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 3kgw_1_B DATA FIRST_RESID 23 DATA SEQUENCE MGSYQLLVPP PEALSKPLSV PTRLLLGPGP SNLAPRVLAA GSLRMIGHMQ DATA SEQUENCE KEMLQIMEEI KQGIQYVFQT RNPLTLVVSG SGHCAMETAL FNLLEPGDSF DATA SEQUENCE LTGTNGIWGM RAAEIADRIG ARVHQMIKKP GEHYTLQEVE EGLAQHKPVL DATA SEQUENCE LFLVHGESST GVVQPLDGFG ELCHRYQCLL LVDSVASLGG VPIYMDQQGI DATA SEQUENCE DIMYSSSQKV LNAPPGISLI SFNDKAKYKV YSRKTKPVSF YTDITYLAKL DATA SEQUENCE WGCEXXTRVI HHTTPVTSLY CLRESLALIA EQGLENCWRR HREATAHLHK DATA SEQUENCE HLQEMGLKFF VKDPEIRLPT ITTVTVPAGY NWRDIVSYVL DHFSIEISGG DATA SEQUENCE LGPTEERVLR IGLLGYNATT ENVDRVAEAL REALQHCPKN 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.305 176.300 0.009 0.000 1.140 23 M CA 0.000 55.305 55.300 0.008 0.000 0.988 23 M CB 0.000 32.607 32.600 0.012 0.000 1.302 24 G N 0.300 109.110 108.800 0.016 0.000 3.209 24 G HA2 0.502 4.465 3.960 0.005 0.000 0.236 24 G HA3 0.502 4.465 3.960 0.005 0.000 0.236 24 G C 0.565 175.459 174.900 -0.009 0.000 1.329 24 G CA 0.481 45.593 45.100 0.021 0.000 1.015 24 G HN 0.167 nan 8.290 nan 0.000 0.571 25 S N -1.747 113.937 115.700 -0.027 0.000 2.558 25 S HA 0.288 4.761 4.470 0.005 0.000 0.217 25 S C 0.028 174.361 174.600 -0.445 0.000 0.975 25 S CA 0.240 58.312 58.200 -0.213 0.000 0.912 25 S CB -0.257 62.785 63.200 -0.263 0.000 0.776 25 S HN 0.383 nan 8.310 nan 0.000 0.526 26 Y N 0.698 120.996 120.300 -0.002 0.000 2.633 26 Y HA 0.575 5.126 4.550 0.002 0.000 0.339 26 Y C 0.085 175.983 175.900 -0.002 0.000 1.045 26 Y CA -1.320 56.779 58.100 -0.002 0.000 1.098 26 Y CB 0.965 39.424 38.460 -0.003 0.000 1.296 26 Y HN -0.077 nan 8.280 nan 0.000 0.494 27 Q N 1.480 121.388 119.800 0.181 0.000 2.235 27 Q HA 0.377 4.720 4.340 0.005 0.000 0.250 27 Q C -0.881 175.172 176.000 0.089 0.000 0.909 27 Q CA -0.605 55.256 55.803 0.098 0.000 0.910 27 Q CB 1.708 30.486 28.738 0.068 0.000 1.223 27 Q HN 0.602 nan 8.270 nan 0.000 0.432 28 L N 3.347 124.603 121.223 0.055 0.000 2.477 28 L HA 0.026 4.369 4.340 0.005 0.000 0.272 28 L C 1.129 178.013 176.870 0.024 0.000 1.157 28 L CA 0.153 55.013 54.840 0.034 0.000 0.889 28 L CB 0.119 42.192 42.059 0.024 0.000 1.158 28 L HN 0.497 nan 8.230 nan 0.000 0.473 29 L N 3.897 125.127 121.223 0.013 0.000 2.638 29 L HA 0.180 4.523 4.340 0.005 0.000 0.232 29 L C 0.125 176.994 176.870 -0.001 0.000 1.099 29 L CA -0.017 54.827 54.840 0.006 0.000 0.883 29 L CB 0.588 42.648 42.059 0.003 0.000 1.136 29 L HN 0.326 nan 8.230 nan 0.000 0.492 30 V N 2.726 122.638 119.914 -0.004 0.000 2.364 30 V HA 0.287 4.410 4.120 0.005 0.000 0.272 30 V C -1.676 174.417 176.094 -0.001 0.000 1.036 30 V CA -1.277 61.020 62.300 -0.005 0.000 0.880 30 V CB 0.813 32.630 31.823 -0.009 0.000 0.991 30 V HN 0.099 nan 8.190 nan 0.000 0.460 31 P HA 0.451 nan 4.420 nan 0.000 0.278 31 P C -2.776 174.526 177.300 0.002 0.000 1.258 31 P CA -1.724 61.377 63.100 0.002 0.000 0.811 31 P CB 0.115 31.816 31.700 0.002 0.000 1.063 32 P HA 0.251 nan 4.420 nan 0.000 0.267 32 P C -2.377 174.925 177.300 0.002 0.000 1.205 32 P CA -0.909 62.193 63.100 0.003 0.000 0.765 32 P CB -1.172 30.531 31.700 0.004 0.000 0.828 33 P HA 0.109 nan 4.420 nan 0.000 0.276 33 P C 0.777 178.079 177.300 0.003 0.000 1.253 33 P CA 0.049 63.150 63.100 0.002 0.000 0.766 33 P CB 0.595 32.296 31.700 0.002 0.000 0.845 34 E N 2.607 122.808 120.200 0.002 0.000 2.153 34 E HA -0.159 4.194 4.350 0.005 0.000 0.194 34 E C 1.913 178.514 176.600 0.003 0.000 0.988 34 E CA 1.337 57.738 56.400 0.002 0.000 0.811 34 E CB -0.603 29.098 29.700 0.002 0.000 0.746 34 E HN 0.535 nan 8.360 nan 0.000 0.466 35 A N 1.196 124.017 122.820 0.002 0.000 1.978 35 A HA -0.154 4.169 4.320 0.005 0.000 0.220 35 A C 2.300 179.887 177.584 0.004 0.000 1.170 35 A CA 1.039 53.078 52.037 0.003 0.000 0.636 35 A CB -0.682 18.320 19.000 0.003 0.000 0.810 35 A HN 0.216 nan 8.150 nan 0.000 0.448 36 L N 0.529 121.755 121.223 0.005 0.000 2.362 36 L HA -0.139 4.204 4.340 0.005 0.000 0.219 36 L C 2.784 179.658 176.870 0.006 0.000 1.134 36 L CA 1.217 56.060 54.840 0.006 0.000 0.807 36 L CB -0.376 41.686 42.059 0.006 0.000 0.927 36 L HN 0.623 nan 8.230 nan 0.000 0.447 37 S N -1.443 114.260 115.700 0.005 0.000 2.453 37 S HA -0.032 4.441 4.470 0.005 0.000 0.231 37 S C 0.937 175.540 174.600 0.005 0.000 1.005 37 S CA 0.216 58.418 58.200 0.005 0.000 0.949 37 S CB -0.199 63.003 63.200 0.004 0.000 0.774 37 S HN 0.148 nan 8.310 nan 0.000 0.510 38 K N 3.036 123.439 120.400 0.004 0.000 2.350 38 K HA 0.353 4.676 4.320 0.005 0.000 0.279 38 K C -2.661 173.943 176.600 0.006 0.000 1.027 38 K CA -1.977 54.313 56.287 0.004 0.000 0.969 38 K CB -0.573 31.929 32.500 0.004 0.000 0.954 38 K HN 0.160 nan 8.250 nan 0.000 0.474 39 P HA -0.030 nan 4.420 nan 0.000 0.265 39 P C -0.391 176.914 177.300 0.008 0.000 1.193 39 P CA -0.404 62.701 63.100 0.007 0.000 0.765 39 P CB 0.315 32.019 31.700 0.006 0.000 0.823 40 L N 3.777 125.006 121.223 0.010 0.000 2.313 40 L HA 0.397 4.740 4.340 0.005 0.000 0.282 40 L C 0.037 176.914 176.870 0.012 0.000 1.092 40 L CA 0.636 55.483 54.840 0.012 0.000 0.831 40 L CB -0.233 41.835 42.059 0.014 0.000 1.159 40 L HN 0.490 nan 8.230 nan 0.000 0.442 41 S N 4.449 120.156 115.700 0.012 0.000 2.595 41 S HA 0.897 5.370 4.470 0.005 0.000 0.281 41 S C -0.677 173.931 174.600 0.014 0.000 1.117 41 S CA -0.272 57.935 58.200 0.012 0.000 0.873 41 S CB 1.683 64.889 63.200 0.010 0.000 1.108 41 S HN 1.028 nan 8.310 nan 0.000 0.477 42 V N -1.049 118.875 119.914 0.016 0.000 2.876 42 V HA 0.861 4.984 4.120 0.005 0.000 0.312 42 V C -2.670 173.435 176.094 0.018 0.000 1.085 42 V CA -1.914 60.397 62.300 0.019 0.000 0.945 42 V CB 0.665 32.502 31.823 0.024 0.000 1.017 42 V HN 0.965 nan 8.190 nan 0.000 0.428 43 P HA 0.343 nan 4.420 nan 0.000 0.274 43 P C -0.262 177.053 177.300 0.025 0.000 1.237 43 P CA -0.003 63.107 63.100 0.016 0.000 0.793 43 P CB 0.486 32.193 31.700 0.011 0.000 0.977 44 T N 2.935 117.504 114.554 0.025 0.000 2.747 44 T HA 0.351 4.704 4.350 0.005 0.000 0.301 44 T C 0.294 175.018 174.700 0.040 0.000 0.952 44 T CA -0.343 61.777 62.100 0.035 0.000 0.983 44 T CB 0.115 69.003 68.868 0.033 0.000 0.930 44 T HN 0.272 nan 8.240 nan 0.000 0.494 45 R N 1.850 122.380 120.500 0.050 0.000 2.795 45 R HA 0.523 4.866 4.340 0.005 0.000 0.275 45 R C -1.242 175.099 176.300 0.069 0.000 0.981 45 R CA -1.178 54.957 56.100 0.058 0.000 0.917 45 R CB 2.057 32.389 30.300 0.054 0.000 1.202 45 R HN 0.339 nan 8.270 nan 0.000 0.469 46 L N 3.218 124.485 121.223 0.074 0.000 2.260 46 L HA 0.333 4.676 4.340 0.005 0.000 0.289 46 L C -0.954 175.961 176.870 0.075 0.000 1.057 46 L CA 0.075 54.960 54.840 0.075 0.000 0.811 46 L CB 0.689 42.788 42.059 0.067 0.000 1.184 46 L HN 0.447 nan 8.230 nan 0.000 0.429 47 L N 7.443 128.714 121.223 0.080 0.000 2.288 47 L HA 0.278 4.621 4.340 0.005 0.000 0.283 47 L C 0.132 177.049 176.870 0.078 0.000 1.072 47 L CA -0.072 54.816 54.840 0.080 0.000 0.862 47 L CB 0.275 42.384 42.059 0.084 0.000 1.245 47 L HN 0.672 nan 8.230 nan 0.000 0.432 48 L N 2.823 124.087 121.223 0.069 0.000 3.062 48 L HA 0.335 4.678 4.340 0.005 0.000 0.255 48 L C 1.124 178.033 176.870 0.064 0.000 1.274 48 L CA -0.265 54.613 54.840 0.063 0.000 1.047 48 L CB 0.448 42.535 42.059 0.047 0.000 1.402 48 L HN 0.605 nan 8.230 nan 0.000 0.550 49 G N 0.418 109.260 108.800 0.070 0.000 2.532 49 G HA2 0.278 4.241 3.960 0.005 0.000 0.291 49 G HA3 0.278 4.241 3.960 0.005 0.000 0.291 49 G C -1.707 173.236 174.900 0.071 0.000 1.349 49 G CA -0.715 44.427 45.100 0.069 0.000 1.038 49 G HN -0.022 nan 8.290 nan 0.000 0.518 50 P HA 0.155 nan 4.420 nan 0.000 0.239 50 P C 0.613 177.963 177.300 0.083 0.000 1.184 50 P CA 1.278 64.424 63.100 0.077 0.000 0.760 50 P CB 0.216 31.965 31.700 0.082 0.000 0.884 51 G N 0.269 109.120 108.800 0.085 0.000 2.317 51 G HA2 0.162 4.125 3.960 0.005 0.000 0.445 51 G HA3 0.162 4.125 3.960 0.005 0.000 0.445 51 G C -3.393 171.560 174.900 0.089 0.000 1.486 51 G CA -0.907 44.244 45.100 0.085 0.000 0.991 51 G HN -0.132 nan 8.290 nan 0.000 0.660 52 P HA 0.500 nan 4.420 nan 0.000 0.276 52 P C 0.374 177.724 177.300 0.084 0.000 1.244 52 P CA -0.143 63.005 63.100 0.081 0.000 0.801 52 P CB 1.429 33.175 31.700 0.076 0.000 1.006 53 S N 0.774 116.528 115.700 0.089 0.000 2.693 53 S HA 0.322 4.795 4.470 0.005 0.000 0.276 53 S C 0.177 174.840 174.600 0.105 0.000 1.192 53 S CA -0.772 57.490 58.200 0.104 0.000 0.994 53 S CB 0.007 63.278 63.200 0.120 0.000 1.012 53 S HN 0.387 nan 8.310 nan 0.000 0.550 54 N N 0.143 118.921 118.700 0.130 0.000 2.453 54 N HA 0.292 5.035 4.740 0.005 0.000 0.253 54 N C -0.655 174.919 175.510 0.107 0.000 1.252 54 N CA -0.130 53.001 53.050 0.134 0.000 0.917 54 N CB 0.079 38.684 38.487 0.195 0.000 1.117 54 N HN 0.492 nan 8.380 nan 0.000 0.442 55 L N 1.459 122.702 121.223 0.033 0.000 2.371 55 L HA 0.411 4.754 4.340 0.005 0.000 0.272 55 L C 0.725 177.441 176.870 -0.258 0.000 1.124 55 L CA -0.945 53.865 54.840 -0.051 0.000 0.816 55 L CB 0.654 42.693 42.059 -0.033 0.000 1.129 55 L HN 0.558 nan 8.230 nan 0.000 0.448 56 A N 4.451 127.069 122.820 -0.336 0.000 2.483 56 A HA 0.240 4.562 4.320 0.005 0.000 0.238 56 A C -1.517 175.817 177.584 -0.417 0.000 1.070 56 A CA -0.932 50.721 52.037 -0.640 0.000 0.770 56 A CB -0.073 18.732 19.000 -0.325 0.000 1.008 56 A HN 0.628 nan 8.150 nan 0.000 0.497 57 P HA -0.198 nan 4.420 nan 0.000 0.216 57 P C 1.409 178.644 177.300 -0.108 0.000 1.157 57 P CA 1.673 64.658 63.100 -0.191 0.000 0.880 57 P CB 0.024 31.654 31.700 -0.117 0.000 0.791 58 R N -0.874 119.569 120.500 -0.094 0.000 2.152 58 R HA -0.066 4.277 4.340 0.005 0.000 0.232 58 R C 2.048 178.325 176.300 -0.038 0.000 1.117 58 R CA 0.995 57.064 56.100 -0.051 0.000 0.981 58 R CB -0.865 29.413 30.300 -0.036 0.000 0.870 58 R HN 0.138 nan 8.270 nan 0.000 0.451 59 V N 0.984 120.866 119.914 -0.052 0.000 2.379 59 V HA -0.183 3.940 4.120 0.005 0.000 0.245 59 V C 2.264 178.352 176.094 -0.010 0.000 1.044 59 V CA 1.347 63.636 62.300 -0.019 0.000 1.036 59 V CB -0.372 31.437 31.823 -0.022 0.000 0.664 59 V HN 0.292 nan 8.190 nan 0.000 0.453 60 L N 0.229 121.430 121.223 -0.037 0.000 2.013 60 L HA -0.241 4.102 4.340 0.005 0.000 0.212 60 L C 2.712 179.581 176.870 -0.002 0.000 1.073 60 L CA 1.906 56.736 54.840 -0.017 0.000 0.753 60 L CB -0.655 41.386 42.059 -0.030 0.000 0.890 60 L HN 0.398 nan 8.230 nan 0.000 0.432 61 A N -0.469 122.343 122.820 -0.014 0.000 1.933 61 A HA -0.166 4.157 4.320 0.005 0.000 0.218 61 A C 2.426 180.009 177.584 -0.002 0.000 1.175 61 A CA 1.595 53.626 52.037 -0.010 0.000 0.628 61 A CB -0.641 18.346 19.000 -0.022 0.000 0.814 61 A HN 0.462 nan 8.150 nan 0.000 0.444 62 A N -0.479 122.346 122.820 0.008 0.000 2.070 62 A HA 0.159 4.482 4.320 0.005 0.000 0.220 62 A C 2.283 179.926 177.584 0.097 0.000 1.159 62 A CA 1.623 53.680 52.037 0.032 0.000 0.656 62 A CB -1.188 17.851 19.000 0.064 0.000 0.800 62 A HN 0.728 nan 8.150 nan 0.000 0.453 63 G N -1.016 107.833 108.800 0.080 0.000 2.448 63 G HA2 -0.082 3.881 3.960 0.005 0.000 0.219 63 G HA3 -0.082 3.881 3.960 0.005 0.000 0.219 63 G C 1.454 176.408 174.900 0.090 0.000 1.127 63 G CA 1.205 46.360 45.100 0.093 0.000 0.766 63 G HN 0.493 nan 8.290 nan 0.000 0.552 64 S N -0.103 115.633 115.700 0.060 0.000 2.556 64 S HA 0.331 4.803 4.470 0.005 0.000 0.216 64 S C 0.799 175.424 174.600 0.041 0.000 0.970 64 S CA -0.536 57.692 58.200 0.047 0.000 0.912 64 S CB 0.067 63.281 63.200 0.024 0.000 0.790 64 S HN 0.214 nan 8.310 nan 0.000 0.504 65 L N 2.338 123.586 121.223 0.041 0.000 2.483 65 L HA 0.159 4.502 4.340 0.005 0.000 0.276 65 L C 0.956 177.875 176.870 0.081 0.000 1.213 65 L CA -0.064 54.758 54.840 -0.029 0.000 0.843 65 L CB 0.331 42.211 42.059 -0.299 0.000 1.107 65 L HN 0.116 nan 8.230 nan 0.000 0.487 66 R N 1.703 122.223 120.500 0.032 0.000 2.774 66 R HA 0.245 4.588 4.340 0.005 0.000 0.269 66 R C -0.213 176.195 176.300 0.181 0.000 1.068 66 R CA -0.712 55.435 56.100 0.079 0.000 1.180 66 R CB 0.386 30.705 30.300 0.031 0.000 1.077 66 R HN 0.412 nan 8.270 nan 0.000 0.513 67 M N 2.664 122.346 119.600 0.137 0.000 2.250 67 M HA 0.330 4.813 4.480 0.005 0.000 0.344 67 M C 0.148 176.506 176.300 0.096 0.000 1.150 67 M CA -0.028 55.351 55.300 0.131 0.000 1.147 67 M CB 0.585 33.222 32.600 0.062 0.000 1.498 67 M HN 0.556 nan 8.290 nan 0.000 0.461 68 I N -1.581 119.041 120.570 0.087 0.000 3.074 68 I HA 0.786 4.959 4.170 0.005 0.000 0.310 68 I C 0.327 176.415 176.117 -0.049 0.000 1.153 68 I CA -1.309 60.007 61.300 0.028 0.000 0.993 68 I CB 1.804 39.836 38.000 0.054 0.000 1.237 68 I HN 0.625 nan 8.210 nan 0.000 0.443 69 G N 1.701 110.435 108.800 -0.110 0.000 2.380 69 G HA2 0.112 4.074 3.960 0.005 0.000 0.242 69 G HA3 0.112 4.074 3.960 0.005 0.000 0.242 69 G C 0.837 175.594 174.900 -0.239 0.000 1.298 69 G CA -0.015 44.926 45.100 -0.264 0.000 0.878 69 G HN 1.005 nan 8.290 nan 0.000 0.542 70 H N 1.669 120.706 119.070 -0.055 0.000 2.489 70 H HA -0.080 4.478 4.556 0.004 0.000 0.295 70 H C 1.555 176.813 175.328 -0.116 0.000 1.082 70 H CA 1.167 57.157 56.048 -0.096 0.000 1.295 70 H CB 0.142 29.837 29.762 -0.111 0.000 1.380 70 H HN 0.450 nan 8.280 nan 0.000 0.548 71 M N 1.405 121.022 119.600 0.027 0.000 2.405 71 M HA 0.133 4.616 4.480 0.005 0.000 0.292 71 M C -0.087 176.191 176.300 -0.036 0.000 1.111 71 M CA -0.149 55.156 55.300 0.007 0.000 0.979 71 M CB 0.582 33.221 32.600 0.065 0.000 1.426 71 M HN 0.011 nan 8.290 nan 0.000 0.509 72 Q N 0.487 120.255 119.800 -0.053 0.000 2.417 72 Q HA 0.188 4.531 