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 1vrm_1_A DATA FIRST_RESID 44 DATA SEQUENCE QYYELRDFAL GTSVRIVVSS QKINPRTIAE AILEDXKRIT YKFSFTDERS DATA SEQUENCE VVKKINDHPN EWVEVDEETY SLIKAACAFA ELTDGAFDPT VGRLLELWGF DATA SEQUENCE TGNYENLRVP SREEIEEALK HTGYKNVLFD DKNXRVXVKN GVKIDLGGIA DATA SEQUENCE KGYALDRARQ IALSFDENAT GFVEAGGDVR IIGPKFGKYP WVIGVKDPRG DATA SEQUENCE DDVIDYIYLK SGAVATSGDY ERYFVVDGVR YHHILDPSTG YPARGVWSVT DATA SEQUENCE IIAEDATTAD ALSTAGFVXA GKDWRKVVLD FPNXGAHLLI VLEGGAIERS DATA SEQUENCE ETFKLFERE 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 175.929 176.000 -0.119 0.000 1.003 44 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 44 Q CB 0.000 28.835 28.738 0.162 0.000 1.108 45 Y N 1.087 121.486 120.300 0.165 0.000 2.323 45 Y HA 0.471 5.103 4.550 0.137 0.000 0.331 45 Y C -0.656 175.320 175.900 0.127 0.000 1.092 45 Y CA -0.408 57.767 58.100 0.126 0.000 1.150 45 Y CB 1.274 39.801 38.460 0.111 0.000 1.200 45 Y HN 0.604 nan 8.280 nan 0.000 0.472 46 Y N 2.904 123.262 120.300 0.097 0.000 2.334 46 Y HA 0.406 4.866 4.550 -0.151 0.000 0.328 46 Y C -0.511 175.388 175.900 -0.002 0.000 1.130 46 Y CA -1.211 56.908 58.100 0.032 0.000 1.163 46 Y CB 1.059 39.509 38.460 -0.018 0.000 1.207 46 Y HN 0.668 nan 8.280 nan 0.000 0.471 47 E N 5.648 125.405 120.200 -0.738 0.000 2.210 47 E HA 0.490 4.799 4.350 -0.069 0.000 0.266 47 E C -2.292 173.748 176.600 -0.934 0.000 0.883 47 E CA -1.012 54.987 56.400 -0.669 0.000 0.761 47 E CB 1.349 30.846 29.700 -0.337 0.000 1.156 47 E HN 0.659 nan 8.360 nan 0.000 0.412 48 L N 4.728 125.585 121.223 -0.610 0.000 2.349 48 L HA 0.512 4.810 4.340 -0.069 0.000 0.278 48 L C -1.242 175.484 176.870 -0.240 0.000 0.996 48 L CA -0.288 54.336 54.840 -0.361 0.000 0.825 48 L CB 1.248 43.212 42.059 -0.158 0.000 1.243 48 L HN 0.556 nan 8.230 nan 0.000 0.412 49 R N 3.618 124.000 120.500 -0.197 0.000 2.589 49 R HA 0.649 4.947 4.340 -0.069 0.000 0.293 49 R C -1.158 175.016 176.300 -0.210 0.000 0.963 49 R CA -0.816 55.158 56.100 -0.210 0.000 0.905 49 R CB 2.038 32.214 30.300 -0.207 0.000 1.144 49 R HN 0.639 nan 8.270 nan 0.000 0.459 50 D N 0.830 121.042 120.400 -0.313 0.000 2.970 50 D HA 0.333 4.931 4.640 -0.069 0.000 0.344 50 D C -1.479 174.466 176.300 -0.591 0.000 1.365 50 D CA -0.433 53.398 54.000 -0.283 0.000 0.910 50 D CB 1.324 42.089 40.800 -0.058 0.000 1.445 50 D HN 0.178 nan 8.370 nan 0.000 0.532 51 F N 0.570 120.525 119.950 0.007 0.000 2.493 51 F HA 0.760 5.249 4.527 -0.063 0.000 0.329 51 F C 0.468 176.268 175.800 -0.001 0.000 1.126 51 F CA -0.263 57.742 58.000 0.008 0.000 0.937 51 F CB 2.053 41.066 39.000 0.020 0.000 1.146 51 F HN 0.430 nan 8.300 nan 0.000 0.442 52 A N 1.789 124.670 122.820 0.101 0.000 2.586 52 A HA 0.711 4.990 4.320 -0.069 0.000 0.290 52 A C -0.374 177.218 177.584 0.013 0.000 1.086 52 A CA -0.887 51.164 52.037 0.023 0.000 0.665 52 A CB 0.816 19.803 19.000 -0.020 0.000 1.279 52 A HN 0.806 nan 8.150 nan 0.000 0.423 53 L N -0.363 120.844 121.223 -0.027 0.000 3.843 53 L HA -0.259 4.040 4.340 -0.069 0.000 0.411 53 L C 1.339 178.222 176.870 0.021 0.000 1.205 53 L CA 0.904 55.744 54.840 -0.001 0.000 0.945 53 L CB -1.823 40.241 42.059 0.009 0.000 1.929 53 L HN 2.551 nan 8.230 nan 0.000 0.934 54 G N -1.470 107.350 108.800 0.034 0.000 2.179 54 G HA2 -0.299 3.620 3.960 -0.069 0.000 0.257 54 G HA3 -0.299 3.620 3.960 -0.069 0.000 0.257 54 G C 0.216 175.158 174.900 0.070 0.000 1.010 54 G CA 1.141 46.272 45.100 0.051 0.000 0.736 54 G HN 0.668 nan 8.290 nan 0.000 0.513 55 T N -1.515 113.099 114.554 0.100 0.000 2.626 55 T HA 0.688 4.997 4.350 -0.069 0.000 0.299 55 T C 0.146 174.944 174.700 0.162 0.000 1.181 55 T CA 0.767 62.937 62.100 0.116 0.000 1.053 55 T CB 0.943 69.838 68.868 0.046 0.000 1.566 55 T HN 1.211 nan 8.240 nan 0.000 0.486 56 S N 0.864 116.603 115.700 0.065 0.000 2.578 56 S HA 0.755 5.183 4.470 -0.069 0.000 0.283 56 S C -0.108 174.393 174.600 -0.164 0.000 1.195 56 S CA -0.465 57.622 58.200 -0.188 0.000 1.050 56 S CB 0.992 64.054 63.200 -0.231 0.000 1.012 56 S HN 1.163 nan 8.310 nan 0.000 0.511 57 V N -0.197 119.571 119.914 -0.243 0.000 2.914 57 V HA 0.832 4.911 4.120 -0.069 0.000 0.314 57 V C -0.581 175.403 176.094 -0.183 0.000 1.084 57 V CA -1.153 61.052 62.300 -0.158 0.000 0.963 57 V CB 1.746 33.499 31.823 -0.115 0.000 1.025 57 V HN 1.149 nan 8.190 nan 0.000 0.432 58 R N 2.715 123.132 120.500 -0.138 0.000 2.533 58 R HA 0.762 5.060 4.340 -0.069 0.000 0.288 58 R C -2.004 174.163 176.300 -0.222 0.000 1.039 58 R CA -0.697 55.305 56.100 -0.164 0.000 0.909 58 R CB 1.969 32.213 30.300 -0.094 0.000 1.195 58 R HN 0.916 nan 8.270 nan 0.000 0.438 59 I N 4.609 125.008 120.570 -0.284 0.000 2.418 59 I HA 0.365 4.493 4.170 -0.069 0.000 0.287 59 I C -0.867 174.987 176.117 -0.439 0.000 1.008 59 I CA -0.959 60.149 61.300 -0.320 0.000 1.104 59 I CB 2.209 40.100 38.000 -0.182 0.000 1.264 59 I HN 0.240 nan 8.210 nan 0.000 0.438 60 V N 7.290 126.809 119.914 -0.659 0.000 2.443 60 V HA 0.556 4.635 4.120 -0.069 0.000 0.293 60 V C -0.464 175.439 176.094 -0.319 0.000 1.021 60 V CA -0.561 61.362 62.300 -0.628 0.000 0.848 60 V CB 2.121 33.209 31.823 -1.225 0.000 0.998 60 V HN 0.425 nan 8.190 nan 0.000 0.424 61 V N 3.250 123.185 119.914 0.036 0.000 2.888 61 V HA 0.686 4.764 4.120 -0.069 0.000 0.309 61 V C -0.410 175.793 176.094 0.183 0.000 1.114 61 V CA -0.441 61.941 62.300 0.137 0.000 0.940 61 V CB 2.401 34.255 31.823 0.051 0.000 1.021 61 V HN 0.795 nan 8.190 nan 0.000 0.426 62 S N 2.399 118.145 115.700 0.077 0.000 2.521 62 S HA 0.850 5.279 4.470 -0.069 0.000 0.295 62 S C -0.882 173.680 174.600 -0.063 0.000 1.098 62 S CA -0.266 57.825 58.200 -0.181 0.000 0.999 62 S CB 1.674 64.453 63.200 -0.703 0.000 1.034 62 S HN 1.071 nan 8.310 nan 0.000 0.483 63 S N 2.926 118.587 115.700 -0.066 0.000 2.543 63 S HA 0.383 4.811 4.470 -0.069 0.000 0.271 63 S C -0.255 174.324 174.600 -0.036 0.000 1.148 63 S CA -0.507 57.675 58.200 -0.030 0.000 0.914 63 S CB 1.725 64.914 63.200 -0.019 0.000 1.096 63 S HN 0.809 nan 8.310 nan 0.000 0.471 64 Q N 2.088 121.878 119.800 -0.016 0.000 2.319 64 Q HA 0.175 4.473 4.340 -0.069 0.000 0.202 64 Q C 1.433 177.430 176.000 -0.005 0.000 0.896 64 Q CA 0.068 55.863 55.803 -0.013 0.000 0.942 64 Q CB 0.290 29.025 28.738 -0.004 0.000 1.083 64 Q HN 0.655 nan 8.270 nan 0.000 0.510 65 K N -0.032 120.371 120.400 0.005 0.000 2.214 65 K HA 0.086 4.364 4.320 -0.069 0.000 0.201 65 K C 0.260 176.869 176.600 0.016 0.000 1.049 65 K CA 0.582 56.880 56.287 0.018 0.000 0.978 65 K CB 0.809 33.332 32.500 0.039 0.000 0.842 65 K HN -0.028 nan 8.250 nan 0.000 0.474 66 I N 2.165 122.736 120.570 0.001 0.000 2.545 66 I HA 0.115 4.243 4.170 -0.069 0.000 0.292 66 I C -0.642 175.419 176.117 -0.094 0.000 1.040 66 I CA -1.135 60.149 61.300 -0.027 0.000 1.068 66 I CB 1.357 39.355 38.000 -0.004 0.000 1.251 66 I HN 0.125 nan 8.210 nan 0.000 0.424 67 N N 8.609 127.238 118.700 -0.118 0.000 2.365 67 N HA 0.002 4.701 4.740 -0.069 0.000 0.265 67 N C -1.554 173.824 175.510 -0.221 0.000 1.288 67 N CA -0.869 52.086 53.050 -0.159 0.000 0.869 67 N CB 0.826 39.215 38.487 -0.163 0.000 1.071 67 N HN 0.326 nan 8.380 nan 0.000 0.480 68 P HA -0.169 nan 4.420 nan 0.000 0.219 68 P C 0.771 177.898 177.300 -0.288 0.000 1.146 68 P CA 1.273 64.264 63.100 -0.181 0.000 0.808 68 P CB 0.273 31.934 31.700 -0.064 0.000 0.779 69 R N -0.645 119.536 120.500 -0.532 0.000 2.120 69 R HA -0.039 4.259 4.340 -0.069 0.000 0.234 69 R C 2.297 178.416 176.300 -0.302 0.000 1.123 69 R CA 1.592 57.304 56.100 -0.647 0.000 0.975 69 R CB -1.218 28.657 30.300 -0.707 0.000 0.866 69 R HN 0.236 nan 8.270 nan 0.000 0.446 70 T N 1.648 116.021 114.554 -0.302 0.000 2.737 70 T HA -0.057 4.252 4.350 -0.069 0.000 0.265 70 T C 1.990 176.419 174.700 -0.452 0.000 1.038 70 T CA 1.118 63.032 62.100 -0.310 0.000 1.144 70 T CB -0.133 68.540 68.868 -0.325 0.000 0.866 70 T HN 0.135 nan 8.240 nan 0.000 0.434 71 I N 1.521 121.742 120.570 -0.582 0.000 2.163 71 I HA -0.210 3.919 4.170 -0.069 0.000 0.243 71 I C 2.974 178.967 176.117 -0.206 0.000 1.085 71 I CA 1.264 62.216 61.300 -0.580 0.000 1.347 71 I CB -0.588 37.182 38.000 -0.382 0.000 1.044 71 I HN 0.193 nan 8.210 nan 0.000 0.408 72 A N 0.572 123.336 122.820 -0.093 0.000 1.908 72 A HA -0.279 4.000 4.320 -0.069 0.000 0.218 72 A C 2.225 179.815 177.584 0.011 0.000 1.181 72 A CA 2.160 54.206 52.037 0.016 0.000 0.627 72 A CB -0.596 18.523 19.000 0.199 0.000 0.818 72 A HN 0.448 nan 8.150 nan 0.000 0.445 73 E N 0.491 120.686 120.200 -0.008 0.000 2.058 73 E HA -0.102 4.207 4.350 -0.069 0.000 0.194 73 E C 1.995 178.609 176.600 0.023 0.000 0.997 73 E CA 1.819 58.224 56.400 0.008 0.000 0.801 73 E CB -0.582 29.111 29.700 -0.012 0.000 0.746 73 E HN 0.458 nan 8.360 nan 0.000 0.450 74 A N 0.620 123.451 122.820 0.019 0.000 1.883 74 A HA -0.172 4.107 4.320 -0.069 0.000 0.217 74 A C 2.452 180.090 177.584 0.090 0.000 1.186 74 A CA 1.754 53.855 52.037 0.107 0.000 0.624 74 A CB -0.819 18.333 19.000 0.254 0.000 0.822 74 A HN 0.382 nan 8.150 nan 0.000 0.444 75 I N -1.054 119.551 120.570 0.059 0.000 2.179 75 I HA -0.227 3.901 4.170 -0.069 0.000 0.242 75 I C 2.427 178.556 176.117 0.019 0.000 1.088 75 I CA 1.223 62.544 61.300 0.035 0.000 1.357 75 I CB -0.258 37.745 38.000 0.005 0.000 1.051 75 I HN 0.381 nan 8.210 nan 0.000 0.409 76 L N 0.956 122.188 121.223 0.015 0.000 2.046 76 L HA -0.216 4.082 4.340 -0.069 0.000 0.208 76 L C 2.342 179.232 176.870 0.034 0.000 1.077 76 L CA 1.887 56.735 54.840 0.013 0.000 0.747 76 L CB -0.635 41.433 42.059 0.016 0.000 0.896 76 L HN 0.208 nan 8.230 nan 0.000 0.432 77 E N -0.582 119.647 120.200 0.050 0.000 2.085 77 E HA -0.204 4.105 4.350 -0.069 0.000 0.194 77 E C 0.789 177.429 176.600 0.066 0.000 0.994 77 E CA 0.974 57.414 56.400 0.066 0.000 0.801 77 E CB -0.180 29.564 29.700 0.072 0.000 0.743 77 E HN 0.581 nan 8.360 nan 0.000 0.453 81 R N 2.011 122.546 120.500 0.058 0.000 2.083 81 R HA -0.016 4.283 4.340 -0.069 0.000 0.237 81 R C 1.997 178.349 176.300 0.086 0.000 1.137 81 R CA 1.836 58.002 56.100 0.109 0.000 0.951 81 R CB -0.248 30.116 30.300 0.107 0.000 0.851 81 R HN 0.149 nan 8.270 nan 0.000 0.434 82 I N 0.388 121.032 120.570 0.124 0.000 2.286 82 I HA -0.250 3.878 4.170 -0.069 0.000 0.248 82 I C 2.131 178.356 176.117 0.180 0.000 1.115 82 I CA 1.551 63.019 61.300 0.279 0.000 1.392 82 I CB -0.367 37.837 38.000 0.339 0.000 1.065 82 I HN 