 177.387 176.300 -0.098 0.000 0.953 238 R CA 0.373 56.396 56.100 -0.128 0.000 1.098 238 R CB 0.360 30.558 30.300 -0.169 0.000 0.911 238 R HN 0.708 nan 8.270 nan 0.000 0.407 239 E N 2.250 122.421 120.200 -0.048 0.000 2.118 239 E HA -0.218 4.133 4.350 0.002 0.000 0.195 239 E C 1.262 177.847 176.600 -0.026 0.000 0.992 239 E CA 1.747 58.137 56.400 -0.016 0.000 0.804 239 E CB 0.082 29.780 29.700 -0.002 0.000 0.741 239 E HN 0.814 nan 8.360 nan 0.000 0.458 240 S N -0.062 115.616 115.700 -0.037 0.000 2.507 240 S HA -0.049 4.423 4.470 0.002 0.000 0.235 240 S C 1.795 176.380 174.600 -0.026 0.000 0.988 240 S CA 0.446 58.632 58.200 -0.024 0.000 0.944 240 S CB -0.228 62.960 63.200 -0.020 0.000 0.762 240 S HN 0.313 nan 8.310 nan 0.000 0.526 241 L N 0.226 121.408 121.223 -0.068 0.000 2.509 241 L HA 0.234 4.575 4.340 0.002 0.000 0.222 241 L C 2.163 179.015 176.870 -0.029 0.000 1.123 241 L CA 0.216 55.018 54.840 -0.063 0.000 0.856 241 L CB -0.462 41.437 42.059 -0.267 0.000 0.985 241 L HN 0.301 nan 8.230 nan 0.000 0.456 242 L N -0.834 120.359 121.223 -0.050 0.000 2.056 242 L HA -0.213 4.128 4.340 0.002 0.000 0.207 242 L C 2.624 179.486 176.870 -0.013 0.000 1.078 242 L CA 1.018 55.821 54.840 -0.063 0.000 0.749 242 L CB -0.343 41.681 42.059 -0.059 0.000 0.901 242 L HN 0.307 nan 8.230 nan 0.000 0.433 243 M N 0.182 119.790 119.600 0.013 0.000 2.080 243 M HA -0.239 4.243 4.480 0.002 0.000 0.260 243 M C 1.694 178.028 176.300 0.057 0.000 1.068 243 M CA 1.849 57.170 55.300 0.034 0.000 1.109 243 M CB -0.443 32.176 32.600 0.032 0.000 1.342 243 M HN 0.103 nan 8.290 nan 0.000 0.405 244 D N -1.034 119.407 120.400 0.069 0.000 2.183 244 D HA -0.081 4.561 4.640 0.002 0.000 0.203 244 D C 2.128 178.505 176.300 0.128 0.000 0.969 244 D CA 1.021 55.078 54.000 0.095 0.000 0.842 244 D CB -0.169 40.696 40.800 0.109 0.000 0.957 244 D HN 0.235 nan 8.370 nan 0.000 0.484 245 V N 1.067 121.047 119.914 0.110 0.000 2.343 245 V HA -0.198 3.923 4.120 0.002 0.000 0.247 245 V C 2.470 178.703 176.094 0.232 0.000 1.051 245 V CA 1.074 63.447 62.300 0.122 0.000 1.036 245 V CB -0.220 31.566 31.823 -0.061 0.000 0.654 245 V HN 0.179 nan 8.190 nan 0.000 0.451 246 I N -0.391 120.275 120.570 0.161 0.000 2.252 246 I HA -0.206 3.966 4.170 0.002 0.000 0.245 246 I C 2.525 178.737 176.117 0.159 0.000 1.102 246 I CA 1.460 62.885 61.300 0.209 0.000 1.385 246 I CB -0.376 37.694 38.000 0.116 0.000 1.064 246 I HN 0.356 nan 8.210 nan 0.000 0.414 247 E N 0.948 121.215 120.200 0.111 0.000 2.118 247 E HA -0.235 4.116 4.350 0.002 0.000 0.195 247 E C 2.340 178.976 176.600 0.061 0.000 0.992 247 E CA 1.265 57.711 56.400 0.077 0.000 0.804 247 E CB -0.164 29.573 29.700 0.062 0.000 0.741 247 E HN 0.522 nan 8.360 nan 0.000 0.458 248 A N 1.183 124.054 122.820 0.086 0.000 1.883 248 A HA -0.136 4.185 4.320 0.002 0.000 0.217 248 A C 2.447 180.011 177.584 -0.032 0.000 1.186 248 A CA 1.807 53.876 52.037 0.052 0.000 0.624 248 A CB -1.206 17.881 19.000 0.145 0.000 0.822 248 A HN 0.376 nan 8.150 nan 0.000 0.444 249 G N -0.499 108.245 108.800 -0.095 0.000 2.440 249 G HA2 -0.223 3.739 3.960 0.002 0.000 0.218 249 G HA3 -0.223 3.739 3.960 0.002 0.000 0.218 249 G C 1.402 176.275 174.900 -0.044 0.000 1.154 249 G CA 1.002 45.922 45.100 -0.300 0.000 0.767 249 G HN 0.514 nan 8.290 nan 0.000 0.552 250 E N 0.602 120.812 120.200 0.016 0.000 2.077 250 E HA -0.098 4.254 4.350 