4.340 0.005 0.000 0.241 72 Q C 1.491 177.470 176.000 -0.034 0.000 1.008 72 Q CA 0.627 56.404 55.803 -0.043 0.000 0.901 72 Q CB 0.421 29.133 28.738 -0.044 0.000 1.259 72 Q HN 0.400 nan 8.270 nan 0.000 0.489 73 K N 2.581 122.965 120.400 -0.026 0.000 2.089 73 K HA -0.263 4.060 4.320 0.005 0.000 0.210 73 K C 1.681 178.271 176.600 -0.018 0.000 1.048 73 K CA 2.410 58.683 56.287 -0.022 0.000 0.926 73 K CB -0.545 31.945 32.500 -0.017 0.000 0.714 73 K HN 0.657 nan 8.250 nan 0.000 0.448 74 E N -0.662 119.533 120.200 -0.009 0.000 2.106 74 E HA -0.072 4.281 4.350 0.005 0.000 0.192 74 E C 2.088 178.697 176.600 0.016 0.000 0.984 74 E CA 1.458 57.861 56.400 0.006 0.000 0.806 74 E CB -0.182 29.527 29.700 0.015 0.000 0.750 74 E HN 0.543 nan 8.360 nan 0.000 0.458 75 M N 0.052 119.654 119.600 0.003 0.000 2.156 75 M HA 0.009 4.492 4.480 0.005 0.000 0.264 75 M C 1.651 177.908 176.300 -0.071 0.000 1.067 75 M CA 1.367 56.659 55.300 -0.013 0.000 1.131 75 M CB -0.085 32.495 32.600 -0.033 0.000 1.368 75 M HN 0.081 nan 8.290 nan 0.000 0.416 76 L N -0.609 120.565 121.223 -0.080 0.000 2.083 76 L HA -0.226 4.117 4.340 0.005 0.000 0.209 76 L C 2.501 179.334 176.870 -0.063 0.000 1.083 76 L CA 1.347 56.124 54.840 -0.105 0.000 0.752 76 L CB -0.908 41.104 42.059 -0.079 0.000 0.899 76 L HN 0.347 nan 8.230 nan 0.000 0.433 77 Q N 0.888 120.672 119.800 -0.027 0.000 2.046 77 Q HA -0.161 4.182 4.340 0.005 0.000 0.200 77 Q C 2.065 178.075 176.000 0.016 0.000 0.975 77 Q CA 1.710 57.511 55.803 -0.003 0.000 0.836 77 Q CB -0.277 28.463 28.738 0.003 0.000 0.896 77 Q HN 0.466 nan 8.270 nan 0.000 0.428 78 I N -0.241 120.344 120.570 0.025 0.000 2.208 78 I HA -0.326 3.847 4.170 0.005 0.000 0.245 78 I C 2.305 178.463 176.117 0.069 0.000 1.097 78 I CA 1.402 62.739 61.300 0.063 0.000 1.363 78 I CB -0.261 37.803 38.000 0.107 0.000 1.051 78 I HN 0.307 nan 8.210 nan 0.000 0.413 79 M N -0.231 119.363 119.600 -0.010 0.000 2.117 79 M HA -0.220 4.263 4.480 0.005 0.000 0.262 79 M C 2.260 178.655 176.300 0.159 0.000 1.065 79 M CA 1.614 56.904 55.300 -0.017 0.000 1.114 79 M CB -0.355 31.945 32.600 -0.500 0.000 1.361 79 M HN 0.085 nan 8.290 nan 0.000 0.408 80 E N 0.974 121.218 120.200 0.072 0.000 2.072 80 E HA -0.176 4.177 4.350 0.005 0.000 0.191 80 E C 1.602 178.260 176.600 0.096 0.000 0.985 80 E CA 1.606 58.061 56.400 0.091 0.000 0.801 80 E CB -0.056 29.672 29.700 0.045 0.000 0.750 80 E HN 0.502 nan 8.360 nan 0.000 0.452 81 E N -0.124 120.124 120.200 0.080 0.000 2.110 81 E HA -0.141 4.212 4.350 0.005 0.000 0.193 81 E C 2.244 178.897 176.600 0.088 0.000 0.988 81 E CA 1.189 57.630 56.400 0.069 0.000 0.804 81 E CB -0.168 29.564 29.700 0.053 0.000 0.745 81 E HN 0.356 nan 8.360 nan 0.000 0.458 82 I N 1.219 121.872 120.570 0.138 0.000 2.179 82 I HA -0.294 3.879 4.170 0.005 0.000 0.242 82 I C 2.263 178.439 176.117 0.098 0.000 1.088 82 I CA 1.254 62.641 61.300 0.146 0.000 1.357 82 I CB -0.177 37.974 38.000 0.252 0.000 1.051 82 I HN 0.027 nan 8.210 nan 0.000 0.409 83 K N 0.444 120.934 120.400 0.150 0.000 2.063 83 K HA -0.239 4.084 4.320 0.005 0.000 0.208 83 K C 2.158 178.772 176.600 0.023 0.000 1.048 83 K CA 1.512 57.838 56.287 0.066 0.000 0.928 83 K CB -0.201 32.381 32.500 0.138 0.000 0.713 83 K HN 0.398 nan 8.250 nan 0.000 0.442 84 Q N -0.356 119.476 119.800 0.053 0.000 2.084 84 Q HA -0.126 4.217 4.340 0.005 0.000 0.202 84 Q C 2.309 178.346 176.000 0.063 0.000 0.978 84 Q CA 1.440 57.273 55.803 0.050 0.000 0.844 84 Q CB -0.238 28.526 28.738 0.044 0.000 0.898 84 Q HN 0.491 nan 8.270 nan 0.000 0.426 85 G N 0.978 109.812 108.800 0.056 0.000 2.418 85 G HA2 -0.218 3.745 3.960 0.005 0.000 0.217 85 G HA3 -0.218 3.745 3.960 0.005 0.000 0.217 85 G C 1.409 176.344 174.900 0.059 0.000 1.158 85 G CA 0.615 45.766 45.100 0.084 0.000 0.771 85 G HN 0.223 nan 8.290 nan 0.000 0.545 86 I N 0.148 120.677 120.570 -0.068 0.000 2.252 86 I HA -0.194 3.979 4.170 0.005 0.000 0.245 86 I C 2.997 178.954 176.117 -0.266 0.000 1.102 86 I CA 1.095 62.219 61.300 -0.294 0.000 1.385 86 I CB -0.309 37.398 38.000 -0.488 0.000 1.064 86 I HN 0.205 nan 8.210 nan 0.000 0.414 87 Q N -0.243 119.494 119.800 -0.104 0.000 2.096 87 Q HA -0.271 4.072 4.340 0.005 0.000 0.204 87 Q C 2.181 178.242 176.000 0.102 0.000 0.982 87 Q CA 2.057 57.864 55.803 0.007 0.000 0.850 87 Q CB -0.351 28.412 28.738 0.042 0.000 0.901 87 Q HN 0.521 nan 8.270 nan 0.000 0.422 88 Y N 0.680 120.989 120.300 0.015 0.000 2.114 88 Y HA -0.242 4.311 4.550 0.005 0.000 0.284 88 Y C 2.033 177.978 175.900 0.075 0.000 1.143 88 Y CA 1.425 59.548 58.100 0.039 0.000 1.135 88 Y CB -0.328 38.141 38.460 0.014 0.000 0.980 88 Y HN -0.147 nan 8.280 nan 0.000 0.499 89 V N -0.502 119.387 119.914 -0.041 0.000 2.427 89 V HA -0.249 3.874 4.120 0.005 0.000 0.248 89 V C 2.099 178.276 176.094 0.138 0.000 1.051 89 V CA 1.678 63.950 62.300 -0.047 0.000 1.048 89 V CB -0.919 30.973 31.823 0.115 0.000 0.666 89 V HN 0.289 nan 8.190 nan 0.000 0.456 90 F N -0.530 119.371 119.950 -0.081 0.000 2.456 90 F HA 0.128 4.658 4.527 0.005 0.000 0.298 90 F C 1.459 177.221 175.800 -0.062 0.000 1.104 90 F CA -0.032 57.927 58.000 -0.068 0.000 1.435 90 F CB -0.496 38.480 39.000 -0.040 0.000 1.078 90 F HN 0.185 nan 8.300 nan 0.000 0.546 91 Q N 0.677 120.554 119.800 0.129 0.000 2.459 91 Q HA -0.206 4.137 4.340 0.005 0.000 0.314 91 Q C 0.044 176.129 176.000 0.142 0.000 1.432 91 Q CA 0.931 56.795 55.803 0.101 0.000 0.823 91 Q CB -2.118 26.683 28.738 0.105 0.000 1.124 91 Q HN 0.360 nan 8.270 nan 0.000 0.392 92 T N -1.086 113.559 114.554 0.151 0.000 2.900 92 T HA 0.582 4.935 4.350 0.005 0.000 0.295 92 T C 0.587 175.351 174.700 0.107 0.000 1.044 92 T CA -0.642 61.541 62.100 0.138 0.000 0.995 92 T CB 1.003 69.978 68.868 0.179 0.000 1.072 92 T HN 0.178 nan 8.240 nan 0.000 0.473 93 R N 2.277 122.832 120.500 0.091 0.000 2.362 93 R HA 0.215 4.558 4.340 0.005 0.000 0.227 93 R C -0.053 176.287 176.300 0.067 0.000 0.905 93 R CA -0.252 55.892 56.100 0.073 0.000 1.067 93 R CB -0.408 29.930 30.300 0.063 0.000 1.078 93 R HN 0.501 nan 8.270 nan 0.000 0.516 94 N N 3.196 121.944 118.700 0.081 0.000 2.374 94 N HA -0.041 4.702 4.740 0.005 0.000 0.269 94 N C -1.498 174.053 175.510 0.068 0.000 1.310 94 N CA -0.650 52.450 53.050 0.084 0.000 0.877 94 N CB 0.706 39.265 38.487 0.120 0.000 1.096 94 N HN 0.045 nan 8.380 nan 0.000 0.484 95 P HA -0.119 nan 4.420 nan 0.000 0.220 95 P C 0.657 177.989 177.300 0.053 0.000 1.148 95 P CA 0.758 63.885 63.100 0.045 0.000 0.803 95 P CB 0.613 32.328 31.700 0.026 0.000 0.782 96 L N 0.838 122.103 121.223 0.071 0.000 2.399 96 L HA 0.204 4.547 4.340 0.005 0.000 0.257 96 L C -0.749 176.199 176.870 0.130 0.000 1.236 96 L CA 0.242 55.135 54.840 0.088 0.000 1.144 96 L CB -0.613 41.495 42.059 0.082 0.000 1.379 96 L HN -0.124 nan 8.230 nan 0.000 0.414 97 T N 4.311 118.894 114.554 0.049 0.000 2.928 97 T HA 0.672 5.025 4.350 0.005 0.000 0.296 97 T C -0.759 173.848 174.700 -0.155 0.000 1.000 97 T CA -0.428 61.652 62.100 -0.035 0.000 0.989 97 T CB 1.724 70.551 68.868 -0.069 0.000 1.005 97 T HN 0.365 nan 8.240 nan 0.000 0.442 98 L N 0.488 121.525 121.223 -0.311 0.000 2.933 98 L HA 0.903 5.246 4.340 0.005 0.000 0.271 98 L C -1.487 174.903 176.870 -0.800 0.000 1.071 98 L CA -1.218 53.182 54.840 -0.733 0.000 0.938 98 L CB 0.691 42.299 42.059 -0.751 0.000 1.534 98 L HN 0.313 nan 8.230 nan 0.000 0.396 99 V N 0.927 120.048 119.914 -1.321 0.000 2.472 99 V HA 0.679 4.802 4.120 0.005 0.000 0.290 99 V C -0.235 175.624 176.094 -0.391 0.000 1.037 99 V CA -0.634 61.265 62.300 -0.667 0.000 0.908 99 V CB 1.673 33.215 31.823 -0.468 0.000 0.985 99 V HN 0.573 nan 8.190 nan 0.000 0.454 100 V N 3.462 123.270 119.914 -0.176 0.000 2.427 100 V HA 0.270 4.393 4.120 0.005 0.000 0.286 100 V C 0.563 176.641 176.094 -0.026 0.000 1.034 100 V CA -0.255 61.981 62.300 -0.106 0.000 0.893 100 V CB 1.881 33.648 31.823 -0.094 0.000 0.982 100 V HN 0.917 nan 8.190 nan 0.000 0.452 101 S N 4.065 119.752 115.700 -0.022 0.000 4.120 101 S HA 0.603 5.076 4.470 0.005 0.000 0.196 101 S C 0.474 175.159 174.600 0.142 0.000 1.447 101 S CA 0.044 58.303 58.200 0.098 0.000 0.939 101 S CB -0.067 63.241 63.200 0.180 0.000 1.496 101 S HN 1.122 nan 8.310 nan 0.000 0.460 102 G N 0.740 109.598 108.800 0.097 0.000 2.523 102 G HA2 0.480 4.443 3.960 0.005 0.000 0.291 102 G HA3 0.480 4.443 3.960 0.005 0.000 0.291 102 G C -0.506 174.429 174.900 0.058 0.000 1.450 102 G CA -0.629 44.529 45.100 0.095 0.000 0.790 102 G HN 0.399 nan 8.290 nan 0.000 0.496 103 S N -0.786 114.952 115.700 0.064 0.000 2.633 103 S HA 0.479 4.952 4.470 0.005 0.000 0.257 103 S C 2.018 176.634 174.600 0.026 0.000 1.265 103 S CA 0.807 59.044 58.200 0.063 0.000 0.980 103 S CB 0.737 63.998 63.200 0.102 0.000 1.017 103 S HN 1.984 nan 8.310 nan 0.000 0.577 104 G N -0.033 108.770 108.800 0.005 0.000 2.503 104 G HA2 -0.282 3.681 3.960 0.005 0.000 0.221 104 G HA3 -0.282 3.681 3.960 0.005 0.000 0.221 104 G C 1.164 175.945 174.900 -0.199 0.000 1.131 104 G CA 1.520 46.573 45.100 -0.079 0.000 0.756 104 G HN 0.911 nan 8.290 nan 0.000 0.572 105 H N -1.107 117.899 119.070 -0.106 0.000 2.321 105 H HA -0.067 4.492 4.556 0.005 0.000 0.300 105 H C 2.651 177.869 175.328 -0.183 0.000 1.087 105 H CA 1.418 57.404 56.048 -0.103 0.000 1.319 105 H CB -0.492 29.266 29.762 -0.007 0.000 1.379 105 H HN 0.392 nan 8.280 nan 0.000 0.501 106 C N 0.600 119.893 119.300 -0.011 0.000 2.411 106 C HA -0.103 4.360 4.460 0.005 0.000 0.279 106 C C 2.976 177.830 174.990 -0.226 0.000 1.288 106 C CA 1.046 60.010 59.018 -0.091 0.000 1.764 106 C CB -1.377 26.360 27.740 -0.004 0.000 1.974 106 C HN 0.638 nan 8.230 nan 0.000 0.498 107 A N -0.222 122.414 122.820 -0.307 0.000 1.929 107 A HA -0.097 4.226 4.320 0.005 0.000 0.216 107 A C 2.260 179.361 177.584 -0.806 0.000 1.176 107 A CA 1.652 53.405 52.037 -0.473 0.000 0.628 107 A CB -0.787 17.942 19.000 -0.451 0.000 0.816 107 A HN 0.698 nan 8.150 nan 0.000 0.444 108 M N -0.213 118.783 119.600 -1.006 0.000 2.082 108 M HA -0.236 4.247 4.480 0.005 0.000 0.258 108 M C 1.923 177.932 176.300 -0.486 0.000 1.069 108 M CA 2.226 57.067 55.300 -0.765 0.000 1.102 108 M CB -0.325 32.023 32.600 -0.420 0.000 1.336 108 M HN 0.544 nan 8.290 nan 0.000 0.404 109 E N -0.707 119.196 120.200 -0.495 0.000 2.077 109 E HA -0.172 4.181 4.350 0.005 0.000 0.193 109 E C 1.826 177.952 176.600 -0.789 0.000 0.989 109 E CA 1.904 57.834 56.400 -0.785 0.000 0.800 109 E CB -0.233 28.902 29.700 -0.942 0.000 0.746 109 E HN 0.580 nan 8.360 nan 0.000 0.452 110 T N 1.200 115.484 114.554 -0.449 0.000 2.684 110 T HA -0.227 4.126 4.350 0.005 0.000 0.267 110 T C 2.014 176.689 174.700 -0.042 0.000 1.036 110 T CA 1.474 63.460 62.100 -0.190 0.000 1.148 110 T CB -0.326 68.484 68.868 -0.098 0.000 0.863 110 T HN 0.279 nan 8.240 nan 0.000 0.436 111 A N 1.309 124.080 122.820 -0.083 0.000 1.851 111 A HA -0.039 4.284 4.320 0.005 0.000 0.216 111 A C 2.358 179.961 177.584 0.031 0.000 1.195 111 A CA 1.454 53.515 52.037 0.040 0.000 0.622 111 A CB -0.960 18.026 19.000 -0.023 0.000 0.831 111 A HN 0.482 nan 8.150 nan 0.000 0.444 112 L N -1.835 119.325 121.223 -0.106 0.000 2.056 112 L HA -0.135 4.208 4.340 0.005 0.000 0.207 112 L C 2.518 179.434 176.870 0.076 0.000 1.078 112 L CA 0.966 55.735 54.840 -0.119 0.000 0.749 112 L CB -0.632 41.278 42.059 -0.248 0.000 0.901 112 L HN 0.297 nan 8.230 nan 0.000 0.433 113 F N 0.596 120.501 119.950 -0.075 0.000 2.171 113 F HA -0.179 4.350 4.527 0.004 0.000 0.300 113 F C 2.505 178.283 175.800 -0.036 0.000 1.090 113 F CA 0.926 58.894 58.000 -0.053 0.000 1.293 113 F CB -0.944 38.036 39.000 -0.033 0.000 1.013 113 F HN 0.215 nan 8.300 nan 0.000 0.486 114 N N -0.074 118.739 118.700 0.190 0.000 2.290 114 N HA -0.012 4.731 4.740 0.005 0.000 0.179 114 N C 1.992 177.559 175.510 0.095 0.000 1.016 114 N CA 0.641 53.751 53.050 0.101 0.000 0.871 114 N CB -0.081 38.450 38.487 0.074 0.000 0.987 114 N HN 0.274 nan 8.380 nan 0.000 0.431 115 L N 0.682 121.983 121.223 0.131 0.000 2.270 115 L HA 0.138 4.481 4.340 0.005 0.000 0.210 115 L C 0.521 177.423 176.870 0.053 0.000 1.104 115 L CA 0.450 55.362 54.840 0.119 0.000 0.804 115 L CB 0.061 42.207 42.059 0.146 0.000 0.937 115 L HN -0.033 nan 8.230 nan 0.000 0.450 116 L N 0.046 121.271 121.223 0.004 0.000 2.307 116 L HA 0.339 4.682 4.340 0.005 0.000 0.284 116 L C -0.250 176.613 176.870 -0.011 0.000 1.023 116 L CA -0.332 54.491 54.840 -0.028 0.000 0.810 116 L CB 1.735 43.713 42.059 -0.135 0.000 1.231 116 L HN 0.025 nan 8.230 nan 0.000 0.423 117 E N 3.380 123.580 120.200 -0.001 0.000 2.227 117 E HA 0.375 4.728 4.350 0.005 0.000 0.268 117 E C -2.416 174.181 176.600 -0.005 0.000 0.990 117 E CA -2.079 54.318 56.400 -0.006 0.000 0.856 117 E CB 1.228 30.930 29.700 0.003 0.000 1.159 117 E HN 0.301 nan 8.360 nan 0.000 0.401 118 P HA -0.036 nan 4.420 nan 0.000 0.262 118 P C 0.501 177.808 177.300 0.012 0.000 1.182 118 P CA 1.084 64.179 63.100 -0.008 0.000 0.761 118 P CB 0.374 32.064 31.700 -0.017 0.000 0.795 119 G N 2.217 111.030 108.800 0.022 0.000 2.217 119 G HA2 -0.202 3.761 3.960 0.005 0.000 0.246 119 G HA3 -0.202 3.761 3.960 0.005 0.000 0.246 119 G C 0.011 174.950 174.900 0.066 0.000 0.990 119 G CA -0.329 44.795 45.100 0.041 0.000 0.627 119 G HN 0.496 nan 8.290 nan 0.000 0.522 120 D N 1.110 121.550 120.400 0.066 0.000 2.424 120 D HA 0.431 5.074 4.640 0.005 0.000 0.244 120 D C 0.634 177.022 176.300 0.147 0.000 1.134 120 D CA 0.732 54.792 54.000 0.100 0.000 0.881 120 D CB 1.428 42.279 