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 3eb7_1_B DATA FIRST_RESID 64 DATA SEQUENCE ISERDAVKTA ISLVGTILGK LGVPLVGPIV SLYSTLIDVL WPGGKSQWEI DATA SEQUENCE FMEQVEALIN QKIAEYARAK ALAELEGLGN NYQLYLTALE EWQENPSSTR DATA SEQUENCE VLRDVRNRFE ILDSLFTQYM PSFRVTGYEV PLLSVYAQAA NLHLLLLKDA DATA SEQUENCE SIFGEEWGFS TTAINNYYNR QMSLIAQYSD HCVQWYRTGL DRLKGSNAKQ DATA SEQUENCE WVEYNRFRRE MTLSVLDIMT LFPMYDMRTY PMETKAQLTR EVYTDPIGAI DATA SEQUENCE GAQGSWYDSA PSFNTLESTF IRGKHLFDFI TRLSIYTGRS SFSASNYLKK DATA SEQUENCE WIGHQISSQP IGGSIQTQTY GTTSGSSVIA TQQIGFTGFD VYKTLSTAGV DATA SEQUENCE LFAYTSKYYG VSKVVFDAIY PDNKYKTTFT YNPGSEGIGA QEKDSEVELP DATA SEQUENCE PETLDQPNYE AYSHRLNYVT FIRNPDVPVF SWTHRSADRT NTVYSDKITQ DATA SEQUENCE IPVVKASDGP KPSANEVGHY LGGDPISFNS SGSTGVIRLN INSPLSQKYR DATA SEQUENCE VRIRYCSSVD FDLDVVRGGT TVNNGRFNKS APNVGWQSLK YENFKFASFS DATA SEQUENCE TPFTFNQAQD TLKISVRNFS SIVGGSVVYI DRIELIPVN 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 64 I HA 0.000 nan 4.170 nan 0.000 0.288 64 I C 0.000 176.091 176.117 -0.043 0.000 1.063 64 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 64 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 65 S N 1.234 116.909 115.700 -0.040 0.000 2.406 65 S HA -0.060 4.409 4.470 -0.002 0.000 0.228 65 S C 1.342 175.911 174.600 -0.051 0.000 1.020 65 S CA 1.717 59.884 58.200 -0.055 0.000 0.965 65 S CB -0.215 62.961 63.200 -0.041 0.000 0.798 65 S HN 0.737 nan 8.310 nan 0.000 0.488 66 E N 0.814 120.996 120.200 -0.030 0.000 2.047 66 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 66 E C 2.353 178.930 176.600 -0.038 0.000 0.987 66 E CA 0.864 57.249 56.400 -0.025 0.000 0.799 66 E CB -0.011 29.681 29.700 -0.013 0.000 0.752 66 E HN 0.323 nan 8.360 nan 0.000 0.449 67 R N 0.568 121.042 120.500 -0.042 0.000 2.081 67 R HA -0.144 4.195 4.340 -0.002 0.000 0.235 67 R C 2.077 178.340 176.300 -0.062 0.000 1.131 67 R CA 1.707 57.777 56.100 -0.049 0.000 0.960 67 R CB -0.223 30.052 30.300 -0.042 0.000 0.856 67 R HN 0.133 nan 8.270 nan 0.000 0.436 68 D N 0.114 120.466 120.400 -0.080 0.000 2.149 68 D HA -0.063 4.576 4.640 -0.002 0.000 0.201 68 D C 1.821 178.036 176.300 -0.140 0.000 0.972 68 D CA 1.219 55.151 54.000 -0.114 0.000 0.835 68 D CB 0.024 40.739 40.800 -0.141 0.000 0.966 68 D HN 0.239 nan 8.370 nan 0.000 0.476 69 A N -0.105 122.636 122.820 -0.133 0.000 1.883 69 A HA -0.158 4.162 4.320 -0.002 0.000 0.217 69 A C 2.455 180.045 177.584 0.011 0.000 1.186 69 A CA 1.715 53.697 52.037 -0.091 0.000 0.624 69 A CB -0.938 18.062 19.000 0.001 0.000 0.822 69 A HN 0.226 nan 8.150 nan 0.000 0.444 70 V N 0.451 120.356 119.914 -0.015 0.000 2.307 70 V HA -0.264 3.855 4.120 -0.002 0.000 0.245 70 V C 2.577 178.663 176.094 -0.014 0.000 1.045 70 V CA 2.380 64.673 62.300 -0.013 0.000 1.024 70 V CB -0.681 31.117 31.823 -0.041 0.000 0.651 70 V HN 0.790 nan 8.190 nan 0.000 0.449 71 K N -0.070 120.309 120.400 -0.035 0.000 2.063 71 K HA -0.227 4.092 4.320 -0.002 0.000 0.208 71 K C 2.069 178.652 176.600 -0.029 0.000 1.048 71 K CA 2.242 58.509 56.287 -0.034 0.000 0.928 71 K CB -0.438 32.033 32.500 -0.049 0.000 0.713 71 K HN 0.482 nan 8.250 nan 0.000 0.442 72 T N 0.780 115.306 114.554 -0.047 0.000 2.674 72 T HA -0.116 4.233 4.350 -0.002 0.000 0.265 72 T C 1.966 176.685 174.700 0.032 0.000 1.039 72 T CA 1.483 63.558 62.100 -0.042 0.000 1.150 72 T CB -0.446 68.338 68.868 -0.140 0.000 0.864 72 T HN 0.476 nan 8.240 nan 0.000 0.427 73 A N 1.092 123.963 122.820 0.084 0.000 1.908 73 A HA -0.049 4.270 4.320 -0.002 0.000 0.218 73 A C 2.312 179.913 177.584 0.029 0.000 1.181 73 A CA 1.318 53.388 52.037 0.054 0.000 0.627 73 A CB -0.841 18.185 19.000 0.042 0.000 0.818 73 A HN 0.539 nan 8.150 nan 0.000 0.445 74 I N -0.883 119.711 120.570 0.039 0.000 2.315 74 I HA -0.190 3.979 4.170 -0.002 0.000 0.248 74 I C 2.811 178.957 176.117 0.049 0.000 1.117 74 I CA 1.446 62.787 61.300 0.069 0.000 1.404 74 I CB -0.242 37.806 38.000 0.080 0.000 1.071 74 I HN 0.425 nan 8.210 nan 0.000 0.419 75 S N 0.878 116.589 115.700 0.018 0.000 2.368 75 S HA -0.132 4.337 4.470 -0.002 0.000 0.224 75 S C 1.974 176.576 174.600 0.003 0.000 1.029 75 S CA 1.125 59.326 58.200 0.001 0.000 0.988 75 S CB -0.091 63.098 63.200 -0.019 0.000 0.838 75 S HN 0.202 nan 8.310 nan 0.000 0.462 76 L N 1.489 122.714 121.223 0.003 0.000 2.093 76 L HA 0.061 4.400 4.340 -0.002 0.000 0.208 76 L C 2.467 179.344 176.870 0.011 0.000 1.085 76 L CA 1.235 56.076 54.840 0.001 0.000 0.755 76 L CB -1.137 40.918 42.059 -0.007 0.000 0.904 76 L HN 0.190 nan 8.230 nan 0.000 0.435 77 V N -0.394 119.528 119.914 0.013 0.000 2.295 77 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 77 V C 2.569 178.680 176.094 0.028 0.000 1.049 77 V CA 1.825 64.130 62.300 0.008 0.000 1.024 77 V CB -1.402 30.413 31.823 -0.013 0.000 0.648 77 V HN 0.560 nan 8.190 nan 0.000 0.447 78 G N -0.544 108.283 108.800 0.045 0.000 2.440 78 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.218 78 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.218 78 G C 1.685 176.590 174.900 0.008 0.000 1.154 78 G CA 1.654 46.774 45.100 0.034 0.000 0.767 78 G HN 0.481 nan 8.290 nan 0.000 0.552 79 T N 1.265 115.821 114.554 0.003 0.000 2.643 79 T HA -0.054 4.295 4.350 -0.002 0.000 0.264 79 T C 2.410 177.110 174.700 0.000 0.000 1.045 79 T CA 1.110 63.208 62.100 -0.004 0.000 1.155 79 T CB -0.199 68.665 68.868 -0.006 0.000 0.863 79 T HN 0.213 nan 8.240 nan 0.000 0.420 80 I N 0.627 121.206 120.570 0.014 0.000 2.286 80 I HA -0.131 4.038 4.170 -0.002 0.000 0.248 80 I C 2.181 178.318 176.117 0.034 0.000 1.115 80 I CA 0.639 61.959 61.300 0.034 0.000 1.392 80 I CB -0.278 37.777 38.000 0.091 0.000 1.065 80 I HN 0.133 nan 8.210 nan 0.000 0.418 81 L N 0.692 121.926 121.223 0.018 0.000 2.079 81 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 81 L C 2.351 179.216 176.870 -0.008 0.000 1.081 81 L CA 1.981 56.823 54.840 0.002 0.000 0.752 81 L CB -1.576 40.487 42.059 0.007 0.000 0.896 81 L HN 0.255 nan 8.230 nan 0.000 0.433 82 G N -1.956 106.837 108.800 -0.011 0.000 2.776 82 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.209 82 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.209 82 G C 1.438 176.326 174.900 -0.021 0.000 1.145 82 G CA 0.151 45.237 45.100 -0.024 0.000 0.791 82 G HN 0.174 nan 8.290 nan 0.000 0.530 83 K N -0.437 119.957 120.400 -0.010 0.000 2.438 83 K HA 0.276 4.595 4.320 -0.002 0.000 0.206 83 K C 0.005 176.609 176.600 0.006 0.000 1.081 83 K CA -0.634 55.647 56.287 -0.009 0.000 1.053 83 K CB 0.523 33.009 32.500 -0.023 0.000 0.908 83 K HN 0.145 nan 8.250 nan 0.000 0.556 84 L N 0.925 122.157 121.223 0.013 0.000 2.453 84 L HA 0.178 4.517 4.340 -0.002 0.000 0.272 84 L C 1.430 178.319 176.870 0.030 0.000 1.182 84 L CA 1.466 56.324 54.840 0.031 0.000 0.858 84 L CB 0.172 42.227 42.059 -0.006 0.000 1.120 84 L HN 0.655 nan 8.230 nan 0.000 0.474 85 G N 2.986 111.823 108.800 0.061 0.000 2.212 85 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.266 85 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.266 85 G C 0.406 175.342 174.900 0.060 0.000 0.978 85 G CA 0.201 45.355 45.100 0.090 0.000 0.632 85 G HN 0.523 nan 8.290 nan 0.000 0.537 86 V N 2.855 122.789 119.914 0.035 0.000 2.458 86 V HA 0.240 4.359 4.120 -0.002 0.000 0.287 86 V C -0.007 176.101 176.094 0.022 0.000 1.009 86 V CA 0.357 62.672 62.300 0.026 0.000 1.091 86 V CB 1.290 33.124 31.823 0.018 0.000 0.960 86 V HN 0.325 nan 8.190 nan 0.000 0.476 87 P HA 0.192 nan 4.420 nan 0.000 0.267 87 P C -0.013 177.326 177.300 0.064 0.000 1.289 87 P CA 0.095 63.197 63.100 0.004 0.000 0.866 87 P CB 0.483 32.186 31.700 0.005 0.000 1.309 88 L N -0.242 121.041 121.223 0.101 0.000 2.343 88 L HA 0.264 4.603 4.340 -0.002 0.000 0.275 88 L C 1.928 178.939 176.870 0.236 0.000 1.056 88 L CA -0.595 54.333 54.840 0.147 0.000 0.804 88 L CB 2.025 44.131 42.059 0.080 0.000 1.203 88 L HN -0.307 nan 8.230 nan 0.000 0.440 89 V N 2.974 123.046 119.914 0.263 0.000 2.427 89 V HA -0.143 3.976 4.120 -0.002 0.000 0.248 89 V C 1.994 178.163 176.094 0.125 0.000 1.051 89 V CA 2.351 64.795 62.300 0.240 0.000 1.048 89 V CB -0.223 31.558 31.823 -0.069 0.000 0.666 89 V HN 1.052 nan 8.190 nan 0.000 0.456 90 G N 0.370 109.204 108.800 0.057 0.000 2.511 90 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.216 90 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.216 90 G C -0.147 174.789 174.900 0.059 0.000 1.218 90 G CA 1.183 46.304 45.100 0.036 0.000 0.788 90 G HN 0.549 nan 8.290 nan 0.000 0.560 91 P HA -0.003 nan 4.420 nan 0.000 0.218 91 P C 1.840 179.171 177.300 0.052 0.000 1.148 91 P CA 0.650 63.777 63.100 0.045 0.000 0.822 91 P CB -0.032 31.688 31.700 0.035 0.000 0.784 92 I N -1.363 119.268 120.570 0.100 0.000 2.252 92 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 92 I C 2.193 178.401 176.117 0.152 0.000 1.102 92 I CA 1.180 62.546 61.300 0.109 0.000 1.385 92 I CB -0.547 37.619 38.000 0.276 0.000 1.064 92 I HN -0.183 nan 8.210 nan 0.000 0.414 93 V N 0.003 120.034 119.914 0.196 0.000 2.343 93 V HA -0.293 3.826 4.120 -0.002 0.000 0.247 93 V C 2.626 178.822 176.094 0.170 0.000 1.051 93 V CA 2.215 64.646 62.300 0.217 0.000 1.036 93 V CB -0.444 31.455 31.823 0.127 0.000 0.654 93 V HN 0.516 nan 8.190 nan 0.000 0.451 94 S N -0.179 115.582 115.700 0.102 0.000 2.368 94 S HA -0.197 4.272 4.470 -0.002 0.000 0.225 94 S C 1.998 176.638 174.600 0.066 0.000 1.030 94 S CA 1.914 60.158 58.200 0.074 0.000 0.999 94 S CB -0.353 62.874 63.200 0.044 0.000 0.844 94 S HN 0.424 nan 8.310 nan 0.000 0.459 95 L N 0.689 121.928 121.223 0.026 0.000 2.012 95 L HA -0.010 4.329 4.340 -0.002 0.000 0.210 95 L C 2.061 178.935 176.870 0.007 0.000 1.073 95 L CA 2.011 56.828 54.840 -0.039 0.000 0.748 95 L CB -1.105 40.866 42.059 -0.147 0.000 0.891 95 L HN 0.473 nan 8.230 nan 0.000 0.431 96 Y N -0.862 119.514 120.300 0.127 0.000 2.181 96 Y HA -0.283 4.266 4.550 -0.002 0.000 0.288 96 Y C 3.026 179.011 175.900 0.142 0.000 1.146 96 Y CA 1.523 59.722 58.100 0.164 0.000 1.164 96 Y CB -0.451 38.147 38.460 0.229 0.000 0.982 96 Y HN 0.418 nan 8.280 nan 0.000 0.515 97 S N -0.431 115.435 115.700 0.277 0.000 2.365 97 S HA -0.245 4.224 4.470 -0.002 0.000 0.225 97 S C 2.006 176.693 174.600 0.144 0.000 1.039 97 S CA 2.246 60.556 58.200 0.184 0.000 1.033 97 S CB -0.738 62.541 63.200 0.131 0.000 0.887 97 S HN 0.478 nan 8.310 nan 0.000 0.447 98 T N 2.422 117.040 114.554 0.108 0.000 2.684 98 T HA -0.039 4.310 4.350 -0.002 0.000 0.267 98 T C 1.686 176.431 174.700 0.076 0.000 1.036 98 T CA 1.508 63.649 62.100 0.070 0.000 1.148 98 T CB -0.429 68.460 68.868 0.036 0.000 0.863 98 T HN 0.213 nan 8.240 nan 0.000 0.436 99 L N 0.408 121.696 121.223 0.108 0.000 2.072 99 L HA 0.144 4.483 4.340 -0.002 0.000 0.205 99 L C 2.283 179.235 176.870 0.136 0.000 1.079 99 L CA 1.187 56.083 54.840 0.093 0.000 0.752 99 L CB -0.825 41.312 42.059 0.129 0.000 0.906 99 L HN 0.307 nan 8.230 nan 0.000 0.436 100 I N -0.618 120.109 120.570 0.261 0.000 2.226 100 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 100 I C 1.932 178.234 176.117 0.308 0.000 1.100 100 I CA 1.119 62.672 61.300 0.421 0.000 1.374 100 I CB -0.364 37.856 38.000 0.366 0.000 1.057 100 I HN 0.219 nan 8.210 nan 0.000 0.413 101 D N 0.400 120.904 120.400 0.173 0.000 2.178 101 D HA -0.126 4.513 4.640 -0.002 0.000 0.201 101 D C 2.262 178.580 176.300 0.029 0.000 0.980 101 D CA 1.044 55.106 54.000 0.103 0.000 0.842 101 D CB -0.107 40.734 40.800 0.068 0.000 0.948 101 D HN 0.140 nan 8.370 nan 0.000 0.472 102 V N 0.169 120.072 119.914 -0.017 0.000 2.535 102 V HA -0.080 4.039 4.120 -0.002 0.000 0.246 102 V C 2.302 178.242 176.094 -0.256 0.000 1.045 102 V CA 0.935 63.166 62.300 -0.115 0.000 1.058 102 V CB -0.151 31.610 31.823 -0.103 0.000 0.689 102 V HN 0.162 nan 8.190 nan 0.000 0.461 103 L N -1.772 119.251 121.223 -0.334 0.000 2.375 103 L HA 0.084 4.423 4.340 -0.002 0.000 0.215 103 L C 0.746 177.067 176.870 -0.914 0.000 1.108 103 L CA 0.641 54.987 54.840 -0.823 0.000 0.830 103 L CB 0.069 41.441 42.059 -1.146 0.000 0.959 103 L HN 0.395 nan 8.230 nan 0.000 0.457 104 W N 0.536 121.856 121.300 0.033 0.000 2.104 104 W HA 0.319 4.978 4.660 -0.001 0.000 0.291 104 W C -1.981 174.559 176.519 0.035 0.000 0.936 104 W CA -1.168 56.225 57.345 0.080 0.000 1.856 104 W CB 0.132 29.679 29.460 0.146 0.000 2.036 104 W HN -0.035 nan 8.180 nan 0.000 0.393 105 P HA 0.091 nan 4.420 nan 0.000 0.236 105 P C 0.893 178.240 177.300 0.077 0.000 1.177 105 P CA 0.950 64.089 63.100 0.065 0.000 0.773 105 P CB 1.043 32.734 31.700 -0.015 0.000 0.878 106 G N -1.491 107.371 108.800 0.104 0.000 2.697 106 G HA2 0.303 4.262 3.960 -0.002 0.000 0.686 106 G HA3 0.303 4.262 3.960 -0.002 0.000 0.686 106 G C 0.264 175.195 174.900 0.052 0.000 1.179 106 G CA -0.361 44.791 45.100 0.086 0.000 0.765 106 G HN 0.483 nan 8.290 nan 0.000 0.649 107 G N 1.238 110.066 108.800 0.048 0.000 2.675 107 G HA2 -0.183 3.777 3.960 -0.002 0.000 0.312 107 G HA3 -0.183 3.777 3.960 -0.002 0.000 0.312 107 G C 0.835 175.752 174.900 0.029 0.000 1.186 107 G CA 1.594 46.712 45.100 0.030 0.000 0.965 107 G HN 2.080 nan 8.290 nan 0.000 0.548 108 K N 1.528 121.932 120.400 0.007 0.000 2.412 108 K HA 0.454 4.773 4.320 -0.002 0.000 0.281 108 K C 0.706 177.307 176.600 0.001 0.000 1.027 108 K CA 0.752 57.035 56.287 -0.006 0.000 0.989 108 K CB 0.592 33.070 32.500 -0.037 0.000 0.935 108 K HN 0.685 nan 8.250 nan 0.000 0.475 109 S N 2.949 118.665 115.700 0.027 0.000 2.515 109 S HA -0.054 4.415 4.470 -0.002 0.000 0.285 109 S C 0.928 175.487 174.600 -0.069 0.000 1.265 109 S CA -0.235 58.001 58.200 0.059 0.000 1.079 109 S CB 0.874 64.147 63.200 0.121 0.000 0.877 109 S HN 0.813 nan 8.310 nan 0.000 0.493 110 Q N 4.787 124.462 119.800 -0.208 0.000 2.230 110 Q HA 0.030 4.369 4.340 -0.002 0.000 0.202 110 Q C 1.065 176.678 176.000 -0.644 0.000 0.963 110 Q CA 1.796 57.288 55.803 -0.519 0.000 0.866 110 Q CB -0.171 28.139 28.738 -0.713 0.000 0.931 110 Q HN 0.946 nan 8.270 nan 0.000 0.452 111 W N 0.317 121.487 121.300 -0.216 0.000 2.425 111 W HA -0.038 4.621 4.660 -0.002 0.000 0.277 111 W C 2.084 178.590 176.519 -0.022 0.000 1.231 111 W CA 0.906 58.241 57.345 -0.017 0.000 1.248 111 W CB -0.149 29.302 29.460 -0.015 0.000 1.117 111 W HN 0.298 nan 8.180 nan 0.000 0.568 112 E N 1.148 121.418 120.200 0.116 0.000 2.106 112 E HA -0.173 4.177 4.350 -0.002 0.000 0.192 112 E C 1.758 178.349 176.600 -0.015 0.000 0.984 112 E CA 1.569 58.002 56.400 0.056 0.000 0.806 112 E CB -0.584 29.133 29.700 0.028 0.000 0.750 112 E HN 0.289 nan 8.360 nan 0.000 0.458 113 I N -0.074 120.411 120.570 -0.143 0.000 2.208 113 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 113 I C 1.976 177.999 176.117 -0.156 0.000 1.097 113 I CA 1.276 62.449 61.300 -0.212 0.000 1.363 113 I CB -0.430 37.340 38.000 -0.384 0.000 1.051 113 I HN 0.128 nan 8.210 nan 0.000 0.413 114 F N 0.340 120.248 119.950 -0.071 0.000 2.171 114 F HA -0.246 4.280 4.527 -0.002 0.000 0.300 114 F C 2.649 178.451 175.800 0.004 0.000 1.090 114 F CA 1.033 59.004 58.000 -0.050 0.000 1.293 114 F CB -0.367 38.602 39.000 -0.051 0.000 1.013 114 F HN -0.019 nan 8.300 nan 0.000 0.486 115 M N 0.015 119.740 119.600 0.208 0.000 2.059 115 M HA -0.225 4.254 4.480 -0.002 0.000 0.259 115 M C 2.113 178.469 176.300 0.094 0.000 1.072 115 M CA 1.824 57.209 55.300 0.141 0.000 1.117 115 M CB -0.629 32.039 32.600 0.113 0.000 1.320 115 M HN 0.093 nan 8.290 nan 0.000 0.408 116 E N 0.159 120.394 120.200 0.059 0.000 2.097 116 E HA -0.302 4.047 4.350 -0.002 0.000 0.196 116 E C 1.999 178.622 176.600 0.039 0.000 1.000 116 E CA 1.545 57.966 56.400 0.035 0.000 0.804 116 E CB -0.334 29.369 29.700 0.005 0.000 0.740 116 E HN 0.515 nan 8.360 nan 0.000 0.454 117 Q N 0.795 120.619 119.800 0.041 0.000 2.062 117 Q HA -0.220 4.119 4.340 -0.002 0.000 0.209 117 Q C 2.232 178.265 176.000 0.055 0.000 0.996 117 Q CA 2.303 58.130 55.803 0.040 0.000 0.859 117 Q CB 0.032 28.805 28.738 0.059 0.000 0.920 117 Q HN 0.213 nan 8.270 nan 0.000 0.415 118 V N 0.660 120.622 119.914 0.080 0.000 2.488 118 V HA -0.155 3.964 4.120 -0.002 0.000 0.246 118 V C 1.961 178.130 176.094 0.125 0.000 1.046 118 V CA 1.789 64.151 62.300 0.104 0.000 1.053 118 V CB -0.590 31.303 31.823 0.116 0.000 0.679 118 V HN 0.356 nan 8.190 nan 0.000 0.458 119 E N 0.924 121.185 120.200 0.101 0.000 2.118 119 E HA -0.224 4.125 4.350 -0.002 0.000 0.195 119 E C 2.302 178.948 176.600 0.077 0.000 0.992 119 E CA 1.448 57.901 56.400 0.089 0.000 0.804 119 E CB -0.300 29.442 29.700 0.071 0.000 0.741 119 E HN 0.625 nan 8.360 nan 0.000 0.458 120 A N 0.813 123.673 122.820 0.067 0.000 1.897 120 A HA -0.095 4.224 4.320 -0.002 0.000 0.215 120 A C 2.143 179.769 177.584 0.071 0.000 1.181 120 A CA 0.793 52.864 52.037 0.056 0.000 0.620 120 A CB -0.451 18.573 19.000 0.040 0.000 0.821 120 A HN 0.121 nan 8.150 nan 0.000 0.443 121 L N -0.339 120.944 121.223 0.100 0.000 2.141 121 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 121 L C 2.228 179.188 176.870 0.150 0.000 1.094 121 L CA 1.566 56.494 54.840 0.146 0.000 0.763 121 L CB -0.333 41.858 42.059 0.220 0.000 0.908 121 L HN 0.687 nan 8.230 nan 0.000 0.437 122 I N -4.939 115.709 120.570 0.131 0.000 4.018 122 I HA 0.234 4.403 4.170 -0.002 0.000 0.337 122 I C 