0.002 0.000 0.193 250 E C 2.714 179.291 176.600 -0.039 0.000 0.989 250 E CA 0.657 57.070 56.400 0.022 0.000 0.800 250 E CB -0.240 29.493 29.700 0.056 0.000 0.746 250 E HN 0.429 nan 8.360 nan 0.000 0.452 251 R N 0.381 120.859 120.500 -0.037 0.000 2.092 251 R HA -0.050 4.291 4.340 0.002 0.000 0.231 251 R C 2.523 178.786 176.300 -0.062 0.000 1.119 251 R CA 0.842 56.915 56.100 -0.044 0.000 0.970 251 R CB -0.323 29.958 30.300 -0.032 0.000 0.864 251 R HN 0.019 nan 8.270 nan 0.000 0.440 252 V N 0.660 120.506 119.914 -0.114 0.000 2.343 252 V HA -0.215 3.906 4.120 0.002 0.000 0.247 252 V C 2.378 178.431 176.094 -0.069 0.000 1.051 252 V CA 1.573 63.782 62.300 -0.152 0.000 1.036 252 V CB -0.290 31.306 31.823 -0.378 0.000 0.654 252 V HN 0.107 nan 8.190 nan 0.000 0.451 253 V N -0.074 119.698 119.914 -0.236 0.000 2.295 253 V HA -0.310 3.812 4.120 0.002 0.000 0.246 253 V C 2.418 178.366 176.094 -0.243 0.000 1.049 253 V CA 2.474 64.573 62.300 -0.334 0.000 1.024 253 V CB -0.666 30.839 31.823 -0.529 0.000 0.648 253 V HN 0.558 nan 8.190 nan 0.000 0.447 254 K N 0.174 120.471 120.400 -0.171 0.000 2.057 254 K HA -0.172 4.149 4.320 0.002 0.000 0.207 254 K C 2.182 178.709 176.600 -0.121 0.000 1.049 254 K CA 1.533 57.741 56.287 -0.132 0.000 0.931 254 K CB -0.339 32.111 32.500 -0.082 0.000 0.714 254 K HN 0.425 nan 8.250 nan 0.000 0.440 255 A N 0.944 123.723 122.820 -0.068 0.000 1.933 255 A HA -0.102 4.219 4.320 0.002 0.000 0.218 255 A C 2.290 179.710 177.584 -0.274 0.000 1.175 255 A CA 1.834 53.826 52.037 -0.075 0.000 0.628 255 A CB -0.735 18.330 19.000 0.108 0.000 0.814 255 A HN 0.482 nan 8.150 nan 0.000 0.444 256 A N -0.363 122.280 122.820 -0.295 0.000 1.969 256 A HA -0.125 4.196 4.320 0.002 0.000 0.218 256 A C 1.857 179.164 177.584 -0.463 0.000 1.169 256 A CA 1.558 53.222 52.037 -0.621 0.000 0.635 256 A CB -0.461 18.236 19.000 -0.506 0.000 0.810 256 A HN 0.626 nan 8.150 nan 0.000 0.445 257 E N -0.729 119.296 120.200 -0.292 0.000 2.153 257 E HA -0.207 4.144 4.350 0.002 0.000 0.194 257 E C 1.966 178.438 176.600 -0.214 0.000 0.988 257 E CA 1.348 57.623 56.400 -0.208 0.000 0.811 257 E CB -0.032 29.577 29.700 -0.151 0.000 0.746 257 E HN 0.792 nan 8.360 nan 0.000 0.466 258 E N -0.156 119.900 120.200 -0.240 0.000 2.250 258 E HA -0.035 4.316 4.350 0.002 0.000 0.192 258 E C 1.794 178.222 176.600 -0.286 0.000 0.986 258 E CA 0.177 56.450 56.400 -0.212 0.000 0.849 258 E CB 0.337 29.940 29.700 -0.160 0.000 0.797 258 E HN 0.202 nan 8.360 nan 0.000 0.482 259 L N 0.037 120.974 121.223 -0.478 0.000 2.316 259 L HA 0.138 4.479 4.340 0.002 0.000 0.207 259 L C 2.119 178.536 176.870 -0.755 0.000 1.070 259 L CA 0.436 54.864 54.840 -0.688 0.000 0.820 259 L CB 0.214 41.564 42.059 -1.182 0.000 0.992 259 L HN 0.204 nan 8.230 nan 0.000 0.466 260 M N -2.793 116.351 119.600 -0.761 0.000 2.621 260 M HA 0.484 4.965 4.480 0.002 0.000 0.421 260 M C 0.711 176.793 176.300 -0.363 0.000 1.180 260 M CA 0.487 55.392 55.300 -0.659 0.000 0.875 260 M CB 1.298 33.190 32.600 -1.181 0.000 1.572 260 M HN 0.043 nan 8.290 nan 0.000 0.541 261 G N 0.627 109.265 108.800 -0.269 0.000 2.141 261 G HA2 0.115 4.076 3.960 0.002 0.000 0.242 261 G HA3 0.115 4.076 3.960 0.002 0.000 0.242 261 G C 0.511 175.391 174.900 -0.033 0.000 0.982 261 G CA 0.051 45.081 45.100 -0.117 0.000 0.662 261 G HN 1.713 nan 8.290 nan 0.000 0.527 262 G N -1.869 106.842 