40.800 0.086 0.000 1.191 120 D HN 0.215 nan 8.370 nan 0.000 0.445 121 S N 2.214 118.030 115.700 0.193 0.000 2.505 121 S HA 0.307 4.780 4.470 0.005 0.000 0.276 121 S C -0.821 173.981 174.600 0.338 0.000 1.274 121 S CA -0.490 57.877 58.200 0.278 0.000 1.053 121 S CB -0.071 63.297 63.200 0.280 0.000 0.919 121 S HN 0.311 nan 8.310 nan 0.000 0.490 122 F N 5.661 125.699 119.950 0.146 0.000 2.547 122 F HA 0.701 5.232 4.527 0.005 0.000 0.316 122 F C -1.499 174.367 175.800 0.110 0.000 1.121 122 F CA -1.386 56.675 58.000 0.102 0.000 0.911 122 F CB 1.457 40.484 39.000 0.045 0.000 1.179 122 F HN 0.501 nan 8.300 nan 0.000 0.443 123 L N 5.607 126.607 121.223 -0.370 0.000 2.341 123 L HA 0.742 5.085 4.340 0.005 0.000 0.278 123 L C -0.631 175.845 176.870 -0.656 0.000 1.005 123 L CA -0.066 54.533 54.840 -0.401 0.000 0.818 123 L CB 1.943 43.922 42.059 -0.132 0.000 1.259 123 L HN 0.794 nan 8.230 nan 0.000 0.418 124 T N 0.789 115.037 114.554 -0.510 0.000 2.887 124 T HA 0.692 5.045 4.350 0.005 0.000 0.288 124 T C 0.179 174.747 174.700 -0.220 0.000 1.021 124 T CA -0.407 61.511 62.100 -0.303 0.000 1.000 124 T CB 1.607 70.356 68.868 -0.198 0.000 1.034 124 T HN 0.858 nan 8.240 nan 0.000 0.467 125 G N 1.696 110.356 108.800 -0.233 0.000 2.770 125 G HA2 0.432 4.395 3.960 0.005 0.000 0.307 125 G HA3 0.432 4.395 3.960 0.005 0.000 0.307 125 G C 0.061 174.998 174.900 0.063 0.000 0.863 125 G CA -0.632 44.193 45.100 -0.460 0.000 1.595 125 G HN 0.807 nan 8.290 nan 0.000 0.496 126 T N 2.688 117.329 114.554 0.146 0.000 3.455 126 T HA 0.077 4.430 4.350 0.005 0.000 0.286 126 T C 1.105 175.944 174.700 0.231 0.000 1.157 126 T CA -0.429 61.780 62.100 0.181 0.000 1.090 126 T CB -0.119 68.809 68.868 0.100 0.000 1.112 126 T HN 0.692 nan 8.240 nan 0.000 0.779 127 N N 1.343 120.189 118.700 0.242 0.000 2.235 127 N HA 0.326 5.069 4.740 0.005 0.000 0.231 127 N C 0.472 176.035 175.510 0.089 0.000 1.177 127 N CA -0.530 52.598 53.050 0.131 0.000 0.874 127 N CB 0.988 39.509 38.487 0.057 0.000 1.097 127 N HN 0.609 nan 8.380 nan 0.000 0.518 128 G N -0.130 108.715 108.800 0.075 0.000 2.335 128 G HA2 0.173 4.136 3.960 0.005 0.000 0.291 128 G HA3 0.173 4.136 3.960 0.005 0.000 0.291 128 G C -0.263 174.590 174.900 -0.077 0.000 1.261 128 G CA -0.494 44.608 45.100 0.002 0.000 0.871 128 G HN 0.057 nan 8.290 nan 0.000 0.491 129 I N -0.478 119.925 120.570 -0.278 0.000 2.394 129 I HA 0.004 4.177 4.170 0.005 0.000 0.251 129 I C 2.142 178.029 176.117 -0.382 0.000 1.136 129 I CA 1.135 62.169 61.300 -0.443 0.000 1.425 129 I CB -0.026 37.528 38.000 -0.745 0.000 1.079 129 I HN 0.640 nan 8.210 nan 0.000 0.425 130 W N 0.340 121.714 121.300 0.124 0.000 2.381 130 W HA -0.028 4.635 4.660 0.005 0.000 0.301 130 W C 2.552 179.241 176.519 0.283 0.000 1.205 130 W CA 0.851 58.310 57.345 0.190 0.000 1.285 130 W CB -0.971 28.619 29.460 0.218 0.000 1.133 130 W HN 0.103 nan 8.180 nan 0.000 0.521 131 G N 0.597 109.686 108.800 0.482 0.000 2.422 131 G HA2 -0.260 3.703 3.960 0.005 0.000 0.218 131 G HA3 -0.260 3.703 3.960 0.005 0.000 0.218 131 G C 1.421 176.429 174.900 0.180 0.000 1.146 131 G CA 1.184 46.525 45.100 0.401 0.000 0.769 131 G HN 0.147 nan 8.290 nan 0.000 0.547 132 M N -0.327 119.338 119.600 0.108 0.000 2.117 132 M HA -0.007 4.476 4.480 0.005 0.000 0.262 132 M C 2.564 178.895 176.300 0.052 0.000 1.065 132 M CA 1.511 56.839 55.300 0.047 0.000 1.114 132 M CB -0.180 32.417 32.600 -0.005 0.000 1.361 132 M HN 0.137 nan 8.290 nan 0.000 0.408 133 R N 0.997 121.542 120.500 0.074 0.000 2.066 133 R HA -0.028 4.315 4.340 0.005 0.000 0.232 133 R C 2.112 178.450 176.300 0.063 0.000 1.131 133 R CA 2.007 58.169 56.100 0.104 0.000 0.955 133 R CB -0.900 29.536 30.300 0.226 0.000 0.851 133 R HN 0.342 nan 8.270 nan 0.000 0.432 134 A N 0.309 123.123 122.820 -0.010 0.000 1.908 134 A HA -0.123 4.200 4.320 0.005 0.000 0.218 134 A C 2.381 180.031 177.584 0.109 0.000 1.181 134 A CA 2.039 53.991 52.037 -0.142 0.000 0.627 134 A CB -1.155 17.434 19.000 -0.685 0.000 0.818 134 A HN 0.500 nan 8.150 nan 0.000 0.445 135 A N -0.387 122.506 122.820 0.120 0.000 1.902 135 A HA -0.143 4.180 4.320 0.005 0.000 0.217 135 A C 1.980 179.624 177.584 0.100 0.000 1.181 135 A CA 2.167 54.288 52.037 0.141 0.000 0.623 135 A CB -0.468 18.564 19.000 0.053 0.000 0.818 135 A HN 0.585 nan 8.150 nan 0.000 0.443 136 E N 0.323 120.563 120.200 0.066 0.000 2.051 136 E HA -0.137 4.216 4.350 0.005 0.000 0.192 136 E C 1.669 178.303 176.600 0.057 0.000 0.991 136 E CA 1.519 57.950 56.400 0.051 0.000 0.799 136 E CB -0.429 29.298 29.700 0.044 0.000 0.748 136 E HN 0.614 nan 8.360 nan 0.000 0.449 137 I N 0.549 121.152 120.570 0.055 0.000 2.179 137 I HA -0.281 3.892 4.170 0.005 0.000 0.242 137 I C 2.413 178.565 176.117 0.059 0.000 1.088 137 I CA 1.215 62.552 61.300 0.062 0.000 1.357 137 I CB -0.429 37.575 38.000 0.007 0.000 1.051 137 I HN 0.232 nan 8.210 nan 0.000 0.409 138 A N 0.213 123.044 122.820 0.018 0.000 1.908 138 A HA -0.320 4.003 4.320 0.005 0.000 0.218 138 A C 1.994 179.592 177.584 0.024 0.000 1.181 138 A CA 2.409 54.431 52.037 -0.025 0.000 0.627 138 A CB -0.800 18.192 19.000 -0.014 0.000 0.818 138 A HN 0.481 nan 8.150 nan 0.000 0.445 139 D N -0.831 119.597 120.400 0.047 0.000 2.144 139 D HA -0.140 4.503 4.640 0.005 0.000 0.199 139 D C 2.124 178.432 176.300 0.015 0.000 0.984 139 D CA 1.262 55.277 54.000 0.025 0.000 0.834 139 D CB -0.127 40.687 40.800 0.022 0.000 0.955 139 D HN 0.434 nan 8.370 nan 0.000 0.465 140 R N -0.160 120.356 120.500 0.027 0.000 2.120 140 R HA -0.045 4.298 4.340 0.005 0.000 0.234 140 R C 2.120 178.414 176.300 -0.010 0.000 1.123 140 R CA 1.394 57.505 56.100 0.019 0.000 0.975 140 R CB -0.424 29.906 30.300 0.050 0.000 0.866 140 R HN 0.487 nan 8.270 nan 0.000 0.446 141 I N -3.650 116.914 120.570 -0.011 0.000 3.875 141 I HA 0.380 4.553 4.170 0.005 0.000 0.329 141 I C 0.670 176.759 176.117 -0.047 0.000 1.295 141 I CA 0.386 61.650 61.300 -0.060 0.000 1.129 141 I CB 0.587 38.541 38.000 -0.076 0.000 1.008 141 I HN 0.163 nan 8.210 nan 0.000 0.413 142 G N 1.576 110.361 108.800 -0.025 0.000 2.132 142 G HA2 -0.186 3.777 3.960 0.005 0.000 0.228 142 G HA3 -0.186 3.777 3.960 0.005 0.000 0.228 142 G C 0.354 175.250 174.900 -0.008 0.000 1.000 142 G CA -0.022 45.068 45.100 -0.018 0.000 0.693 142 G HN 0.907 nan 8.290 nan 0.000 0.515 143 A N -0.250 122.568 122.820 -0.004 0.000 2.332 143 A HA 0.729 5.052 4.320 0.005 0.000 0.258 143 A C 0.819 178.410 177.584 0.013 0.000 1.087 143 A CA -0.142 51.906 52.037 0.017 0.000 0.802 143 A CB 0.353 19.364 19.000 0.018 0.000 1.042 143 A HN 0.477 nan 8.150 nan 0.000 0.489 144 R N 0.899 121.409 120.500 0.016 0.000 2.248 144 R HA 0.351 4.694 4.340 0.005 0.000 0.337 144 R C -1.153 174.998 176.300 -0.249 0.000 1.106 144 R CA -0.233 55.817 56.100 -0.083 0.000 0.959 144 R CB 0.547 30.855 30.300 0.014 0.000 1.075 144 R HN 0.442 nan 8.270 nan 0.000 0.480 145 V N 4.908 124.646 119.914 -0.293 0.000 2.432 145 V HA 0.175 4.298 4.120 0.005 0.000 0.275 145 V C 0.215 175.950 176.094 -0.598 0.000 1.043 145 V CA -0.455 61.687 62.300 -0.264 0.000 0.925 145 V CB 1.029 32.833 31.823 -0.032 0.000 0.985 145 V HN 0.674 nan 8.190 nan 0.000 0.466 146 H N 4.271 123.219 119.070 -0.204 0.000 2.529 146 H HA 0.530 5.089 4.556 0.005 0.000 0.348 146 H C -0.783 174.358 175.328 -0.312 0.000 1.079 146 H CA -0.601 55.216 56.048 -0.385 0.000 1.198 146 H CB 2.016 31.265 29.762 -0.856 0.000 1.521 146 H HN 0.631 nan 8.280 nan 0.000 0.514 147 Q N 2.424 122.160 119.800 -0.107 0.000 2.337 147 Q HA 0.448 4.791 4.340 0.005 0.000 0.266 147 Q C -0.304 175.690 176.000 -0.009 0.000 1.023 147 Q CA -0.718 55.043 55.803 -0.070 0.000 0.829 147 Q CB 2.808 31.528 28.738 -0.030 0.000 1.306 147 Q HN 0.479 nan 8.270 nan 0.000 0.449 148 M N 3.560 123.157 119.600 -0.005 0.000 2.152 148 M HA 0.380 4.863 4.480 0.005 0.000 0.354 148 M C -0.670 175.735 176.300 0.175 0.000 1.173 148 M CA -0.232 55.117 55.300 0.080 0.000 1.110 148 M CB 0.374 32.992 32.600 0.029 0.000 1.366 148 M HN 0.412 nan 8.290 nan 0.000 0.415 149 I N 4.183 124.832 120.570 0.131 0.000 2.352 149 I HA 0.248 4.421 4.170 0.005 0.000 0.290 149 I C 0.166 176.338 176.117 0.093 0.000 1.036 149 I CA -0.021 61.346 61.300 0.112 0.000 1.336 149 I CB 0.523 38.560 38.000 0.063 0.000 1.407 149 I HN 0.576 nan 8.210 nan 0.000 0.497 150 K N 5.872 126.310 120.400 0.062 0.000 2.385 150 K HA 0.481 4.804 4.320 0.005 0.000 0.248 150 K C -0.817 175.758 176.600 -0.042 0.000 0.955 150 K CA -1.124 55.128 56.287 -0.058 0.000 0.816 150 K CB 2.453 34.784 32.500 -0.282 0.000 1.250 150 K HN 0.403 nan 8.250 nan 0.000 0.434 151 K N 2.755 123.120 120.400 -0.059 0.000 2.436 151 K HA 0.085 4.408 4.320 0.005 0.000 0.275 151 K C -2.216 174.378 176.600 -0.010 0.000 0.999 151 K CA -1.326 54.943 56.287 -0.029 0.000 0.980 151 K CB 0.058 32.529 32.500 -0.049 0.000 0.919 151 K HN 0.342 nan 8.250 nan 0.000 0.484 152 P HA -0.104 nan 4.420 nan 0.000 0.264 152 P C 0.518 177.921 177.300 0.172 0.000 1.183 152 P CA 0.666 63.864 63.100 0.162 0.000 0.763 152 P CB 0.610 32.461 31.700 0.252 0.000 0.807 153 G N 1.824 110.738 108.800 0.191 0.000 2.176 153 G HA2 -0.173 3.790 3.960 0.005 0.000 0.232 153 G HA3 -0.173 3.790 3.960 0.005 0.000 0.232 153 G C -0.121 174.756 174.900 -0.038 0.000 0.986 153 G CA -0.224 44.899 45.100 0.037 0.000 0.643 153 G HN 0.583 nan 8.290 nan 0.000 0.522 154 E N 0.523 120.691 120.200 -0.054 0.000 2.249 154 E HA 0.630 4.983 4.350 0.005 0.000 0.263 154 E C 0.016 176.545 176.600 -0.118 0.000 0.950 154 E CA -0.869 55.475 56.400 -0.093 0.000 0.827 154 E CB 1.291 30.874 29.700 -0.195 0.000 1.220 154 E HN 0.573 nan 8.360 nan 0.000 0.411 155 H N -0.394 118.530 119.070 -0.244 0.000 2.754 155 H HA 0.340 4.899 4.556 0.005 0.000 0.352 155 H C -1.204 173.890 175.328 -0.390 0.000 1.213 155 H CA -0.863 55.029 56.048 -0.261 0.000 1.244 155 H CB 0.292 29.988 29.762 -0.111 0.000 1.843 155 H HN 0.440 nan 8.280 nan 0.000 0.587 156 Y N 0.710 120.944 120.300 -0.110 0.000 2.323 156 Y HA 0.265 4.818 4.550 0.005 0.000 0.331 156 Y C 1.162 177.118 175.900 0.092 0.000 1.092 156 Y CA -0.279 57.773 58.100 -0.079 0.000 1.150 156 Y CB 1.503 39.947 38.460 -0.027 0.000 1.200 156 Y HN 0.729 nan 8.280 nan 0.000 0.472 157 T N -0.536 114.126 114.554 0.181 0.000 2.902 157 T HA 0.310 4.663 4.350 0.005 0.000 0.280 157 T C 1.064 175.916 174.700 0.253 0.000 0.992 157 T CA -0.778 61.452 62.100 0.218 0.000 1.015 157 T CB 0.828 69.724 68.868 0.047 0.000 1.044 157 T HN 0.695 nan 8.240 nan 0.000 0.520 158 L N 0.493 121.701 121.223 -0.026 0.000 2.079 158 L HA -0.155 4.188 4.340 0.005 0.000 0.210 158 L C 2.991 179.791 176.870 -0.117 0.000 1.081 158 L CA 1.331 55.971 54.840 -0.332 0.000 0.752 158 L CB -0.566 41.219 42.059 -0.457 0.000 0.896 158 L HN 0.680 nan 8.230 nan 0.000 0.433 159 Q N -0.069 119.700 119.800 -0.051 0.000 2.050 159 Q HA -0.199 4.144 4.340 0.005 0.000 0.202 159 Q C 2.095 178.088 176.000 -0.011 0.000 0.980 159 Q CA 1.486 57.270 55.803 -0.032 0.000 0.840 159 Q CB -0.188 28.536 28.738 -0.023 0.000 0.898 159 Q HN 0.446 nan 8.270 nan 0.000 0.424 160 E N -0.420 119.800 120.200 0.033 0.000 2.085 160 E HA -0.161 4.192 4.350 0.005 0.000 0.194 160 E C 1.968 178.599 176.600 0.051 0.000 0.994 160 E CA 1.398 57.836 56.400 0.064 0.000 0.801 160 E CB -0.055 29.731 29.700 0.142 0.000 0.743 160 E HN 0.117 nan 8.360 nan 0.000 0.453 161 V N 1.252 121.213 119.914 0.079 0.000 2.343 161 V HA -0.268 3.855 4.120 0.005 0.000 0.247 161 V C 2.337 178.371 176.094 -0.100 0.000 1.051 161 V CA 2.061 64.373 62.300 0.019 0.000 1.036 161 V CB -0.453 31.466 31.823 0.161 0.000 0.654 161 V HN 0.292 nan 8.190 nan 0.000 0.451 162 E N 0.156 120.282 120.200 -0.123 0.000 2.085 162 E HA -0.271 4.082 4.350 0.005 0.000 0.194 162 E C 2.163 178.598 176.600 -0.274 0.000 0.994 162 E CA 1.652 57.907 56.400 -0.241 0.000 0.801 162 E CB -0.076 29.557 29.700 -0.111 0.000 0.743 162 E HN 0.707 nan 8.360 nan 0.000 0.453 163 E N -0.637 119.476 120.200 -0.145 0.000 2.110 163 E HA -0.137 4.216 4.350 0.005 0.000 0.193 163 E C 2.011 178.515 176.600 -0.159 0.000 0.988 163 E CA 0.854 57.179 56.400 -0.126 0.000 0.804 163 E CB -0.163 29.496 29.700 -0.067 0.000 0.745 163 E HN 0.421 nan 8.360 nan 0.000 0.458 164 G N 1.015 109.742 108.800 -0.122 0.000 2.394 164 G HA2 -0.200 3.763 3.960 0.005 0.000 0.215 164 G HA3 -0.200 3.763 3.960 0.005 0.000 0.215 164 G C 1.567 176.393 174.900 -0.123 0.000 1.165 164 G CA 0.290 45.352 45.100 -0.063 0.000 0.784 164 G HN 0.065 nan 8.290 nan 0.000 0.535 165 L N 0.758 121.827 121.223 -0.258 0.000 2.017 165 L HA -0.089 4.254 4.340 0.005 0.000 0.208 165 L C 3.424 180.069 176.870 -0.375 0.000 1.073 165 L CA 1.187 55.806 54.840 -0.367 0.000 0.745 165 L CB -0.442 41.189 42.059 -0.713 0.000 0.894 165 L HN 0.298 nan 8.230 nan 0.000 0.432 166 A N -0.609 121.926 122.820 -0.475 0.000 1.902 166 A HA -0.287 4.036 4.320 0.005 0.000 0.217 166 A C 2.266 179.766 177.584 -0.140 0.000 1.181 166 A CA 1.949 53.886 52.037 -0.167 0.000 0.623 166 A CB -0.597 18.356 19.000 -0.080 0.000 0.818 166 A HN 0.509 nan 8.150 nan 0.000 0.443 167 Q N -1.435 118.206 119.800 -0.266 0.000 2.016 167 Q HA -0.205 4.138 4.340 0.005 0.000 0.200 167 Q C 1.655 177.377 176.000 -0.464 0.000 0.978 167 Q CA 1.715 57.263 55.803 -0.424 0.000 0.833 167 Q CB -0.142 28.184 28.738 -0.687 0.000 0.895 167 Q HN 0.805 nan 8.270 nan 0.000 0.427 168 H N -0.897 118.051 119.070 -0.203 0.000 2.648 168 H HA 0.128 4.687 4.556 0.005 0.000 0.265 168 