0.591 176.729 176.117 0.034 0.000 1.327 122 I CA -0.215 61.118 61.300 0.056 0.000 1.100 122 I CB 0.057 38.085 38.000 0.046 0.000 1.025 122 I HN 0.151 nan 8.210 nan 0.000 0.396 123 N N 2.824 121.553 118.700 0.049 0.000 2.714 123 N HA -0.233 4.506 4.740 -0.002 0.000 0.253 123 N C -0.879 174.655 175.510 0.040 0.000 1.024 123 N CA 0.984 54.056 53.050 0.038 0.000 0.726 123 N CB -0.949 37.552 38.487 0.023 0.000 0.908 123 N HN 0.798 nan 8.380 nan 0.000 0.542 124 Q N -0.150 119.685 119.800 0.058 0.000 2.389 124 Q HA 0.362 4.701 4.340 -0.002 0.000 0.277 124 Q C -0.801 175.254 176.000 0.092 0.000 1.082 124 Q CA -0.880 54.967 55.803 0.073 0.000 0.810 124 Q CB 2.202 30.986 28.738 0.077 0.000 1.374 124 Q HN 0.226 nan 8.270 nan 0.000 0.422 125 K N 2.342 122.803 120.400 0.101 0.000 2.206 125 K HA 0.440 4.759 4.320 -0.002 0.000 0.264 125 K C -0.689 175.978 176.600 0.113 0.000 0.967 125 K CA -0.540 55.798 56.287 0.085 0.000 0.844 125 K CB 0.902 33.435 32.500 0.055 0.000 1.099 125 K HN 0.558 nan 8.250 nan 0.000 0.441 126 I N 3.498 124.080 120.570 0.020 0.000 2.648 126 I HA 0.003 4.172 4.170 -0.002 0.000 0.284 126 I C 0.754 176.693 176.117 -0.296 0.000 1.153 126 I CA -0.153 61.009 61.300 -0.230 0.000 1.426 126 I CB 1.078 38.978 38.000 -0.167 0.000 1.381 126 I HN 0.683 nan 8.210 nan 0.000 0.571 127 A N 4.828 127.289 122.820 -0.598 0.000 2.466 127 A HA 0.008 4.327 4.320 -0.002 0.000 0.238 127 A C 1.282 178.774 177.584 -0.154 0.000 1.074 127 A CA -0.179 51.697 52.037 -0.269 0.000 0.774 127 A CB 0.328 19.193 19.000 -0.226 0.000 1.015 127 A HN 0.836 nan 8.150 nan 0.000 0.498 128 E N 1.021 121.195 120.200 -0.043 0.000 2.077 128 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 128 E C 1.525 178.121 176.600 -0.007 0.000 0.989 128 E CA 2.270 58.658 56.400 -0.019 0.000 0.800 128 E CB -0.524 29.180 29.700 0.007 0.000 0.746 128 E HN 0.798 nan 8.360 nan 0.000 0.452 129 Y N 0.412 120.667 120.300 -0.076 0.000 2.053 129 Y HA -0.292 4.257 4.550 -0.001 0.000 0.277 129 Y C 2.219 178.071 175.900 -0.081 0.000 1.159 129 Y CA 2.559 60.620 58.100 -0.065 0.000 1.125 129 Y CB -0.731 37.700 38.460 -0.048 0.000 0.969 129 Y HN 0.146 nan 8.280 nan 0.000 0.492 130 A N 0.366 123.263 122.820 0.128 0.000 1.908 130 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 130 A C 2.368 179.913 177.584 -0.066 0.000 1.181 130 A CA 1.927 53.975 52.037 0.018 0.000 0.627 130 A CB -0.851 18.078 19.000 -0.117 0.000 0.818 130 A HN 0.575 nan 8.150 nan 0.000 0.445 131 R N -0.447 119.997 120.500 -0.093 0.000 2.066 131 R HA -0.063 4.276 4.340 -0.002 0.000 0.232 131 R C 2.346 178.600 176.300 -0.077 0.000 1.131 131 R CA 1.415 57.475 56.100 -0.065 0.000 0.955 131 R CB -0.447 29.817 30.300 -0.059 0.000 0.851 131 R HN 0.416 nan 8.270 nan 0.000 0.432 132 A N 1.468 124.214 122.820 -0.124 0.000 1.908 132 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 132 A C 2.129 179.600 177.584 -0.189 0.000 1.181 132 A CA 1.766 53.712 52.037 -0.153 0.000 0.627 132 A CB -0.498 18.382 19.000 -0.200 0.000 0.818 132 A HN 0.415 nan 8.150 nan 0.000 0.445 133 K N -0.527 119.719 120.400 -0.256 0.000 2.001 133 K HA -0.033 4.287 4.320 -0.002 0.000 0.208 133 K C 2.240 178.724 176.600 -0.194 0.000 1.048 133 K CA 1.159 57.286 56.287 -0.268 0.000 0.932 133 K CB -0.366 31.953 32.500 -0.302 0.000 0.715 133 K HN 0.334 nan 8.250 nan 0.000 0.437 134 A N 1.239 124.002 122.820 -0.094 0.000 1.908 134 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 134 A C 2.025 179.589 177.584 -0.032 0.000 1.181 134 A CA 1.314 53.375 52.037 0.041 0.000 0.627 134 A CB -0.646 18.478 19.000 0.208 0.000 0.818 134 A HN 0.311 nan 8.150 nan 0.000 0.445 135 L N -0.585 120.609 121.223 -0.049 0.000 2.079 135 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 135 L C 2.890 179.717 176.870 -0.072 0.000 1.081 135 L CA 1.945 56.762 54.840 -0.038 0.000 0.752 135 L CB -1.036 41.018 42.059 -0.009 0.000 0.896 135 L HN 0.420 nan 8.230 nan 0.000 0.433 136 A N -1.325 121.423 122.820 -0.121 0.000 1.970 136 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 136 A C 2.162 179.616 177.584 -0.218 0.000 1.170 136 A CA 1.078 53.033 52.037 -0.137 0.000 0.645 136 A CB -0.320 18.594 19.000 -0.144 0.000 0.816 136 A HN 0.494 nan 8.150 nan 0.000 0.447 137 E N 0.020 119.995 120.200 -0.375 0.000 2.072 137 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 137 E C 1.869 178.235 176.600 -0.389 0.000 0.985 137 E CA 1.100 57.063 56.400 -0.728 0.000 0.801 137 E CB -0.284 28.563 29.700 -1.423 0.000 0.750 137 E HN 0.593 nan 8.360 nan 0.000 0.452 138 L N 0.801 121.853 121.223 -0.284 0.000 2.093 138 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 138 L C 2.491 179.389 176.870 0.046 0.000 1.085 138 L CA 0.927 55.560 54.840 -0.346 0.000 0.755 138 L CB -0.131 41.359 42.059 -0.948 0.000 0.904 138 L HN 0.056 nan 8.230 nan 0.000 0.435 139 E N 0.282 120.532 120.200 0.084 0.000 2.106 139 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 139 E C 2.120 178.724 176.600 0.007 0.000 0.984 139 E CA 1.178 57.702 56.400 0.206 0.000 0.806 139 E CB -0.335 29.452 29.700 0.146 0.000 0.750 139 E HN 0.356 nan 8.360 nan 0.000 0.458 140 G N 0.292 109.062 108.800 -0.049 0.000 2.408 140 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 140 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 140 G C 1.402 176.226 174.900 -0.126 0.000 1.150 140 G CA 0.588 45.642 45.100 -0.078 0.000 0.776 140 G HN 0.248 nan 8.290 nan 0.000 0.542 141 L N 1.687 122.854 121.223 -0.094 0.000 2.081 141 L HA -0.002 4.337 4.340 -0.002 0.000 0.212 141 L C 2.901 179.533 176.870 -0.396 0.000 1.080 141 L CA 1.917 56.660 54.840 -0.162 0.000 0.754 141 L CB -1.069 40.987 42.059 -0.004 0.000 0.893 141 L HN 0.238 nan 8.230 nan 0.000 0.433 142 G N -1.333 106.962 108.800 -0.842 0.000 2.422 142 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.218 142 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.218 142 G C 1.438 175.889 174.900 -0.748 0.000 1.140 142 G CA 0.584 44.606 45.100 -1.796 0.000 0.775 142 G HN 0.441 nan 8.290 nan 0.000 0.545 143 N N 1.426 119.872 118.700 -0.423 0.000 2.216 143 N HA -0.076 4.663 4.740 -0.002 0.000 0.183 143 N C 1.874 177.271 175.510 -0.188 0.000 1.017 143 N CA 0.732 53.645 53.050 -0.228 0.000 0.861 143 N CB -0.398 37.999 38.487 -0.150 0.000 0.986 143 N HN 0.260 nan 8.380 nan 0.000 0.428 144 N N 0.600 119.164 118.700 -0.227 0.000 2.244 144 N HA -0.111 4.629 4.740 -0.002 0.000 0.183 144 N C 1.643 177.008 175.510 -0.242 0.000 1.016 144 N CA 0.633 53.543 53.050 -0.233 0.000 0.866 144 N CB -0.357 37.954 38.487 -0.293 0.000 0.980 144 N HN 0.352 nan 8.380 nan 0.000 0.430 145 Y N 2.060 122.217 120.300 -0.240 0.000 2.165 145 Y HA -0.165 4.384 4.550 -0.002 0.000 0.286 145 Y C 2.668 178.531 175.900 -0.063 0.000 1.155 145 Y CA 1.201 59.222 58.100 -0.130 0.000 1.164 145 Y CB 0.011 38.346 38.460 -0.208 0.000 0.978 145 Y HN 0.068 nan 8.280 nan 0.000 0.513 146 Q N -0.023 119.791 119.800 0.023 0.000 2.084 146 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 146 Q C 2.386 178.393 176.000 0.010 0.000 0.978 146 Q CA 1.423 57.242 55.803 0.027 0.000 0.844 146 Q CB -0.580 28.154 28.738 -0.006 0.000 0.898 146 Q HN 0.548 nan 8.270 nan 0.000 0.426 147 L N -0.616 120.595 121.223 -0.019 0.000 2.093 147 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 147 L C 2.421 179.292 176.870 0.002 0.000 1.085 147 L CA 1.128 55.953 54.840 -0.025 0.000 0.755 147 L CB -0.600 41.428 42.059 -0.052 0.000 0.904 147 L HN 0.155 nan 8.230 nan 0.000 0.435 148 Y N 0.582 120.797 120.300 -0.140 0.000 2.163 148 Y HA -0.238 4.311 4.550 -0.001 0.000 0.288 148 Y C 2.325 178.177 175.900 -0.080 0.000 1.136 148 Y CA 1.256 59.263 58.100 -0.155 0.000 1.147 148 Y CB -0.327 37.974 38.460 -0.263 0.000 0.987 148 Y HN 0.012 nan 8.280 nan 0.000 0.509 149 L N 0.034 121.172 121.223 -0.142 0.000 2.013 149 L HA -0.233 4.106 4.340 -0.002 0.000 0.212 149 L C 2.201 179.013 176.870 -0.098 0.000 1.073 149 L CA 2.805 57.564 54.840 -0.135 0.000 0.753 149 L CB -1.353 40.730 42.059 0.039 0.000 0.890 149 L HN 0.310 nan 8.230 nan 0.000 0.432 150 T N -0.169 114.353 114.554 -0.054 0.000 2.746 150 T HA -0.139 4.211 4.350 -0.002 0.000 0.267 150 T C 1.911 176.578 174.700 -0.056 0.000 1.039 150 T CA 1.305 63.382 62.100 -0.038 0.000 1.142 150 T CB -0.600 68.253 68.868 -0.024 0.000 0.866 150 T HN 0.535 nan 8.240 nan 0.000 0.444 151 A N 1.079 123.847 122.820 -0.087 0.000 1.940 151 A HA -0.008 4.311 4.320 -0.002 0.000 0.219 151 A C 2.284 179.818 177.584 -0.084 0.000 1.176 151 A CA 1.240 53.218 52.037 -0.099 0.000 0.631 151 A CB -0.823 18.102 19.000 -0.125 0.000 0.814 151 A HN 0.476 nan 8.150 nan 0.000 0.446 152 L N -1.123 120.016 121.223 -0.140 0.000 2.109 152 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 152 L C 2.564 179.474 176.870 0.066 0.000 1.086 152 L CA 1.339 56.179 54.840 -0.000 0.000 0.760 152 L CB -0.368 41.617 42.059 -0.123 0.000 0.910 152 L HN 0.460 nan 8.230 nan 0.000 0.437 153 E N -0.463 119.735 120.200 -0.003 0.000 2.072 153 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 153 E C 2.097 178.691 176.600 -0.011 0.000 0.985 153 E CA 0.745 57.138 56.400 -0.011 0.000 0.801 153 E CB 0.093 29.786 29.700 -0.011 0.000 0.750 153 E HN 0.333 nan 8.360 nan 0.000 0.452 154 E N 0.253 120.457 120.200 0.006 0.000 2.085 154 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 154 E C 1.706 178.343 176.600 0.062 0.000 0.994 154 E CA 0.917 57.327 56.400 0.017 0.000 0.801 154 E CB -0.383 29.322 29.700 0.008 0.000 0.743 154 E HN 0.415 nan 8.360 nan 0.000 0.453 155 W N 2.180 123.422 121.300 -0.097 0.000 2.388 155 W HA -0.139 4.520 4.660 -0.002 0.000 0.294 155 W C 2.146 178.635 176.519 -0.049 0.000 1.212 155 W CA 1.561 58.860 57.345 -0.077 0.000 1.271 155 W CB -0.477 28.927 29.460 -0.094 0.000 1.126 155 W HN 0.097 nan 8.180 nan 0.000 0.535 156 Q N -0.078 119.522 119.800 -0.333 0.000 2.152 156 Q HA -0.284 4.055 4.340 -0.002 0.000 0.206 156 Q C 2.133 177.945 176.000 -0.313 0.000 0.985 156 Q CA 2.488 58.005 55.803 -0.477 0.000 0.863 156 Q CB -0.162 28.416 28.738 -0.266 0.000 0.904 156 Q HN 0.706 nan 8.270 nan 0.000 0.422 157 E N -1.642 118.453 120.200 -0.174 0.000 2.340 157 E HA 0.014 4.363 4.350 -0.002 0.000 0.198 157 E C 0.205 176.758 176.600 -0.078 0.000 0.961 157 E CA 0.158 56.490 56.400 -0.112 0.000 0.905 157 E CB 0.404 30.062 29.700 -0.070 0.000 0.884 157 E HN 0.056 nan 8.360 nan 0.000 0.491 158 N N 1.954 120.622 118.700 -0.052 0.000 2.818 158 N HA 0.144 4.883 4.740 -0.002 0.000 0.301 158 N C -2.086 173.447 175.510 0.038 0.000 1.821 158 N CA -1.199 51.845 53.050 -0.009 0.000 0.930 158 N CB 1.525 40.017 38.487 0.010 0.000 1.263 158 N HN 0.208 nan 8.380 nan 0.000 0.487 159 P HA -0.068 nan 4.420 nan 0.000 0.230 159 P C 1.104 178.519 177.300 0.191 0.000 1.158 159 P CA 0.906 64.061 63.100 0.092 0.000 0.769 159 P CB 0.367 31.991 31.700 -0.128 0.000 0.807 160 S N -2.111 113.649 115.700 0.100 0.000 2.548 160 S HA 0.073 4.542 4.470 -0.002 0.000 0.215 160 S C 1.080 175.725 174.600 0.075 0.000 0.976 160 S CA -0.256 57.996 58.200 0.087 0.000 0.908 160 S CB -0.724 62.505 63.200 0.049 0.000 0.781 160 S HN 0.041 nan 8.310 nan 0.000 0.519 161 S N 1.527 117.273 115.700 0.076 0.000 2.481 161 S HA 0.248 4.717 4.470 -0.002 0.000 0.276 161 S C 1.087 175.711 174.600 0.040 0.000 1.247 161 S CA -0.289 57.940 58.200 0.048 0.000 1.053 161 S CB 0.393 63.616 63.200 0.039 0.000 0.925 161 S HN 0.440 nan 8.310 nan 0.000 0.491 162 T N 5.783 120.347 114.554 0.017 0.000 2.788 162 T HA -0.121 4.228 4.350 -0.002 0.000 0.268 162 T C 1.920 176.602 174.700 -0.029 0.000 1.044 162 T CA 1.330 63.427 62.100 -0.005 0.000 1.139 162 T CB -0.216 68.648 68.868 -0.008 0.000 0.867 162 T HN 0.706 nan 8.240 nan 0.000 0.454 163 R N 0.620 121.107 120.500 -0.022 0.000 2.094 163 R HA -0.120 4.219 4.340 -0.002 0.000 0.239 163 R C 2.313 178.584 176.300 -0.049 0.000 1.137 163 R CA 1.595 57.674 56.100 -0.034 0.000 0.943 163 R CB -0.640 29.647 30.300 -0.022 0.000 0.850 163 R HN 0.238 nan 8.270 nan 0.000 0.433 164 V N 1.320 121.220 119.914 -0.024 0.000 2.343 164 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 164 V C 2.367 178.405 176.094 -0.092 0.000 1.051 164 V CA 1.680 63.967 62.300 -0.021 0.000 1.036 164 V CB -0.353 31.500 31.823 0.050 0.000 0.654 164 V HN 0.344 nan 8.190 nan 0.000 0.451 165 L N -0.430 120.736 121.223 -0.095 0.000 2.093 165 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 165 L C 2.678 179.344 176.870 -0.339 0.000 1.085 165 L CA 1.671 56.358 54.840 -0.256 0.000 0.755 165 L CB -0.561 41.426 42.059 -0.119 0.000 0.904 165 L HN 0.248 nan 8.230 nan 0.000 0.435 166 R N 0.157 120.530 120.500 -0.212 0.000 2.092 166 R HA -0.167 4.172 4.340 -0.002 0.000 0.231 166 R C 1.832 178.007 176.300 -0.210 0.000 1.119 166 R CA 1.570 57.550 56.100 -0.200 0.000 0.970 166 R CB -0.068 30.158 30.300 -0.124 0.000 0.864 166 R HN 0.269 nan 8.270 nan 0.000 0.440 167 D N -0.135 120.153 120.400 -0.188 0.000 2.092 167 D HA -0.178 4.461 4.640 -0.002 0.000 0.193 167 D C 1.790 177.951 176.300 -0.232 0.000 0.994 167 D CA 1.379 55.280 54.000 -0.166 0.000 0.828 167 D CB -0.412 40.315 40.800 -0.121 0.000 0.963 167 D HN 0.119 nan 8.370 nan 0.000 0.450 168 V N 0.479 120.161 119.914 -0.386 0.000 2.427 168 V HA -0.187 3.932 4.120 -0.002 0.000 0.248 168 V C 2.402 178.098 176.094 -0.664 0.000 1.051 168 V CA 1.634 63.591 62.300 -0.573 0.000 1.048 168 V CB -0.169 31.125 31.823 -0.882 0.000 0.666 168 V HN 0.069 nan 8.190 nan 0.000 0.456 169 R N -0.096 119.982 120.500 -0.702 0.000 2.081 169 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 169 R C 2.170 178.444 176.300 -0.043 0.000 1.131 169 R CA 2.368 58.225 56.100 -0.405 0.000 0.960 169 R CB -0.369 29.673 30.300 -0.430 0.000 0.856 169 R HN 0.703 nan 8.270 nan 0.000 0.436 170 N N -0.495 118.143 118.700 -0.102 0.000 2.106 170 N HA -0.128 4.611 4.740 -0.002 0.000 0.188 170 N C 1.718 177.195 175.510 -0.054 0.000 1.029 170 N CA 0.588 53.612 53.050 -0.044 0.000 0.848 170 N CB 0.055 38.498 38.487 -0.074 0.000 1.007 170 N HN 0.044 nan 8.380 nan 0.000 0.423 171 R N 0.853 121.313 120.500 -0.066 0.000 2.091 171 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 171 R C 1.968 178.156 176.300 -0.187 0.000 1.136 171 R CA 0.972 57.031 56.100 -0.069 0.000 0.959 171 R CB -1.250 29.093 30.300 0.071 0.000 0.856 171 R HN 0.362 nan 8.270 nan 0.000 0.437 172 F N 2.063 121.845 119.950 -0.280 0.000 2.134 172 F HA -0.137 4.389 4.527 -0.002 0.000 0.299 172 F C 1.814 177.492 175.800 -0.202 0.000 1.097 172 F CA 1.510 59.277 58.000 -0.389 0.000 1.264 172 F CB -0.060 38.894 39.000 -0.076 0.000 1.001 172 F HN 0.026 nan 8.300 nan 0.000 0.479 173 E N 0.542 120.641 120.200 -0.169 0.000 2.152 173 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 173 E C 2.306 178.762 176.600 -0.239 0.000 0.983 173 E CA 1.278 57.569 56.400 -0.182 0.000 0.818 173 E CB -0.146 29.641 29.700 0.145 0.000 0.758 173 E HN 0.503 nan 8.360 nan 0.000 0.467 174 I N 0.984 121.417 120.570 -0.229 0.000 2.142 174 I HA -0.300 3.869 4.170 -0.002 0.000 0.240 174 I C 2.322 178.222 176.117 -0.362 0.000 1.078 174 I CA 1.062 62.210 61.300 -0.254 0.000 1.343 174 I CB -0.184 37.686 38.000 -0.217 0.000 1.046 174 I HN 0.115 nan 8.210 nan 0.000 0.405 175 L N 0.327 121.278 121.223 -0.453 0.000 2.013 175 L HA -0.303 4.036 4.340 -0.002 0.000 0.212 175 L C 2.328 178.980 176.870 -0.364 0.000 1.073 175 L CA 1.804 56.335 54.840 -0.516 0.000 0.753 175 L CB -0.666 41.010 42.059 -0.639 0.000 0.890 175 L HN 0.318 nan 8.230 nan 0.000 0.432 176 D N -0.877 119.291 120.400 -0.387 0.000 2.123 176 D HA -0.219 4.420 4.640 -0.002 0.000 0.196 176 D C 2.332 178.524 176.300 -0.181 0.000 0.992 176 D CA 1.561 55.426 54.000 -0.224 0.000 0.833 176 D CB 0.068 40.635 40.800 -0.389 0.000 0.954 176 D HN 0.156 nan 8.370 nan 0.000 0.455 177 S N -1.359 114.197 115.700 -0.239 0.000 2.383 177 S HA -0.075 4.395 4.470 -0.002 0.000 0.227 177 S C 1.875 176.258 174.600 -0.361 0.000 1.026 177 S CA 0.450 58.515 58.200 -0.224 0.000 0.981 177 S CB -0.304 62.778 63.200 -0.196 0.000 0.818 177 S HN 0.183 nan 8.310 nan 0.000 0.472 178 L N 0.882 121.800 121.223 -0.509 0.000 2.017 178 L HA 0.115 4.454 4.340 -0.002 0.000 0.208 178 L C 2.125 178.476 176.870 -0.864 0.000 1.073 178 L CA 1.693 56.014 54.840 -0.865 0.000 0.745 178 L CB -1.509 40.049 42.059 -0.835 0.000 0.894 178 L HN 0.382 nan 8.230 nan 0.000 0.432 179 F N -0.510 119.127 119.950 -0.522 0.000 2.102 179 F HA -0.251 4.275 4.527 -0.002 0.000 0.298 179 F C 2.471 178.045 175.800 -0.378 0.000 1.105 179 F CA 1.695 59.404 58.000 -0.485 0.000 1.239 179 F CB -0.838 37.559 39.000 -1.004 0.000 0.991 179 F HN 0.048 nan 8.300 nan 0.000 0.474 180 T N -0.572 113.892 114.554 -0.150 0.000 2.684 180 T HA -0.278 4.071 4.350 -0.002 0.000 0.267 180 T C 1.866 176.514 174.700 -0.087 0.000 1.036 180 T CA 1.634 63.713 62.100 -0.034 0.000 1.148 180 T CB -0.419 68.444 68.868 -0.009 0.000 0.863 180 T HN 0.321 nan 8.240 nan 0.000 0.436 181 Q N -0.521 119.150 119.800 -0.214 0.000 2.084 181 Q HA -0.090 4.249 4.340 -0.002 0.000 0.202 181 Q C 2.074 178.020 176.000 -0.090 0.000 0.978 181 Q CA 1.616 57.296 55.803 -0.205 0.000 0.844 181 Q CB -0.194 28.307 28.738 -0.395 