108.800 -0.149 0.000 2.570 262 G HA2 0.403 4.364 3.960 0.002 0.000 0.686 262 G HA3 0.403 4.364 3.960 0.002 0.000 0.686 262 G C -0.974 173.845 174.900 -0.135 0.000 1.257 262 G CA -0.108 44.964 45.100 -0.046 0.000 0.846 262 G HN 1.780 nan 8.290 nan 0.000 0.627 263 L N 0.687 121.844 121.223 -0.110 0.000 2.381 263 L HA 0.989 5.331 4.340 0.002 0.000 0.274 263 L C -0.537 176.354 176.870 0.034 0.000 0.988 263 L CA -0.747 53.968 54.840 -0.207 0.000 0.824 263 L CB 1.332 43.224 42.059 -0.280 0.000 1.263 263 L HN 1.297 nan 8.230 nan 0.000 0.410 264 W N 4.115 125.353 121.300 -0.102 0.000 3.062 264 W HA 0.925 5.586 4.660 0.002 0.000 0.336 264 W C 0.111 176.530 176.519 -0.167 0.000 1.224 264 W CA -0.446 56.887 57.345 -0.020 0.000 1.159 264 W CB 0.355 29.819 29.460 0.008 0.000 1.454 264 W HN 1.040 nan 8.180 nan 0.000 0.569 265 G N 0.724 109.450 108.800 -0.124 0.000 2.615 265 G HA2 -0.059 3.903 3.960 0.002 0.000 0.218 265 G HA3 -0.059 3.903 3.960 0.002 0.000 0.218 265 G C -2.782 172.017 174.900 -0.168 0.000 1.339 265 G CA -0.578 44.320 45.100 -0.337 0.000 0.884 265 G HN 0.674 nan 8.290 nan 0.000 0.559 266 P HA 0.623 nan 4.420 nan 0.000 0.277 266 P C -0.532 177.022 177.300 0.425 0.000 1.240 266 P CA 0.168 63.479 63.100 0.351 0.000 0.798 266 P CB 0.704 32.629 31.700 0.376 0.000 0.979 267 F N -0.439 119.656 119.950 0.241 0.000 2.831 267 F HA 0.696 5.224 4.527 0.002 0.000 0.318 267 F C -1.825 174.192 175.800 0.363 0.000 1.174 267 F CA -1.078 57.056 58.000 0.223 0.000 0.918 267 F CB 0.699 39.774 39.000 0.126 0.000 1.364 267 F HN 0.577 nan 8.300 nan 0.000 0.475 268 C N 1.984 121.552 119.300 0.447 0.000 2.985 268 C HA 0.764 5.226 4.460 0.002 0.000 0.332 268 C C -1.561 173.687 174.990 0.429 0.000 1.164 268 C CA -0.730 58.538 59.018 0.418 0.000 1.347 268 C CB 1.093 29.067 27.740 0.390 0.000 1.764 268 C HN 0.934 nan 8.230 nan 0.000 0.489 269 L N 4.819 126.325 121.223 0.471 0.000 2.282 269 L HA 0.530 4.871 4.340 0.002 0.000 0.288 269 L C -0.025 177.016 176.870 0.286 0.000 1.033 269 L CA -0.033 54.999 54.840 0.320 0.000 0.807 269 L CB 1.344 43.618 42.059 0.359 0.000 1.209 269 L HN 0.674 nan 8.230 nan 0.000 0.423 270 E N 2.657 122.941 120.200 0.139 0.000 2.133 270 E HA 0.645 4.996 4.350 0.002 0.000 0.274 270 E C -0.017 176.447 176.600 -0.227 0.000 0.930 270 E CA -0.389 56.047 56.400 0.059 0.000 0.770 270 E CB 2.225 32.105 29.700 0.299 0.000 1.104 270 E HN 0.790 nan 8.360 nan 0.000 0.403 271 G N 1.215 109.765 108.800 -0.417 0.000 2.588 271 G HA2 0.513 4.474 3.960 0.002 0.000 0.281 271 G HA3 0.513 4.474 3.960 0.002 0.000 0.281 271 G C -1.116 173.464 174.900 -0.534 0.000 1.223 271 G CA -0.146 44.512 45.100 -0.737 0.000 0.871 271 G HN 0.479 nan 8.290 nan 0.000 0.492 272 V N -2.810 116.769 119.914 -0.558 0.000 3.007 272 V HA 0.868 4.989 4.120 0.002 0.000 0.311 272 V C -1.388 174.637 176.094 -0.115 0.000 1.120 272 V CA -1.226 60.938 62.300 -0.227 0.000 0.980 272 V CB 1.928 33.625 31.823 -0.211 0.000 1.033 272 V HN 0.620 nan 8.190 nan 0.000 0.429 273 F N 2.285 122.245 119.950 0.016 0.000 2.411 273 F HA 0.651 5.179 4.527 0.002 0.000 0.352 273 F C 1.133 176.935 175.800 0.003 0.000 1.123 273 F CA 0.029 58.048 58.000 0.031 0.000 1.044 273 F CB 2.061 41.056 39.000 -0.008 0.000 1.135 273 F HN 0.930 nan 8.300 nan 0.000 0.461 274 T N 1.191 115.833 114.554 0.148 0.000 2.816 274 T HA 0.263 4.614 4.350 0.002 0.000 0.282 