H C 0.028 175.269 175.328 -0.144 0.000 0.961 168 H CA 0.627 56.483 56.048 -0.319 0.000 1.185 168 H CB 0.800 30.238 29.762 -0.540 0.000 1.449 168 H HN -0.017 nan 8.280 nan 0.000 0.523 169 K N 0.618 121.037 120.400 0.033 0.000 3.278 169 K HA -0.100 4.223 4.320 0.005 0.000 0.270 169 K C -2.674 174.004 176.600 0.130 0.000 0.955 169 K CA 0.569 56.912 56.287 0.093 0.000 0.723 169 K CB -2.264 30.290 32.500 0.091 0.000 1.382 169 K HN 0.563 nan 8.250 nan 0.000 0.461 170 P HA 0.199 nan 4.420 nan 0.000 0.274 170 P C 1.166 178.578 177.300 0.187 0.000 1.231 170 P CA 0.121 63.330 63.100 0.181 0.000 0.790 170 P CB 1.302 33.100 31.700 0.164 0.000 0.951 171 V N 0.045 120.083 119.914 0.207 0.000 3.129 171 V HA 0.135 4.258 4.120 0.005 0.000 0.259 171 V C 0.619 176.847 176.094 0.223 0.000 1.116 171 V CA 0.953 63.372 62.300 0.197 0.000 1.127 171 V CB -0.767 31.161 31.823 0.174 0.000 0.742 171 V HN 0.352 nan 8.190 nan 0.000 0.474 172 L N 0.600 121.989 121.223 0.278 0.000 2.493 172 L HA 0.740 5.083 4.340 0.005 0.000 0.265 172 L C -1.278 175.797 176.870 0.342 0.000 0.954 172 L CA -0.733 54.304 54.840 0.328 0.000 0.844 172 L CB 2.081 44.368 42.059 0.379 0.000 1.302 172 L HN 0.199 nan 8.230 nan 0.000 0.405 173 L N 4.523 125.887 121.223 0.235 0.000 2.322 173 L HA 0.632 4.975 4.340 0.005 0.000 0.281 173 L C -1.541 175.449 176.870 0.200 0.000 1.014 173 L CA -0.127 54.782 54.840 0.115 0.000 0.815 173 L CB 1.422 43.495 42.059 0.025 0.000 1.247 173 L HN 0.585 nan 8.230 nan 0.000 0.421 174 F N 6.149 126.091 119.950 -0.013 0.000 2.411 174 F HA 0.687 5.217 4.527 0.005 0.000 0.352 174 F C -1.439 174.306 175.800 -0.092 0.000 1.123 174 F CA -0.614 57.411 58.000 0.042 0.000 1.044 174 F CB 0.836 39.953 39.000 0.195 0.000 1.135 174 F HN 0.372 nan 8.300 nan 0.000 0.461 175 L N 6.797 127.572 121.223 -0.747 0.000 2.386 175 L HA 0.555 4.898 4.340 0.005 0.000 0.271 175 L C -1.073 175.303 176.870 -0.823 0.000 0.993 175 L CA -1.292 53.139 54.840 -0.682 0.000 0.819 175 L CB 2.193 43.965 42.059 -0.478 0.000 1.294 175 L HN 0.273 nan 8.230 nan 0.000 0.414 176 V N 2.291 121.868 119.914 -0.562 0.000 2.383 176 V HA 0.113 4.236 4.120 0.005 0.000 0.275 176 V C 0.894 176.864 176.094 -0.207 0.000 1.036 176 V CA -0.221 61.856 62.300 -0.371 0.000 0.889 176 V CB 1.122 32.880 31.823 -0.107 0.000 0.985 176 V HN 0.805 nan 8.190 nan 0.000 0.459 177 H N 4.092 122.962 119.070 -0.333 0.000 2.294 177 H HA 0.075 4.634 4.556 0.005 0.000 0.306 177 H C 1.174 176.382 175.328 -0.200 0.000 1.065 177 H CA 0.948 56.827 56.048 -0.282 0.000 1.343 177 H CB 0.540 30.110 29.762 -0.319 0.000 1.396 177 H HN 0.699 nan 8.280 nan 0.000 0.506 178 G N 1.476 110.107 108.800 -0.282 0.000 2.547 178 G HA2 0.098 4.061 3.960 0.005 0.000 0.327 178 G HA3 0.098 4.061 3.960 0.005 0.000 0.327 178 G C -0.867 173.979 174.900 -0.090 0.000 1.118 178 G CA -0.405 44.539 45.100 -0.258 0.000 1.022 178 G HN 0.255 nan 8.290 nan 0.000 0.464 179 E N 2.179 122.375 120.200 -0.006 0.000 1.893 179 E HA 0.076 4.429 4.350 0.005 0.000 0.269 179 E C 1.618 178.320 176.600 0.170 0.000 1.129 179 E CA -0.222 56.270 56.400 0.152 0.000 0.904 179 E CB 0.826 30.607 29.700 0.135 0.000 1.077 179 E HN 0.539 nan 8.360 nan 0.000 0.407 180 S N 1.622 117.483 115.700 0.269 0.000 2.447 180 S HA -0.178 4.295 4.470 0.005 0.000 0.233 180 S C 1.762 176.476 174.600 0.191 0.000 1.006 180 S CA 1.248 59.587 58.200 0.231 0.000 0.957 180 S CB -0.062 63.298 63.200 0.266 0.000 0.773 180 S HN 0.357 nan 8.310 nan 0.000 0.507 181 S N 1.592 117.397 115.700 0.175 0.000 2.436 181 S HA -0.045 4.428 4.470 0.005 0.000 0.228 181 S C 1.803 176.351 174.600 -0.086 0.000 1.014 181 S CA 1.027 59.206 58.200 -0.035 0.000 0.950 181 S CB -0.880 62.199 63.200 -0.201 0.000 0.784 181 S HN 0.803 nan 8.310 nan 0.000 0.504 182 T N -3.763 110.792 114.554 0.001 0.000 3.003 182 T HA 0.515 4.868 4.350 0.005 0.000 0.261 182 T C 1.410 176.183 174.700 0.121 0.000 1.003 182 T CA 0.558 62.682 62.100 0.041 0.000 0.917 182 T CB 0.019 68.986 68.868 0.165 0.000 1.084 182 T HN 1.206 nan 8.240 nan 0.000 0.522 183 G N 1.138 109.986 108.800 0.081 0.000 2.176 183 G HA2 -0.187 3.776 3.960 0.005 0.000 0.252 183 G HA3 -0.187 3.776 3.960 0.005 0.000 0.252 183 G C -0.074 174.872 174.900 0.076 0.000 1.024 183 G CA 0.097 45.250 45.100 0.089 0.000 0.755 183 G HN 0.736 nan 8.290 nan 0.000 0.507 184 V N -0.096 119.850 119.914 0.053 0.000 2.472 184 V HA 0.662 4.785 4.120 0.005 0.000 0.290 184 V C 0.527 176.582 176.094 -0.064 0.000 1.037 184 V CA -0.534 61.772 62.300 0.010 0.000 0.908 184 V CB 1.916 33.763 31.823 0.039 0.000 0.985 184 V HN 0.497 nan 8.190 nan 0.000 0.454 185 V N 5.184 125.027 119.914 -0.118 0.000 2.370 185 V HA 0.495 4.618 4.120 0.005 0.000 0.283 185 V C -0.133 175.866 176.094 -0.158 0.000 1.023 185 V CA -0.491 61.681 62.300 -0.215 0.000 0.857 185 V CB 1.689 33.352 31.823 -0.267 0.000 0.985 185 V HN 1.010 nan 8.190 nan 0.000 0.443 186 Q N 8.957 128.688 119.800 -0.116 0.000 2.279 186 Q HA 0.481 4.824 4.340 0.005 0.000 0.256 186 Q C -2.591 173.394 176.000 -0.025 0.000 0.937 186 Q CA -1.625 54.146 55.803 -0.052 0.000 0.933 186 Q CB 1.521 30.215 28.738 -0.073 0.000 1.189 186 Q HN 0.538 nan 8.270 nan 0.000 0.417 187 P HA 0.009 nan 4.420 nan 0.000 0.268 187 P C -0.447 176.865 177.300 0.021 0.000 1.204 187 P CA 0.339 63.463 63.100 0.040 0.000 0.768 187 P CB 0.617 32.392 31.700 0.126 0.000 0.842 188 L N 0.466 121.715 121.223 0.044 0.000 2.609 188 L HA 0.190 4.533 4.340 0.005 0.000 0.230 188 L C 0.297 177.317 176.870 0.250 0.000 1.087 188 L CA 0.013 54.881 54.840 0.047 0.000 0.874 188 L CB -0.120 41.838 42.059 -0.168 0.000 1.114 188 L HN 0.248 nan 8.230 nan 0.000 0.488 189 D N 1.294 121.802 120.400 0.180 0.000 2.458 189 D HA 0.267 4.910 4.640 0.005 0.000 0.243 189 D C 1.256 177.596 176.300 0.066 0.000 1.146 189 D CA 1.466 55.523 54.000 0.095 0.000 0.877 189 D CB 1.264 42.085 40.800 0.034 0.000 1.176 189 D HN 0.286 nan 8.370 nan 0.000 0.461 190 G N 1.671 110.461 108.800 -0.017 0.000 2.253 190 G HA2 -0.373 3.590 3.960 0.005 0.000 0.251 190 G HA3 -0.373 3.590 3.960 0.005 0.000 0.251 190 G C 1.063 175.831 174.900 -0.219 0.000 0.998 190 G CA 0.120 45.131 45.100 -0.148 0.000 0.621 190 G HN 0.441 nan 8.290 nan 0.000 0.524 191 F N 1.434 121.337 119.950 -0.079 0.000 2.146 191 F HA 0.172 4.702 4.527 0.005 0.000 0.298 191 F C 2.857 178.558 175.800 -0.165 0.000 1.096 191 F CA 1.945 59.885 58.000 -0.101 0.000 1.275 191 F CB -0.657 38.286 39.000 -0.095 0.000 1.008 191 F HN 0.273 nan 8.300 nan 0.000 0.480 192 G N -0.510 108.268 108.800 -0.037 0.000 2.433 192 G HA2 -0.290 3.673 3.960 0.005 0.000 0.216 192 G HA3 -0.290 3.673 3.960 0.005 0.000 0.216 192 G C 1.581 176.114 174.900 -0.612 0.000 1.186 192 G CA 1.162 46.082 45.100 -0.300 0.000 0.779 192 G HN 0.301 nan 8.290 nan 0.000 0.543 193 E N 0.191 120.232 120.200 -0.265 0.000 2.085 193 E HA -0.141 4.212 4.350 0.005 0.000 0.194 193 E C 2.573 179.106 176.600 -0.111 0.000 0.994 193 E CA 1.390 57.708 56.400 -0.136 0.000 0.801 193 E CB -0.479 29.193 29.700 -0.046 0.000 0.743 193 E HN 0.407 nan 8.360 nan 0.000 0.453 194 L N 0.430 121.588 121.223 -0.109 0.000 1.989 194 L HA -0.104 4.239 4.340 0.005 0.000 0.211 194 L C 2.670 179.586 176.870 0.076 0.000 1.071 194 L CA 2.514 57.345 54.840 -0.015 0.000 0.749 194 L CB -1.257 40.750 42.059 -0.087 0.000 0.890 194 L HN 0.474 nan 8.230 nan 0.000 0.431 195 C N -0.225 119.056 119.300 -0.031 0.000 2.401 195 C HA -0.217 4.246 4.460 0.005 0.000 0.276 195 C C 2.555 177.636 174.990 0.152 0.000 1.233 195 C CA 1.336 60.380 59.018 0.042 0.000 1.753 195 C CB -1.643 26.084 27.740 -0.022 0.000 2.029 195 C HN 0.686 nan 8.230 nan 0.000 0.478 196 H N -0.302 118.834 119.070 0.110 0.000 2.457 196 H HA -0.075 4.484 4.556 0.005 0.000 0.294 196 H C 2.413 177.771 175.328 0.050 0.000 1.064 196 H CA 0.855 56.949 56.048 0.076 0.000 1.330 196 H CB -0.096 29.694 29.762 0.048 0.000 1.395 196 H HN 0.454 nan 8.280 nan 0.000 0.541 197 R N 0.110 120.688 120.500 0.129 0.000 2.189 197 R HA -0.109 4.234 4.340 0.005 0.000 0.223 197 R C 0.583 176.764 176.300 -0.198 0.000 1.092 197 R CA 1.011 57.089 56.100 -0.036 0.000 0.989 197 R CB 0.087 30.336 30.300 -0.085 0.000 0.876 197 R HN 0.422 nan 8.270 nan 0.000 0.457 198 Y N 0.241 120.571 120.300 0.050 0.000 2.571 198 Y HA 0.091 4.644 4.550 0.005 0.000 0.275 198 Y C -0.042 175.902 175.900 0.074 0.000 1.179 198 Y CA -0.482 57.647 58.100 0.049 0.000 1.242 198 Y CB 0.412 38.894 38.460 0.036 0.000 1.126 198 Y HN -0.072 nan 8.280 nan 0.000 0.524 199 Q N -1.188 118.717 119.800 0.174 0.000 2.457 199 Q HA -0.244 4.099 4.340 0.005 0.000 0.283 199 Q C -0.401 175.716 176.000 0.195 0.000 1.234 199 Q CA 0.819 56.716 55.803 0.157 0.000 0.877 199 Q CB -2.067 26.737 28.738 0.110 0.000 1.250 199 Q HN 0.459 nan 8.270 nan 0.000 0.481 200 C N -0.220 119.222 119.300 0.237 0.000 2.456 200 C HA 0.730 5.193 4.460 0.005 0.000 0.325 200 C C 0.150 175.299 174.990 0.264 0.000 1.217 200 C CA -0.975 58.178 59.018 0.225 0.000 1.687 200 C CB 0.535 28.393 27.740 0.196 0.000 2.270 200 C HN 0.554 nan 8.230 nan 0.000 0.499 201 L N 4.684 126.049 121.223 0.237 0.000 2.350 201 L HA 0.480 4.823 4.340 0.005 0.000 0.275 201 L C -0.213 176.777 176.870 0.199 0.000 1.099 201 L CA -0.504 54.481 54.840 0.242 0.000 0.808 201 L CB 1.130 43.316 42.059 0.212 0.000 1.149 201 L HN 0.530 nan 8.230 nan 0.000 0.442 202 L N 4.280 125.608 121.223 0.175 0.000 2.287 202 L HA 0.509 4.852 4.340 0.005 0.000 0.287 202 L C -0.925 175.981 176.870 0.060 0.000 1.022 202 L CA -0.327 54.566 54.840 0.088 0.000 0.814 202 L CB 1.437 43.510 42.059 0.025 0.000 1.217 202 L HN 0.426 nan 8.230 nan 0.000 0.420 203 L N 6.682 127.945 121.223 0.067 0.000 2.305 203 L HA 0.711 5.054 4.340 0.005 0.000 0.284 203 L C -1.240 175.579 176.870 -0.084 0.000 1.013 203 L CA -0.213 54.664 54.840 0.062 0.000 0.819 203 L CB 1.725 43.935 42.059 0.252 0.000 1.227 203 L HN 0.396 nan 8.230 nan 0.000 0.417 204 V N 4.315 124.098 119.914 -0.218 0.000 2.495 204 V HA 0.401 4.524 4.120 0.005 0.000 0.298 204 V C -0.687 175.058 176.094 -0.581 0.000 1.031 204 V CA -0.704 61.353 62.300 -0.404 0.000 0.871 204 V CB 1.741 33.330 31.823 -0.391 0.000 0.988 204 V HN 0.763 nan 8.190 nan 0.000 0.432 205 D N 3.154 123.145 120.400 -0.682 0.000 2.313 205 D HA 0.216 4.859 4.640 0.005 0.000 0.239 205 D C 0.563 176.523 176.300 -0.567 0.000 1.142 205 D CA -0.085 53.388 54.000 -0.878 0.000 0.847 205 D CB 1.719 42.209 40.800 -0.517 0.000 1.082 205 D HN 0.607 nan 8.370 nan 0.000 0.480 206 S N 2.096 117.460 115.700 -0.561 0.000 2.741 206 S HA 0.091 4.564 4.470 0.005 0.000 0.247 206 S C 1.547 175.993 174.600 -0.256 0.000 1.050 206 S CA -0.439 57.565 58.200 -0.327 0.000 1.025 206 S CB 0.231 63.227 63.200 -0.341 0.000 0.897 206 S HN 0.243 nan 8.310 nan 0.000 0.508 207 V N 1.686 121.429 119.914 -0.284 0.000 2.282 207 V HA -0.189 3.934 4.120 0.005 0.000 0.249 207 V C 2.815 178.824 176.094 -0.142 0.000 1.057 207 V CA 2.420 64.613 62.300 -0.177 0.000 1.032 207 V CB -1.004 30.684 31.823 -0.225 0.000 0.645 207 V HN 0.773 nan 8.190 nan 0.000 0.447 208 A N -0.659 122.058 122.820 -0.172 0.000 2.267 208 A HA 0.089 4.412 4.320 0.005 0.000 0.213 208 A C 2.211 179.715 177.584 -0.133 0.000 1.192 208 A CA 1.036 53.002 52.037 -0.119 0.000 0.851 208 A CB -0.078 18.863 19.000 -0.097 0.000 0.881 208 A HN 0.640 nan 8.150 nan 0.000 0.494 209 S N -1.213 114.385 115.700 -0.171 0.000 2.539 209 S HA 0.242 4.715 4.470 0.005 0.000 0.226 209 S C 0.412 174.933 174.600 -0.132 0.000 1.054 209 S CA -0.256 57.818 58.200 -0.209 0.000 0.910 209 S CB -0.629 62.345 63.200 -0.376 0.000 0.818 209 S HN 0.309 nan 8.310 nan 0.000 0.490 210 L N 3.482 124.654 121.223 -0.086 0.000 2.601 210 L HA 0.463 4.806 4.340 0.005 0.000 0.277 210 L C 1.315 178.193 176.870 0.012 0.000 1.219 210 L CA 1.808 56.629 54.840 -0.032 0.000 0.915 210 L CB -0.255 41.798 42.059 -0.009 0.000 1.160 210 L HN 0.635 nan 8.230 nan 0.000 0.494 211 G N 2.881 111.744 108.800 0.104 0.000 2.268 211 G HA2 -0.280 3.683 3.960 0.005 0.000 0.240 211 G HA3 -0.280 3.683 3.960 0.005 0.000 0.240 211 G C 0.813 175.742 174.900 0.049 0.000 1.010 211 G CA 0.351 45.523 45.100 0.120 0.000 0.618 211 G HN 1.300 nan 8.290 nan 0.000 0.516 212 G N -0.948 107.743 108.800 -0.180 0.000 2.850 212 G HA2 0.510 4.473 3.960 0.005 0.000 0.211 212 G HA3 0.510 4.473 3.960 0.005 0.000 0.211 212 G C 0.129 174.902 174.900 -0.212 0.000 1.124 212 G CA 0.993 45.772 45.100 -0.534 0.000 0.769 212 G HN 1.161 nan 8.290 nan 0.000 0.535 213 V N 1.010 120.747 119.914 -0.294 0.000 2.709 213 V HA 0.383 4.506 4.120 0.005 0.000 0.308 213 V C -2.547 172.964 176.094 -0.973 0.000 1.062 213 V CA -1.988 60.015 62.300 -0.495 0.000 0.901 213 V CB 2.645 34.267 31.823 -0.335 0.000 1.003 213 V HN -0.099 nan 8.190 nan 0.000 0.425 214 P HA 0.320 nan 4.420 nan 0.000 0.263 214 P C -0.904 175.797 177.300 -0.998 0.000 1.195 214 P CA 0.504 62.460 63.100 -1.907 0.000 0.762 214 P CB 0.239 31.146 31.700 -1.321 0.000 0.799 215 I N 3.882 123.858 120.570 -0.991 0.000 2.656 215 I HA 0.329 4.502 4.170 0.005 0.000 0.292 215 I C -0.876 174.848 176.117 -0.654 0.000 1.144 215 I CA -0.761 60.156 61.300 -0.638 0.000 1.038 215 I CB 2.144 39.868 38.000 -0.460 0.000 1.244 215 I HN 0.248 nan 8.210 nan 0.000 0.420 216 Y N 5.583 125.798 120.300 -0.142 0.000 2.594 216 Y HA 0.332 4.885 4.550 0.005 0.000 0.338 216 Y C 0.862 176.723 175.900 -0.065 0.000 1.019 216 Y CA -0.660 57.411 58.100 -0.048 