0.283 nan 8.210 nan 0.000 0.418 83 T N 0.129 114.658 114.554 -0.042 0.000 2.665 83 T HA -0.225 4.083 4.350 -0.069 0.000 0.268 83 T C 1.674 176.261 174.700 -0.189 0.000 1.035 83 T CA 1.806 63.785 62.100 -0.201 0.000 1.151 83 T CB -0.354 68.207 68.868 -0.511 0.000 0.862 83 T HN 0.253 nan 8.240 nan 0.000 0.438 84 Y N 0.897 121.241 120.300 0.072 0.000 2.314 84 Y HA 0.229 4.737 4.550 -0.069 0.000 0.294 84 Y C 2.395 178.272 175.900 -0.037 0.000 1.119 84 Y CA -0.010 58.106 58.100 0.027 0.000 1.179 84 Y CB -0.388 38.080 38.460 0.014 0.000 1.025 84 Y HN 0.105 nan 8.280 nan 0.000 0.541 85 K N -0.280 120.115 120.400 -0.009 0.000 2.097 85 K HA -0.105 4.173 4.320 -0.069 0.000 0.205 85 K C 0.403 176.706 176.600 -0.495 0.000 1.050 85 K CA 1.397 57.491 56.287 -0.322 0.000 0.938 85 K CB -0.211 31.941 32.500 -0.581 0.000 0.718 85 K HN 0.208 nan 8.250 nan 0.000 0.442 86 F N 0.518 120.529 119.950 0.103 0.000 2.647 86 F HA 0.266 4.750 4.527 -0.071 0.000 0.300 86 F C 0.568 176.434 175.800 0.110 0.000 1.106 86 F CA -0.518 57.538 58.000 0.093 0.000 1.313 86 F CB 0.407 39.457 39.000 0.083 0.000 1.007 86 F HN -0.148 nan 8.300 nan 0.000 0.536 87 S N -0.111 115.711 115.700 0.204 0.000 2.572 87 S HA 0.002 4.431 4.470 -0.069 0.000 0.279 87 S C 1.113 175.842 174.600 0.215 0.000 1.341 87 S CA -0.355 57.971 58.200 0.208 0.000 1.043 87 S CB 0.375 63.693 63.200 0.197 0.000 0.887 87 S HN 0.340 nan 8.310 nan 0.000 0.516 88 F N 3.079 123.090 119.950 0.102 0.000 2.407 88 F HA 0.044 4.529 4.527 -0.070 0.000 0.299 88 F C 2.261 178.101 175.800 0.066 0.000 1.097 88 F CA 1.790 59.840 58.000 0.083 0.000 1.422 88 F CB -0.018 39.029 39.000 0.078 0.000 1.067 88 F HN 0.802 nan 8.300 nan 0.000 0.539 89 T N -4.443 110.226 114.554 0.191 0.000 2.955 89 T HA 0.080 4.388 4.350 -0.069 0.000 0.251 89 T C 0.684 175.422 174.700 0.063 0.000 1.002 89 T CA -0.270 61.899 62.100 0.115 0.000 0.970 89 T CB -0.417 68.545 68.868 0.158 0.000 1.091 89 T HN 0.048 nan 8.240 nan 0.000 0.495 90 D N 1.911 122.367 120.400 0.094 0.000 2.424 90 D HA 0.013 4.611 4.640 -0.069 0.000 0.244 90 D C 0.717 177.031 176.300 0.023 0.000 1.134 90 D CA 0.031 54.075 54.000 0.073 0.000 0.881 90 D CB 1.115 42.007 40.800 0.154 0.000 1.191 90 D HN 0.140 nan 8.370 nan 0.000 0.445 91 E N 3.211 123.408 120.200 -0.006 0.000 2.265 91 E HA -0.156 4.153 4.350 -0.069 0.000 0.196 91 E C 1.507 178.097 176.600 -0.015 0.000 0.996 91 E CA 0.730 57.120 56.400 -0.017 0.000 0.832 91 E CB 0.052 29.737 29.700 -0.026 0.000 0.756 91 E HN 0.513 nan 8.360 nan 0.000 0.491 92 R N 0.572 121.062 120.500 -0.015 0.000 2.313 92 R HA 0.089 4.388 4.340 -0.069 0.000 0.199 92 R C 1.035 177.326 176.300 -0.015 0.000 0.958 92 R CA -0.022 56.068 56.100 -0.016 0.000 1.047 92 R CB 0.189 30.477 30.300 -0.021 0.000 0.955 92 R HN -0.134 nan 8.270 nan 0.000 0.481 93 S N 0.034 115.731 115.700 -0.005 0.000 2.548 93 S HA 0.091 4.520 4.470 -0.069 0.000 0.277 93 S C 1.411 175.986 174.600 -0.041 0.000 1.315 93 S CA -0.686 57.498 58.200 -0.026 0.000 1.050 93 S CB 1.295 64.504 63.200 0.015 0.000 0.918 93 S HN -0.032 nan 8.310 nan 0.000 0.497 94 V N 5.798 125.661 119.914 -0.085 0.000 2.591 94 V HA -0.067 4.011 4.120 -0.069 0.000 0.249 94 V C 2.296 178.409 176.094 0.031 0.000 1.053 94 V CA 1.308 63.588 62.300 -0.033 0.000 1.068 94 V CB -0.584 31.211 31.823 -0.047 0.000 0.689 94 V HN 0.806 nan 8.190 nan 0.000 0.462 95 V N 0.362 120.315 119.914 0.066 0.000 2.287 95 V HA -0.324 3.754 4.120 -0.069 0.000 0.248 95 V C 2.462 178.545 176.094 -0.018 0.000 1.053 95 V CA 2.551 64.905 62.300 0.089 0.000 1.027 95 V CB -0.634 31.291 31.823 0.171 0.000 0.646 95 V HN 0.562 nan 8.190 nan 0.000 0.447 96 K N 0.303 120.667 120.400 -0.060 0.000 2.057 96 K HA -0.255 4.024 4.320 -0.069 0.000 0.207 96 K C 2.288 178.859 176.600 -0.048 0.000 1.049 96 K CA 1.909 58.115 56.287 -0.134 0.000 0.931 96 K CB -0.205 32.227 32.500 -0.113 0.000 0.714 96 K HN 0.395 nan 8.250 nan 0.000 0.440 97 K N 0.726 121.136 120.400 0.017 0.000 2.032 97 K HA -0.169 4.109 4.320 -0.069 0.000 0.209 97 K C 2.009 178.712 176.600 0.170 0.000 1.048 97 K CA 1.832 58.186 56.287 0.110 0.000 0.927 97 K CB -0.155 32.365 32.500 0.034 0.000 0.712 97 K HN 0.171 nan 8.250 nan 0.000 0.441 98 I N 1.558 122.168 120.570 0.068 0.000 2.179 98 I HA -0.297 3.831 4.170 -0.069 0.000 0.242 98 I C 1.912 178.045 176.117 0.026 0.000 1.088 98 I CA 1.085 62.416 61.300 0.053 0.000 1.357 98 I CB -0.419 37.599 38.000 0.031 0.000 1.051 98 I HN 0.232 nan 8.210 nan 0.000 0.409 99 N N 0.732 119.411 118.700 -0.035 0.000 2.205 99 N HA -0.176 4.523 4.740 -0.069 0.000 0.186 99 N C 1.150 176.594 175.510 -0.110 0.000 1.015 99 N CA 1.299 54.289 53.050 -0.099 0.000 0.862 99 N CB -0.395 37.955 38.487 -0.229 0.000 0.986 99 N HN 0.335 nan 8.380 nan 0.000 0.429 100 D N -0.739 119.599 120.400 -0.103 0.000 2.340 100 D HA 0.012 4.611 4.640 -0.069 0.000 0.220 100 D C -0.194 175.858 176.300 -0.413 0.000 1.039 100 D CA 0.461 54.333 54.000 -0.214 0.000 0.866 100 D CB -0.075 40.597 40.800 -0.213 0.000 0.913 100 D HN 0.372 nan 8.370 nan 0.000 0.523 101 H N -0.084 118.943 119.070 -0.073 0.000 2.336 101 H HA 0.234 4.748 4.556 -0.069 0.000 0.230 101 H C -2.231 173.046 175.328 -0.086 0.000 1.426 101 H CA -1.498 54.511 56.048 -0.065 0.000 1.359 101 H CB 0.839 30.572 29.762 -0.048 0.000 1.555 101 H HN 0.002 nan 8.280 nan 0.000 0.512 102 P HA 0.006 nan 4.420 nan 0.000 0.272 102 P C -0.146 177.104 177.300 -0.083 0.000 1.230 102 P CA -0.147 62.906 63.100 -0.077 0.000 0.788 102 P CB 0.796 32.444 31.700 -0.087 0.000 0.949 103 N N -0.909 117.713 118.700 -0.130 0.000 2.725 103 N HA -0.219 4.479 4.740 -0.069 0.000 0.251 103 N C -0.207 175.231 175.510 -0.120 0.000 1.031 103 N CA 1.287 54.254 53.050 -0.138 0.000 0.720 103 N CB -1.285 37.152 38.487 -0.083 0.000 0.930 103 N HN 0.725 nan 8.380 nan 0.000 0.543 104 E N -0.959 119.137 120.200 -0.174 0.000 2.335 104 E HA 0.288 4.596 4.350 -0.069 0.000 0.280 104 E C -1.250 175.245 176.600 -0.176 0.000 0.918 104 E CA -0.674 55.672 56.400 -0.090 0.000 0.765 104 E CB 1.000 30.715 29.700 0.024 0.000 1.218 104 E HN 0.181 nan 8.360 nan 0.000 0.425 105 W N 3.657 124.963 121.300 0.011 0.000 2.437 105 W HA 0.343 4.961 4.660 -0.070 0.000 0.312 105 W C -0.498 176.021 176.519 -0.000 0.000 1.242 105 W CA -0.388 56.962 57.345 0.009 0.000 1.340 105 W CB 0.985 30.453 29.460 0.013 0.000 1.327 105 W HN 0.159 nan 8.180 nan 0.000 0.476 106 V N 4.496 124.519 119.914 0.182 0.000 2.370 106 V HA 0.149 4.227 4.120 -0.069 0.000 0.279 106 V C 0.224 176.395 176.094 0.128 0.000 1.029 106 V CA -1.210 61.142 62.300 0.088 0.000 0.870 106 V CB 0.904 32.736 31.823 0.016 0.000 0.984 106 V HN 0.412 nan 8.190 nan 0.000 0.451 107 E N 3.275 123.523 120.200 0.080 0.000 2.344 107 E HA 0.396 4.705 4.350 -0.069 0.000 0.270 107 E C -0.255 176.386 176.600 0.068 0.000 1.021 107 E CA -0.101 56.341 56.400 0.070 0.000 0.887 107 E CB 1.444 31.162 29.700 0.030 0.000 0.997 107 E HN 0.644 nan 8.360 nan 0.000 0.429 108 V N -0.019 119.956 119.914 0.101 0.000 3.102 108 V HA 0.414 4.493 4.120 -0.069 0.000 0.312 108 V C -0.286 175.867 176.094 0.099 0.000 1.135 108 V CA -1.188 61.184 62.300 0.120 0.000 1.022 108 V CB 2.004 33.954 31.823 0.212 0.000 1.056 108 V HN 0.698 nan 8.190 nan 0.000 0.436 109 D N 0.204 120.669 120.400 0.108 0.000 2.377 109 D HA 0.097 4.695 4.640 -0.069 0.000 0.245 109 D C 0.815 177.204 176.300 0.149 0.000 1.196 109 D CA 0.248 54.306 54.000 0.097 0.000 0.962 109 D CB 1.892 42.746 40.800 0.089 0.000 1.127 109 D HN 0.626 nan 8.370 nan 0.000 0.471 110 E N -0.070 120.201 120.200 0.119 0.000 2.110 110 E HA -0.235 4.073 4.350 -0.069 0.000 0.193 110 E C 1.771 178.493 176.600 0.203 0.000 0.988 110 E CA 1.866 58.354 56.400 0.146 0.000 0.804 110 E CB -0.414 29.343 29.700 0.095 0.000 0.745 110 E HN 0.655 nan 8.360 nan 0.000 0.458 111 E N -0.854 119.466 120.200 0.200 0.000 2.038 111 E HA -0.190 4.118 4.350 -0.069 0.000 0.195 111 E C 2.296 179.048 176.600 0.253 0.000 1.000 111 E CA 1.861 58.404 56.400 0.238 0.000 0.803 111 E CB -0.326 29.553 29.700 0.299 0.000 0.750 111 E HN 0.467 nan 8.360 nan 0.000 0.448 112 T N -0.017 114.740 114.554 0.337 0.000 2.708 112 T HA -0.195 4.113 4.350 -0.069 0.000 0.266 112 T C 1.497 176.365 174.700 0.281 0.000 1.037 112 T CA 1.457 63.798 62.100 0.401 0.000 1.146 112 T CB -0.570 68.516 68.868 0.363 0.000 0.865 112 T HN 0.312 nan 8.240 nan 0.000 0.435 113 Y N 2.348 122.746 120.300 0.163 0.000 2.128 113 Y HA -0.228 4.280 4.550 -0.070 0.000 0.284 113 Y C 2.843 178.801 175.900 0.097 0.000 1.154 113 Y CA 1.743 59.942 58.100 0.165 0.000 1.149 113 Y CB -0.480 38.068 38.460 0.146 0.000 0.976 113 Y HN 0.309 nan 8.280 nan 0.000 0.505 114 S N -0.562 115.238 115.700 0.165 0.000 2.383 114 S HA -0.188 4.241 4.470 -0.069 0.000 0.227 114 S C 1.977 176.529 174.600 -0.079 0.000 1.026 114 S CA 1.263 59.483 58.200 0.032 0.000 0.981 114 S CB -1.011 62.236 63.200 0.078 0.000 0.818 114 S HN 0.406 nan 8.310 nan 0.000 0.472 115 L N 1.667 122.809 121.223 -0.136 0.000 2.056 115 L HA 0.209 4.507 4.340 -0.069 0.000 0.207 115 L C 2.254 179.036 176.870 -0.147 0.000 1.078 115 L CA 1.439 56.104 54.840 -0.291 0.000 0.749 115 L CB -0.687 40.964 42.059 -0.680 0.000 0.901 115 L HN 0.374 nan 8.230 nan 0.000 0.433 116 I N -0.646 119.892 120.570 -0.053 0.000 2.226 116 I HA -0.319 3.809 4.170 -0.069 0.000 0.245 116 I C 2.443 178.609 176.117 0.081 0.000 1.100 116 I CA 1.282 62.627 61.300 0.075 0.000 1.374 116 I CB -0.462 37.642 38.000 0.174 0.000 1.057 116 I HN 0.253 nan 8.210 nan 0.000 0.413 117 K N 0.950 121.267 120.400 -0.138 0.000 2.063 117 K HA -0.197 4.082 4.320 -0.069 0.000 0.208 117 K C 2.281 178.769 176.600 -0.187 0.000 1.048 117 K CA 1.692 57.739 56.287 -0.399 0.000 0.928 117 K CB -0.308 31.846 32.500 -0.575 0.000 0.713 117 K HN 0.337 nan 8.250 nan 0.000 0.442 118 A N 1.483 124.235 122.820 -0.113 0.000 1.902 118 A HA -0.117 4.162 4.320 -0.069 0.000 0.217 118 A C 2.379 180.022 177.584 0.098 0.000 1.181 118 A CA 1.871 53.874 52.037 -0.056 0.000 0.623 118 A CB -0.609 18.386 19.000 -0.008 0.000 0.818 118 A HN 0.351 nan 8.150 nan 0.000 0.443 119 A N -0.975 121.943 122.820 0.164 0.000 1.902 119 A HA -0.168 4.111 4.320 -0.069 0.000 0.217 119 A C 2.285 180.078 177.584 0.348 0.000 1.181 119 A CA 1.681 53.932 52.037 0.357 0.000 0.623 119 A CB -1.268 17.920 19.000 0.313 0.000 0.818 119 A HN 0.606 nan 8.150 nan 0.000 