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 2zhr_1_A DATA FIRST_RESID -4 DATA SEQUENCE RGSFVEMVDN LRGKSGQGYY VEMTVGSPPQ TLNILVDTGS SNFAVGAAPH DATA SEQUENCE PFLHRYYQRQ LSSTYRDLRK GVYVPYTQGK WEGELGTDLV SIPHGPNVTV DATA SEQUENCE RANIAAITES DKFFINGSNW EGILGLAYAE IARPDDSLEP FFDSLVKQTH DATA SEQUENCE VPNLFSLQLc GAGFPLNQSE VLASVGGSMI IGGIDHSLYT GSLWYTPIRR DATA SEQUENCE EWYYEVIIVR VEINGQDLKM DcKEYNYDKS IVDSGTTNLR LPKKVFEAAV DATA SEQUENCE KSIKAASSTE KFPDGFWLGE QLVcWQAGTT PWNIFPVISL YLMGEVTNQS DATA SEQUENCE FRITILPQQY LRPVEDVATS QDDcYKFAIS QSSTGTVMGA VIMEGFYVVF DATA SEQUENCE DRARKRIGFA VSAcHVHDEF RTAAVEGPFV TLDMEDcGYN 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 -4 R HA 0.000 nan 4.340 nan 0.000 0.208 -4 R C 0.000 176.336 176.300 0.061 0.000 0.893 -4 R CA 0.000 56.144 56.100 0.074 0.000 0.921 -4 R CB 0.000 30.332 30.300 0.054 0.000 0.687 -3 G N 0.541 109.357 108.800 0.027 0.000 3.636 -3 G HA2 0.199 4.169 3.960 0.016 0.000 0.260 -3 G HA3 0.199 4.169 3.960 0.016 0.000 0.260 -3 G C 0.418 175.321 174.900 0.005 0.000 1.014 -3 G CA -0.217 44.897 45.100 0.024 0.000 1.797 -3 G HN 0.385 nan 8.290 nan 0.000 0.637 -2 S N 0.853 116.565 115.700 0.019 0.000 2.359 -2 S HA -0.100 4.379 4.470 0.016 0.000 0.223 -2 S C 0.445 174.811 174.600 -0.390 0.000 1.039 -2 S CA 1.006 59.112 58.200 -0.157 0.000 1.042 -2 S CB -0.171 63.021 63.200 -0.013 0.000 0.915 -2 S HN 0.423 nan 8.310 nan 0.000 0.439 -1 F N 0.566 120.526 119.950 0.016 0.000 2.449 -1 F HA 0.439 4.976 4.527 0.016 0.000 0.344 -1 F C 0.760 176.576 175.800 0.027 0.000 1.180 -1 F CA -0.973 57.046 58.000 0.031 0.000 1.209 -1 F CB 0.209 39.239 39.000 0.050 0.000 1.440 -1 F HN -0.191 nan 8.300 nan 0.000 0.526 0 V N 0.991 120.975 119.914 0.118 0.000 2.407 0 V HA -0.240 3.889 4.120 0.016 0.000 0.248 0 V C 2.466 178.614 176.094 0.089 0.000 1.055 0 V CA 2.135 64.483 62.300 0.080 0.000 1.049 0 V CB -0.290 31.554 31.823 0.036 0.000 0.662 0 V HN 0.637 nan 8.190 nan 0.000 0.455 1 E N 0.188 120.455 120.200 0.113 0.000 2.338 1 E HA -0.198 4.162 4.350 0.016 0.000 0.197 1 E C 1.787 178.475 176.600 0.147 0.000 1.007 1 E CA 1.371 57.847 56.400 0.126 0.000 0.849 1 E CB -0.327 29.451 29.700 0.131 0.000 0.774 1 E HN 0.600 nan 8.360 nan 0.000 0.506 2 M N 0.544 120.237 119.600 0.155 0.000 2.367 2 M HA 0.156 4.645 4.480 0.016 0.000 0.256 2 M C 0.318 176.666 176.300 0.080 0.000 1.091 2 M CA -0.140 55.240 55.300 0.133 0.000 1.049 2 M CB 1.249 33.934 32.600 0.142 0.000 1.406 2 M HN -0.210 nan 8.290 nan 0.000 0.498 3 V N 2.861 122.819 119.914 0.072 0.000 2.655 3 V HA -0.065 4.065 4.120 0.016 0.000 0.300 3 V C 0.190 176.276 176.094 -0.014 0.000 1.044 3 V CA 0.632 62.951 62.300 0.031 0.000 1.095 3 V CB 0.349 32.189 31.823 0.028 0.000 0.952 3 V HN 0.540 nan 8.190 nan 0.000 0.485 4 D N 2.930 123.314 120.400 -0.026 0.000 2.907 4 D HA -0.156 4.493 4.640 0.016 0.000 0.226 4 D C 0.765 177.017 176.300 -0.081 0.000 1.141 4 D CA 1.139 55.108 54.000 -0.053 0.000 0.779 4 D CB -1.047 39.716 40.800 -0.061 0.000 1.095 4 D HN 0.920 nan 8.370 nan 0.000 0.430 5 N N 0.030 118.698 118.700 -0.052 0.000 2.322 5 N HA 0.033 4.782 4.740 0.016 0.000 0.194 5 N C 0.497 175.980 175.510 -0.044 0.000 1.126 5 N CA 0.124 53.147 53.050 -0.044 0.000 0.845 5 N CB 0.298 38.814 38.487 0.048 0.000 0.976 5 N HN 0.349 nan 8.380 nan 0.000 0.475 6 L N -0.158 121.022 121.223 -0.071 0.000 2.322 6 L HA 0.590 4.940 4.340 0.016 0.000 0.269 6 L C 0.247 177.007 176.870 -0.184 0.000 1.012 6 L CA -0.944 53.824 54.840 -0.121 0.000 0.815 6 L CB 1.734 43.764 42.059 -0.047 0.000 1.295 6 L HN -0.083 nan 8.230 nan 0.000 0.438 7 R N -0.152 120.092 120.500 -0.426 0.000 2.774 7 R HA 0.772 5.122 4.340 0.016 0.000 0.272 7 R C -0.588 175.427 176.300 -0.476 0.000 1.000 7 R CA -0.409 55.419 56.100 -0.454 0.000 0.906 7 R CB 2.343 32.300 30.300 -0.572 0.000 1.227 7 R HN 0.874 nan 8.270 nan 0.000 0.468 8 G N 1.108 109.774 108.800 -0.222 0.000 2.352 8 G HA2 -0.002 3.968 3.960 0.016 0.000 0.324 8 G HA3 -0.002 3.968 3.960 0.016 0.000 0.324 8 G C -1.813 172.718 174.900 -0.617 0.000 1.249 8 G CA -0.514 44.435 45.100 -0.251 0.000 1.053 8 G HN 0.600 nan 8.290 nan 0.000 0.492 9 K N -2.042 117.863 120.400 -0.825 0.000 2.578 9 K HA 0.753 5.083 4.320 0.016 0.000 0.287 9 K C 1.158 177.430 176.600 -0.546 0.000 1.010 9 K CA 0.184 56.008 56.287 -0.773 0.000 0.889 9 K CB 0.815 33.161 32.500 -0.258 0.000 1.514 9 K HN 1.391 nan 8.250 nan 0.000 0.424 10 S N -0.380 115.245 115.700 -0.124 0.000 2.380 10 S HA -0.220 4.259 4.470 0.016 0.000 0.229 10 S C 1.882 176.485 174.600 0.005 0.000 1.043 10 S CA 1.497 59.737 58.200 0.068 0.000 1.038 10 S CB -1.321 61.953 63.200 0.123 0.000 0.872 10 S HN 0.804 nan 8.310 nan 0.000 0.456 11 G N 0.588 109.372 108.800 -0.025 0.000 2.408 11 G HA2 -0.061 3.909 3.960 0.016 0.000 0.217 11 G HA3 -0.061 3.909 3.960 0.016 0.000 0.217 11 G C 1.486 176.381 174.900 -0.008 0.000 1.150 11 G CA 0.715 45.808 45.100 -0.012 0.000 0.776 11 G HN 0.649 nan 8.290 nan 0.000 0.542 12 Q N -1.058 118.730 119.800 -0.021 0.000 2.280 12 Q HA 0.397 4.747 4.340 0.016 0.000 0.228 12 Q C 0.741 176.847 176.000 0.176 0.000 0.857 12 Q CA 0.248 56.089 55.803 0.063 0.000 0.939 12 Q CB 1.468 30.224 28.738 0.029 0.000 1.114 12 Q HN 0.486 nan 8.270 nan 0.000 0.514 13 G N 0.433 109.225 108.800 -0.014 0.000 2.587 13 G HA2 -0.188 3.782 3.960 0.016 0.000 0.686 13 G HA3 -0.188 3.782 3.960 0.016 0.000 0.686 13 G C -1.488 173.320 174.900 -0.154 0.000 1.236 13 G CA -1.015 44.051 45.100 -0.057 0.000 0.820 13 G HN 0.099 nan 8.290 nan 0.000 0.645 14 Y N 0.259 120.549 120.300 -0.017 0.000 2.360 14 Y HA 0.682 5.242 4.550 0.017 0.000 0.337 14 Y C 0.704 176.578 175.900 -0.043 0.000 1.039 14 Y CA -0.217 57.859 58.100 -0.040 0.000 1.109 14 Y CB 1.736 40.150 38.460 -0.077 0.000 1.201 14 Y HN 0.794 nan 8.280 nan 0.000 0.458 15 Y N 0.351 120.685 120.300 0.056 0.000 2.576 15 Y HA 0.831 5.391 4.550 0.017 0.000 0.346 15 Y C -1.623 174.300 175.900 0.038 0.000 1.018 15 Y CA -1.648 56.450 58.100 -0.004 0.000 1.050 15 Y CB 0.987 39.466 38.460 0.031 0.000 1.280 15 Y HN 0.434 nan 8.280 nan 0.000 0.474 16 V N 1.545 121.543 119.914 0.140 0.000 2.919 16 V HA 0.426 4.556 4.120 0.016 0.000 0.316 16 V C -0.798 175.399 176.094 0.172 0.000 1.077 16 V CA -0.892 61.458 62.300 0.083 0.000 0.977 16 V CB 1.860 33.689 31.823 0.010 0.000 1.039 16 V HN 0.988 nan 8.190 nan 0.000 0.441 17 E N 4.642 124.937 120.200 0.158 0.000 2.289 17 E HA 0.513 4.872 4.350 0.016 0.000 0.278 17 E C -0.865 175.772 176.600 0.061 0.000 1.032 17 E CA -0.284 56.204 56.400 0.147 0.000 0.854 17 E CB 0.935 30.734 29.700 0.165 0.000 1.046 17 E HN 0.679 nan 8.360 nan 0.000 0.409 18 M N 2.062 121.690 119.600 0.047 0.000 2.631 18 M HA 0.349 4.838 4.480 0.016 0.000 0.288 18 M C -0.890 175.420 176.300 0.017 0.000 1.260 18 M CA -0.943 54.361 55.300 0.007 0.000 0.842 18 M CB 2.584 35.172 32.600 -0.019 0.000 1.743 18 M HN 0.551 nan 8.290 nan 0.000 0.461 19 T N -0.301 114.260 114.554 0.011 0.000 2.861 19 T HA 0.785 5.145 4.350 0.016 0.000 0.287 19 T C -0.722 173.989 174.700 0.019 0.000 1.003 19 T CA -0.827 61.281 62.100 0.012 0.000 0.977 19 T CB 1.484 70.356 68.868 0.008 0.000 0.996 19 T HN 0.686 nan 8.240 nan 0.000 0.448 20 V N -0.736 119.173 119.914 -0.008 0.000 2.735 20 V HA 1.008 5.137 4.120 0.016 0.000 0.310 20 V C 0.388 176.505 176.094 0.039 0.000 1.061 20 V CA 0.198 62.477 62.300 -0.036 0.000 0.913 20 V CB 0.706 32.357 31.823 -0.287 0.000 1.005 20 V HN 2.048 nan 8.190 nan 0.000 0.428 21 G N 3.065 111.926 108.800 0.102 0.000 2.756 21 G HA2 0.139 4.109 3.960 0.016 0.000 0.678 21 G HA3 0.139 4.109 3.960 0.016 0.000 0.678 21 G C -0.420 174.544 174.900 0.106 0.000 1.349 21 G CA -0.303 44.896 45.100 0.165 0.000 0.847 21 G HN 1.841 nan 8.290 nan 0.000 0.548 22 S N 2.004 117.765 115.700 0.102 0.000 2.707 22 S HA 0.670 5.149 4.470 0.016 0.000 0.303 22 S C -2.494 172.140 174.600 0.056 0.000 1.132 22 S CA -0.717 57.523 58.200 0.067 0.000 1.046 22 S CB 2.428 65.665 63.200 0.062 0.000 1.004 22 S HN 0.674 nan 8.310 nan 0.000 0.483 23 P HA 0.221 nan 4.420 nan 0.000 0.270 23 P C -2.561 174.762 177.300 0.039 0.000 1.223 23 P CA -1.253 61.866 63.100 0.032 0.000 0.785 23 P CB -0.337 31.375 31.700 0.019 0.000 0.923 24 P HA -0.007 nan 4.420 nan 0.000 0.264 24 P C -0.848 176.468 177.300 0.027 0.000 1.193 24 P CA 0.507 63.626 63.100 0.032 0.000 0.763 24 P CB 0.471 32.182 31.700 0.019 0.000 0.810 25 Q N 1.592 121.413 119.800 0.034 0.000 2.347 25 Q HA 0.276 4.625 4.340 0.016 0.000 0.262 25 Q C -0.117 175.892 176.000 0.014 0.000 0.980 25 Q CA -0.461 55.358 55.803 0.026 0.000 0.867 25 Q CB 1.219 29.995 28.738 0.062 0.000 1.242 25 Q HN 0.372 nan 8.270 nan 0.000 0.453 26 T N 3.724 118.284 114.554 0.010 0.000 2.884 26 T HA 0.444 4.804 4.350 0.016 0.000 0.298 26 T C -0.220 174.492 174.700 0.020 0.000 0.998 26 T CA 0.032 62.142 62.100 0.017 0.000 1.124 26 T CB 0.226 69.108 68.868 0.022 0.000 0.931 26 T HN 0.344 nan 8.240 nan 0.000 0.531 27 L N 3.286 124.529 121.223 0.033 0.000 2.472 27 L HA 0.434 4.784 4.340 0.016 0.000 0.260 27 L C -0.543 176.371 176.870 0.074 0.000 0.963 27 L CA -1.193 53.671 54.840 0.039 0.000 0.829 27 L CB 2.126 44.200 42.059 0.024 0.000 1.348 27 L HN 0.437 nan 8.230 nan 0.000 0.408 28 N N 3.283 122.024 118.700 0.067 0.000 2.419 28 N HA 0.444 5.194 4.740 0.016 0.000 0.264 28 N C -0.943 174.658 175.510 0.150 0.000 1.031 28 N CA -0.329 52.792 53.050 0.118 0.000 0.951 28 N CB 1.619 40.043 38.487 -0.104 0.000 1.101 28 N HN 0.306 nan 8.380 nan 0.000 0.488 29 I N 2.797 123.478 120.570 0.186 0.000 2.362 29 I HA 0.234 4.413 4.170 0.016 0.000 0.289 29 I C 0.376 176.514 176.117 0.035 0.000 0.994 29 I CA -0.977 60.396 61.300 0.123 0.000 1.158 29 I CB 1.123 39.183 38.000 0.100 0.000 1.315 29 I HN 0.289 nan 8.210 nan 0.000 0.451 30 L N 7.699 128.803 121.223 -0.198 0.000 2.499 30 L HA 0.136 4.485 4.340 0.016 0.000 0.273 30 L C -0.175 176.535 176.870 -0.266 0.000 1.195 30 L CA 0.331 54.886 54.840 -0.475 0.000 0.882 30 L CB 0.690 41.996 42.059 -1.255 0.000 1.133 30 L HN 0.346 nan 8.230 nan 0.000 0.483 31 V N 5.282 125.089 119.914 -0.179 0.000 2.389 31 V HA 0.199 4.328 4.120 0.016 0.000 0.264 31 V C -0.364 175.642 176.094 -0.147 0.000 1.049 31 V CA -0.142 62.063 62.300 -0.157 0.000 0.932 31 V CB 0.938 32.689 31.823 -0.121 0.000 1.011 31 V HN 0.829 nan 8.190 nan 0.000 0.475 32 D N 2.825 123.144 120.400 -0.135 0.000 2.440 32 D HA 0.275 4.925 4.640 0.016 0.000 0.252 32 D C 1.054 177.340 176.300 -0.025 0.000 1.180 32 D CA -0.207 53.751 54.000 -0.070 0.000 0.894 32 D CB 1.560 42.329 40.800 -0.051 0.000 1.111 32 D HN 0.575 nan 8.370 nan 0.000 0.544 33 T N -0.093 114.457 114.554 -0.007 0.000 3.148 33 T HA 0.131 4.491 4.350 0.016 0.000 0.253 33 T C 1.598 176.424 174.700 0.211 0.000 1.134 33 T CA 0.190 62.342 62.100 0.087 0.000 1.051 33 T CB 0.284 69.143 68.868 -0.015 0.000 0.959 33 T HN 0.312 nan 8.240 nan 0.000 0.525 34 G N 0.950 109.849 108.800 0.165 0.000 3.141 34 G HA2 0.412 4.382 3.960 0.016 0.000 0.218 34 G HA3 0.412 4.382 3.960 0.016 0.000 0.218 34 G C 0.362 175.390 174.900 0.213 0.000 1.170 34 G CA 0.133 45.368 45.100 0.225 0.000 0.769 34 G HN 0.762 nan 8.290 nan 0.000 0.546 35 S N -2.060 113.720 115.700 0.133 0.000 2.705 35 S HA 0.639 5.118 4.470 0.016 0.000 0.280 35 S C -0.051 174.564 174.600 0.026 0.000 1.174 35 S CA -0.334 57.920 58.200 0.090 0.000 0.823 35 S CB 1.808 65.181 63.200 0.288 0.000 1.162 35 S HN -0.092 nan 8.310 nan 0.000 0.487 36 S N 0.211 115.921 115.700 0.016 0.000 2.819 36 S HA 0.390 4.870 4.470 0.016 0.000 0.249 36 S C -0.600 174.069 174.600 0.115 0.000 1.030 36 S CA -0.443 57.775 58.200 0.030 0.000 1.052 36 S CB -0.415 62.775 63.200 -0.017 0.000 1.017 36 S HN 0.673 nan 8.310 nan 0.000 0.576 37 N N 1.238 120.048 118.700 0.183 0.000 2.399 37 N HA 0.473 5.223 4.740 0.016 0.000 0.295 37 N C -1.406 174.318 175.510 0.357 0.000 1.048 37 N CA -0.450 52.764 53.050 0.273 0.000 0.886 37 N CB 0.889 39.572 38.487 0.326 0.000 1.185 37 N HN 0.108 nan 8.380 nan 0.000 0.487 38 F N 2.636 122.668 119.950 0.136 0.000 2.371 38 F HA 0.732 5.269 4.527 0.016 0.000 0.363 38 F C -0.564 175.248 175.800 0.020 0.000 1.122 38 F CA -1.380 56.652 58.000 0.053 0.000 1.129 38 F CB -0.181 38.843 39.000 0.041 0.000 1.173 38 F HN 0.496 nan 8.300 nan 0.000 0.489 39 A N 5.576 128.257 122.820 -0.232 0.000 2.475 39 A HA 0.852 5.182 4.320 0.016 0.000 0.301 39 A C -1.509 175.798 177.584 -0.462 0.000 1.059 39 A CA -0.309 51.422 52.037 -0.509 0.000 0.710 39 A CB 1.669 20.145 19.000 -0.873 0.000 1.288 39 A HN 1.222 nan 8.150 nan 0.000 0.408 40 V N -1.038 118.632 119.914 -0.407 0.000 3.049 40 V HA 0.915 5.045 4.120 0.016 0.000 0.309 40 V C 0.338 176.428 176.094 -0.007 0.000 1.148 40 V CA -0.294 61.914 62.300 -0.153 0.000 0.990 40 V CB 1.242 32.934 31.823 -0.218 0.000 1.039 40 V HN 1.782 nan 8.190 nan 0.000 0.430 41 G N 1.197 110.085 108.800 0.146 0.000 2.340 41 G HA2 0.515 4.484 3.960 0.016 0.000 0.245 41 G HA3 0.515 4.484 3.960 0.016 0.000 0.245 41 G C 0.583 175.565 174.900 0.136 0.000 1.294 41 G CA 0.178 45.347 45.100 0.115 0.000 0.896 41 G HN 1.899 nan 8.290 nan 0.000 0.522 42 A N 1.505 124.378 122.820 0.089 0.000 2.545 42 A HA 0.774 5.104 4.320 0.016 0.000 0.263 42 A C 0.861 178.474 177.584 0.049 0.000 1.202 42 A CA 0.782 52.901 52.037 0.137 0.000 0.959 42 A CB 0.208 19.229 19.000 0.035 0.000 1.124 42 A HN 1.770 nan 8.150 nan 0.000 0.543 43 A N 0.008 122.665 122.820 -0.272 0.000 2.574 43 A HA 0.711 5.041 4.320 0.016 0.000 0.297 43 A C -3.222 173.793 177.584 -0.949 0.000 1.062 43 A CA -1.516 50.171 52.037 -0.583 0.000 0.686 43 A CB 0.481 19.343 