0.000 1.306 216 Y CB 1.612 40.058 38.460 -0.023 0.000 1.094 216 Y HN 0.609 nan 8.280 nan 0.000 0.534 217 M N 0.794 120.415 119.600 0.036 0.000 2.082 217 M HA -0.241 4.242 4.480 0.005 0.000 0.258 217 M C 0.834 177.164 176.300 0.051 0.000 1.071 217 M CA 2.292 57.589 55.300 -0.005 0.000 1.103 217 M CB 0.137 32.740 32.600 0.005 0.000 1.307 217 M HN 0.592 nan 8.290 nan 0.000 0.409 218 D N -0.106 120.346 120.400 0.087 0.000 2.097 218 D HA -0.165 4.478 4.640 0.005 0.000 0.197 218 D C 2.026 178.371 176.300 0.076 0.000 0.984 218 D CA 1.404 55.455 54.000 0.083 0.000 0.826 218 D CB -0.483 40.367 40.800 0.084 0.000 0.973 218 D HN 0.536 nan 8.370 nan 0.000 0.460 219 Q N -0.034 119.815 119.800 0.081 0.000 2.226 219 Q HA -0.064 4.278 4.340 0.005 0.000 0.204 219 Q C 1.551 177.569 176.000 0.031 0.000 0.975 219 Q CA 0.825 56.654 55.803 0.043 0.000 0.866 219 Q CB 0.013 28.755 28.738 0.007 0.000 0.915 219 Q HN 0.393 nan 8.270 nan 0.000 0.440 220 Q N -0.876 118.954 119.800 0.051 0.000 2.320 220 Q HA 0.126 4.469 4.340 0.005 0.000 0.201 220 Q C 0.434 176.454 176.000 0.034 0.000 0.910 220 Q CA 0.265 56.086 55.803 0.030 0.000 0.946 220 Q CB 0.797 29.547 28.738 0.019 0.000 1.062 220 Q HN 0.482 nan 8.270 nan 0.000 0.503 221 G N 1.824 110.668 108.800 0.074 0.000 2.249 221 G HA2 -0.278 3.685 3.960 0.005 0.000 0.273 221 G HA3 -0.278 3.685 3.960 0.005 0.000 0.273 221 G C 0.043 175.029 174.900 0.144 0.000 1.036 221 G CA 0.003 45.198 45.100 0.159 0.000 0.824 221 G HN 0.366 nan 8.290 nan 0.000 0.504 222 I N 0.632 121.240 120.570 0.062 0.000 2.352 222 I HA 0.178 4.351 4.170 0.005 0.000 0.290 222 I C 0.954 177.107 176.117 0.060 0.000 1.036 222 I CA -0.562 60.748 61.300 0.017 0.000 1.336 222 I CB 0.809 38.756 38.000 -0.089 0.000 1.407 222 I HN 0.043 nan 8.210 nan 0.000 0.497 223 D N 6.118 126.574 120.400 0.094 0.000 2.201 223 D HA 0.108 4.751 4.640 0.005 0.000 0.209 223 D C 0.269 176.587 176.300 0.031 0.000 0.961 223 D CA 1.399 55.461 54.000 0.104 0.000 0.861 223 D CB 0.562 41.460 40.800 0.162 0.000 0.997 223 D HN 0.282 nan 8.370 nan 0.000 0.486 224 I N 0.188 120.731 120.570 -0.046 0.000 2.582 224 I HA 0.367 4.540 4.170 0.005 0.000 0.292 224 I C -0.502 175.509 176.117 -0.176 0.000 1.066 224 I CA -0.508 60.669 61.300 -0.205 0.000 1.053 224 I CB 2.678 40.471 38.000 -0.344 0.000 1.241 224 I HN -0.231 nan 8.210 nan 0.000 0.421 225 M N 6.185 125.674 119.600 -0.184 0.000 2.421 225 M HA 0.611 5.094 4.480 0.005 0.000 0.287 225 M C -2.038 174.200 176.300 -0.103 0.000 1.183 225 M CA -0.571 54.563 55.300 -0.277 0.000 0.916 225 M CB 2.276 34.564 32.600 -0.519 0.000 1.701 225 M HN 0.627 nan 8.290 nan 0.000 0.470 226 Y N 0.470 120.663 120.300 -0.178 0.000 2.581 226 Y HA 0.920 5.473 4.550 0.005 0.000 0.345 226 Y C -0.994 174.862 175.900 -0.072 0.000 1.036 226 Y CA -0.873 57.212 58.100 -0.024 0.000 1.042 226 Y CB 1.682 40.125 38.460 -0.029 0.000 1.289 226 Y HN 0.672 nan 8.280 nan 0.000 0.471 227 S N 0.637 116.480 115.700 0.238 0.000 2.819 227 S HA 0.853 5.326 4.470 0.005 0.000 0.299 227 S C -1.253 173.449 174.600 0.169 0.000 1.192 227 S CA -0.135 58.131 58.200 0.110 0.000 0.847 227 S CB 1.107 64.362 63.200 0.093 0.000 1.224 227 S HN 1.427 nan 8.310 nan 0.000 0.537 228 S N 0.045 115.800 115.700 0.092 0.000 2.661 228 S HA 0.536 5.009 4.470 0.005 0.000 0.285 228 S C 0.762 175.402 174.600 0.067 0.000 1.138 228 S CA 0.212 58.455 58.200 0.071 0.000 0.855 228 S CB 1.067 64.290 63.200 0.038 0.000 1.136 228 S HN 1.098 nan 8.310 nan 0.000 0.484 229 S N 0.112 115.849 115.700 0.063 0.000 2.436 229 S HA -0.095 4.378 4.470 0.005 0.000 0.228 229 S C 1.547 176.186 174.600 0.065 0.000 1.014 229 S CA 0.726 58.965 58.200 0.065 0.000 0.950 229 S CB -0.530 62.708 63.200 0.064 0.000 0.784 229 S HN 0.850 nan 8.310 nan 0.000 0.504 230 Q N 0.860 120.697 119.800 0.061 0.000 2.320 230 Q HA 0.260 4.603 4.340 0.005 0.000 0.201 230 Q C 0.651 176.691 176.000 0.068 0.000 0.910 230 Q CA 0.035 55.877 55.803 0.065 0.000 0.946 230 Q CB 0.034 28.811 28.738 0.065 0.000 1.062 230 Q HN 0.364 nan 8.270 nan 0.000 0.503 231 K N 0.340 120.777 120.400 0.061 0.000 3.860 231 K HA 0.194 4.517 4.320 0.005 0.000 0.165 231 K C 1.948 178.601 176.600 0.088 0.000 1.146 231 K CA 0.434 56.758 56.287 0.061 0.000 1.673 231 K CB -0.640 31.876 32.500 0.026 0.000 2.306 231 K HN -0.033 nan 8.250 nan 0.000 0.504 232 V N 2.053 122.015 119.914 0.081 0.000 2.515 232 V HA -0.173 3.950 4.120 0.005 0.000 0.250 232 V C 2.317 178.493 176.094 0.137 0.000 1.058 232 V CA 1.275 63.651 62.300 0.128 0.000 1.064 232 V CB -0.469 31.388 31.823 0.058 0.000 0.675 232 V HN 0.234 nan 8.190 nan 0.000 0.461 233 L N 0.340 121.625 121.223 0.103 0.000 2.353 233 L HA -0.044 4.299 4.340 0.005 0.000 0.220 233 L C 1.060 177.986 176.870 0.093 0.000 1.133 233 L CA 1.274 56.173 54.840 0.099 0.000 0.798 233 L CB -1.585 40.526 42.059 0.087 0.000 0.922 233 L HN 0.563 nan 8.230 nan 0.000 0.445 234 N N -1.857 116.901 118.700 0.096 0.000 2.735 234 N HA -0.176 4.567 4.740 0.005 0.000 0.248 234 N C 0.025 175.565 175.510 0.050 0.000 1.083 234 N CA 0.301 53.400 53.050 0.082 0.000 0.703 234 N CB -1.088 37.451 38.487 0.087 0.000 1.005 234 N HN 0.453 nan 8.380 nan 0.000 0.550 235 A N -0.237 122.619 122.820 0.059 0.000 2.322 235 A HA 0.812 5.135 4.320 0.005 0.000 0.327 235 A C -2.432 175.187 177.584 0.057 0.000 1.134 235 A CA -1.563 50.507 52.037 0.054 0.000 0.831 235 A CB 1.131 20.168 19.000 0.062 0.000 1.288 235 A HN -0.068 nan 8.150 nan 0.000 0.472 236 P HA 0.293 nan 4.420 nan 0.000 0.272 236 P C -2.546 174.791 177.300 0.062 0.000 1.223 236 P CA -0.884 62.250 63.100 0.058 0.000 0.784 236 P CB -0.203 31.531 31.700 0.056 0.000 0.923 237 P HA 0.190 nan 4.420 nan 0.000 0.272 237 P C 0.780 178.119 177.300 0.065 0.000 1.223 237 P CA 0.560 63.699 63.100 0.065 0.000 0.784 237 P CB 0.332 32.073 31.700 0.068 0.000 0.923 238 G N 0.693 109.533 108.800 0.068 0.000 2.738 238 G HA2 -0.070 3.893 3.960 0.005 0.000 0.195 238 G HA3 -0.070 3.893 3.960 0.005 0.000 0.195 238 G C -0.102 174.844 174.900 0.076 0.000 1.001 238 G CA 0.129 45.272 45.100 0.072 0.000 0.759 238 G HN 0.647 nan 8.290 nan 0.000 0.494 239 I N -1.301 119.311 120.570 0.069 0.000 2.785 239 I HA 0.918 5.091 4.170 0.005 0.000 0.302 239 I C -0.495 175.650 176.117 0.047 0.000 1.069 239 I CA -1.148 60.190 61.300 0.064 0.000 1.045 239 I CB 2.269 40.315 38.000 0.076 0.000 1.236 239 I HN -0.047 nan 8.210 nan 0.000 0.429 240 S N 3.436 119.151 115.700 0.025 0.000 2.634 240 S HA 0.814 5.287 4.470 0.005 0.000 0.296 240 S C -0.953 173.646 174.600 -0.001 0.000 1.104 240 S CA -0.592 57.626 58.200 0.030 0.000 0.920 240 S CB 1.980 65.189 63.200 0.015 0.000 1.111 240 S HN 0.441 nan 8.310 nan 0.000 0.493 241 L N 1.956 123.216 121.223 0.062 0.000 2.341 241 L HA 0.690 5.033 4.340 0.005 0.000 0.278 241 L C -0.574 176.398 176.870 0.170 0.000 1.005 241 L CA -0.124 54.723 54.840 0.012 0.000 0.818 241 L CB 1.268 43.354 42.059 0.045 0.000 1.259 241 L HN 0.623 nan 8.230 nan 0.000 0.418 242 I N 0.898 121.497 120.570 0.049 0.000 2.894 242 I HA 0.712 4.885 4.170 0.005 0.000 0.302 242 I C -1.077 175.141 176.117 0.168 0.000 1.188 242 I CA -0.053 61.369 61.300 0.202 0.000 1.014 242 I CB 2.295 40.386 38.000 0.153 0.000 1.242 242 I HN 0.587 nan 8.210 nan 0.000 0.430 243 S N 5.026 120.878 115.700 0.254 0.000 2.548 243 S HA 0.726 5.199 4.470 0.005 0.000 0.276 243 S C -1.688 172.972 174.600 0.101 0.000 1.129 243 S CA -0.335 58.009 58.200 0.239 0.000 0.931 243 S CB 0.979 64.373 63.200 0.323 0.000 1.068 243 S HN 0.363 nan 8.310 nan 0.000 0.480 244 F N 4.179 124.196 119.950 0.111 0.000 2.529 244 F HA 0.465 4.995 4.527 0.005 0.000 0.320 244 F C 0.582 176.434 175.800 0.088 0.000 1.118 244 F CA -0.916 57.148 58.000 0.106 0.000 0.915 244 F CB 1.665 40.727 39.000 0.103 0.000 1.161 244 F HN 0.691 nan 8.300 nan 0.000 0.445 245 N N -0.172 118.676 118.700 0.248 0.000 2.418 245 N HA 0.073 4.816 4.740 0.005 0.000 0.283 245 N C 0.452 176.052 175.510 0.150 0.000 1.267 245 N CA -0.155 52.992 53.050 0.161 0.000 0.975 245 N CB -0.066 38.487 38.487 0.110 0.000 1.167 245 N HN 0.404 nan 8.380 nan 0.000 0.581 246 D N -1.371 119.081 120.400 0.087 0.000 2.144 246 D HA -0.110 4.533 4.640 0.005 0.000 0.199 246 D C 1.807 178.166 176.300 0.099 0.000 0.984 246 D CA 1.634 55.672 54.000 0.063 0.000 0.834 246 D CB -0.158 40.654 40.800 0.019 0.000 0.955 246 D HN 0.528 nan 8.370 nan 0.000 0.465 247 K N 0.092 120.542 120.400 0.082 0.000 2.057 247 K HA 0.041 4.364 4.320 0.005 0.000 0.207 247 K C 2.625 179.347 176.600 0.203 0.000 1.049 247 K CA 0.911 57.259 56.287 0.101 0.000 0.931 247 K CB -0.906 31.599 32.500 0.009 0.000 0.714 247 K HN 0.468 nan 8.250 nan 0.000 0.440 248 A N 1.151 124.100 122.820 0.216 0.000 1.898 248 A HA -0.140 4.183 4.320 0.005 0.000 0.216 248 A C 2.235 180.016 177.584 0.329 0.000 1.181 248 A CA 1.925 54.144 52.037 0.304 0.000 0.620 248 A CB -0.483 18.738 19.000 0.369 0.000 0.819 248 A HN 0.450 nan 8.150 nan 0.000 0.442 249 K N -1.610 118.954 120.400 0.275 0.000 2.063 249 K HA -0.237 4.086 4.320 0.005 0.000 0.208 249 K C 1.913 178.645 176.600 0.220 0.000 1.048 249 K CA 1.934 58.337 56.287 0.194 0.000 0.928 249 K CB -0.402 32.120 32.500 0.037 0.000 0.713 249 K HN 0.531 nan 8.250 nan 0.000 0.442 250 Y N 1.640 121.992 120.300 0.087 0.000 2.165 250 Y HA -0.281 4.272 4.550 0.005 0.000 0.286 250 Y C 2.243 178.213 175.900 0.118 0.000 1.155 250 Y CA 2.249 60.398 58.100 0.081 0.000 1.164 250 Y CB -0.190 38.297 38.460 0.044 0.000 0.978 250 Y HN 0.009 nan 8.280 nan 0.000 0.513 251 K N -0.089 120.388 120.400 0.129 0.000 2.057 251 K HA -0.115 4.208 4.320 0.005 0.000 0.207 251 K C 1.818 178.419 176.600 0.000 0.000 1.049 251 K CA 1.871 58.188 56.287 0.050 0.000 0.931 251 K CB -0.717 31.880 32.500 0.161 0.000 0.714 251 K HN 0.281 nan 8.250 nan 0.000 0.440 252 V N -0.090 119.865 119.914 0.069 0.000 2.283 252 V HA -0.196 3.927 4.120 0.005 0.000 0.243 252 V C 1.754 177.808 176.094 -0.067 0.000 1.039 252 V CA 1.682 63.983 62.300 0.003 0.000 1.016 252 V CB -0.638 31.166 31.823 -0.032 0.000 0.650 252 V HN 0.238 nan 8.190 nan 0.000 0.449 253 Y N 0.963 121.176 120.300 -0.146 0.000 2.616 253 Y HA -0.040 4.513 4.550 0.005 0.000 0.296 253 Y C 2.409 178.192 175.900 -0.196 0.000 1.154 253 Y CA 0.907 58.917 58.100 -0.150 0.000 1.325 253 Y CB -0.352 38.038 38.460 -0.116 0.000 1.007 253 Y HN 0.406 nan 8.280 nan 0.000 0.542 254 S N -0.963 114.631 115.700 -0.177 0.000 2.557 254 S HA 0.217 4.690 4.470 0.005 0.000 0.223 254 S C 0.523 175.034 174.600 -0.149 0.000 0.969 254 S CA -0.666 57.377 58.200 -0.262 0.000 0.927 254 S CB -0.080 62.737 63.200 -0.638 0.000 0.806 254 S HN 0.143 nan 8.310 nan 0.000 0.489 255 R N 1.484 121.922 120.500 -0.104 0.000 2.734 255 R HA 0.230 4.573 4.340 0.005 0.000 0.266 255 R C 1.026 177.298 176.300 -0.047 0.000 1.044 255 R CA 0.161 56.222 56.100 -0.065 0.000 1.128 255 R CB 0.451 30.715 30.300 -0.060 0.000 1.010 255 R HN 0.292 nan 8.270 nan 0.000 0.461 256 K N 0.353 120.736 120.400 -0.029 0.000 2.067 256 K HA -0.032 4.291 4.320 0.005 0.000 0.203 256 K C 0.870 177.461 176.600 -0.016 0.000 1.048 256 K CA 1.318 57.595 56.287 -0.017 0.000 0.954 256 K CB 0.189 32.684 32.500 -0.007 0.000 0.737 256 K HN 0.711 nan 8.250 nan 0.000 0.444 257 T N -0.450 114.092 114.554 -0.019 0.000 2.950 257 T HA 0.350 4.703 4.350 0.005 0.000 0.288 257 T C -0.341 174.345 174.700 -0.023 0.000 1.035 257 T CA -1.067 61.022 62.100 -0.018 0.000 1.028 257 T CB 1.914 70.769 68.868 -0.022 0.000 1.109 257 T HN -0.138 nan 8.240 nan 0.000 0.514 258 K N 2.127 122.519 120.400 -0.013 0.000 2.355 258 K HA 0.298 4.621 4.320 0.005 0.000 0.270 258 K C -2.013 174.569 176.600 -0.030 0.000 1.003 258 K CA -1.340 54.942 56.287 -0.008 0.000 0.957 258 K CB 0.119 32.633 32.500 0.023 0.000 0.939 258 K HN 0.525 nan 8.250 nan 0.000 0.482 259 P HA -0.064 nan 4.420 nan 0.000 0.273 259 P C 0.873 178.119 177.300 -0.090 0.000 1.250 259 P CA -0.255 62.812 63.100 -0.055 0.000 0.793 259 P CB 0.541 32.238 31.700 -0.004 0.000 1.011 260 V N -2.128 117.652 119.914 -0.223 0.000 2.667 260 V HA -0.020 4.103 4.120 0.005 0.000 0.252 260 V C 1.087 177.093 176.094 -0.146 0.000 1.065 260 V CA 1.388 63.531 62.300 -0.261 0.000 1.083 260 V CB -0.957 30.578 31.823 -0.480 0.000 0.692 260 V HN 0.569 nan 8.190 nan 0.000 0.468 261 S N -0.767 114.902 115.700 -0.051 0.000 2.433 261 S HA 0.466 4.939 4.470 0.005 0.000 0.310 261 S C 0.090 174.778 174.600 0.146 0.000 1.097 261 S CA -0.672 57.604 58.200 0.127 0.000 1.103 261 S CB 0.950 64.349 63.200 0.332 0.000 0.992 261 S HN 0.404 nan 8.310 nan 0.000 0.469 262 F N 5.805 125.759 119.950 0.006 0.000 2.163 262 F HA -0.007 4.523 4.527 0.005 0.000 0.297 262 F C 1.694 177.538 175.800 0.075 0.000 1.094 262 F CA 1.515 59.481 58.000 -0.057 0.000 1.290 262 F CB -0.452 38.465 39.000 -0.140 0.000 1.017 262 F HN 0.882 nan 8.300 nan 0.000 0.483 263 Y N 1.230 121.630 120.300 0.167 0.000 2.102 263 Y HA -0.318 4.234 4.550 0.004 0.000 0.280 263 Y C 2.452 178.433 175.900 0.135 0.000 1.178 263 Y CA 2.383 60.539 58.100 0.093 0.000 1.146 263 Y CB -0.873 37.596 38.460 0.016 0.000 0.968 263 Y HN 0.176 nan 8.280 nan 0.000 0.504 264 T N -2.533 112.108 114.554 0.146 0.000 3.134 264 T HA 0.107 4.460 4.350 0.005 0.000 0.260 264 T C 0.107 174.810 174.700 0.005 0.000 1.027 264 T CA -0.076 62.040 62.100 0.026 0.000 0.913 264 T CB -0.357 68.564 68.868 0.088 0.000 1.046 264 T HN 0.173 nan 8.240 nan 0.000 0.553 265 D N 1.772 