0.443 120 C N -0.958 118.467 119.300 0.209 0.000 2.435 120 C HA 0.102 4.520 4.460 -0.069 0.000 0.279 120 C C 3.259 178.256 174.990 0.011 0.000 1.321 120 C CA 0.615 59.737 59.018 0.174 0.000 1.752 120 C CB -1.338 26.602 27.740 0.334 0.000 1.959 120 C HN 0.696 nan 8.230 nan 0.000 0.500 121 A N -0.180 122.607 122.820 -0.055 0.000 1.969 121 A HA -0.074 4.204 4.320 -0.069 0.000 0.218 121 A C 1.776 179.213 177.584 -0.245 0.000 1.169 121 A CA 1.329 53.254 52.037 -0.185 0.000 0.635 121 A CB -0.688 18.142 19.000 -0.283 0.000 0.810 121 A HN 0.503 nan 8.150 nan 0.000 0.445 122 F N 0.185 120.070 119.950 -0.108 0.000 2.186 122 F HA -0.038 4.448 4.527 -0.069 0.000 0.299 122 F C 2.734 178.499 175.800 -0.059 0.000 1.090 122 F CA 0.833 58.747 58.000 -0.144 0.000 1.307 122 F CB -0.475 38.310 39.000 -0.359 0.000 1.019 122 F HN 0.257 nan 8.300 nan 0.000 0.489 123 A N -0.311 122.582 122.820 0.121 0.000 1.902 123 A HA -0.248 4.031 4.320 -0.069 0.000 0.217 123 A C 2.165 179.407 177.584 -0.570 0.000 1.181 123 A CA 1.913 53.804 52.037 -0.243 0.000 0.623 123 A CB -0.867 17.776 19.000 -0.596 0.000 0.818 123 A HN 0.431 nan 8.150 nan 0.000 0.443 124 E N -0.662 119.197 120.200 -0.568 0.000 2.077 124 E HA -0.189 4.120 4.350 -0.069 0.000 0.193 124 E C 1.877 178.418 176.600 -0.099 0.000 0.989 124 E CA 1.246 57.493 56.400 -0.255 0.000 0.800 124 E CB -0.199 29.466 29.700 -0.058 0.000 0.746 124 E HN 0.443 nan 8.360 nan 0.000 0.452 125 L N 0.790 121.947 121.223 -0.109 0.000 2.131 125 L HA -0.107 4.191 4.340 -0.069 0.000 0.210 125 L C 2.167 179.011 176.870 -0.044 0.000 1.092 125 L CA 2.315 57.105 54.840 -0.084 0.000 0.759 125 L CB -0.459 41.525 42.059 -0.124 0.000 0.903 125 L HN 0.291 nan 8.230 nan 0.000 0.435 126 T N -5.094 109.456 114.554 -0.007 0.000 3.145 126 T HA 0.155 4.464 4.350 -0.069 0.000 0.255 126 T C 0.263 175.005 174.700 0.071 0.000 1.039 126 T CA 0.121 62.246 62.100 0.042 0.000 0.928 126 T CB -0.450 68.484 68.868 0.110 0.000 1.029 126 T HN 0.377 nan 8.240 nan 0.000 0.554 127 D N 1.526 121.958 120.400 0.054 0.000 2.708 127 D HA -0.183 4.415 4.640 -0.069 0.000 0.236 127 D C 1.304 177.692 176.300 0.145 0.000 1.146 127 D CA 1.487 55.554 54.000 0.111 0.000 0.662 127 D CB -1.724 39.138 40.800 0.103 0.000 1.059 127 D HN 0.958 nan 8.370 nan 0.000 0.428 128 G N -1.150 107.710 108.800 0.100 0.000 2.179 128 G HA2 -0.315 3.604 3.960 -0.069 0.000 0.260 128 G HA3 -0.315 3.604 3.960 -0.069 0.000 0.260 128 G C 1.292 176.259 174.900 0.111 0.000 0.977 128 G CA 1.054 46.236 45.100 0.137 0.000 0.641 128 G HN 0.998 nan 8.290 nan 0.000 0.533 129 A N -0.413 122.484 122.820 0.128 0.000 1.902 129 A HA 0.399 4.678 4.320 -0.069 0.000 0.217 129 A C 1.091 178.770 177.584 0.158 0.000 1.181 129 A CA 1.546 53.670 52.037 0.144 0.000 0.623 129 A CB -0.173 18.935 19.000 0.180 0.000 0.818 129 A HN 1.383 nan 8.150 nan 0.000 0.443 130 F N 0.844 120.819 119.950 0.041 0.000 2.420 130 F HA 0.511 4.997 4.527 -0.069 0.000 0.352 130 F C -0.650 175.151 175.800 0.002 0.000 1.108 130 F CA -1.114 56.893 58.000 0.010 0.000 1.162 130 F CB 0.776 39.771 39.000 -0.009 0.000 1.118 130 F HN 0.104 nan 8.300 nan 0.000 0.510 131 D N 8.298 128.298 120.400 -0.666 0.000 2.763 131 D HA 0.240 4.838 4.640 -0.069 0.000 0.235 131 D C -2.334 173.638 176.300 -0.547 0.000 1.334 131 D CA -1.731 52.013 54.000 -0.427 0.000 0.950 131 D CB 2.642 43.391 40.800 -0.085 0.000 1.433 131 D HN 0.264 nan 8.370 nan 0.000 0.580 132 P HA 0.019 nan 4.420 nan 0.000 0.245 132 P C 0.735 178.003 177.300 -0.053 0.000 1.212 132 P CA 0.407 63.364 63.100 -0.238 0.000 0.774 132 P CB -0.133 31.546 31.700 -0.035 0.000 0.999 133 T N -3.398 111.145 114.554 -0.018 0.000 3.251 133 T HA 0.145 4.453 4.350 -0.069 0.000 0.259 133 T C 1.145 175.865 174.700 0.034 0.000 0.998 133 T CA -0.175 61.950 62.100 0.042 0.000 0.905 133 T CB -1.022 67.886 68.868 0.068 0.000 1.067 133 T HN -0.030 nan 8.240 nan 0.000 0.569 134 V N -1.665 118.240 119.914 -0.016 0.000 3.541 134 V HA 0.321 4.399 4.120 -0.069 0.000 0.272 134 V C 2.244 178.350 176.094 0.020 0.000 1.215 134 V CA 0.643 62.937 62.300 -0.010 0.000 1.176 134 V CB -1.492 30.287 31.823 -0.074 0.000 0.854 134 V HN 0.460 nan 8.190 nan 0.000 0.496 135 G N 1.130 109.977 108.800 0.078 0.000 2.446 135 G HA2 -0.218 3.701 3.960 -0.069 0.000 0.217 135 G HA3 -0.218 3.701 3.960 -0.069 0.000 0.217 135 G C 1.742 176.719 174.900 0.128 0.000 1.168 135 G CA 0.715 45.891 45.100 0.127 0.000 0.771 135 G HN 0.429 nan 8.290 nan 0.000 0.551 136 R N 0.042 120.640 120.500 0.163 0.000 2.096 136 R HA 0.062 4.360 4.340 -0.069 0.000 0.235 136 R C 2.673 179.050 176.300 0.129 0.000 1.127 136 R CA 0.662 56.852 56.100 0.151 0.000 0.968 136 R CB -0.925 29.464 30.300 0.149 0.000 0.861 136 R HN 0.410 nan 8.270 nan 0.000 0.440 137 L N 0.390 121.693 121.223 0.133 0.000 2.056 137 L HA -0.123 4.175 4.340 -0.069 0.000 0.207 137 L C 2.470 179.521 176.870 0.302 0.000 1.078 137 L CA 0.936 55.902 54.840 0.210 0.000 0.749 137 L CB -0.435 41.738 42.059 0.190 0.000 0.901 137 L HN 0.093 nan 8.230 nan 0.000 0.433 138 L N -0.446 120.872 121.223 0.158 0.000 2.079 138 L HA -0.244 4.054 4.340 -0.069 0.000 0.210 138 L C 2.599 179.556 176.870 0.145 0.000 1.081 138 L CA 1.377 56.322 54.840 0.175 0.000 0.752 138 L CB -0.483 41.542 42.059 -0.057 0.000 0.896 138 L HN 0.346 nan 8.230 nan 0.000 0.433 139 E N 0.307 120.525 120.200 0.030 0.000 2.072 139 E HA -0.253 4.055 4.350 -0.069 0.000 0.191 139 E C 2.240 178.872 176.600 0.054 0.000 0.985 139 E CA 0.931 57.357 56.400 0.042 0.000 0.801 139 E CB 0.046 29.819 29.700 0.122 0.000 0.750 139 E HN 0.278 nan 8.360 nan 0.000 0.452 140 L N -0.279 120.986 121.223 0.070 0.000 2.046 140 L HA -0.121 4.178 4.340 -0.069 0.000 0.208 140 L C 1.696 178.510 176.870 -0.094 0.000 1.077 140 L CA 1.677 56.500 54.840 -0.029 0.000 0.747 140 L CB -0.425 41.601 42.059 -0.055 0.000 0.896 140 L HN 0.267 nan 8.230 nan 0.000 0.432 141 W N -0.456 120.811 121.300 -0.056 0.000 2.595 141 W HA 0.212 4.831 4.660 -0.069 0.000 0.257 141 W C 1.794 178.106 176.519 -0.345 0.000 1.267 141 W CA 1.155 58.429 57.345 -0.118 0.000 1.300 141 W CB -0.117 29.389 29.460 0.077 0.000 1.120 141 W HN 0.382 nan 8.180 nan 0.000 0.618 142 G N -1.645 107.117 108.800 -0.064 0.000 2.157 142 G HA2 -0.339 3.580 3.960 -0.069 0.000 0.239 142 G HA3 -0.339 3.580 3.960 -0.069 0.000 0.239 142 G C 0.621 175.408 174.900 -0.187 0.000 0.982 142 G CA 0.062 45.047 45.100 -0.192 0.000 0.650 142 G HN 0.196 nan 8.290 nan 0.000 0.527 143 F N 1.621 121.607 119.950 0.060 0.000 2.365 143 F HA 0.045 4.530 4.527 -0.069 0.000 0.300 143 F C 2.851 178.625 175.800 -0.044 0.000 1.090 143 F CA 2.165 60.187 58.000 0.036 0.000 1.408 143 F CB -0.172 38.866 39.000 0.064 0.000 1.060 143 F HN 0.375 nan 8.300 nan 0.000 0.534 144 T N -3.483 111.101 114.554 0.050 0.000 3.037 144 T HA 0.374 4.682 4.350 -0.069 0.000 0.251 144 T C 1.303 176.027 174.700 0.039 0.000 1.079 144 T CA 0.481 62.574 62.100 -0.011 0.000 1.067 144 T CB -0.363 68.409 68.868 -0.161 0.000 0.948 144 T HN 0.147 nan 8.240 nan 0.000 0.496 145 G N 1.120 109.913 108.800 -0.011 0.000 2.890 145 G HA2 0.539 4.457 3.960 -0.069 0.000 0.189 145 G HA3 0.539 4.457 3.960 -0.069 0.000 0.189 145 G C -0.653 174.160 174.900 -0.145 0.000 1.342 145 G CA -0.909 44.162 45.100 -0.049 0.000 1.026 145 G HN 0.232 nan 8.290 nan 0.000 0.579 146 N N -0.898 117.702 118.700 -0.167 0.000 2.444 146 N HA 0.137 4.836 4.740 -0.069 0.000 0.255 146 N C 0.979 176.348 175.510 -0.236 0.000 1.255 146 N CA -0.316 52.573 53.050 -0.267 0.000 0.933 146 N CB 0.409 38.794 38.487 -0.170 0.000 1.143 146 N HN 0.369 nan 8.380 nan 0.000 0.453 147 Y N 0.216 120.464 120.300 -0.088 0.000 2.256 147 Y HA -0.208 4.300 4.550 -0.070 0.000 0.288 147 Y C 2.316 178.120 175.900 -0.161 0.000 1.155 147 Y CA 1.260 59.284 58.100 -0.127 0.000 1.203 147 Y CB -1.019 37.388 38.460 -0.089 0.000 0.980 147 Y HN 0.638 nan 8.280 nan 0.000 0.530 148 E N -0.327 119.882 120.200 0.015 0.000 2.265 148 E HA -0.206 4.103 4.350 -0.069 0.000 0.196 148 E C 1.217 177.756 176.600 -0.101 0.000 0.996 148 E CA 1.302 57.679 56.400 -0.037 0.000 0.832 148 E CB -1.419 28.263 29.700 -0.030 0.000 0.756 148 E HN 0.790 nan 8.360 nan 0.000 0.491 149 N N 0.183 118.807 118.700 -0.127 0.000 2.494 149 N HA 0.146 4.844 4.740 -0.069 0.000 0.182 149 N C 0.179 175.530 175.510 -0.264 0.000 1.076 149 N CA 0.046 52.999 53.050 -0.162 0.000 0.908 149 N CB -0.243 38.164 38.487 -0.133 0.000 0.967 149 N HN 0.270 nan 8.380 nan 0.000 0.449 150 L N 2.449 123.448 121.223 -0.374 0.000 2.513 150 L HA 0.119 4.417 4.340 -0.069 0.000 0.272 150 L C 0.546 177.006 176.870 -0.683 0.000 1.187 150 L CA 0.303 54.689 54.840 -0.757 0.000 0.895 150 L CB 0.053 41.438 42.059 -1.124 0.000 1.147 150 L HN 0.313 nan 8.230 nan 0.000 0.483 151 R N 1.550 121.731 120.500 -0.531 0.000 2.712 151 R HA 0.579 4.878 4.340 -0.069 0.000 0.272 151 R C -1.862 174.357 176.300 -0.136 0.000 1.032 151 R CA -1.062 54.898 56.100 -0.232 0.000 0.874 151 R CB 1.300 31.465 30.300 -0.226 0.000 1.256 151 R HN 0.124 nan 8.270 nan 0.000 0.468 152 V N 2.406 122.189 119.914 -0.218 0.000 2.353 152 V HA 0.307 4.385 4.120 -0.069 0.000 0.264 152 V C -1.974 173.785 176.094 -0.558 0.000 1.049 152 V CA -1.523 60.460 62.300 -0.529 0.000 0.896 152 V CB 0.544 32.133 31.823 -0.390 0.000 1.025 152 V HN 0.671 nan 8.190 nan 0.000 0.475 153 P HA 0.217 nan 4.420 nan 0.000 0.272 153 P C 0.110 177.187 177.300 -0.372 0.000 1.230 153 P CA -0.195 62.554 63.100 -0.585 0.000 0.788 153 P CB 0.492 31.740 31.700 -0.754 0.000 0.949 154 S N 1.074 116.646 115.700 -0.214 0.000 2.589 154 S HA 0.124 4.553 4.470 -0.069 0.000 0.265 154 S C 1.373 175.942 174.600 -0.052 0.000 1.342 154 S CA -0.406 57.736 58.200 -0.097 0.000 1.005 154 S CB 0.587 63.749 63.200 -0.063 0.000 0.909 154 S HN 0.480 nan 8.310 nan 0.000 0.555 155 R N 0.732 121.266 120.500 0.058 0.000 2.096 155 R HA -0.201 4.098 4.340 -0.069 0.000 0.240 155 R C 2.334 178.663 176.300 0.049 0.000 1.139 155 R CA 2.093 58.269 56.100 0.127 0.000 0.952 155 R CB -0.580 29.805 30.300 0.142 0.000 0.854 155 R HN 0.956 nan 8.270 nan 0.000 0.436 156 E N 0.246 120.457 120.200 0.018 0.000 2.085 156 E HA -0.227 4.082 4.350 -0.069 0.000 0.194 156 E C 1.649 178.238 176.600 -0.018 0.000 0.994 156 E CA 1.617 58.019 56.400 0.004 0.000 0.801 156 E CB 0.060 29.759 29.700 -0.002 0.000 0.743 156 E HN 0.472 nan 8.360 nan 0.000 