274 T C -1.848 172.927 174.700 0.126 0.000 0.993 274 T CA -1.719 60.436 62.100 0.092 0.000 0.994 274 T CB 1.263 70.150 68.868 0.032 0.000 1.025 274 T HN 0.300 nan 8.240 nan 0.000 0.529 275 P HA 0.056 nan 4.420 nan 0.000 0.228 275 P C 0.438 177.779 177.300 0.069 0.000 1.151 275 P CA 0.714 63.857 63.100 0.072 0.000 0.770 275 P CB 0.010 31.744 31.700 0.057 0.000 0.786 276 D N -0.683 119.761 120.400 0.074 0.000 2.336 276 D HA 0.170 4.811 4.640 0.002 0.000 0.228 276 D C 0.829 177.187 176.300 0.097 0.000 1.120 276 D CA -0.058 53.983 54.000 0.068 0.000 0.839 276 D CB -0.175 40.655 40.800 0.050 0.000 0.932 276 D HN 0.077 nan 8.370 nan 0.000 0.509 277 L N 0.281 121.595 121.223 0.153 0.000 4.089 277 L HA -0.232 4.110 4.340 0.002 0.000 0.408 277 L C 0.341 177.404 176.870 0.321 0.000 1.184 277 L CA 0.534 55.524 54.840 0.249 0.000 0.947 277 L CB -1.529 40.610 42.059 0.134 0.000 2.066 277 L HN 0.110 nan 8.230 nan 0.000 0.851 278 E N 0.548 120.865 120.200 0.195 0.000 2.174 278 E HA 0.331 4.682 4.350 0.002 0.000 0.282 278 E C -0.519 175.946 176.600 -0.225 0.000 0.992 278 E CA -0.822 55.596 56.400 0.030 0.000 0.803 278 E CB 0.985 30.676 29.700 -0.014 0.000 1.090 278 E HN 0.122 nan 8.360 nan 0.000 0.396 279 F N 5.665 125.215 119.950 -0.665 0.000 2.421 279 F HA 0.283 4.811 4.527 0.002 0.000 0.358 279 F C -1.047 174.422 175.800 -0.552 0.000 1.115 279 F CA -0.820 56.557 58.000 -1.037 0.000 1.160 279 F CB 0.625 39.020 39.000 -1.010 0.000 1.123 279 F HN 0.123 nan 8.300 nan 0.000 0.508 280 V N 7.242 126.725 119.914 -0.718 0.000 2.384 280 V HA 0.379 4.501 4.120 0.002 0.000 0.287 280 V C -0.429 175.061 176.094 -1.007 0.000 1.020 280 V CA -0.920 60.971 62.300 -0.682 0.000 0.850 280 V CB 1.463 33.037 31.823 -0.415 0.000 0.987 280 V HN 0.490 nan 8.190 nan 0.000 0.436 281 V N 5.471 124.876 119.914 -0.849 0.000 2.407 281 V HA 0.362 4.484 4.120 0.002 0.000 0.278 281 V C 0.444 176.328 176.094 -0.350 0.000 1.037 281 V CA 0.108 61.951 62.300 -0.762 0.000 0.900 281 V CB 1.259 32.701 31.823 -0.634 0.000 0.983 281 V HN 0.821 nan 8.190 nan 0.000 0.459 282 F N 1.581 121.392 119.950 -0.231 0.000 2.374 282 F HA 0.298 4.826 4.527 0.002 0.000 0.291 282 F C 1.148 176.893 175.800 -0.092 0.000 1.084 282 F CA 0.084 58.003 58.000 -0.135 0.000 1.413 282 F CB 0.722 39.668 39.000 -0.091 0.000 1.099 282 F HN 0.459 nan 8.300 nan 0.000 0.534 283 E N 0.097 120.355 120.200 0.096 0.000 2.392 283 E HA 0.363 4.714 4.350 0.002 0.000 0.279 283 E C -1.483 175.125 176.600 0.015 0.000 0.964 283 E CA -0.806 55.634 56.400 0.066 0.000 0.777 283 E CB 3.407 33.184 29.700 0.128 0.000 1.249 283 E HN -0.027 nan 8.360 nan 0.000 0.449 284 I N 0.904 121.459 120.570 -0.025 0.000 2.377 284 I HA 0.331 4.502 4.170 0.002 0.000 0.293 284 I C -1.047 175.102 176.117 0.054 0.000 0.987 284 I CA -0.222 61.047 61.300 -0.052 0.000 1.185 284 I CB 1.224 39.019 38.000 -0.343 0.000 1.341 284 I HN 0.312 nan 8.210 nan 0.000 0.455 285 S N 6.825 122.611 115.700 0.143 0.000 2.461 285 S HA 0.474 4.946 4.470 0.002 0.000 0.322 285 S C 0.449 175.182 174.600 0.221 0.000 1.063 285 S CA -0.549 57.757 58.200 0.177 0.000 1.120 285 S CB 1.459 64.782 63.200 0.205 0.000 0.968 285 S HN 0.743 nan 8.310 nan 0.000 0.467 286 A N 4.365 127.303 122.820 0.196 0.000 2.734 286 A HA 0.411 4.732 4.320 0.002 0.000 0.279 286 A C 0.699 178.403 177.584 0.200 0.000 1.386 286 A CA -0.070 52.100 