19.000 -0.230 0.000 1.285 43 A HN 0.006 nan 8.150 nan 0.000 0.403 44 P HA 0.093 nan 4.420 nan 0.000 0.261 44 P C -0.808 176.301 177.300 -0.319 0.000 1.165 44 P CA 0.934 63.647 63.100 -0.645 0.000 0.759 44 P CB 0.059 31.565 31.700 -0.323 0.000 0.772 45 H N 5.165 124.031 119.070 -0.341 0.000 2.865 45 H HA 0.198 4.764 4.556 0.016 0.000 0.362 45 H C -1.953 173.243 175.328 -0.221 0.000 1.114 45 H CA -2.103 53.776 56.048 -0.282 0.000 1.208 45 H CB 2.314 31.863 29.762 -0.356 0.000 1.727 45 H HN 0.208 nan 8.280 nan 0.000 0.534 46 P HA -0.131 nan 4.420 nan 0.000 0.220 46 P C 0.732 178.125 177.300 0.155 0.000 1.144 46 P CA 1.041 64.013 63.100 -0.213 0.000 0.800 46 P CB 0.107 31.530 31.700 -0.463 0.000 0.772 47 F N -0.959 119.164 119.950 0.288 0.000 2.695 47 F HA 0.303 4.840 4.527 0.016 0.000 0.303 47 F C 1.230 176.918 175.800 -0.186 0.000 1.091 47 F CA -0.788 57.239 58.000 0.046 0.000 1.300 47 F CB -0.436 38.569 39.000 0.007 0.000 1.071 47 F HN -0.201 nan 8.300 nan 0.000 0.578 48 L N -0.636 120.604 121.223 0.028 0.000 2.333 48 L HA 0.348 4.698 4.340 0.016 0.000 0.280 48 L C 1.082 178.004 176.870 0.088 0.000 1.004 48 L CA -0.438 54.314 54.840 -0.145 0.000 0.820 48 L CB 1.733 43.612 42.059 -0.299 0.000 1.247 48 L HN 0.119 nan 8.230 nan 0.000 0.416 49 H N 2.361 121.408 119.070 -0.037 0.000 2.512 49 H HA 0.098 4.663 4.556 0.016 0.000 0.279 49 H C 0.195 175.544 175.328 0.035 0.000 0.999 49 H CA 0.069 56.115 56.048 -0.002 0.000 1.283 49 H CB 0.479 30.226 29.762 -0.026 0.000 1.421 49 H HN 0.513 nan 8.280 nan 0.000 0.554 50 R N -0.277 120.317 120.500 0.155 0.000 2.766 50 R HA 0.408 4.757 4.340 0.016 0.000 0.270 50 R C -1.926 174.486 176.300 0.187 0.000 1.035 50 R CA -1.040 55.124 56.100 0.107 0.000 0.911 50 R CB 1.606 31.911 30.300 0.008 0.000 1.243 50 R HN 0.056 nan 8.270 nan 0.000 0.460 51 Y N -2.820 117.464 120.300 -0.026 0.000 2.702 51 Y HA 0.421 4.980 4.550 0.016 0.000 0.336 51 Y C -1.674 174.260 175.900 0.056 0.000 1.203 51 Y CA -1.735 56.355 58.100 -0.017 0.000 1.072 51 Y CB 0.265 38.692 38.460 -0.055 0.000 1.327 51 Y HN 0.607 nan 8.280 nan 0.000 0.456 52 Y N 2.683 122.996 120.300 0.021 0.000 2.526 52 Y HA 0.335 4.895 4.550 0.016 0.000 0.330 52 Y C -0.430 175.431 175.900 -0.065 0.000 1.156 52 Y CA -0.438 57.625 58.100 -0.062 0.000 1.419 52 Y CB 0.845 39.267 38.460 -0.063 0.000 1.250 52 Y HN 0.701 nan 8.280 nan 0.000 0.540 53 Q N 7.034 126.686 119.800 -0.247 0.000 2.607 53 Q HA 0.284 4.634 4.340 0.016 0.000 0.247 53 Q C 0.922 176.582 176.000 -0.567 0.000 1.033 53 Q CA -0.444 55.136 55.803 -0.372 0.000 0.769 53 Q CB 1.035 29.623 28.738 -0.250 0.000 1.169 53 Q HN 0.801 nan 8.270 nan 0.000 0.508 54 R N 1.041 120.967 120.500 -0.956 0.000 2.103 54 R HA -0.213 4.136 4.340 0.016 0.000 0.242 54 R C 1.941 177.932 176.300 -0.514 0.000 1.142 54 R CA 1.648 57.127 56.100 -1.035 0.000 0.960 54 R CB 0.028 29.430 30.300 -1.495 0.000 0.858 54 R HN 0.532 nan 8.270 nan 0.000 0.439 55 Q N 1.098 120.692 119.800 -0.342 0.000 2.541 55 Q HA -0.103 4.247 4.340 0.016 0.000 0.215 55 Q C 1.191 177.133 176.000 -0.097 0.000 0.977 55 Q CA 1.318 57.026 55.803 -0.157 0.000 0.934 55 Q CB 0.010 28.680 28.738 -0.113 0.000 0.988 55 Q HN 0.464 nan 8.270 nan 0.000 0.521 56 L N -0.095 121.059 121.223 -0.116 0.000 2.766 56 L HA 0.292 4.642 4.340 0.016 0.000 0.242 56 L C 0.548 177.412 176.870 -0.010 0.000 1.136 56 L CA -0.212 54.594 54.840 -0.057 0.000 0.933 56 L CB 0.683 42.701 42.059 -0.069 0.000 1.241 56 L HN -0.014 nan 8.230 nan 0.000 0.522 57 S N -0.166 115.537 115.700 0.006 0.000 2.420 57 S HA 0.151 4.631 4.470 0.016 0.000 0.313 57 S C 1.295 175.967 174.600 0.121 0.000 1.079 57 S CA -0.327 57.928 58.200 0.092 0.000 1.104 57 S CB 1.150 64.458 63.200 0.181 0.000 0.969 57 S HN 0.332 nan 8.310 nan 0.000 0.471 58 S N 3.194 118.949 115.700 0.091 0.000 2.447 58 S HA -0.109 4.371 4.470 0.016 0.000 0.233 58 S C 1.424 176.081 174.600 0.095 0.000 1.006 58 S CA 1.325 59.574 58.200 0.081 0.000 0.957 58 S CB -0.794 62.438 63.200 0.054 0.000 0.773 58 S HN 0.844 nan 8.310 nan 0.000 0.507 59 T N -2.199 112.426 114.554 0.118 0.000 3.122 59 T HA 0.235 4.595 4.350 0.016 0.000 0.250 59 T C 0.197 174.984 174.700 0.146 0.000 1.067 59 T CA -0.638 61.526 62.100 0.107 0.000 0.966 59 T CB -0.687 68.237 68.868 0.094 0.000 1.002 59 T HN 0.440 nan 8.240 nan 0.000 0.542 60 Y N 3.070 123.414 120.300 0.074 0.000 2.497 60 Y HA 0.424 4.984 4.550 0.016 0.000 0.334 60 Y C 0.099 176.036 175.900 0.063 0.000 1.199 60 Y CA -1.157 56.998 58.100 0.090 0.000 1.425 60 Y CB 0.469 38.967 38.460 0.064 0.000 1.291 60 Y HN 0.046 nan 8.280 nan 0.000 0.562 61 R N 4.595 124.597 120.500 -0.830 0.000 2.502 61 R HA 0.173 4.523 4.340 0.016 0.000 0.300 61 R C -1.611 174.146 176.300 -0.905 0.000 0.984 61 R CA -1.018 54.665 56.100 -0.695 0.000 0.882 61 R CB 1.239 31.382 30.300 -0.261 0.000 1.180 61 R HN 0.643 nan 8.270 nan 0.000 0.444 62 D N 3.216 123.202 120.400 -0.690 0.000 2.312 62 D HA 0.101 4.750 4.640 0.016 0.000 0.252 62 D C 0.505 176.739 176.300 -0.110 0.000 1.150 62 D CA -0.133 53.695 54.000 -0.286 0.000 0.870 62 D CB 1.208 41.969 40.800 -0.063 0.000 1.153 62 D HN 0.479 nan 8.370 nan 0.000 0.457 63 L N 3.567 124.775 121.223 -0.024 0.000 2.607 63 L HA 0.240 4.590 4.340 0.016 0.000 0.228 63 L C 0.909 177.795 176.870 0.028 0.000 1.123 63 L CA -0.200 54.643 54.840 0.005 0.000 0.890 63 L CB -0.082 41.996 42.059 0.031 0.000 1.103 63 L HN 0.432 nan 8.230 nan 0.000 0.468 64 R N 1.009 121.532 120.500 0.039 0.000 3.322 64 R HA -0.214 4.135 4.340 0.016 0.000 0.253 64 R C -0.011 176.318 176.300 0.049 0.000 0.987 64 R CA 0.753 56.879 56.100 0.045 0.000 0.666 64 R CB -1.476 28.841 30.300 0.029 0.000 1.072 64 R HN 0.273 nan 8.270 nan 0.000 0.447 65 K N -0.231 120.207 120.400 0.064 0.000 2.501 65 K HA 0.457 4.787 4.320 0.016 0.000 0.252 65 K C -0.052 176.598 176.600 0.084 0.000 0.934 65 K CA -0.180 56.146 56.287 0.065 0.000 0.797 65 K CB 1.807 34.342 32.500 0.059 0.000 1.270 65 K HN 0.145 nan 8.250 nan 0.000 0.431 66 G N 1.213 110.061 108.800 0.079 0.000 2.504 66 G HA2 0.543 4.513 3.960 0.016 0.000 0.288 66 G HA3 0.543 4.513 3.960 0.016 0.000 0.288 66 G C -1.247 173.721 174.900 0.113 0.000 1.182 66 G CA -0.487 44.672 45.100 0.098 0.000 0.894 66 G HN 0.436 nan 8.290 nan 0.000 0.521 67 V N 0.567 120.573 119.914 0.154 0.000 2.969 67 V HA 0.678 4.807 4.120 0.016 0.000 0.304 67 V C -2.074 174.118 176.094 0.163 0.000 1.192 67 V CA -1.016 61.374 62.300 0.152 0.000 0.962 67 V CB 1.765 33.701 31.823 0.188 0.000 1.045 67 V HN 0.881 nan 8.190 nan 0.000 0.428 68 Y N 5.534 125.758 120.300 -0.127 0.000 2.391 68 Y HA 0.822 5.382 4.550 0.016 0.000 0.341 68 Y C -1.325 174.250 175.900 -0.542 0.000 0.965 68 Y CA -0.665 57.265 58.100 -0.282 0.000 1.067 68 Y CB 2.213 40.568 38.460 -0.175 0.000 1.199 68 Y HN 0.511 nan 8.280 nan 0.000 0.450 69 V N 8.647 127.615 119.914 -1.577 0.000 2.447 69 V HA 0.433 4.562 4.120 0.016 0.000 0.292 69 V C -2.601 172.486 176.094 -1.679 0.000 1.021 69 V CA -1.511 59.791 62.300 -1.664 0.000 0.850 69 V CB 1.727 32.485 31.823 -1.774 0.000 1.005 69 V HN 0.663 nan 8.190 nan 0.000 0.426 70 P HA 0.576 nan 4.420 nan 0.000 0.301 70 P C -1.713 175.206 177.300 -0.635 0.000 1.337 70 P CA -0.495 62.132 63.100 -0.788 0.000 0.889 70 P CB 1.818 33.202 31.700 -0.526 0.000 1.050 71 Y N -0.558 119.644 120.300 -0.165 0.000 2.675 71 Y HA 0.310 4.870 4.550 0.016 0.000 0.328 71 Y C 2.355 178.245 175.900 -0.016 0.000 1.092 71 Y CA -0.461 57.608 58.100 -0.052 0.000 1.190 71 Y CB -0.003 38.477 38.460 0.033 0.000 1.350 71 Y HN 0.182 nan 8.280 nan 0.000 0.525 72 T N -0.141 114.523 114.554 0.184 0.000 2.737 72 T HA -0.206 4.154 4.350 0.016 0.000 0.269 72 T C 0.314 175.071 174.700 0.096 0.000 1.040 72 T CA 1.737 63.891 62.100 0.091 0.000 1.142 72 T CB -0.220 68.682 68.868 0.058 0.000 0.861 72 T HN 0.375 nan 8.240 nan 0.000 0.456 73 Q N -0.257 119.625 119.800 0.138 0.000 2.350 73 Q HA 0.506 4.856 4.340 0.016 0.000 0.255 73 Q C -0.479 175.624 176.000 0.172 0.000 0.951 73 Q CA 0.277 56.152 55.803 0.120 0.000 0.751 73 Q CB 1.135 29.919 28.738 0.077 0.000 1.296 73 Q HN 0.403 nan 8.270 nan 0.000 0.453 74 G N 2.671 111.587 108.800 0.195 0.000 2.587 74 G HA2 0.234 4.203 3.960 0.016 0.000 0.686 74 G HA3 0.234 4.203 3.960 0.016 0.000 0.686 74 G C -1.583 173.506 174.900 0.315 0.000 1.236 74 G CA -0.333 44.927 45.100 0.266 0.000 0.820 74 G HN 0.857 nan 8.290 nan 0.000 0.645 75 K N -0.786 119.771 120.400 0.261 0.000 2.607 75 K HA 0.785 5.114 4.320 0.016 0.000 0.287 75 K C -0.817 175.796 176.600 0.021 0.000 0.996 75 K CA -1.029 55.274 56.287 0.027 0.000 0.876 75 K CB 1.714 34.196 32.500 -0.030 0.000 1.496 75 K HN 1.731 nan 8.250 nan 0.000 0.415 76 W N 0.122 121.336 121.300 -0.144 0.000 3.066 76 W HA 0.601 5.271 4.660 0.016 0.000 0.330 76 W C -1.718 174.794 176.519 -0.012 0.000 1.253 76 W CA -0.572 56.689 57.345 -0.139 0.000 1.187 76 W CB 1.232 30.432 29.460 -0.432 0.000 1.434 76 W HN 0.802 nan 8.180 nan 0.000 0.572 77 E N 0.442 120.949 120.200 0.511 0.000 2.288 77 E HA 0.688 5.047 4.350 0.016 0.000 0.268 77 E C -0.401 176.468 176.600 0.448 0.000 0.885 77 E CA -0.561 56.100 56.400 0.436 0.000 0.767 77 E CB 2.633 32.493 29.700 0.267 0.000 1.220 77 E HN 0.786 nan 8.360 nan 0.000 0.427 78 G N 1.832 110.868 108.800 0.394 0.000 2.548 78 G HA2 0.312 4.282 3.960 0.016 0.000 0.301 78 G HA3 0.312 4.282 3.960 0.016 0.000 0.301 78 G C -1.488 173.529 174.900 0.195 0.000 1.349 78 G CA -0.737 44.510 45.100 0.244 0.000 0.792 78 G HN 0.475 nan 8.290 nan 0.000 0.481 79 E N 0.020 120.303 120.200 0.138 0.000 2.171 79 E HA 0.489 4.849 4.350 0.016 0.000 0.271 79 E C -0.476 176.215 176.600 0.151 0.000 0.916 79 E CA -0.616 55.865 56.400 0.134 0.000 0.774 79 E CB 2.576 32.343 29.700 0.112 0.000 1.128 79 E HN 0.273 nan 8.360 nan 0.000 0.403 80 L N 1.958 123.271 121.223 0.150 0.000 2.395 80 L HA 0.629 4.979 4.340 0.016 0.000 0.269 80 L C 0.671 177.639 176.870 0.164 0.000 1.133 80 L CA -0.066 54.864 54.840 0.150 0.000 0.812 80 L CB 0.892 43.026 42.059 0.125 0.000 1.125 80 L HN 0.739 nan 8.230 nan 0.000 0.452 81 G N 0.317 109.223 108.800 0.176 0.000 2.495 81 G HA2 0.543 4.513 3.960 0.016 0.000 0.294 81 G HA3 0.543 4.513 3.960 0.016 0.000 0.294 81 G C -1.260 173.731 174.900 0.151 0.000 1.397 81 G CA -0.122 45.071 45.100 0.155 0.000 0.790 81 G HN 0.605 nan 8.290 nan 0.000 0.486 82 T N -1.976 112.627 114.554 0.082 0.000 2.901 82 T HA 0.807 5.166 4.350 0.016 0.000 0.293 82 T C -1.418 173.377 174.700 0.158 0.000 1.084 82 T CA -0.594 61.576 62.100 0.116 0.000 1.008 82 T CB 2.945 71.849 68.868 0.060 0.000 1.170 82 T HN 0.713 nan 8.240 nan 0.000 0.509 83 D N -0.304 120.202 120.400 0.177 0.000 2.725 83 D HA 0.298 4.948 4.640 0.016 0.000 0.292 83 D C -1.053 175.336 176.300 0.149 0.000 1.288 83 D CA -0.627 53.489 54.000 0.194 0.000 0.784 83 D CB 1.644 42.624 40.800 0.300 0.000 1.308 83 D HN 0.695 nan 8.370 nan 0.000 0.429 84 L N 1.026 122.326 121.223 0.128 0.000 2.380 84 L HA 0.517 4.867 4.340 0.016 0.000 0.273 84 L C -0.048 176.889 176.870 0.112 0.000 1.138 84 L CA -0.532 54.368 54.840 0.100 0.000 0.832 84 L CB 1.087 43.190 42.059 0.074 0.000 1.124 84 L HN 0.094 nan 8.230 nan 0.000 0.454 85 V N 1.822 121.811 119.914 0.125 0.000 2.962 85 V HA 0.644 4.773 4.120 0.016 0.000 0.313 85 V C -0.302 175.859 176.094 0.111 0.000 1.099 85 V CA -0.468 61.919 62.300 0.146 0.000 0.971 85 V CB 2.237 34.221 31.823 0.267 0.000 1.028 85 V HN 0.861 nan 8.190 nan 0.000 0.430 86 S N 2.371 118.116 115.700 0.075 0.000 2.607 86 S HA 0.717 5.197 4.470 0.016 0.000 0.273 86 S C -1.042 173.569 174.600 0.018 0.000 1.148 86 S CA -0.540 57.688 58.200 0.047 0.000 0.833 86 S CB 1.962 65.175 63.200 0.022 0.000 1.130 86 S HN 0.559 nan 8.310 nan 0.000 0.470 87 I N 2.598 123.176 120.570 0.012 0.000 2.495 87 I HA 0.271 4.451 4.170 0.016 0.000 0.277 87 I C -2.039 174.055 176.117 -0.039 0.000 1.045 87 I CA -2.165 59.129 61.300 -0.009 0.000 1.135 87 I CB 1.783 39.792 38.000 0.015 0.000 1.241 87 I HN 0.388 nan 8.210 nan 0.000 0.469 88 P HA -0.223 nan 4.420 nan 0.000 0.218 88 P C 0.344 177.461 177.300 -0.305 0.000 1.165 88 P CA 1.659 64.606 63.100 -0.256 0.000 0.922 88 P CB 0.022 31.490 31.700 -0.387 0.000 0.794 89 H N -0.730 118.361 119.070 0.035 0.000 2.588 89 H HA 0.575 5.141 4.556 0.016 0.000 0.223 89 H C 0.985 176.340 175.328 0.045 0.000 1.804 89 H CA 0.203 56.274 56.048 0.039 0.000 1.269 89 H CB -0.402 29.380 29.762 0.034 0.000 1.670 89 H HN 0.160 nan 8.280 nan 0.000 0.539 90 G N 1.232 110.099 108.800 0.112 0.000 2.650 90 G HA2 0.231 4.201 3.960 0.016 0.000 0.310 90 G HA3 0.231 4.201 3.960 0.016 0.000 0.310 90 G C -2.828 172.129 174.900 0.094 0.000 1.270 90 G CA -1.055 44.106 45.100 0.103 0.000 0.810 90 G HN 0.017 nan 8.290 nan 0.000 0.493 91 P HA 0.118 nan 4.420 nan 0.000 0.268 91 P C -0.749 176.578 177.300 0.045 0.000 1.208 91 P CA -0.194 62.952 63.100 0.077 0.000 0.777 91 P CB 0.609 32.344 31.700 0.058 0.000 0.875 92 N N 1.478 120.201 118.700 0.038 0.000 2.968 92 N HA 0.218 4.968 4.740 0.016 0.000 0.271 92 N C 0.012 175.522 175.510 0.001 0.000 1.174 92 N CA 0.042 53.103 53.050 0.018 0.000 1.096 92 N CB -0.008 38.490 38.487 0.020 0.000 1.403 92 N HN 0.294 nan 8.380 nan 0.000 0.522 93 V N -1.851 118.059 119.914 -0.006 0.000 3.188 93 V HA 0.682 4.811 4.120 0.016 0.000 0.305 93 V C -0.335 175.748 176.094 -0.017 0.000 1.232 93 V CA -0.709 61.576 62.300 -0.025 0.000 1.043 93 V CB 2.250 34.043 31.823 -0.050 0.000 1.068 93 V HN 0.103 nan 8.190 nan 0.000 0.439 94 T N 1.936 116.475 114.554 -0.024 0.000 2.881 94 T HA 0.777 5.137 4.350 0.016 0.000 0.290 94 T C -0.584 174.102 