122.154 120.400 -0.030 0.000 2.382 265 D HA 0.061 4.704 4.640 0.005 0.000 0.259 265 D C 1.181 177.412 176.300 -0.115 0.000 1.224 265 D CA -0.537 53.423 54.000 -0.067 0.000 0.894 265 D CB 0.497 41.229 40.800 -0.113 0.000 1.127 265 D HN 0.070 nan 8.370 nan 0.000 0.487 266 I N 3.291 123.748 120.570 -0.188 0.000 2.394 266 I HA -0.215 3.958 4.170 0.005 0.000 0.251 266 I C 2.084 178.022 176.117 -0.298 0.000 1.136 266 I CA 0.820 61.953 61.300 -0.278 0.000 1.425 266 I CB -0.890 36.828 38.000 -0.470 0.000 1.079 266 I HN 0.425 nan 8.210 nan 0.000 0.425 267 T N 0.537 114.836 114.554 -0.424 0.000 2.759 267 T HA -0.216 4.137 4.350 0.005 0.000 0.269 267 T C 1.781 176.237 174.700 -0.407 0.000 1.042 267 T CA 1.660 63.437 62.100 -0.539 0.000 1.140 267 T CB -0.343 68.104 68.868 -0.701 0.000 0.864 267 T HN 0.257 nan 8.240 nan 0.000 0.455 268 Y N 0.718 120.827 120.300 -0.319 0.000 2.269 268 Y HA 0.228 4.781 4.550 0.005 0.000 0.294 268 Y C 2.208 177.877 175.900 -0.385 0.000 1.120 268 Y CA 0.230 58.129 58.100 -0.336 0.000 1.159 268 Y CB -0.526 37.675 38.460 -0.433 0.000 1.024 268 Y HN 0.103 nan 8.280 nan 0.000 0.532 269 L N -0.655 120.411 121.223 -0.263 0.000 2.083 269 L HA -0.204 4.139 4.340 0.005 0.000 0.209 269 L C 2.653 179.535 176.870 0.020 0.000 1.083 269 L CA 1.028 55.770 54.840 -0.164 0.000 0.752 269 L CB -0.815 41.160 42.059 -0.140 0.000 0.899 269 L HN 0.237 nan 8.230 nan 0.000 0.433 270 A N 0.374 123.178 122.820 -0.027 0.000 1.908 270 A HA -0.231 4.091 4.320 0.005 0.000 0.218 270 A C 2.335 179.957 177.584 0.063 0.000 1.181 270 A CA 1.801 53.862 52.037 0.039 0.000 0.627 270 A CB -0.299 18.736 19.000 0.058 0.000 0.818 270 A HN 0.357 nan 8.150 nan 0.000 0.445 271 K N -0.995 119.409 120.400 0.007 0.000 2.062 271 K HA -0.004 4.319 4.320 0.005 0.000 0.205 271 K C 1.926 178.536 176.600 0.017 0.000 1.051 271 K CA 1.089 57.377 56.287 0.002 0.000 0.941 271 K CB -0.384 32.092 32.500 -0.039 0.000 0.719 271 K HN 0.364 nan 8.250 nan 0.000 0.440 272 L N 0.174 121.406 121.223 0.016 0.000 2.043 272 L HA -0.168 4.175 4.340 0.005 0.000 0.212 272 L C 1.303 178.104 176.870 -0.115 0.000 1.075 272 L CA 1.812 56.633 54.840 -0.032 0.000 0.752 272 L CB -0.387 41.672 42.059 -0.002 0.000 0.891 272 L HN 0.247 nan 8.230 nan 0.000 0.432 273 W N 0.035 121.308 121.300 -0.044 0.000 3.345 273 W HA 0.405 5.069 4.660 0.006 0.000 0.282 273 W C 1.552 178.060 176.519 -0.019 0.000 1.302 273 W CA 0.545 57.874 57.345 -0.027 0.000 1.724 273 W CB -0.373 29.072 29.460 -0.024 0.000 1.104 273 W HN 0.370 nan 8.180 nan 0.000 0.694 274 G N -0.263 108.599 108.800 0.103 0.000 2.246 274 G HA2 -0.338 3.624 3.960 0.005 0.000 0.273 274 G HA3 -0.338 3.624 3.960 0.005 0.000 0.273 274 G C 0.520 175.465 174.900 0.076 0.000 1.055 274 G CA 0.255 45.392 45.100 0.061 0.000 0.851 274 G HN 0.346 nan 8.290 nan 0.000 0.500 275 C N -0.279 119.074 119.300 0.087 0.000 2.576 275 C HA 0.342 4.805 4.460 0.005 0.000 0.267 275 C C 1.352 176.356 174.990 0.023 0.000 1.364 275 C CA 0.321 59.377 59.018 0.063 0.000 1.723 275 C CB -0.870 26.912 27.740 0.069 0.000 1.778 275 C HN 0.662 nan 8.230 nan 0.000 0.572 280 R N 0.796 121.295 120.500 -0.001 0.000 2.679 280 R HA 0.731 5.074 4.340 0.005 0.000 0.269 280 R C -0.932 175.376 176.300 0.012 0.000 1.076 280 R CA -0.172 55.927 56.100 -0.002 0.000 1.160 280 R CB 0.454 30.745 30.300 -0.014 0.000 1.054 280 R HN 0.537 nan 8.270 nan 0.000 0.507 281 V N 2.593 122.521 119.914 0.025 0.000 3.012 281 V HA 0.421 4.544 4.120 0.005 0.000 0.307 281 V C 0.221 176.373 176.094 0.096 0.000 1.166 281 V CA -0.763 61.577 62.300 0.068 0.000 0.974 281 V CB 1.706 33.584 31.823 0.092 0.000 1.040 281 V HN 0.812 nan 8.190 nan 0.000 0.428 282 I N 2.554 123.195 120.570 0.118 0.000 2.634 282 I HA 0.620 4.793 4.170 0.005 0.000 0.284 282 I C 0.522 176.783 176.117 0.239 0.000 1.124 282 I CA 0.585 61.959 61.300 0.125 0.000 1.417 282 I CB 0.131 38.188 38.000 0.096 0.000 1.396 282 I HN 1.061 nan 8.210 nan 0.000 0.571 283 H N 3.162 122.278 119.070 0.076 0.000 5.092 283 H HA 0.240 4.800 4.556 0.006 0.000 0.092 283 H C -0.399 175.036 175.328 0.178 0.000 1.289 283 H CA 0.707 56.860 56.048 0.175 0.000 0.630 283 H CB 0.576 30.452 29.762 0.190 0.000 1.504 283 H HN 0.904 nan 8.280 nan 0.000 0.118 284 H N 0.829 119.886 119.070 -0.020 0.000 2.710 284 H HA 0.397 4.956 4.556 0.005 0.000 0.361 284 H C -0.956 174.311 175.328 -0.103 0.000 1.175 284 H CA -0.502 55.512 56.048 -0.057 0.000 1.206 284 H CB 1.129 30.905 29.762 0.024 0.000 1.750 284 H HN 0.148 nan 8.280 nan 0.000 0.553 285 T N 2.765 117.201 114.554 -0.196 0.000 2.737 285 T HA 0.166 4.519 4.350 0.005 0.000 0.296 285 T C 0.407 174.981 174.700 -0.210 0.000 0.922 285 T CA -0.227 61.624 62.100 -0.415 0.000 1.079 285 T CB -0.108 68.639 68.868 -0.201 0.000 0.892 285 T HN 0.690 nan 8.240 nan 0.000 0.514 286 T N 2.324 116.688 114.554 -0.317 0.000 2.898 286 T HA 0.298 4.650 4.350 0.005 0.000 0.301 286 T C -2.412 172.309 174.700 0.036 0.000 1.049 286 T CA -1.729 60.309 62.100 -0.104 0.000 1.095 286 T CB 0.468 69.258 68.868 -0.129 0.000 0.976 286 T HN 0.232 nan 8.240 nan 0.000 0.539 287 P HA 0.250 nan 4.420 nan 0.000 0.247 287 P C 1.152 178.433 177.300 -0.033 0.000 1.756 287 P CA -0.417 62.720 63.100 0.062 0.000 1.117 287 P CB 0.154 31.919 31.700 0.108 0.000 1.869 288 V N 3.006 122.855 119.914 -0.109 0.000 2.250 288 V HA -0.302 3.821 4.120 0.005 0.000 0.250 288 V C 2.410 178.129 176.094 -0.625 0.000 1.060 288 V CA 2.829 64.928 62.300 -0.336 0.000 1.030 288 V CB -1.633 30.014 31.823 -0.294 0.000 0.643 288 V HN 0.372 nan 8.190 nan 0.000 0.445 289 T N -0.401 113.928 114.554 -0.374 0.000 2.746 289 T HA -0.175 4.178 4.350 0.005 0.000 0.267 289 T C 2.079 176.741 174.700 -0.063 0.000 1.039 289 T CA 1.772 63.746 62.100 -0.210 0.000 1.142 289 T CB -0.298 68.575 68.868 0.007 0.000 0.866 289 T HN 0.540 nan 8.240 nan 0.000 0.444 290 S N 1.475 117.156 115.700 -0.031 0.000 2.382 290 S HA 0.029 4.502 4.470 0.005 0.000 0.228 290 S C 2.034 176.666 174.600 0.052 0.000 1.027 290 S CA 0.832 59.054 58.200 0.037 0.000 0.991 290 S CB -0.463 62.772 63.200 0.057 0.000 0.823 290 S HN 0.376 nan 8.310 nan 0.000 0.469 291 L N -0.095 121.131 121.223 0.006 0.000 2.056 291 L HA -0.121 4.222 4.340 0.005 0.000 0.207 291 L C 2.331 179.277 176.870 0.125 0.000 1.078 291 L CA 1.238 56.117 54.840 0.065 0.000 0.749 291 L CB -0.766 41.318 42.059 0.042 0.000 0.901 291 L HN 0.283 nan 8.230 nan 0.000 0.433 292 Y N -0.464 119.875 120.300 0.065 0.000 2.128 292 Y HA -0.271 4.281 4.550 0.004 0.000 0.284 292 Y C 2.850 178.775 175.900 0.042 0.000 1.154 292 Y CA 0.688 58.815 58.100 0.045 0.000 1.149 292 Y CB -1.579 36.900 38.460 0.033 0.000 0.976 292 Y HN 0.219 nan 8.280 nan 0.000 0.505 293 C N -0.667 118.760 119.300 0.211 0.000 2.413 293 C HA -0.170 4.293 4.460 0.005 0.000 0.276 293 C C 2.848 177.899 174.990 0.103 0.000 1.236 293 C CA 0.701 59.795 59.018 0.127 0.000 1.735 293 C CB -1.452 26.348 27.740 0.099 0.000 2.031 293 C HN 0.551 nan 8.230 nan 0.000 0.474 294 L N 1.361 122.648 121.223 0.107 0.000 2.046 294 L HA -0.082 4.261 4.340 0.005 0.000 0.208 294 L C 2.722 179.649 176.870 0.095 0.000 1.077 294 L CA 1.779 56.675 54.840 0.094 0.000 0.747 294 L CB -0.898 41.218 42.059 0.094 0.000 0.896 294 L HN 0.216 nan 8.230 nan 0.000 0.432 295 R N -0.025 120.545 120.500 0.116 0.000 2.083 295 R HA -0.176 4.167 4.340 0.005 0.000 0.237 295 R C 2.028 178.372 176.300 0.074 0.000 1.137 295 R CA 1.880 58.042 56.100 0.103 0.000 0.951 295 R CB -0.455 29.922 30.300 0.128 0.000 0.851 295 R HN 0.484 nan 8.270 nan 0.000 0.434 296 E N 0.182 120.424 120.200 0.071 0.000 2.110 296 E HA -0.084 4.269 4.350 0.005 0.000 0.193 296 E C 2.074 178.697 176.600 0.039 0.000 0.988 296 E CA 1.152 57.577 56.400 0.043 0.000 0.804 296 E CB -0.201 29.518 29.700 0.032 0.000 0.745 296 E HN 0.278 nan 8.360 nan 0.000 0.458 297 S N 1.143 116.874 115.700 0.051 0.000 2.356 297 S HA -0.098 4.375 4.470 0.005 0.000 0.223 297 S C 2.171 176.810 174.600 0.065 0.000 1.032 297 S CA 0.836 59.069 58.200 0.055 0.000 1.005 297 S CB -0.226 63.012 63.200 0.064 0.000 0.867 297 S HN 0.177 nan 8.310 nan 0.000 0.449 298 L N 1.020 122.285 121.223 0.069 0.000 2.093 298 L HA -0.078 4.265 4.340 0.005 0.000 0.208 298 L C 2.764 179.669 176.870 0.059 0.000 1.085 298 L CA 1.041 55.929 54.840 0.079 0.000 0.755 298 L CB -0.668 41.435 42.059 0.075 0.000 0.904 298 L HN 0.310 nan 8.230 nan 0.000 0.435 299 A N 0.270 123.112 122.820 0.037 0.000 1.908 299 A HA -0.179 4.144 4.320 0.005 0.000 0.218 299 A C 2.258 179.847 177.584 0.008 0.000 1.181 299 A CA 1.504 53.546 52.037 0.009 0.000 0.627 299 A CB -0.692 18.312 19.000 0.007 0.000 0.818 299 A HN 0.350 nan 8.150 nan 0.000 0.445 300 L N -0.640 120.599 121.223 0.027 0.000 2.017 300 L HA -0.175 4.168 4.340 0.005 0.000 0.208 300 L C 2.491 179.388 176.870 0.046 0.000 1.073 300 L CA 1.330 56.190 54.840 0.033 0.000 0.745 300 L CB -0.499 41.584 42.059 0.041 0.000 0.894 300 L HN 0.377 nan 8.230 nan 0.000 0.432 301 I N -0.197 120.417 120.570 0.072 0.000 2.226 301 I HA -0.284 3.889 4.170 0.005 0.000 0.245 301 I C 2.799 178.985 176.117 0.114 0.000 1.100 301 I CA 1.153 62.515 61.300 0.103 0.000 1.374 301 I CB -0.513 37.572 38.000 0.141 0.000 1.057 301 I HN 0.206 nan 8.210 nan 0.000 0.413 302 A N 0.303 123.153 122.820 0.049 0.000 1.933 302 A HA -0.272 4.051 4.320 0.005 0.000 0.218 302 A C 2.323 179.827 177.584 -0.133 0.000 1.175 302 A CA 2.018 53.954 52.037 -0.169 0.000 0.628 302 A CB -0.616 18.216 19.000 -0.281 0.000 0.814 302 A HN 0.517 nan 8.150 nan 0.000 0.444 303 E N -0.487 119.677 120.200 -0.060 0.000 2.072 303 E HA -0.229 4.124 4.350 0.005 0.000 0.191 303 E C 2.156 178.742 176.600 -0.023 0.000 0.985 303 E CA 1.279 57.653 56.400 -0.044 0.000 0.801 303 E CB -0.128 29.558 29.700 -0.023 0.000 0.750 303 E HN 0.765 nan 8.360 nan 0.000 0.452 304 Q N -0.383 119.416 119.800 -0.001 0.000 2.079 304 Q HA 0.073 4.415 4.340 0.005 0.000 0.200 304 Q C 0.542 176.536 176.000 -0.010 0.000 0.974 304 Q CA 0.780 56.585 55.803 0.003 0.000 0.840 304 Q CB 0.227 28.978 28.738 0.021 0.000 0.898 304 Q HN 0.345 nan 8.270 nan 0.000 0.430 305 G N -0.564 108.240 108.800 0.007 0.000 2.895 305 G HA2 -0.212 3.751 3.960 0.005 0.000 0.686 305 G HA3 -0.212 3.751 3.960 0.005 0.000 0.686 305 G C -0.002 174.832 174.900 -0.110 0.000 1.108 305 G CA -0.477 44.635 45.100 0.020 0.000 0.761 305 G HN 0.174 nan 8.290 nan 0.000 0.611 306 L N 1.102 122.194 121.223 -0.218 0.000 2.013 306 L HA -0.167 4.176 4.340 0.005 0.000 0.212 306 L C 3.125 179.282 176.870 -1.189 0.000 1.073 306 L CA 2.431 56.779 54.840 -0.820 0.000 0.753 306 L CB -0.628 40.750 42.059 -1.135 0.000 0.890 306 L HN 0.737 nan 8.230 nan 0.000 0.432 307 E N -0.313 119.426 120.200 -0.768 0.000 2.085 307 E HA -0.208 4.145 4.350 0.005 0.000 0.194 307 E C 1.874 178.383 176.600 -0.152 0.000 0.994 307 E CA 1.331 57.502 56.400 -0.382 0.000 0.801 307 E CB -0.602 29.040 29.700 -0.097 0.000 0.743 307 E HN 0.557 nan 8.360 nan 0.000 0.453 308 N N -0.096 118.524 118.700 -0.134 0.000 2.188 308 N HA -0.075 4.668 4.740 0.005 0.000 0.184 308 N C 1.999 177.504 175.510 -0.008 0.000 1.018 308 N CA 1.412 54.438 53.050 -0.040 0.000 0.858 308 N CB -0.716 37.753 38.487 -0.030 0.000 0.989 308 N HN 0.345 nan 8.380 nan 0.000 0.426 309 C N 0.094 119.351 119.300 -0.073 0.000 2.429 309 C HA -0.065 4.398 4.460 0.005 0.000 0.277 309 C C 2.511 177.675 174.990 0.291 0.000 1.262 309 C CA -0.027 59.033 59.018 0.070 0.000 1.733 309 C CB -1.169 26.565 27.740 -0.010 0.000 2.010 309 C HN 0.547 nan 8.230 nan 0.000 0.483 310 W N 1.101 122.467 121.300 0.109 0.000 2.358 310 W HA -0.064 4.599 4.660 0.005 0.000 0.303 310 W C 2.667 179.244 176.519 0.096 0.000 1.208 310 W CA 0.892 58.280 57.345 0.072 0.000 1.274 310 W CB -1.428 28.033 29.460 0.002 0.000 1.138 310 W HN 0.393 nan 8.180 nan 0.000 0.515 311 R N 1.391 122.056 120.500 0.276 0.000 2.083 311 R HA -0.228 4.115 4.340 0.005 0.000 0.237 311 R C 2.418 178.787 176.300 0.115 0.000 1.137 311 R CA 2.617 58.814 56.100 0.162 0.000 0.951 311 R CB -0.273 30.087 30.300 0.101 0.000 0.851 311 R HN 0.110 nan 8.270 nan 0.000 0.434 312 R N -1.043 119.514 120.500 0.095 0.000 2.120 312 R HA -0.095 4.248 4.340 0.005 0.000 0.234 312 R C 1.704 177.976 176.300 -0.048 0.000 1.123 312 R CA 2.067 58.164 56.100 -0.004 0.000 0.975 312 R CB -0.980 29.284 30.300 -0.059 0.000 0.866 312 R HN 0.411 nan 8.270 nan 0.000 0.446 313 H N 0.274 119.381 119.070 0.061 0.000 2.326 313 H HA 0.161 4.720 4.556 0.005 0.000 0.301 313 H C 1.973 177.307 175.328 0.011 0.000 1.081 313 H CA 1.885 57.960 56.048 0.045 0.000 1.334 313 H CB 0.026 29.832 29.762 0.072 0.000 1.385 313 H HN 0.151 nan 8.280 nan 0.000 0.504 314 R N 0.637 121.220 120.500 0.138 0.000 2.091 314 R HA -0.142 4.201 4.340 0.005 0.000 0.238 314 R C 2.071 178.375 176.300 0.006 0.000 1.136 314 R CA 1.616 57.743 56.100 0.043 0.000 0.959 314 R CB -0.139 30.189 30.300 0.046 0.000 0.856 314 R HN 0.533 nan 8.270 nan 0.000 0.437 315 E N 0.449 120.660 120.200 0.018 0.000 2.051 315 E HA -0.163 4.190 4.350 0.005 0.000 0.192 315 E C 2.101 178.703 176.600 0.004 0.000 0.991 315 E CA 1.155 57.555 56.400 0.001 0.000 0.799 315 E CB -0.114 29.580 29.700 -0.010 0.000 0.748 315 E HN 0.352 nan 8.360 nan 0.000 0.449 316 A N 0.868 123.683 122.820 -0.009 0.000 1.877 316 A HA -0.185 4.138 4.320 0.005 0.000 0.216 316 A C 2.394 179.999 177.584 0.034 0.000 1.186 316 A CA 1.963 54.010 52.037 0.017 0.000 0.620 316 A CB -0.942 18.039 19.000 -0.032 0.000 0.822 316 A HN 0.186 nan 8.150 nan 0.000 0.443 317 T N 0.391 114.921 114.554 -0.040 0.000 2.746 317 T HA -0.046 4.307 4.350 0.005 0.000 0.267 317 T C 2.219 176.743 174.700 -0.293 0.000 1.039 317 T CA 1.627 63.612 62.100 -0.191 0.000 1.142 317 T CB -0.498 68.217 68.868 -0.256 0.000 0.866 317 T HN 0.612 nan 8.240 nan 0.000 0.444 318 A N 1.094 123.825 122.820 -0.149 0.000 1.908 318 A HA -0.216 4.107 4.320 0.005 0.000 0.218 318 A C 2.053 179.680 177.584 0.071 0.000 1.181 318 A CA 2.310 54.314 52.037 -0.055 0.000 0.627 318 A CB -0.980 18.015 19.000 -0.009 0.000 0.818 318 A HN 0.625 nan 8.150 nan 0.000 0.445 319 H N -0.770 118.297 119.070 -0.004 0.000 2.353 319 H HA -0.077 4.482 4.556 0.005 0.000 0.300 319 H C 1.796 177.206 175.328 0.137 0.000 1.090 319 H CA 1.755 57.825 56.048 0.037 0.000 1.327 319 H CB -0.278 29.509 29.762 0.041 0.000 1.383 319 H HN 0.322 nan 8.280 nan 0.000 0.508 320 L N 0.065 121.377 121.223 0.149 0.000 2.012 320 L HA -0.202 4.141 4.340 0.005 0.000 0.210 320 L C 2.112 179.163 176.870 0.302 0.000 1.073 320 L CA 2.048 57.002 54.840 0.190 0.000 0.748 320 L CB -0.916 41.266 42.059 0.205 0.000 0.891 320 L HN 0.475 nan 8.230 nan 0.000 0.431 321 H N -0.897 118.277 119.070 0.173 0.000 2.352 321 H HA -0.194 4.365 4.556 0.005 0.000 0.299 321 H C 2.176 177.630 175.328 0.210 0.000 1.097 321 H CA 1.290 57.528 56.048 0.317 0.000 1.311 321 H CB 0.116 30.016 29.762 0.230 0.000 1.377 321 H HN 0.359 nan 8.280 nan 0.000 0.504 322 K N 0.226 120.738 120.400 0.187 0.000 2.032 322 K HA -0.189 4.134 4.320 0.005 0.000 0.209 322 K C 2.038 178.607 176.600 -0.052 0.000 1.048 322 K CA 1.319 57.618 56.287 0.021 0.000 0.927 322 K CB -0.005 32.446 32.500 -0.081 0.000 0.712 322 K HN 0.416 nan 8.250 nan 0.000 0.441 323 H N 0.586 119.611 119.070 -0.074 0.000 2.319 323 H HA -0.127 4.432 4.556 0.005 0.000 0.299 323 H C 2.245 177.526 175.328 -0.078 0.000 1.092 323 H CA 1.603 57.588 56.048 -0.105 0.000 1.302 323 H CB -0.184 29.481 29.762 -0.161 0.000 1.373 323 H HN 0.187 nan 8.280 nan 0.000 0.497 324 L N 0.498 121.761 121.223 0.065 0.000 2.046 324 L HA -0.209 4.134 4.340 0.005 0.000 0.208 324 L C 2.732 179.528 176.870 -0.123 0.000 1.077 324 L CA 1.139 55.922 54.840 -0.096 0.000 0.747 324 L CB -0.426 41.474 42.059 -0.264 0.000 0.896 324 L HN 0.240 nan 8.230 nan 0.000 0.432 325 Q N -0.010 119.775 119.800 -0.026 0.000 2.050 325 Q HA -0.243 4.100 4.340 0.005 0.000 0.202 325 Q C 2.118 178.113 176.000 -0.009 0.000 0.980 325 Q CA 1.713 57.524 55.803 0.013 0.000 0.840 325 Q CB -0.117 28.686 28.738 0.110 0.000 0.898 325 Q HN 0.510 nan 8.270 nan 0.000 0.424 326 E N 0.484 120.680 120.200 -0.006 0.000 2.204 326 E HA -0.160 4.193 4.350 0.005 0.000 0.195 326 E C 1.758 178.348 176.600 -0.017 0.000 0.990 326 E CA 1.165 57.558 56.400 -0.012 0.000 0.821 326 E CB -0.094 29.594 29.700 -0.020 0.000 0.750 326 E HN 0.493 nan 8.360 nan 0.000 0.477 327 M N -2.341 117.240 119.600 -0.031 0.000 2.494 327 M HA 0.313 4.796 4.480 0.005 0.000 0.232 327 M C 1.065 177.326 176.300 -0.064 0.000 1.137 327 M CA 0.983 56.252 55.300 -0.051 0.000 1.012 327 M CB 0.683 33.241 32.600 -0.071 0.000 1.567 327 M HN 0.077 nan 8.290 nan 0.000 0.486 328 G N 1.823 110.587 108.800 -0.061 0.000 2.176 328 G HA2 -0.201 3.762 3.960 0.005 0.000 0.253 328 G HA3 -0.201 3.762 3.960 0.005 0.000 0.253 328 G C -0.136 174.711 174.900 -0.088 0.000 0.979 328 G CA 0.098 45.164 45.100 -0.056 0.000 0.641 328 G HN 0.502 nan 8.290 nan 0.000 0.530 329 L N 0.603 121.738 121.223 -0.146 0.000 2.371 329 L HA 0.499 4.842 4.340 0.005 0.000 0.272 329 L C 0.335 177.027 176.870 -0.297 0.000 1.124 329 L CA -0.539 54.175 54.840 -0.210 0.000 0.816 329 L CB 0.860 42.766 42.059 -0.255 0.000 1.129 329 L HN -0.092 nan 8.230 nan 0.000 0.448 330 K N 2.635 122.882 120.400 -0.255 0.000 2.164 330 K HA 0.459 4.782 4.320 0.005 0.000 0.258 330 K C -0.797 175.632 176.600 -0.285 0.000 0.951 330 K CA -0.597 55.562 56.287 -0.213 0.000 0.844 330 K CB 1.487 33.951 32.500 -0.060 0.000 1.099 330 K HN 0.149 nan 8.250 nan 0.000 0.435 331 F N 1.735 121.655 119.950 -0.051 0.000 2.427 331 F HA 0.120 4.650 4.527 0.005 0.000 0.352 331 F C 1.755 177.565 175.800 0.017 0.000 1.100 331 F CA -0.504 57.468 58.000 -0.046 0.000 1.191 331 F CB 0.268 39.201 39.000 -0.112 0.000 1.128 331 F HN 0.575 nan 8.300 nan 0.000 0.533 332 F N 2.726 122.723 119.950 0.078 0.000 2.171 332 F HA -0.027 4.503 4.527 0.005 0.000 0.300 332 F C 0.738 176.562 175.800 0.041 0.000 1.090 332 F CA 0.893 58.911 58.000 0.031 0.000 1.293 332 F CB 0.083 39.080 39.000 -0.004 0.000 1.013 332 F HN 0.018 nan 8.300 nan 0.000 0.486 333 V N 1.840 121.811 119.914 0.095 0.000 2.385 333 V HA 0.059 4.182 4.120 0.005 0.000 0.269 333 V C 0.954 177.018 176.094 -0.050 0.000 1.043 333 V CA -0.309 61.972 62.300 -0.031 0.000 0.906 333 V CB 0.999 32.853 31.823 0.052 0.000 0.995 333 V HN 0.056 nan 8.190 nan 0.000 0.467 334 K N 1.881 122.220 120.400 -0.102 0.000 2.062 334 K HA -0.042 4.281 4.320 0.005 0.000 0.205 334 K C 0.752 177.307 176.600 -0.076 0.000 1.051 334 K CA 0.782 57.024 56.287 -0.075 0.000 0.941 334 K CB -0.112 32.337 32.500 -0.086 0.000 0.719 334 K HN 0.875 nan 8.250 nan 0.000 0.440 335 D N 0.178 120.532 120.400 -0.076 0.000 2.325 335 D HA 0.149 4.792 4.640 0.005 0.000 0.251 335 D C -2.069 174.161 176.300 -0.117 0.000 1.196 335 D CA -2.547 51.405 54.000 -0.080 0.000 0.866 335 D CB 1.621 42.387 40.800 -0.057 0.000 1.101 335 D HN -0.077 nan 8.370 nan 0.000 0.476 336 P HA -0.108 nan 4.420 nan 0.000 0.218 336 P C 0.876 178.100 177.300 -0.126 0.000 1.148 336 P CA 0.811 63.811 63.100 -0.166 0.000 0.822 336 P CB 0.373 31.981 31.700 -0.154 0.000 0.784 337 E N -0.310 119.822 120.200 -0.114 0.000 2.338 337 E HA -0.107 4.246 4.350 0.005 0.000 0.197 337 E C 1.696 178.206 176.600 -0.149 0.000 1.007 337 E CA 0.856 57.186 56.400 -0.116 0.000 0.849 337 E CB -0.501 29.135 29.700 -0.107 0.000 0.774 337 E HN 0.491 nan 8.360 nan 0.000 0.506 338 I N -2.327 118.143 120.570 -0.166 0.000 3.904 338 I HA 0.207 4.380 4.170 0.005 0.000 0.333 338 I C 0.280 176.332 176.117 -0.109 0.000 1.361 338 I CA -0.437 60.752 61.300 -0.186 0.000 1.116 338 I CB 0.283 38.113 38.000 -0.282 0.000 1.028 338 I HN -0.320 nan 8.210 nan 0.000 0.398 339 R N 1.931 122.381 120.500 -0.083 0.000 2.316 339 R HA 0.343 4.686 4.340 0.005 0.000 0.314 339 R C -0.527 175.763 176.300 -0.017 0.000 1.069 339 R CA -0.814 55.274 56.100 -0.020 0.000 0.959 339 R CB 1.163 31.463 30.300 -0.001 0.000 0.987 339 R HN 0.253 nan 8.270 nan 0.000 0.446 340 L N 7.169 128.386 121.223 -0.011 0.000 2.500 340 L HA 0.146 4.489 4.340 0.005 0.000 0.272 340 L C -1.818 175.046 176.870 -0.011 0.000 1.149 340 L CA -1.523 53.285 54.840 -0.054 0.000 0.897 340 L CB 0.937 42.964 42.059 -0.054 0.000 1.178 340 L HN 0.493 nan 8.230 nan 0.000 0.473 341 P HA -0.148 nan 4.420 nan 0.000 0.216 341 P C 1.356 178.679 177.300 0.038 0.000 1.150 341 P CA 1.892 64.979 63.100 -0.021 0.000 0.837 341 P CB -0.055 31.630 31.700 -0.025 0.000 0.786 342 T N -3.316 111.251 114.554 0.021 0.000 2.812 342 T HA 0.021 4.374 4.350 0.005 0.000 0.264 342 T C 0.851 175.597 174.700 0.078 0.000 1.042 342 T CA 0.820 62.961 62.100 0.067 0.000 1.140 342 T CB -0.565 68.303 68.868 0.000 0.000 0.870 342 T HN -0.021 nan 8.240 nan 0.000 0.445 343 I N 1.691 122.298 120.570 0.061 0.000 2.468 343 I HA 0.314 4.487 4.170 0.005 0.000 0.285 343 I C -0.863 175.317 176.117 0.104 0.000 1.039 343 I CA -0.723 60.623 61.300 0.076 0.000 1.074 343 I CB 2.321 40.355 38.000 0.057 0.000 1.228 343 I HN 0.000 nan 8.210 nan 0.000 0.436 344 T N 3.572 118.211 114.554 0.142 0.000 2.799 344 T HA 0.364 4.717 4.350 0.005 0.000 0.286 344 T C 0.193 174.959 174.700 0.110 0.000 0.973 344 T CA -0.507 61.710 62.100 0.196 0.000 1.035 344 T CB 1.083 70.146 68.868 0.325 0.000 0.932 344 T HN 0.624 nan 8.240 nan 0.000 0.469 345 T N 0.607 115.231 114.554 0.116 0.000 2.749 345 T HA 0.609 4.962 4.350 0.005 0.000 0.287 345 T C -0.221 174.523 174.700 0.074 0.000 0.970 345 T CA -0.765 61.356 62.100 0.035 0.000 0.980 345 T CB 0.685 69.548 68.868 -0.009 0.000 0.924 345 T HN 0.275 nan 8.240 nan 0.000 0.456 346 V N 3.690 123.583 119.914 -0.035 0.000 2.417 346 V HA 0.340 4.463 4.120 0.005 0.000 0.291 346 V C 0.701 176.760 176.094 -0.059 0.000 1.024 346 V CA -0.865 61.377 62.300 -0.097 0.000 0.861 346 V CB 1.632 33.355 31.823 -0.165 0.000 0.985 346 V HN 1.077 nan 8.190 nan 0.000 0.436 347 T N 4.377 118.934 114.554 0.005 0.000 2.902 347 T HA 0.138 4.491 4.350 0.005 0.000 0.301 347 T C 0.326 175.017 174.700 -0.015 0.000 1.012 347 T CA -0.053 62.075 62.100 0.045 0.000 1.151 347 T CB 0.689 69.610 68.868 0.087 0.000 0.946 347 T HN 0.414 nan 8.240 nan 0.000 0.542 348 V N 8.089 127.998 119.914 -0.008 0.000 2.557 348 V HA 0.078 4.201 4.120 0.005 0.000 0.301 348 V C -1.340 174.789 176.094 0.058 0.000 1.026 348 V CA -1.241 61.073 62.300 0.024 0.000 1.137 348 V CB -0.265 31.605 31.823 0.078 0.000 0.917 348 V HN 0.773 nan 8.190 nan 0.000 0.484 349 P HA 0.174 nan 4.420 nan 0.000 0.268 349 P C -0.287 177.161 177.300 0.246 0.000 1.204 349 P CA -0.155 63.014 63.100 0.115 0.000 0.768 349 P CB 0.659 32.380 31.700 0.034 0.000 0.842 350 A N 2.573 125.493 122.820 0.167 0.000 2.540 350 A HA 0.412 4.735 4.320 0.005 0.000 0.239 350 A C 1.540 179.175 177.584 0.086 0.000 1.061 350 A CA 0.769 52.874 52.037 0.114 0.000 0.758 350 A CB -1.202 17.834 19.000 0.059 0.000 0.991 350 A HN 0.917 nan 8.150 nan 0.000 0.502 351 G N 0.626 109.440 108.800 0.023 0.000 2.217 351 G HA2 -0.251 3.712 3.960 0.005 0.000 0.246 351 G HA3 -0.251 3.712 3.960 0.005 0.000 0.246 351 G C 0.053 174.847 174.900 -0.177 0.000 0.990 351 G CA 0.612 45.645 45.100 -0.111 0.000 0.627 351 G HN 0.823 nan 8.290 nan 0.000 0.522 352 Y N 0.549 120.861 120.300 0.020 0.000 2.376 352 Y HA 0.634 5.187 4.550 0.005 0.000 0.325 352 Y C 0.544 176.470 175.900 0.043 0.000 1.199 352 Y CA -0.925 57.188 58.100 0.022 0.000 1.206 352 Y CB 1.062 39.536 38.460 0.023 0.000 1.229 352 Y HN 0.090 nan 8.280 nan 0.000 0.480 353 N N 3.099 121.915 118.700 0.193 0.000 2.420 353 N HA -0.024 4.719 4.740 0.005 0.000 0.249 353 N C 0.732 176.289 175.510 0.078 0.000 1.033 353 N CA -0.630 52.466 53.050 0.076 0.000 0.944 353 N CB 0.371 38.847 38.487 -0.017 0.000 1.113 353 N HN 0.926 nan 8.380 nan 0.000 0.502 354 W N 5.220 126.562 121.300 0.070 0.000 2.331 354 W HA -0.171 4.492 4.660 0.004 0.000 0.291 354 W C 0.755 177.297 176.519 0.038 0.000 1.214 354 W CA 0.319 57.685 57.345 0.035 0.000 1.228 354 W CB -0.472 28.994 29.460 0.010 0.000 1.135 354 W HN 0.488 nan 8.180 nan 0.000 0.537 355 R N 0.835 120.826 120.500 -0.848 0.000 2.096 355 R HA -0.147 4.196 4.340 0.005 0.000 0.235 355 R C 1.844 178.008 176.300 -0.227 0.000 1.127 355 R CA 2.009 57.658 56.100 -0.752 0.000 0.968 355 R CB -0.514 29.273 30.300 -0.854 0.000 0.861 355 R HN 0.074 nan 8.270 nan 0.000 0.440 356 D N 0.720 121.052 120.400 -0.113 0.000 2.117 356 D HA -0.142 4.501 4.640 0.005 0.000 0.197 356 D C 1.911 178.281 176.300 0.118 0.000 0.987 356 D CA 1.138 55.158 54.000 0.035 0.000 0.829 356 D CB -0.148 40.698 40.800 0.077 0.000 0.961 356 D HN 0.233 nan 8.370 nan 0.000 0.460 357 I N 0.419 121.046 120.570 0.095 0.000 2.163 357 I HA -0.223 3.950 4.170 0.005 0.000 0.240 357 I C 2.454 178.666 176.117 0.159 0.000 1.081 357 I CA 0.616 61.974 61.300 0.096 0.000 1.353 357 I CB -0.240 37.772 38.000 0.020 0.000 1.054 357 I HN -0.115 nan 8.210 nan 0.000 0.407 358 V N 1.032 121.044 119.914 0.164 0.000 2.287 358 V HA -0.295 3.828 4.120 0.005 0.000 0.248 358 V C 2.674 178.860 176.094 0.153 0.000 1.053 358 V CA 2.375 64.781 62.300 0.176 0.000 1.027 358 V CB -0.894 31.078 31.823 0.247 0.000 0.646 358 V HN 0.622 nan 8.190 nan 0.000 0.447 359 S N -1.016 114.757 115.700 0.121 0.000 2.406 359 S HA -0.236 4.237 4.470 0.005 0.000 0.228 359 S C 1.992 176.697 174.600 0.174 0.000 1.020 359 S CA 1.428 59.693 58.200 0.107 0.000 0.965 359 S CB -0.743 62.490 63.200 0.056 0.000 0.798 359 S HN 0.603 nan 8.310 nan 0.000 0.488 360 Y N 2.487 122.879 120.300 0.153 0.000 2.145 360 Y HA -0.093 4.460 4.550 0.005 0.000 0.286 360 Y C 2.434 178.535 175.900 0.334 0.000 1.145 360 Y CA 1.636 59.898 58.100 0.269 0.000 1.148 360 Y CB -0.568 38.002 38.460 0.184 0.000 0.981 360 Y HN 0.141 nan 8.280 nan 0.000 0.507 361 V N -0.014 120.156 119.914 0.427 0.000 2.332 361 V HA -0.307 3.816 4.120 0.005 0.000 0.248 361 V C 2.317 178.576 176.094 0.276 0.000 1.055 361 V CA 1.851 64.365 62.300 0.358 0.000 1.038 361 V CB -0.942 30.996 31.823 0.191 0.000 0.651 361 V HN 0.450 nan 8.190 nan 0.000 0.450 362 L N 0.294 121.620 121.223 0.173 0.000 1.994 362 L HA -0.156 4.187 4.340 0.005 0.000 0.208 362 L C 2.148 179.034 176.870 0.027 0.000 1.071 362 L CA 2.170 57.069 54.840 0.098 0.000 0.745 362 L CB -0.760 41.340 42.059 0.069 0.000 0.892 362 L HN 0.293 nan 8.230 nan 0.000 0.431 363 D N -1.556 118.819 120.400 -0.043 0.000 2.117 363 D HA -0.147 4.496 4.640 0.005 0.000 0.198 363 D C 2.033 178.078 176.300 -0.424 0.000 0.982 363 D CA 1.417 55.274 54.000 -0.239 0.000 0.828 363 D CB -0.208 40.395 40.800 -0.328 0.000 0.967 363 D HN 0.530 nan 8.370 nan 0.000 0.464 364 H N -1.875 117.023 119.070 -0.285 0.000 2.562 364 H HA 0.139 4.698 4.556 0.005 0.000 0.267 364 H C 0.817 175.713 175.328 -0.720 0.000 0.959 364 H CA 0.483 56.219 56.048 -0.519 0.000 1.204 364 H CB 0.456 29.773 29.762 -0.742 0.000 1.430 364 H HN 0.176 nan 8.280 nan 0.000 