52.037 0.222 0.000 0.987 286 A CB -0.030 19.127 19.000 0.262 0.000 1.041 286 A HN 0.714 nan 8.150 nan 0.000 0.569 287 R N -1.506 119.119 120.500 0.208 0.000 2.810 287 R HA 0.455 4.796 4.340 0.002 0.000 0.266 287 R C -0.656 175.757 176.300 0.188 0.000 1.061 287 R CA -0.931 55.266 56.100 0.162 0.000 0.943 287 R CB 1.135 31.494 30.300 0.099 0.000 1.237 287 R HN 0.347 nan 8.270 nan 0.000 0.459 288 I N 2.643 123.312 120.570 0.166 0.000 2.775 288 I HA -0.011 4.160 4.170 0.002 0.000 0.290 288 I C -0.175 176.080 176.117 0.229 0.000 1.203 288 I CA 0.029 61.439 61.300 0.182 0.000 1.433 288 I CB 0.537 38.638 38.000 0.169 0.000 1.354 288 I HN 0.348 nan 8.210 nan 0.000 0.579 289 V N 4.985 125.002 119.914 0.172 0.000 2.881 289 V HA 0.635 4.756 4.120 0.002 0.000 0.316 289 V C 0.920 177.035 176.094 0.035 0.000 1.070 289 V CA -0.073 62.343 62.300 0.194 0.000 0.976 289 V CB 1.236 33.135 31.823 0.127 0.000 1.038 289 V HN 0.881 nan 8.190 nan 0.000 0.446 290 A N 2.279 125.072 122.820 -0.045 0.000 2.019 290 A HA 0.079 4.401 4.320 0.002 0.000 0.219 290 A C 2.082 179.560 177.584 -0.177 0.000 1.164 290 A CA 1.846 53.713 52.037 -0.284 0.000 0.644 290 A CB -1.230 17.578 19.000 -0.321 0.000 0.805 290 A HN 1.588 nan 8.150 nan 0.000 0.449 291 G N -0.105 108.615 108.800 -0.134 0.000 2.462 291 G HA2 -0.240 3.721 3.960 0.002 0.000 0.220 291 G HA3 -0.240 3.721 3.960 0.002 0.000 0.220 291 G C 1.632 176.516 174.900 -0.027 0.000 1.121 291 G CA 1.862 46.946 45.100 -0.026 0.000 0.758 291 G HN 0.718 nan 8.290 nan 0.000 0.559 292 T N -0.947 113.455 114.554 -0.252 0.000 3.007 292 T HA -0.081 4.270 4.350 0.002 0.000 0.270 292 T C 2.034 176.752 174.700 0.030 0.000 1.107 292 T CA 1.104 63.206 62.100 0.003 0.000 1.118 292 T CB -0.280 68.546 68.868 -0.070 0.000 0.889 292 T HN 0.164 nan 8.240 nan 0.000 0.506 293 N N 1.645 120.286 118.700 -0.099 0.000 2.348 293 N HA 0.031 4.772 4.740 0.002 0.000 0.185 293 N C 1.658 177.036 175.510 -0.220 0.000 1.019 293 N CA 0.942 53.907 53.050 -0.143 0.000 0.880 293 N CB -0.414 37.970 38.487 -0.172 0.000 0.965 293 N HN 0.549 nan 8.380 nan 0.000 0.437 294 I N -0.593 119.744 120.570 -0.388 0.000 2.493 294 I HA -0.177 3.994 4.170 0.002 0.000 0.254 294 I C 0.290 176.011 176.117 -0.659 0.000 1.160 294 I CA 0.889 61.777 61.300 -0.686 0.000 1.445 294 I CB -0.199 37.072 38.000 -1.214 0.000 1.086 294 I HN -0.064 nan 8.210 nan 0.000 0.433 295 F N -0.479 119.477 119.950 0.010 0.000 2.925 295 F HA 0.228 4.757 4.527 0.002 0.000 0.302 295 F C 1.516 177.316 175.800 0.001 0.000 1.189 295 F CA -0.239 57.780 58.000 0.031 0.000 1.346 295 F CB -0.693 38.344 39.000 0.062 0.000 0.954 295 F HN -0.255 nan 8.300 nan 0.000 0.506 296 V N 0.301 120.248 119.914 0.055 0.000 2.324 296 V HA -0.326 3.796 4.120 0.002 0.000 0.250 296 V C 1.846 177.978 176.094 0.063 0.000 1.060 296 V CA 1.996 64.310 62.300 0.022 0.000 1.042 296 V CB -0.433 31.369 31.823 -0.035 0.000 0.650 296 V HN 0.439 nan 8.190 nan 0.000 0.450 297 N N 0.043 118.817 118.700 0.123 0.000 2.455 297 N HA 0.351 5.092 4.740 0.002 0.000 0.258 297 N C 0.348 176.075 175.510 0.362 0.000 1.158 297 N CA 0.807 53.981 53.050 0.207 0.000 0.893 297 N CB -0.035 38.572 38.487 0.201 0.000 1.173 297 N HN 0.577 nan 8.380 nan 0.000 0.503 298 G N -0.509 108.410 108.800 0.199 0.000 2.782 298 G HA2 -0.136 3.825 3.960 0.002 0.000 0.228 298 G HA3 -0.136 3.825 3.960 0.002 