174.700 -0.023 0.000 1.000 94 T CA -0.238 61.859 62.100 -0.006 0.000 0.978 94 T CB 1.430 70.300 68.868 0.004 0.000 0.997 94 T HN 1.734 nan 8.240 nan 0.000 0.443 95 V N 1.179 121.086 119.914 -0.013 0.000 2.962 95 V HA 0.753 4.883 4.120 0.016 0.000 0.313 95 V C -0.517 175.584 176.094 0.011 0.000 1.099 95 V CA -1.513 60.761 62.300 -0.043 0.000 0.971 95 V CB 2.053 33.791 31.823 -0.142 0.000 1.028 95 V HN 0.845 nan 8.190 nan 0.000 0.430 96 R N 2.064 122.566 120.500 0.004 0.000 2.221 96 R HA 0.797 5.147 4.340 0.016 0.000 0.327 96 R C -0.272 176.061 176.300 0.055 0.000 1.033 96 R CA 0.370 56.497 56.100 0.045 0.000 0.887 96 R CB 0.958 31.276 30.300 0.030 0.000 1.057 96 R HN 1.270 nan 8.270 nan 0.000 0.455 97 A N 4.028 126.930 122.820 0.136 0.000 2.479 97 A HA 0.443 4.772 4.320 0.016 0.000 0.296 97 A C -1.054 176.670 177.584 0.233 0.000 1.121 97 A CA -1.069 51.081 52.037 0.188 0.000 0.743 97 A CB 1.320 20.523 19.000 0.337 0.000 1.323 97 A HN 0.781 nan 8.150 nan 0.000 0.415 98 N N 0.376 119.215 118.700 0.232 0.000 2.513 98 N HA 0.406 5.156 4.740 0.016 0.000 0.268 98 N C -0.944 174.730 175.510 0.273 0.000 1.180 98 N CA 0.596 53.773 53.050 0.212 0.000 0.948 98 N CB 0.753 39.347 38.487 0.179 0.000 1.083 98 N HN 0.513 nan 8.380 nan 0.000 0.455 99 I N 0.856 121.524 120.570 0.164 0.000 2.534 99 I HA 0.306 4.486 4.170 0.016 0.000 0.288 99 I C -0.443 175.684 176.117 0.017 0.000 1.077 99 I CA -0.962 60.331 61.300 -0.011 0.000 1.051 99 I CB 1.971 39.914 38.000 -0.095 0.000 1.234 99 I HN 0.377 nan 8.210 nan 0.000 0.425 100 A N 4.976 127.745 122.820 -0.084 0.000 2.252 100 A HA 0.779 5.109 4.320 0.016 0.000 0.309 100 A C 0.146 177.645 177.584 -0.141 0.000 1.285 100 A CA -0.440 51.574 52.037 -0.038 0.000 0.900 100 A CB 0.678 19.676 19.000 -0.004 0.000 1.157 100 A HN 0.794 nan 8.150 nan 0.000 0.536 101 A N 4.061 126.883 122.820 0.002 0.000 2.415 101 A HA 0.531 4.861 4.320 0.016 0.000 0.309 101 A C 0.110 177.668 177.584 -0.043 0.000 1.356 101 A CA -0.357 51.692 52.037 0.021 0.000 0.998 101 A CB -0.531 18.508 19.000 0.065 0.000 1.145 101 A HN 0.773 nan 8.150 nan 0.000 0.545 102 I N 3.425 123.908 120.570 -0.146 0.000 2.581 102 I HA -0.002 4.178 4.170 0.016 0.000 0.285 102 I C 1.607 177.745 176.117 0.035 0.000 1.129 102 I CA 0.506 61.734 61.300 -0.121 0.000 1.397 102 I CB 0.704 38.549 38.000 -0.259 0.000 1.399 102 I HN 0.821 nan 8.210 nan 0.000 0.537 103 T N 1.210 115.813 114.554 0.082 0.000 2.990 103 T HA 0.255 4.614 4.350 0.016 0.000 0.250 103 T C 0.563 175.328 174.700 0.109 0.000 1.041 103 T CA -0.036 62.109 62.100 0.075 0.000 1.010 103 T CB 0.477 69.382 68.868 0.062 0.000 1.003 103 T HN 0.435 nan 8.240 nan 0.000 0.499 104 E N 1.329 121.629 120.200 0.167 0.000 2.343 104 E HA 0.599 4.959 4.350 0.016 0.000 0.278 104 E C -1.306 175.445 176.600 0.251 0.000 0.910 104 E CA -0.439 56.072 56.400 0.185 0.000 0.757 104 E CB 2.443 32.234 29.700 0.151 0.000 1.218 104 E HN 0.434 nan 8.360 nan 0.000 0.435 105 S N 0.754 116.610 115.700 0.259 0.000 2.552 105 S HA 0.589 5.069 4.470 0.016 0.000 0.272 105 S C -1.632 173.124 174.600 0.260 0.000 1.150 105 S CA -1.005 57.359 58.200 0.273 0.000 0.849 105 S CB 2.302 65.657 63.200 0.259 0.000 1.113 105 S HN 0.358 nan 8.310 nan 0.000 0.458 106 D N 0.454 121.001 120.400 0.246 0.000 2.736 106 D HA 0.450 5.100 4.640 0.016 0.000 0.243 106 D C -0.733 175.708 176.300 0.236 0.000 1.304 106 D CA -0.436 53.696 54.000 0.219 0.000 0.934 106 D CB 0.905 41.806 40.800 0.168 0.000 1.382 106 D HN 0.730 nan 8.370 nan 0.000 0.571 107 K N 2.158 122.701 120.400 0.238 0.000 3.069 107 K HA -0.257 4.073 4.320 0.016 0.000 0.267 107 K C 0.050 176.785 176.600 0.224 0.000 1.082 107 K CA 0.628 57.045 56.287 0.216 0.000 0.782 107 K CB -1.334 31.267 32.500 0.168 0.000 1.230 107 K HN 0.459 nan 8.250 nan 0.000 0.488 108 F N 0.407 120.381 119.950 0.041 0.000 2.289 108 F HA 0.252 4.789 4.527 0.016 0.000 0.280 108 F C 0.668 176.395 175.800 -0.121 0.000 1.045 108 F CA 0.044 57.996 58.000 -0.080 0.000 1.236 108 F CB 0.266 39.133 39.000 -0.222 0.000 1.116 108 F HN -0.089 nan 8.300 nan 0.000 0.550 109 F N 2.472 122.383 119.950 -0.065 0.000 2.506 109 F HA 0.234 4.771 4.527 0.016 0.000 0.351 109 F C 0.215 175.819 175.800 -0.327 0.000 1.136 109 F CA -0.492 57.236 58.000 -0.452 0.000 1.298 109 F CB 0.029 38.783 39.000 -0.409 0.000 1.145 109 F HN -0.217 nan 8.300 nan 0.000 0.593 110 I N 2.455 122.716 120.570 -0.515 0.000 2.378 110 I HA 0.137 4.317 4.170 0.016 0.000 0.291 110 I C -0.154 175.554 176.117 -0.682 0.000 0.992 110 I CA -0.937 60.075 61.300 -0.480 0.000 1.154 110 I CB 1.128 38.893 38.000 -0.391 0.000 1.315 110 I HN 0.478 nan 8.210 nan 0.000 0.448 111 N N 4.251 122.326 118.700 -1.042 0.000 2.440 111 N HA 0.266 5.016 4.740 0.016 0.000 0.265 111 N C 1.119 176.303 175.510 -0.543 0.000 1.239 111 N CA 1.616 54.007 53.050 -1.097 0.000 0.909 111 N CB 0.563 38.145 38.487 -1.508 0.000 1.066 111 N HN 0.894 nan 8.380 nan 0.000 0.474 112 G N 1.648 110.206 108.800 -0.402 0.000 2.199 112 G HA2 -0.343 3.627 3.960 0.016 0.000 0.254 112 G HA3 -0.343 3.627 3.960 0.016 0.000 0.254 112 G C 1.097 175.834 174.900 -0.272 0.000 0.982 112 G CA 0.812 45.755 45.100 -0.262 0.000 0.632 112 G HN 0.900 nan 8.290 nan 0.000 0.529 113 S N 0.110 115.565 115.700 -0.409 0.000 2.423 113 S HA -0.045 4.435 4.470 0.016 0.000 0.231 113 S C 1.432 175.810 174.600 -0.370 0.000 1.014 113 S CA 1.613 59.589 58.200 -0.373 0.000 0.965 113 S CB -0.349 62.416 63.200 -0.725 0.000 0.785 113 S HN 1.562 nan 8.310 nan 0.000 0.495 114 N N 0.275 118.657 118.700 -0.530 0.000 2.948 114 N HA -0.126 4.624 4.740 0.016 0.000 0.239 114 N C -0.582 174.530 175.510 -0.663 0.000 0.954 114 N CA 1.024 53.752 53.050 -0.536 0.000 0.941 114 N CB -1.420 36.873 38.487 -0.323 0.000 1.101 114 N HN 0.869 nan 8.380 nan 0.000 0.579 115 W N 0.343 121.286 121.300 -0.594 0.000 2.606 115 W HA 0.615 5.285 4.660 0.016 0.000 0.332 115 W C -0.021 176.358 176.519 -0.233 0.000 1.052 115 W CA -0.564 56.488 57.345 -0.489 0.000 1.223 115 W CB 0.424 29.655 29.460 -0.382 0.000 1.383 115 W HN -0.093 nan 8.180 nan 0.000 0.524 116 E N 1.730 122.031 120.200 0.168 0.000 2.562 116 E HA 0.336 4.696 4.350 0.016 0.000 0.214 116 E C 0.668 177.503 176.600 0.393 0.000 0.979 116 E CA 0.022 56.488 56.400 0.111 0.000 1.002 116 E CB 1.367 31.040 29.700 -0.044 0.000 1.048 116 E HN 0.625 nan 8.360 nan 0.000 0.488 117 G N 0.052 109.147 108.800 0.490 0.000 2.721 117 G HA2 0.683 4.653 3.960 0.016 0.000 0.296 117 G HA3 0.683 4.653 3.960 0.016 0.000 0.296 117 G C -1.689 173.363 174.900 0.253 0.000 1.383 117 G CA -0.685 44.627 45.100 0.354 0.000 0.788 117 G HN 0.074 nan 8.290 nan 0.000 0.500 118 I N -0.640 120.033 120.570 0.171 0.000 2.686 118 I HA 0.644 4.824 4.170 0.016 0.000 0.295 118 I C -1.737 174.506 176.117 0.209 0.000 1.114 118 I CA -1.186 60.166 61.300 0.088 0.000 1.038 118 I CB 2.284 40.391 38.000 0.178 0.000 1.238 118 I HN 0.448 nan 8.210 nan 0.000 0.420 119 L N 7.365 128.625 121.223 0.061 0.000 2.313 119 L HA 0.618 4.968 4.340 0.016 0.000 0.273 119 L C -0.002 176.854 176.870 -0.024 0.000 1.028 119 L CA -0.067 54.763 54.840 -0.017 0.000 0.871 119 L CB 0.930 42.821 42.059 -0.279 0.000 1.242 119 L HN 0.632 nan 8.230 nan 0.000 0.434 120 G N 5.093 113.948 108.800 0.091 0.000 2.396 120 G HA2 0.323 4.293 3.960 0.016 0.000 0.292 120 G HA3 0.323 4.293 3.960 0.016 0.000 0.292 120 G C 0.535 175.438 174.900 0.005 0.000 1.106 120 G CA -0.358 44.788 45.100 0.078 0.000 1.055 120 G HN 0.729 nan 8.290 nan 0.000 0.424 121 L N 1.974 123.156 121.223 -0.068 0.000 2.592 121 L HA 0.223 4.572 4.340 0.016 0.000 0.227 121 L C 1.944 178.764 176.870 -0.085 0.000 1.127 121 L CA -0.162 54.594 54.840 -0.140 0.000 0.884 121 L CB -0.173 41.633 42.059 -0.422 0.000 1.065 121 L HN 0.579 nan 8.230 nan 0.000 0.457 122 A N -0.829 121.906 122.820 -0.141 0.000 2.260 122 A HA 0.364 4.694 4.320 0.016 0.000 0.278 122 A C -0.594 176.717 177.584 -0.454 0.000 1.269 122 A CA -0.147 51.603 52.037 -0.478 0.000 0.824 122 A CB 0.016 18.828 19.000 -0.313 0.000 1.238 122 A HN 0.098 nan 8.150 nan 0.000 0.507 123 Y N -1.616 118.561 120.300 -0.205 0.000 2.316 123 Y HA 0.422 4.981 4.550 0.016 0.000 0.324 123 Y C 1.677 177.557 175.900 -0.035 0.000 1.267 123 Y CA 0.202 58.258 58.100 -0.073 0.000 1.311 123 Y CB 0.699 39.129 38.460 -0.050 0.000 1.267 123 Y HN 0.680 nan 8.280 nan 0.000 0.516 124 A N 0.898 123.830 122.820 0.186 0.000 1.948 124 A HA -0.310 4.020 4.320 0.016 0.000 0.220 124 A C 2.038 179.668 177.584 0.077 0.000 1.177 124 A CA 2.102 54.203 52.037 0.106 0.000 0.636 124 A CB -0.885 18.175 19.000 0.100 0.000 0.815 124 A HN 0.951 nan 8.150 nan 0.000 0.449 125 E N 0.522 120.782 120.200 0.101 0.000 2.164 125 E HA -0.234 4.126 4.350 0.016 0.000 0.206 125 E C 1.414 178.051 176.600 0.062 0.000 1.032 125 E CA 2.045 58.495 56.400 0.085 0.000 0.832 125 E CB -0.454 29.330 29.700 0.139 0.000 0.742 125 E HN 0.831 nan 8.360 nan 0.000 0.460 126 I N -2.569 118.004 120.570 0.005 0.000 3.889 126 I HA 0.497 4.677 4.170 0.016 0.000 0.332 126 I C 0.308 176.364 176.117 -0.102 0.000 1.493 126 I CA -0.480 60.761 61.300 -0.098 0.000 1.158 126 I CB 0.263 38.037 38.000 -0.377 0.000 1.117 126 I HN 0.048 nan 8.210 nan 0.000 0.411 127 A N 1.740 124.538 122.820 -0.037 0.000 2.340 127 A HA 0.698 5.028 4.320 0.016 0.000 0.268 127 A C 0.005 177.571 177.584 -0.030 0.000 1.100 127 A CA -0.471 51.554 52.037 -0.020 0.000 0.803 127 A CB 0.558 19.576 19.000 0.031 0.000 1.043 127 A HN 0.353 nan 8.150 nan 0.000 0.488 128 R N 1.921 122.396 120.500 -0.042 0.000 2.532 128 R HA 0.399 4.749 4.340 0.016 0.000 0.295 128 R C -2.141 174.168 176.300 0.014 0.000 0.968 128 R CA -2.472 53.597 56.100 -0.052 0.000 0.916 128 R CB 1.058 31.262 30.300 -0.160 0.000 1.124 128 R HN 0.550 nan 8.270 nan 0.000 0.463 129 P HA -0.057 nan 4.420 nan 0.000 0.229 129 P C -0.635 176.671 177.300 0.010 0.000 1.160 129 P CA 0.886 63.994 63.100 0.013 0.000 0.777 129 P CB 0.504 32.224 31.700 0.033 0.000 0.814 130 D N -1.986 118.425 120.400 0.018 0.000 2.692 130 D HA 0.055 4.705 4.640 0.016 0.000 0.303 130 D C -0.251 176.064 176.300 0.026 0.000 1.278 130 D CA -0.653 53.358 54.000 0.018 0.000 0.852 130 D CB -0.362 40.450 40.800 0.020 0.000 1.375 130 D HN -0.300 nan 8.370 nan 0.000 0.453 131 D N -0.992 119.423 120.400 0.026 0.000 2.392 131 D HA -0.085 4.565 4.640 0.016 0.000 0.228 131 D C 1.277 177.600 176.300 0.039 0.000 1.003 131 D CA 0.897 54.918 54.000 0.034 0.000 0.917 131 D CB -0.208 40.610 40.800 0.030 0.000 0.890 131 D HN 0.286 nan 8.370 nan 0.000 0.532 132 S N -0.587 115.134 115.700 0.035 0.000 2.496 132 S HA -0.013 4.467 4.470 0.016 0.000 0.224 132 S C 0.822 175.450 174.600 0.046 0.000 0.996 132 S CA -0.540 57.681 58.200 0.036 0.000 0.927 132 S CB -0.397 62.821 63.200 0.030 0.000 0.774 132 S HN 0.240 nan 8.310 nan 0.000 0.524 133 L N 3.484 124.740 121.223 0.055 0.000 2.385 133 L HA 0.363 4.713 4.340 0.016 0.000 0.285 133 L C 0.211 177.129 176.870 0.081 0.000 1.125 133 L CA -0.242 54.641 54.840 0.071 0.000 0.890 133 L CB -0.132 41.976 42.059 0.081 0.000 1.251 133 L HN 0.304 nan 8.230 nan 0.000 0.445 134 E N 6.455 126.700 120.200 0.075 0.000 2.493 134 E HA 0.049 4.409 4.350 0.016 0.000 0.255 134 E C -2.133 174.527 176.600 0.101 0.000 0.999 134 E CA -1.274 55.172 56.400 0.076 0.000 0.934 134 E CB 0.525 30.256 29.700 0.052 0.000 0.940 134 E HN 0.439 nan 8.360 nan 0.000 0.473 135 P HA -0.038 nan 4.420 nan 0.000 0.272 135 P C -0.051 177.333 177.300 0.141 0.000 1.230 135 P CA -0.203 62.983 63.100 0.142 0.000 0.788 135 P CB 0.383 32.153 31.700 0.117 0.000 0.949 136 F N 1.908 121.876 119.950 0.030 0.000 2.043 136 F HA -0.254 4.283 4.527 0.016 0.000 0.297 136 F C 2.022 177.791 175.800 -0.051 0.000 1.121 136 F CA 1.583 59.548 58.000 -0.059 0.000 1.199 136 F CB -0.845 38.006 39.000 -0.248 0.000 0.968 136 F HN 0.211 nan 8.300 nan 0.000 0.478 137 F N 1.475 121.343 119.950 -0.137 0.000 2.161 137 F HA -0.250 4.287 4.527 0.017 0.000 0.300 137 F C 2.362 178.039 175.800 -0.205 0.000 1.089 137 F CA 2.153 60.017 58.000 -0.227 0.000 1.282 137 F CB -0.629 38.327 39.000 -0.073 0.000 1.010 137 F HN 0.085 nan 8.300 nan 0.000 0.485 138 D N -0.723 119.693 120.400 0.026 0.000 2.084 138 D HA -0.162 4.488 4.640 0.016 0.000 0.194 138 D C 2.385 178.605 176.300 -0.133 0.000 0.990 138 D CA 1.777 55.783 54.000 0.009 0.000 0.826 138 D CB -0.353 40.492 40.800 0.074 0.000 0.971 138 D HN 0.247 nan 8.370 nan 0.000 0.453 139 S N 1.050 116.635 115.700 -0.192 0.000 2.370 139 S HA -0.168 4.312 4.470 0.016 0.000 0.226 139 S C 1.955 176.352 174.600 -0.337 0.000 1.033 139 S CA 0.508 58.575 58.200 -0.222 0.000 1.011 139 S CB -0.329 62.741 63.200 -0.217 0.000 0.852 139 S HN 0.163 nan 8.310 nan 0.000 0.457 140 L N 1.829 122.704 121.223 -0.580 0.000 2.012 140 L HA -0.045 4.305 4.340 0.016 0.000 0.210 140 L C 2.167 178.777 176.870 -0.432 0.000 1.073 140 L CA 1.666 56.127 54.840 -0.631 0.000 0.748 140 L CB -0.676 40.796 42.059 -0.978 0.000 0.891 140 L HN 0.146 nan 8.230 nan 0.000 0.431 141 V N -0.523 119.150 119.914 -0.402 0.000 2.453 141 V HA -0.226 3.904 4.120 0.016 0.000 0.247 141 V C 2.566 178.598 176.094 -0.103 0.000 1.048 141 V CA 1.800 63.969 62.300 -0.218 0.000 1.049 141 V CB -0.604 31.150 31.823 -0.115 0.000 0.672 141 V HN 0.434 nan 8.190 nan 0.000 0.457 142 K N -0.248 120.093 120.400 -0.097 0.000 2.097 142 K HA -0.175 4.155 4.320 0.016 0.000 0.205 142 K C 2.154 178.722 176.600 -0.054 0.000 1.050 142 K CA 1.446 57.703 56.287 -0.050 0.000 0.938 142 K CB -0.117 32.358 32.500 -0.042 0.000 0.718 142 K HN 0.516 nan 8.250 nan 0.000 0.442 143 Q N -0.079 