0.000 0.898 181 Q HN 0.715 nan 8.270 nan 0.000 0.426 182 Y N -1.150 119.014 120.300 -0.227 0.000 2.365 182 Y HA -0.078 4.471 4.550 -0.002 0.000 0.293 182 Y C 2.359 177.801 175.900 -0.764 0.000 1.119 182 Y CA -0.489 57.352 58.100 -0.431 0.000 1.203 182 Y CB 0.123 38.392 38.460 -0.318 0.000 1.026 182 Y HN 0.127 nan 8.280 nan 0.000 0.549 183 M N 0.215 119.679 119.600 -0.227 0.000 2.108 183 M HA -0.167 4.313 4.480 -0.002 0.000 0.257 183 M C -0.797 175.377 176.300 -0.210 0.000 1.071 183 M CA 1.776 56.962 55.300 -0.191 0.000 1.093 183 M CB -2.436 30.192 32.600 0.046 0.000 1.345 183 M HN 0.090 nan 8.290 nan 0.000 0.403 184 P HA -0.096 nan 4.420 nan 0.000 0.219 184 P C 1.421 178.647 177.300 -0.123 0.000 1.146 184 P CA 1.686 64.751 63.100 -0.058 0.000 0.808 184 P CB -0.290 31.395 31.700 -0.025 0.000 0.779 185 S N -2.093 113.408 115.700 -0.332 0.000 2.603 185 S HA 0.033 4.502 4.470 -0.002 0.000 0.220 185 S C 1.100 175.587 174.600 -0.189 0.000 0.967 185 S CA 0.105 58.132 58.200 -0.289 0.000 0.920 185 S CB -1.460 61.546 63.200 -0.324 0.000 0.773 185 S HN 0.158 nan 8.310 nan 0.000 0.529 186 F N 2.113 122.115 119.950 0.087 0.000 2.645 186 F HA 0.381 4.907 4.527 -0.002 0.000 0.300 186 F C 1.434 177.351 175.800 0.195 0.000 1.115 186 F CA -0.903 57.182 58.000 0.142 0.000 1.355 186 F CB 0.120 39.212 39.000 0.153 0.000 1.026 186 F HN 0.273 nan 8.300 nan 0.000 0.536 187 R N -0.836 119.783 120.500 0.199 0.000 2.559 187 R HA 0.293 4.633 4.340 -0.002 0.000 0.448 187 R C -0.989 175.328 176.300 0.028 0.000 0.953 187 R CA -0.276 55.864 56.100 0.067 0.000 1.086 187 R CB -0.796 29.476 30.300 -0.048 0.000 1.491 187 R HN -0.019 nan 8.270 nan 0.000 0.597 188 V N 2.027 121.997 119.914 0.093 0.000 2.720 188 V HA -0.034 4.085 4.120 -0.002 0.000 0.307 188 V C 0.782 176.924 176.094 0.080 0.000 1.071 188 V CA 0.618 62.993 62.300 0.124 0.000 1.199 188 V CB 0.907 32.858 31.823 0.215 0.000 0.900 188 V HN 0.371 nan 8.190 nan 0.000 0.494 189 T N 4.825 119.395 114.554 0.027 0.000 2.866 189 T HA 0.337 4.686 4.350 -0.002 0.000 0.293 189 T C 1.322 175.897 174.700 -0.208 0.000 1.005 189 T CA 1.030 63.091 62.100 -0.065 0.000 1.162 189 T CB 0.352 69.209 68.868 -0.018 0.000 0.968 189 T HN 1.457 nan 8.240 nan 0.000 0.530 190 G N 2.688 111.293 108.800 -0.325 0.000 2.241 190 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.244 190 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.244 190 G C 0.370 174.783 174.900 -0.813 0.000 0.998 190 G CA 0.157 44.914 45.100 -0.571 0.000 0.621 190 G HN 0.785 nan 8.290 nan 0.000 0.519 191 Y N 0.732 120.965 120.300 -0.111 0.000 2.706 191 Y HA 0.472 5.021 4.550 -0.001 0.000 0.255 191 Y C 1.831 177.625 175.900 -0.176 0.000 1.163 191 Y CA 0.250 58.293 58.100 -0.095 0.000 1.174 191 Y CB 0.526 38.970 38.460 -0.026 0.000 1.200 191 Y HN 0.273 nan 8.280 nan 0.000 0.544 192 E N 0.267 120.258 120.200 -0.348 0.000 2.106 192 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 192 E C 2.015 178.385 176.600 -0.383 0.000 0.984 192 E CA 1.287 57.308 56.400 -0.630 0.000 0.806 192 E CB -0.146 28.468 29.700 -1.810 0.000 0.750 192 E HN 0.264 nan 8.360 nan 0.000 0.458 193 V N 1.558 121.346 119.914 -0.210 0.000 2.270 193 V HA -0.148 3.971 4.120 -0.002 0.000 0.245 193 V C -0.867 175.301 176.094 0.123 0.000 1.043 193 V CA 1.888 64.219 62.300 0.053 0.000 1.014 193 V CB -1.484 30.419 31.823 0.134 0.000 0.645 193 V HN 0.273 nan 8.190 nan 0.000 0.447 194 P HA -0.103 nan 4.420 nan 0.000 0.222 194 P C 1.505 178.888 177.300 0.139 0.000 1.147 194 P CA 1.310 64.498 63.100 0.146 0.000 0.790 194 P CB -0.019 31.774 31.700 0.156 0.000 0.780 195 L N -1.164 120.141 121.223 0.137 0.000 2.591 195 L HA 0.106 4.445 4.340 -0.002 0.000 0.228 195 L C 2.490 179.473 176.870 0.188 0.000 1.133 195 L CA -0.021 54.920 54.840 0.168 0.000 0.880 195 L CB -0.483 41.697 42.059 0.202 0.000 1.033 195 L HN -0.068 nan 8.230 nan 0.000 0.450 196 L N -0.213 121.099 121.223 0.147 0.000 2.093 196 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 196 L C 2.766 179.724 176.870 0.147 0.000 1.085 196 L CA 1.836 56.774 54.840 0.163 0.000 0.755 196 L CB -0.074 42.061 42.059 0.128 0.000 0.904 196 L HN 0.483 nan 8.230 nan 0.000 0.435 197 S N -1.439 114.297 115.700 0.061 0.000 2.387 197 S HA -0.127 4.342 4.470 -0.002 0.000 0.226 197 S C 1.867 176.349 174.600 -0.197 0.000 1.026 197 S CA 0.979 59.132 58.200 -0.078 0.000 0.972 197 S CB -0.683 62.472 63.200 -0.075 0.000 0.814 197 S HN 0.203 nan 8.310 nan 0.000 0.477 198 V N 1.021 120.933 119.914 -0.002 0.000 2.287 198 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 198 V C 2.250 178.337 176.094 -0.012 0.000 1.053 198 V CA 2.259 64.591 62.300 0.052 0.000 1.027 198 V CB -1.018 30.867 31.823 0.102 0.000 0.646 198 V HN 0.647 nan 8.190 nan 0.000 0.447 199 Y N 1.113 121.395 120.300 -0.030 0.000 2.114 199 Y HA -0.234 4.315 4.550 -0.001 0.000 0.284 199 Y C 2.418 178.326 175.900 0.014 0.000 1.143 199 Y CA 1.851 59.970 58.100 0.033 0.000 1.135 199 Y CB -0.527 38.027 38.460 0.158 0.000 0.980 199 Y HN 0.159 nan 8.280 nan 0.000 0.499 200 A N 0.238 123.227 122.820 0.282 0.000 1.917 200 A HA -0.266 4.053 4.320 -0.002 0.000 0.219 200 A C 2.080 179.711 177.584 0.079 0.000 1.182 200 A CA 2.044 54.205 52.037 0.208 0.000 0.633 200 A CB -0.675 18.391 19.000 0.109 0.000 0.819 200 A HN 0.592 nan 8.150 nan 0.000 0.448 201 Q N -0.796 118.961 119.800 -0.071 0.000 2.083 201 Q HA -0.024 4.315 4.340 -0.002 0.000 0.198 201 Q C 2.449 178.527 176.000 0.130 0.000 0.969 201 Q CA 1.531 57.293 55.803 -0.068 0.000 0.838 201 Q CB -0.724 27.764 28.738 -0.417 0.000 0.900 201 Q HN 0.664 nan 8.270 nan 0.000 0.436 202 A N 1.188 124.067 122.820 0.098 0.000 1.898 202 A HA -0.026 4.293 4.320 -0.002 0.000 0.216 202 A C 2.353 179.839 177.584 -0.164 0.000 1.181 202 A CA 1.745 53.818 52.037 0.060 0.000 0.620 202 A CB -0.671 18.220 19.000 -0.181 0.000 0.819 202 A HN 0.342 nan 8.150 nan 0.000 0.442 203 A N 0.412 122.980 122.820 -0.420 0.000 1.908 203 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 203 A C 2.071 179.405 177.584 -0.416 0.000 1.181 203 A CA 1.864 53.465 52.037 -0.726 0.000 0.627 203 A CB -0.899 17.591 19.000 -0.850 0.000 0.818 203 A HN 0.713 nan 8.150 nan 0.000 0.445 204 N N -0.073 118.554 118.700 -0.121 0.000 2.061 204 N HA -0.159 4.580 4.740 -0.002 0.000 0.193 204 N C 1.786 177.311 175.510 0.025 0.000 1.030 204 N CA 1.716 54.828 53.050 0.104 0.000 0.856 204 N CB -0.193 38.497 38.487 0.339 0.000 1.023 204 N HN 0.527 nan 8.380 nan 0.000 0.424 205 L N -0.377 120.847 121.223 0.002 0.000 2.109 205 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 205 L C 2.594 179.358 176.870 -0.178 0.000 1.086 205 L CA 0.875 55.754 54.840 0.065 0.000 0.760 205 L CB -0.754 41.510 42.059 0.342 0.000 0.910 205 L HN 0.371 nan 8.230 nan 0.000 0.437 206 H N 0.388 118.970 119.070 -0.814 0.000 2.353 206 H HA -0.139 4.416 4.556 -0.002 0.000 0.300 206 H C 2.348 177.498 175.328 -0.296 0.000 1.090 206 H CA 1.224 56.731 56.048 -0.901 0.000 1.327 206 H CB 0.253 29.503 29.762 -0.854 0.000 1.383 206 H HN 0.240 nan 8.280 nan 0.000 0.508 207 L N 0.432 121.543 121.223 -0.187 0.000 2.201 207 L HA -0.167 4.173 4.340 -0.002 0.000 0.212 207 L C 2.477 179.319 176.870 -0.046 0.000 1.105 207 L CA 0.459 55.231 54.840 -0.113 0.000 0.775 207 L CB -0.174 41.836 42.059 -0.082 0.000 0.913 207 L HN 0.323 nan 8.230 nan 0.000 0.440 208 L N -0.834 120.312 121.223 -0.130 0.000 2.109 208 L HA -0.192 4.147 4.340 -0.002 0.000 0.207 208 L C 2.495 179.443 176.870 0.129 0.000 1.086 208 L CA 0.593 55.314 54.840 -0.198 0.000 0.760 208 L CB -0.285 41.658 42.059 -0.193 0.000 0.910 208 L HN 0.228 nan 8.230 nan 0.000 0.437 209 L N -0.495 120.871 121.223 0.239 0.000 2.017 209 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 209 L C 2.226 179.309 176.870 0.355 0.000 1.073 209 L CA 1.694 56.759 54.840 0.375 0.000 0.745 209 L CB -0.358 41.864 42.059 0.271 0.000 0.894 209 L HN 0.086 nan 8.230 nan 0.000 0.432 210 L N -0.126 121.199 121.223 0.171 0.000 2.275 210 L HA -0.171 4.168 4.340 -0.002 0.000 0.215 210 L C 2.448 179.365 176.870 0.079 0.000 1.119 210 L CA 1.496 56.411 54.840 0.124 0.000 0.790 210 L CB -1.213 40.831 42.059 -0.025 0.000 0.919 210 L HN 0.416 nan 8.230 nan 0.000 0.443 211 K N -0.444 119.995 120.400 0.064 0.000 2.148 211 K HA -0.173 4.146 4.320 -0.002 0.000 0.204 211 K C 1.438 177.990 176.600 -0.081 0.000 1.050 211 K CA 1.301 57.598 56.287 0.016 0.000 0.942 211 K CB 0.096 32.596 32.500 -0.000 0.000 0.724 211 K HN 0.230 nan 8.250 nan 0.000 0.446 212 D N 0.919 121.335 120.400 0.027 0.000 2.123 212 D HA -0.160 4.479 4.640 -0.002 0.000 0.196 212 D C 1.810 177.874 176.300 -0.394 0.000 0.992 212 D CA 1.486 55.461 54.000 -0.042 0.000 0.833 212 D CB -0.288 40.834 40.800 0.535 0.000 0.954 212 D HN 0.363 nan 8.370 nan 0.000 0.455 213 A N 0.836 123.440 122.820 -0.359 0.000 1.978 213 A HA -0.192 4.128 4.320 -0.002 0.000 0.220 213 A C 2.316 179.714 177.584 -0.311 0.000 1.170 213 A CA 2.425 54.138 52.037 -0.539 0.000 0.636 213 A CB -0.614 17.983 19.000 -0.672 0.000 0.810 213 A HN 0.345 nan 8.150 nan 0.000 0.448 214 S N -0.555 115.028 115.700 -0.195 0.000 2.414 214 S HA 0.013 4.482 4.470 -0.002 0.000 0.227 214 S C 1.743 176.203 174.600 -0.233 0.000 1.022 214 S CA 1.238 59.369 58.200 -0.115 0.000 0.958 214 S CB -0.506 62.712 63.200 0.030 0.000 0.797 214 S HN 0.483 nan 8.310 nan 0.000 0.493 215 I N -0.878 119.429 120.570 -0.437 0.000 2.731 215 I HA 0.214 4.383 4.170 -0.002 0.000 0.260 215 I C 1.405 177.192 176.117 -0.551 0.000 1.138 215 I CA 0.846 61.799 61.300 -0.578 0.000 1.461 215 I CB -0.024 37.396 38.000 -0.968 0.000 1.128 215 I HN 0.248 nan 8.210 nan 0.000 0.438 216 F N -0.353 119.295 119.950 -0.505 0.000 2.746 216 F HA 0.322 4.849 4.527 -0.001 0.000 0.313 216 F C 2.327 177.472 175.800 -1.093 0.000 1.095 216 F CA -0.034 57.422 58.000 -0.907 0.000 1.224 216 F CB -0.103 37.906 39.000 -1.651 0.000 1.060 216 F HN -0.077 nan 8.300 nan 0.000 0.584 217 G N 0.603 109.086 108.800 -0.528 0.000 2.476 217 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.218 217 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.218 217 G C 1.599 176.541 174.900 0.070 0.000 1.164 217 G CA 1.023 46.071 45.100 -0.087 0.000 0.768 217 G HN 0.240 nan 8.290 nan 0.000 0.560 218 E N 0.925 121.130 120.200 0.007 0.000 2.058 218 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 218 E C 2.383 179.019 176.600 0.060 0.000 0.997 218 E CA 1.425 57.858 56.400 0.055 0.000 0.801 218 E CB -0.275 29.445 29.700 0.034 0.000 0.746 218 E HN 0.623 nan 8.360 nan 0.000 0.450 219 E N -0.870 119.353 120.200 0.038 0.000 2.153 219 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 219 E C 1.752 178.440 176.600 0.145 0.000 0.988 219 E CA 0.823 57.302 56.400 0.132 0.000 0.811 219 E CB -0.164 29.705 29.700 0.282 0.000 0.746 219 E HN 0.385 nan 8.360 nan 0.000 0.466 220 W N -0.243 120.964 121.300 -0.155 0.000 2.678 220 W HA 0.186 4.845 4.660 -0.002 0.000 0.256 220 W C 1.454 177.790 176.519 -0.305 0.000 1.280 220 W CA 1.129 58.269 57.345 -0.341 0.000 1.345 220 W CB 0.014 29.210 29.460 -0.440 0.000 1.118 220 W HN 0.224 nan 8.180 nan 0.000 0.629 221 G N -1.645 107.170 108.800 0.024 0.000 2.192 221 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.193 221 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.193 221 G C 0.036 174.910 174.900 -0.043 0.000 0.999 221 G CA -0.815 44.264 45.100 -0.036 0.000 0.659 221 G HN 0.063 nan 8.290 nan 0.000 0.503 222 F N 2.713 122.735 119.950 0.120 0.000 2.506 222 F HA 0.440 4.966 4.527 -0.001 0.000 0.351 222 F C 1.684 177.533 175.800 0.082 0.000 1.136 222 F CA 0.385 58.459 58.000 0.124 0.000 1.298 222 F CB 0.878 39.986 39.000 0.181 0.000 1.145 222 F HN 0.269 nan 8.300 nan 0.000 0.593 223 S N 0.714 116.596 115.700 0.303 0.000 2.624 223 S HA 0.098 4.567 4.470 -0.002 0.000 0.263 223 S C 0.994 175.678 174.600 0.141 0.000 1.287 223 S CA -0.489 57.813 58.200 0.169 0.000 0.990 223 S CB 1.147 64.421 63.200 0.122 0.000 0.950 223 S HN 0.670 nan 8.310 nan 0.000 0.561 224 T N 1.662 116.266 114.554 0.084 0.000 2.788 224 T HA -0.093 4.256 4.350 -0.002 0.000 0.268 224 T C 1.897 176.618 174.700 0.035 0.000 1.044 224 T CA 2.043 64.174 62.100 0.052 0.000 1.139 224 T CB -0.967 67.920 68.868 0.033 0.000 0.867 224 T HN 0.809 nan 8.240 nan 0.000 0.454 225 T N 2.132 116.704 114.554 0.030 0.000 2.708 225 T HA -0.051 4.298 4.350 -0.002 0.000 0.266 225 T C 2.433 177.113 174.700 -0.033 0.000 1.037 225 T CA 1.194 63.296 62.100 0.003 0.000 1.146 225 T CB -0.615 68.255 68.868 0.004 0.000 0.865 225 T HN 0.440 nan 8.240 nan 0.000 0.435 226 A N 1.130 123.936 122.820 -0.022 0.000 1.877 226 A HA -0.024 4.295 4.320 -0.002 0.000 0.216 226 A C 2.327 179.788 177.584 -0.204 0.000 1.186 226 A CA 1.302 53.246 52.037 -0.154 0.000 0.620 226 A CB -0.844 18.163 19.000 0.013 0.000 0.822 226 A HN 0.513 nan 8.150 nan 0.000 0.443 227 I N -0.064 120.512 120.570 0.010 0.000 2.226 227 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 227 I C 2.119 178.291 176.117 0.092 0.000 1.100 227 I CA 1.279 62.637 61.300 0.097 0.000 1.374 227 I CB -0.402 37.651 38.000 0.088 0.000 1.057 227 I HN 0.269 nan 8.210 nan 0.000 0.413 228 N N 0.875 119.600 118.700 0.042 0.000 2.188 228 N HA -0.143 4.596 4.740 -0.002 0.000 0.184 228 N C 1.582 177.135 175.510 0.072 0.000 1.018 228 N CA 1.039 54.131 53.050 0.069 0.000 0.858 228 N CB -0.472 38.034 38.487 0.032 0.000 0.989 228 N HN 0.274 nan 8.380 nan 0.000 0.426 229 N N 0.084 118.758 118.700 -0.043 0.000 2.120 229 N HA -0.126 4.613 4.740 -0.002 0.000 0.188 229 N C 1.464 176.913 175.510 -0.101 0.000 1.024 229 N CA 0.891 53.871 53.050 -0.117 0.000 0.852 229 N CB -0.491 37.849 38.487 -0.244 0.000 1.003 229 N HN 0.334 nan 8.380 nan 0.000 0.424 230 Y N -0.162 120.132 120.300 -0.010 0.000 2.181 230 Y HA -0.166 4.384 4.550 -0.002 0.000 0.288 230 Y C 2.339 178.256 175.900 0.029 0.000 1.146 230 Y CA 0.849 58.949 58.100 -0.000 0.000 1.164 230 Y CB -1.006 37.447 38.460 -0.011 0.000 0.982 230 Y HN 0.171 nan 8.280 nan 0.000 0.515 231 Y N 1.029 121.396 120.300 0.111 0.000 2.181 231 Y HA -0.260 4.289 4.550 -0.002 0.000 0.288 231 Y C 2.068 177.989 175.900 0.035 0.000 1.146 231 Y CA 1.687 59.823 58.100 0.061 0.000 1.164 231 Y CB -0.293 38.191 38.460 0.039 0.000 0.982 231 Y HN 0.063 nan 8.280 nan 0.000 0.515 232 N N 0.291 119.012 118.700 0.035 0.000 2.188 232 N HA -0.157 4.582 4.740 -0.002 0.000 0.184 232 N C 1.911 177.355 175.510 -0.110 0.000 1.018 232 N CA 1.316 54.334 53.050 -0.054 0.000 0.858 232 N CB -0.479 38.021 38.487 0.022 0.000 0.989 232 N HN 0.386 nan 8.380 nan 0.000 0.426 233 R N 1.154 121.612 120.500 -0.071 0.000 2.081 233 R HA -0.066 4.273 4.340 -0.002 0.000 0.235 233 R C 2.156 178.357 176.300 -0.165 0.000 1.131 233 R CA 1.193 57.240 56.100 -0.088 0.000 0.960 233 R CB -0.097 30.185 30.300 -0.030 0.000 0.856 233 R HN 0.266 nan 8.270 nan 0.000 0.436 234 Q N -0.315 119.382 119.800 -0.171 0.000 2.112 234 Q HA -0.213 4.127 4.340 -0.002 0.000 0.206 234 Q C 1.900 177.730 176.000 -0.285 0.000 0.987 234 Q CA 1.767 57.428 55.803 -0.238 0.000 0.858 234 Q CB 0.065 28.695 28.738 -0.179 0.000 0.905 234 Q HN 0.354 nan 8.270 nan 0.000 0.420 235 M N -0.476 118.923 119.600 -0.335 0.000 2.175 235 M HA -0.104 4.375 4.480 -0.002 0.000 0.264 235 M C 2.377 178.584 176.300 -0.155 0.000 1.063 235 M CA 1.145 56.298 55.300 -0.245 0.000 1.119 235 M CB -1.067 31.361 32.600 -0.287 0.000 1.377 235 M HN 0.155 nan 8.290 nan 0.000 0.415 236 S N 0.711 116.315 115.700 -0.161 0.000 2.368 236 S HA -0.037 4.432 4.470 -0.002 0.000 0.225 236 S C 1.952 176.419 174.600 -0.221 0.000 1.030 236 S CA 0.898 59.019 58.200 -0.131 0.000 0.999 236 S CB -0.089 63.047 63.200 -0.107 0.000 0.844 236 S HN 0.441 nan 8.310 nan 0.000 0.459 237 L N 0.805 121.814 121.223 -0.356 0.000 2.156 237 L HA 0.011 4.350 4.340 -0.002 0.000 0.208 237 L C 2.276 178.761 176.870 -0.642 0.000 1.095 237 L CA 0.801 55.231 54.840 -0.682 0.000 0.770 237 L CB -0.521 41.031 42.059 -0.845 0.000 0.914 237 L HN 0.341 nan 8.230 nan 0.000 0.439 238 I N 0.250 120.567 120.570 -0.422 0.000 2.163 238 I HA -0.307 3.862 4.170 -0.002 0.000 0.243 238 I C 2.862 178.695 176.117 -0.473 0.000 1.085 238 I CA 1.286 62.343 61.300 -0.405 0.000 1.347 238 I CB -0.492 37.270 38.000 -0.396 0.000 1.044 238 I HN 0.213 nan 8.210 nan 0.000 0.408 239 A N 0.178 122.767 122.820 -0.385 0.000 1.858 239 A HA -0.302 4.017 4.320 -0.002 0.000 0.216 239 A C 2.334 179.950 177.584 0.054 0.000 1.190 239 A CA 2.012 53.995 52.037 -0.090 0.000 0.617 239 A CB -0.874 18.225 19.000 0.165 0.000 0.827 239 A HN 0.515 nan 8.150 nan 0.000 0.443 240 Q N -1.268 118.521 119.800 -0.017 0.000 2.030 240 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 240 Q C 2.014 178.209 176.000 0.324 0.000 0.986 240 Q CA 2.184 58.040 55.803 0.089 0.000 0.843 240 Q CB -0.337 28.370 28.738 -0.051 0.000 0.904 240 Q HN 0.836 nan 8.270 nan 0.000 0.420 241 Y N -0.013 120.420 120.300 0.222 0.000 2.145 241 Y HA -0.200 4.349 4.550 -0.002 0.000 0.286 241 Y C 2.874 179.059 175.900 0.476 0.000 1.145 241 Y CA 0.551 58.883 58.100 0.386 0.000 1.148 241 Y CB -0.072 38.475 38.460 0.145 0.000 0.981 241 Y HN 0.192 nan 8.280 nan 0.000 0.507 242 