0.453 157 E N 0.061 120.231 120.200 -0.051 0.000 2.072 157 E HA -0.169 4.140 4.350 -0.069 0.000 0.191 157 E C 2.190 178.744 176.600 -0.077 0.000 0.985 157 E CA 1.150 57.506 56.400 -0.074 0.000 0.801 157 E CB -0.045 29.576 29.700 -0.131 0.000 0.750 157 E HN 0.399 nan 8.360 nan 0.000 0.452 158 I N 1.026 121.530 120.570 -0.110 0.000 2.252 158 I HA -0.234 3.894 4.170 -0.069 0.000 0.245 158 I C 2.493 178.594 176.117 -0.027 0.000 1.102 158 I CA 0.926 62.159 61.300 -0.111 0.000 1.385 158 I CB -0.107 37.746 38.000 -0.245 0.000 1.064 158 I HN -0.041 nan 8.210 nan 0.000 0.414 159 E N 0.115 120.316 120.200 0.002 0.000 2.110 159 E HA -0.286 4.022 4.350 -0.069 0.000 0.193 159 E C 1.867 178.457 176.600 -0.017 0.000 0.988 159 E CA 1.415 57.823 56.400 0.013 0.000 0.804 159 E CB -0.381 29.335 29.700 0.027 0.000 0.745 159 E HN 0.565 nan 8.360 nan 0.000 0.458 160 E N 0.669 120.863 120.200 -0.011 0.000 2.072 160 E HA -0.035 4.274 4.350 -0.069 0.000 0.190 160 E C 1.988 178.577 176.600 -0.018 0.000 0.982 160 E CA 1.341 57.735 56.400 -0.009 0.000 0.803 160 E CB -0.531 29.194 29.700 0.042 0.000 0.755 160 E HN 0.296 nan 8.360 nan 0.000 0.453 161 A N 0.556 123.399 122.820 0.038 0.000 2.019 161 A HA -0.091 4.188 4.320 -0.069 0.000 0.219 161 A C 2.233 179.820 177.584 0.006 0.000 1.164 161 A CA 1.145 53.238 52.037 0.094 0.000 0.644 161 A CB -0.679 18.367 19.000 0.075 0.000 0.805 161 A HN 0.367 nan 8.150 nan 0.000 0.449 162 L N -0.728 120.474 121.223 -0.036 0.000 2.191 162 L HA -0.178 4.121 4.340 -0.069 0.000 0.212 162 L C 2.260 179.052 176.870 -0.129 0.000 1.103 162 L CA 1.312 56.127 54.840 -0.042 0.000 0.769 162 L CB -0.329 41.723 42.059 -0.011 0.000 0.908 162 L HN 0.385 nan 8.230 nan 0.000 0.438 163 K N -0.848 119.378 120.400 -0.290 0.000 2.362 163 K HA -0.083 4.195 4.320 -0.069 0.000 0.200 163 K C 0.549 176.818 176.600 -0.552 0.000 1.046 163 K CA 0.706 56.724 56.287 -0.449 0.000 0.952 163 K CB -0.026 32.112 32.500 -0.603 0.000 0.753 163 K HN 0.443 nan 8.250 nan 0.000 0.466 164 H N 0.224 119.297 119.070 0.004 0.000 2.490 164 H HA 0.250 4.764 4.556 -0.069 0.000 0.285 164 H C -0.434 174.903 175.328 0.015 0.000 1.127 164 H CA -0.012 56.038 56.048 0.004 0.000 0.993 164 H CB 0.338 30.103 29.762 0.006 0.000 1.653 164 H HN -0.110 nan 8.280 nan 0.000 0.557 165 T N 0.178 114.754 114.554 0.036 0.000 2.912 165 T HA 0.621 4.929 4.350 -0.069 0.000 0.299 165 T C 0.065 174.777 174.700 0.019 0.000 1.052 165 T CA -0.554 61.571 62.100 0.042 0.000 0.996 165 T CB 2.573 71.464 68.868 0.038 0.000 1.070 165 T HN 0.539 nan 8.240 nan 0.000 0.465 166 G N 1.469 110.291 108.800 0.036 0.000 2.380 166 G HA2 0.141 4.059 3.960 -0.069 0.000 0.250 166 G HA3 0.141 4.059 3.960 -0.069 0.000 0.250 166 G C -0.127 174.780 174.900 0.012 0.000 1.578 166 G CA -0.431 44.682 45.100 0.021 0.000 0.974 166 G HN 0.859 nan 8.290 nan 0.000 0.680 167 Y N 0.898 121.211 120.300 0.022 0.000 2.333 167 Y HA 0.050 4.559 4.550 -0.069 0.000 0.290 167 Y C 2.148 178.078 175.900 0.050 0.000 1.144 167 Y CA 1.661 59.785 58.100 0.040 0.000 1.228 167 Y CB -0.143 38.359 38.460 0.070 0.000 0.985 167 Y HN 0.477 nan 8.280 nan 0.000 0.542 168 K N 0.625 120.645 120.400 -0.634 0.000 2.442 168 K HA -0.082 4.197 4.320 -0.069 0.000 0.198 168 K C 0.967 177.471 176.600 -0.161 0.000 1.042 168 K CA 0.832 56.874 56.287 -0.410 0.000 0.958 168 K CB -0.213 32.010 32.500 -0.461 0.000 0.766 168 K HN 0.456 nan 8.250 nan 0.000 0.474 169 N N 0.658 119.286 118.700 -0.121 0.000 2.461 169 N HA -0.027 4.672 4.740 -0.069 0.000 0.188 169 N C -0.312 175.128 175.510 -0.116 0.000 1.134 169 N CA 0.412 53.408 53.050 -0.091 0.000 0.878 169 N CB 0.496 38.947 38.487 -0.060 0.000 0.972 169 N HN -0.084 nan 8.380 nan 0.000 0.456 170 V N 2.837 122.684 119.914 -0.111 0.000 2.364 170 V HA 0.303 4.382 4.120 -0.069 0.000 0.272 170 V C 0.294 176.163 176.094 -0.377 0.000 1.036 170 V CA -0.413 61.738 62.300 -0.249 0.000 0.880 170 V CB 1.202 32.904 31.823 -0.202 0.000 0.991 170 V HN 0.001 nan 8.190 nan 0.000 0.460 171 L N 5.084 126.040 121.223 -0.445 0.000 2.331 171 L HA 0.682 4.980 4.340 -0.069 0.000 0.275 171 L C -0.880 175.803 176.870 -0.312 0.000 1.022 171 L CA -0.389 54.307 54.840 -0.239 0.000 0.812 171 L CB 1.690 43.699 42.059 -0.083 0.000 1.257 171 L HN 0.416 nan 8.230 nan 0.000 0.435 172 F N 0.107 120.264 119.950 0.345 0.000 2.532 172 F HA 0.317 4.802 4.527 -0.070 0.000 0.321 172 F C -0.091 175.957 175.800 0.413 0.000 1.089 172 F CA -0.774 57.463 58.000 0.394 0.000 0.926 172 F CB 1.779 40.897 39.000 0.197 0.000 1.168 172 F HN 0.325 nan 8.300 nan 0.000 0.459 173 D N 2.189 122.933 120.400 0.573 0.000 2.462 173 D HA 0.191 4.789 4.640 -0.069 0.000 0.249 173 D C 0.303 176.726 176.300 0.204 0.000 1.117 173 D CA -0.304 53.804 54.000 0.180 0.000 0.900 173 D CB 0.557 41.261 40.800 -0.160 0.000 1.039 173 D HN 0.404 nan 8.370 nan 0.000 0.516 174 D N 2.380 122.912 120.400 0.221 0.000 2.178 174 D HA -0.162 4.436 4.640 -0.069 0.000 0.201 174 D C 1.669 177.944 176.300 -0.042 0.000 0.980 174 D CA 0.649 54.713 54.000 0.108 0.000 0.842 174 D CB 0.293 41.175 40.800 0.136 0.000 0.948 174 D HN 0.478 nan 8.370 nan 0.000 0.472 175 K N 0.304 120.682 120.400 -0.037 0.000 2.020 175 K HA -0.114 4.165 4.320 -0.069 0.000 0.212 175 K C 0.691 177.236 176.600 -0.092 0.000 1.050 175 K CA 1.008 57.257 56.287 -0.064 0.000 0.929 175 K CB 0.208 32.666 32.500 -0.071 0.000 0.714 175 K HN 0.113 nan 8.250 nan 0.000 0.443 182 K N 2.488 122.792 120.400 -0.160 0.000 2.168 182 K HA 0.721 5.000 4.320 -0.069 0.000 0.239 182 K C 0.418 176.990 176.600 -0.046 0.000 0.999 182 K CA -0.346 55.873 56.287 -0.113 0.000 0.900 182 K CB 0.849 33.283 32.500 -0.110 0.000 1.111 182 K HN 0.622 nan 8.250 nan 0.000 0.452 183 N N -0.315 118.378 118.700 -0.013 0.000 2.714 183 N HA -0.202 4.497 4.740 -0.069 0.000 0.250 183 N C 0.539 176.121 175.510 0.119 0.000 1.117 183 N CA 1.425 54.518 53.050 0.070 0.000 0.719 183 N CB -1.446 37.083 38.487 0.070 0.000 1.081 183 N HN 1.143 nan 8.380 nan 0.000 0.557 184 G N -1.519 107.282 108.800 0.001 0.000 2.153 184 G HA2 -0.304 3.614 3.960 -0.069 0.000 0.252 184 G HA3 -0.304 3.614 3.960 -0.069 0.000 0.252 184 G C 0.333 175.239 174.900 0.010 0.000 0.994 184 G CA 0.863 45.931 45.100 -0.054 0.000 0.698 184 G HN 1.241 nan 8.290 nan 0.000 0.521 185 V N -2.961 116.973 119.914 0.034 0.000 2.924 185 V HA 0.731 4.809 4.120 -0.069 0.000 0.305 185 V C 0.346 176.468 176.094 0.046 0.000 1.073 185 V CA -0.462 61.873 62.300 0.058 0.000 1.098 185 V CB 1.348 33.197 31.823 0.043 0.000 1.000 185 V HN 0.321 nan 8.190 nan 0.000 0.484 186 K N 3.674 124.133 120.400 0.099 0.000 2.378 186 K HA 0.623 4.901 4.320 -0.069 0.000 0.252 186 K C -1.091 175.618 176.600 0.182 0.000 0.931 186 K CA -0.711 55.656 56.287 0.134 0.000 0.794 186 K CB 2.504 35.144 32.500 0.233 0.000 1.181 186 K HN 0.673 nan 8.250 nan 0.000 0.425 187 I N 1.595 122.259 120.570 0.157 0.000 2.428 187 I HA 0.113 4.241 4.170 -0.069 0.000 0.289 187 I C -0.382 175.903 176.117 0.280 0.000 1.019 187 I CA -0.045 61.351 61.300 0.160 0.000 1.351 187 I CB 1.030 39.098 38.000 0.115 0.000 1.412 187 I HN 0.602 nan 8.210 nan 0.000 0.513 188 D N 5.790 126.319 120.400 0.214 0.000 2.696 188 D HA 0.364 4.962 4.640 -0.069 0.000 0.251 188 D C -0.135 176.239 176.300 0.122 0.000 1.188 188 D CA -0.457 53.682 54.000 0.232 0.000 0.876 188 D CB 1.395 42.253 40.800 0.097 0.000 1.334 188 D HN 0.396 nan 8.370 nan 0.000 0.540 189 L N 3.407 124.722 121.223 0.153 0.000 2.741 189 L HA 0.332 4.631 4.340 -0.069 0.000 0.237 189 L C 2.073 179.011 176.870 0.113 0.000 1.178 189 L CA -0.120 54.790 54.840 0.117 0.000 0.973 189 L CB 0.428 42.529 42.059 0.070 0.000 1.255 189 L HN 0.647 nan 8.230 nan 0.000 0.498 190 G N 0.175 109.036 108.800 0.102 0.000 2.470 190 G HA2 -0.172 3.747 3.960 -0.069 0.000 0.220 190 G HA3 -0.172 3.747 3.960 -0.069 0.000 0.220 190 G C 1.436 176.395 174.900 0.099 0.000 1.121 190 G CA 0.719 45.870 45.100 0.085 0.000 0.766 190 G HN 0.492 nan 8.290 nan 0.000 0.553 191 G N -0.229 108.659 108.800 0.147 0.000 2.813 191 G HA2 0.209 4.128 3.960 -0.069 0.000 0.209 191 G HA3 0.209 4.128 3.960 -0.069 0.000 0.209 191 G C 1.217 176.244 174.900 0.211 0.000 1.150 191 G CA 0.422 45.663 45.100 0.235 0.000 0.785 191 G HN 0.462 nan 8.290 nan 0.000 0.535 192 I N -1.364 119.291 120.570 0.141 0.000 4.730 192 I HA 0.319 4.448 4.170 -0.069 0.000 0.332 192 I C 2.362 178.488 176.117 0.015 0.000 1.299 192 I CA 0.524 61.818 61.300 -0.010 0.000 1.294 192 I CB 0.485 38.457 38.000 -0.047 0.000 1.317 192 I HN 0.075 nan 8.210 nan 0.000 0.457 193 A N 1.158 124.008 122.820 0.050 0.000 1.969 193 A HA -0.142 4.137 4.320 -0.069 0.000 0.218 193 A C 2.124 179.772 177.584 0.106 0.000 1.169 193 A CA 1.369 53.453 52.037 0.079 0.000 0.635 193 A CB -0.290 18.764 19.000 0.090 0.000 0.810 193 A HN 0.330 nan 8.150 nan 0.000 0.445 194 K N -0.671 119.763 120.400 0.057 0.000 2.026 194 K HA -0.103 4.175 4.320 -0.069 0.000 0.208 194 K C 2.170 178.780 176.600 0.017 0.000 1.048 194 K CA 1.146 57.452 56.287 0.031 0.000 0.929 194 K CB -0.468 32.038 32.500 0.009 0.000 0.713 194 K HN 0.457 nan 8.250 nan 0.000 0.439 195 G N 0.689 109.493 108.800 0.006 0.000 2.446 195 G HA2 -0.311 3.608 3.960 -0.069 0.000 0.217 195 G HA3 -0.311 3.608 3.960 -0.069 0.000 0.217 195 G C 1.426 176.341 174.900 0.025 0.000 1.168 195 G CA 0.898 45.991 45.100 -0.011 0.000 0.771 195 G HN 0.303 nan 8.290 nan 0.000 0.551 196 Y N 2.132 122.397 120.300 -0.059 0.000 2.097 196 Y HA -0.072 4.439 4.550 -0.066 0.000 0.282 196 Y C 2.917 178.809 175.900 -0.015 0.000 1.152 196 Y CA 1.549 59.622 58.100 -0.044 0.000 1.136 196 Y CB -0.625 37.786 38.460 -0.081 0.000 0.975 196 Y HN 0.250 nan 8.280 nan 0.000 0.498 197 A N 0.285 123.038 122.820 -0.111 0.000 1.908 197 A HA -0.167 4.112 4.320 -0.069 0.000 0.218 197 A C 2.345 179.841 177.584 -0.146 0.000 1.181 197 A CA 1.917 53.860 52.037 -0.156 0.000 0.627 197 A CB -1.177 17.816 19.000 -0.011 0.000 0.818 197 A HN 0.574 nan 8.150 nan 0.000 0.445 198 L N -0.627 120.541 121.223 -0.090 0.000 2.056 198 L HA -0.176 4.122 4.340 -0.069 0.000 0.207 198 L C 2.126 178.946 176.870 -0.083 0.000 1.078 198 L CA 1.385 56.183 54.840 -0.070 0.000 0.749 198 L CB -0.636 41.397 42.059 -0.044 0.000 0.901 198 L HN 0.291 nan 8.230 nan 0.000 0.433 199 D N -0.036 120.303 120.400 -0.101 0.000 2.117 199 D HA -0.153 4.445 4.640 -0.069 0.000 0.197 199 D C 