119.662 119.800 -0.099 0.000 2.398 143 Q HA -0.011 4.339 4.340 0.016 0.000 0.204 143 Q C 0.629 176.559 176.000 -0.116 0.000 0.932 143 Q CA 0.712 56.456 55.803 -0.098 0.000 0.916 143 Q CB 0.732 29.402 28.738 -0.114 0.000 1.024 143 Q HN 0.335 nan 8.270 nan 0.000 0.504 144 T N -4.200 110.285 114.554 -0.114 0.000 2.724 144 T HA 0.275 4.635 4.350 0.016 0.000 0.274 144 T C 0.016 174.727 174.700 0.017 0.000 0.984 144 T CA -0.770 61.255 62.100 -0.125 0.000 1.024 144 T CB 0.842 69.634 68.868 -0.127 0.000 1.320 144 T HN 0.107 nan 8.240 nan 0.000 0.555 145 H N -0.957 118.088 119.070 -0.042 0.000 2.507 145 H HA 0.448 5.014 4.556 0.016 0.000 0.294 145 H C -0.145 175.178 175.328 -0.009 0.000 1.064 145 H CA -0.599 55.438 56.048 -0.019 0.000 1.138 145 H CB 0.427 30.186 29.762 -0.004 0.000 1.515 145 H HN 0.187 nan 8.280 nan 0.000 0.547 146 V N 3.218 123.174 119.914 0.070 0.000 2.508 146 V HA 0.052 4.181 4.120 0.016 0.000 0.281 146 V C -1.826 174.295 176.094 0.045 0.000 1.041 146 V CA -1.617 60.706 62.300 0.038 0.000 1.016 146 V CB 0.678 32.465 31.823 -0.059 0.000 0.984 146 V HN 0.193 nan 8.190 nan 0.000 0.478 147 P HA -0.001 nan 4.420 nan 0.000 0.266 147 P C -0.026 177.382 177.300 0.180 0.000 1.193 147 P CA -0.075 63.096 63.100 0.118 0.000 0.770 147 P CB 0.260 32.037 31.700 0.128 0.000 0.836 148 N N 3.175 121.995 118.700 0.199 0.000 2.892 148 N HA 0.186 4.936 4.740 0.016 0.000 0.300 148 N C -0.861 174.872 175.510 0.373 0.000 1.211 148 N CA 0.351 53.611 53.050 0.350 0.000 1.158 148 N CB -1.135 37.507 38.487 0.258 0.000 1.455 148 N HN 0.344 nan 8.380 nan 0.000 0.524 149 L N 1.704 123.210 121.223 0.472 0.000 2.672 149 L HA 0.580 4.930 4.340 0.016 0.000 0.256 149 L C -1.941 175.113 176.870 0.307 0.000 0.946 149 L CA -0.915 54.061 54.840 0.226 0.000 0.889 149 L CB 0.985 43.098 42.059 0.090 0.000 1.441 149 L HN 0.168 nan 8.230 nan 0.000 0.418 150 F N 1.145 121.047 119.950 -0.080 0.000 2.654 150 F HA 0.878 5.415 4.527 0.017 0.000 0.308 150 F C -1.218 174.514 175.800 -0.113 0.000 1.108 150 F CA -0.356 57.579 58.000 -0.108 0.000 0.957 150 F CB 1.614 40.493 39.000 -0.200 0.000 1.309 150 F HN 0.492 nan 8.300 nan 0.000 0.446 151 S N 2.376 118.071 115.700 -0.009 0.000 2.548 151 S HA 0.878 5.357 4.470 0.016 0.000 0.286 151 S C -1.539 173.087 174.600 0.043 0.000 1.098 151 S CA -0.827 57.262 58.200 -0.185 0.000 0.930 151 S CB 1.950 64.867 63.200 -0.471 0.000 1.070 151 S HN 0.876 nan 8.310 nan 0.000 0.480 152 L N 1.780 123.010 121.223 0.013 0.000 2.362 152 L HA 0.580 4.930 4.340 0.016 0.000 0.275 152 L C -0.384 176.577 176.870 0.152 0.000 0.998 152 L CA -0.416 54.490 54.840 0.110 0.000 0.820 152 L CB 2.115 44.247 42.059 0.121 0.000 1.270 152 L HN 0.795 nan 8.230 nan 0.000 0.415 153 Q N 4.734 124.622 119.800 0.147 0.000 2.523 153 Q HA 0.439 4.788 4.340 0.016 0.000 0.251 153 Q C -1.638 174.304 176.000 -0.097 0.000 1.033 153 Q CA -0.514 55.358 55.803 0.115 0.000 0.746 153 Q CB 1.087 29.889 28.738 0.106 0.000 1.189 153 Q HN 0.621 nan 8.270 nan 0.000 0.508 154 L N 3.109 124.203 121.223 -0.216 0.000 2.281 154 L HA 0.421 4.770 4.340 0.016 0.000 0.285 154 L C -0.505 176.164 176.870 -0.336 0.000 1.074 154 L CA -0.729 53.762 54.840 -0.581 0.000 0.817 154 L CB 0.957 42.528 42.059 -0.813 0.000 1.168 154 L HN 0.619 nan 8.230 nan 0.000 0.434 155 c N 3.310 121.770 118.600 -0.234 0.000 2.239 155 c HA 0.486 5.066 4.570 0.016 0.000 0.323 155 c C 1.094 175.218 174.090 0.057 0.000 1.205 155 c CA -0.948 55.350 56.329 -0.052 0.000 1.584 155 c CB 0.107 42.598 42.510 -0.032 0.000 2.201 155 c HN 0.923 nan 8.230 nan 0.000 0.475 156 G N 1.987 110.809 108.800 0.036 0.000 2.403 156 G HA2 0.448 4.418 3.960 0.016 0.000 0.259 156 G HA3 0.448 4.418 3.960 0.016 0.000 0.259 156 G C 0.831 175.666 174.900 -0.109 0.000 1.244 156 G CA 0.263 45.380 45.100 0.030 0.000 0.849 156 G HN 0.984 nan 8.290 nan 0.000 0.532 157 A N 1.510 124.188 122.820 -0.238 0.000 1.969 157 A HA 0.360 4.690 4.320 0.016 0.000 0.218 157 A C 2.231 179.415 177.584 -0.667 0.000 1.169 157 A CA 1.893 53.592 52.037 -0.564 0.000 0.635 157 A CB -0.532 17.929 19.000 -0.899 0.000 0.810 157 A HN 2.295 nan 8.150 nan 0.000 0.445 158 G N -2.729 105.845 108.800 -0.377 0.000 2.194 158 G HA2 -0.173 3.797 3.960 0.016 0.000 0.236 158 G HA3 -0.173 3.797 3.960 0.016 0.000 0.236 158 G C 0.121 175.080 174.900 0.098 0.000 0.987 158 G CA 0.373 45.414 45.100 -0.099 0.000 0.635 158 G HN 1.488 nan 8.290 nan 0.000 0.520 159 F N -1.819 118.170 119.950 0.064 0.000 2.686 159 F HA 0.788 5.325 4.527 0.016 0.000 0.311 159 F C -2.896 172.904 175.800 -0.001 0.000 1.128 159 F CA -3.071 54.945 58.000 0.026 0.000 0.946 159 F CB 0.146 39.160 39.000 0.024 0.000 1.336 159 F HN -0.036 nan 8.300 nan 0.000 0.457 160 P HA 0.344 nan 4.420 nan 0.000 0.269 160 P C -1.100 176.294 177.300 0.156 0.000 1.209 160 P CA -0.041 63.115 63.100 0.093 0.000 0.776 160 P CB 0.663 32.394 31.700 0.052 0.000 0.876 161 L N 2.896 124.156 121.223 0.062 0.000 2.349 161 L HA 0.373 4.723 4.340 0.016 0.000 0.278 161 L C 0.708 177.603 176.870 0.042 0.000 0.996 161 L CA -0.920 53.962 54.840 0.071 0.000 0.825 161 L CB 1.340 43.408 42.059 0.015 0.000 1.243 161 L HN 0.458 nan 8.230 nan 0.000 0.412 162 N N 2.478 121.208 118.700 0.050 0.000 2.467 162 N HA -0.020 4.730 4.740 0.016 0.000 0.262 162 N C 0.630 176.154 175.510 0.023 0.000 1.234 162 N CA -0.390 52.677 53.050 0.028 0.000 0.952 162 N CB 1.450 39.953 38.487 0.027 0.000 1.158 162 N HN 0.612 nan 8.380 nan 0.000 0.463 163 Q N 1.571 121.378 119.800 0.011 0.000 2.084 163 Q HA -0.309 4.040 4.340 0.016 0.000 0.215 163 Q C 1.975 177.993 176.000 0.029 0.000 1.020 163 Q CA 3.472 59.282 55.803 0.013 0.000 0.887 163 Q CB -0.871 27.871 28.738 0.007 0.000 0.975 163 Q HN 0.857 nan 8.270 nan 0.000 0.413 164 S N -0.229 115.489 115.700 0.030 0.000 2.382 164 S HA -0.222 4.257 4.470 0.016 0.000 0.228 164 S C 1.716 176.341 174.600 0.042 0.000 1.027 164 S CA 1.391 59.612 58.200 0.036 0.000 0.991 164 S CB -0.705 62.512 63.200 0.028 0.000 0.823 164 S HN 0.727 nan 8.310 nan 0.000 0.469 165 E N 1.109 121.335 120.200 0.045 0.000 2.216 165 E HA -0.020 4.340 4.350 0.016 0.000 0.192 165 E C 1.914 178.545 176.600 0.051 0.000 0.988 165 E CA 1.013 57.445 56.400 0.054 0.000 0.834 165 E CB -0.570 29.173 29.700 0.072 0.000 0.772 165 E HN 0.484 nan 8.360 nan 0.000 0.479 166 V N 1.657 121.598 119.914 0.044 0.000 2.427 166 V HA -0.211 3.919 4.120 0.016 0.000 0.248 166 V C 2.367 178.498 176.094 0.062 0.000 1.051 166 V CA 1.302 63.624 62.300 0.037 0.000 1.048 166 V CB -0.492 31.349 31.823 0.030 0.000 0.666 166 V HN 0.238 nan 8.190 nan 0.000 0.456 167 L N -0.059 121.210 121.223 0.077 0.000 2.217 167 L HA 0.003 4.352 4.340 0.016 0.000 0.211 167 L C 2.499 179.415 176.870 0.076 0.000 1.107 167 L CA 1.243 56.145 54.840 0.102 0.000 0.783 167 L CB -0.472 41.644 42.059 0.095 0.000 0.919 167 L HN 0.342 nan 8.230 nan 0.000 0.442 168 A N -1.534 121.319 122.820 0.055 0.000 2.044 168 A HA 0.111 4.441 4.320 0.016 0.000 0.213 168 A C 1.356 178.959 177.584 0.033 0.000 1.169 168 A CA 0.179 52.242 52.037 0.043 0.000 0.724 168 A CB -0.012 19.012 19.000 0.040 0.000 0.840 168 A HN 0.267 nan 8.150 nan 0.000 0.463 169 S N -0.554 115.165 115.700 0.032 0.000 2.632 169 S HA 0.451 4.931 4.470 0.016 0.000 0.271 169 S C -0.101 174.500 174.600 0.001 0.000 1.260 169 S CA -0.470 57.743 58.200 0.022 0.000 1.010 169 S CB 1.594 64.812 63.200 0.029 0.000 0.965 169 S HN 0.127 nan 8.310 nan 0.000 0.534 170 V N 1.975 121.886 119.914 -0.004 0.000 2.461 170 V HA 0.372 4.502 4.120 0.016 0.000 0.275 170 V C 1.265 177.359 176.094 -0.000 0.000 1.047 170 V CA -0.027 62.262 62.300 -0.019 0.000 0.955 170 V CB 1.007 32.815 31.823 -0.024 0.000 0.988 170 V HN 1.125 nan 8.190 nan 0.000 0.471 171 G N 2.693 111.499 108.800 0.010 0.000 3.088 171 G HA2 0.561 4.531 3.960 0.016 0.000 0.217 171 G HA3 0.561 4.531 3.960 0.016 0.000 0.217 171 G C 0.534 175.482 174.900 0.080 0.000 1.159 171 G CA 0.561 45.737 45.100 0.126 0.000 0.760 171 G HN 1.304 nan 8.290 nan 0.000 0.550 172 G N -1.003 107.791 108.800 -0.010 0.000 2.325 172 G HA2 0.356 4.326 3.960 0.016 0.000 0.285 172 G HA3 0.356 4.326 3.960 0.016 0.000 0.285 172 G C -1.176 173.698 174.900 -0.044 0.000 1.303 172 G CA -0.185 44.880 45.100 -0.057 0.000 0.970 172 G HN 0.676 nan 8.290 nan 0.000 0.490 173 S N -0.424 115.258 115.700 -0.030 0.000 2.541 173 S HA 0.704 5.184 4.470 0.016 0.000 0.280 173 S C -0.407 174.217 174.600 0.040 0.000 1.112 173 S CA -0.413 57.791 58.200 0.006 0.000 0.925 173 S CB 1.725 64.936 63.200 0.019 0.000 1.067 173 S HN 0.950 nan 8.310 nan 0.000 0.479 174 M N 4.504 124.127 119.600 0.039 0.000 2.023 174 M HA 0.472 4.962 4.480 0.016 0.000 0.325 174 M C -1.693 174.645 176.300 0.063 0.000 0.963 174 M CA -0.671 54.662 55.300 0.055 0.000 0.928 174 M CB 0.143 32.747 32.600 0.007 0.000 1.429 174 M HN 0.434 nan 8.290 nan 0.000 0.404 175 I N 6.543 127.156 120.570 0.072 0.000 2.322 175 I HA 0.253 4.432 4.170 0.016 0.000 0.292 175 I C -0.063 176.040 176.117 -0.023 0.000 1.060 175 I CA -0.271 61.008 61.300 -0.035 0.000 1.309 175 I CB 0.133 38.058 38.000 -0.125 0.000 1.415 175 I HN 0.730 nan 8.210 nan 0.000 0.492 176 I N 5.478 126.051 120.570 0.006 0.000 2.325 176 I HA 0.336 4.516 4.170 0.016 0.000 0.291 176 I C 1.205 177.355 176.117 0.055 0.000 1.019 176 I CA 0.029 61.408 61.300 0.131 0.000 1.302 176 I CB 1.132 39.223 38.000 0.153 0.000 1.401 176 I HN 0.863 nan 8.210 nan 0.000 0.485 177 G N 4.102 112.995 108.800 0.154 0.000 2.157 177 G HA2 -0.128 3.842 3.960 0.016 0.000 0.248 177 G HA3 -0.128 3.842 3.960 0.016 0.000 0.248 177 G C 0.225 175.113 174.900 -0.020 0.000 0.979 177 G CA -0.131 45.039 45.100 0.116 0.000 0.650 177 G HN 1.120 nan 8.290 nan 0.000 0.529 178 G N -1.262 107.358 108.800 -0.299 0.000 2.554 178 G HA2 0.653 4.623 3.960 0.016 0.000 0.306 178 G HA3 0.653 4.623 3.960 0.016 0.000 0.306 178 G C -1.545 173.122 174.900 -0.388 0.000 1.320 178 G CA -0.494 44.344 45.100 -0.435 0.000 0.800 178 G HN 0.773 nan 8.290 nan 0.000 0.481 179 I N 1.237 121.712 120.570 -0.158 0.000 2.468 179 I HA 0.275 4.455 4.170 0.016 0.000 0.285 179 I C -1.322 174.864 176.117 0.115 0.000 1.039 179 I CA -0.630 60.691 61.300 0.036 0.000 1.074 179 I CB 2.153 40.193 38.000 0.067 0.000 1.228 179 I HN 0.350 nan 8.210 nan 0.000 0.436 180 D N 5.670 126.199 120.400 0.216 0.000 2.280 180 D HA 0.136 4.786 4.640 0.016 0.000 0.243 180 D C 0.912 177.240 176.300 0.047 0.000 1.129 180 D CA -0.169 53.917 54.000 0.144 0.000 0.848 180 D CB 0.937 41.829 40.800 0.154 0.000 1.107 180 D HN 0.498 nan 8.370 nan 0.000 0.471 181 H N 1.783 120.939 119.070 0.144 0.000 2.545 181 H HA -0.079 4.487 4.556 0.017 0.000 0.282 181 H C 1.837 176.967 175.328 -0.331 0.000 1.020 181 H CA 0.833 56.809 56.048 -0.121 0.000 1.243 181 H CB 0.138 29.834 29.762 -0.109 0.000 1.377 181 H HN 0.391 nan 8.280 nan 0.000 0.581 182 S N 0.275 115.922 115.700 -0.088 0.000 2.562 182 S HA 0.031 4.511 4.470 0.016 0.000 0.221 182 S C 1.751 176.246 174.600 -0.174 0.000 0.975 182 S CA 0.008 58.134 58.200 -0.123 0.000 0.918 182 S CB -0.386 62.778 63.200 -0.061 0.000 0.772 182 S HN 0.283 nan 8.310 nan 0.000 0.531 183 L N 0.629 121.698 121.223 -0.257 0.000 2.591 183 L HA 0.346 4.695 4.340 0.016 0.000 0.228 183 L C 0.324 177.080 176.870 -0.190 0.000 1.133 183 L CA -0.256 54.378 54.840 -0.343 0.000 0.880 183 L CB -0.507 41.093 42.059 -0.765 0.000 1.033 183 L HN 0.611 nan 8.230 nan 0.000 0.450 184 Y N -2.676 117.504 120.300 -0.200 0.000 2.689 184 Y HA 0.649 5.208 4.550 0.015 0.000 0.333 184 Y C -0.479 175.433 175.900 0.020 0.000 1.208 184 Y CA -1.359 56.717 58.100 -0.039 0.000 1.055 184 Y CB 0.948 39.450 38.460 0.069 0.000 1.304 184 Y HN -0.107 nan 8.280 nan 0.000 0.455 185 T N -1.028 113.638 114.554 0.187 0.000 2.907 185 T HA 0.807 5.167 4.350 0.016 0.000 0.290 185 T C 0.383 175.226 174.700 0.239 0.000 1.066 185 T CA -0.354 61.794 62.100 0.080 0.000 1.012 185 T CB 1.060 69.961 68.868 0.055 0.000 1.184 185 T HN 2.383 nan 8.240 nan 0.000 0.522 186 G N 1.121 110.009 108.800 0.147 0.000 2.697 186 G HA2 -0.040 3.930 3.960 0.016 0.000 0.240 186 G HA3 -0.040 3.930 3.960 0.016 0.000 0.240 186 G C -0.160 174.887 174.900 0.245 0.000 1.346 186 G CA -0.267 44.938 45.100 0.176 0.000 0.887 186 G HN 1.206 nan 8.290 nan 0.000 0.569 187 S N -1.030 114.786 115.700 0.192 0.000 2.672 187 S HA 0.675 5.155 4.470 0.016 0.000 0.276 187 S C 0.399 175.014 174.600 0.025 0.000 1.207 187 S CA -0.528 57.727 58.200 0.093 0.000 1.002 187 S CB 1.399 64.563 63.200 -0.060 0.000 0.998 187 S HN 0.646 nan 8.310 nan 0.000 0.542 188 L N 1.488 122.597 121.223 -0.191 0.000 2.282 188 L HA 0.436 4.786 4.340 0.016 0.000 0.288 188 L C -1.347 175.158 176.870 -0.609 0.000 1.033 188 L CA -0.349 54.251 54.840 -0.400 0.000 0.807 188 L CB 0.790 42.542 42.059 -0.511 0.000 1.209 188 L HN 0.655 nan 8.230 nan 0.000 0.423 189 W N 2.680 123.581 121.300 -0.665 0.000 2.573 189 W HA 0.464 5.134 4.660 0.015 0.000 0.326 189 W C -0.747 175.167 176.519 -1.008 0.000 1.049 189 W CA -0.225 56.577 57.345 -0.905 0.000 1.220 189 W CB 1.196 29.804 29.460 -1.419 0.000 1.373 189 W HN 0.209 nan 8.180 nan 0.000 0.507 190 Y N 1.345 121.432 120.300 -0.355 0.000 2.387 190 Y HA 0.548 5.107 4.550 0.016 0.000 0.336 190 Y C 0.519 176.539 175.900 0.200 0.000 1.067 190 Y CA -0.795 57.258 58.100 -0.079 0.000 1.114 190 Y CB 2.187 40.594 38.460 -0.088 0.000 1.208 190 Y HN 0.147 nan 8.280 nan 0.000 0.458 191 T N 5.329 120.186 114.554 0.506 0.000 2.841 191 T HA 0.456 4.815 4.350 0.016 0.000 0.283 191 T C -2.884 171.998 174.700 0.303 0.000 1.000 191 T CA -2.535 59.852 62.100 0.479 