0.000 0.228 298 G C -0.532 174.577 174.900 0.348 0.000 1.372 298 G CA -0.222 44.933 45.100 0.092 0.000 0.862 298 G HN 0.825 nan 8.290 nan 0.000 0.547 299 S N -1.148 114.671 115.700 0.198 0.000 2.704 299 S HA 0.836 5.307 4.470 0.002 0.000 0.296 299 S C -1.988 172.696 174.600 0.139 0.000 1.138 299 S CA -0.492 57.762 58.200 0.092 0.000 0.875 299 S CB 2.417 65.298 63.200 -0.531 0.000 1.151 299 S HN 0.464 nan 8.310 nan 0.000 0.500 300 P HA 0.014 nan 4.420 nan 0.000 0.223 300 P C 0.258 177.330 177.300 -0.381 0.000 1.144 300 P CA 1.132 64.097 63.100 -0.224 0.000 0.783 300 P CB -0.179 31.263 31.700 -0.430 0.000 0.771 301 Y N -0.898 119.375 120.300 -0.044 0.000 2.301 301 Y HA -0.068 4.483 4.550 0.002 0.000 0.295 301 Y C 2.629 178.535 175.900 0.010 0.000 1.126 301 Y CA 1.574 59.647 58.100 -0.045 0.000 1.154 301 Y CB -1.683 36.704 38.460 -0.121 0.000 1.075 301 Y HN -0.013 nan 8.280 nan 0.000 0.534 302 T N -3.218 111.409 114.554 0.121 0.000 2.867 302 T HA -0.234 4.117 4.350 0.002 0.000 0.268 302 T C 1.436 176.189 174.700 0.088 0.000 1.057 302 T CA 1.131 63.296 62.100 0.109 0.000 1.136 302 T CB -0.783 68.029 68.868 -0.094 0.000 0.874 302 T HN 0.429 nan 8.240 nan 0.000 0.466 303 W N 0.987 122.336 121.300 0.081 0.000 2.825 303 W HA 0.402 5.063 4.660 0.002 0.000 0.243 303 W C 1.722 178.257 176.519 0.027 0.000 1.293 303 W CA -0.467 56.911 57.345 0.056 0.000 1.403 303 W CB -0.277 29.189 29.460 0.010 0.000 1.134 303 W HN 0.233 nan 8.180 nan 0.000 0.666 304 L N 0.398 121.737 121.223 0.193 0.000 2.313 304 L HA -0.040 4.301 4.340 0.002 0.000 0.214 304 L C 2.329 179.228 176.870 0.048 0.000 1.119 304 L CA 1.222 56.125 54.840 0.104 0.000 0.809 304 L CB -0.299 41.805 42.059 0.075 0.000 0.933 304 L HN 0.080 nan 8.230 nan 0.000 0.449 305 R N -2.843 117.660 120.500 0.005 0.000 2.544 305 R HA 0.164 4.505 4.340 0.002 0.000 0.303 305 R C -0.422 175.651 176.300 -0.378 0.000 0.939 305 R CA -0.353 55.637 56.100 -0.184 0.000 1.102 305 R CB 0.240 30.381 30.300 -0.265 0.000 1.440 305 R HN 0.005 nan 8.270 nan 0.000 0.532 306 Y N 0.385 120.637 120.300 -0.079 0.000 2.562 306 Y HA 0.374 4.925 4.550 0.002 0.000 0.343 306 Y C 0.427 176.269 175.900 -0.097 0.000 1.025 306 Y CA -1.156 56.860 58.100 -0.140 0.000 1.082 306 Y CB 1.836 40.125 38.460 -0.285 0.000 1.264 306 Y HN -0.125 nan 8.280 nan 0.000 0.478 307 D N 1.130 121.599 120.400 0.115 0.000 2.340 307 D HA 0.062 4.704 4.640 0.002 0.000 0.217 307 D C 0.075 176.468 176.300 0.155 0.000 1.081 307 D CA 0.386 54.491 54.000 0.176 0.000 0.842 307 D CB 0.401 41.284 40.800 0.138 0.000 0.934 307 D HN 0.571 nan 8.370 nan 0.000 0.511 308 R N -0.013 120.375 120.500 -0.187 0.000 2.799 308 R HA 0.510 4.851 4.340 0.002 0.000 0.270 308 R C -3.204 172.592 176.300 -0.841 0.000 1.010 308 R CA -1.687 54.250 56.100 -0.271 0.000 0.916 308 R CB 1.023 31.259 30.300 -0.108 0.000 1.228 308 R HN -0.314 nan 8.270 nan 0.000 0.469 309 P HA 0.090 nan 4.420 nan 0.000 0.271 309 P C -0.630 176.402 177.300 -0.446 0.000 1.226 309 P CA -0.285 62.526 63.100 -0.481 0.000 0.765 309 P CB 1.098 32.828 31.700 0.050 0.000 0.835 310 V N 3.443 123.031 119.914 -0.542 0.000 2.398 310 V HA 0.176 4.297 4.120 0.002 0.000 0.282 310 V C 0.775 176.683 176.094 -0.309 0.000 1.014 310 V CA -0.475 61.522 62.300 -0.504 0.000 0.838 310 V CB 1.218 32.494 31.823 -0.912 0.000 1.018 310 V HN 0.682 nan 8.190 nan 0.000 0.432 311 