2.353 178.578 176.300 -0.125 0.000 0.987 199 D CA 1.065 55.012 54.000 -0.089 0.000 0.829 199 D CB -0.119 40.643 40.800 -0.063 0.000 0.961 199 D HN 0.204 nan 8.370 nan 0.000 0.460 200 R N 0.545 120.902 120.500 -0.239 0.000 2.091 200 R HA -0.077 4.221 4.340 -0.069 0.000 0.238 200 R C 2.284 178.526 176.300 -0.097 0.000 1.136 200 R CA 1.194 57.169 56.100 -0.209 0.000 0.959 200 R CB -0.263 29.837 30.300 -0.333 0.000 0.856 200 R HN 0.102 nan 8.270 nan 0.000 0.437 201 A N 1.259 124.027 122.820 -0.087 0.000 1.883 201 A HA -0.242 4.037 4.320 -0.069 0.000 0.217 201 A C 2.137 179.714 177.584 -0.012 0.000 1.186 201 A CA 1.676 53.690 52.037 -0.038 0.000 0.624 201 A CB -0.568 18.404 19.000 -0.047 0.000 0.822 201 A HN 0.294 nan 8.150 nan 0.000 0.444 202 R N -0.376 120.112 120.500 -0.019 0.000 2.091 202 R HA -0.215 4.083 4.340 -0.069 0.000 0.238 202 R C 2.312 178.625 176.300 0.021 0.000 1.136 202 R CA 1.989 58.092 56.100 0.006 0.000 0.959 202 R CB -0.363 29.940 30.300 0.004 0.000 0.856 202 R HN 0.703 nan 8.270 nan 0.000 0.437 203 Q N 0.143 119.945 119.800 0.003 0.000 2.084 203 Q HA -0.153 4.145 4.340 -0.069 0.000 0.202 203 Q C 2.215 178.229 176.000 0.024 0.000 0.978 203 Q CA 1.872 57.679 55.803 0.007 0.000 0.844 203 Q CB -0.136 28.595 28.738 -0.012 0.000 0.898 203 Q HN 0.434 nan 8.270 nan 0.000 0.426 204 I N 0.650 121.242 120.570 0.038 0.000 2.179 204 I HA -0.308 3.820 4.170 -0.069 0.000 0.242 204 I C 2.453 178.699 176.117 0.214 0.000 1.088 204 I CA 1.058 62.414 61.300 0.094 0.000 1.357 204 I CB -0.460 37.614 38.000 0.123 0.000 1.051 204 I HN 0.189 nan 8.210 nan 0.000 0.409 205 A N 0.952 123.878 122.820 0.177 0.000 1.883 205 A HA -0.171 4.107 4.320 -0.069 0.000 0.217 205 A C 2.270 179.969 177.584 0.193 0.000 1.186 205 A CA 1.545 53.701 52.037 0.199 0.000 0.624 205 A CB -0.957 18.101 19.000 0.095 0.000 0.822 205 A HN 0.416 nan 8.150 nan 0.000 0.444 206 L N -0.447 120.845 121.223 0.115 0.000 2.275 206 L HA -0.098 4.201 4.340 -0.069 0.000 0.215 206 L C 2.646 179.554 176.870 0.065 0.000 1.119 206 L CA 1.050 55.942 54.840 0.086 0.000 0.790 206 L CB -0.362 41.733 42.059 0.060 0.000 0.919 206 L HN 0.300 nan 8.230 nan 0.000 0.443 207 S N -0.348 115.374 115.700 0.036 0.000 2.383 207 S HA -0.070 4.358 4.470 -0.069 0.000 0.227 207 S C 1.767 176.308 174.600 -0.097 0.000 1.026 207 S CA 1.129 59.292 58.200 -0.060 0.000 0.981 207 S CB -0.207 62.906 63.200 -0.145 0.000 0.818 207 S HN 0.250 nan 8.310 nan 0.000 0.472 208 F N 1.370 121.324 119.950 0.007 0.000 2.146 208 F HA 0.076 4.571 4.527 -0.054 0.000 0.298 208 F C 0.922 176.726 175.800 0.007 0.000 1.096 208 F CA 0.886 58.889 58.000 0.005 0.000 1.275 208 F CB 0.199 39.200 39.000 0.002 0.000 1.008 208 F HN 0.097 nan 8.300 nan 0.000 0.480 209 D N -0.878 119.647 120.400 0.209 0.000 2.613 209 D HA 0.053 4.651 4.640 -0.069 0.000 0.230 209 D C 0.439 176.794 176.300 0.092 0.000 1.365 209 D CA -0.185 53.890 54.000 0.124 0.000 0.976 209 D CB 0.755 41.621 40.800 0.110 0.000 1.415 209 D HN 0.399 nan 8.370 nan 0.000 0.589 210 E N 2.228 122.468 120.200 0.066 0.000 2.331 210 E HA -0.179 4.129 4.350 -0.069 0.000 0.199 210 E C 0.159 176.795 176.600 0.060 0.000 1.008 210 E CA 0.779 57.213 56.400 0.056 0.000 0.843 210 E CB 0.012 29.736 29.700 0.040 0.000 0.761 210 E HN 0.175 nan 8.360 nan 0.000 0.507 211 N N 0.772 119.509 118.700 0.062 0.000 2.214 211 N HA 0.202 4.900 4.740 -0.069 0.000 0.214 211 N C -0.242 175.313 175.510 0.076 0.000 1.132 211 N CA 0.431 53.519 53.050 0.063 0.000 0.856 211 N CB 0.903 39.419 38.487 0.049 0.000 1.020 211 N HN 0.229 nan 8.380 nan 0.000 0.509 212 A N 0.915 123.785 122.820 0.084 0.000 2.466 212 A HA 0.395 4.673 4.320 -0.069 0.000 0.238 212 A C 0.926 178.591 177.584 0.136 0.000 1.074 212 A CA 0.211 52.304 52.037 0.094 0.000 0.774 212 A CB 0.105 19.159 19.000 0.090 0.000 1.015 212 A HN 0.283 nan 8.150 nan 0.000 0.498 213 T N -1.628 113.038 114.554 0.187 0.000 2.887 213 T HA 0.885 5.193 4.350 -0.069 0.000 0.292 213 T C 0.164 175.123 174.700 0.431 0.000 1.087 213 T CA 0.179 62.472 62.100 0.323 0.000 1.009 213 T CB 1.559 70.662 68.868 0.392 0.000 1.203 213 T HN 2.629 nan 8.240 nan 0.000 0.518 214 G N 0.318 109.415 108.800 0.494 0.000 2.280 214 G HA2 0.402 4.320 3.960 -0.069 0.000 0.277 214 G HA3 0.402 4.320 3.960 -0.069 0.000 0.277 214 G C -1.343 173.394 174.900 -0.273 0.000 1.288 214 G CA -0.268 44.885 45.100 0.088 0.000 1.075 214 G HN 1.903 nan 8.290 nan 0.000 0.480 215 F N -1.554 118.065 119.950 -0.550 0.000 2.693 215 F HA 0.820 5.316 4.527 -0.052 0.000 0.309 215 F C -0.397 175.205 175.800 -0.331 0.000 1.129 215 F CA -0.920 56.762 58.000 -0.530 0.000 0.948 215 F CB 1.442 39.929 39.000 -0.855 0.000 1.315 215 F HN 1.203 nan 8.300 nan 0.000 0.447 216 V N -0.525 119.360 119.914 -0.049 0.000 2.680 216 V HA 0.805 4.883 4.120 -0.069 0.000 0.309 216 V C -1.041 175.095 176.094 0.069 0.000 1.052 216 V CA -0.550 61.706 62.300 -0.072 0.000 0.908 216 V CB 1.652 33.425 31.823 -0.083 0.000 1.001 216 V HN 1.088 nan 8.190 nan 0.000 0.431 217 E N 2.494 122.721 120.200 0.044 0.000 2.293 217 E HA 0.787 5.096 4.350 -0.069 0.000 0.270 217 E C -1.390 175.201 176.600 -0.015 0.000 0.879 217 E CA -0.761 55.664 56.400 0.042 0.000 0.756 217 E CB 2.350 32.104 29.700 0.090 0.000 1.208 217 E HN 1.275 nan 8.360 nan 0.000 0.428 218 A N 2.029 124.838 122.820 -0.017 0.000 2.414 218 A HA 0.591 4.869 4.320 -0.069 0.000 0.286 218 A C 0.355 177.932 177.584 -0.012 0.000 1.073 218 A CA -0.067 51.956 52.037 -0.024 0.000 0.727 218 A CB 0.820 19.807 19.000 -0.021 0.000 1.215 218 A HN 0.959 nan 8.150 nan 0.000 0.430 219 G N 1.182 109.978 108.800 -0.007 0.000 2.395 219 G HA2 0.147 4.066 3.960 -0.069 0.000 0.300 219 G HA3 0.147 4.066 3.960 -0.069 0.000 0.300 219 G C 1.651 176.562 174.900 0.019 0.000 0.998 219 G CA 1.650 46.758 45.100 0.012 0.000 1.046 219 G HN 2.871 nan 8.290 nan 0.000 0.513 220 G N -1.195 107.611 108.800 0.011 0.000 2.299 220 G HA2 -0.259 3.659 3.960 -0.069 0.000 0.237 220 G HA3 -0.259 3.659 3.960 -0.069 0.000 0.237 220 G C 0.218 175.114 174.900 -0.007 0.000 1.027 220 G CA 0.640 45.748 45.100 0.014 0.000 0.619 220 G HN 0.884 nan 8.290 nan 0.000 0.513 221 D N 0.508 120.901 120.400 -0.011 0.000 2.302 221 D HA 0.581 5.180 4.640 -0.069 0.000 0.248 221 D C 0.210 176.492 176.300 -0.031 0.000 1.094 221 D CA 0.110 54.096 54.000 -0.022 0.000 0.897 221 D CB 1.983 42.769 40.800 -0.023 0.000 1.200 221 D HN 0.316 nan 8.370 nan 0.000 0.429 222 V N 1.984 121.870 119.914 -0.046 0.000 2.760 222 V HA 0.466 4.544 4.120 -0.069 0.000 0.309 222 V C -0.290 175.775 176.094 -0.049 0.000 1.077 222 V CA -0.905 61.361 62.300 -0.056 0.000 0.910 222 V CB 2.270 34.013 31.823 -0.134 0.000 1.008 222 V HN 0.346 nan 8.190 nan 0.000 0.424 223 R N 4.065 124.548 120.500 -0.029 0.000 2.480 223 R HA 0.613 4.912 4.340 -0.069 0.000 0.306 223 R C -1.024 175.264 176.300 -0.020 0.000 0.958 223 R CA -0.548 55.537 56.100 -0.024 0.000 0.861 223 R CB 0.976 31.263 30.300 -0.021 0.000 1.171 223 R HN 0.557 nan 8.270 nan 0.000 0.445 224 I N 6.891 127.454 120.570 -0.013 0.000 2.496 224 I HA 0.067 4.196 4.170 -0.069 0.000 0.285 224 I C 1.470 177.613 176.117 0.044 0.000 1.080 224 I CA 0.031 61.332 61.300 0.002 0.000 1.404 224 I CB 0.648 38.701 38.000 0.088 0.000 1.403 224 I HN 0.804 nan 8.210 nan 0.000 0.539 225 I N 4.329 124.927 120.570 0.046 0.000 2.296 225 I HA 0.101 4.229 4.170 -0.069 0.000 0.242 225 I C 1.206 177.406 176.117 0.138 0.000 1.087 225 I CA 0.708 62.054 61.300 0.076 0.000 1.393 225 I CB 0.039 38.073 38.000 0.057 0.000 1.093 225 I HN 0.720 nan 8.210 nan 0.000 0.421 226 G N -0.270 108.668 108.800 0.230 0.000 2.623 226 G HA2 0.458 4.377 3.960 -0.069 0.000 0.290 226 G HA3 0.458 4.377 3.960 -0.069 0.000 0.290 226 G C -3.073 172.087 174.900 0.433 0.000 1.437 226 G CA -0.783 44.474 45.100 0.262 0.000 0.798 226 G HN -0.288 nan 8.290 nan 0.000 0.488 227 P HA 0.197 nan 4.420 nan 0.000 0.272 227 P C -0.355 176.995 177.300 0.084 0.000 1.223 227 P CA -0.301 62.919 63.100 0.200 0.000 0.784 227 P CB 0.826 32.567 31.700 0.068 0.000 0.923 228 K N 2.393 122.540 120.400 -0.422 0.000 2.416 228 K HA 0.054 4.332 4.320 -0.069 0.000 0.283 228 K C -0.255 176.251 176.600 -0.157 0.000 1.037 228 K CA -0.071 55.750 56.287 -0.776 0.000 0.995 228 K CB -0.650 30.904 32.500 -1.576 0.000 0.938 228 K HN 0.291 nan 8.250 nan 0.000 0.475 229 F N 2.494 122.594 119.950 0.251 0.000 3.100 229 F HA -0.252 4.214 4.527 -0.102 0.000 0.284 229 F C 1.215 177.049 175.800 0.057 0.000 0.875 229 F CA 1.346 59.464 58.000 0.197 0.000 1.039 229 F CB -2.160 36.986 39.000 0.243 0.000 1.111 229 F HN 0.983 nan 8.300 nan 0.000 0.575 230 G N -0.880 108.016 108.800 0.161 0.000 2.189 230 G HA2 -0.399 3.519 3.960 -0.069 0.000 0.267 230 G HA3 -0.399 3.519 3.960 -0.069 0.000 0.267 230 G C 1.115 175.985 174.900 -0.050 0.000 0.975 230 G CA 0.919 46.059 45.100 0.067 0.000 0.644 230 G HN 0.547 nan 8.290 nan 0.000 0.537 231 K N -1.944 118.345 120.400 -0.185 0.000 2.585 231 K HA 0.275 4.553 4.320 -0.069 0.000 0.210 231 K C -0.015 176.307 176.600 -0.463 0.000 1.504 231 K CA 0.050 56.077 56.287 -0.434 0.000 1.029 231 K CB 0.951 32.940 32.500 -0.853 0.000 1.332 231 K HN 0.312 nan 8.250 nan 0.000 0.569 232 Y N 1.929 122.203 120.300 -0.043 0.000 2.528 232 Y HA 0.348 4.850 4.550 -0.079 0.000 0.335 232 Y C -2.426 173.366 175.900 -0.180 0.000 1.093 232 Y CA -3.101 54.946 58.100 -0.088 0.000 1.134 232 Y CB 0.603 39.014 38.460 -0.082 0.000 1.253 232 Y HN -0.119 nan 8.280 nan 0.000 0.478 233 P HA -0.010 nan 4.420 nan 0.000 0.275 233 P C -1.203 176.040 177.300 -0.095 0.000 1.228 233 P CA -0.304 62.838 63.100 0.070 0.000 0.786 233 P CB 0.753 32.590 31.700 0.229 0.000 0.927 234 W N 1.340 122.657 121.300 0.030 0.000 2.272 234 W HA 0.317 4.907 4.660 -0.117 0.000 0.318 234 W C -0.146 176.282 176.519 -0.151 0.000 1.255 234 W CA -0.261 57.027 57.345 -0.095 0.000 1.200 234 W CB 0.548 29.895 29.460 -0.188 0.000 1.170 234 W HN 0.029 nan 8.180 nan 0.000 0.549 235 V N 5.773 125.684 119.914 -0.006 0.000 2.350 235 V HA 0.368 4.446 4.120 -0.069 0.000 0.276 235 V C -0.039 175.979 176.094 -0.126 0.000 1.028 235 V CA -0.829 61.324 62.300 -0.245 0.000 0.860 235 V CB 0.388 32.032 31.823 -0.299 0.000 0.990 235 V HN 0.340 nan 8.190 nan 0.000 0.453 236 I N 3.914 124.408 120.570 -0.127 0.000 2.436 236 I HA 0.560 4.688 4.170 -0.069 0.000 0.289 236 I C 0.802 176.906 176.117 -0.022 0.000 1.010 236 I CA -0.382 60.868 61.300 -0.084 0.000 1.098 236 I CB 1.928 39.853 38.000 -0.126 0.000 1.266 236 I HN 0.688 nan 8.210 nan 0.000 0.434 237 G N 5.611 114.383 108.800 -0.047 0.000 2.353 237 G HA2 0.479 4.397 3.960 -0.069 0.000 0.284 237 G HA3 0.479 4.397 3.960 -0.069 0.000 0.284 237 G C -0.402 174.379 174.900 -0.198 0.000 1.172 237 G CA -0.301 44.637 45.100 -0.271 0.000 0.854 237 G HN 0.354 nan 8.290 nan 0.000 0.485 238 V N 2.964 122.753 119.914 -0.208 0.000 2.432 238 V HA 0.256 4.335 4.120 -0.069 0.000 0.271 238 V C 0.726 176.744 176.094 -0.128 0.000 1.046 238 V CA -0.847 61.398 62.300 -0.092 0.000 0.945 238 V CB 0.644 32.460 31.823 -0.012 0.000 0.992 238 V HN 0.873 nan 8.190 nan 0.000 0.471 239 K N 2.592 122.938 120.400 -0.090 0.000 2.218 239 K HA 0.255 4.534 4.320 -0.069 0.000 0.276 239 K C -0.211 176.318 176.600 -0.120 0.000 1.022 239 K CA -0.782 55.429 56.287 -0.127 0.000 0.946 239 K CB 1.235 33.646 32.500 -0.149 0.000 1.000 239 K HN 0.730 nan 8.250 nan 0.000 0.468 240 D N 2.722 123.038 120.400 -0.139 0.000 2.401 240 D HA 0.136 4.735 4.640 -0.069 0.000 0.254 240 D C -1.268 174.905 176.300 -0.212 0.000 1.192 240 D CA -2.205 51.724 54.000 -0.119 0.000 0.885 240 D CB 1.339 42.076 40.800 -0.104 0.000 1.147 240 D HN 0.385 nan 8.370 nan 0.000 0.478 241 P HA -0.024 nan 4.420 nan 0.000 0.234 241 P C 0.299 177.364 177.300 -0.391 0.000 1.167 241 P CA 0.487 63.431 63.100 -0.259 0.000 0.763 241 P CB 0.432 32.225 31.700 0.156 0.000 0.835 242 R N -0.260 120.045 120.500 -0.324 0.000 2.661 242 R HA 0.541 4.840 4.340 -0.069 0.000 0.429 242 R C 0.531 176.705 176.300 -0.210 0.000 1.044 242 R CA -0.020 55.865 56.100 -0.358 0.000 1.065 242 R CB 1.136 31.128 30.300 -0.514 0.000 1.377 242 R HN 0.141 nan 8.270 nan 0.000 0.600 243 G N -0.649 108.035 108.800 -0.193 0.000 2.495 243 G HA2 0.147 4.065 3.960 -0.069 0.000 0.294 243 G HA3 0.147 4.065 3.960 -0.069 0.000 0.294 243 G C -0.791 174.027 174.900 -0.136 0.000 1.397 243 G CA -0.436 44.583 45.100 -0.134 0.000 0.790 243 G HN -0.123 nan 8.290 nan 0.000 0.486 244 D N 0.164 120.506 120.400 -0.097 0.000 2.339 244 D HA 0.118 4.716 4.640 -0.069 0.000 0.217 244 D C 0.523 176.778 176.300 -0.075 0.000 1.050 244 D CA 0.213 54.161 54.000 -0.086 0.000 0.856 244 D CB 0.351 41.115 40.800 -0.059 0.000 0.922 244 D HN 0.534 nan 8.370 nan 0.000 0.518 245 D N -0.175 120.181 120.400 -0.074 0.000 2.348 245 D HA 0.100 4.698 4.640 -0.069 0.000 0.249 245 D C 0.239 176.480 176.300 -0.097 0.000 1.110 245 D CA -0.561 53.402 54.000 -0.062 0.000 0.967 245 D CB 1.821 42.594 40.800 -0.044 0.000 1.139 245 D HN -0.278 nan 8.370 nan 0.000 0.466 246 V N 1.031 120.876 119.914 -0.115 0.000 2.465 246 V HA 0.095 4.173 4.120 -0.069 0.000 0.279 246 V C 1.391 177.372 176.094 -0.187 0.000 1.045 246 V CA -0.599 61.569 62.300 -0.221 0.000 0.938 246 V CB 1.154 32.729 31.823 -0.414 0.000 0.986 246 V HN 0.582 nan 8.190 nan 0.000 0.467 247 I N -0.518 119.950 120.570 -0.169 0.000 3.783 247 I HA 0.473 4.601 4.170 -0.069 0.000 0.310 247 I C 0.264 176.324 176.117 -0.094 0.000 1.274 247 I CA 0.569 61.808 61.300 -0.101 0.000 1.294 247 I CB 0.485 38.446 38.000 -0.065 0.000 1.051 247 I HN 0.554 nan 8.210 nan 0.000 0.435 248 D N -0.560 119.732 120.400 -0.180 0.000 2.685 248 D HA 0.375 4.973 4.640 -0.069 0.000 0.236 248 D C -1.941 174.198 176.300 -0.267 0.000 1.233 248 D CA -0.370 53.583 54.000 -0.078 0.000 0.760 248 D CB 1.616 42.467 40.800 0.085 0.000 1.410 248 D HN -0.019 nan 8.370 nan 0.000 0.439 249 Y N 0.837 121.177 120.300 0.067 0.000 2.364 249 Y HA 0.555 5.063 4.550 -0.071 0.000 0.340 249 Y C 0.256 176.134 175.900 -0.037 0.000 0.975 249 Y CA -0.831 57.244 58.100 -0.041 0.000 1.089 249 Y CB 1.509 39.909 38.460 -0.099 0.000 1.192 249 Y HN 0.290 nan 8.280 nan 0.000 0.454 250 I N -0.661 119.905 120.570 -0.008 0.000 2.910 250 I HA 0.677 4.805 4.170 -0.069 0.000 0.310 250 I C -1.826 174.156 176.117 -0.226 0.000 1.043 250 I CA -1.277 60.017 61.300 -0.010 0.000 1.053 250 I CB 2.389 40.347 38.000 -0.070 0.000 1.242 250 I HN 0.364 nan 8.210 nan 0.000 0.452 251 Y N 4.093 124.458 120.300 0.109 0.000 2.326 251 Y HA 0.675 5.182 4.550 -0.070 0.000 0.331 251 Y C -0.766 175.230 175.900 0.160 0.000 0.962 251 Y CA -0.622 57.545 58.100 0.112 0.000 1.167 251 Y CB 1.808 40.314 38.460 0.076 0.000 1.148 251 Y HN 0.331 nan 8.280 nan 0.000 0.463 252 L N 4.186 125.555 121.223 0.243 0.000 2.372 252 L HA 0.479 4.778 4.340 -0.069 0.000 0.274 252 L C 0.596 177.627 176.870 0.268 0.000 0.988 252 L CA -0.601 54.380 54.840 0.235 0.000 0.833 252 L CB 2.096 44.233 42.059 0.130 0.000 1.236 252 L HN 0.639 nan 8.230 nan 0.000 0.410 253 K N 0.962 121.499 120.400 0.229 0.000 2.400 253 K HA 0.107 4.386 4.320 -0.069 0.000 0.194 253 K C 0.392 177.120 176.600 0.213 0.000 1.033 253 K CA 0.268 56.680 56.287 0.209 0.000 1.021 253 K CB 0.479 33.058 32.500 0.131 0.000 0.808 253 K HN 0.712 nan 8.250 nan 0.000 0.505 254 S N -1.707 114.104 115.700 0.185 0.000 2.636 254 S HA 0.665 5.094 4.470 -0.069 0.000 0.268 254 S C 0.086 174.749 174.600 0.106 0.000 1.159 254 S CA -0.439 57.846 58.200 0.141 0.000 0.815 254 S CB 1.588 64.860 63.200 0.120 0.000 1.130 254 S HN 0.315 nan 8.310 nan 0.000 0.471 255 G N 0.519 109.363 108.800 0.073 0.000 2.542 255 G HA2 0.428 4.346 3.960 -0.069 0.000 0.235 255 G HA3 0.428 4.346 3.960 -0.069 0.000 0.235 255 G C -0.145 174.758 174.900 0.006 0.000 1.286 255 G CA -0.076 45.047 45.100 0.039 0.000 0.904 255 G HN 2.327 nan 8.290 nan 0.000 0.577 256 A N -2.234 120.571 122.820 -0.026 0.000 2.609 256 A HA 0.975 5.253 4.320 -0.069 0.000 0.291 256 A C -0.803 176.741 177.584 -0.067 0.000 1.096 256 A CA 0.416 52.428 52.037 -0.041 0.000 0.684 256 A CB 1.910 20.893 19.000 -0.028 0.000 1.282 256 A HN 2.334 nan 8.150 nan 0.000 0.412 257 V N -0.075 119.802 119.914 -0.062 0.000 2.841 257 V HA 0.891 4.969 4.120 -0.069 0.000 0.310 257 V C -0.517 175.560 176.094 -0.029 0.000 1.090 257 V CA 0.288 62.559 62.300 -0.048 0.000 0.930 257 V CB 1.674 33.463 31.823 -0.056 0.000 1.014 257 V HN 2.239 nan 8.190 nan 0.000 0.425 258 A N 3.769 126.584 122.820 -0.009 0.000 2.515 258 A HA 0.909 5.187 4.320 -0.069 0.000 0.298 258 A C -0.547 177.043 177.584 0.010 0.000 1.059 258 A CA -0.531 51.500 52.037 -0.011 0.000 0.698 258 A CB 2.298 21.279 19.000 -0.033 0.000 1.289 258 A HN 0.818 nan 8.150 nan 0.000 0.404 259 T N 1.542 116.102 114.554 0.009 0.000 2.848 259 T HA 0.614 4.922 4.350 -0.069 0.000 0.285 259 T C -0.312 174.371 174.700 -0.029 0.000 0.995 259 T CA -0.245 61.866 62.100 0.020 0.000 0.970 259 T CB 1.451 70.357 68.868 0.063 0.000 0.976 259 T HN 0.557 nan 8.240 nan 0.000 0.441 260 S N 1.351 117.023 115.700 -0.045 0.000 2.472 260 S HA 0.867 5.295 4.470 -0.069 0.000 0.303 260 S C 0.173 174.632 174.600 -0.235 0.000 1.099 260 S CA -0.746 57.349 58.200 -0.176 0.000 1.077 260 S CB 1.625 64.710 63.200 -0.191 0.000 1.031 260 S HN 0.997 nan 8.310 nan 0.000 0.487 261 G N 0.604 109.071 108.800 -0.554 0.000 2.690 261 G HA2 0.474 4.393 3.960 -0.069 0.000 0.291 261 G HA3 0.474 4.393 3.960 -0.069 0.000 0.291 261 G C -0.599 173.816 174.900 -0.809 0.000 1.403 261 G CA -0.816 43.885 45.100 -0.666 0.000 0.864 261 G HN 0.612 nan 8.290 nan 0.000 0.480 262 D N -1.375 118.726 120.400 -0.499 0.000 2.324 262 D HA -0.011 4.587 4.640 -0.069 0.000 0.235 262 D C 0.874 177.008 176.300 -0.275 0.000 1.095 262 D CA 0.276 53.970 54.000 -0.510 0.000 0.871 262 D CB -0.235 40.366 40.800 -0.331 0.000 0.906 262 D HN 0.508 nan 8.370 nan 0.000 0.522 263 Y N -1.754 118.497 120.300 -0.082 0.000 2.481 263 Y HA 0.483 4.991 4.550 -0.070 0.000 0.247 263 Y C 1.580 177.608 175.900 0.213 0.000 1.151 263 Y CA -0.803 57.337 58.100 0.067 0.000 1.238 263 Y CB -0.232 38.210 38.460 -0.031 0.000 1.179 263 Y HN -0.122 nan 8.280 nan 0.000 0.524 264 E N 1.167 121.317 120.200 -0.085 0.000 2.046 264 E HA -0.028 4.281 4.350 -0.069 0.000 0.190 264 E C 0.293 176.913 176.600 0.033 0.000 0.982 264 E CA 1.057 57.447 56.400 -0.017 0.000 0.800 264 E CB 0.172 29.786 29.700 -0.144 0.000 0.756 264 E HN 0.047 nan 8.360 nan 0.000 0.449 265 R N -0.082 120.467 120.500 0.081 0.000 2.631 265 R HA 0.296 4.595 4.340 -0.069 0.000 0.289 265 R C -2.039 174.480 176.300 0.367 0.000 1.303 265 R CA -0.531 55.615 56.100 0.076 0.000 0.989 265 R CB 0.235 30.369 30.300 -0.277 0.000 1.208 265 R HN 0.340 nan 8.270 nan 0.000 0.461 266 Y N 1.565 122.042 120.300 0.294 0.000 2.625 266 Y HA 0.881 5.389 4.550 -0.070 0.000 0.338 266 Y C -1.273 174.882 175.900 0.425 0.000 1.123 266 Y CA -1.970 56.355 58.100 0.376 0.000 1.046 266 Y CB 1.342 39.928 38.460 0.209 0.000 1.299 266 Y HN 0.574 nan 8.280 nan 0.000 0.464 267 F N 0.292 120.509 119.950 0.444 0.000 2.640 267 F HA 0.876 5.361 4.527 -0.070 0.000 0.324 267 F C -1.988 174.074 175.800 0.438 0.000 1.077 267 F CA -1.677 56.491 58.000 0.280 0.000 0.965 267 F CB 1.551 40.650 39.000 0.166 0.000 1.351 267 F HN 0.585 nan 8.300 nan 0.000 0.487 268 V N 2.214 122.367 119.914 0.398 0.000 2.638 268 V HA 0.819 4.897 4.120 -0.069 0.000 0.306 268 V C -1.763 174.543 176.094 0.353 0.000 1.052 268 V CA -0.660 61.809 62.300 0.280 0.000 0.885 268 V CB 1.920 33.879 31.823 0.226 0.000 0.999 268 V HN 0.839 nan 8.190 nan 0.000 0.424 269 V N 5.578 125.711 119.914 0.365 0.000 2.569 269 V HA 0.502 4.580 4.120 -0.069 0.000 0.301 269 V C -0.476 175.777 176.094 0.264 0.000 1.044 269 V CA -0.643 61.857 62.300 0.334 0.000 0.874 269 V CB 1.668 33.713 31.823 0.370 0.000 1.002 269 V HN 0.986 nan 8.190 nan 0.000 0.424 270 D N 4.118 124.622 120.400 0.174 0.000 2.689 270 D HA -0.193 4.405 4.640 -0.069 0.000 0.237 270 D C 1.326 177.689 176.300 0.105 0.000 1.148 270 D CA 1.810 55.886 54.000 0.126 0.000 0.656 270 D CB -1.043 39.832 40.800 0.124 0.000 1.050 270 D HN 1.517 nan 8.370 nan 0.000 0.426 271 G N -2.401 106.455 108.800 0.093 0.000 2.179 271 G HA2 -0.303 3.615 3.960 -0.069 0.000 0.260 271 G HA3 -0.303 3.615 3.960 -0.069 0.000 0.260 271 G C 0.358 175.269 174.900 0.019 0.000 0.977 271 G CA 0.358 45.491 45.100 0.054 0.000 0.641 271 G HN 0.637 nan 8.290 nan 0.000 0.533 272 V N 0.856 120.780 119.914 0.016 0.000 2.483 272 V HA 0.618 4.696 4.120 -0.069 0.000 0.295 272 V C 0.741 176.650 176.094 -0.307 0.000 1.035 272 V CA -0.907 61.303 62.300 -0.150 0.000 0.896 272 V CB 1.764 33.476 31.823 -0.184 0.000 0.986 272 V HN 0.441 nan 8.190 nan 0.000 0.447 273 R N 2.925 123.188 120.500 -0.394 