0.000 0.977 191 T CB 1.056 70.188 68.868 0.441 0.000 0.979 191 T HN 0.309 nan 8.240 nan 0.000 0.446 192 P HA 0.262 nan 4.420 nan 0.000 0.271 192 P C -0.468 176.943 177.300 0.185 0.000 1.216 192 P CA -0.236 62.970 63.100 0.176 0.000 0.776 192 P CB 0.610 32.394 31.700 0.141 0.000 0.881 193 I N 3.917 124.597 120.570 0.183 0.000 2.347 193 I HA 0.137 4.317 4.170 0.016 0.000 0.294 193 I C 2.214 178.442 176.117 0.184 0.000 1.090 193 I CA -0.204 61.234 61.300 0.229 0.000 1.314 193 I CB 0.332 38.499 38.000 0.280 0.000 1.423 193 I HN 0.445 nan 8.210 nan 0.000 0.503 194 R N 5.607 126.227 120.500 0.199 0.000 2.103 194 R HA -0.087 4.263 4.340 0.016 0.000 0.242 194 R C 0.813 177.188 176.300 0.124 0.000 1.142 194 R CA 1.519 57.716 56.100 0.162 0.000 0.960 194 R CB 0.238 30.653 30.300 0.192 0.000 0.858 194 R HN 0.611 nan 8.270 nan 0.000 0.439 195 R N -0.014 120.595 120.500 0.182 0.000 2.561 195 R HA 0.090 4.440 4.340 0.016 0.000 0.266 195 R C -1.704 174.692 176.300 0.159 0.000 1.091 195 R CA -0.471 55.670 56.100 0.067 0.000 0.927 195 R CB 1.470 31.714 30.300 -0.095 0.000 1.240 195 R HN 0.042 nan 8.270 nan 0.000 0.449 196 E N 4.806 124.933 120.200 -0.121 0.000 1.865 196 E HA 0.088 4.447 4.350 0.016 0.000 0.269 196 E C -0.230 176.312 176.600 -0.097 0.000 1.177 196 E CA 0.116 56.221 56.400 -0.493 0.000 0.932 196 E CB 0.271 29.359 29.700 -1.020 0.000 1.066 196 E HN 0.503 nan 8.360 nan 0.000 0.405 197 W N 2.204 123.489 121.300 -0.024 0.000 4.548 197 W HA 0.155 4.824 4.660 0.016 0.000 0.165 197 W C -0.510 176.030 176.519 0.035 0.000 3.454 197 W CA -0.266 57.094 57.345 0.025 0.000 1.250 197 W CB -0.333 29.114 29.460 -0.021 0.000 2.050 197 W HN 0.086 nan 8.180 nan 0.000 0.444 198 Y N 0.635 120.752 120.300 -0.305 0.000 2.408 198 Y HA 0.396 4.955 4.550 0.016 0.000 0.324 198 Y C -0.249 175.599 175.900 -0.087 0.000 1.302 198 Y CA -0.441 57.439 58.100 -0.367 0.000 1.384 198 Y CB 0.229 38.287 38.460 -0.671 0.000 1.367 198 Y HN -0.202 nan 8.280 nan 0.000 0.525 199 Y N 1.149 121.635 120.300 0.311 0.000 2.636 199 Y HA 0.142 4.702 4.550 0.016 0.000 0.341 199 Y C 0.284 176.341 175.900 0.261 0.000 1.169 199 Y CA -0.601 57.709 58.100 0.352 0.000 1.498 199 Y CB -0.232 38.456 38.460 0.380 0.000 1.362 199 Y HN 0.393 nan 8.280 nan 0.000 0.494 200 E N 2.855 123.288 120.200 0.387 0.000 2.227 200 E HA 0.530 4.890 4.350 0.016 0.000 0.282 200 E C -0.820 175.951 176.600 0.285 0.000 1.015 200 E CA -0.559 56.026 56.400 0.308 0.000 0.823 200 E CB 0.913 30.874 29.700 0.435 0.000 1.081 200 E HN 0.418 nan 8.360 nan 0.000 0.396 201 V N 1.487 121.530 119.914 0.215 0.000 3.156 201 V HA 0.640 4.770 4.120 0.016 0.000 0.311 201 V C -0.490 175.686 176.094 0.137 0.000 1.208 201 V CA -1.003 61.403 62.300 0.177 0.000 1.063 201 V CB 1.661 33.578 31.823 0.157 0.000 1.098 201 V HN 0.622 nan 8.190 nan 0.000 0.452 202 I N 1.511 122.143 120.570 0.104 0.000 2.418 202 I HA 0.489 4.669 4.170 0.016 0.000 0.287 202 I C -0.803 175.335 176.117 0.034 0.000 1.008 202 I CA -0.448 60.906 61.300 0.090 0.000 1.104 202 I CB 1.853 39.915 38.000 0.102 0.000 1.264 202 I HN 0.504 nan 8.210 nan 0.000 0.438 203 I N 6.766 127.362 120.570 0.042 0.000 2.342 203 I HA 0.121 4.301 4.170 0.016 0.000 0.291 203 I C 1.109 177.273 176.117 0.079 0.000 1.010 203 I CA -0.300 60.993 61.300 -0.012 0.000 1.308 203 I CB 1.563 39.536 38.000 -0.046 0.000 1.400 203 I HN 0.478 nan 8.210 nan 0.000 0.488 204 V N 2.784 122.716 119.914 0.031 0.000 3.643 204 V HA 0.400 4.529 4.120 0.016 0.000 0.280 204 V C 0.536 176.666 176.094 0.061 0.000 1.351 204 V CA 0.084 62.429 62.300 0.075 0.000 1.073 204 V CB -0.252 31.587 31.823 0.026 0.000 0.863 204 V HN 0.885 nan 8.190 nan 0.000 0.436 205 R N -0.478 119.986 120.500 -0.060 0.000 2.687 205 R HA 0.661 5.011 4.340 0.016 0.000 0.265 205 R C -2.514 173.574 176.300 -0.353 0.000 1.048 205 R CA -0.363 55.616 56.100 -0.201 0.000 0.884 205 R CB 2.539 32.504 30.300 -0.559 0.000 1.258 205 R HN 0.044 nan 8.270 nan 0.000 0.469 206 V N 2.444 122.117 119.914 -0.402 0.000 2.760 206 V HA 0.491 4.621 4.120 0.016 0.000 0.309 206 V C -0.930 175.069 176.094 -0.159 0.000 1.077 206 V CA -0.754 61.334 62.300 -0.354 0.000 0.910 206 V CB 2.064 33.505 31.823 -0.636 0.000 1.008 206 V HN 0.785 nan 8.190 nan 0.000 0.424 207 E N 4.445 124.605 120.200 -0.068 0.000 2.293 207 E HA 0.606 4.965 4.350 0.016 0.000 0.270 207 E C -1.559 175.032 176.600 -0.014 0.000 0.879 207 E CA -0.888 55.496 56.400 -0.028 0.000 0.756 207 E CB 2.918 32.633 29.700 0.026 0.000 1.208 207 E HN 0.359 nan 8.360 nan 0.000 0.428 208 I N 2.417 122.984 120.570 -0.005 0.000 2.382 208 I HA 0.185 4.364 4.170 0.016 0.000 0.285 208 I C 0.266 176.405 176.117 0.037 0.000 1.007 208 I CA -0.387 60.924 61.300 0.018 0.000 1.142 208 I CB 0.422 38.424 38.000 0.002 0.000 1.289 208 I HN 0.770 nan 8.210 nan 0.000 0.453 209 N N 4.808 123.548 118.700 0.066 0.000 2.725 209 N HA -0.245 4.505 4.740 0.016 0.000 0.251 209 N C 1.194 176.729 175.510 0.042 0.000 1.031 209 N CA 0.628 53.719 53.050 0.068 0.000 0.720 209 N CB -0.329 38.202 38.487 0.074 0.000 0.930 209 N HN 1.150 nan 8.380 nan 0.000 0.543 210 G N -0.270 108.550 108.800 0.034 0.000 2.304 210 G HA2 -0.393 3.577 3.960 0.016 0.000 0.252 210 G HA3 -0.393 3.577 3.960 0.016 0.000 0.252 210 G C -0.063 174.837 174.900 -0.000 0.000 1.014 210 G CA 0.661 45.773 45.100 0.021 0.000 0.619 210 G HN 0.590 nan 8.290 nan 0.000 0.525 211 Q N 1.265 121.064 119.800 -0.002 0.000 2.295 211 Q HA 0.421 4.771 4.340 0.016 0.000 0.259 211 Q C -0.427 175.555 176.000 -0.030 0.000 0.976 211 Q CA -0.494 55.299 55.803 -0.016 0.000 0.923 211 Q CB 0.523 29.255 28.738 -0.011 0.000 1.185 211 Q HN 0.257 nan 8.270 nan 0.000 0.410 212 D N 3.720 124.092 120.400 -0.047 0.000 2.450 212 D HA -0.081 4.569 4.640 0.016 0.000 0.247 212 D C 0.676 176.961 176.300 -0.025 0.000 1.162 212 D CA -0.009 53.956 54.000 -0.060 0.000 0.879 212 D CB 0.896 41.650 40.800 -0.077 0.000 1.163 212 D HN 0.602 nan 8.370 nan 0.000 0.472 213 L N 4.349 125.570 121.223 -0.004 0.000 2.265 213 L HA -0.056 4.294 4.340 0.016 0.000 0.215 213 L C 1.398 178.299 176.870 0.052 0.000 1.117 213 L CA 1.216 56.077 54.840 0.035 0.000 0.782 213 L CB -0.812 41.297 42.059 0.083 0.000 0.914 213 L HN 0.795 nan 8.230 nan 0.000 0.441 214 K N -0.275 120.157 120.400 0.053 0.000 3.257 214 K HA -0.232 4.098 4.320 0.016 0.000 0.270 214 K C -0.420 176.176 176.600 -0.007 0.000 0.984 214 K CA 0.487 56.783 56.287 0.015 0.000 0.739 214 K CB -0.954 31.535 32.500 -0.017 0.000 1.351 214 K HN 0.353 nan 8.250 nan 0.000 0.463 215 M N 0.438 120.034 119.600 -0.005 0.000 2.644 215 M HA 0.195 4.685 4.480 0.016 0.000 0.316 215 M C 0.111 176.214 176.300 -0.328 0.000 1.200 215 M CA -0.905 54.289 55.300 -0.177 0.000 0.944 215 M CB 1.115 33.569 32.600 -0.244 0.000 1.691 215 M HN 0.093 nan 8.290 nan 0.000 0.471 216 D N 1.396 121.619 120.400 -0.295 0.000 2.434 216 D HA -0.010 4.640 4.640 0.016 0.000 0.252 216 D C 1.159 177.191 176.300 -0.446 0.000 1.185 216 D CA -0.086 53.757 54.000 -0.262 0.000 0.886 216 D CB 0.976 41.667 40.800 -0.182 0.000 1.148 216 D HN 0.873 nan 8.370 nan 0.000 0.483 217 c N 3.939 122.332 118.600 -0.344 0.000 2.400 217 c HA -0.080 4.500 4.570 0.016 0.000 0.291 217 c C 2.102 176.074 174.090 -0.196 0.000 1.372 217 c CA 0.094 56.230 56.329 -0.322 0.000 1.800 217 c CB -0.708 41.812 42.510 0.017 0.000 1.869 217 c HN 0.618 nan 8.230 nan 0.000 0.533 218 K N 0.666 120.982 120.400 -0.140 0.000 2.148 218 K HA -0.091 4.239 4.320 0.016 0.000 0.204 218 K C 2.246 178.828 176.600 -0.030 0.000 1.050 218 K CA 1.420 57.701 56.287 -0.010 0.000 0.942 218 K CB -0.128 32.388 32.500 0.026 0.000 0.724 218 K HN 0.573 nan 8.250 nan 0.000 0.446 219 E N 0.180 120.263 120.200 -0.194 0.000 2.118 219 E HA -0.199 4.160 4.350 0.016 0.000 0.195 219 E C 1.832 178.443 176.600 0.019 0.000 0.992 219 E CA 1.358 57.671 56.400 -0.145 0.000 0.804 219 E CB -0.362 29.184 29.700 -0.256 0.000 0.741 219 E HN 0.545 nan 8.360 nan 0.000 0.458 220 Y N 0.759 121.083 120.300 0.039 0.000 2.403 220 Y HA -0.080 4.479 4.550 0.016 0.000 0.291 220 Y C 1.254 177.180 175.900 0.044 0.000 1.143 220 Y CA 0.330 58.448 58.100 0.030 0.000 1.257 220 Y CB 0.125 38.588 38.460 0.005 0.000 0.984 220 Y HN 0.020 nan 8.280 nan 0.000 0.550 221 N N -1.074 117.750 118.700 0.206 0.000 2.433 221 N HA -0.001 4.749 4.740 0.016 0.000 0.270 221 N C -1.334 174.264 175.510 0.147 0.000 1.354 221 N CA -0.106 53.044 53.050 0.166 0.000 0.889 221 N CB 0.309 38.907 38.487 0.185 0.000 1.285 221 N HN 0.178 nan 8.380 nan 0.000 0.503 222 Y N 2.942 123.196 120.300 -0.077 0.000 2.434 222 Y HA 0.188 4.747 4.550 0.016 0.000 0.341 222 Y C 0.476 176.239 175.900 -0.229 0.000 0.965 222 Y CA -1.085 56.839 58.100 -0.294 0.000 1.205 222 Y CB 0.415 38.685 38.460 -0.316 0.000 1.121 222 Y HN 0.025 nan 8.280 nan 0.000 0.507 223 D N 3.925 123.960 120.400 -0.608 0.000 2.398 223 D HA 0.123 4.773 4.640 0.016 0.000 0.210 223 D C -0.447 175.853 176.300 -0.000 0.000 1.094 223 D CA -0.020 53.664 54.000 -0.526 0.000 0.839 223 D CB 0.267 40.746 40.800 -0.534 0.000 0.963 223 D HN 0.617 nan 8.370 nan 0.000 0.506 224 K N -1.937 118.450 120.400 -0.022 0.000 2.711 224 K HA 0.561 4.891 4.320 0.016 0.000 0.294 224 K C -1.698 174.903 176.600 0.001 0.000 1.037 224 K CA -0.840 55.486 56.287 0.066 0.000 0.858 224 K CB 1.063 33.583 32.500 0.034 0.000 1.521 224 K HN -0.187 nan 8.250 nan 0.000 0.386 225 S N 0.965 116.685 115.700 0.034 0.000 2.672 225 S HA 0.593 5.073 4.470 0.016 0.000 0.291 225 S C -0.666 173.949 174.600 0.026 0.000 1.145 225 S CA -0.844 57.368 58.200 0.021 0.000 1.013 225 S CB 0.523 63.759 63.200 0.061 0.000 1.017 225 S HN 0.588 nan 8.310 nan 0.000 0.487 226 I N -0.491 120.073 120.570 -0.011 0.000 3.002 226 I HA 0.835 5.015 4.170 0.016 0.000 0.310 226 I C -1.315 174.870 176.117 0.114 0.000 1.087 226 I CA -1.263 60.065 61.300 0.046 0.000 1.017 226 I CB 1.866 39.818 38.000 -0.080 0.000 1.226 226 I HN 0.256 nan 8.210 nan 0.000 0.443 227 V N 2.417 122.463 119.914 0.219 0.000 2.384 227 V HA 0.416 4.546 4.120 0.016 0.000 0.287 227 V C -1.113 175.141 176.094 0.267 0.000 1.020 227 V CA 0.040 62.485 62.300 0.241 0.000 0.850 227 V CB 1.067 33.047 31.823 0.261 0.000 0.987 227 V HN 0.788 nan 8.190 nan 0.000 0.436 228 D N 2.661 123.175 120.400 0.189 0.000 2.476 228 D HA 0.250 4.899 4.640 0.016 0.000 0.251 228 D C 1.070 177.442 176.300 0.120 0.000 1.291 228 D CA -0.056 54.039 54.000 0.158 0.000 0.939 228 D CB 1.898 42.770 40.800 0.121 0.000 1.221 228 D HN 0.437 nan 8.370 nan 0.000 0.567 229 S N 1.476 117.239 115.700 0.104 0.000 2.469 229 S HA -0.039 4.441 4.470 0.016 0.000 0.238 229 S C 1.837 176.475 174.600 0.064 0.000 0.998 229 S CA 0.648 58.895 58.200 0.080 0.000 0.957 229 S CB -0.038 63.181 63.200 0.032 0.000 0.764 229 S HN 0.457 nan 8.310 nan 0.000 0.514 230 G N 0.319 109.140 108.800 0.034 0.000 2.985 230 G HA2 0.268 4.238 3.960 0.016 0.000 0.209 230 G HA3 0.268 4.238 3.960 0.016 0.000 0.209 230 G C 0.108 175.012 174.900 0.006 0.000 1.165 230 G CA -0.023 45.068 45.100 -0.014 0.000 0.776 230 G HN 0.470 nan 8.290 nan 0.000 0.541 231 T N 0.267 114.846 114.554 0.042 0.000 2.797 231 T HA 0.373 4.733 4.350 0.016 0.000 0.279 231 T C 1.300 176.030 174.700 0.051 0.000 0.991 231 T CA -0.366 61.757 62.100 0.038 0.000 0.979 231 T CB 1.977 70.867 68.868 0.036 0.000 0.943 231 T HN -0.029 nan 8.240 nan 0.000 0.444 232 T N 3.429 118.006 114.554 0.040 0.000 2.639 232 T HA -0.032 4.328 4.350 0.016 0.000 0.261 232 T C 1.157 175.883 174.700 0.044 0.000 1.053 232 T CA 0.988 63.117 62.100 0.049 0.000 1.158 232 T CB -0.121 68.766 68.868 0.032 0.000 0.863 232 T HN 0.461 nan 8.240 nan 0.000 0.413 233 N N 1.319 120.028 118.700 0.015 0.000 2.347 233 N HA 0.337 5.086 4.740 0.016 0.000 0.253 233 N C -0.633 174.876 175.510 -0.001 0.000 1.274 233 N CA -0.641 52.404 53.050 -0.008 0.000 0.941 233 N CB 0.182 38.639 38.487 -0.050 0.000 1.200 233 N HN 0.126 nan 8.380 nan 0.000 0.514 234 L N 0.807 122.019 121.223 -0.019 0.000 2.261 234 L HA 0.331 4.681 4.340 0.016 0.000 0.289 234 L C -0.257 176.601 176.870 -0.019 0.000 1.059 234 L CA -0.091 54.746 54.840 -0.004 0.000 0.816 234 L CB -0.060 41.995 42.059 -0.007 0.000 1.191 234 L HN 0.316 nan 8.230 nan 0.000 0.431 235 R N 5.862 126.355 120.500 -0.013 0.000 2.407 235 R HA 0.709 5.059 4.340 0.016 0.000 0.303 235 R C -1.183 175.122 176.300 0.008 0.000 0.981 235 R CA -0.754 55.332 56.100 -0.023 0.000 0.905 235 R CB 1.405 31.676 30.300 -0.049 0.000 1.099 235 R HN 0.623 nan 8.270 nan 0.000 0.459 236 L N 3.536 124.788 121.223 0.048 0.000 2.354 236 L HA 0.538 4.888 4.340 0.016 0.000 0.264 236 L C -2.232 174.692 176.870 0.091 0.000 1.008 236 L CA -2.678 52.221 54.840 0.098 0.000 0.819 236 L CB 2.362 44.534 42.059 0.187 0.000 1.339 236 L HN 0.362 nan 8.230 nan 0.000 0.420 237 P HA -0.008 nan 4.420 nan 0.000 0.268 237 P C 0.155 177.542 177.300 0.144 0.000 1.205 237 P CA -0.170 62.981 63.100 0.085 0.000 0.771 237 P CB 1.148 32.916 31.700 0.113 0.000 0.858 238 K N 3.642 124.112 120.400 0.116 0.000 2.056 238 K HA -0.275 4.054 4.320 0.016 0.000 0.225 238 K C 1.701 178.418 176.600 0.194 0.000 1.053 238 K CA 2.352 58.731 56.287 0.153 0.000 0.966 238 K CB -0.221 32.342 32.500 0.105 0.000 0.735 238 K HN 0.351 nan 8.250 nan 0.000 0.455 239 K N -0.084 120.398 120.400 0.136 0.000 2.057 239 K HA -0.122 4.208 4.320 0.016 0.000 0.207 239 K C 2.114 178.777 176.600 0.106 0.000 1.049 239 K CA 1.654 57.999 56.287 0.095 0.000 0.931 239 K CB -0.088 32.436 32.500 0.041 0.000 0.714 239 K HN 0.095 nan 8.250 nan 0.000 0.440 240 V N 1.089 121.090 119.914 0.144 0.000 2.358 240 V HA -0.225 