S N 2.877 118.467 115.700 -0.183 0.000 2.655 311 S HA 0.238 4.710 4.470 0.002 0.000 0.265 311 S C 1.266 175.796 174.600 -0.118 0.000 1.240 311 S CA 0.174 58.331 58.200 -0.073 0.000 0.986 311 S CB 1.314 64.497 63.200 -0.029 0.000 0.985 311 S HN 0.573 nan 8.310 nan 0.000 0.562 312 T N 1.310 115.841 114.554 -0.038 0.000 2.746 312 T HA 0.010 4.361 4.350 0.002 0.000 0.267 312 T C 2.038 176.699 174.700 -0.066 0.000 1.039 312 T CA 1.696 63.776 62.100 -0.033 0.000 1.142 312 T CB -1.179 67.733 68.868 0.072 0.000 0.866 312 T HN 0.846 nan 8.240 nan 0.000 0.444 313 G N 1.229 109.998 108.800 -0.053 0.000 2.446 313 G HA2 -0.283 3.679 3.960 0.002 0.000 0.217 313 G HA3 -0.283 3.679 3.960 0.002 0.000 0.217 313 G C 1.572 176.391 174.900 -0.135 0.000 1.168 313 G CA 0.896 45.950 45.100 -0.077 0.000 0.771 313 G HN 0.413 nan 8.290 nan 0.000 0.551 314 R N -0.028 120.384 120.500 -0.147 0.000 2.096 314 R HA -0.058 4.284 4.340 0.002 0.000 0.235 314 R C 2.626 178.777 176.300 -0.250 0.000 1.127 314 R CA 1.403 57.398 56.100 -0.175 0.000 0.968 314 R CB -0.172 30.018 30.300 -0.183 0.000 0.861 314 R HN 0.250 nan 8.270 nan 0.000 0.440 315 R N 0.862 121.155 120.500 -0.345 0.000 2.096 315 R HA -0.045 4.297 4.340 0.002 0.000 0.235 315 R C 1.986 177.964 176.300 -0.537 0.000 1.127 315 R CA 1.533 57.304 56.100 -0.548 0.000 0.968 315 R CB -0.529 29.290 30.300 -0.801 0.000 0.861 315 R HN 0.306 nan 8.270 nan 0.000 0.440 316 I N 0.087 120.460 120.570 -0.327 0.000 2.127 316 I HA -0.292 3.880 4.170 0.002 0.000 0.241 316 I C 2.298 178.197 176.117 -0.362 0.000 1.075 316 I CA 1.576 62.736 61.300 -0.233 0.000 1.334 316 I CB -0.476 37.373 38.000 -0.250 0.000 1.040 316 I HN 0.293 nan 8.210 nan 0.000 0.405 317 A N 0.389 123.023 122.820 -0.310 0.000 1.933 317 A HA -0.228 4.093 4.320 0.002 0.000 0.218 317 A C 2.335 179.888 177.584 -0.051 0.000 1.175 317 A CA 1.676 53.544 52.037 -0.280 0.000 0.628 317 A CB -0.609 18.285 19.000 -0.177 0.000 0.814 317 A HN 0.353 nan 8.150 nan 0.000 0.444 318 M N -1.225 118.333 119.600 -0.070 0.000 2.108 318 M HA -0.192 4.289 4.480 0.002 0.000 0.261 318 M C 2.169 178.494 176.300 0.042 0.000 1.066 318 M CA 2.074 57.366 55.300 -0.014 0.000 1.107 318 M CB -0.308 32.232 32.600 -0.100 0.000 1.356 318 M HN 0.559 nan 8.290 nan 0.000 0.406 319 E N 1.076 121.300 120.200 0.041 0.000 2.051 319 E HA -0.165 4.186 4.350 0.002 0.000 0.192 319 E C 1.634 178.341 176.600 0.177 0.000 0.991 319 E CA 1.556 58.071 56.400 0.192 0.000 0.799 319 E CB -0.274 29.712 29.700 0.476 0.000 0.748 319 E HN 0.501 nan 8.360 nan 0.000 0.449 320 I N 0.262 120.873 120.570 0.067 0.000 2.179 320 I HA -0.273 3.898 4.170 0.002 0.000 0.242 320 I C 2.778 179.041 176.117 0.243 0.000 1.088 320 I CA 1.468 62.829 61.300 0.101 0.000 1.357 320 I CB -0.392 37.516 38.000 -0.153 0.000 1.051 320 I HN 0.144 nan 8.210 nan 0.000 0.409 321 R N 1.241 121.937 120.500 0.326 0.000 2.080 321 R HA -0.255 4.086 4.340 0.002 0.000 0.236 321 R C 2.250 178.637 176.300 0.144 0.000 1.137 321 R CA 2.130 58.400 56.100 0.285 0.000 0.943 321 R CB -0.289 30.148 30.300 0.228 0.000 0.846 321 R HN 0.352 nan 8.270 nan 0.000 0.431 322 E N -0.377 119.896 120.200 0.122 0.000 2.077 322 E HA -0.188 4.163 4.350 0.002 0.000 0.193 322 E C 1.846 178.498 176.600 0.086 0.000 0.989 322 E CA 1.124 57.576 56.400 0.087 0.000 0.800 322 E CB -0.117 29.632 29.700 0.081 0.000 0.746 322 E HN 