0.000 2.297 273 R HA 0.433 4.731 4.340 -0.069 0.000 0.308 273 R C -1.755 174.147 176.300 -0.662 0.000 1.029 273 R CA -0.346 55.545 56.100 -0.349 0.000 0.929 273 R CB 0.634 30.777 30.300 -0.261 0.000 1.046 273 R HN 0.674 nan 8.270 nan 0.000 0.461 274 Y N 4.197 124.344 120.300 -0.254 0.000 2.338 274 Y HA 0.244 4.752 4.550 -0.070 0.000 0.328 274 Y C -0.094 175.755 175.900 -0.084 0.000 0.965 274 Y CA -0.832 57.051 58.100 -0.362 0.000 1.208 274 Y CB 1.094 39.154 38.460 -0.666 0.000 1.132 274 Y HN 0.726 nan 8.280 nan 0.000 0.469 275 H N -1.036 118.080 119.070 0.077 0.000 2.676 275 H HA 0.326 4.840 4.556 -0.069 0.000 0.352 275 H C 0.809 175.985 175.328 -0.253 0.000 1.193 275 H CA -0.956 55.141 56.048 0.081 0.000 1.243 275 H CB 0.727 30.475 29.762 -0.024 0.000 1.751 275 H HN 0.654 nan 8.280 nan 0.000 0.567 276 H N 0.993 119.780 119.070 -0.472 0.000 2.547 276 H HA 0.136 4.651 4.556 -0.069 0.000 0.266 276 H C -0.204 174.806 175.328 -0.530 0.000 0.988 276 H CA 0.059 55.475 56.048 -1.054 0.000 1.147 276 H CB -0.181 28.973 29.762 -1.013 0.000 1.365 276 H HN 0.511 nan 8.280 nan 0.000 0.589 277 I N 3.105 123.248 120.570 -0.711 0.000 2.243 277 I HA 0.110 4.239 4.170 -0.069 0.000 0.297 277 I C -0.020 175.938 176.117 -0.266 0.000 1.161 277 I CA -0.187 60.748 61.300 -0.608 0.000 1.298 277 I CB 0.207 37.732 38.000 -0.792 0.000 1.475 277 I HN -0.017 nan 8.210 nan 0.000 0.561 278 L N 4.166 125.206 121.223 -0.305 0.000 2.371 278 L HA 0.216 4.514 4.340 -0.069 0.000 0.272 278 L C 0.620 177.455 176.870 -0.059 0.000 1.124 278 L CA -0.379 54.343 54.840 -0.197 0.000 0.816 278 L CB 0.540 42.474 42.059 -0.208 0.000 1.129 278 L HN 0.451 nan 8.230 nan 0.000 0.448 279 D N 4.283 124.694 120.400 0.019 0.000 2.338 279 D HA 0.101 4.700 4.640 -0.069 0.000 0.255 279 D C -1.747 174.587 176.300 0.056 0.000 1.237 279 D CA -1.811 52.228 54.000 0.065 0.000 0.883 279 D CB 1.573 42.434 40.800 0.102 0.000 1.087 279 D HN 0.207 nan 8.370 nan 0.000 0.485 280 P HA -0.099 nan 4.420 nan 0.000 0.225 280 P C 1.103 178.443 177.300 0.066 0.000 1.148 280 P CA 0.803 63.928 63.100 0.041 0.000 0.779 280 P CB 0.205 31.924 31.700 0.031 0.000 0.780 281 S N -2.310 113.437 115.700 0.079 0.000 2.501 281 S HA -0.033 4.395 4.470 -0.069 0.000 0.220 281 S C 1.701 176.360 174.600 0.098 0.000 0.997 281 S CA 1.268 59.517 58.200 0.081 0.000 0.919 281 S CB -1.318 61.929 63.200 0.080 0.000 0.778 281 S HN 0.253 nan 8.310 nan 0.000 0.523 282 T N -3.682 110.950 114.554 0.129 0.000 2.978 282 T HA 0.500 4.808 4.350 -0.069 0.000 0.248 282 T C 1.679 176.521 174.700 0.237 0.000 1.018 282 T CA 0.861 63.082 62.100 0.202 0.000 1.026 282 T CB -0.178 68.842 68.868 0.254 0.000 1.032 282 T HN 1.187 nan 8.240 nan 0.000 0.485 283 G N 0.631 109.526 108.800 0.157 0.000 2.162 283 G HA2 -0.225 3.694 3.960 -0.069 0.000 0.260 283 G HA3 -0.225 3.694 3.960 -0.069 0.000 0.260 283 G C -0.175 174.781 174.900 0.093 0.000 0.976 283 G CA 0.405 45.570 45.100 0.108 0.000 0.655 283 G HN 0.651 nan 8.290 nan 0.000 0.533 284 Y N -0.048 120.364 120.300 0.187 0.000 2.528 284 Y HA 0.570 5.078 4.550 -0.070 0.000 0.335 284 Y C -2.020 173.812 175.900 -0.113 0.000 1.093 284 Y CA -2.568 55.627 58.100 0.157 0.000 1.134 284 Y CB 1.496 40.087 38.460 0.218 0.000 1.253 284 Y HN -0.099 nan 8.280 nan 0.000 0.478 285 P HA -0.006 nan 4.420 nan 0.000 0.262 285 P C -0.989 176.283 177.300 -0.048 0.000 1.182 285 P CA 0.166 63.028 63.100 -0.397 0.000 0.761 285 P CB 0.321 31.549 31.700 -0.786 0.000 0.795 286 A N 4.712 127.619 122.820 0.145 0.000 2.477 286 A HA 0.296 4.575 4.320 -0.069 0.000 0.246 286 A C 0.467 178.230 177.584 0.299 0.000 1.078 286 A CA 0.079 52.268 52.037 0.253 0.000 0.770 286 A CB 0.020 19.236 19.000 0.360 0.000 1.011 286 A HN 0.358 nan 8.150 nan 0.000 0.494 287 R N 0.585 121.151 120.500 0.110 0.000 2.856 287 R HA 0.705 5.003 4.340 -0.069 0.000 0.258 287 R C 0.964 177.218 176.300 -0.076 0.000 1.066 287 R CA -0.070 56.061 56.100 0.052 0.000 1.045 287 R CB 0.919 31.234 30.300 0.025 0.000 1.178 287 R HN 1.718 nan 8.270 nan 0.000 0.499 288 G N -0.722 108.015 108.800 -0.105 0.000 2.175 288 G HA2 -0.239 3.679 3.960 -0.069 0.000 0.244 288 G HA3 -0.239 3.679 3.960 -0.069 0.000 0.244 288 G C -0.451 174.254 174.900 -0.325 0.000 0.982 288 G CA 0.127 45.112 45.100 -0.191 0.000 0.641 288 G HN 0.377 nan 8.290 nan 0.000 0.527 289 V N -0.594 119.090 119.914 -0.383 0.000 2.733 289 V HA 0.605 4.684 4.120 -0.069 0.000 0.306 289 V C 0.496 176.440 176.094 -0.251 0.000 1.084 289 V CA -0.847 61.134 62.300 -0.533 0.000 0.905 289 V CB 1.656 32.905 31.823 -0.956 0.000 1.010 289 V HN 0.174 nan 8.190 nan 0.000 0.424 290 W N 2.003 123.162 121.300 -0.234 0.000 2.574 290 W HA 0.281 4.900 4.660 -0.070 0.000 0.282 290 W C 1.054 177.632 176.519 0.099 0.000 1.197 290 W CA 0.762 58.079 57.345 -0.047 0.000 1.376 290 W CB -0.028 29.410 29.460 -0.036 0.000 1.091 290 W HN 0.723 nan 8.180 nan 0.000 0.569 291 S N -1.259 114.589 115.700 0.248 0.000 2.565 291 S HA 0.673 5.102 4.470 -0.069 0.000 0.269 291 S C -1.409 173.242 174.600 0.084 0.000 1.153 291 S CA -0.883 57.454 58.200 0.228 0.000 0.835 291 S CB 2.545 65.898 63.200 0.254 0.000 1.122 291 S HN -0.248 nan 8.310 nan 0.000 0.462 292 V N 1.521 121.503 119.914 0.113 0.000 2.623 292 V HA 0.682 4.760 4.120 -0.069 0.000 0.304 292 V C -0.635 175.469 176.094 0.016 0.000 1.054 292 V CA -0.374 61.930 62.300 0.006 0.000 0.882 292 V CB 2.086 33.914 31.823 0.009 0.000 1.002 292 V HN 1.064 nan 8.190 nan 0.000 0.424 293 T N 6.154 120.693 114.554 -0.025 0.000 2.792 293 T HA 0.650 4.958 4.350 -0.069 0.000 0.280 293 T C -0.657 174.091 174.700 0.079 0.000 0.990 293 T CA -0.327 61.792 62.100 0.032 0.000 0.960 293 T CB 1.044 69.943 68.868 0.053 0.000 0.939 293 T HN 0.302 nan 8.240 nan 0.000 0.439 294 I N 4.006 124.638 120.570 0.103 0.000 2.436 294 I HA 0.458 4.586 4.170 -0.069 0.000 0.289 294 I C -0.158 176.012 176.117 0.089 0.000 1.010 294 I CA -0.942 60.431 61.300 0.122 0.000 1.098 294 I CB 1.739 39.785 38.000 0.075 0.000 1.266 294 I HN 0.604 nan 8.210 nan 0.000 0.434 295 I N 5.226 125.850 120.570 0.090 0.000 2.331 295 I HA 0.656 4.784 4.170 -0.069 0.000 0.292 295 I C 0.355 176.465 176.117 -0.013 0.000 0.998 295 I CA -0.108 61.139 61.300 -0.089 0.000 1.267 295 I CB 1.592 39.330 38.000 -0.436 0.000 1.386 295 I HN 0.726 nan 8.210 nan 0.000 0.476 296 A N 3.738 126.543 122.820 -0.024 0.000 2.583 296 A HA 0.407 4.685 4.320 -0.069 0.000 0.289 296 A C 0.395 177.999 177.584 0.034 0.000 1.151 296 A CA -0.440 51.618 52.037 0.036 0.000 0.695 296 A CB 1.583 20.589 19.000 0.011 0.000 1.290 296 A HN 0.502 nan 8.150 nan 0.000 0.419 297 E N -0.536 119.703 120.200 0.065 0.000 2.153 297 E HA -0.053 4.255 4.350 -0.069 0.000 0.194 297 E C 0.131 176.756 176.600 0.041 0.000 0.988 297 E CA 2.006 58.444 56.400 0.062 0.000 0.811 297 E CB -0.410 29.334 29.700 0.073 0.000 0.746 297 E HN 0.836 nan 8.360 nan 0.000 0.466 298 D N -3.634 116.785 120.400 0.031 0.000 2.596 298 D HA 0.608 5.206 4.640 -0.069 0.000 0.234 298 D C 0.418 176.717 176.300 -0.001 0.000 1.181 298 D CA -0.071 53.942 54.000 0.021 0.000 0.856 298 D CB 1.110 41.932 40.800 0.036 0.000 1.498 298 D HN -0.002 nan 8.370 nan 0.000 0.446 299 A N 0.368 123.181 122.820 -0.012 0.000 2.016 299 A HA -0.014 4.264 4.320 -0.069 0.000 0.217 299 A C 1.842 179.392 177.584 -0.058 0.000 1.162 299 A CA 1.548 53.564 52.037 -0.034 0.000 0.662 299 A CB -1.020 17.960 19.000 -0.032 0.000 0.812 299 A HN 0.627 nan 8.150 nan 0.000 0.450 300 T N 0.123 114.658 114.554 -0.031 0.000 2.684 300 T HA -0.150 4.159 4.350 -0.069 0.000 0.267 300 T C 2.025 176.577 174.700 -0.247 0.000 1.036 300 T CA 2.121 64.180 62.100 -0.068 0.000 1.148 300 T CB -0.595 68.312 68.868 0.065 0.000 0.863 300 T HN 0.537 nan 8.240 nan 0.000 0.436 301 T N 1.951 116.439 114.554 -0.110 0.000 2.708 301 T HA -0.035 4.273 4.350 -0.069 0.000 0.266 301 T C 2.402 176.963 174.700 -0.231 0.000 1.037 301 T CA 1.233 63.245 62.100 -0.145 0.000 1.146 301 T CB -0.593 68.319 68.868 0.072 0.000 0.865 301 T HN 0.439 nan 8.240 nan 0.000 0.435 302 A N 1.466 124.209 122.820 -0.129 0.000 1.902 302 A HA -0.150 4.128 4.320 -0.069 0.000 0.217 302 A C 2.168 179.673 177.584 -0.133 0.000 1.181 302 A CA 1.944 53.925 52.037 -0.093 0.000 0.623 302 A CB -0.726 18.243 19.000 -0.051 0.000 0.818 302 A HN 0.444 nan 8.150 nan 0.000 0.443 303 D N -0.183 120.110 120.400 -0.179 0.000 2.084 303 D HA -0.021 4.578 4.640 -0.069 0.000 0.196 303 D C 2.160 178.293 176.300 -0.279 0.000 0.985 303 D CA 1.707 55.603 54.000 -0.173 0.000 0.826 303 D CB -0.317 40.398 40.800 -0.142 0.000 0.978 303 D HN 0.295 nan 8.370 nan 0.000 0.456 304 A N 0.352 122.816 122.820 -0.593 0.000 1.902 304 A HA -0.093 4.186 4.320 -0.069 0.000 0.217 304 A C 2.505 179.755 177.584 -0.557 0.000 1.181 304 A CA 1.144 52.586 52.037 -0.991 0.000 0.623 304 A CB -0.805 16.995 19.000 -2.000 0.000 0.818 304 A HN 0.374 nan 8.150 nan 0.000 0.443 305 L N 0.495 121.485 121.223 -0.388 0.000 2.313 305 L HA -0.095 4.203 4.340 -0.069 0.000 0.214 305 L C 2.839 179.792 176.870 0.139 0.000 1.119 305 L CA 1.148 55.951 54.840 -0.061 0.000 0.809 305 L CB -0.388 41.641 42.059 -0.050 0.000 0.933 305 L HN 0.623 nan 8.230 nan 0.000 0.449 306 S N -1.506 114.211 115.700 0.029 0.000 2.387 306 S HA -0.143 4.285 4.470 -0.069 0.000 0.226 306 S C 1.929 176.583 174.600 0.090 0.000 1.026 306 S CA 1.376 59.614 58.200 0.063 0.000 0.972 306 S CB -0.541 62.668 63.200 0.014 0.000 0.814 306 S HN 0.296 nan 8.310 nan 0.000 0.477 307 T N 2.829 117.423 114.554 0.068 0.000 2.674 307 T HA 0.088 4.396 4.350 -0.069 0.000 0.265 307 T C 2.263 177.082 174.700 0.198 0.000 1.039 307 T CA 1.480 63.642 62.100 0.103 0.000 1.150 307 T CB -0.904 68.074 68.868 0.184 0.000 0.864 307 T HN 0.624 nan 8.240 nan 0.000 0.427 308 A N 1.423 124.392 122.820 0.250 0.000 1.908 308 A HA 0.076 4.354 4.320 -0.069 0.000 0.218 308 A C 2.634 180.399 177.584 0.303 0.000 1.181 308 A CA 1.957 54.178 52.037 0.308 0.000 0.627 308 A CB -1.410 17.793 19.000 0.338 0.000 0.818 308 A HN 0.519 nan 8.150 nan 0.000 0.445 309 G N -1.511 107.454 108.800 0.275 0.000 2.422 309 G HA2 -0.217 3.701 3.960 -0.069 0.000 0.218 309 G HA3 -0.217 3.701 3.960 -0.069 0.000 0.218 309 G C 1.448 176.299 174.900 -0.081 0.000 1.146 309 G CA 1.085 46.079 45.100 -0.177 0.000 0.769 309 G HN 0.463 nan 8.290 nan 0.000 0.547 310 F N 1.332 121.228 119.950 -0.091 0.000 