3.905 4.120 0.016 0.000 0.246 240 V C 2.003 178.187 176.094 0.150 0.000 1.047 240 V CA 1.538 63.938 62.300 0.167 0.000 1.035 240 V CB -0.569 31.393 31.823 0.232 0.000 0.658 240 V HN 0.199 nan 8.190 nan 0.000 0.452 241 F N 1.451 121.438 119.950 0.061 0.000 2.134 241 F HA -0.181 4.356 4.527 0.017 0.000 0.299 241 F C 2.368 178.201 175.800 0.055 0.000 1.097 241 F CA 2.097 60.134 58.000 0.061 0.000 1.264 241 F CB -0.242 38.795 39.000 0.063 0.000 1.001 241 F HN 0.205 nan 8.300 nan 0.000 0.479 242 E N 0.138 120.352 120.200 0.023 0.000 2.077 242 E HA -0.197 4.163 4.350 0.016 0.000 0.193 242 E C 2.369 178.877 176.600 -0.153 0.000 0.989 242 E CA 1.068 57.417 56.400 -0.085 0.000 0.800 242 E CB -0.428 29.299 29.700 0.047 0.000 0.746 242 E HN 0.511 nan 8.360 nan 0.000 0.452 243 A N 1.413 124.185 122.820 -0.080 0.000 1.873 243 A HA -0.041 4.289 4.320 0.016 0.000 0.215 243 A C 2.386 179.900 177.584 -0.117 0.000 1.186 243 A CA 1.512 53.504 52.037 -0.075 0.000 0.616 243 A CB -0.595 18.397 19.000 -0.012 0.000 0.823 243 A HN 0.283 nan 8.150 nan 0.000 0.442 244 A N -0.545 122.201 122.820 -0.124 0.000 1.902 244 A HA -0.010 4.320 4.320 0.016 0.000 0.217 244 A C 2.212 179.667 177.584 -0.217 0.000 1.181 244 A CA 1.814 53.770 52.037 -0.134 0.000 0.623 244 A CB -0.913 18.031 19.000 -0.094 0.000 0.818 244 A HN 0.383 nan 8.150 nan 0.000 0.443 245 V N 0.188 119.872 119.914 -0.384 0.000 2.427 245 V HA -0.242 3.888 4.120 0.016 0.000 0.248 245 V C 2.516 178.317 176.094 -0.489 0.000 1.051 245 V CA 2.290 64.294 62.300 -0.494 0.000 1.048 245 V CB -0.604 30.798 31.823 -0.701 0.000 0.666 245 V HN 0.684 nan 8.190 nan 0.000 0.456 246 K N -0.180 120.010 120.400 -0.349 0.000 2.097 246 K HA -0.194 4.136 4.320 0.016 0.000 0.206 246 K C 2.451 178.915 176.600 -0.227 0.000 1.049 246 K CA 1.749 57.870 56.287 -0.277 0.000 0.933 246 K CB -0.217 32.175 32.500 -0.180 0.000 0.717 246 K HN 0.413 nan 8.250 nan 0.000 0.442 247 S N 0.372 115.965 115.700 -0.179 0.000 2.395 247 S HA -0.002 4.477 4.470 0.016 0.000 0.225 247 S C 1.851 176.388 174.600 -0.105 0.000 1.027 247 S CA 0.660 58.791 58.200 -0.115 0.000 0.965 247 S CB -0.143 63.011 63.200 -0.076 0.000 0.812 247 S HN 0.336 nan 8.310 nan 0.000 0.482 248 I N 0.991 121.481 120.570 -0.133 0.000 2.493 248 I HA -0.116 4.063 4.170 0.016 0.000 0.254 248 I C 2.459 178.510 176.117 -0.110 0.000 1.160 248 I CA 1.002 62.278 61.300 -0.041 0.000 1.445 248 I CB -0.179 37.850 38.000 0.048 0.000 1.086 248 I HN 0.251 nan 8.210 nan 0.000 0.433 249 K N 0.868 121.041 120.400 -0.379 0.000 2.103 249 K HA -0.042 4.287 4.320 0.016 0.000 0.204 249 K C 2.297 178.822 176.600 -0.125 0.000 1.052 249 K CA 1.273 57.335 56.287 -0.375 0.000 0.945 249 K CB -0.147 32.000 32.500 -0.589 0.000 0.722 249 K HN 0.262 nan 8.250 nan 0.000 0.443 250 A N 1.412 124.158 122.820 -0.123 0.000 1.930 250 A HA -0.080 4.250 4.320 0.016 0.000 0.217 250 A C 2.309 179.875 177.584 -0.030 0.000 1.175 250 A CA 1.751 53.747 52.037 -0.068 0.000 0.627 250 A CB -0.543 18.416 19.000 -0.069 0.000 0.815 250 A HN 0.318 nan 8.150 nan 0.000 0.443 251 A N 0.022 122.833 122.820 -0.015 0.000 2.015 251 A HA 0.023 4.353 4.320 0.016 0.000 0.219 251 A C 2.126 179.713 177.584 0.005 0.000 1.163 251 A CA 1.872 53.917 52.037 0.013 0.000 0.646 251 A CB -0.540 18.490 19.000 0.050 0.000 0.806 251 A HN 0.997 nan 8.150 nan 0.000 0.448 252 S N -0.355 115.345 115.700 -0.000 0.000 2.575 252 S HA 0.081 4.561 4.470 0.016 0.000 0.237 252 S C 1.337 175.950 174.600 0.021 0.000 0.975 252 S CA 0.601 58.768 58.200 -0.055 0.000 0.960 252 S CB -0.422 62.656 63.200 -0.204 0.000 0.822 252 S HN 0.754 nan 8.310 nan 0.000 0.472 253 S N 2.003 117.711 115.700 0.014 0.000 2.488 253 S HA -0.187 4.293 4.470 0.016 0.000 0.246 253 S C 1.832 176.417 174.600 -0.024 0.000 0.992 253 S CA 1.451 59.653 58.200 0.004 0.000 0.963 253 S CB -1.576 61.616 63.200 -0.014 0.000 0.754 253 S HN 0.788 nan 8.310 nan 0.000 0.519 254 T N -1.501 113.035 114.554 -0.030 0.000 3.051 254 T HA 0.136 4.496 4.350 0.016 0.000 0.269 254 T C 0.432 175.088 174.700 -0.073 0.000 1.127 254 T CA 0.513 62.588 62.100 -0.041 0.000 1.107 254 T CB -0.280 68.571 68.868 -0.029 0.000 0.898 254 T HN 0.594 nan 8.240 nan 0.000 0.517 255 E N 0.088 120.220 120.200 -0.113 0.000 2.317 255 E HA 0.485 4.845 4.350 0.016 0.000 0.270 255 E C -1.114 175.219 176.600 -0.446 0.000 0.885 255 E CA -1.013 55.210 56.400 -0.295 0.000 0.760 255 E CB 1.727 31.235 29.700 -0.321 0.000 1.227 255 E HN -0.080 nan 8.360 nan 0.000 0.434 256 K N 2.734 122.810 120.400 -0.539 0.000 2.221 256 K HA 0.472 4.802 4.320 0.016 0.000 0.258 256 K C -1.509 174.724 176.600 -0.613 0.000 0.944 256 K CA -0.413 55.665 56.287 -0.349 0.000 0.823 256 K CB 0.629 33.041 32.500 -0.146 0.000 1.113 256 K HN 0.355 nan 8.250 nan 0.000 0.431 257 F N 3.481 123.530 119.950 0.164 0.000 2.577 257 F HA 0.448 4.984 4.527 0.016 0.000 0.318 257 F C -1.664 174.232 175.800 0.161 0.000 1.065 257 F CA -2.001 56.007 58.000 0.014 0.000 0.929 257 F CB 1.619 40.445 39.000 -0.291 0.000 1.237 257 F HN 0.384 nan 8.300 nan 0.000 0.468 258 P HA 0.077 nan 4.420 nan 0.000 0.272 258 P C -0.282 177.228 177.300 0.350 0.000 1.230 258 P CA -0.113 63.127 63.100 0.233 0.000 0.788 258 P CB 1.145 32.927 31.700 0.136 0.000 0.949 259 D N 1.767 122.357 120.400 0.317 0.000 2.182 259 D HA -0.113 4.537 4.640 0.016 0.000 0.201 259 D C 2.232 178.707 176.300 0.293 0.000 0.986 259 D CA 1.803 56.014 54.000 0.352 0.000 0.847 259 D CB -0.962 39.979 40.800 0.235 0.000 0.942 259 D HN 0.616 nan 8.370 nan 0.000 0.467 260 G N 0.013 108.942 108.800 0.216 0.000 2.450 260 G HA2 -0.285 3.685 3.960 0.016 0.000 0.220 260 G HA3 -0.285 3.685 3.960 0.016 0.000 0.220 260 G C 1.424 176.429 174.900 0.175 0.000 1.130 260 G CA 0.407 45.610 45.100 0.172 0.000 0.760 260 G HN 0.276 nan 8.290 nan 0.000 0.557 261 F N 0.335 120.289 119.950 0.006 0.000 2.084 261 F HA 0.039 4.576 4.527 0.016 0.000 0.296 261 F C 2.203 177.927 175.800 -0.127 0.000 1.111 261 F CA 1.000 58.914 58.000 -0.144 0.000 1.224 261 F CB -0.399 38.375 39.000 -0.376 0.000 0.991 261 F HN 0.212 nan 8.300 nan 0.000 0.471 262 W N 0.479 121.719 121.300 -0.100 0.000 2.611 262 W HA 0.018 4.688 4.660 0.016 0.000 0.251 262 W C 1.623 178.241 176.519 0.165 0.000 1.265 262 W CA 0.268 57.465 57.345 -0.246 0.000 1.295 262 W CB -0.356 29.032 29.460 -0.119 0.000 1.129 262 W HN 0.007 nan 8.180 nan 0.000 0.630 263 L N 0.337 121.752 121.223 0.320 0.000 2.592 263 L HA 0.279 4.629 4.340 0.016 0.000 0.227 263 L C 1.898 178.880 176.870 0.187 0.000 1.127 263 L CA 0.528 55.538 54.840 0.283 0.000 0.884 263 L CB -0.736 41.444 42.059 0.202 0.000 1.065 263 L HN 0.225 nan 8.230 nan 0.000 0.457 264 G N 0.476 109.375 108.800 0.165 0.000 2.166 264 G HA2 -0.323 3.646 3.960 0.016 0.000 0.260 264 G HA3 -0.323 3.646 3.960 0.016 0.000 0.260 264 G C 0.779 175.718 174.900 0.066 0.000 0.986 264 G CA 0.873 46.028 45.100 0.093 0.000 0.683 264 G HN 0.526 nan 8.290 nan 0.000 0.527 265 E N -0.378 119.869 120.200 0.079 0.000 2.140 265 E HA 0.066 4.426 4.350 0.016 0.000 0.191 265 E C 1.438 178.086 176.600 0.079 0.000 0.973 265 E CA 1.040 57.484 56.400 0.073 0.000 0.829 265 E CB 0.048 29.794 29.700 0.077 0.000 0.781 265 E HN 0.865 nan 8.360 nan 0.000 0.466 266 Q N 1.285 121.147 119.800 0.104 0.000 2.348 266 Q HA 0.518 4.868 4.340 0.016 0.000 0.271 266 Q C -0.308 175.797 176.000 0.176 0.000 1.067 266 Q CA -0.853 55.019 55.803 0.115 0.000 0.839 266 Q CB 1.704 30.504 28.738 0.103 0.000 1.354 266 Q HN 0.087 nan 8.270 nan 0.000 0.447 267 L N -0.392 120.912 121.223 0.134 0.000 2.431 267 L HA 0.863 5.213 4.340 0.016 0.000 0.260 267 L C -0.205 176.696 176.870 0.053 0.000 1.098 267 L CA -1.226 53.706 54.840 0.154 0.000 0.800 267 L CB 1.253 43.364 42.059 0.087 0.000 1.210 267 L HN 0.602 nan 8.230 nan 0.000 0.465 268 V N -1.985 117.901 119.914 -0.047 0.000 2.876 268 V HA 0.730 4.860 4.120 0.016 0.000 0.312 268 V C -0.397 175.484 176.094 -0.355 0.000 1.085 268 V CA -0.566 61.521 62.300 -0.356 0.000 0.945 268 V CB 1.065 32.420 31.823 -0.779 0.000 1.017 268 V HN 1.038 nan 8.190 nan 0.000 0.428 269 c N 3.000 121.331 118.600 -0.448 0.000 2.779 269 c HA 0.839 5.418 4.570 0.016 0.000 0.314 269 c C -0.850 173.021 174.090 -0.364 0.000 1.231 269 c CA -0.377 55.809 56.329 -0.239 0.000 1.652 269 c CB 1.792 44.239 42.510 -0.106 0.000 2.198 269 c HN 0.988 nan 8.230 nan 0.000 0.483 270 W N 0.702 122.022 121.300 0.033 0.000 3.031 270 W HA 0.397 5.067 4.660 0.017 0.000 0.337 270 W C -0.303 176.224 176.519 0.014 0.000 1.187 270 W CA -0.409 56.947 57.345 0.018 0.000 1.166 270 W CB 1.233 30.698 29.460 0.008 0.000 1.437 270 W HN 0.717 nan 8.180 nan 0.000 0.551 271 Q N 1.544 121.493 119.800 0.249 0.000 2.386 271 Q HA 0.292 4.642 4.340 0.016 0.000 0.282 271 Q C 0.422 176.503 176.000 0.135 0.000 1.050 271 Q CA 0.202 56.089 55.803 0.140 0.000 0.918 271 Q CB 0.937 29.738 28.738 0.105 0.000 1.266 271 Q HN 0.471 nan 8.270 nan 0.000 0.423 272 A N 2.724 125.598 122.820 0.090 0.000 2.600 272 A HA 0.222 4.552 4.320 0.016 0.000 0.244 272 A C 1.223 178.851 177.584 0.075 0.000 1.016 272 A CA 0.892 52.973 52.037 0.075 0.000 0.778 272 A CB -0.989 18.036 19.000 0.041 0.000 0.920 272 A HN 1.395 nan 8.150 nan 0.000 0.513 273 G N 1.948 110.802 108.800 0.090 0.000 2.166 273 G HA2 -0.280 3.689 3.960 0.016 0.000 0.260 273 G HA3 -0.280 3.689 3.960 0.016 0.000 0.260 273 G C 0.787 175.719 174.900 0.054 0.000 0.986 273 G CA 1.554 46.705 45.100 0.085 0.000 0.683 273 G HN 2.243 nan 8.290 nan 0.000 0.527 274 T N -2.304 112.265 114.554 0.026 0.000 3.134 274 T HA 0.399 4.759 4.350 0.016 0.000 0.260 274 T C 0.871 175.386 174.700 -0.308 0.000 1.027 274 T CA 0.776 62.843 62.100 -0.055 0.000 0.913 274 T CB 0.291 69.169 68.868 0.017 0.000 1.046 274 T HN 0.350 nan 8.240 nan 0.000 0.553 275 T N 6.093 120.372 114.554 -0.459 0.000 2.822 275 T HA 0.124 4.484 4.350 0.016 0.000 0.288 275 T C -2.042 171.948 174.700 -1.183 0.000 0.991 275 T CA -0.483 60.889 62.100 -1.213 0.000 1.176 275 T CB 0.565 68.556 68.868 -1.461 0.000 0.951 275 T HN 0.275 nan 8.240 nan 0.000 0.526 276 P HA 0.096 nan 4.420 nan 0.000 0.226 276 P C 0.330 177.479 177.300 -0.252 0.000 1.783 276 P CA -0.368 62.435 63.100 -0.494 0.000 0.980 276 P CB -0.310 31.200 31.700 -0.316 0.000 1.967 277 W N 2.315 123.544 121.300 -0.119 0.000 2.304 277 W HA -0.303 4.366 4.660 0.016 0.000 0.315 277 W C 2.143 178.737 176.519 0.124 0.000 1.233 277 W CA 1.710 59.039 57.345 -0.025 0.000 1.261 277 W CB -1.679 27.740 29.460 -0.068 0.000 1.150 277 W HN 0.295 nan 8.180 nan 0.000 0.494 278 N N 1.592 120.480 118.700 0.313 0.000 2.430 278 N HA -0.205 4.545 4.740 0.016 0.000 0.186 278 N C 1.394 177.003 175.510 0.165 0.000 1.032 278 N CA 1.972 55.153 53.050 0.218 0.000 0.893 278 N CB -1.010 37.559 38.487 0.135 0.000 0.957 278 N HN 0.467 nan 8.380 nan 0.000 0.442 279 I N -4.210 116.448 120.570 0.146 0.000 3.059 279 I HA 0.231 4.410 4.170 0.016 0.000 0.270 279 I C -0.402 175.718 176.117 0.004 0.000 1.238 279 I CA -0.136 61.183 61.300 0.032 0.000 1.478 279 I CB -0.192 37.769 38.000 -0.064 0.000 1.097 279 I HN -0.163 nan 8.210 nan 0.000 0.455 280 F N 3.905 123.966 119.950 0.184 0.000 2.385 280 F HA 0.527 5.063 4.527 0.016 0.000 0.336 280 F C -1.970 173.997 175.800 0.279 0.000 1.100 280 F CA -2.625 55.542 58.000 0.278 0.000 1.116 280 F CB 0.500 39.681 39.000 0.303 0.000 1.166 280 F HN -0.115 nan 8.300 nan 0.000 0.511 281 P HA 0.230 nan 4.420 nan 0.000 0.278 281 P C -0.848 176.698 177.300 0.409 0.000 1.258 281 P CA -0.301 63.004 63.100 0.341 0.000 0.811 281 P CB 1.660 33.502 31.700 0.237 0.000 1.063 282 V N -0.523 119.556 119.914 0.274 0.000 2.904 282 V HA 0.514 4.644 4.120 0.016 0.000 0.305 282 V C 0.154 176.373 176.094 0.207 0.000 1.067 282 V CA -0.619 61.835 62.300 0.257 0.000 1.044 282 V CB 0.434 32.352 31.823 0.158 0.000 1.050 282 V HN 0.307 nan 8.190 nan 0.000 0.475 283 I N 2.292 122.976 120.570 0.190 0.000 2.436 283 I HA 0.479 4.658 4.170 0.016 0.000 0.289 283 I C -0.118 176.020 176.117 0.036 0.000 1.010 283 I CA -0.161 61.189 61.300 0.084 0.000 1.098 283 I CB 2.052 40.075 38.000 0.038 0.000 1.266 283 I HN 0.687 nan 8.210 nan 0.000 0.434 284 S N 6.914 122.604 115.700 -0.017 0.000 2.473 284 S HA 0.649 5.129 4.470 0.016 0.000 0.307 284 S C -0.496 174.029 174.600 -0.125 0.000 1.094 284 S CA -0.605 57.538 58.200 -0.096 0.000 1.070 284 S CB 1.333 64.464 63.200 -0.115 0.000 1.019 284 S HN 0.350 nan 8.310 nan 0.000 0.480 285 L N 3.744 124.826 121.223 -0.236 0.000 2.319 285 L HA 0.493 4.843 4.340 0.016 0.000 0.281 285 L C -1.293 175.354 176.870 -0.373 0.000 1.005 285 L CA -0.789 53.897 54.840 -0.257 0.000 0.828 285 L CB 0.741 42.627 42.059 -0.288 0.000 1.227 285 L HN 0.599 nan 8.230 nan 0.000 0.415 286 Y N 3.799 123.846 120.300 -0.421 0.000 2.304 286 Y HA 0.512 5.069 4.550 0.013 0.000 0.328 286 Y C 0.141 175.748 175.900 -0.489 0.000 1.123 286 Y CA -0.252 57.570 58.100 -0.463 0.000 1.218 286 Y CB 1.132 39.374 38.460 -0.364 0.000 1.207 286 Y HN 0.366 nan 8.280 nan 0.000 0.495 287 L N 3.881 124.741 121.223 -0.606 0.000 2.354 287 L HA 0.478 4.828 4.340 0.016 0.000 0.269 287 L C -0.081 176.605 176.870 -0.308 0.000 1.005 287 L CA -1.109 53.409 54.840 -0.536 0.000 0.819 287 L CB 1.893 43.448 42.059 -0.840 0.000 1.311 287 L HN 0.596 nan 8.230 nan 0.000 0.423 288 M N 1.493 121.056 119.600 -0.062 0.000 2.260 288 M HA 0.180 4.670 4.480 0.016 0.000 0.348 288 M C 0.451 176.884 176.300 0.222 0.000 1.342 288 M CA 0.357 55.706 55.300 0.082 0.000 1.040 288 M CB 0.605 33.264 32.600 0.099 0.000 1.810 288 M HN 0.733 nan 8.290 nan 0.000 0.453 289 G N 3.468 112.441 108.800 