0.521 nan 8.360 nan 0.000 0.452 323 A N 0.971 123.858 122.820 0.112 0.000 1.883 323 A HA -0.208 4.113 4.320 0.002 0.000 0.217 323 A C 2.132 179.767 177.584 0.086 0.000 1.186 323 A CA 1.476 53.571 52.037 0.098 0.000 0.624 323 A CB -0.661 18.418 19.000 0.131 0.000 0.822 323 A HN 0.312 nan 8.150 nan 0.000 0.444 324 I N -0.551 120.083 120.570 0.107 0.000 2.179 324 I HA -0.268 3.903 4.170 0.002 0.000 0.242 324 I C 2.488 178.637 176.117 0.053 0.000 1.088 324 I CA 1.706 63.058 61.300 0.087 0.000 1.357 324 I CB -0.505 37.559 38.000 0.107 0.000 1.051 324 I HN 0.418 nan 8.210 nan 0.000 0.409 325 E N 0.745 120.974 120.200 0.048 0.000 2.160 325 E HA -0.199 4.153 4.350 0.002 0.000 0.195 325 E C 0.816 177.431 176.600 0.025 0.000 0.991 325 E CA 1.036 57.453 56.400 0.028 0.000 0.810 325 E CB -0.111 29.605 29.700 0.026 0.000 0.742 325 E HN 0.468 nan 8.360 nan 0.000 0.466 326 N N 1.135 119.853 118.700 0.031 0.000 2.273 326 N HA -0.016 4.726 4.740 0.002 0.000 0.231 326 N C -0.692 174.830 175.510 0.020 0.000 1.134 326 N CA 0.127 53.191 53.050 0.022 0.000 0.856 326 N CB 0.619 39.118 38.487 0.021 0.000 1.068 326 N HN -0.005 nan 8.380 nan 0.000 0.510 327 D N 1.261 121.677 120.400 0.025 0.000 2.692 327 D HA -0.210 4.432 4.640 0.002 0.000 0.233 327 D C 0.209 176.521 176.300 0.019 0.000 1.172 327 D CA 0.732 54.746 54.000 0.024 0.000 0.636 327 D CB -0.822 39.989 40.800 0.017 0.000 1.028 327 D HN 0.555 nan 8.370 nan 0.000 0.419 328 M N -2.144 117.470 119.600 0.024 0.000 3.017 328 M HA 0.221 4.702 4.480 0.002 0.000 0.423 328 M C 0.867 177.180 176.300 0.022 0.000 1.395 328 M CA -0.700 54.606 55.300 0.010 0.000 0.816 328 M CB 0.309 32.903 32.600 -0.010 0.000 1.440 328 M HN -0.014 nan 8.290 nan 0.000 0.506 329 L N 2.822 124.077 121.223 0.053 0.000 2.079 329 L HA -0.159 4.182 4.340 0.002 0.000 0.210 329 L C 2.831 179.748 176.870 0.078 0.000 1.081 329 L CA 2.503 57.396 54.840 0.088 0.000 0.752 329 L CB -0.400 41.723 42.059 0.107 0.000 0.896 329 L HN 0.635 nan 8.230 nan 0.000 0.433 330 E N -0.094 120.137 120.200 0.052 0.000 2.209 330 E HA -0.292 4.059 4.350 0.002 0.000 0.196 330 E C 1.849 178.454 176.600 0.008 0.000 0.993 330 E CA 1.527 57.954 56.400 0.046 0.000 0.819 330 E CB -0.624 29.096 29.700 0.033 0.000 0.745 330 E HN 0.573 nan 8.360 nan 0.000 0.477 331 K N 0.725 121.094 120.400 -0.053 0.000 2.283 331 K HA -0.041 4.281 4.320 0.002 0.000 0.202 331 K C 2.062 178.443 176.600 -0.366 0.000 1.048 331 K CA 1.371 57.548 56.287 -0.184 0.000 0.948 331 K CB 0.050 32.436 32.500 -0.191 0.000 0.742 331 K HN 0.252 nan 8.250 nan 0.000 0.458 332 V N -1.700 118.111 119.914 -0.172 0.000 3.621 332 V HA 0.266 4.387 4.120 0.002 0.000 0.285 332 V C 0.341 176.645 176.094 0.349 0.000 1.346 332 V CA -0.216 62.002 62.300 -0.138 0.000 1.104 332 V CB -0.349 31.528 31.823 0.090 0.000 0.913 332 V HN -0.034 nan 8.190 nan 0.000 0.432 333 L N 1.726 123.121 121.223 0.286 0.000 2.342 333 L HA 0.804 5.145 4.340 0.002 0.000 0.271 333 L C 0.311 177.376 176.870 0.324 0.000 1.008 333 L CA -0.083 54.958 54.840 0.336 0.000 0.818 333 L CB 2.154 44.364 42.059 0.251 0.000 1.296 333 L HN 0.382 nan 8.230 nan 0.000 0.427 334 T N 0.000 114.742 114.554 0.313 0.000 3.816 334 T HA 0.000 4.351 4.350 0.002 0.000 0.228 334 T CA 0.000 62.213 62.100 0.189 0.000 1.349 334 T CB 0.000 68.935 68.868 0.112 0.000 0.612 334 T HN 0.000 nan 8.240 nan 0.000 0.658