2.095 310 F HA -0.006 4.479 4.527 -0.069 0.000 0.298 310 F C 1.747 177.511 175.800 -0.058 0.000 1.104 310 F CA 0.494 58.437 58.000 -0.095 0.000 1.232 310 F CB -0.352 38.584 39.000 -0.105 0.000 0.987 310 F HN -0.054 nan 8.300 nan 0.000 0.475 314 G N 0.467 109.186 108.800 -0.134 0.000 2.744 314 G HA2 0.089 4.008 3.960 -0.069 0.000 0.211 314 G HA3 0.089 4.008 3.960 -0.069 0.000 0.211 314 G C 1.230 176.105 174.900 -0.041 0.000 1.143 314 G CA 1.224 46.260 45.100 -0.108 0.000 0.788 314 G HN 0.514 nan 8.290 nan 0.000 0.534 315 K N -0.905 119.479 120.400 -0.026 0.000 2.240 315 K HA 0.136 4.415 4.320 -0.069 0.000 0.202 315 K C -0.105 176.475 176.600 -0.033 0.000 1.053 315 K CA 0.498 56.775 56.287 -0.018 0.000 0.973 315 K CB 0.617 33.114 32.500 -0.006 0.000 0.924 315 K HN 0.057 nan 8.250 nan 0.000 0.477 316 D N 0.159 120.535 120.400 -0.041 0.000 2.472 316 D HA 0.018 4.616 4.640 -0.069 0.000 0.248 316 D C 0.380 176.619 176.300 -0.102 0.000 1.271 316 D CA -0.559 53.374 54.000 -0.111 0.000 0.888 316 D CB 0.066 40.804 40.800 -0.104 0.000 1.337 316 D HN 0.264 nan 8.370 nan 0.000 0.526 317 W N 3.145 124.375 121.300 -0.117 0.000 2.363 317 W HA -0.106 4.513 4.660 -0.069 0.000 0.296 317 W C 0.933 177.383 176.519 -0.116 0.000 1.212 317 W CA 0.226 57.483 57.345 -0.148 0.000 1.260 317 W CB -0.476 28.882 29.460 -0.169 0.000 1.131 317 W HN 0.164 nan 8.180 nan 0.000 0.530 318 R N 1.085 121.147 120.500 -0.731 0.000 2.096 318 R HA -0.124 4.174 4.340 -0.069 0.000 0.235 318 R C 2.402 178.574 176.300 -0.213 0.000 1.127 318 R CA 1.904 57.622 56.100 -0.638 0.000 0.968 318 R CB -0.453 29.329 30.300 -0.864 0.000 0.861 318 R HN 0.144 nan 8.270 nan 0.000 0.440 319 K N 0.582 120.877 120.400 -0.174 0.000 2.097 319 K HA -0.079 4.199 4.320 -0.069 0.000 0.205 319 K C 1.910 178.524 176.600 0.022 0.000 1.050 319 K CA 0.898 57.150 56.287 -0.059 0.000 0.938 319 K CB 0.174 32.643 32.500 -0.051 0.000 0.718 319 K HN -0.030 nan 8.250 nan 0.000 0.442 320 V N 0.584 120.496 119.914 -0.005 0.000 2.295 320 V HA -0.242 3.837 4.120 -0.069 0.000 0.246 320 V C 2.236 178.327 176.094 -0.006 0.000 1.049 320 V CA 1.605 63.868 62.300 -0.062 0.000 1.024 320 V CB -0.270 31.381 31.823 -0.286 0.000 0.648 320 V HN 0.140 nan 8.190 nan 0.000 0.447 321 V N -0.337 119.601 119.914 0.040 0.000 2.407 321 V HA -0.232 3.847 4.120 -0.069 0.000 0.248 321 V C 2.323 178.490 176.094 0.122 0.000 1.055 321 V CA 2.031 64.388 62.300 0.095 0.000 1.049 321 V CB -0.541 31.392 31.823 0.183 0.000 0.662 321 V HN 0.504 nan 8.190 nan 0.000 0.455 322 L N 0.200 121.480 121.223 0.095 0.000 2.027 322 L HA -0.103 4.195 4.340 -0.069 0.000 0.206 322 L C 1.984 178.929 176.870 0.125 0.000 1.074 322 L CA 2.124 57.019 54.840 0.091 0.000 0.745 322 L CB -0.718 41.368 42.059 0.045 0.000 0.898 322 L HN 0.264 nan 8.230 nan 0.000 0.433 323 D N -1.383 119.115 120.400 0.163 0.000 2.213 323 D HA -0.085 4.513 4.640 -0.069 0.000 0.205 323 D C 2.090 178.510 176.300 0.201 0.000 0.961 323 D CA 0.879 54.979 54.000 0.167 0.000 0.853 323 D CB -0.107 40.800 40.800 0.177 0.000 0.967 323 D HN 0.231 nan 8.370 nan 0.000 0.496 324 F N 0.913 120.869 119.950 0.009 0.000 2.134 324 F HA -0.048 4.437 4.527 -0.070 0.000 0.299 324 F C -0.602 175.158 175.800 -0.066 0.000 1.097 324 F CA 0.544 58.534 58.000 -0.017 0.000 1.264 324 F CB -1.661 37.331 39.000 -0.013 0.000 1.001 324 F HN 0.080 nan 8.300 nan 0.000 0.479 325 P HA -0.108 nan 4.420 nan 0.000 0.219 325 P C 0.149 177.450 177.300 0.002 0.000 1.146 325 P CA 1.058 64.144 63.100 -0.022 0.000 0.808 325 P CB -0.047 31.779 31.700 0.209 0.000 0.779 329 A N 1.604 124.199 122.820 -0.376 0.000 2.399 329 A HA 0.665 4.944 4.320 -0.069 0.000 0.327 329 A C -0.452 176.982 177.584 -0.250 0.000 1.367 329 A CA -0.574 51.342 52.037 -0.203 0.000 0.842 329 A CB 0.112 19.132 19.000 0.033 0.000 1.142 329 A HN 0.325 nan 8.150 nan 0.000 0.495 330 H N 3.199 122.375 119.070 0.176 0.000 2.668 330 H HA 0.478 4.993 4.556 -0.070 0.000 0.303 330 H C -0.080 175.469 175.328 0.368 0.000 1.074 330 H CA 0.151 56.349 56.048 0.249 0.000 1.406 330 H CB 1.108 30.992 29.762 0.203 0.000 1.442 330 H HN 0.750 nan 8.280 nan 0.000 0.482 331 L N 1.538 122.990 121.223 0.382 0.000 2.350 331 L HA 0.701 4.999 4.340 -0.069 0.000 0.260 331 L C -1.406 175.260 176.870 -0.341 0.000 1.015 331 L CA -1.199 53.710 54.840 0.115 0.000 0.821 331 L CB 2.830 44.902 42.059 0.021 0.000 1.370 331 L HN 0.419 nan 8.230 nan 0.000 0.416 332 L N 2.540 123.381 121.223 -0.637 0.000 2.409 332 L HA 0.655 4.953 4.340 -0.069 0.000 0.272 332 L C -1.397 175.243 176.870 -0.383 0.000 0.980 332 L CA -0.370 54.024 54.840 -0.743 0.000 0.826 332 L CB 1.845 43.174 42.059 -1.216 0.000 1.268 332 L HN 0.668 nan 8.230 nan 0.000 0.407 333 I N 5.210 125.589 120.570 -0.319 0.000 2.404 333 I HA 0.391 4.520 4.170 -0.069 0.000 0.293 333 I C -0.639 175.309 176.117 -0.283 0.000 0.992 333 I CA -0.941 60.196 61.300 -0.272 0.000 1.149 333 I CB 2.074 39.899 38.000 -0.291 0.000 1.315 333 I HN 0.244 nan 8.210 nan 0.000 0.446 334 V N 7.118 126.910 119.914 -0.204 0.000 2.328 334 V HA 0.342 4.421 4.120 -0.069 0.000 0.278 334 V C 0.303 176.226 176.094 -0.285 0.000 1.021 334 V CA -0.521 61.668 62.300 -0.186 0.000 0.838 334 V CB 1.006 32.831 31.823 0.003 0.000 0.999 334 V HN 0.495 nan 8.190 nan 0.000 0.447 335 L N 2.937 123.886 121.223 -0.455 0.000 2.453 335 L HA 0.334 4.632 4.340 -0.069 0.000 0.261 335 L C 0.980 177.317 176.870 -0.888 0.000 1.179 335 L CA -0.194 54.300 54.840 -0.576 0.000 0.813 335 L CB 0.527 42.227 42.059 -0.598 0.000 1.110 335 L HN 0.660 nan 8.230 nan 0.000 0.466 336 E N 0.832 120.448 120.200 -0.973 0.000 2.558 336 E HA 0.068 4.377 4.350 -0.069 0.000 0.255 336 E C 0.905 176.764 176.600 -1.234 0.000 0.968 336 E CA 0.933 56.452 56.400 -1.470 0.000 0.939 336 E CB 0.191 29.490 29.700 -0.669 0.000 0.921 336 E HN 0.755 nan 8.360 nan 0.000 0.477 337 G N 2.840 110.596 108.800 -1.740 0.000 2.254 337 G HA2 -0.255 3.663 3.960 -0.069 0.000 0.225 337 G HA3 -0.255 3.663 3.960 -0.069 0.000 0.225 337 G C 0.834 175.355 174.900 -0.631 0.000 1.003 337 G CA 0.151 44.775 45.100 -0.793 0.000 0.622 337 G HN 1.575 nan 8.290 nan 0.000 0.507 338 G N -0.709 107.590 108.800 -0.835 0.000 2.192 338 G HA2 0.318 4.236 3.960 -0.069 0.000 0.193 338 G HA3 0.318 4.236 3.960 -0.069 0.000 0.193 338 G C 0.786 175.546 174.900 -0.233 0.000 0.999 338 G CA 1.075 46.011 45.100 -0.275 0.000 0.659 338 G HN 2.250 nan 8.290 nan 0.000 0.503 339 A N 0.372 122.994 122.820 -0.330 0.000 2.477 339 A HA 0.633 4.912 4.320 -0.069 0.000 0.246 339 A C 0.382 177.766 177.584 -0.334 0.000 1.078 339 A CA 0.399 52.254 52.037 -0.303 0.000 0.770 339 A CB 0.132 18.918 19.000 -0.357 0.000 1.011 339 A HN 0.771 nan 8.150 nan 0.000 0.494 340 I N 2.486 122.894 120.570 -0.270 0.000 2.354 340 I HA 0.306 4.434 4.170 -0.069 0.000 0.292 340 I C -0.304 175.626 176.117 -0.311 0.000 0.989 340 I CA -0.257 60.884 61.300 -0.264 0.000 1.188 340 I CB 1.407 39.306 38.000 -0.169 0.000 1.342 340 I HN 0.571 nan 8.210 nan 0.000 0.457 341 E N 7.488 127.460 120.200 -0.381 0.000 2.210 341 E HA 0.505 4.813 4.350 -0.069 0.000 0.266 341 E C -0.929 175.533 176.600 -0.230 0.000 0.883 341 E CA -0.708 55.485 56.400 -0.346 0.000 0.761 341 E CB 2.649 31.974 29.700 -0.627 0.000 1.156 341 E HN 0.579 nan 8.360 nan 0.000 0.412 342 R N -0.436 119.993 120.500 -0.118 0.000 2.774 342 R HA 0.552 4.850 4.340 -0.069 0.000 0.272 342 R C -0.293 176.043 176.300 0.060 0.000 1.000 342 R CA -0.744 55.292 56.100 -0.107 0.000 0.906 342 R CB 1.055 31.225 30.300 -0.217 0.000 1.227 342 R HN 0.453 nan 8.270 nan 0.000 0.468 343 S N 0.515 116.293 115.700 0.129 0.000 2.593 343 S HA 0.056 4.485 4.470 -0.069 0.000 0.269 343 S C 0.787 175.531 174.600 0.240 0.000 1.334 343 S CA -0.625 57.697 58.200 0.204 0.000 1.015 343 S CB 1.145 64.499 63.200 0.256 0.000 0.912 343 S HN 0.680 nan 8.310 nan 0.000 0.541 344 E N 1.478 121.793 120.200 0.192 0.000 2.153 344 E HA -0.124 4.184 4.350 -0.069 0.000 0.194 344 E C 2.284 178.997 176.600 0.188 0.000 0.988 344 E CA 1.842 58.341 56.400 0.165 0.000 0.811 344 E CB -1.114 28.656 29.700 0.116 0.000 0.746 344 E HN 0.988 nan 8.360 nan 0.000 0.466 345 T N -0.864 113.834 114.554 0.239 0.000 2.788 345 T HA -0.160 4.149 4.350 -0.069 0.000 0.268 345 T C 1.917 176.825 174.700 0.347 0.000 1.044 345 T CA 0.902 63.140 62.100 0.229 0.000 1.139 345 T CB -0.657 68.398 68.868 0.312 0.000 0.867 345 T HN 0.087 nan 8.240 nan 0.000 0.454 346 F N 2.670 122.800 119.950 0.301 0.000 2.126 346 F HA 0.005 4.491 4.527 -0.068 0.000 0.299 346 F C 2.325 178.311 175.800 0.311 0.000 1.096 346 F CA 1.323 59.520 58.000 0.329 0.000 1.255 346 F CB -0.237 38.882 39.000 0.198 0.000 0.997 346 F HN 0.041 nan 8.300 nan 0.000 0.479 347 K N 0.225 120.846 120.400 0.368 0.000 2.211 347 K HA -0.167 4.111 4.320 -0.069 0.000 0.204 347 K C 1.981 178.631 176.600 0.083 0.000 1.047 347 K CA 1.484 57.909 56.287 0.230 0.000 0.935 347 K CB -0.439 32.166 32.500 0.175 0.000 0.728 347 K HN 0.378 nan 8.250 nan 0.000 0.452 348 L N -0.242 120.977 121.223 -0.006 0.000 2.187 348 L HA -0.149 4.149 4.340 -0.069 0.000 0.213 348 L C 1.599 178.251 176.870 -0.364 0.000 1.100 348 L CA 1.159 55.857 54.840 -0.238 0.000 0.765 348 L CB -0.321 41.480 42.059 -0.429 0.000 0.904 348 L HN 0.107 nan 8.230 nan 0.000 0.437 349 F N -0.575 119.308 119.950 -0.112 0.000 2.765 349 F HA 0.033 4.517 4.527 -0.071 0.000 0.302 349 F C 1.894 177.712 175.800 0.030 0.000 1.111 349 F CA 0.136 58.077 58.000 -0.098 0.000 1.359 349 F CB -0.159 38.688 39.000 -0.255 0.000 1.097 349 F HN 0.028 nan 8.300 nan 0.000 0.577 350 E N 0.968 121.270 120.200 0.170 0.000 2.494 350 E HA 0.020 4.328 4.350 -0.069 0.000 0.193 350 E C 0.381 177.099 176.600 0.197 0.000 1.074 350 E CA -0.021 56.532 56.400 0.254 0.000 0.867 350 E CB 0.160 29.985 29.700 0.209 0.000 0.924 350 E HN 0.413 nan 8.360 nan 0.000 0.502 351 R N -0.432 120.063 120.500 -0.009 0.000 2.771 351 R HA 0.294 4.593 4.340 -0.069 0.000 0.274 351 R C -0.155 175.789 176.300 -0.594 0.000 0.987 351 R CA -0.850 55.034 56.100 -0.361 0.000 0.908 351 R CB 0.791 30.968 30.300 -0.205 0.000 1.213 351 R HN -0.108 nan 8.270 nan 0.000 0.468 352 E N 0.000 119.627 120.200 -0.954 0.000 2.725 352 E HA 0.000 4.308 4.350 -0.069 0.000 0.291 352 E CA 0.000 56.051 56.400 -0.581 0.000 0.976 352 E CB 0.000 29.439 29.700 -0.436 0.000 0.812 352 E HN 0.000 nan 8.360 nan 0.000 0.440