0.288 0.000 2.535 289 G HA2 0.230 4.200 3.960 0.016 0.000 0.303 289 G HA3 0.230 4.200 3.960 0.016 0.000 0.303 289 G C 0.042 175.107 174.900 0.275 0.000 1.237 289 G CA -0.437 44.910 45.100 0.411 0.000 0.986 289 G HN 0.910 nan 8.290 nan 0.000 0.494 290 E N -1.454 118.894 120.200 0.248 0.000 2.158 290 E HA -0.002 4.357 4.350 0.016 0.000 0.191 290 E C 0.693 177.362 176.600 0.115 0.000 0.982 290 E CA 0.230 56.720 56.400 0.151 0.000 0.823 290 E CB 0.209 29.969 29.700 0.100 0.000 0.766 290 E HN 0.112 nan 8.360 nan 0.000 0.468 291 V N 2.091 122.084 119.914 0.132 0.000 2.686 291 V HA 0.034 4.164 4.120 0.016 0.000 0.295 291 V C 0.409 176.567 176.094 0.107 0.000 1.057 291 V CA -0.335 62.027 62.300 0.103 0.000 1.012 291 V CB 1.598 33.483 31.823 0.104 0.000 1.006 291 V HN 0.119 nan 8.190 nan 0.000 0.477 292 T N 5.212 119.813 114.554 0.080 0.000 2.908 292 T HA 0.012 4.372 4.350 0.016 0.000 0.301 292 T C 0.928 175.677 174.700 0.082 0.000 1.019 292 T CA 0.309 62.453 62.100 0.073 0.000 1.152 292 T CB -0.283 68.617 68.868 0.053 0.000 0.966 292 T HN 0.843 nan 8.240 nan 0.000 0.540 293 N N 0.865 119.614 118.700 0.082 0.000 2.708 293 N HA -0.178 4.572 4.740 0.016 0.000 0.251 293 N C -0.088 175.489 175.510 0.112 0.000 1.123 293 N CA 0.946 54.046 53.050 0.084 0.000 0.739 293 N CB -0.736 37.790 38.487 0.066 0.000 1.113 293 N HN 0.828 nan 8.380 nan 0.000 0.561 294 Q N 0.563 120.447 119.800 0.140 0.000 2.337 294 Q HA 0.578 4.928 4.340 0.016 0.000 0.266 294 Q C -0.501 175.641 176.000 0.237 0.000 1.023 294 Q CA -0.495 55.419 55.803 0.185 0.000 0.829 294 Q CB 1.485 30.341 28.738 0.197 0.000 1.306 294 Q HN 0.309 nan 8.270 nan 0.000 0.449 295 S N 2.238 118.103 115.700 0.275 0.000 2.697 295 S HA 0.866 5.346 4.470 0.016 0.000 0.289 295 S C -0.941 173.879 174.600 0.366 0.000 1.149 295 S CA -0.710 57.670 58.200 0.300 0.000 0.850 295 S CB 1.215 64.550 63.200 0.225 0.000 1.151 295 S HN 0.601 nan 8.310 nan 0.000 0.491 296 F N -1.383 118.594 119.950 0.045 0.000 2.692 296 F HA 0.896 5.431 4.527 0.014 0.000 0.320 296 F C -0.748 174.869 175.800 -0.305 0.000 1.123 296 F CA -1.244 56.627 58.000 -0.216 0.000 0.961 296 F CB 1.227 39.833 39.000 -0.656 0.000 1.383 296 F HN 0.996 nan 8.300 nan 0.000 0.483 297 R N 1.677 121.928 120.500 -0.416 0.000 2.771 297 R HA 0.839 5.189 4.340 0.016 0.000 0.274 297 R C -1.684 174.320 176.300 -0.494 0.000 0.987 297 R CA -0.952 54.674 56.100 -0.790 0.000 0.908 297 R CB 2.549 32.009 30.300 -1.400 0.000 1.213 297 R HN 1.022 nan 8.270 nan 0.000 0.468 298 I N -0.739 119.497 120.570 -0.557 0.000 2.474 298 I HA 0.564 4.744 4.170 0.016 0.000 0.294 298 I C -1.115 174.896 176.117 -0.177 0.000 1.005 298 I CA -0.723 60.301 61.300 -0.461 0.000 1.113 298 I CB 2.585 40.001 38.000 -0.974 0.000 1.289 298 I HN 0.533 nan 8.210 nan 0.000 0.436 299 T N 7.301 121.914 114.554 0.098 0.000 2.812 299 T HA 0.622 4.982 4.350 0.016 0.000 0.282 299 T C -0.127 174.697 174.700 0.206 0.000 0.990 299 T CA -0.451 61.712 62.100 0.105 0.000 0.960 299 T CB 1.486 70.375 68.868 0.035 0.000 0.948 299 T HN 0.646 nan 8.240 nan 0.000 0.438 300 I N 0.791 121.465 120.570 0.172 0.000 2.750 300 I HA 0.735 4.915 4.170 0.016 0.000 0.308 300 I C -0.826 175.380 176.117 0.148 0.000 1.016 300 I CA -1.391 59.982 61.300 0.122 0.000 1.098 300 I CB 1.244 39.349 38.000 0.176 0.000 1.279 300 I HN 0.410 nan 8.210 nan 0.000 0.454 301 L N 2.554 123.808 121.223 0.052 0.000 2.331 301 L HA 0.535 4.884 4.340 0.016 0.000 0.268 301 L C -1.573 175.154 176.870 -0.238 0.000 1.015 301 L CA -1.758 53.087 54.840 0.007 0.000 0.807 301 L CB 1.177 43.200 42.059 -0.059 0.000 1.293 301 L HN 0.419 nan 8.230 nan 0.000 0.451 302 P HA -0.145 nan 4.420 nan 0.000 0.222 302 P C 0.861 177.820 177.300 -0.568 0.000 1.147 302 P CA 1.076 63.576 63.100 -1.000 0.000 0.790 302 P CB 0.299 31.800 31.700 -0.332 0.000 0.780 303 Q N -0.614 118.870 119.800 -0.528 0.000 2.439 303 Q HA -0.138 4.212 4.340 0.016 0.000 0.211 303 Q C 2.114 177.949 176.000 -0.274 0.000 0.978 303 Q CA 1.340 56.767 55.803 -0.628 0.000 0.897 303 Q CB -0.353 27.926 28.738 -0.765 0.000 0.956 303 Q HN 0.312 nan 8.270 nan 0.000 0.483 304 Q N -1.848 117.817 119.800 -0.225 0.000 2.274 304 Q HA -0.002 4.348 4.340 0.016 0.000 0.198 304 Q C 1.181 177.188 176.000 0.011 0.000 0.955 304 Q CA 0.813 56.573 55.803 -0.072 0.000 0.859 304 Q CB 0.044 28.770 28.738 -0.019 0.000 0.956 304 Q HN 0.647 nan 8.270 nan 0.000 0.516 305 Y N -1.094 119.223 120.300 0.028 0.000 2.529 305 Y HA 0.356 4.915 4.550 0.015 0.000 0.290 305 Y C -0.165 175.748 175.900 0.022 0.000 1.177 305 Y CA -0.116 57.985 58.100 0.002 0.000 1.305 305 Y CB -0.147 38.309 38.460 -0.006 0.000 1.047 305 Y HN -0.152 nan 8.280 nan 0.000 0.522 306 L N 3.041 124.264 121.223 0.000 0.000 2.277 306 L HA 0.421 4.770 4.340 0.016 0.000 0.284 306 L C 0.007 177.025 176.870 0.247 0.000 1.028 306 L CA -0.617 54.292 54.840 0.115 0.000 0.835 306 L CB 1.255 43.243 42.059 -0.117 0.000 1.215 306 L HN 0.108 nan 8.230 nan 0.000 0.425 307 R N 5.088 125.742 120.500 0.258 0.000 2.234 307 R HA 0.335 4.685 4.340 0.016 0.000 0.324 307 R C -2.430 174.041 176.300 0.285 0.000 1.054 307 R CA -1.438 54.800 56.100 0.231 0.000 0.912 307 R CB 1.022 31.400 30.300 0.130 0.000 1.030 307 R HN 0.223 nan 8.270 nan 0.000 0.455 308 P HA -0.012 nan 4.420 nan 0.000 0.271 308 P C -1.330 175.959 177.300 -0.017 0.000 1.216 308 P CA -0.155 62.955 63.100 0.016 0.000 0.771 308 P CB 1.019 32.737 31.700 0.029 0.000 0.864 309 V N -0.056 119.811 119.914 -0.079 0.000 2.851 309 V HA 0.449 4.579 4.120 0.016 0.000 0.307 309 V C -0.426 175.636 176.094 -0.053 0.000 1.129 309 V CA -1.177 61.103 62.300 -0.033 0.000 0.932 309 V CB 1.930 33.756 31.823 0.006 0.000 1.024 309 V HN 0.426 nan 8.190 nan 0.000 0.426 310 E N 2.186 122.370 120.200 -0.026 0.000 2.414 310 E HA 0.102 4.461 4.350 0.016 0.000 0.263 310 E C -0.256 176.331 176.600 -0.022 0.000 1.000 310 E CA -0.157 56.230 56.400 -0.022 0.000 0.914 310 E CB 0.851 30.547 29.700 -0.006 0.000 0.948 310 E HN 0.947 nan 8.360 nan 0.000 0.444 311 D N 2.507 122.892 120.400 -0.024 0.000 2.400 311 D HA -0.080 4.569 4.640 0.016 0.000 0.238 311 D C 1.049 177.341 176.300 -0.012 0.000 1.157 311 D CA -0.151 53.837 54.000 -0.020 0.000 0.889 311 D CB 1.194 41.982 40.800 -0.020 0.000 1.199 311 D HN 0.217 nan 8.370 nan 0.000 0.436 312 V N 2.901 122.809 119.914 -0.010 0.000 2.252 312 V HA -0.235 3.894 4.120 0.016 0.000 0.249 312 V C 1.970 178.060 176.094 -0.006 0.000 1.056 312 V CA 2.340 64.636 62.300 -0.006 0.000 1.022 312 V CB -1.015 30.805 31.823 -0.005 0.000 0.641 312 V HN 0.746 nan 8.190 nan 0.000 0.445 313 A N -1.126 121.690 122.820 -0.008 0.000 2.346 313 A HA 0.191 4.521 4.320 0.016 0.000 0.242 313 A C 1.386 178.966 177.584 -0.006 0.000 1.323 313 A CA 0.842 52.875 52.037 -0.007 0.000 0.940 313 A CB -1.000 17.996 19.000 -0.008 0.000 0.943 313 A HN 0.663 nan 8.150 nan 0.000 0.501 314 T N 0.188 114.738 114.554 -0.007 0.000 3.669 314 T HA -0.180 4.179 4.350 0.016 0.000 0.371 314 T C 0.663 175.359 174.700 -0.006 0.000 0.763 314 T CA 0.773 62.869 62.100 -0.006 0.000 1.877 314 T CB -2.059 66.807 68.868 -0.004 0.000 1.799 314 T HN 0.626 nan 8.240 nan 0.000 0.720 315 S N 0.303 115.999 115.700 -0.007 0.000 2.625 315 S HA 0.245 4.724 4.470 0.016 0.000 0.258 315 S C 1.247 175.846 174.600 -0.003 0.000 1.256 315 S CA -0.651 57.547 58.200 -0.004 0.000 0.983 315 S CB 0.561 63.759 63.200 -0.004 0.000 1.032 315 S HN 0.677 nan 8.310 nan 0.000 0.572 316 Q N 0.004 119.805 119.800 0.002 0.000 2.246 316 Q HA 0.132 4.482 4.340 0.016 0.000 0.202 316 Q C -0.816 175.194 176.000 0.017 0.000 0.883 316 Q CA -0.052 55.753 55.803 0.004 0.000 0.952 316 Q CB 0.198 28.937 28.738 0.003 0.000 1.078 316 Q HN 0.469 nan 8.270 nan 0.000 0.493 317 D N 1.056 121.468 120.400 0.020 0.000 2.344 317 D HA 0.074 4.723 4.640 0.016 0.000 0.244 317 D C -0.552 175.771 176.300 0.039 0.000 1.134 317 D CA 0.166 54.193 54.000 0.045 0.000 0.930 317 D CB 0.815 41.634 40.800 0.033 0.000 1.175 317 D HN -0.060 nan 8.370 nan 0.000 0.437 318 D N 0.763 121.221 120.400 0.096 0.000 2.317 318 D HA 0.251 4.901 4.640 0.016 0.000 0.234 318 D C -0.428 175.877 176.300 0.007 0.000 1.112 318 D CA -0.174 53.847 54.000 0.036 0.000 0.840 318 D CB 0.680 41.596 40.800 0.194 0.000 1.078 318 D HN 0.177 nan 8.370 nan 0.000 0.486 319 c N 2.760 121.204 118.600 -0.259 0.000 2.493 319 c HA 0.694 5.274 4.570 0.016 0.000 0.326 319 c C -0.571 173.276 174.090 -0.406 0.000 1.200 319 c CA -0.786 55.449 56.329 -0.157 0.000 1.739 319 c CB 0.155 42.621 42.510 -0.073 0.000 2.300 319 c HN 0.545 nan 8.230 nan 0.000 0.500 320 Y N -0.313 120.074 120.300 0.145 0.000 2.677 320 Y HA 0.639 5.200 4.550 0.017 0.000 0.334 320 Y C -0.077 175.946 175.900 0.205 0.000 1.154 320 Y CA -1.140 57.066 58.100 0.177 0.000 1.070 320 Y CB 1.173 39.762 38.460 0.216 0.000 1.294 320 Y HN 0.457 nan 8.280 nan 0.000 0.475 321 K N 0.626 121.248 120.400 0.370 0.000 2.375 321 K HA 0.395 4.724 4.320 0.016 0.000 0.249 321 K C -1.668 175.053 176.600 0.202 0.000 0.942 321 K CA -0.892 55.549 56.287 0.258 0.000 0.806 321 K CB 2.215 34.801 32.500 0.144 0.000 1.227 321 K HN 0.637 nan 8.250 nan 0.000 0.430 322 F N 1.993 121.780 119.950 -0.272 0.000 2.494 322 F HA 0.112 4.648 4.527 0.015 0.000 0.369 322 F C 0.596 176.363 175.800 -0.055 0.000 1.098 322 F CA -0.210 57.589 58.000 -0.336 0.000 1.154 322 F CB 0.517 39.026 39.000 -0.817 0.000 1.103 322 F HN 0.622 nan 8.300 nan 0.000 0.549 323 A N 8.321 131.019 122.820 -0.203 0.000 2.734 323 A HA 0.370 4.700 4.320 0.016 0.000 0.279 323 A C -0.029 177.371 177.584 -0.308 0.000 1.386 323 A CA -0.185 51.753 52.037 -0.166 0.000 0.987 323 A CB -0.870 18.125 19.000 -0.009 0.000 1.041 323 A HN 0.670 nan 8.150 nan 0.000 0.569 324 I N 0.964 121.130 120.570 -0.673 0.000 2.499 324 I HA 0.383 4.563 4.170 0.016 0.000 0.288 324 I C -0.135 175.896 176.117 -0.144 0.000 1.048 324 I CA -0.359 60.653 61.300 -0.480 0.000 1.062 324 I CB 2.331 39.888 38.000 -0.739 0.000 1.238 324 I HN 0.312 nan 8.210 nan 0.000 0.426 325 S N 4.349 120.010 115.700 -0.064 0.000 2.651 325 S HA 0.462 4.942 4.470 0.016 0.000 0.279 325 S C -0.838 173.444 174.600 -0.529 0.000 1.148 325 S CA -0.875 57.154 58.200 -0.285 0.000 0.837 325 S CB 2.064 65.139 63.200 -0.207 0.000 1.138 325 S HN 0.653 nan 8.310 nan 0.000 0.478 326 Q N 0.331 119.540 119.800 -0.985 0.000 2.454 326 Q HA 0.496 4.846 4.340 0.016 0.000 0.247 326 Q C -0.590 175.248 176.000 -0.269 0.000 1.028 326 Q CA 0.020 55.422 55.803 -0.668 0.000 0.910 326 Q CB 0.708 29.070 28.738 -0.626 0.000 1.276 326 Q HN 0.777 nan 8.270 nan 0.000 0.489 327 S N 0.135 115.748 115.700 -0.145 0.000 2.541 327 S HA 0.369 4.849 4.470 0.016 0.000 0.271 327 S C -0.474 174.079 174.600 -0.080 0.000 1.133 327 S CA -0.147 57.993 58.200 -0.100 0.000 0.876 327 S CB 1.549 64.701 63.200 -0.081 0.000 1.105 327 S HN 0.700 nan 8.310 nan 0.000 0.470 328 S N 0.914 116.562 115.700 -0.088 0.000 2.629 328 S HA 0.169 4.649 4.470 0.016 0.000 0.236 328 S C 0.607 175.117 174.600 -0.150 0.000 1.010 328 S CA 0.412 58.556 58.200 -0.094 0.000 0.981 328 S CB -0.068 63.095 63.200 -0.061 0.000 0.919 328 S HN 0.935 nan 8.310 nan 0.000 0.514 329 T N -1.365 113.097 114.554 -0.154 0.000 3.415 329 T HA 0.637 4.997 4.350 0.016 0.000 0.282 329 T C 0.831 175.400 174.700 -0.218 0.000 1.007 329 T CA -0.004 61.982 62.100 -0.190 0.000 0.958 329 T CB -0.030 68.746 68.868 -0.153 0.000 1.171 329 T HN 1.246 nan 8.240 nan 0.000 0.500 330 G N 1.235 109.905 108.800 -0.216 0.000 2.728 330 G HA2 -0.088 3.882 3.960 0.016 0.000 0.294 330 G HA3 -0.088 3.882 3.960 0.016 0.000 0.294 330 G C -0.350 174.493 174.900 -0.096 0.000 1.342 330 G CA -0.635 44.366 45.100 -0.165 0.000 0.866 330 G HN 0.550 nan 8.290 nan 0.000 0.534 331 T N -0.303 114.221 114.554 -0.049 0.000 2.913 331 T HA 0.501 4.861 4.350 0.016 0.000 0.297 331 T C 0.259 174.932 174.700 -0.044 0.000 1.029 331 T CA 0.351 62.438 62.100 -0.021 0.000 1.104 331 T CB 1.363 70.240 68.868 0.014 0.000 0.964 331 T HN 1.251 nan 8.240 nan 0.000 0.532 332 V N 4.043 123.942 119.914 -0.025 0.000 2.462 332 V HA 0.284 4.414 4.120 0.016 0.000 0.288 332 V C -0.301 175.806 176.094 0.021 0.000 1.020 332 V CA -0.641 61.650 62.300 -0.014 0.000 0.857 332 V CB 1.459 33.267 31.823 -0.027 0.000 1.013 332 V HN 0.880 nan 8.190 nan 0.000 0.431 333 M N 4.413 124.043 119.600 0.051 0.000 2.319 333 M HA 0.420 4.910 4.480 0.016 0.000 0.343 333 M C 0.983 177.346 176.300 0.104 0.000 1.364 333 M CA 0.250 55.598 55.300 0.079 0.000 1.292 333 M CB 0.610 33.274 32.600 0.105 0.000 1.432 333 M HN 0.787 nan 8.290 nan 0.000 0.448 334 G N 1.052 109.903 108.800 0.085 0.000 2.510 334 G HA2 0.516 4.485 3.960 0.016 0.000 0.280 334 G HA3 0.516 4.485 3.960 0.016 0.000 0.280 334 G C 0.898 175.866 174.900 0.113 0.000 1.386 334 G CA -0.026 45.129 45.100 0.092 0.000 1.047 334 G HN 0.727 nan 8.290 nan 0.000 0.527 335 A N -1.033 121.857 122.820 0.117 0.000 1.903 335 A HA -0.126 4.204 4.320 0.016 0.000 0.219 335 A C 2.637 180.296 177.584 0.125 0.000 1.191 335 A CA 3.562 55.685 52.037 0.143 0.000 0.638 335 A CB -1.198 17.935 19.000 0.221 0.000 0.823 335 A HN 1.383 nan 8.150 nan 0.000 0.451 336 V N -2.146 117.834 119.914 0.111 0.000 2.490 336 V HA -0.195 3.935 4.120 0.016 0.000 0.250 336 V C 2.122 178.276 176.094 0.099 0.000 1.061 336 V CA 1.805 64.162 62.300 0.095 0.000 1.064 336 V CB -0.888 30.987 31.823 0.087 0.000 0.670 336 V HN 0.443 nan 8.190 nan 0.000 0.461 337 I N -0.162 120.486 120.570 0.129 0.000 2.333 337 I HA -0.078 4.101 4.170 0.016 0.000 0.246 337 I C 2.690 178.963 176.117 0.260 0.000 1.106 337 I CA 1.829 63.244 