S N 0.152 116.159 115.700 0.513 0.000 2.370 242 S HA -0.204 4.265 4.470 -0.002 0.000 0.226 242 S C 1.369 176.203 174.600 0.390 0.000 1.033 242 S CA 1.643 60.085 58.200 0.403 0.000 1.011 242 S CB -0.392 62.989 63.200 0.302 0.000 0.852 242 S HN 0.454 nan 8.310 nan 0.000 0.457 243 D N 0.072 120.738 120.400 0.442 0.000 2.144 243 D HA -0.090 4.549 4.640 -0.002 0.000 0.200 243 D C 1.749 178.225 176.300 0.294 0.000 0.978 243 D CA 1.149 55.394 54.000 0.408 0.000 0.833 243 D CB -0.461 40.554 40.800 0.358 0.000 0.961 243 D HN 0.550 nan 8.370 nan 0.000 0.470 244 H N 0.066 119.303 119.070 0.278 0.000 2.293 244 H HA -0.088 4.467 4.556 -0.002 0.000 0.300 244 H C 2.120 177.584 175.328 0.227 0.000 1.082 244 H CA 2.015 58.219 56.048 0.260 0.000 1.308 244 H CB -0.300 29.563 29.762 0.168 0.000 1.375 244 H HN 0.051 nan 8.280 nan 0.000 0.495 245 C N -0.413 119.052 119.300 0.275 0.000 2.393 245 C HA -0.159 4.300 4.460 -0.002 0.000 0.276 245 C C 2.952 177.962 174.990 0.033 0.000 1.215 245 C CA 1.170 60.284 59.018 0.160 0.000 1.743 245 C CB -0.959 26.886 27.740 0.176 0.000 2.044 245 C HN 0.496 nan 8.230 nan 0.000 0.464 246 V N 0.305 120.172 119.914 -0.078 0.000 2.323 246 V HA -0.249 3.870 4.120 -0.002 0.000 0.244 246 V C 2.502 178.557 176.094 -0.065 0.000 1.041 246 V CA 2.097 64.279 62.300 -0.196 0.000 1.025 246 V CB -0.930 30.536 31.823 -0.595 0.000 0.656 246 V HN 0.618 nan 8.190 nan 0.000 0.451 247 Q N -1.010 118.726 119.800 -0.107 0.000 2.030 247 Q HA -0.264 4.075 4.340 -0.002 0.000 0.204 247 Q C 2.084 177.845 176.000 -0.399 0.000 0.986 247 Q CA 2.557 58.193 55.803 -0.278 0.000 0.843 247 Q CB -0.196 28.287 28.738 -0.425 0.000 0.904 247 Q HN 0.757 nan 8.270 nan 0.000 0.420 248 W N -0.776 120.430 121.300 -0.158 0.000 2.584 248 W HA -0.076 4.583 4.660 -0.002 0.000 0.264 248 W C 1.986 178.498 176.519 -0.011 0.000 1.264 248 W CA 0.407 57.659 57.345 -0.156 0.000 1.306 248 W CB -0.258 28.996 29.460 -0.343 0.000 1.110 248 W HN 0.334 nan 8.180 nan 0.000 0.606 249 Y N 1.485 121.837 120.300 0.086 0.000 2.145 249 Y HA -0.227 4.322 4.550 -0.002 0.000 0.286 249 Y C 2.402 178.341 175.900 0.064 0.000 1.145 249 Y CA 1.892 60.047 58.100 0.091 0.000 1.148 249 Y CB -0.339 38.060 38.460 -0.101 0.000 0.981 249 Y HN -0.204 nan 8.280 nan 0.000 0.507 250 R N -0.651 119.906 120.500 0.095 0.000 2.066 250 R HA -0.112 4.227 4.340 -0.002 0.000 0.232 250 R C 2.192 178.433 176.300 -0.098 0.000 1.131 250 R CA 1.939 58.052 56.100 0.021 0.000 0.955 250 R CB -0.770 29.604 30.300 0.124 0.000 0.851 250 R HN 0.301 nan 8.270 nan 0.000 0.432 251 T N 0.166 114.641 114.554 -0.132 0.000 2.684 251 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 251 T C 1.957 176.580 174.700 -0.129 0.000 1.036 251 T CA 1.555 63.574 62.100 -0.135 0.000 1.148 251 T CB -0.657 68.090 68.868 -0.203 0.000 0.863 251 T HN 0.538 nan 8.240 nan 0.000 0.436 252 G N 1.198 109.935 108.800 -0.106 0.000 2.469 252 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.220 252 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.220 252 G C 1.519 175.858 174.900 -0.934 0.000 1.136 252 G CA 0.863 45.737 45.100 -0.376 0.000 0.759 252 G HN 0.405 nan 8.290 nan 0.000 0.562 253 L N 0.680 121.444 121.223 -0.764 0.000 2.095 253 L HA 0.122 4.461 4.340 -0.002 0.000 0.204 253 L C 2.267 178.982 176.870 -0.258 0.000 1.080 253 L CA 2.382 56.796 54.840 -0.709 0.000 0.759 253 L CB -0.567 41.132 42.059 -0.600 0.000 0.914 253 L HN 0.294 nan 8.230 nan 0.000 0.439 254 D N -0.790 119.537 120.400 -0.122 0.000 2.144 254 D HA -0.220 4.419 4.640 -0.002 0.000 0.199 254 D C 2.129 178.400 176.300 -0.049 0.000 0.984 254 D CA 1.109 55.114 54.000 0.008 0.000 0.834 254 D CB 0.021 40.811 40.800 -0.015 0.000 0.955 254 D HN 0.244 nan 8.370 nan 0.000 0.465 255 R N -0.596 119.827 120.500 -0.128 0.000 2.293 255 R HA 0.010 4.349 4.340 -0.002 0.000 0.219 255 R C 1.494 177.721 176.300 -0.122 0.000 1.091 255 R CA 0.466 56.490 56.100 -0.126 0.000 1.004 255 R CB -0.003 30.215 30.300 -0.136 0.000 0.865 255 R HN 0.356 nan 8.270 nan 0.000 0.469 256 L N -0.144 121.023 121.223 -0.093 0.000 2.616 256 L HA 0.123 4.462 4.340 -0.002 0.000 0.229 256 L C 0.557 177.461 176.870 0.057 0.000 1.110 256 L CA -0.100 54.740 54.840 0.000 0.000 0.884 256 L CB 0.166 42.224 42.059 -0.001 0.000 1.115 256 L HN -0.049 nan 8.230 nan 0.000 0.481 257 K N 1.284 121.652 120.400 -0.052 0.000 2.436 257 K HA 0.247 4.566 4.320 -0.002 0.000 0.282 257 K C 0.295 176.491 176.600 -0.674 0.000 1.044 257 K CA 0.265 56.222 56.287 -0.549 0.000 1.028 257 K CB 0.610 32.898 32.500 -0.352 0.000 0.919 257 K HN 0.157 nan 8.250 nan 0.000 0.474 258 G N 0.463 108.569 108.800 -1.157 0.000 3.085 258 G HA2 0.126 4.085 3.960 -0.002 0.000 0.264 258 G HA3 0.126 4.085 3.960 -0.002 0.000 0.264 258 G C -0.119 174.428 174.900 -0.588 0.000 1.206 258 G CA -0.219 44.517 45.100 -0.606 0.000 0.809 258 G HN 0.495 nan 8.290 nan 0.000 0.592 259 S N -0.872 114.712 115.700 -0.194 0.000 2.545 259 S HA 0.124 4.593 4.470 -0.002 0.000 0.232 259 S C 0.753 175.408 174.600 0.092 0.000 1.070 259 S CA 0.930 59.097 58.200 -0.055 0.000 0.923 259 S CB -0.339 62.826 63.200 -0.058 0.000 0.806 259 S HN 0.785 nan 8.310 nan 0.000 0.506 260 N N 0.386 119.149 118.700 0.106 0.000 2.525 260 N HA 0.646 5.385 4.740 -0.002 0.000 0.288 260 N C 0.669 176.254 175.510 0.124 0.000 1.242 260 N CA -0.085 53.011 53.050 0.077 0.000 0.905 260 N CB 0.585 39.063 38.487 -0.015 0.000 1.258 260 N HN 0.021 nan 8.380 nan 0.000 0.551 261 A N -0.269 122.560 122.820 0.014 0.000 1.969 261 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 261 A C 1.934 179.447 177.584 -0.118 0.000 1.169 261 A CA 1.276 53.327 52.037 0.024 0.000 0.635 261 A CB -0.776 18.203 19.000 -0.035 0.000 0.810 261 A HN 0.782 nan 8.150 nan 0.000 0.445 262 K N -0.299 119.803 120.400 -0.497 0.000 2.032 262 K HA -0.226 4.093 4.320 -0.002 0.000 0.209 262 K C 2.153 178.596 176.600 -0.262 0.000 1.048 262 K CA 1.856 57.642 56.287 -0.835 0.000 0.927 262 K CB -0.207 31.663 32.500 -1.049 0.000 0.712 262 K HN 0.618 nan 8.250 nan 0.000 0.441 263 Q N -0.946 118.821 119.800 -0.055 0.000 2.167 263 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 263 Q C 1.693 177.885 176.000 0.320 0.000 0.970 263 Q CA 1.636 57.517 55.803 0.129 0.000 0.855 263 Q CB -0.184 28.641 28.738 0.146 0.000 0.911 263 Q HN 0.459 nan 8.270 nan 0.000 0.438 264 W N 0.249 121.632 121.300 0.138 0.000 2.358 264 W HA -0.207 4.452 4.660 -0.001 0.000 0.303 264 W C 1.809 178.368 176.519 0.068 0.000 1.208 264 W CA 1.280 58.534 57.345 -0.151 0.000 1.274 264 W CB -0.090 29.125 29.460 -0.408 0.000 1.138 264 W HN -0.148 nan 8.180 nan 0.000 0.515 265 V N 0.770 120.855 119.914 0.285 0.000 2.343 265 V HA -0.328 3.791 4.120 -0.002 0.000 0.247 265 V C 2.013 178.111 176.094 0.007 0.000 1.051 265 V CA 2.439 64.853 62.300 0.190 0.000 1.036 265 V CB -0.968 31.035 31.823 0.300 0.000 0.654 265 V HN 0.201 nan 8.190 nan 0.000 0.451 266 E N -1.024 119.194 120.200 0.029 0.000 2.077 266 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 266 E C 2.080 178.707 176.600 0.046 0.000 0.989 266 E CA 1.714 58.137 56.400 0.038 0.000 0.800 266 E CB -0.301 29.423 29.700 0.041 0.000 0.746 266 E HN 0.757 nan 8.360 nan 0.000 0.452 267 Y N 1.764 121.993 120.300 -0.117 0.000 2.114 267 Y HA -0.288 4.261 4.550 -0.001 0.000 0.284 267 Y C 2.201 177.953 175.900 -0.247 0.000 1.143 267 Y CA 2.026 60.040 58.100 -0.144 0.000 1.135 267 Y CB -0.198 38.227 38.460 -0.058 0.000 0.980 267 Y HN -0.019 nan 8.280 nan 0.000 0.499 268 N N 0.150 118.597 118.700 -0.422 0.000 2.166 268 N HA -0.218 4.521 4.740 -0.002 0.000 0.186 268 N C 2.067 177.450 175.510 -0.211 0.000 1.019 268 N CA 1.418 54.160 53.050 -0.512 0.000 0.856 268 N CB -0.306 37.539 38.487 -1.069 0.000 0.993 268 N HN 0.333 nan 8.380 nan 0.000 0.426 269 R N -0.952 119.476 120.500 -0.121 0.000 2.083 269 R HA -0.151 4.188 4.340 -0.002 0.000 0.237 269 R C 2.025 178.320 176.300 -0.009 0.000 1.137 269 R CA 1.558 57.637 56.100 -0.034 0.000 0.951 269 R CB -0.515 29.788 30.300 0.006 0.000 0.851 269 R HN 0.339 nan 8.270 nan 0.000 0.434 270 F N 1.280 121.140 119.950 -0.149 0.000 2.134 270 F HA -0.220 4.306 4.527 -0.001 0.000 0.299 270 F C 2.601 178.298 175.800 -0.171 0.000 1.097 270 F CA 1.873 59.777 58.000 -0.161 0.000 1.264 270 F CB -0.192 38.678 39.000 -0.217 0.000 1.001 270 F HN -0.041 nan 8.300 nan 0.000 0.479 271 R N 0.420 120.920 120.500 -0.000 0.000 2.097 271 R HA -0.253 4.086 4.340 -0.002 0.000 0.236 271 R C 2.613 178.941 176.300 0.047 0.000 1.135 271 R CA 2.161 58.267 56.100 0.010 0.000 0.934 271 R CB -0.554 29.703 30.300 -0.071 0.000 0.846 271 R HN 0.288 nan 8.270 nan 0.000 0.431 272 R N 0.460 120.965 120.500 0.008 0.000 2.070 272 R HA -0.157 4.182 4.340 -0.002 0.000 0.232 272 R C 2.095 178.367 176.300 -0.047 0.000 1.138 272 R CA 2.127 58.234 56.100 0.011 0.000 0.936 272 R CB -0.230 30.071 30.300 0.001 0.000 0.839 272 R HN 0.404 nan 8.270 nan 0.000 0.429 273 E N -0.314 119.828 120.200 -0.098 0.000 2.118 273 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 273 E C 1.952 178.451 176.600 -0.169 0.000 0.992 273 E CA 1.306 57.627 56.400 -0.131 0.000 0.804 273 E CB 0.008 29.625 29.700 -0.138 0.000 0.741 273 E HN 0.374 nan 8.360 nan 0.000 0.458 274 M N -0.011 119.430 119.600 -0.265 0.000 2.447 274 M HA -0.010 4.469 4.480 -0.002 0.000 0.264 274 M C 2.079 178.330 176.300 -0.082 0.000 1.095 274 M CA 0.957 56.112 55.300 -0.243 0.000 1.125 274 M CB -0.671 31.572 32.600 -0.595 0.000 1.389 274 M HN 0.006 nan 8.290 nan 0.000 0.459 275 T N 1.539 116.067 114.554 -0.043 0.000 2.777 275 T HA -0.041 4.308 4.350 -0.002 0.000 0.266 275 T C 2.042 176.681 174.700 -0.101 0.000 1.040 275 T CA 1.075 63.102 62.100 -0.122 0.000 1.141 275 T CB -0.204 68.644 68.868 -0.032 0.000 0.868 275 T HN 0.313 nan 8.240 nan 0.000 0.444 276 L N 0.503 121.691 121.223 -0.060 0.000 2.156 276 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 276 L C 2.561 179.395 176.870 -0.060 0.000 1.095 276 L CA 0.958 55.780 54.840 -0.031 0.000 0.770 276 L CB -0.268 41.781 42.059 -0.018 0.000 0.914 276 L HN 0.227 nan 8.230 nan 0.000 0.439 277 S N -1.780 113.868 115.700 -0.088 0.000 2.497 277 S HA 0.069 4.538 4.470 -0.002 0.000 0.221 277 S C 1.613 176.136 174.600 -0.128 0.000 1.037 277 S CA 0.089 58.232 58.200 -0.094 0.000 0.920 277 S CB 0.823 63.977 63.200 -0.076 0.000 0.800 277 S HN 0.081 nan 8.310 nan 0.000 0.505 278 V N 1.210 121.047 119.914 -0.128 0.000 2.840 278 V HA 0.220 4.339 4.120 -0.002 0.000 0.234 278 V C 1.816 177.790 176.094 -0.200 0.000 1.159 278 V CA 0.439 62.668 62.300 -0.119 0.000 1.194 278 V CB -0.526 31.270 31.823 -0.045 0.000 0.971 278 V HN 0.284 nan 8.190 nan 0.000 0.494 279 L N 0.286 121.349 121.223 -0.267 0.000 2.093 279 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 279 L C 2.216 178.906 176.870 -0.301 0.000 1.085 279 L CA 1.427 56.063 54.840 -0.341 0.000 0.755 279 L CB -0.697 41.083 42.059 -0.465 0.000 0.904 279 L HN 0.344 nan 8.230 nan 0.000 0.435 280 D N 0.313 120.567 120.400 -0.244 0.000 2.097 280 D HA -0.182 4.457 4.640 -0.002 0.000 0.195 280 D C 2.033 178.169 176.300 -0.275 0.000 0.989 280 D CA 1.189 55.048 54.000 -0.236 0.000 0.827 280 D CB -0.050 40.641 40.800 -0.182 0.000 0.966 280 D HN 0.189 nan 8.370 nan 0.000 0.456 281 I N 0.600 121.010 120.570 -0.267 0.000 2.252 281 I HA -0.164 4.005 4.170 -0.002 0.000 0.245 281 I C 2.036 177.743 176.117 -0.682 0.000 1.102 281 I CA 0.961 62.086 61.300 -0.290 0.000 1.385 281 I CB -0.306 37.617 38.000 -0.128 0.000 1.064 281 I HN -0.054 nan 8.210 nan 0.000 0.414 282 M N -0.029 119.030 119.600 -0.902 0.000 2.144 282 M HA -0.242 4.237 4.480 -0.002 0.000 0.260 282 M C 2.018 177.766 176.300 -0.920 0.000 1.067 282 M CA 2.263 56.676 55.300 -1.479 0.000 1.095 282 M CB -1.076 31.110 32.600 -0.690 0.000 1.365 282 M HN 0.282 nan 8.290 nan 0.000 0.406 283 T N 1.601 115.844 114.554 -0.519 0.000 2.849 283 T HA -0.095 4.254 4.350 -0.002 0.000 0.270 283 T C 1.763 176.273 174.700 -0.316 0.000 1.066 283 T CA 1.110 63.017 62.100 -0.323 0.000 1.130 283 T CB -0.261 68.457 68.868 -0.251 0.000 0.864 283 T HN 0.467 nan 8.240 nan 0.000 0.481 284 L N -0.356 120.624 121.223 -0.405 0.000 2.492 284 L HA 0.178 4.517 4.340 -0.002 0.000 0.223 284 L C 1.985 178.541 176.870 -0.523 0.000 1.132 284 L CA 0.524 55.153 54.840 -0.352 0.000 0.850 284 L CB -0.641 41.288 42.059 -0.215 0.000 0.966 284 L HN 0.319 nan 8.230 nan 0.000 0.454 285 F N 1.207 120.797 119.950 -0.600 0.000 2.126 285 F HA -0.158 4.368 4.527 -0.002 0.000 0.299 285 F C -0.031 175.462 175.800 -0.512 0.000 1.096 285 F CA 0.560 58.099 58.000 -0.768 0.000 1.255 285 F CB -1.633 37.153 39.000 -0.358 0.000 0.997 285 F HN 0.190 nan 8.300 nan 0.000 0.479 286 P HA -0.166 nan 4.420 nan 0.000 0.222 286 P C 1.162 178.516 177.300 0.091 0.000 1.147 286 P CA 1.328 64.525 63.100 0.162 0.000 0.790 286 P CB -0.125 31.762 31.700 0.312 0.000 0.780 287 M N -2.752 116.704 119.600 -0.239 0.000 2.659 287 M HA 0.015 4.494 4.480 -0.002 0.000 0.243 287 M C 1.167 177.533 176.300 0.110 0.000 1.111 287 M CA 0.932 55.997 55.300 -0.391 0.000 1.070 287 M CB -0.974 31.294 32.600 -0.554 0.000 1.525 287 M HN 0.038 nan 8.290 nan 0.000 0.517 288 Y N -1.362 118.975 120.300 0.062 0.000 2.529 288 Y HA 0.031 4.580 4.550 -0.001 0.000 0.290 288 Y C 0.779 176.746 175.900 0.112 0.000 1.177 288 Y CA -0.695 57.446 58.100 0.069 0.000 1.305 288 Y CB 0.024 38.507 38.460 0.038 0.000 1.047 288 Y HN 0.101 nan 8.280 nan 0.000 0.522 289 D N 0.916 121.518 120.400 0.336 0.000 2.393 289 D HA 0.036 4.675 4.640 -0.002 0.000 0.232 289 D C 0.893 177.409 176.300 0.361 0.000 1.192 289 D CA 0.001 54.209 54.000 0.346 0.000 0.882 289 D CB 0.714 41.723 40.800 0.347 0.000 1.038 289 D HN 0.067 nan 8.370 nan 0.000 0.499 290 M N 2.869 122.633 119.600 0.273 0.000 2.619 290 M HA 0.040 4.519 4.480 -0.002 0.000 0.251 290 M C 1.620 177.980 176.300 0.101 0.000 1.106 290 M CA 0.464 55.864 55.300 0.167 0.000 1.086 290 M CB -0.341 32.297 32.600 0.064 0.000 1.465 290 M HN 0.429 nan 8.290 nan 0.000 0.506 291 R N -0.335 120.233 120.500 0.113 0.000 2.073 291 R HA -0.044 4.296 4.340 -0.002 0.000 0.229 291 R C 2.031 178.326 176.300 -0.009 0.000 1.120 291 R CA 1.632 57.728 56.100 -0.007 0.000 0.967 291 R CB -0.362 29.855 30.300 -0.139 0.000 0.862 291 R HN 0.312 nan 8.270 nan 0.000 0.436 292 T N -0.585 113.988 114.554 0.033 0.000 2.896 292 T HA -0.051 4.298 4.350 -0.002 0.000 0.263 292 T C 0.129 174.568 174.700 -0.435 0.000 1.050 292 T CA 1.053 63.033 62.100 -0.200 0.000 1.140 292 T CB 0.000 68.775 68.868 -0.155 0.000 0.877 292 T HN 0.161 nan 8.240 nan 0.000 0.457 293 Y N 1.604 121.937 120.300 0.055 0.000 2.915 293 Y HA 0.305 4.854 4.550 -0.002 0.000 0.350 293 Y C -1.882 174.038 175.900 0.033 0.000 1.061 293 Y CA -2.650 55.477 58.100 0.044 0.000 1.179 293 Y CB 1.180 39.689 38.460 0.081 0.000 1.180 293 Y HN 0.094 nan 8.280 nan 0.000 0.605 294 P HA -0.057 nan 4.420 nan 0.000 0.236 294 P C 0.099 177.428 177.300 0.050 0.000 1.177 294 P CA 0.994 64.121 63.100 0.045 0.000 0.773 294 P CB 0.430 32.129 31.700 -0.002 0.000 0.878 295 M N -2.943 116.702 119.600 0.074 0.000 2.744 295 M HA 0.505 4.984 4.480 -0.002 0.000 0.283 295 M C -0.311 176.039 176.300 0.083 0.000 1.275 295 M CA -1.274 54.063 55.300 0.061 0.000 0.796 295 M CB 1.716 34.342 32.600 0.043 0.000 1.739 295 M HN -0.387 nan 8.290 nan 0.000 0.454 296 E N 1.247 121.479 120.200 0.053 0.000 2.465 296 E HA 0.147 4.496 4.350 -0.002 0.000 0.260 296 E C -1.202 175.431 176.600 0.055 0.000 0.980 296 E CA 0.524 56.947 56.400 0.038 0.000 0.927 296 E CB 0.656 30.356 29.700 0.000 0.000 0.934 296 E HN 0.617 nan 8.360 nan 0.000 0.459 297 T N 4.965 119.547 114.554 0.047 0.000 2.876 297 T HA 0.325 4.674 4.350 -0.002 0.000 0.289 297 T C -0.763 173.937 174.700 -0.000 0.000 1.014 297 T CA -1.041 61.098 62.100 0.064 0.000 0.986 297 T CB 1.374 70.296 68.868 0.089 0.000 1.021 297 T HN 0.229 nan 8.240 nan 0.000 0.458 298 K N 2.289 122.700 120.400 0.020 0.000 2.299 298 K HA 0.635 4.954 4.320 -0.002 0.000 0.268 298 K C -0.190 176.437 176.600 0.045 0.000 1.075 298 K CA -0.423 55.870 56.287 0.010 0.000 0.936 298 K CB 1.091 33.609 32.500 0.029 0.000 1.228 298 K HN 0.777 nan 8.250 nan 0.000 0.454 299 A N 3.435 126.255 122.820 -0.001 0.000 2.316 299 A HA 0.384 4.703 4.320 -0.002 0.000 0.284 299 A C -0.357 177.218 177.584 -0.015 0.000 1.115 299 A CA -0.402 51.623 52.037 -0.019 0.000 0.812 299 A CB 0.505 19.460 19.000 -0.075 0.000 1.064 299 A HN 0.643 nan 8.150 nan 0.000 0.489 300 Q N 1.422 121.204 119.800 -0.031 0.000 2.310 300 Q HA 0.451 4.790 4.340 -0.002 0.000 0.270 300 Q C -1.420 174.525 176.000 -0.091 0.000 1.025 300 Q CA -0.395 55.379 55.803 -0.048 0.000 0.772 300 Q CB 2.087 30.781 28.738 -0.073 0.000 1.253 300 Q HN 0.679 nan 8.270 nan 0.000 0.450 301 L N 2.507 123.669 121.223 -0.102 0.000 2.325 301 L HA 0.191 4.530 4.340 -0.002 0.000 0.284 301 L C 1.316 178.172 176.870 -0.023 0.000 1.089 301 L CA -0.105 54.663 54.840 -0.120 0.000 0.836 301 L CB 0.246 42.138 42.059 -0.279 0.000 1.184 301 L HN 0.807 nan 8.230 nan 0.000 0.444 302 T N -1.281 113.253 114.554 -0.034 0.000 3.044 302 T HA 0.009 4.358 4.350 -0.002 0.000 0.250 302 T C 1.031 175.870 174.700 0.232 