0.545 365 F N -0.313 119.661 119.950 0.040 0.000 2.798 365 F HA 0.170 4.700 4.527 0.005 0.000 0.328 365 F C 0.857 176.670 175.800 0.022 0.000 1.098 365 F CA -0.107 57.919 58.000 0.043 0.000 1.172 365 F CB 0.755 39.796 39.000 0.068 0.000 1.072 365 F HN -0.260 nan 8.300 nan 0.000 0.555 366 S N 1.526 117.299 115.700 0.122 0.000 3.682 366 S HA -0.201 4.272 4.470 0.005 0.000 0.354 366 S C -0.134 174.530 174.600 0.107 0.000 1.034 366 S CA 0.372 58.620 58.200 0.080 0.000 1.084 366 S CB -2.014 61.213 63.200 0.046 0.000 0.903 366 S HN 0.322 nan 8.310 nan 0.000 0.470 367 I N 1.098 121.749 120.570 0.136 0.000 2.465 367 I HA 0.320 4.493 4.170 0.005 0.000 0.291 367 I C 0.272 176.449 176.117 0.099 0.000 1.014 367 I CA -0.524 60.842 61.300 0.111 0.000 1.093 367 I CB 1.697 39.760 38.000 0.106 0.000 1.267 367 I HN 0.099 nan 8.210 nan 0.000 0.431 368 E N 7.150 127.401 120.200 0.084 0.000 2.146 368 E HA 0.523 4.876 4.350 0.005 0.000 0.282 368 E C -0.698 175.950 176.600 0.080 0.000 0.989 368 E CA -0.402 56.048 56.400 0.084 0.000 0.799 368 E CB 1.881 31.628 29.700 0.079 0.000 1.088 368 E HN 0.488 nan 8.360 nan 0.000 0.397 369 I N -1.003 119.619 120.570 0.088 0.000 3.294 369 I HA 0.683 4.856 4.170 0.005 0.000 0.311 369 I C -0.123 176.054 176.117 0.100 0.000 1.111 369 I CA -0.909 60.438 61.300 0.079 0.000 0.976 369 I CB 2.114 40.151 38.000 0.062 0.000 1.260 369 I HN 0.448 nan 8.210 nan 0.000 0.474 370 S N 0.181 115.931 115.700 0.082 0.000 2.732 370 S HA 0.848 5.321 4.470 0.005 0.000 0.293 370 S C -0.174 174.434 174.600 0.013 0.000 1.159 370 S CA -0.208 58.047 58.200 0.093 0.000 0.847 370 S CB 1.150 64.385 63.200 0.059 0.000 1.169 370 S HN 1.117 nan 8.310 nan 0.000 0.501 371 G N -0.155 108.584 108.800 -0.103 0.000 2.714 371 G HA2 0.642 4.605 3.960 0.005 0.000 0.197 371 G HA3 0.642 4.605 3.960 0.005 0.000 0.197 371 G C 0.427 175.043 174.900 -0.472 0.000 1.449 371 G CA -0.432 44.295 45.100 -0.622 0.000 1.065 371 G HN 1.091 nan 8.290 nan 0.000 0.575 372 G N -1.787 106.644 108.800 -0.614 0.000 2.532 372 G HA2 0.541 4.504 3.960 0.005 0.000 0.291 372 G HA3 0.541 4.504 3.960 0.005 0.000 0.291 372 G C -1.525 173.213 174.900 -0.269 0.000 1.349 372 G CA -0.324 44.530 45.100 -0.411 0.000 1.038 372 G HN 0.916 nan 8.290 nan 0.000 0.518 373 L N -1.139 119.945 121.223 -0.232 0.000 2.526 373 L HA 0.606 4.949 4.340 0.005 0.000 0.263 373 L C 0.780 177.526 176.870 -0.205 0.000 0.943 373 L CA 1.112 55.844 54.840 -0.179 0.000 0.859 373 L CB 1.265 43.238 42.059 -0.144 0.000 1.313 373 L HN 1.701 nan 8.230 nan 0.000 0.406 374 G N 5.051 113.743 108.800 -0.180 0.000 2.634 374 G HA2 -0.296 3.667 3.960 0.005 0.000 0.318 374 G HA3 -0.296 3.667 3.960 0.005 0.000 0.318 374 G C -1.559 173.260 174.900 -0.136 0.000 1.207 374 G CA 0.372 45.369 45.100 -0.170 0.000 0.987 374 G HN 0.625 nan 8.290 nan 0.000 0.547 375 P HA 0.032 nan 4.420 nan 0.000 0.230 375 P C 1.564 178.798 177.300 -0.110 0.000 1.158 375 P CA 2.616 65.667 63.100 -0.081 0.000 0.769 375 P CB -0.331 31.345 31.700 -0.039 0.000 0.807 376 T N -4.484 109.948 114.554 -0.202 0.000 3.122 376 T HA 0.148 4.501 4.350 0.005 0.000 0.250 376 T C 0.540 175.051 174.700 -0.315 0.000 1.067 376 T CA -0.337 61.566 62.100 -0.329 0.000 0.966 376 T CB -0.605 67.938 68.868 -0.541 0.000 1.002 376 T HN 0.056 nan 8.240 nan 0.000 0.542 377 E N 2.178 122.240 120.200 -0.231 0.000 2.529 377 E HA 0.013 4.366 4.350 0.005 0.000 0.259 377 E C 0.250 176.725 176.600 -0.209 0.000 0.966 377 E CA 0.164 56.431 56.400 -0.222 0.000 0.937 377 E CB 0.241 29.875 29.700 -0.110 0.000 0.923 377 E HN 0.304 nan 8.360 nan 0.000 0.468 378 E N 1.525 121.530 120.200 -0.326 0.000 3.975 378 E HA -0.314 4.039 4.350 0.005 0.000 0.342 378 E C 0.844 177.294 176.600 -0.250 0.000 0.677 378 E CA 1.467 57.735 56.400 -0.221 0.000 1.238 378 E CB -0.842 28.903 29.700 0.074 0.000 1.665 378 E HN 0.613 nan 8.360 nan 0.000 0.429 379 R N 0.274 120.593 120.500 -0.302 0.000 2.225 379 R HA 0.203 4.546 4.340 0.005 0.000 0.194 379 R C 1.224 177.377 176.300 -0.246 0.000 0.957 379 R CA 1.119 57.102 56.100 -0.195 0.000 1.042 379 R CB 0.892 31.104 30.300 -0.147 0.000 1.004 379 R HN 0.159 nan 8.270 nan 0.000 0.509 380 V N -2.120 117.549 119.914 -0.409 0.000 3.130 380 V HA 0.535 4.658 4.120 0.005 0.000 0.310 380 V C -0.882 174.994 176.094 -0.362 0.000 1.158 380 V CA -1.283 60.803 62.300 -0.357 0.000 1.029 380 V CB 2.194 33.730 31.823 -0.478 0.000 1.057 380 V HN -0.099 nan 8.190 nan 0.000 0.436 381 L N 1.665 122.758 121.223 -0.217 0.000 2.331 381 L HA 0.717 5.060 4.340 0.005 0.000 0.275 381 L C 0.058 176.854 176.870 -0.124 0.000 1.022 381 L CA -0.695 54.055 54.840 -0.150 0.000 0.812 381 L CB 1.874 43.892 42.059 -0.067 0.000 1.257 381 L HN 0.659 nan 8.230 nan 0.000 0.435 382 R N 3.272 123.720 120.500 -0.086 0.000 2.480 382 R HA 0.670 5.013 4.340 0.005 0.000 0.306 382 R C -1.213 175.091 176.300 0.007 0.000 0.958 382 R CA -0.585 55.491 56.100 -0.040 0.000 0.861 382 R CB 2.161 32.432 30.300 -0.047 0.000 1.171 382 R HN 0.504 nan 8.270 nan 0.000 0.445 383 I N 1.560 122.148 120.570 0.031 0.000 2.418 383 I HA 0.375 4.548 4.170 0.005 0.000 0.287 383 I C 0.325 176.485 176.117 0.071 0.000 1.008 383 I CA -0.716 60.613 61.300 0.049 0.000 1.104 383 I CB 2.258 40.287 38.000 0.049 0.000 1.264 383 I HN 0.648 nan 8.210 nan 0.000 0.438 384 G N 6.843 115.685 108.800 0.070 0.000 2.372 384 G HA2 0.707 4.670 3.960 0.005 0.000 0.323 384 G HA3 0.707 4.670 3.960 0.005 0.000 0.323 384 G C -0.816 174.135 174.900 0.085 0.000 1.152 384 G CA -0.446 44.702 45.100 0.081 0.000 0.906 384 G HN 0.489 nan 8.290 nan 0.000 0.460 385 L N 3.320 124.604 121.223 0.101 0.000 2.384 385 L HA 0.389 4.732 4.340 0.005 0.000 0.261 385 L C -0.591 176.373 176.870 0.157 0.000 1.024 385 L CA -0.335 54.560 54.840 0.092 0.000 0.899 385 L CB 0.855 42.956 42.059 0.070 0.000 1.243 385 L HN 0.228 nan 8.230 nan 0.000 0.449 386 L N 2.440 123.753 121.223 0.150 0.000 2.319 386 L HA 0.644 4.987 4.340 0.005 0.000 0.281 386 L C 1.201 178.214 176.870 0.238 0.000 1.005 386 L CA -0.472 54.511 54.840 0.238 0.000 0.828 386 L CB 1.447 43.604 42.059 0.163 0.000 1.227 386 L HN 0.702 nan 8.230 nan 0.000 0.415 387 G N 2.132 111.175 108.800 0.405 0.000 2.690 387 G HA2 -0.481 3.482 3.960 0.005 0.000 0.334 387 G HA3 -0.481 3.482 3.960 0.005 0.000 0.334 387 G C 0.679 175.650 174.900 0.117 0.000 1.250 387 G CA 1.320 46.578 45.100 0.263 0.000 0.994 387 G HN 0.742 nan 8.290 nan 0.000 0.549 388 Y N 2.531 122.856 120.300 0.042 0.000 2.173 388 Y HA -0.188 4.365 4.550 0.006 0.000 0.282 388 Y C 2.743 178.644 175.900 0.002 0.000 1.192 388 Y CA 2.888 60.999 58.100 0.018 0.000 1.176 388 Y CB -0.357 38.123 38.460 0.034 0.000 0.969 388 Y HN 0.394 nan 8.280 nan 0.000 0.519 389 N N 0.195 118.911 118.700 0.027 0.000 2.467 389 N HA 0.083 4.826 4.740 0.005 0.000 0.184 389 N C 0.160 175.620 175.510 -0.083 0.000 1.106 389 N CA 0.864 53.881 53.050 -0.055 0.000 0.892 389 N CB -0.269 38.249 38.487 0.051 0.000 0.969 389 N HN 0.316 nan 8.380 nan 0.000 0.454 390 A N 0.991 123.739 122.820 -0.120 0.000 2.990 390 A HA 0.332 4.655 4.320 0.005 0.000 0.282 390 A C 0.431 177.919 177.584 -0.159 0.000 1.688 390 A CA -0.315 51.622 52.037 -0.166 0.000 1.391 390 A CB -0.877 17.883 19.000 -0.401 0.000 1.112 390 A HN 0.192 nan 8.150 nan 0.000 0.588 391 T N -3.000 111.488 114.554 -0.110 0.000 2.906 391 T HA 0.449 4.802 4.350 0.005 0.000 0.295 391 T C 1.018 175.691 174.700 -0.045 0.000 1.075 391 T CA 0.114 62.153 62.100 -0.101 0.000 1.005 391 T CB 1.261 70.049 68.868 -0.133 0.000 1.136 391 T HN 0.097 nan 8.240 nan 0.000 0.498 392 T N 0.601 115.119 114.554 -0.060 0.000 2.684 392 T HA -0.112 4.241 4.350 0.005 0.000 0.267 392 T C 1.645 176.365 174.700 0.034 0.000 1.036 392 T CA 1.875 63.948 62.100 -0.046 0.000 1.148 392 T CB -0.453 68.317 68.868 -0.164 0.000 0.863 392 T HN 0.838 nan 8.240 nan 0.000 0.436 393 E N 0.811 121.007 120.200 -0.008 0.000 2.058 393 E HA -0.222 4.131 4.350 0.005 0.000 0.194 393 E C 2.019 178.625 176.600 0.009 0.000 0.997 393 E CA 1.235 57.638 56.400 0.005 0.000 0.801 393 E CB -0.055 29.634 29.700 -0.018 0.000 0.746 393 E HN 0.331 nan 8.360 nan 0.000 0.450 394 N N 0.146 118.840 118.700 -0.009 0.000 2.188 394 N HA -0.127 4.616 4.740 0.005 0.000 0.184 394 N C 1.926 177.437 175.510 0.002 0.000 1.018 394 N CA 1.015 54.060 53.050 -0.008 0.000 0.858 394 N CB -0.347 38.125 38.487 -0.025 0.000 0.989 394 N HN 0.062 nan 8.380 nan 0.000 0.426 395 V N 2.018 121.957 119.914 0.043 0.000 2.295 395 V HA -0.208 3.915 4.120 0.005 0.000 0.246 395 V C 1.658 177.721 176.094 -0.053 0.000 1.049 395 V CA 1.694 64.027 62.300 0.056 0.000 1.024 395 V CB -0.470 31.483 31.823 0.218 0.000 0.648 395 V HN 0.207 nan 8.190 nan 0.000 0.447 396 D N -0.256 120.155 120.400 0.018 0.000 2.144 396 D HA -0.147 4.496 4.640 0.005 0.000 0.199 396 D C 2.381 178.596 176.300 -0.143 0.000 0.984 396 D CA 1.140 55.089 54.000 -0.085 0.000 0.834 396 D CB -0.266 40.583 40.800 0.082 0.000 0.955 396 D HN 0.414 nan 8.370 nan 0.000 0.465 397 R N 0.346 120.801 120.500 -0.075 0.000 2.073 397 R HA -0.077 4.266 4.340 0.005 0.000 0.234 397 R C 2.382 178.579 176.300 -0.171 0.000 1.134 397 R CA 0.760 56.812 56.100 -0.079 0.000 0.952 397 R CB -0.674 29.621 30.300 -0.010 0.000 0.850 397 R HN 0.072 nan 8.270 nan 0.000 0.433 398 V N 0.848 120.672 119.914 -0.149 0.000 2.548 398 V HA -0.132 3.991 4.120 0.005 0.000 0.249 398 V C 2.176 178.119 176.094 -0.252 0.000 1.055 398 V CA 1.754 63.953 62.300 -0.169 0.000 1.065 398 V CB -0.206 31.566 31.823 -0.084 0.000 0.681 398 V HN 0.410 nan 8.190 nan 0.000 0.462 399 A N -0.548 122.084 122.820 -0.314 0.000 1.877 399 A HA -0.280 4.043 4.320 0.005 0.000 0.216 399 A C 2.237 179.609 177.584 -0.355 0.000 1.186 399 A CA 2.070 53.865 52.037 -0.404 0.000 0.620 399 A CB -0.703 17.772 19.000 -0.876 0.000 0.822 399 A HN 0.682 nan 8.150 nan 0.000 0.443 400 E N -0.113 119.874 120.200 -0.354 0.000 2.058 400 E HA -0.185 4.168 4.350 0.005 0.000 0.194 400 E C 2.177 178.460 176.600 -0.527 0.000 0.997 400 E CA 1.208 57.412 56.400 -0.326 0.000 0.801 400 E CB -0.275 29.287 29.700 -0.230 0.000 0.746 400 E HN 0.527 nan 8.360 nan 0.000 0.450 401 A N 1.011 123.338 122.820 -0.822 0.000 1.902 401 A HA -0.165 4.158 4.320 0.005 0.000 0.217 401 A C 2.236 179.574 177.584 -0.411 0.000 1.181 401 A CA 1.259 52.637 52.037 -1.098 0.000 0.623 401 A CB -0.656 17.834 19.000 -0.850 0.000 0.818 401 A HN 0.312 nan 8.150 nan 0.000 0.443 402 L N -1.230 119.811 121.223 -0.303 0.000 2.056 402 L HA -0.167 4.176 4.340 0.005 0.000 0.207 402 L C 2.883 179.611 176.870 -0.238 0.000 1.078 402 L CA 1.343 56.051 54.840 -0.219 0.000 0.749 402 L CB -0.452 41.492 42.059 -0.192 0.000 0.901 402 L HN 0.347 nan 8.230 nan 0.000 0.433 403 R N -0.164 120.197 120.500 -0.232 0.000 2.091 403 R HA -0.235 4.108 4.340 0.005 0.000 0.238 403 R C 2.217 178.373 176.300 -0.241 0.000 1.136 403 R CA 1.792 57.771 56.100 -0.202 0.000 0.959 403 R CB -0.307 29.901 30.300 -0.154 0.000 0.856 403 R HN 0.413 nan 8.270 nan 0.000 0.437 404 E N 0.373 120.434 120.200 -0.231 0.000 2.072 404 E HA -0.152 4.201 4.350 0.005 0.000 0.191 404 E C 1.955 178.233 176.600 -0.537 0.000 0.985 404 E CA 0.953 57.187 56.400 -0.277 0.000 0.801 404 E CB -0.002 29.761 29.700 0.106 0.000 0.750 404 E HN 0.360 nan 8.360 nan 0.000 0.452 405 A N 1.030 123.576 122.820 -0.457 0.000 1.908 405 A HA -0.190 4.133 4.320 0.005 0.000 0.218 405 A C 2.165 179.474 177.584 -0.457 0.000 1.181 405 A CA 1.280 52.944 52.037 -0.621 0.000 0.627 405 A CB -0.717 18.141 19.000 -0.236 0.000 0.818 405 A HN 0.308 nan 8.150 nan 0.000 0.445 406 L N -0.849 120.147 121.223 -0.378 0.000 2.131 406 L HA -0.208 4.135 4.340 0.005 0.000 0.210 406 L C 2.848 179.668 176.870 -0.084 0.000 1.092 406 L CA 1.097 55.758 54.840 -0.298 0.000 0.759 406 L CB -0.473 41.422 42.059 -0.275 0.000 0.903 406 L HN 0.411 nan 8.230 nan 0.000 0.435 407 Q N -0.676 118.967 119.800 -0.261 0.000 2.123 407 Q HA -0.135 4.208 4.340 0.005 0.000 0.199 407 Q C 1.715 177.631 176.000 -0.140 0.000 0.966 407 Q CA 1.569 57.213 55.803 -0.266 0.000 0.845 407 Q CB -0.028 28.378 28.738 -0.553 0.000 0.907 407 Q HN 0.707 nan 8.270 nan 0.000 0.439 408 H N -2.216 116.733 119.070 -0.201 0.000 2.885 408 H HA 0.193 4.752 4.556 0.005 0.000 0.260 408 H C 0.432 175.679 175.328 -0.135 0.000 0.985 408 H CA -0.788 55.143 56.048 -0.194 0.000 1.210 408 H CB 0.800 30.412 29.762 -0.250 0.000 1.466 408 H HN 0.035 nan 8.280 nan 0.000 0.493 409 C N 3.679 122.958 119.300 -0.035 0.000 2.644 409 C HA 0.147 4.610 4.460 0.005 0.000 0.417 409 C C -1.786 173.282 174.990 0.131 0.000 1.304 409 C CA -1.470 57.605 59.018 0.095 0.000 2.035 409 C CB 0.522 28.351 27.740 0.148 0.000 2.673 409 C HN 0.270 nan 8.230 nan 0.000 0.602 410 P HA 0.164 nan 4.420 nan 0.000 0.264 410 P C -0.678 176.536 177.300 -0.145 0.000 1.193 410 P CA 0.255 63.346 63.100 -0.015 0.000 0.763 410 P CB 0.307 32.005 31.700 -0.003 0.000 0.810 411 K N 3.042 123.282 120.400 -0.268 0.000 2.397 411 K HA 0.334 4.657 4.320 0.005 0.000 0.253 411 K C -0.461 175.975 176.600 -0.274 0.000 0.932 411 K CA -0.624 55.358 56.287 -0.509 0.000 0.795 411 K CB 1.319 33.357 32.500 -0.769 0.000 1.159 411 K HN 0.366 nan 8.250 nan 0.000 0.424 412 N N 0.000 118.564 118.700 -0.227 0.000 1.763 412 N HA 0.000 4.743 4.740 0.005 0.000 0.220 412 N CA 0.000 52.973 53.050 -0.129 0.000 0.885 412 N CB 0.000 38.437 38.487 -0.084 0.000 1.341 412 N HN 0.000 nan 8.380 nan 0.000 0.667