61.300 0.193 0.000 1.411 337 I CB -0.868 37.243 38.000 0.186 0.000 1.082 337 I HN 0.332 nan 8.210 nan 0.000 0.420 338 M N 0.065 119.792 119.600 0.211 0.000 2.213 338 M HA -0.186 4.304 4.480 0.016 0.000 0.263 338 M C 1.899 178.256 176.300 0.096 0.000 1.062 338 M CA 1.435 56.857 55.300 0.203 0.000 1.105 338 M CB -0.505 32.169 32.600 0.124 0.000 1.385 338 M HN 0.182 nan 8.290 nan 0.000 0.417 339 E N 0.071 120.289 120.200 0.029 0.000 2.333 339 E HA -0.127 4.233 4.350 0.016 0.000 0.198 339 E C 1.859 178.405 176.600 -0.090 0.000 1.007 339 E CA 0.817 57.199 56.400 -0.030 0.000 0.845 339 E CB -0.138 29.564 29.700 0.005 0.000 0.766 339 E HN 0.608 nan 8.360 nan 0.000 0.507 340 G N -0.562 108.101 108.800 -0.229 0.000 2.939 340 G HA2 0.106 4.076 3.960 0.016 0.000 0.210 340 G HA3 0.106 4.076 3.960 0.016 0.000 0.210 340 G C 0.059 174.334 174.900 -1.042 0.000 1.160 340 G CA -0.057 44.639 45.100 -0.673 0.000 0.770 340 G HN -0.011 nan 8.290 nan 0.000 0.543 341 F N -2.413 117.569 119.950 0.054 0.000 2.664 341 F HA 0.478 5.014 4.527 0.015 0.000 0.317 341 F C -1.148 174.710 175.800 0.098 0.000 1.108 341 F CA -1.935 56.112 58.000 0.078 0.000 0.957 341 F CB 1.275 40.362 39.000 0.145 0.000 1.365 341 F HN -0.123 nan 8.300 nan 0.000 0.475 342 Y N 2.266 122.644 120.300 0.131 0.000 2.404 342 Y HA 0.664 5.223 4.550 0.016 0.000 0.344 342 Y C -0.992 174.782 175.900 -0.209 0.000 0.970 342 Y CA -1.560 56.520 58.100 -0.034 0.000 1.180 342 Y CB 0.615 39.058 38.460 -0.029 0.000 1.138 342 Y HN 0.302 nan 8.280 nan 0.000 0.510 343 V N 7.310 126.948 119.914 -0.460 0.000 2.394 343 V HA 0.381 4.511 4.120 0.016 0.000 0.282 343 V C -0.482 175.027 176.094 -0.974 0.000 1.031 343 V CA -0.972 60.813 62.300 -0.858 0.000 0.881 343 V CB 1.281 32.624 31.823 -0.801 0.000 0.982 343 V HN 0.528 nan 8.190 nan 0.000 0.451 344 V N 5.569 124.843 119.914 -1.066 0.000 2.347 344 V HA 0.412 4.541 4.120 0.016 0.000 0.280 344 V C -0.496 175.084 176.094 -0.856 0.000 1.021 344 V CA -0.345 61.460 62.300 -0.825 0.000 0.847 344 V CB 1.077 32.541 31.823 -0.597 0.000 0.990 344 V HN 0.697 nan 8.190 nan 0.000 0.444 345 F N 2.854 122.274 119.950 -0.885 0.000 2.451 345 F HA 0.290 4.828 4.527 0.018 0.000 0.356 345 F C 0.864 176.306 175.800 -0.597 0.000 1.178 345 F CA -0.646 56.783 58.000 -0.950 0.000 1.210 345 F CB 0.328 38.230 39.000 -1.830 0.000 1.504 345 F HN 0.417 nan 8.300 nan 0.000 0.598 346 D N 3.086 123.371 120.400 -0.192 0.000 2.551 346 D HA 0.093 4.743 4.640 0.016 0.000 0.223 346 D C 1.451 177.776 176.300 0.043 0.000 1.144 346 D CA 0.108 54.069 54.000 -0.064 0.000 1.025 346 D CB 0.199 40.961 40.800 -0.064 0.000 1.085 346 D HN 0.451 nan 8.370 nan 0.000 0.506 347 R N 1.373 121.940 120.500 0.111 0.000 2.105 347 R HA -0.134 4.216 4.340 0.016 0.000 0.239 347 R C 2.121 178.538 176.300 0.195 0.000 1.135 347 R CA 1.466 57.726 56.100 0.265 0.000 0.967 347 R CB -0.047 30.457 30.300 0.341 0.000 0.861 347 R HN 0.333 nan 8.270 nan 0.000 0.442 348 A N 1.277 124.179 122.820 0.137 0.000 1.908 348 A HA -0.154 4.176 4.320 0.016 0.000 0.218 348 A C 1.752 179.363 177.584 0.046 0.000 1.181 348 A CA 1.310 53.402 52.037 0.093 0.000 0.627 348 A CB -0.220 18.823 19.000 0.072 0.000 0.818 348 A HN 0.224 nan 8.150 nan 0.000 0.445 349 R N -1.277 119.229 120.500 0.009 0.000 2.466 349 R HA 0.186 4.535 4.340 0.016 0.000 0.279 349 R C -0.031 176.267 176.300 -0.004 0.000 0.976 349 R CA 0.223 56.304 56.100 -0.031 0.000 1.081 349 R CB -0.003 30.226 30.300 -0.120 0.000 1.215 349 R HN 0.520 nan 8.270 nan 0.000 0.546 350 K N 2.173 122.606 120.400 0.056 0.000 3.278 350 K HA -0.242 4.088 4.320 0.016 0.000 0.270 350 K C -0.999 175.660 176.600 0.098 0.000 0.955 350 K CA 0.852 57.198 56.287 0.098 0.000 0.723 350 K CB -0.641 31.896 32.500 0.062 0.000 1.382 350 K HN 0.458 nan 8.250 nan 0.000 0.461 351 R N 0.037 120.589 120.500 0.087 0.000 2.710 351 R HA 0.625 4.975 4.340 0.016 0.000 0.270 351 R C -0.909 175.444 176.300 0.089 0.000 1.021 351 R CA -1.164 54.999 56.100 0.106 0.000 0.889 351 R CB 1.153 31.483 30.300 0.050 0.000 1.243 351 R HN 0.087 nan 8.270 nan 0.000 0.464 352 I N 1.172 121.804 120.570 0.104 0.000 2.418 352 I HA 0.440 4.620 4.170 0.016 0.000 0.287 352 I C -0.055 175.986 176.117 -0.127 0.000 1.008 352 I CA -0.895 60.304 61.300 -0.169 0.000 1.104 352 I CB 2.268 40.096 38.000 -0.287 0.000 1.264 352 I HN 0.885 nan 8.210 nan 0.000 0.438 353 G N 5.376 113.879 108.800 -0.494 0.000 2.400 353 G HA2 0.728 4.697 3.960 0.016 0.000 0.333 353 G HA3 0.728 4.697 3.960 0.016 0.000 0.333 353 G C -1.294 173.098 174.900 -0.847 0.000 1.143 353 G CA -0.221 44.361 45.100 -0.863 0.000 0.914 353 G HN 0.316 nan 8.290 nan 0.000 0.480 354 F N 0.251 119.882 119.950 -0.530 0.000 2.546 354 F HA 0.791 5.329 4.527 0.017 0.000 0.320 354 F C 0.420 176.044 175.800 -0.294 0.000 1.076 354 F CA -0.653 57.122 58.000 -0.376 0.000 0.928 354 F CB 2.778 41.574 39.000 -0.341 0.000 1.189 354 F HN 0.723 nan 8.300 nan 0.000 0.465 355 A N 0.918 123.765 122.820 0.046 0.000 2.589 355 A HA 0.671 5.001 4.320 0.016 0.000 0.296 355 A C -1.538 176.270 177.584 0.373 0.000 1.062 355 A CA -0.833 51.276 52.037 0.121 0.000 0.686 355 A CB 0.949 19.848 19.000 -0.168 0.000 1.282 355 A HN 0.474 nan 8.150 nan 0.000 0.404 356 V N 1.870 121.996 119.914 0.354 0.000 2.557 356 V HA 0.196 4.326 4.120 0.016 0.000 0.301 356 V C 1.243 177.466 176.094 0.214 0.000 1.026 356 V CA 0.647 63.087 62.300 0.233 0.000 1.137 356 V CB 0.936 32.818 31.823 0.098 0.000 0.917 356 V HN 0.941 nan 8.190 nan 0.000 0.484 357 S N 4.323 120.088 115.700 0.109 0.000 2.531 357 S HA 0.368 4.847 4.470 0.016 0.000 0.279 357 S C 1.273 175.984 174.600 0.185 0.000 1.305 357 S CA -0.176 58.116 58.200 0.154 0.000 1.058 357 S CB 1.172 64.424 63.200 0.088 0.000 0.899 357 S HN 1.011 nan 8.310 nan 0.000 0.493 358 A N 3.361 126.242 122.820 0.102 0.000 2.216 358 A HA 0.021 4.351 4.320 0.016 0.000 0.214 358 A C 1.698 179.297 177.584 0.024 0.000 1.160 358 A CA 0.979 53.047 52.037 0.052 0.000 0.725 358 A CB -1.092 17.898 19.000 -0.017 0.000 0.784 358 A HN 1.255 nan 8.150 nan 0.000 0.472 359 c N -1.554 117.065 118.600 0.032 0.000 3.115 359 c HA 0.496 5.076 4.570 0.016 0.000 0.277 359 c C 0.645 174.729 174.090 -0.010 0.000 1.460 359 c CA -0.287 56.036 56.329 -0.010 0.000 1.789 359 c CB -2.262 40.235 42.510 -0.022 0.000 2.674 359 c HN 0.681 nan 8.230 nan 0.000 0.582 360 H N 0.110 119.149 119.070 -0.053 0.000 2.652 360 H HA 0.607 5.172 4.556 0.016 0.000 0.349 360 H C -0.395 174.930 175.328 -0.005 0.000 1.099 360 H CA -0.492 55.504 56.048 -0.086 0.000 1.417 360 H CB 0.562 30.213 29.762 -0.184 0.000 1.457 360 H HN 0.127 nan 8.280 nan 0.000 0.568 361 V N 5.813 125.662 119.914 -0.107 0.000 2.530 361 V HA 0.210 4.340 4.120 0.016 0.000 0.282 361 V C 0.501 176.502 176.094 -0.154 0.000 1.048 361 V CA 0.085 62.276 62.300 -0.182 0.000 0.997 361 V CB -0.011 31.702 31.823 -0.184 0.000 0.987 361 V HN 1.099 nan 8.190 nan 0.000 0.477 362 H N 2.524 121.364 119.070 -0.383 0.000 2.950 362 H HA 0.646 5.212 4.556 0.017 0.000 0.272 362 H C -1.420 173.706 175.328 -0.336 0.000 1.495 362 H CA -0.831 55.015 56.048 -0.335 0.000 1.183 362 H CB 1.550 31.186 29.762 -0.209 0.000 1.867 362 H HN 0.643 nan 8.280 nan 0.000 0.597 363 D N -1.555 118.682 120.400 -0.271 0.000 2.727 363 D HA 0.142 4.791 4.640 0.016 0.000 0.264 363 D C 0.788 176.958 176.300 -0.215 0.000 1.101 363 D CA -0.451 53.363 54.000 -0.309 0.000 1.122 363 D CB 0.974 41.650 40.800 -0.207 0.000 1.390 363 D HN 0.720 nan 8.370 nan 0.000 0.606 364 E N -0.917 119.049 120.200 -0.390 0.000 2.478 364 E HA -0.013 4.346 4.350 0.016 0.000 0.198 364 E C 0.472 176.801 176.600 -0.452 0.000 1.046 364 E CA 0.624 56.748 56.400 -0.459 0.000 0.870 364 E CB -0.447 28.869 29.700 -0.640 0.000 0.818 364 E HN 0.511 nan 8.360 nan 0.000 0.527 365 F N 0.471 120.456 119.950 0.058 0.000 2.694 365 F HA 0.386 4.922 4.527 0.016 0.000 0.292 365 F C 1.042 176.883 175.800 0.067 0.000 1.121 365 F CA -0.543 57.493 58.000 0.060 0.000 1.352 365 F CB 0.650 39.684 39.000 0.058 0.000 1.107 365 F HN -0.224 nan 8.300 nan 0.000 0.597 366 R N -0.323 120.306 120.500 0.214 0.000 2.740 366 R HA 0.560 4.909 4.340 0.016 0.000 0.273 366 R C -0.972 175.406 176.300 0.129 0.000 0.998 366 R CA -0.640 55.553 56.100 0.156 0.000 0.900 366 R CB 2.208 32.597 30.300 0.149 0.000 1.223 366 R HN -0.041 nan 8.270 nan 0.000 0.466 367 T N -2.014 112.582 114.554 0.071 0.000 2.883 367 T HA 0.709 5.068 4.350 0.016 0.000 0.301 367 T C -0.119 174.574 174.700 -0.011 0.000 1.158 367 T CA -0.898 61.225 62.100 0.039 0.000 1.007 367 T CB 1.848 70.653 68.868 -0.105 0.000 1.186 367 T HN 0.667 nan 8.240 nan 0.000 0.499 368 A N 0.931 123.645 122.820 -0.178 0.000 2.409 368 A HA 0.782 5.112 4.320 0.016 0.000 0.246 368 A C 0.565 178.043 177.584 -0.177 0.000 1.099 368 A CA -0.019 51.816 52.037 -0.337 0.000 0.789 368 A CB -0.574 17.903 19.000 -0.872 0.000 1.053 368 A HN 1.948 nan 8.150 nan 0.000 0.503 369 A N -0.764 122.085 122.820 0.047 0.000 2.610 369 A HA 0.642 4.972 4.320 0.016 0.000 0.291 369 A C -1.390 176.304 177.584 0.184 0.000 1.086 369 A CA -0.356 51.744 52.037 0.105 0.000 0.677 369 A CB 1.308 20.333 19.000 0.042 0.000 1.278 369 A HN 1.509 nan 8.150 nan 0.000 0.414 370 V N 1.577 121.551 119.914 0.100 0.000 2.532 370 V HA 0.523 4.653 4.120 0.016 0.000 0.294 370 V C -0.627 175.416 176.094 -0.085 0.000 1.036 370 V CA -0.271 62.032 62.300 0.004 0.000 0.876 370 V CB 1.246 33.122 31.823 0.089 0.000 1.012 370 V HN 0.962 nan 8.190 nan 0.000 0.432 371 E N 2.275 122.334 120.200 -0.234 0.000 2.393 371 E HA 0.903 5.262 4.350 0.016 0.000 0.273 371 E C -0.050 176.130 176.600 -0.701 0.000 0.918 371 E CA -0.745 55.451 56.400 -0.340 0.000 0.773 371 E CB 3.026 32.666 29.700 -0.100 0.000 1.275 371 E HN 0.879 nan 8.360 nan 0.000 0.451 372 G N 0.913 109.145 108.800 -0.946 0.000 2.320 372 G HA2 0.352 4.322 3.960 0.016 0.000 0.296 372 G HA3 0.352 4.322 3.960 0.016 0.000 0.296 372 G C -2.962 171.510 174.900 -0.713 0.000 1.306 372 G CA -0.750 43.566 45.100 -1.306 0.000 0.836 372 G HN 0.391 nan 8.290 nan 0.000 0.517 373 P HA 0.781 nan 4.420 nan 0.000 0.283 373 P C -1.599 175.343 177.300 -0.597 0.000 1.278 373 P CA -0.493 62.368 63.100 -0.399 0.000 0.834 373 P CB 1.433 33.194 31.700 0.103 0.000 1.150 374 F N -1.171 118.801 119.950 0.035 0.000 2.556 374 F HA 0.250 4.783 4.527 0.011 0.000 0.314 374 F C 0.109 175.950 175.800 0.069 0.000 1.106 374 F CA -1.057 56.981 58.000 0.063 0.000 0.911 374 F CB 1.921 40.994 39.000 0.120 0.000 1.190 374 F HN -0.084 nan 8.300 nan 0.000 0.448 375 V N 2.808 122.860 119.914 0.230 0.000 2.439 375 V HA 0.342 4.472 4.120 0.016 0.000 0.271 375 V C -0.201 175.966 176.094 0.122 0.000 1.040 375 V CA 0.241 62.627 62.300 0.143 0.000 1.002 375 V CB 0.506 32.389 31.823 0.100 0.000 1.000 375 V HN 0.831 nan 8.190 nan 0.000 0.477 376 T N 6.658 121.274 114.554 0.103 0.000 2.928 376 T HA 0.609 4.969 4.350 0.016 0.000 0.296 376 T C -0.483 174.248 174.700 0.050 0.000 1.000 376 T CA -0.518 61.618 62.100 0.060 0.000 0.989 376 T CB 1.339 70.244 68.868 0.061 0.000 1.005 376 T HN 0.297 nan 8.240 nan 0.000 0.442 377 L N 1.839 123.079 121.223 0.029 0.000 2.352 377 L HA 0.500 4.850 4.340 0.016 0.000 0.269 377 L C 0.059 176.942 176.870 0.021 0.000 1.034 377 L CA -1.007 53.849 54.840 0.027 0.000 0.806 377 L CB 0.526 42.596 42.059 0.018 0.000 1.244 377 L HN 0.679 nan 8.230 nan 0.000 0.447 378 D N 1.673 122.088 120.400 0.023 0.000 2.704 378 D HA -0.216 4.434 4.640 0.016 0.000 0.232 378 D C 0.970 177.286 176.300 0.027 0.000 1.183 378 D CA 0.790 54.802 54.000 0.021 0.000 0.647 378 D CB -0.398 40.408 40.800 0.010 0.000 1.013 378 D HN 0.602 nan 8.370 nan 0.000 0.415 379 M N -0.521 119.102 119.600 0.039 0.000 2.288 379 M HA -0.130 4.360 4.480 0.016 0.000 0.266 379 M C 1.821 178.153 176.300 0.053 0.000 1.072 379 M CA 1.240 56.569 55.300 0.048 0.000 1.132 379 M CB -0.077 32.560 32.600 0.061 0.000 1.386 379 M HN -0.070 nan 8.290 nan 0.000 0.432 380 E N 0.962 121.191 120.200 0.048 0.000 2.160 380 E HA -0.180 4.180 4.350 0.016 0.000 0.195 380 E C 1.334 177.959 176.600 0.043 0.000 0.991 380 E CA 1.087 57.515 56.400 0.047 0.000 0.810 380 E CB -0.492 29.230 29.700 0.036 0.000 0.742 380 E HN 0.454 nan 8.360 nan 0.000 0.466 381 D N -0.345 120.076 120.400 0.034 0.000 2.312 381 D HA -0.062 4.587 4.640 0.016 0.000 0.211 381 D C 1.137 177.462 176.300 0.041 0.000 0.964 381 D CA 0.569 54.585 54.000 0.027 0.000 0.877 381 D CB -0.099 40.709 40.800 0.013 0.000 0.924 381 D HN 0.261 nan 8.370 nan 0.000 0.515 382 c N 1.012 119.645 118.600 0.054 0.000 2.456 382 c HA 0.118 4.697 4.570 0.016 0.000 0.279 382 c C 1.664 175.822 174.090 0.114 0.000 1.427 382 c CA -0.250 56.123 56.329 0.072 0.000 1.778 382 c CB -1.046 41.515 42.510 0.084 0.000 1.842 382 c HN 0.199 nan 8.230 nan 0.000 0.531 383 G N -0.819 108.048 108.800 0.112 0.000 2.380 383 G HA2 0.381 4.351 3.960 0.016 0.000 0.262 383 G HA3 0.381 4.351 3.960 0.016 0.000 0.262 383 G C -0.791 174.215 174.900 0.177 0.000 1.243 383 G CA 0.001 45.190 45.100 0.149 0.000 0.865 383 G HN 0.413 nan 8.290 nan 0.000 0.513 384 Y N 3.067 123.433 120.300 0.109 0.000 2.309 384 Y HA 0.319 4.878 4.550 0.016 0.000 0.327 384 Y C 0.405 176.367 175.900 0.104 0.000 1.172 384 Y CA -0.399 57.775 58.100 0.122 0.000 1.280 384 Y CB 0.734 39.312 38.460 0.195 0.000 1.234 384 Y HN 0.496 nan 8.280 nan 0.000 0.512 385 N N 0.000 118.303 118.700 -0.662 0.000 1.763 385 N HA 0.000 4.750 4.740 0.016 0.000 0.220 385 N CA 0.000 52.766 53.050 -0.474 0.000 0.885 385 N CB 0.000 38.336 38.487 -0.252 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667