0.000 1.081 302 T CA -0.550 61.580 62.100 0.050 0.000 1.040 302 T CB 0.013 68.798 68.868 -0.137 0.000 0.962 302 T HN 0.529 nan 8.240 nan 0.000 0.506 303 R N 2.325 122.902 120.500 0.128 0.000 2.697 303 R HA 0.127 4.466 4.340 -0.002 0.000 0.265 303 R C -0.789 175.630 176.300 0.198 0.000 1.009 303 R CA 0.378 56.560 56.100 0.138 0.000 1.099 303 R CB -0.048 30.308 30.300 0.094 0.000 0.965 303 R HN 0.445 nan 8.270 nan 0.000 0.428 304 E N 1.307 121.613 120.200 0.177 0.000 2.301 304 E HA 0.301 4.650 4.350 -0.002 0.000 0.275 304 E C -0.291 176.412 176.600 0.171 0.000 1.030 304 E CA -0.862 55.621 56.400 0.137 0.000 0.852 304 E CB 1.704 31.430 29.700 0.043 0.000 1.060 304 E HN 0.574 nan 8.360 nan 0.000 0.401 305 V N 0.260 120.265 119.914 0.152 0.000 2.715 305 V HA 0.503 4.622 4.120 -0.002 0.000 0.310 305 V C -1.249 174.917 176.094 0.119 0.000 1.054 305 V CA -0.908 61.506 62.300 0.190 0.000 0.928 305 V CB 0.921 32.820 31.823 0.128 0.000 1.007 305 V HN 0.507 nan 8.190 nan 0.000 0.437 306 Y N 1.798 122.232 120.300 0.223 0.000 2.328 306 Y HA 0.624 5.173 4.550 -0.002 0.000 0.337 306 Y C 1.186 177.187 175.900 0.168 0.000 0.966 306 Y CA -0.384 57.870 58.100 0.257 0.000 1.136 306 Y CB 1.857 40.458 38.460 0.235 0.000 1.170 306 Y HN 0.979 nan 8.280 nan 0.000 0.470 307 T N -1.023 113.728 114.554 0.329 0.000 2.766 307 T HA 0.136 4.485 4.350 -0.002 0.000 0.295 307 T C -0.135 174.625 174.700 0.100 0.000 1.024 307 T CA -1.026 61.160 62.100 0.144 0.000 1.018 307 T CB 0.582 69.528 68.868 0.130 0.000 1.002 307 T HN 0.355 nan 8.240 nan 0.000 0.532 308 D N 2.436 122.852 120.400 0.028 0.000 2.472 308 D HA 0.217 4.856 4.640 -0.002 0.000 0.237 308 D C -2.144 174.102 176.300 -0.090 0.000 1.141 308 D CA -1.127 52.890 54.000 0.028 0.000 0.875 308 D CB -0.046 40.784 40.800 0.049 0.000 1.192 308 D HN 0.364 nan 8.370 nan 0.000 0.450 309 P HA 0.007 nan 4.420 nan 0.000 0.264 309 P C -0.102 176.920 177.300 -0.464 0.000 1.183 309 P CA 0.207 63.008 63.100 -0.498 0.000 0.763 309 P CB 0.291 31.598 31.700 -0.655 0.000 0.807 310 I N 2.624 122.843 120.570 -0.584 0.000 2.270 310 I HA 0.354 4.523 4.170 -0.002 0.000 0.300 310 I C 1.105 176.952 176.117 -0.449 0.000 1.186 310 I CA 0.476 61.493 61.300 -0.472 0.000 1.431 310 I CB -0.514 37.154 38.000 -0.553 0.000 1.485 310 I HN 0.325 nan 8.210 nan 0.000 0.650 311 G N 3.577 112.150 108.800 -0.379 0.000 2.733 311 G HA2 0.684 4.643 3.960 -0.002 0.000 0.297 311 G HA3 0.684 4.643 3.960 -0.002 0.000 0.297 311 G C -1.006 173.984 174.900 0.150 0.000 1.422 311 G CA -0.715 44.220 45.100 -0.276 0.000 0.942 311 G HN 0.542 nan 8.290 nan 0.000 0.510 312 A N 0.667 123.628 122.820 0.235 0.000 2.477 312 A HA 0.691 5.010 4.320 -0.002 0.000 0.246 312 A C -0.104 177.587 177.584 0.178 0.000 1.078 312 A CA 0.159 52.329 52.037 0.221 0.000 0.770 312 A CB 0.046 19.183 19.000 0.230 0.000 1.011 312 A HN 0.654 nan 8.150 nan 0.000 0.494 313 I N 1.070 121.690 120.570 0.084 0.000 2.582 313 I HA 0.704 4.873 4.170 -0.002 0.000 0.292 313 I C 0.411 176.528 176.117 -0.000 0.000 1.066 313 I CA -0.054 61.205 61.300 -0.067 0.000 1.053 313 I CB 2.648 40.653 38.000 0.008 0.000 1.241 313 I HN 0.968 nan 8.210 nan 0.000 0.421 314 G N 2.666 111.446 108.800 -0.033 0.000 2.340 314 G HA2 0.391 4.350 3.960 -0.002 0.000 0.300 314 G HA3 0.391 4.350 3.960 -0.002 0.000 0.300 314 G C 0.031 174.943 174.900 0.020 0.000 1.488 314 G CA -0.116 44.998 45.100 0.023 0.000 0.878 314 G HN 0.734 nan 8.290 nan 0.000 0.618 315 A N -0.535 122.304 122.820 0.031 0.000 2.024 315 A HA -0.040 4.279 4.320 -0.002 0.000 0.220 315 A C 2.078 179.684 177.584 0.037 0.000 1.164 315 A CA 2.461 54.515 52.037 0.027 0.000 0.643 315 A CB -0.308 18.704 19.000 0.020 0.000 0.806 315 A HN 0.627 nan 8.150 nan 0.000 0.451 316 Q N -1.100 118.737 119.800 0.062 0.000 2.488 316 Q HA 0.349 4.688 4.340 -0.002 0.000 0.211 316 Q C 0.725 176.841 176.000 0.193 0.000 0.967 316 Q CA 0.850 56.711 55.803 0.097 0.000 0.926 316 Q CB -0.016 28.795 28.738 0.121 0.000 0.992 316 Q HN 0.865 nan 8.270 nan 0.000 0.506 317 G N -1.047 107.835 108.800 0.136 0.000 2.634 317 G HA2 0.167 4.126 3.960 -0.002 0.000 0.568 317 G HA3 0.167 4.126 3.960 -0.002 0.000 0.568 317 G C -0.909 174.033 174.900 0.070 0.000 1.495 317 G CA -0.747 44.442 45.100 0.149 0.000 0.903 317 G HN -0.030 nan 8.290 nan 0.000 0.646 318 S N 1.926 117.494 115.700 -0.220 0.000 2.566 318 S HA 0.646 5.115 4.470 -0.002 0.000 0.298 318 S C 1.214 175.239 174.600 -0.959 0.000 1.083 318 S CA -0.376 57.441 58.200 -0.639 0.000 0.978 318 S CB 1.340 63.736 63.200 -1.341 0.000 1.073 318 S HN 1.142 nan 8.310 nan 0.000 0.491 319 W N 1.941 122.607 121.300 -1.058 0.000 2.350 319 W HA -0.218 4.441 4.660 -0.002 0.000 0.289 319 W C 0.913 177.079 176.519 -0.589 0.000 1.215 319 W CA 1.255 57.875 57.345 -1.208 0.000 1.236 319 W CB -1.046 28.017 29.460 -0.662 0.000 1.130 319 W HN 0.907 nan 8.180 nan 0.000 0.541 320 Y N 0.935 120.517 120.300 -1.198 0.000 2.529 320 Y HA 0.212 4.761 4.550 -0.002 0.000 0.290 320 Y C 1.438 177.046 175.900 -0.487 0.000 1.177 320 Y CA -0.439 57.030 58.100 -1.051 0.000 1.305 320 Y CB -1.469 36.131 38.460 -1.433 0.000 1.047 320 Y HN -0.189 nan 8.280 nan 0.000 0.522 321 D N 0.519 120.779 120.400 -0.233 0.000 2.144 321 D HA -0.108 4.531 4.640 -0.002 0.000 0.199 321 D C 0.372 176.649 176.300 -0.038 0.000 0.984 321 D CA 1.638 55.599 54.000 -0.066 0.000 0.834 321 D CB 0.067 40.817 40.800 -0.083 0.000 0.955 321 D HN 0.290 nan 8.370 nan 0.000 0.465 322 S N -0.510 115.157 115.700 -0.055 0.000 2.389 322 S HA 0.635 5.104 4.470 -0.002 0.000 0.201 322 S C -1.018 173.584 174.600 0.003 0.000 1.422 322 S CA -0.449 57.744 58.200 -0.012 0.000 1.216 322 S CB 0.061 63.265 63.200 0.007 0.000 1.130 322 S HN 0.226 nan 8.310 nan 0.000 0.465 323 A N 4.397 127.221 122.820 0.006 0.000 2.602 323 A HA 0.915 5.234 4.320 -0.002 0.000 0.290 323 A C -3.007 174.583 177.584 0.009 0.000 1.114 323 A CA -1.333 50.729 52.037 0.040 0.000 0.683 323 A CB 0.084 19.153 19.000 0.115 0.000 1.281 323 A HN 0.570 nan 8.150 nan 0.000 0.416 324 P HA 0.253 nan 4.420 nan 0.000 0.270 324 P C 0.289 177.560 177.300 -0.047 0.000 1.227 324 P CA 0.077 63.139 63.100 -0.064 0.000 0.788 324 P CB 0.364 31.971 31.700 -0.155 0.000 0.926 325 S N 0.525 116.202 115.700 -0.038 0.000 2.600 325 S HA 0.119 4.589 4.470 -0.002 0.000 0.265 325 S C 0.993 175.614 174.600 0.034 0.000 1.325 325 S CA -0.520 57.691 58.200 0.019 0.000 1.002 325 S CB -0.058 63.158 63.200 0.027 0.000 0.921 325 S HN 0.434 nan 8.310 nan 0.000 0.554 326 F N 2.114 122.045 119.950 -0.032 0.000 2.043 326 F HA -0.272 4.254 4.527 -0.002 0.000 0.297 326 F C 2.386 178.166 175.800 -0.034 0.000 1.118 326 F CA 2.525 60.541 58.000 0.026 0.000 1.202 326 F CB -0.695 38.324 39.000 0.032 0.000 0.965 326 F HN 0.765 nan 8.300 nan 0.000 0.482 327 N N -0.647 118.251 118.700 0.330 0.000 2.104 327 N HA -0.189 4.550 4.740 -0.002 0.000 0.190 327 N C 1.629 177.140 175.510 0.001 0.000 1.024 327 N CA 2.311 55.482 53.050 0.201 0.000 0.853 327 N CB -0.494 38.067 38.487 0.125 0.000 1.008 327 N HN 0.322 nan 8.380 nan 0.000 0.424 328 T N 0.630 115.138 114.554 -0.076 0.000 2.821 328 T HA -0.004 4.345 4.350 -0.002 0.000 0.267 328 T C 1.817 176.317 174.700 -0.334 0.000 1.046 328 T CA 0.723 62.728 62.100 -0.159 0.000 1.139 328 T CB -0.155 68.627 68.868 -0.144 0.000 0.871 328 T HN 0.176 nan 8.240 nan 0.000 0.454 329 L N 0.777 121.685 121.223 -0.526 0.000 2.046 329 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 329 L C 2.784 179.126 176.870 -0.880 0.000 1.077 329 L CA 1.365 55.609 54.840 -0.993 0.000 0.747 329 L CB -0.577 40.667 42.059 -1.359 0.000 0.896 329 L HN 0.235 nan 8.230 nan 0.000 0.432 330 E N 0.354 120.213 120.200 -0.569 0.000 2.204 330 E HA -0.156 4.193 4.350 -0.002 0.000 0.195 330 E C 2.044 178.642 176.600 -0.003 0.000 0.990 330 E CA 1.344 57.718 56.400 -0.042 0.000 0.821 330 E CB 0.041 29.839 29.700 0.163 0.000 0.750 330 E HN 0.258 nan 8.360 nan 0.000 0.477 331 S N -1.366 114.290 115.700 -0.074 0.000 2.528 331 S HA 0.058 4.527 4.470 -0.002 0.000 0.219 331 S C 1.404 175.988 174.600 -0.026 0.000 0.985 331 S CA 0.885 59.072 58.200 -0.021 0.000 0.914 331 S CB 0.335 63.518 63.200 -0.027 0.000 0.776 331 S HN 0.285 nan 8.310 nan 0.000 0.526 332 T N 0.289 114.774 114.554 -0.115 0.000 3.085 332 T HA 0.315 4.664 4.350 -0.002 0.000 0.241 332 T C 1.225 175.952 174.700 0.046 0.000 0.988 332 T CA -0.054 62.004 62.100 -0.071 0.000 1.117 332 T CB -0.263 68.451 68.868 -0.256 0.000 0.978 332 T HN 0.323 nan 8.240 nan 0.000 0.454 333 F N 1.117 120.963 119.950 -0.173 0.000 2.367 333 F HA 0.195 4.721 4.527 -0.001 0.000 0.298 333 F C 0.371 176.141 175.800 -0.049 0.000 1.094 333 F CA 0.178 58.080 58.000 -0.164 0.000 1.409 333 F CB 0.348 39.071 39.000 -0.463 0.000 1.064 333 F HN 0.043 nan 8.300 nan 0.000 0.528 334 I N 1.442 122.073 120.570 0.102 0.000 2.339 334 I HA 0.202 4.371 4.170 -0.002 0.000 0.290 334 I C 0.194 176.413 176.117 0.170 0.000 0.994 334 I CA -0.602 60.694 61.300 -0.007 0.000 1.191 334 I CB 0.943 38.919 38.000 -0.040 0.000 1.343 334 I HN -0.030 nan 8.210 nan 0.000 0.458 335 R N 3.328 123.995 120.500 0.278 0.000 2.643 335 R HA 0.284 4.623 4.340 -0.002 0.000 0.270 335 R C 0.736 177.147 176.300 0.186 0.000 1.061 335 R CA -0.227 55.995 56.100 0.203 0.000 1.107 335 R CB 0.509 30.849 30.300 0.067 0.000 0.999 335 R HN 0.821 nan 8.270 nan 0.000 0.460 336 G N 2.023 110.905 108.800 0.137 0.000 2.664 336 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.242 336 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.242 336 G C -0.141 174.853 174.900 0.157 0.000 1.225 336 G CA -0.568 44.601 45.100 0.116 0.000 0.849 336 G HN 0.343 nan 8.290 nan 0.000 0.581 337 K N 0.723 121.173 120.400 0.083 0.000 2.527 337 K HA 0.088 4.407 4.320 -0.002 0.000 0.278 337 K C 0.164 176.795 176.600 0.051 0.000 0.981 337 K CA 0.632 56.927 56.287 0.013 0.000 1.009 337 K CB 0.424 32.897 32.500 -0.044 0.000 0.895 337 K HN 0.951 nan 8.250 nan 0.000 0.493 338 H N -1.785 117.273 119.070 -0.021 0.000 2.990 338 H HA 0.463 5.018 4.556 -0.002 0.000 0.336 338 H C -0.795 174.528 175.328 -0.008 0.000 1.306 338 H CA -1.014 55.015 56.048 -0.031 0.000 1.118 338 H CB 0.314 30.029 29.762 -0.077 0.000 1.856 338 H HN 0.281 nan 8.280 nan 0.000 0.538 339 L N 1.272 122.565 121.223 0.116 0.000 2.397 339 L HA 0.161 4.500 4.340 -0.002 0.000 0.271 339 L C 0.150 177.147 176.870 0.212 0.000 1.148 339 L CA -0.645 54.261 54.840 0.111 0.000 0.825 339 L CB 0.174 42.303 42.059 0.117 0.000 1.117 339 L HN 0.527 nan 8.230 nan 0.000 0.456 340 F N 3.529 123.485 119.950 0.010 0.000 2.579 340 F HA -0.087 4.439 4.527 -0.002 0.000 0.397 340 F C 0.351 176.127 175.800 -0.040 0.000 1.027 340 F CA 0.128 58.120 58.000 -0.014 0.000 1.217 340 F CB 0.006 38.973 39.000 -0.055 0.000 0.986 340 F HN 0.602 nan 8.300 nan 0.000 0.551 341 D N 4.209 124.183 120.400 -0.708 0.000 2.579 341 D HA 0.471 5.110 4.640 -0.002 0.000 0.257 341 D C -1.561 174.264 176.300 -0.791 0.000 1.176 341 D CA -0.669 53.065 54.000 -0.445 0.000 0.914 341 D CB 0.680 41.396 40.800 -0.139 0.000 1.431 341 D HN 0.183 nan 8.370 nan 0.000 0.454 342 F N -0.148 119.736 119.950 -0.110 0.000 2.532 342 F HA 0.431 4.957 4.527 -0.002 0.000 0.321 342 F C 0.621 176.396 175.800 -0.041 0.000 1.089 342 F CA -1.325 56.624 58.000 -0.085 0.000 0.926 342 F CB 1.765 40.752 39.000 -0.020 0.000 1.168 342 F HN 0.297 nan 8.300 nan 0.000 0.459 343 I N 2.158 122.786 120.570 0.097 0.000 2.710 343 I HA 0.017 4.187 4.170 -0.002 0.000 0.286 343 I C 0.952 177.140 176.117 0.118 0.000 1.181 343 I CA 0.643 61.966 61.300 0.038 0.000 1.430 343 I CB 0.959 38.873 38.000 -0.144 0.000 1.367 343 I HN 0.947 nan 8.210 nan 0.000 0.577 344 T N 4.222 118.840 114.554 0.107 0.000 2.989 344 T HA 0.302 4.651 4.350 -0.002 0.000 0.250 344 T C 0.609 175.345 174.700 0.060 0.000 0.981 344 T CA -0.375 61.792 62.100 0.111 0.000 0.980 344 T CB 0.256 69.173 68.868 0.082 0.000 1.133 344 T HN 0.637 nan 8.240 nan 0.000 0.489 345 R N -0.152 120.357 120.500 0.015 0.000 2.579 345 R HA 0.604 4.943 4.340 -0.002 0.000 0.260 345 R C -2.429 173.790 176.300 -0.136 0.000 1.103 345 R CA -0.694 55.334 56.100 -0.119 0.000 0.942 345 R CB 1.840 32.073 30.300 -0.112 0.000 1.251 345 R HN 0.234 nan 8.270 nan 0.000 0.450 346 L N 2.468 123.515 121.223 -0.292 0.000 2.376 346 L HA 0.484 4.823 4.340 -0.002 0.000 0.275 346 L C -0.986 175.671 176.870 -0.355 0.000 0.987 346 L CA -0.501 54.169 54.840 -0.283 0.000 0.828 346 L CB 2.292 44.161 42.059 -0.316 0.000 1.249 346 L HN 0.610 nan 8.230 nan 0.000 0.409 347 S N 5.116 120.666 115.700 -0.251 0.000 2.438 347 S HA 0.597 5.066 4.470 -0.002 0.000 0.316 347 S C -0.347 174.003 174.600 -0.417 0.000 1.084 347 S CA -0.429 57.570 58.200 -0.336 0.000 1.107 347 S CB 0.680 63.758 63.200 -0.203 0.000 0.981 347 S HN 0.378 nan 8.310 nan 0.000 0.466 348 I N 4.453 124.630 120.570 -0.655 0.000 2.339 348 I HA 0.347 4.517 4.170 -0.002 0.000 0.290 348 I C -1.104 174.607 176.117 -0.676 0.000 0.994 348 I CA -0.713 60.085 61.300 -0.837 0.000 1.191 348 I CB 0.915 38.124 38.000 -1.318 0.000 1.343 348 I HN 0.522 nan 8.210 nan 0.000 0.458 349 Y N 3.920 124.005 120.300 -0.359 0.000 2.320 349 Y HA 0.386 4.935 4.550 -0.002 0.000 0.334 349 Y C 0.661 176.520 175.900 -0.069 0.000 1.055 349 Y CA -0.453 57.553 58.100 -0.158 0.000 1.143 349 Y CB 1.566 39.959 38.460 -0.110 0.000 1.193 349 Y HN 0.399 nan 8.280 nan 0.000 0.477 350 T N 2.547 117.185 114.554 0.139 0.000 2.823 350 T HA 0.682 5.031 4.350 -0.002 0.000 0.279 350 T C 0.209 175.006 174.700 0.162 0.000 0.998 350 T CA -0.729 61.484 62.100 0.189 0.000 0.994 350 T CB 1.310 70.288 68.868 0.184 0.000 0.960 350 T HN 0.896 nan 8.240 nan 0.000 0.448 351 G N 1.308 110.214 108.800 0.176 0.000 2.685 351 G HA2 0.728 4.687 3.960 -0.002 0.000 0.298 351 G HA3 0.728 4.687 3.960 -0.002 0.000 0.298 351 G C -1.343 173.623 174.900 0.110 0.000 1.277 351 G CA -0.783 44.394 45.100 0.128 0.000 0.986 351 G HN 0.635 nan 8.290 nan 0.000 0.487 352 R N 0.171 120.709 120.500 0.063 0.000 2.502 352 R HA 0.508 4.847 4.340 -0.002 0.000 0.300 352 R C -1.025 175.267 176.300 -0.013 0.000 0.984 352 R CA -0.372 55.754 56.100 0.043 0.000 0.882 352 R CB 1.522 31.828 30.300 0.010 0.000 1.180 352 R HN 0.472 nan 8.270 nan 0.000 0.444 353 S N 1.636 117.311 115.700 -0.042 0.000 2.480 353 S HA 0.420 4.889 4.470 -0.002 0.000 0.286 353 S C -0.683 173.868 174.600 -0.082 0.000 1.180 353 S CA -0.536 57.540 58.200 -0.207 0.000 1.075 353 S CB 1.791 64.735 63.200 -0.426 0.000 0.996 353 S HN 0.550 nan 8.310 nan 0.000 0.487 354 S N 2.116 117.770 115.700 -0.077 0.000 2.532 354 S HA 0.719 5.188 4.470 -0.002 0.000 0.301 354 S C -1.215 173.466 174.600 0.135 0.000 1.083 354 S CA -0.611 57.624 58.200 0.058 0.000 1.025 354 S CB 1.004 64.219 63.200 0.026 0.000 1.056 354 S HN 0.621 nan 8.310 nan 0.000 0.494 355 F N 3.218 123.171 119.950 0.004 0.000 2.745 355 F HA 0.517 5.043 4.527 -0.002 0.000 0.343 355 F C 0.105 175.902 175.800 -0.005 0.000 1.196 355 F CA 0.397 58.387 58.000 -0.016 0.000 1.021 355 F CB 0.582 39.568 39.000 -0.025 0.000 1.297 355 F HN 0.929 nan 8.300 nan 0.000 0.486 356 S N 3.791 119.221 115.700 -0.451 0.000 3.697 356 S HA -0.129 4.340 4.470 -0.002 0.000 0.638 356 S C 0.418 174.985 174.600 -0.055 0.000 2.176 356 S CA 0.306 58.340 58.200 -0.277 0.000 2.349 356 S CB -1.349 61.653 63.200 -0.330 0.000 0.329 356 S HN 2.071 nan 8.310 nan 0.000 1.794 357 A N 0.540 123.352 122.820 -0.013 0.000 2.197 357 A HA 0.525 4.845 4.320 -0.002 0.000 0.210 357 A C 1.926 179.600 177.584 0.150 0.000 1.180 357 A CA 1.103 53.168 52.037 0.046 0.000 0.846 357 A CB -0.366 18.639 19.000 0.009 0.000 0.884 357 A HN 1.868 nan 8.150 nan 0.000 0.487 358 S N -0.417 115.357 115.700 0.123 0.000 2.539 358 S HA 0.214 4.683 4.470 -0.002 0.000 0.221 358 S C -0.211 174.433 174.600 0.074 0.000 0.987 358 S CA -0.462 57.818 58.200 0.134 0.000 0.929 358 S CB -0.175 63.063 63.200 0.062 0.000 0.832 358 S HN 0.377 nan 8.310 nan 0.000 0.492 359 N N 1.755 120.536 118.700 0.135 0.000 2.504 359 N HA 0.592 5.331 4.740 -0.002 0.000 0.280 359 N C -1.328 174.276 175.510 0.157 0.000 1.052 359 N CA -0.641 52.443 53.050 0.057 0.000 0.887 359 N CB 1.403 39.989 38.487 0.165 0.000 1.323 359 N HN 0.503 nan 8.380 nan 0.000 0.509 360 Y N -0.203 120.122 120.300 0.041 0.000 2.558 360 Y HA 0.682 5.231 4.550 -0.002 0.000 0.333 360 Y C -1.984 173.919 175.900 0.006 0.000 1.125 360 Y CA -1.447 56.662 58.100 0.015 0.000 1.039 360 Y CB 1.065 39.526 38.460 0.001 0.000 1.331 360 Y HN 0.256 nan 8.280 nan 0.000 0.456 361 L N 3.605 124.929 121.223 0.169 0.000 2.342 361 L HA 0.570 4.910 4.340 -0.002 0.000 0.276 361 L C -1.344 175.623 176.870 0.162 0.000 0.997 361 L CA -1.085 53.815 54.840 0.100 0.000 0.838 361 L CB 1.437 43.520 42.059 0.041 0.000 1.224 361 L HN 0.697 nan 8.230 nan 0.000 0.416 362 K N 6.142 126.654 120.400 0.187 0.000 2.234 362 K HA 0.484 4.803 4.320 -0.002 0.000 0.277 362 K C -0.746 175.962 176.600 0.181 0.000 1.038 362 K CA -0.568 55.817 56.287 0.163 0.000 0.888 362 K CB 1.192 33.775 32.500 0.138 0.000 1.091 362 K HN 0.602 nan 8.250 nan 0.000 0.467 363 K N 1.439 121.986 120.400 0.245 0.000 2.512 363 K HA 0.238 4.557 4.320 -0.002 0.000 0.263 363 K C -1.088 175.794 176.600 0.470 0.000 0.966 363 K CA -0.911 55.587 56.287 0.352 0.000 0.851 363 K CB 1.245 33.912 32.500 0.279 0.000 1.395 363 K HN 0.431 nan 8.250 nan 0.000 0.440 364 W N 5.767 127.260 121.300 0.321 0.000 2.655 364 W HA 0.108 4.767 4.660 -0.002 0.000 0.333 364 W C 0.371 177.024 176.519 0.223 0.000 1.382 364 W CA -0.832 56.623 57.345 0.184 0.000 1.398 364 W CB -0.342 29.162 29.460 0.073 0.000 1.481 364 W HN 0.712 nan 8.180 nan 0.000 0.526 365 I N 3.982 124.820 120.570 0.446 0.000 4.057 365 I HA 0.544 4.713 4.170 -0.002 0.000 0.334 365 I C 0.692 176.899 176.117 0.150 0.000 1.308 365 I CA 0.214 61.757 61.300 0.405 0.000 1.125 365 I CB 0.102 38.275 38.000 0.289 0.000 1.034 365 I HN 0.291 nan 8.210 nan 0.000 0.401 366 G N 1.060 109.833 108.800 -0.043 0.000 2.451 366 G HA2 0.470 4.430 3.960 -0.002 0.000 0.292 366 G HA3 0.470 4.430 3.960 -0.002 0.000 0.292 366 G C -1.756 173.126 174.900 -0.030 0.000 1.427 366 G CA -0.383 44.566 45.100 -0.252 0.000 0.792 366 G HN 0.534 nan 8.290 nan 0.000 0.498 367 H N -1.427 117.629 119.070 -0.023 0.000 3.042 367 H HA 0.590 5.145 4.556 -0.002 0.000 0.346 367 H C -1.694 173.709 175.328 0.125 0.000 1.294 367 H CA -0.745 55.336 56.048 0.056 0.000 1.141 367 H CB 1.549 31.280 29.762 -0.051 0.000 1.872 367 H HN 0.499 nan 8.280 nan 0.000 0.541 368 Q N 1.625 121.553 119.800 0.213 0.000 2.322 368 Q HA 0.517 4.857 4.340 -0.002 0.000 0.265 368 Q C -0.875 175.216 176.000 0.151 0.000 0.985 368 Q CA -0.844 55.038 55.803 0.131 0.000 0.849 368 Q CB 2.534 31.337 28.738 0.109 0.000 1.274 368 Q HN 0.524 nan 8.270 nan 0.000 0.449 369 I N 1.392 122.046 120.570 0.140 0.000 2.465 369 I HA 0.390 4.560 4.170 -0.002 0.000 0.291 369 I C -1.105 175.008 176.117 -0.008 0.000 1.014 369 I CA -0.184 61.120 61.300 0.006 0.000 1.093 369 I CB 1.670 39.563 38.000 -0.179 0.000 1.267 369 I HN 0.470 nan 8.210 nan 0.000 0.431 370 S N 5.036 120.726 115.700 -0.016 0.000 2.472 370 S HA 0.749 5.218 4.470 -0.002 0.000 0.303 370 S C -0.673 173.963 174.600 0.060 0.000 1.099 370 S CA -0.661 57.560 58.200 0.036 0.000 1.077 370 S CB 1.610 64.822 63.200 0.020 0.000 1.031 370 S HN 0.745 nan 8.310 nan 0.000 0.487 371 S N 1.925 117.696 115.700 0.118 0.000 2.661 371 S HA 0.759 5.228 4.470 -0.002 0.000 0.285 371 S C -1.412 173.249 174.600 0.102 0.000 1.138 371 S CA -0.879 57.394 58.200 0.121 0.000 0.855 371 S CB 1.890 65.191 63.200 0.168 0.000 1.136 371 S HN 0.709 nan 8.310 nan 0.000 0.484 372 Q N 0.520 120.386 119.800 0.110 0.000 2.280 372 Q HA 0.491 4.830 4.340 -0.002 0.000 0.259 372 Q C -3.132 172.962 176.000 0.157 0.000 0.964 372 Q CA -1.791 54.085 55.803 0.121 0.000 0.844 372 Q CB 2.206 31.018 28.738 0.123 0.000 1.334 372 Q HN 0.457 nan 8.270 nan 0.000 0.423 373 P HA 0.140 nan 4.420 nan 0.000 0.273 373 P C -0.422 177.013 177.300 0.226 0.000 1.250 373 P CA -0.129 63.078 63.100 0.177 0.000 0.793 373 P CB 0.601 32.385 31.700 0.141 0.000 1.011 374 I N 0.936 121.676 120.570 0.283 0.000 2.671 374 I HA 0.088 4.257 4.170 -0.002 0.000 0.285 374 I C 1.492 177.692 176.117 0.138 0.000 1.148 374 I CA 0.955 62.399 61.300 0.240 0.000 1.386 374 I CB -1.241 36.916 38.000 0.261 0.000 1.406 374 I HN 0.707 nan 8.210 nan 0.000 0.540 375 G N 4.152 113.013 108.800 0.102 0.000 2.143 375 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.248 375 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.248 375 G C 0.335 175.276 174.900 0.068 0.000 0.991 375 G CA -0.008 45.132 45.100 0.067 0.000 0.689 375 G HN 0.958 nan 8.290 nan 0.000 0.522 376 G N -1.023 107.827 108.800 0.084 0.000 3.107 376 G HA2 0.712 4.671 3.960 -0.002 0.000 0.232 376 G HA3 0.712 4.671 3.960 -0.002 0.000 0.232 376 G C -0.010 174.930 174.900 0.067 0.000 1.339 376 G CA 0.397 45.542 45.100 0.074 0.000 1.033 376 G HN 0.714 nan 8.290 nan 0.000 0.567 377 S N -0.948 114.790 115.700 0.062 0.000 2.646 377 S HA 0.476 4.945 4.470 -0.002 0.000 0.276 377 S C 0.006 174.642 174.600 0.060 0.000 1.222 377 S CA -0.290 57.942 58.200 0.053 0.000 1.014 377 S CB 1.085 64.311 63.200 0.044 0.000 0.991 377 S HN 0.350 nan 8.310 nan 0.000 0.533 378 I N 2.393 122.995 120.570 0.053 0.000 2.371 378 I HA 0.212 4.381 4.170 -0.002 0.000 0.290 378 I C 0.400 176.549 176.117 0.053 0.000 1.028 378 I CA -0.018 61.316 61.300 0.057 0.000 1.345 378 I CB 0.636 38.665 38.000 0.048 0.000 1.407 378 I HN 0.391 nan 8.210 nan 0.000 0.501 379 Q N 4.669 124.508 119.800 0.065 0.000 2.312 379 Q HA 0.472 4.811 4.340 -0.002 0.000 0.263 379 Q C -1.006 175.043 176.000 0.081 0.000 0.995 379 Q CA -0.645 55.198 55.803 0.066 0.000 0.853 379 Q CB 2.602 31.384 28.738 0.073 0.000 1.300 379 Q HN 0.560 nan 8.270 nan 0.000 0.448 380 T N 2.927 117.520 114.554 0.066 0.000 2.807 380 T HA 0.400 4.749 4.350 -0.002 0.000 0.279 380 T C -0.552 174.191 174.700 0.071 0.000 0.993 380 T CA -0.787 61.353 62.100 0.067 0.000 0.970 380 T CB 1.370 70.260 68.868 0.036 0.000 0.950 380 T HN 0.306 nan 8.240 nan 0.000 0.441 381 Q N 1.467 121.331 119.800 0.107 0.000 2.387 381 Q HA 0.574 4.913 4.340 -0.002 0.000 0.273 381 Q C -0.751 175.263 176.000 0.024 0.000 1.089 381 Q CA -0.734 55.111 55.803 0.071 0.000 0.824 381 Q CB 2.466 31.310 28.738 0.177 0.000 1.367 381 Q HN 0.571 nan 8.270 nan 0.000 0.443 382 T N 1.524 116.003 114.554 -0.124 0.000 2.829 382 T HA 0.651 5.000 4.350 -0.002 0.000 0.280 382 T C -1.031 173.465 174.700 -0.340 0.000 0.999 382 T CA -0.366 61.637 62.100 -0.161 0.000 0.983 382 T CB 0.510 69.285 68.868 -0.154 0.000 0.968 382 T HN 0.281 nan 8.240 nan 0.000 0.446 383 Y N 0.617 120.724 120.300 -0.322 0.000 2.499 383 Y HA 0.586 5.135 4.550 -0.002 0.000 0.347 383 Y C 1.048 176.851 175.900 -0.162 0.000 0.987 383 Y CA -0.095 57.883 58.100 -0.203 0.000 1.044 383 Y CB 2.068 40.402 38.460 -0.209 0.000 1.245 383 Y HN 1.040 nan 8.280 nan 0.000 0.461 384 G N 0.939 109.876 108.800 0.228 0.000 2.552 384 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.265 384 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.265 384 G C -0.648 174.280 174.900 0.047 0.000 1.234 384 G CA -0.267 44.988 45.100 0.257 0.000 0.944 384 G HN 0.624 nan 8.290 nan 0.000 0.568 385 T N 0.816 115.389 114.554 0.031 0.000 2.749 385 T HA 0.578 4.927 4.350 -0.002 0.000 0.287 385 T C 1.216 175.779 174.700 -0.229 0.000 0.970 385 T CA 0.757 62.826 62.100 -0.051 0.000 0.980 385 T CB 1.241 70.131 68.868 0.038 0.000 0.924 385 T HN 1.434 nan 8.240 nan 0.000 0.456 386 T N -0.983 113.330 114.554 -0.402 0.000 3.111 386 T HA 0.394 4.743 4.350 -0.002 0.000 0.284 386 T C 0.462 174.800 174.700 -0.603 0.000 0.983 386 T CA -0.316 61.203 62.100 -0.969 0.000 0.900 386 T CB 0.081 68.201 68.868 -1.246 0.000 1.132 386 T HN 0.594 nan 8.240 nan 0.000 0.531 387 S N -0.897 114.653 115.700 -0.251 0.000 2.615 387 S HA 0.857 5.326 4.470 -0.002 0.000 0.269 387 S C 0.058 174.630 174.600 -0.046 0.000 1.161 387 S CA -0.301 57.835 58.200 -0.106 0.000 0.817 387 S CB 1.422 64.566 63.200 -0.093 0.000 1.131 387 S HN 1.594 nan 8.310 nan 0.000 0.467 388 G N 0.899 109.690 108.800 -0.014 0.000 2.483 388 G HA2 0.088 4.047 3.960 -0.002 0.000 0.521 388 G HA3 0.088 4.047 3.960 -0.002 0.000 0.521 388 G C 0.575 175.481 174.900 0.011 0.000 1.278 388 G CA 0.495 45.593 45.100 -0.003 0.000 0.965 388 G HN 2.073 nan 8.290 nan 0.000 0.504 389 S N -0.944 114.763 115.700 0.012 0.000 2.481 389 S HA 0.033 4.502 4.470 -0.002 0.000 0.231 389 S C 2.225 176.838 174.600 0.021 0.000 0.996 389 S CA 2.024 60.232 58.200 0.014 0.000 0.942 389 S CB -0.136 63.071 63.200 0.011 0.000 0.768 389 S HN 1.296 nan 8.310 nan 0.000 0.520 390 S N 1.135 116.853 115.700 0.030 0.000 2.428 390 S HA 0.116 4.585 4.470 -0.002 0.000 0.230 390 S C 0.676 175.311 174.600 0.057 0.000 1.014 390 S CA 0.326 58.552 58.200 0.043 0.000 0.957 390 S CB -0.355 62.880 63.200 0.057 0.000 0.784 390 S HN 0.431 nan 8.310 nan 0.000 0.499 391 V N 3.960 123.910 119.914 0.060 0.000 2.439 391 V HA 0.134 4.253 4.120 -0.002 0.000 0.271 391 V C 0.982 177.116 176.094 0.066 0.000 1.040 391 V CA 0.094 62.449 62.300 0.091 0.000 1.002 391 V CB 0.280 32.183 31.823 0.134 0.000 1.000 391 V HN 0.489 nan 8.190 nan 0.000 0.477 392 I N 2.232 122.839 120.570 0.061 0.000 4.070 392 I HA 0.758 4.927 4.170 -0.002 0.000 0.328 392 I C 0.665 176.793 176.117 0.019 0.000 1.298 392 I CA 0.227 61.544 61.300 0.029 0.000 1.173 392 I CB 0.436 38.445 38.000 0.015 0.000 1.051 392 I HN 0.529 nan 8.210 nan 0.000 0.409 393 A N 0.252 123.090 122.820 0.029 0.000 2.605 393 A HA 0.767 5.086 4.320 -0.002 0.000 0.294 393 A C -0.722 176.826 177.584 -0.061 0.000 1.062 393 A CA -0.401 51.630 52.037 -0.010 0.000 0.682 393 A CB 1.153 20.147 19.000 -0.010 0.000 1.278 393 A HN 0.091 nan 8.150 nan 0.000 0.410 394 T N 1.203 115.671 114.554 -0.143 0.000 2.876 394 T HA 0.687 5.036 4.350 -0.002 0.000 0.289 394 T C -0.745 173.798 174.700 -0.262 0.000 1.014 394 T CA -0.347 61.550 62.100 -0.338 0.000 0.986 394 T CB 1.655 70.288 68.868 -0.392 0.000 1.021 394 T HN 0.704 nan 8.240 nan 0.000 0.458 395 Q N 1.883 121.485 119.800 -0.330 0.000 2.285 395 Q HA 0.460 4.799 4.340 -0.002 0.000 0.269 395 Q C -1.595 174.202 176.000 -0.337 0.000 1.030 395 Q CA -0.756 54.901 55.803 -0.242 0.000 0.788 395 Q CB 1.589 30.267 28.738 -0.100 0.000 1.266 395 Q HN 0.463 nan 8.270 nan 0.000 0.438 396 Q N 2.749 122.371 119.800 -0.296 0.000 2.271 396 Q HA 0.578 4.917 4.340 -0.002 0.000 0.258 396 Q C -1.099 174.653 176.000 -0.414 0.000 0.936 396 Q CA 0.008 55.609 55.803 -0.337 0.000 0.909 396 Q CB 1.925 30.508 28.738 -0.259 0.000 1.253 396 Q HN 0.571 nan 8.270 nan 0.000 0.440 397 I N 1.367 121.573 120.570 -0.606 0.000 2.418 397 I HA 0.437 4.606 4.170 -0.002 0.000 0.287 397 I C 0.254 175.746 176.117 -1.043 0.000 1.008 397 I CA -0.884 59.829 61.300 -0.979 0.000 1.104 397 I CB 2.107 39.240 38.000 -1.446 0.000 1.264 397 I HN 0.634 nan 8.210 nan 0.000 0.438 398 G N 5.075 113.376 108.800 -0.832 0.000 2.365 398 G HA2 0.335 4.294 3.960 -0.002 0.000 0.293 398 G HA3 0.335 4.294 3.960 -0.002 0.000 0.293 398 G C -0.028 174.538 174.900 -0.557 0.000 1.128 398 G CA -0.094 44.711 45.100 -0.491 0.000 0.971 398 G HN 0.673 nan 8.290 nan 0.000 0.422 399 F N 1.240 121.046 119.950 -0.240 0.000 2.664 399 F HA 0.110 4.636 4.527 -0.002 0.000 0.303 399 F C 1.449 177.390 175.800 0.236 0.000 1.092 399 F CA -0.473 57.471 58.000 -0.094 0.000 1.305 399 F CB 0.693 39.544 39.000 -0.248 0.000 1.054 399 F HN 0.236 nan 8.300 nan 0.000 0.565 400 T N 0.705 115.476 114.554 0.363 0.000 2.831 400 T HA 0.235 4.584 4.350 -0.002 0.000 0.291 400 T C 1.195 176.051 174.700 0.260 0.000 0.981 400 T CA 1.088 63.342 62.100 0.256 0.000 1.174 400 T CB 0.520 69.486 68.868 0.163 0.000 0.929 400 T HN 0.621 nan 8.240 nan 0.000 0.532 401 G N 2.939 111.774 108.800 0.059 0.000 2.205 401 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.261 401 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.261 401 G C 0.095 174.784 174.900 -0.351 0.000 0.980 401 G CA -0.389 44.549 45.100 -0.269 0.000 0.632 401 G HN 0.651 nan 8.290 nan 0.000 0.533 402 F N 1.793 121.824 119.950 0.136 0.000 2.410 402 F HA 0.451 4.977 4.527 -0.002 0.000 0.348 402 F C 0.277 176.134 175.800 0.095 0.000 1.106 402 F CA -0.655 57.482 58.000 0.228 0.000 1.163 402 F CB 1.048 40.294 39.000 0.410 0.000 1.129 402 F HN -0.124 nan 8.300 nan 0.000 0.516 403 D N 3.299 123.878 120.400 0.297 0.000 2.339 403 D HA 0.182 4.821 4.640 -0.002 0.000 0.241 403 D C -0.495 175.887 176.300 0.136 0.000 1.183 403 D CA 0.043 54.161 54.000 0.196 0.000 0.859 403 D CB 1.435 42.365 40.800 0.218 0.000 1.067 403 D HN 0.064 nan 8.370 nan 0.000 0.484 404 V N 5.253 125.162 119.914 -0.009 0.000 2.356 404 V HA -0.006 4.113 4.120 -0.002 0.000 0.258 404 V C 0.653 176.738 176.094 -0.016 0.000 1.065 404 V CA -0.214 62.011 62.300 -0.124 0.000 0.935 404 V CB -0.338 31.280 31.823 -0.340 0.000 1.061 404 V HN 0.488 nan 8.190 nan 0.000 0.484 405 Y N 3.790 124.065 120.300 -0.041 0.000 2.497 405 Y HA 0.465 5.014 4.550 -0.001 0.000 0.265 405 Y C 0.582 176.588 175.900 0.177 0.000 1.111 405 Y CA -0.840 57.224 58.100 -0.060 0.000 1.288 405 Y CB 0.066 38.125 38.460 -0.668 0.000 1.082 405 Y HN 0.546 nan 8.280 nan 0.000 0.536 406 K N 0.060 120.389 120.400 -0.120 0.000 2.551 406 K HA 0.633 4.952 4.320 -0.002 0.000 0.269 406 K C -1.143 175.521 176.600 0.107 0.000 0.949 406 K CA -0.497 55.856 56.287 0.110 0.000 0.849 406 K CB 1.920 34.479 32.500 0.098 0.000 1.411 406 K HN 0.086 nan 8.250 nan 0.000 0.432 407 T N -0.232 114.462 114.554 0.233 0.000 2.887 407 T HA 0.530 4.879 4.350 -0.002 0.000 0.288 407 T C -0.724 174.023 174.700 0.078 0.000 1.021 407 T CA -0.959 61.211 62.100 0.116 0.000 1.000 407 T CB 1.054 70.071 68.868 0.249 0.000 1.034 407 T HN 0.536 nan 8.240 nan 0.000 0.467 408 L N 2.470 123.691 121.223 -0.002 0.000 2.372 408 L HA 0.528 4.867 4.340 -0.002 0.000 0.273 408 L C -0.730 176.137 176.870 -0.007 0.000 0.989 408 L CA -0.536 54.308 54.840 0.007 0.000 0.841 408 L CB 1.711 43.773 42.059 0.006 0.000 1.225 408 L HN 0.872 nan 8.230 nan 0.000 0.414 409 S N 1.452 117.151 115.700 -0.001 0.000 2.473 409 S HA 0.483 4.952 4.470 -0.002 0.000 0.307 409 S C -0.208 174.391 174.600 -0.001 0.000 1.094 409 S CA -0.498 57.699 58.200 -0.004 0.000 1.070 409 S CB 1.883 65.036 63.200 -0.079 0.000 1.019 409 S HN 0.496 nan 8.310 nan 0.000 0.480 410 T N 2.982 117.555 114.554 0.032 0.000 2.733 410 T HA 0.518 4.867 4.350 -0.002 0.000 0.294 410 T C 0.081 174.802 174.700 0.034 0.000 0.956 410 T CA -0.399 61.719 62.100 0.031 0.000 0.987 410 T CB 0.778 69.670 68.868 0.040 0.000 0.920 410 T HN 0.694 nan 8.240 nan 0.000 0.470 411 A N 3.424 126.252 122.820 0.014 0.000 2.279 411 A HA 0.710 5.029 4.320 -0.002 0.000 0.306 411 A C 0.800 178.411 177.584 0.046 0.000 1.300 411 A CA -0.626 51.421 52.037 0.017 0.000 0.925 411 A CB 0.187 19.181 19.000 -0.010 0.000 1.152 411 A HN 0.893 nan 8.150 nan 0.000 0.544 412 G N 0.400 109.230 108.800 0.049 0.000 2.488 412 G HA2 0.585 4.544 3.960 -0.002 0.000 0.318 412 G HA3 0.585 4.544 3.960 -0.002 0.000 0.318 412 G C -0.824 174.044 174.900 -0.054 0.000 1.188 412 G CA -0.512 44.593 45.100 0.007 0.000 0.944 412 G HN 1.126 nan 8.290 nan 0.000 0.495 413 V N 0.200 119.988 119.914 -0.210 0.000 2.668 413 V HA 0.434 4.553 4.120 -0.002 0.000 0.304 413 V C -0.862 174.865 176.094 -0.612 0.000 1.071 413 V CA -0.765 61.201 62.300 -0.557 0.000 0.894 413 V CB 1.427 32.737 31.823 -0.855 0.000 1.008 413 V HN 0.709 nan 8.190 nan 0.000 0.425 414 L N 4.908 125.824 121.223 -0.512 0.000 2.272 414 L HA 0.696 5.035 4.340 -0.002 0.000 0.289 414 L C -0.936 175.666 176.870 -0.446 0.000 1.032 414 L CA 0.114 54.767 54.840 -0.311 0.000 0.810 414 L CB 0.779 42.821 42.059 -0.029 0.000 1.205 414 L HN 0.512 nan 8.230 nan 0.000 0.422 415 F N 5.172 125.010 119.950 -0.186 0.000 2.404 415 F HA 0.662 5.188 4.527 -0.002 0.000 0.358 415 F C 0.793 176.202 175.800 -0.651 0.000 1.120 415 F CA -0.111 57.702 58.000 -0.312 0.000 1.144 415 F CB 0.941 39.794 39.000 -0.244 0.000 1.133 415 F HN 0.661 nan 8.300 nan 0.000 0.495 416 A N 3.340 125.852 122.820 -0.512 0.000 2.284 416 A HA 0.455 4.774 4.320 -0.002 0.000 0.317 416 A C 0.409 177.668 177.584 -0.541 0.000 1.120 416 A CA -0.622 50.779 52.037 -1.059 0.000 0.900 416 A CB 0.349 19.189 19.000 -0.266 0.000 1.319 416 A HN 0.800 nan 8.150 nan 0.000 0.494 417 Y N -0.274 119.879 120.300 -0.244 0.000 2.128 417 Y HA -0.204 4.345 4.550 -0.002 0.000 0.284 417 Y C 2.510 178.406 175.900 -0.006 0.000 1.154 417 Y CA 2.173 60.276 58.100 0.005 0.000 1.149 417 Y CB 0.135 38.702 38.460 0.177 0.000 0.976 417 Y HN 0.702 nan 8.280 nan 0.000 0.505 418 T N -3.767 110.889 114.554 0.170 0.000 3.091 418 T HA 0.324 4.674 4.350 -0.002 0.000 0.277 418 T C -0.084 174.624 174.700 0.014 0.000 0.996 418 T CA 0.156 62.312 62.100 0.094 0.000 0.897 418 T CB -0.055 68.877 68.868 0.107 0.000 1.109 418 T HN 0.151 nan 8.240 nan 0.000 0.534 419 S N 0.085 115.750 115.700 -0.057 0.000 2.565 419 S HA 0.687 5.156 4.470 -0.002 0.000 0.269 419 S C -1.752 172.617 174.600 -0.384 0.000 1.153 419 S CA -1.224 56.851 58.200 -0.208 0.000 0.835 419 S CB 1.987 65.025 63.200 -0.270 0.000 1.122 419 S HN 0.316 nan 8.310 nan 0.000 0.462 420 K N 0.438 120.535 120.400 -0.504 0.000 2.259 420 K HA 0.594 4.913 4.320 -0.002 0.000 0.249 420 K C -1.800 174.250 176.600 -0.918 0.000 0.942 420 K CA -0.643 55.257 56.287 -0.645 0.000 0.816 420 K CB 1.589 33.780 32.500 -0.514 0.000 1.155 420 K HN 0.652 nan 8.250 nan 0.000 0.428 421 Y N 0.949 120.961 120.300 -0.479 0.000 2.350 421 Y HA 0.326 4.875 4.550 -0.002 0.000 0.338 421 Y C -0.814 174.789 175.900 -0.496 0.000 0.961 421 Y CA -0.905 57.011 58.100 -0.308 0.000 1.100 421 Y CB 1.124 39.501 38.460 -0.138 0.000 1.179 421 Y HN 0.415 nan 8.280 nan 0.000 0.454 422 Y N 1.404 121.752 120.300 0.081 0.000 2.341 422 Y HA 0.774 5.323 4.550 -0.002 0.000 0.337 422 Y C 0.621 176.569 175.900 0.080 0.000 1.014 422 Y CA -0.843 57.285 58.100 0.045 0.000 1.111 422 Y CB 2.030 40.521 38.460 0.053 0.000 1.194 422 Y HN 0.752 nan 8.280 nan 0.000 0.462 423 G N 0.574 109.486 108.800 0.186 0.000 2.576 423 G HA2 0.440 4.399 3.960 -0.002 0.000 0.290 423 G HA3 0.440 4.399 3.960 -0.002 0.000 0.290 423 G C -2.105 172.888 174.900 0.155 0.000 1.442 423 G CA -0.871 44.339 45.100 0.184 0.000 0.792 423 G HN 0.382 nan 8.290 nan 0.000 0.491 424 V N 1.623 121.651 119.914 0.189 0.000 2.455 424 V HA 0.322 4.441 4.120 -0.002 0.000 0.273 424 V C 1.483 177.781 176.094 0.341 0.000 1.045 424 V CA 0.651 63.073 62.300 0.204 0.000 0.976 424 V CB 1.070 32.985 31.823 0.154 0.000 0.993 424 V HN 1.031 nan 8.190 nan 0.000 0.475 425 S N 3.374 119.211 115.700 0.229 0.000 2.503 425 S HA 0.207 4.676 4.470 -0.002 0.000 0.217 425 S C 0.472 175.155 174.600 0.137 0.000 0.999 425 S CA -0.043 58.264 58.200 0.179 0.000 0.914 425 S CB 0.197 63.444 63.200 0.078 0.000 0.782 425 S HN 0.695 nan 8.310 nan 0.000 0.520 426 K N 0.317 120.850 120.400 0.222 0.000 2.569 426 K HA 0.504 4.823 4.320 -0.002 0.000 0.259 426 K C -2.326 174.427 176.600 0.254 0.000 0.932 426 K CA -0.538 55.858 56.287 0.183 0.000 0.833 426 K CB 2.170 34.705 32.500 0.059 0.000 1.340 426 K HN 0.052 nan 8.250 nan 0.000 0.429 427 V N 2.951 123.048 119.914 0.304 0.000 2.686 427 V HA 0.455 4.574 4.120 -0.002 0.000 0.306 427 V C -0.746 175.333 176.094 -0.026 0.000 1.065 427 V CA -0.969 61.377 62.300 0.076 0.000 0.894 427 V CB 1.859 33.696 31.823 0.023 0.000 1.004 427 V HN 0.505 nan 8.190 nan 0.000 0.424 428 V N 4.613 124.457 119.914 -0.117 0.000 2.384 428 V HA 0.527 4.646 4.120 -0.002 0.000 0.287 428 V C -0.815 175.199 176.094 -0.133 0.000 1.020 428 V CA -0.360 61.919 62.300 -0.035 0.000 0.850 428 V CB 1.252 33.077 31.823 0.004 0.000 0.987 428 V HN 0.683 nan 8.190 nan 0.000 0.436 429 F N 2.711 122.738 119.950 0.128 0.000 2.388 429 F HA 0.460 4.986 4.527 -0.002 0.000 0.358 429 F C 0.475 176.252 175.800 -0.039 0.000 1.122 429 F CA -0.786 57.266 58.000 0.086 0.000 1.056 429 F CB 0.998 40.156 39.000 0.263 0.000 1.155 429 F HN 0.419 nan 8.300 nan 0.000 0.461 430 D N 3.074 123.412 120.400 -0.103 0.000 2.249 430 D HA 0.550 5.189 4.640 -0.002 0.000 0.246 430 D C -0.402 175.554 176.300 -0.573 0.000 1.114 430 D CA 0.030 53.803 54.000 -0.378 0.000 0.854 430 D CB 1.912 42.370 40.800 -0.569 0.000 1.132 430 D HN 0.576 nan 8.370 nan 0.000 0.461 431 A N 2.680 125.361 122.820 -0.232 0.000 2.414 431 A HA 0.723 5.042 4.320 -0.002 0.000 0.306 431 A C -0.920 176.871 177.584 0.345 0.000 1.054 431 A CA -0.738 51.337 52.037 0.064 0.000 0.724 431 A CB 1.408 20.496 19.000 0.146 0.000 1.267 431 A HN 0.588 nan 8.150 nan 0.000 0.418 432 I N 0.779 121.662 120.570 0.522 0.000 2.582 432 I HA 0.433 4.602 4.170 -0.002 0.000 0.292 432 I C -1.649 174.765 176.117 0.494 0.000 1.066 432 I CA -0.813 60.770 61.300 0.471 0.000 1.053 432 I CB 1.671 39.886 38.000 0.358 0.000 1.241 432 I HN 0.726 nan 8.210 nan 0.000 0.421 433 Y N 9.929 130.365 120.300 0.227 0.000 2.585 433 Y HA 0.332 4.881 4.550 -0.002 0.000 0.354 433 Y C -1.658 174.275 175.900 0.055 0.000 1.024 433 Y CA -2.003 56.073 58.100 -0.040 0.000 1.321 433 Y CB 0.667 39.018 38.460 -0.181 0.000 1.151 433 Y HN 0.401 nan 8.280 nan 0.000 0.525 434 P HA -0.131 nan 4.420 nan 0.000 0.226 434 P C 0.863 178.148 177.300 -0.025 0.000 1.153 434 P CA 1.039 64.156 63.100 0.028 0.000 0.777 434 P CB 0.600 32.322 31.700 0.037 0.000 0.794 435 D N 1.851 122.157 120.400 -0.157 0.000 2.119 435 D HA -0.169 4.470 4.640 -0.002 0.000 0.199 435 D C 1.492 177.838 176.300 0.077 0.000 0.987 435 D CA 1.640 55.601 54.000 -0.066 0.000 0.858 435 D CB -0.659 40.067 40.800 -0.123 0.000 1.008 435 D HN 0.261 nan 8.370 nan 0.000 0.450 436 N N -0.985 117.835 118.700 0.200 0.000 2.251 436 N HA 0.053 4.792 4.740 -0.002 0.000 0.217 436 N C -0.325 175.306 175.510 0.203 0.000 1.124 436 N CA -0.122 53.039 53.050 0.184 0.000 0.843 436 N CB 0.479 39.069 38.487 0.171 0.000 1.024 436 N HN 0.110 nan 8.380 nan 0.000 0.501 437 K N -0.289 120.243 120.400 0.220 0.000 3.209 437 K HA -0.272 4.047 4.320 -0.002 0.000 0.289 437 K C -0.863 175.873 176.600 0.227 0.000 1.191 437 K CA 0.570 56.982 56.287 0.208 0.000 0.851 437 K CB -2.013 30.583 32.500 0.161 0.000 1.242 437 K HN 0.471 nan 8.250 nan 0.000 0.480 438 Y N 2.581 122.977 120.300 0.159 0.000 2.496 438 Y HA 0.107 4.656 4.550 -0.002 0.000 0.334 438 Y C 0.226 176.253 175.900 0.212 0.000 1.080 438 Y CA 0.056 58.231 58.100 0.126 0.000 1.355 438 Y CB 0.563 39.053 38.460 0.051 0.000 1.193 438 Y HN -0.105 nan 8.280 nan 0.000 0.523 439 K N 4.820 124.897 120.400 -0.538 0.000 2.156 439 K HA 0.443 4.762 4.320 -0.002 0.000 0.271 439 K C -0.456 175.721 176.600 -0.705 0.000 0.995 439 K CA -0.623 55.409 56.287 -0.424 0.000 0.890 439 K CB 1.821 34.117 32.500 -0.341 0.000 1.073 439 K HN 0.743 nan 8.250 nan 0.000 0.454 440 T N 0.138 114.430 114.554 -0.437 0.000 2.762 440 T HA 0.407 4.756 4.350 -0.002 0.000 0.301 440 T C -1.485 172.911 174.700 -0.506 0.000 1.299 440 T CA -0.564 61.226 62.100 -0.517 0.000 1.005 440 T CB 1.705 70.210 68.868 -0.606 0.000 1.377 440 T HN 0.717 nan 8.240 nan 0.000 0.504 441 T N 0.365 114.594 114.554 -0.541 0.000 2.893 441 T HA 0.789 5.138 4.350 -0.002 0.000 0.291 441 T C -1.257 173.091 174.700 -0.586 0.000 1.028 441 T CA -0.624 61.224 62.100 -0.419 0.000 0.995 441 T CB 0.874 69.641 68.868 -0.168 0.000 1.051 441 T HN 0.354 nan 8.240 nan 0.000 0.470 442 F N 0.916 120.889 119.950 0.039 0.000 2.469 442 F HA 0.598 5.124 4.527 -0.002 0.000 0.332 442 F C 0.686 176.632 175.800 0.243 0.000 1.103 442 F CA -0.784 57.252 58.000 0.059 0.000 0.979 442 F CB 2.432 41.379 39.000 -0.089 0.000 1.137 442 F HN 0.555 nan 8.300 nan 0.000 0.463 443 T N 2.442 117.188 114.554 0.319 0.000 2.809 443 T HA 0.213 4.562 4.350 -0.002 0.000 0.284 443 T C -1.579 173.291 174.700 0.283 0.000 0.992 443 T CA -0.523 61.736 62.100 0.264 0.000 0.957 443 T CB 0.580 69.516 68.868 0.113 0.000 0.942 443 T HN 0.424 nan 8.240 nan 0.000 0.439 444 Y N 4.161 124.592 120.300 0.218 0.000 2.385 444 Y HA 0.605 5.154 4.550 -0.002 0.000 0.341 444 Y C -0.167 175.798 175.900 0.108 0.000 0.965 444 Y CA -0.961 57.224 58.100 0.143 0.000 1.180 444 Y CB 0.556 39.138 38.460 0.202 0.000 1.139 444 Y HN 0.575 nan 8.280 nan 0.000 0.502 445 N N 8.096 126.540 118.700 -0.427 0.000 2.751 445 N HA 0.271 5.010 4.740 -0.002 0.000 0.234 445 N C -2.351 172.965 175.510 -0.324 0.000 1.403 445 N CA -1.368 51.471 53.050 -0.352 0.000 0.747 445 N CB 0.889 39.302 38.487 -0.123 0.000 1.326 445 N HN 0.428 nan 8.380 nan 0.000 0.532 446 P HA 0.196 nan 4.420 nan 0.000 0.223 446 P C 0.122 177.377 177.300 -0.074 0.000 1.151 446 P CA 0.861 63.834 63.100 -0.213 0.000 0.787 446 P CB 0.093 31.686 31.700 -0.177 0.000 0.788 447 G N -0.621 108.148 108.800 -0.053 0.000 3.224 447 G HA2 0.036 3.995 3.960 -0.002 0.000 0.684 447 G HA3 0.036 3.995 3.960 -0.002 0.000 0.684 447 G C -0.444 174.527 174.900 0.119 0.000 1.180 447 G CA -0.532 44.587 45.100 0.032 0.000 1.099 447 G HN 0.223 nan 8.290 nan 0.000 0.476 448 S N 0.490 116.194 115.700 0.006 0.000 2.739 448 S HA 0.911 5.380 4.470 -0.002 0.000 0.306 448 S C -0.276 174.119 174.600 -0.342 0.000 1.115 448 S CA -0.697 57.427 58.200 -0.127 0.000 0.985 448 S CB 2.200 65.358 63.200 -0.070 0.000 1.133 448 S HN 0.836 nan 8.310 nan 0.000 0.541 449 E N -0.376 119.448 120.200 -0.626 0.000 2.343 449 E HA 0.516 4.865 4.350 -0.002 0.000 0.286 449 E C -0.258 176.126 176.600 -0.361 0.000 0.915 449 E CA 0.346 56.425 56.400 -0.534 0.000 0.784 449 E CB 1.382 30.606 29.700 -0.793 0.000 1.251 449 E HN 0.863 nan 8.360 nan 0.000 0.407 450 G N 3.416 112.115 108.800 -0.168 0.000 2.256 450 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.272 450 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.272 450 G C 0.089 174.980 174.900 -0.016 0.000 1.076 450 G CA 0.669 45.730 45.100 -0.065 0.000 0.882 450 G HN 0.588 nan 8.290 nan 0.000 0.497 451 I N -2.373 118.181 120.570 -0.027 0.000 2.797 451 I HA 0.915 5.084 4.170 -0.002 0.000 0.307 451 I C 0.853 177.006 176.117 0.060 0.000 1.033 451 I CA -1.063 60.233 61.300 -0.007 0.000 1.071 451 I CB 1.693 39.653 38.000 -0.067 0.000 1.255 451 I HN 0.220 nan 8.210 nan 0.000 0.445 452 G N 2.045 110.902 108.800 0.096 0.000 2.527 452 G HA2 0.588 4.547 3.960 -0.002 0.000 0.248 452 G HA3 0.588 4.547 3.960 -0.002 0.000 0.248 452 G C -0.703 174.218 174.900 0.036 0.000 1.231 452 G CA -0.071 45.113 45.100 0.140 0.000 0.838 452 G HN 1.160 nan 8.290 nan 0.000 0.570 453 A N 1.490 124.344 122.820 0.057 0.000 2.540 453 A HA 0.682 5.001 4.320 -0.002 0.000 0.297 453 A C -0.721 176.891 177.584 0.047 0.000 1.056 453 A CA -0.694 51.367 52.037 0.039 0.000 0.700 453 A CB 1.422 20.437 19.000 0.025 0.000 1.280 453 A HN 0.660 nan 8.150 nan 0.000 0.398 454 Q N 1.272 121.098 119.800 0.044 0.000 2.340 454 Q HA 0.424 4.763 4.340 -0.002 0.000 0.268 454 Q C -1.034 174.980 176.000 0.023 0.000 1.031 454 Q CA -0.553 55.273 55.803 0.039 0.000 0.804 454 Q CB 2.825 31.592 28.738 0.049 0.000 1.286 454 Q HN 0.762 nan 8.270 nan 0.000 0.448 455 E N 2.697 122.908 120.200 0.019 0.000 2.259 455 E HA 0.118 4.467 4.350 -0.002 0.000 0.281 455 E C -0.730 175.872 176.600 0.002 0.000 1.037 455 E CA -0.257 56.149 56.400 0.010 0.000 0.854 455 E CB 0.717 30.425 29.700 0.012 0.000 1.051 455 E HN 0.162 nan 8.360 nan 0.000 0.409 456 K N 3.195 123.588 120.400 -0.012 0.000 2.265 456 K HA 0.255 4.575 4.320 -0.002 0.000 0.267 456 K C -0.834 175.758 176.600 -0.012 0.000 0.994 456 K CA -0.739 55.534 56.287 -0.024 0.000 0.860 456 K CB 1.428 33.891 32.500 -0.061 0.000 1.099 456 K HN 0.384 nan 8.250 nan 0.000 0.448 457 D N 1.500 121.895 120.400 -0.009 0.000 2.381 457 D HA 0.057 4.696 4.640 -0.002 0.000 0.235 457 D C 1.081 177.368 176.300 -0.022 0.000 1.068 457 D CA -0.419 53.582 54.000 0.001 0.000 0.832 457 D CB 1.393 42.195 40.800 0.002 0.000 1.101 457 D HN 0.446 nan 8.370 nan 0.000 0.515 458 S N 3.230 118.925 115.700 -0.008 0.000 2.383 458 S HA -0.228 4.241 4.470 -0.002 0.000 0.229 458 S C 1.323 175.800 174.600 -0.204 0.000 1.030 458 S CA 1.015 59.139 58.200 -0.127 0.000 1.002 458 S CB -0.352 62.754 63.200 -0.156 0.000 0.829 458 S HN 0.641 nan 8.310 nan 0.000 0.467 459 E N 0.678 120.817 120.200 -0.102 0.000 2.333 459 E HA -0.037 4.312 4.350 -0.002 0.000 0.198 459 E C 1.912 178.466 176.600 -0.077 0.000 1.007 459 E CA 0.864 57.218 56.400 -0.078 0.000 0.845 459 E CB -0.329 29.370 29.700 -0.001 0.000 0.766 459 E HN 0.451 nan 8.360 nan 0.000 0.507 460 V N 1.291 121.163 119.914 -0.072 0.000 2.407 460 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 460 V C 1.886 177.926 176.094 -0.091 0.000 1.055 460 V CA 1.841 64.103 62.300 -0.063 0.000 1.049 460 V CB -0.263 31.533 31.823 -0.044 0.000 0.662 460 V HN 0.243 nan 8.190 nan 0.000 0.455 461 E N -0.736 119.380 120.200 -0.139 0.000 2.166 461 E HA 0.191 4.541 4.350 -0.002 0.000 0.192 461 E C 0.508 176.961 176.600 -0.245 0.000 0.967 461 E CA 0.305 56.599 56.400 -0.176 0.000 0.840 461 E CB 0.357 29.945 29.700 -0.187 0.000 0.795 461 E HN 0.413 nan 8.360 nan 0.000 0.470 462 L N 2.725 123.760 121.223 -0.313 0.000 2.529 462 L HA 0.344 4.684 4.340 -0.002 0.000 0.246 462 L C -2.469 174.303 176.870 -0.163 0.000 1.394 462 L CA -1.813 52.817 54.840 -0.349 0.000 0.906 462 L CB 1.074 42.715 42.059 -0.696 0.000 1.170 462 L HN -0.123 nan 8.230 nan 0.000 0.501 463 P HA 0.225 nan 4.420 nan 0.000 0.272 463 P C -2.580 174.739 177.300 0.032 0.000 1.240 463 P CA -1.353 61.735 63.100 -0.020 0.000 0.791 463 P CB -0.146 31.539 31.700 -0.025 0.000 0.978 464 P HA 0.098 nan 4.420 nan 0.000 0.271 464 P C 0.616 177.919 177.300 0.005 0.000 1.233 464 P CA 0.158 63.284 63.100 0.043 0.000 0.789 464 P CB 0.572 32.293 31.700 0.034 0.000 0.951 465 E N -1.110 119.077 120.200 -0.022 0.000 2.347 465 E HA -0.027 4.322 4.350 -0.002 0.000 0.196 465 E C 0.676 177.256 176.600 -0.033 0.000 1.008 465 E CA 0.872 57.256 56.400 -0.027 0.000 0.852 465 E CB 0.138 29.810 29.700 -0.047 0.000 0.783 465 E HN 0.440 nan 8.360 nan 0.000 0.505 466 T N -1.408 113.121 114.554 -0.042 0.000 2.802 466 T HA 0.350 4.700 4.350 -0.002 0.000 0.311 466 T C -0.629 174.045 174.700 -0.043 0.000 1.405 466 T CA -0.701 61.374 62.100 -0.042 0.000 1.016 466 T CB 1.018 69.858 68.868 -0.046 0.000 1.352 466 T HN -0.027 nan 8.240 nan 0.000 0.498 467 L N 1.472 122.672 121.223 -0.038 0.000 2.693 467 L HA 0.381 4.720 4.340 -0.002 0.000 0.235 467 L C 1.017 177.863 176.870 -0.040 0.000 1.127 467 L CA -0.031 54.788 54.840 -0.036 0.000 0.914 467 L CB 0.195 42.239 42.059 -0.026 0.000 1.193 467 L HN 0.528 nan 8.230 nan 0.000 0.502 468 D N 0.567 120.941 120.400 -0.044 0.000 2.349 468 D HA 0.016 4.655 4.640 -0.002 0.000 0.224 468 D C 0.618 176.884 176.300 -0.056 0.000 1.029 468 D CA 0.516 54.491 54.000 -0.041 0.000 0.879 468 D CB 0.342 41.122 40.800 -0.034 0.000 0.906 468 D HN 0.487 nan 8.370 nan 0.000 0.528 469 Q N -0.171 119.580 119.800 -0.081 0.000 2.553 469 Q HA 0.510 4.849 4.340 -0.002 0.000 0.293 469 Q C -2.942 172.956 176.000 -0.170 0.000 1.038 469 Q CA -2.002 53.728 55.803 -0.122 0.000 0.777 469 Q CB 1.335 29.991 28.738 -0.136 0.000 1.487 469 Q HN -0.211 nan 8.270 nan 0.000 0.426 470 P HA -0.023 nan 4.420 nan 0.000 0.272 470 P C 0.086 177.150 177.300 -0.392 0.000 1.223 470 P CA -0.093 62.791 63.100 -0.360 0.000 0.784 470 P CB 0.518 31.815 31.700 -0.671 0.000 0.923 471 N N 2.103 120.683 118.700 -0.201 0.000 2.205 471 N HA -0.260 4.479 4.740 -0.002 0.000 0.186 471 N C 1.480 176.835 175.510 -0.258 0.000 1.015 471 N CA 1.821 54.813 53.050 -0.097 0.000 0.862 471 N CB -1.702 36.848 38.487 0.104 0.000 0.986 471 N HN 0.607 nan 8.380 nan 0.000 0.429 472 Y N 0.260 120.330 120.300 -0.383 0.000 2.616 472 Y HA 0.202 4.751 4.550 -0.001 0.000 0.296 472 Y C 1.634 177.472 175.900 -0.104 0.000 1.154 472 Y CA 0.562 58.256 58.100 -0.677 0.000 1.325 472 Y CB -0.455 37.699 38.460 -0.511 0.000 1.007 472 Y HN 0.350 nan 8.280 nan 0.000 0.542 473 E N -0.015 119.997 120.200 -0.312 0.000 2.434 473 E HA 0.317 4.666 4.350 -0.002 0.000 0.207 473 E C 1.611 178.073 176.600 -0.231 0.000 0.929 473 E CA 0.539 56.840 56.400 -0.164 0.000 1.001 473 E CB -0.057 29.528 29.700 -0.193 0.000 1.016 473 E HN 0.350 nan 8.360 nan 0.000 0.502 474 A N 1.314 124.012 122.820 -0.203 0.000 2.308 474 A HA 0.168 4.487 4.320 -0.002 0.000 0.217 474 A C 0.410 177.893 177.584 -0.168 0.000 1.216 474 A CA -0.541 51.384 52.037 -0.187 0.000 0.864 474 A CB -0.742 18.179 19.000 -0.131 0.000 0.902 474 A HN 0.396 nan 8.150 nan 0.000 0.499 475 Y N -0.546 119.695 120.300 -0.097 0.000 2.683 475 Y HA 0.275 4.824 4.550 -0.001 0.000 0.340 475 Y C 1.270 177.156 175.900 -0.023 0.000 1.245 475 Y CA -0.063 58.031 58.100 -0.010 0.000 1.485 475 Y CB 0.204 38.717 38.460 0.088 0.000 1.328 475 Y HN 0.098 nan 8.280 nan 0.000 0.603 476 S N -0.253 115.514 115.700 0.111 0.000 2.486 476 S HA 0.181 4.650 4.470 -0.002 0.000 0.220 476 S C -0.296 174.160 174.600 -0.240 0.000 1.011 476 S CA 0.375 58.523 58.200 -0.087 0.000 0.921 476 S CB -0.399 62.858 63.200 0.096 0.000 0.785 476 S HN 0.851 nan 8.310 nan 0.000 0.517 477 H N 0.671 119.856 119.070 0.191 0.000 3.016 477 H HA 0.690 5.245 4.556 -0.002 0.000 0.362 477 H C -0.590 175.058 175.328 0.534 0.000 1.233 477 H CA -0.942 55.283 56.048 0.294 0.000 1.124 477 H CB 1.478 31.366 29.762 0.211 0.000 1.850 477 H HN 0.360 nan 8.280 nan 0.000 0.549 478 R N 1.529 122.414 120.500 0.642 0.000 2.750 478 R HA 0.536 4.875 4.340 -0.002 0.000 0.281 478 R C -1.311 175.136 176.300 0.245 0.000 0.972 478 R CA -1.185 55.197 56.100 0.471 0.000 0.912 478 R CB 1.639 32.143 30.300 0.340 0.000 1.187 478 R HN 0.413 nan 8.270 nan 0.000 0.464 479 L N 2.544 123.587 121.223 -0.299 0.000 2.540 479 L HA 0.033 4.372 4.340 -0.002 0.000 0.276 479 L C 0.357 176.920 176.870 -0.512 0.000 1.212 479 L CA 0.619 54.876 54.840 -0.972 0.000 0.893 479 L CB 0.436 41.798 42.059 -1.162 0.000 1.138 479 L HN 0.914 nan 8.230 nan 0.000 0.491 480 N N 2.924 121.328 118.700 -0.492 0.000 2.571 480 N HA 0.069 4.808 4.740 -0.002 0.000 0.195 480 N C -1.036 174.367 175.510 -0.178 0.000 1.040 480 N CA 0.513 53.390 53.050 -0.289 0.000 0.890 480 N CB 0.237 38.578 38.487 -0.244 0.000 1.233 480 N HN 0.614 nan 8.380 nan 0.000 0.435 481 Y N -1.011 119.045 120.300 -0.406 0.000 2.656 481 Y HA 0.519 5.068 4.550 -0.002 0.000 0.334 481 Y C -1.575 174.191 175.900 -0.222 0.000 1.179 481 Y CA -0.970 56.974 58.100 -0.259 0.000 1.050 481 Y CB 1.567 39.917 38.460 -0.183 0.000 1.308 481 Y HN -0.269 nan 8.280 nan 0.000 0.456 482 V N 2.997 122.746 119.914 -0.275 0.000 2.525 482 V HA 0.561 4.680 4.120 -0.002 0.000 0.299 482 V C -0.406 175.648 176.094 -0.067 0.000 1.034 482 V CA -0.425 61.807 62.300 -0.113 0.000 0.863 482 V CB 1.481 33.148 31.823 -0.259 0.000 0.999 482 V HN 0.840 nan 8.190 nan 0.000 0.423 483 T N 1.154 115.724 114.554 0.027 0.000 2.919 483 T HA 0.908 5.257 4.350 -0.002 0.000 0.282 483 T C -1.001 173.763 174.700 0.107 0.000 1.020 483 T CA -0.811 61.155 62.100 -0.223 0.000 0.994 483 T CB 2.456 71.401 68.868 0.129 0.000 1.180 483 T HN 0.597 nan 8.240 nan 0.000 0.566 484 F N 0.263 120.206 119.950 -0.012 0.000 2.690 484 F HA 0.563 5.089 4.527 -0.002 0.000 0.311 484 F C -1.993 173.902 175.800 0.159 0.000 1.111 484 F CA -1.287 56.802 58.000 0.148 0.000 1.003 484 F CB 1.291 40.410 39.000 0.198 0.000 1.283 484 F HN 0.889 nan 8.300 nan 0.000 0.442 485 I N 2.535 122.778 120.570 -0.544 0.000 2.646 485 I HA 0.699 4.868 4.170 -0.002 0.000 0.299 485 I C -0.807 174.839 176.117 -0.785 0.000 1.036 485 I CA -0.994 59.994 61.300 -0.520 0.000 1.074 485 I CB 1.806 39.495 38.000 -0.518 0.000 1.258 485 I HN 0.446 nan 8.210 nan 0.000 0.430 486 R N 3.433 123.782 120.500 -0.251 0.000 2.404 486 R HA 0.234 4.573 4.340 -0.002 0.000 0.291 486 R C -0.282 175.994 176.300 -0.041 0.000 1.025 486 R CA -0.606 55.473 56.100 -0.035 0.000 0.991 486 R CB 0.714 31.109 30.300 0.158 0.000 1.053 486 R HN 0.938 nan 8.270 nan 0.000 0.479 487 N N 2.162 120.882 118.700 0.034 0.000 2.586 487 N HA -0.131 4.608 4.740 -0.002 0.000 0.282 487 N C -2.370 173.181 175.510 0.068 0.000 1.171 487 N CA 0.079 53.182 53.050 0.089 0.000 0.733 487 N CB -0.264 38.291 38.487 0.113 0.000 0.910 487 N HN 0.390 nan 8.380 nan 0.000 0.548 488 P HA 0.130 nan 4.420 nan 0.000 0.268 488 P C -0.876 176.413 177.300 -0.018 0.000 1.204 488 P CA 0.208 63.383 63.100 0.125 0.000 0.768 488 P CB 0.566 32.349 31.700 0.138 0.000 0.842 489 D N 2.427 122.846 120.400 0.032 0.000 2.374 489 D HA 0.213 4.852 4.640 -0.002 0.000 0.240 489 D C -0.318 175.825 176.300 -0.262 0.000 1.229 489 D CA 0.130 54.072 54.000 -0.097 0.000 0.895 489 D CB 0.628 41.594 40.800 0.278 0.000 1.046 489 D HN 0.044 nan 8.370 nan 0.000 0.498 490 V N 5.293 124.800 119.914 -0.679 0.000 2.462 490 V HA 0.274 4.393 4.120 -0.002 0.000 0.288 490 V C -2.276 173.488 176.094 -0.550 0.000 1.020 490 V CA -1.486 60.456 62.300 -0.597 0.000 0.857 490 V CB 2.283 33.673 31.823 -0.722 0.000 1.013 490 V HN 0.312 nan 8.190 nan 0.000 0.431 491 P HA 0.530 nan 4.420 nan 0.000 0.281 491 P C -1.032 175.914 177.300 -0.589 0.000 1.264 491 P CA -0.571 62.303 63.100 -0.376 0.000 0.824 491 P CB 2.281 33.545 31.700 -0.727 0.000 1.092 492 V N 2.135 121.792 119.914 -0.429 0.000 2.638 492 V HA 0.376 4.495 4.120 -0.002 0.000 0.306 492 V C -0.303 175.827 176.094 0.060 0.000 1.052 492 V CA -0.536 61.538 62.300 -0.375 0.000 0.885 492 V CB 1.265 32.777 31.823 -0.518 0.000 0.999 492 V HN 0.406 nan 8.190 nan 0.000 0.424 493 F N 3.404 123.324 119.950 -0.051 0.000 2.404 493 F HA 0.532 5.058 4.527 -0.002 0.000 0.345 493 F C 0.892 176.662 175.800 -0.050 0.000 1.110 493 F CA -0.567 57.377 58.000 -0.093 0.000 1.130 493 F CB 1.919 40.890 39.000 -0.048 0.000 1.129 493 F HN 0.561 nan 8.300 nan 0.000 0.500 494 S N 2.681 118.301 115.700 -0.133 0.000 2.638 494 S HA 0.729 5.198 4.470 -0.002 0.000 0.298 494 S C -1.503 172.855 174.600 -0.403 0.000 1.111 494 S CA -0.591 57.400 58.200 -0.348 0.000 1.027 494 S CB 1.719 64.464 63.200 -0.759 0.000 1.064 494 S HN 0.599 nan 8.310 nan 0.000 0.525 495 W N -0.203 121.011 121.300 -0.143 0.000 3.167 495 W HA 0.570 5.229 4.660 -0.001 0.000 0.324 495 W C -0.639 175.951 176.519 0.119 0.000 1.230 495 W CA -0.481 56.877 57.345 0.023 0.000 1.184 495 W CB 1.704 31.211 29.460 0.078 0.000 1.414 495 W HN 0.943 nan 8.180 nan 0.000 0.551 496 T N -2.145 112.655 114.554 0.410 0.000 2.908 496 T HA 0.408 4.757 4.350 -0.002 0.000 0.290 496 T C -0.843 174.042 174.700 0.309 0.000 1.034 496 T CA -0.710 61.596 62.100 0.344 0.000 1.010 496 T CB 1.901 70.864 68.868 0.159 0.000 1.068 496 T HN 0.526 nan 8.240 nan 0.000 0.481 497 H N 1.066 120.182 119.070 0.077 0.000 2.652 497 H HA 0.273 4.828 4.556 -0.002 0.000 0.349 497 H C 1.306 176.616 175.328 -0.030 0.000 1.099 497 H CA -0.336 55.565 56.048 -0.244 0.000 1.417 497 H CB 1.504 31.153 29.762 -0.189 0.000 1.457 497 H HN 0.750 nan 8.280 nan 0.000 0.568 498 R N 2.048 122.200 120.500 -0.580 0.000 2.117 498 R HA -0.180 4.159 4.340 -0.002 0.000 0.243 498 R C 2.271 178.559 176.300 -0.021 0.000 1.143 498 R CA 2.102 58.053 56.100 -0.248 0.000 0.968 498 R CB -0.585 29.449 30.300 -0.444 0.000 0.863 498 R HN 0.661 nan 8.270 nan 0.000 0.444 499 S N -0.902 114.877 115.700 0.132 0.000 2.474 499 S HA 0.076 4.545 4.470 -0.002 0.000 0.235 499 S C 0.842 175.517 174.600 0.124 0.000 0.997 499 S CA 0.372 58.679 58.200 0.178 0.000 0.949 499 S CB -0.209 63.149 63.200 0.263 0.000 0.766 499 S HN 0.376 nan 8.310 nan 0.000 0.517 500 A N 3.164 126.070 122.820 0.145 0.000 2.310 500 A HA 0.495 4.814 4.320 -0.002 0.000 0.300 500 A C 0.141 177.850 177.584 0.208 0.000 1.269 500 A CA -0.687 51.381 52.037 0.052 0.000 0.909 500 A CB 0.021 18.978 19.000 -0.072 0.000 1.144 500 A HN 0.592 nan 8.150 nan 0.000 0.540 501 D N 1.821 122.313 120.400 0.153 0.000 2.387 501 D HA 0.183 4.823 4.640 -0.002 0.000 0.251 501 D C 0.748 177.216 176.300 0.280 0.000 1.141 501 D CA -0.680 53.433 54.000 0.188 0.000 0.987 501 D CB 0.632 41.492 40.800 0.099 0.000 1.116 501 D HN 0.418 nan 8.370 nan 0.000 0.491 502 R N -1.159 119.386 120.500 0.076 0.000 2.275 502 R HA 0.034 4.373 4.340 -0.002 0.000 0.199 502 R C 1.052 177.325 176.300 -0.046 0.000 0.989 502 R CA 1.216 57.215 56.100 -0.169 0.000 1.016 502 R CB -0.021 30.004 30.300 -0.459 0.000 0.918 502 R HN 0.737 nan 8.270 nan 0.000 0.473 503 T N -3.671 110.877 114.554 -0.010 0.000 2.959 503 T HA 0.103 4.452 4.350 -0.002 0.000 0.254 503 T C 0.289 174.965 174.700 -0.039 0.000 1.003 503 T CA -0.482 61.594 62.100 -0.040 0.000 0.950 503 T CB 0.251 69.073 68.868 -0.076 0.000 1.090 503 T HN -0.016 nan 8.240 nan 0.000 0.503 504 N N 2.059 120.748 118.700 -0.018 0.000 2.714 504 N HA -0.114 4.625 4.740 -0.002 0.000 0.253 504 N C -0.707 174.719 175.510 -0.139 0.000 1.024 504 N CA 0.845 53.866 53.050 -0.050 0.000 0.726 504 N CB -1.893 36.578 38.487 -0.028 0.000 0.908 504 N HN 0.518 nan 8.380 nan 0.000 0.542 505 T N 0.173 114.610 114.554 -0.194 0.000 2.870 505 T HA 0.285 4.634 4.350 -0.002 0.000 0.300 505 T C 0.792 175.170 174.700 -0.536 0.000 0.989 505 T CA -0.190 61.681 62.100 -0.382 0.000 1.139 505 T CB 1.257 69.852 68.868 -0.455 0.000 0.920 505 T HN -0.005 nan 8.240 nan 0.000 0.537 506 V N 5.162 124.771 119.914 -0.508 0.000 2.370 506 V HA 0.335 4.454 4.120 -0.002 0.000 0.279 506 V C -0.674 175.187 176.094 -0.389 0.000 1.029 506 V CA -0.854 61.197 62.300 -0.415 0.000 0.870 506 V CB 0.249 31.792 31.823 -0.466 0.000 0.984 506 V HN 0.748 nan 8.190 nan 0.000 0.451 507 Y N 2.173 122.507 120.300 0.056 0.000 2.320 507 Y HA 0.292 4.841 4.550 -0.001 0.000 0.324 507 Y C 1.589 177.620 175.900 0.219 0.000 1.190 507 Y CA -0.403 57.761 58.100 0.107 0.000 1.215 507 Y CB 1.396 39.905 38.460 0.082 0.000 1.221 507 Y HN 0.673 nan 8.280 nan 0.000 0.486 508 S N -1.225 114.676 115.700 0.335 0.000 2.524 508 S HA -0.072 4.397 4.470 -0.002 0.000 0.216 508 S C 0.459 175.147 174.600 0.146 0.000 0.987 508 S CA 0.470 58.814 58.200 0.239 0.000 0.909 508 S CB -0.135 63.149 63.200 0.140 0.000 0.781 508 S HN 0.800 nan 8.310 nan 0.000 0.521 509 D N 0.560 121.063 120.400 0.172 0.000 2.479 509 D HA 0.299 4.938 4.640 -0.002 0.000 0.218 509 D C -0.119 176.231 176.300 0.084 0.000 1.177 509 D CA -0.243 53.813 54.000 0.094 0.000 0.830 509 D CB 0.059 40.896 40.800 0.061 0.000 1.014 509 D HN 0.293 nan 8.370 nan 0.000 0.503 510 K N -0.018 120.467 120.400 0.142 0.000 2.532 510 K HA 0.475 4.794 4.320 -0.002 0.000 0.265 510 K C -0.630 176.079 176.600 0.180 0.000 0.948 510 K CA -0.771 55.579 56.287 0.104 0.000 0.842 510 K CB 2.530 35.024 32.500 -0.010 0.000 1.392 510 K HN -0.134 nan 8.250 nan 0.000 0.436 511 I N 2.169 122.834 120.570 0.157 0.000 2.505 511 I HA 0.023 4.192 4.170 -0.002 0.000 0.287 511 I C -0.209 176.039 176.117 0.219 0.000 1.104 511 I CA 0.417 61.833 61.300 0.193 0.000 1.387 511 I CB 0.488 38.607 38.000 0.199 0.000 1.404 511 I HN 0.458 nan 8.210 nan 0.000 0.528 512 T N 6.914 121.615 114.554 0.246 0.000 2.743 512 T HA 0.251 4.600 4.350 -0.002 0.000 0.292 512 T C -0.152 174.669 174.700 0.200 0.000 0.972 512 T CA -0.617 61.635 62.100 0.253 0.000 0.967 512 T CB 0.619 69.629 68.868 0.236 0.000 0.926 512 T HN 0.479 nan 8.240 nan 0.000 0.459 513 Q N 3.063 122.972 119.800 0.182 0.000 2.274 513 Q HA 0.439 4.778 4.340 -0.002 0.000 0.256 513 Q C -0.490 175.575 176.000 0.107 0.000 0.927 513 Q CA -0.570 55.329 55.803 0.160 0.000 0.939 513 Q CB 1.283 30.107 28.738 0.144 0.000 1.201 513 Q HN 0.491 nan 8.270 nan 0.000 0.426 514 I N 4.319 124.950 120.570 0.101 0.000 2.466 514 I HA 0.295 4.464 4.170 -0.002 0.000 0.279 514 I C -2.439 173.709 176.117 0.052 0.000 1.033 514 I CA -2.636 58.698 61.300 0.057 0.000 1.123 514 I CB 0.984 39.020 38.000 0.061 0.000 1.237 514 I HN 0.249 nan 8.210 nan 0.000 0.460 515 P HA -0.029 nan 4.420 nan 0.000 0.264 515 P C 1.415 178.727 177.300 0.020 0.000 1.183 515 P CA 0.073 63.173 63.100 0.000 0.000 0.763 515 P CB 0.803 32.465 31.700 -0.064 0.000 0.807 516 V N 2.221 122.168 119.914 0.054 0.000 2.970 516 V HA -0.131 3.988 4.120 -0.002 0.000 0.260 516 V C 1.842 177.971 176.094 0.059 0.000 1.100 516 V CA 1.253 63.597 62.300 0.074 0.000 1.122 516 V CB -1.186 30.705 31.823 0.113 0.000 0.721 516 V HN 0.356 nan 8.190 nan 0.000 0.483 517 V N 0.749 120.684 119.914 0.036 0.000 3.026 517 V HA -0.116 4.003 4.120 -0.002 0.000 0.265 517 V C 2.202 178.349 176.094 0.089 0.000 1.121 517 V CA 1.789 64.115 62.300 0.043 0.000 1.142 517 V CB -0.772 31.063 31.823 0.019 0.000 0.730 517 V HN 0.651 nan 8.190 nan 0.000 0.503 518 K N 0.754 121.185 120.400 0.051 0.000 2.589 518 K HA 0.303 4.622 4.320 -0.002 0.000 0.204 518 K C 0.673 177.338 176.600 0.108 0.000 1.029 518 K CA 0.236 56.569 56.287 0.077 0.000 1.177 518 K CB 0.091 32.563 32.500 -0.047 0.000 0.902 518 K HN 0.541 nan 8.250 nan 0.000 0.501 519 A N 1.037 123.918 122.820 0.102 0.000 2.327 519 A HA 0.089 4.409 4.320 -0.002 0.000 0.255 519 A C 1.244 178.894 177.584 0.110 0.000 1.099 519 A CA -0.079 52.016 52.037 0.097 0.000 0.801 519 A CB 0.389 19.442 19.000 0.088 0.000 1.062 519 A HN 0.295 nan 8.150 nan 0.000 0.496 520 S N -1.006 114.751 115.700 0.095 0.000 2.524 520 S HA 0.243 4.712 4.470 -0.002 0.000 0.216 520 S C 0.119 174.768 174.600 0.082 0.000 0.987 520 S CA 0.695 58.952 58.200 0.095 0.000 0.909 520 S CB -0.455 62.793 63.200 0.079 0.000 0.781 520 S HN 0.929 nan 8.310 nan 0.000 0.521 521 D N -1.769 118.676 120.400 0.075 0.000 2.970 521 D HA 0.579 5.218 4.640 -0.002 0.000 0.344 521 D C 0.344 176.681 176.300 0.062 0.000 1.365 521 D CA 0.025 54.063 54.000 0.064 0.000 0.910 521 D CB 0.232 41.065 40.800 0.055 0.000 1.445 521 D HN 0.711 nan 8.370 nan 0.000 0.532 522 G N -0.926 107.906 108.800 0.054 0.000 2.615 522 G HA2 0.073 4.032 3.960 -0.002 0.000 0.218 522 G HA3 0.073 4.032 3.960 -0.002 0.000 0.218 522 G C -2.586 172.337 174.900 0.037 0.000 1.339 522 G CA -0.437 44.696 45.100 0.055 0.000 0.884 522 G HN 0.739 nan 8.290 nan 0.000 0.559 523 P HA 0.387 nan 4.420 nan 0.000 0.268 523 P C -0.010 177.264 177.300 -0.043 0.000 1.204 523 P CA 0.113 63.197 63.100 -0.027 0.000 0.768 523 P CB 0.548 32.195 31.700 -0.088 0.000 0.842 524 K N 3.587 123.960 120.400 -0.045 0.000 2.107 524 K HA 0.369 4.688 4.320 -0.002 0.000 0.251 524 K C -2.161 174.384 176.600 -0.092 0.000 1.012 524 K CA -1.718 54.542 56.287 -0.045 0.000 0.920 524 K CB -0.437 32.053 32.500 -0.018 0.000 1.033 524 K HN 0.329 nan 8.250 nan 0.000 0.478 525 P HA -0.085 nan 4.420 nan 0.000 0.266 525 P C -0.493 176.742 177.300 -0.108 0.000 1.193 525 P CA 0.011 63.046 63.100 -0.108 0.000 0.770 525 P CB 0.663 32.299 31.700 -0.106 0.000 0.836 526 S N 1.404 117.034 115.700 -0.118 0.000 2.681 526 S HA 0.553 5.022 4.470 -0.002 0.000 0.270 526 S C 0.196 174.721 174.600 -0.126 0.000 1.209 526 S CA -0.496 57.638 58.200 -0.110 0.000 0.988 526 S CB 0.601 63.731 63.200 -0.115 0.000 1.006 526 S HN 0.438 nan 8.310 nan 0.000 0.558 527 A N 2.516 125.270 122.820 -0.111 0.000 2.981 527 A HA 0.457 4.776 4.320 -0.002 0.000 0.280 527 A C 0.202 177.622 177.584 -0.272 0.000 1.743 527 A CA -0.542 51.420 52.037 -0.124 0.000 1.430 527 A CB -1.995 16.978 19.000 -0.045 0.000 1.085 527 A HN 0.934 nan 8.150 nan 0.000 0.597 528 N N -1.092 117.325 118.700 -0.470 0.000 3.243 528 N HA 0.420 5.159 4.740 -0.002 0.000 0.280 528 N C -0.828 174.099 175.510 -0.972 0.000 1.545 528 N CA -0.780 51.610 53.050 -1.100 0.000 0.854 528 N CB 0.728 38.182 38.487 -1.720 0.000 1.612 528 N HN -0.082 nan 8.380 nan 0.000 0.577 529 E N 0.058 119.359 120.200 -1.498 0.000 2.989 529 E HA 0.229 4.578 4.350 -0.002 0.000 0.207 529 E C 0.366 176.648 176.600 -0.530 0.000 0.989 529 E CA -0.224 55.659 56.400 -0.861 0.000 1.186 529 E CB 0.371 29.641 29.700 -0.717 0.000 1.141 529 E HN 0.443 nan 8.360 nan 0.000 0.454 530 V N 0.238 119.952 119.914 -0.334 0.000 2.490 530 V HA -0.184 3.935 4.120 -0.002 0.000 0.250 530 V C 2.312 178.411 176.094 0.008 0.000 1.061 530 V CA 2.222 64.528 62.300 0.010 0.000 1.064 530 V CB -0.675 31.059 31.823 -0.149 0.000 0.670 530 V HN 0.471 nan 8.190 nan 0.000 0.461 531 G N -0.922 107.801 108.800 -0.128 0.000 2.549 531 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.222 531 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.222 531 G C 1.162 176.038 174.900 -0.040 0.000 1.100 531 G CA 1.206 46.250 45.100 -0.094 0.000 0.739 531 G HN 0.671 nan 8.290 nan 0.000 0.577 532 H N -1.838 117.203 119.070 -0.048 0.000 2.422 532 H HA -0.093 4.462 4.556 -0.002 0.000 0.298 532 H C 1.990 177.176 175.328 -0.236 0.000 1.098 532 H CA 1.217 57.154 56.048 -0.184 0.000 1.315 532 H CB -0.037 29.598 29.762 -0.212 0.000 1.382 532 H HN 0.522 nan 8.280 nan 0.000 0.523 533 Y N -0.229 120.079 120.300 0.012 0.000 2.519 533 Y HA 0.022 4.571 4.550 -0.002 0.000 0.287 533 Y C 1.595 177.368 175.900 -0.211 0.000 1.128 533 Y CA 0.484 58.540 58.100 -0.074 0.000 1.282 533 Y CB 0.527 38.945 38.460 -0.070 0.000 1.027 533 Y HN 0.117 nan 8.280 nan 0.000 0.551 534 L N -2.365 118.808 121.223 -0.083 0.000 2.817 534 L HA 0.400 4.740 4.340 -0.002 0.000 0.248 534 L C 1.539 178.331 176.870 -0.131 0.000 1.133 534 L CA 0.542 55.280 54.840 -0.169 0.000 0.935 534 L CB 0.472 42.408 42.059 -0.205 0.000 1.266 534 L HN 0.187 nan 8.230 nan 0.000 0.535 535 G N 0.315 109.046 108.800 -0.115 0.000 2.157 535 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.248 535 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.248 535 G C 0.406 175.266 174.900 -0.066 0.000 0.979 535 G CA -0.041 44.992 45.100 -0.111 0.000 0.650 535 G HN 0.783 nan 8.290 nan 0.000 0.529 536 G N -1.308 107.461 108.800 -0.052 0.000 2.320 536 G HA2 0.471 4.430 3.960 -0.002 0.000 0.297 536 G HA3 0.471 4.430 3.960 -0.002 0.000 0.297 536 G C -1.762 173.111 174.900 -0.045 0.000 1.344 536 G CA -0.079 45.005 45.100 -0.027 0.000 0.851 536 G HN 0.269 nan 8.290 nan 0.000 0.567 537 D N 1.913 122.286 120.400 -0.046 0.000 2.351 537 D HA 0.436 5.075 4.640 -0.002 0.000 0.251 537 D C -1.711 174.571 176.300 -0.030 0.000 1.137 537 D CA -0.398 53.566 54.000 -0.061 0.000 0.879 537 D CB 1.871 42.616 40.800 -0.091 0.000 1.181 537 D HN 0.200 nan 8.370 nan 0.000 0.448 538 P HA 0.270 nan 4.420 nan 0.000 0.278 538 P C -0.362 176.955 177.300 0.029 0.000 1.266 538 P CA -0.632 62.505 63.100 0.061 0.000 0.807 538 P CB 1.263 33.068 31.700 0.175 0.000 1.094 539 I N 0.832 121.409 120.570 0.013 0.000 2.359 539 I HA 0.234 4.403 4.170 -0.002 0.000 0.294 539 I C 0.810 176.761 176.117 -0.276 0.000 0.987 539 I CA -0.234 60.978 61.300 -0.147 0.000 1.225 539 I CB 0.682 38.603 38.000 -0.133 0.000 1.366 539 I HN 0.403 nan 8.210 nan 0.000 0.466 540 S N 5.721 121.121 115.700 -0.499 0.000 2.568 540 S HA 0.814 5.283 4.470 -0.002 0.000 0.302 540 S C -0.897 173.198 174.600 -0.841 0.000 1.082 540 S CA -0.702 57.116 58.200 -0.637 0.000 1.009 540 S CB 1.968 64.681 63.200 -0.811 0.000 1.069 540 S HN 0.261 nan 8.310 nan 0.000 0.500 541 F N 0.793 120.621 119.950 -0.204 0.000 2.536 541 F HA 0.475 5.001 4.527 -0.002 0.000 0.322 541 F C 0.752 176.573 175.800 0.035 0.000 1.144 541 F CA -0.864 57.112 58.000 -0.040 0.000 0.924 541 F CB 1.661 40.706 39.000 0.075 0.000 1.181 541 F HN 0.580 nan 8.300 nan 0.000 0.438 542 N N 0.275 119.085 118.700 0.182 0.000 2.373 542 N HA 0.052 4.791 4.740 -0.002 0.000 0.181 542 N C -0.115 175.526 175.510 0.217 0.000 1.082 542 N CA 0.253 53.418 53.050 0.193 0.000 0.885 542 N CB 0.456 38.986 38.487 0.071 0.000 0.977 542 N HN 0.565 nan 8.380 nan 0.000 0.462 543 S N -1.703 114.041 115.700 0.074 0.000 2.688 543 S HA 0.430 4.899 4.470 -0.002 0.000 0.275 543 S C -0.718 173.641 174.600 -0.403 0.000 1.175 543 S CA -1.029 56.977 58.200 -0.324 0.000 0.818 543 S CB 1.051 64.146 63.200 -0.175 0.000 1.157 543 S HN -0.091 nan 8.310 nan 0.000 0.482 544 S N 0.324 115.671 115.700 -0.589 0.000 2.593 544 S HA 0.509 4.978 4.470 -0.002 0.000 0.300 544 S C 0.524 175.040 174.600 -0.140 0.000 1.267 544 S CA 0.434 58.408 58.200 -0.376 0.000 1.065 544 S CB -0.334 62.698 63.200 -0.280 0.000 0.807 544 S HN 1.334 nan 8.310 nan 0.000 0.499 545 G N 1.362 110.066 108.800 -0.161 0.000 2.488 545 G HA2 0.569 4.528 3.960 -0.002 0.000 0.301 545 G HA3 0.569 4.528 3.960 -0.002 0.000 0.301 545 G C -1.559 173.230 174.900 -0.184 0.000 1.339 545 G CA -0.666 44.424 45.100 -0.017 0.000 0.803 545 G HN 0.627 nan 8.290 nan 0.000 0.482 546 S N -0.501 115.245 115.700 0.077 0.000 2.548 546 S HA 0.747 5.216 4.470 -0.002 0.000 0.286 546 S C 0.473 175.262 174.600 0.315 0.000 1.098 546 S CA -0.108 58.133 58.200 0.068 0.000 0.930 546 S CB 1.671 64.900 63.200 0.048 0.000 1.070 546 S HN 1.309 nan 8.310 nan 0.000 0.480 547 T N 0.595 115.332 114.554 0.306 0.000 2.724 547 T HA 0.420 4.769 4.350 -0.002 0.000 0.324 547 T C 0.949 175.742 174.700 0.154 0.000 1.071 547 T CA -0.179 62.083 62.100 0.270 0.000 1.061 547 T CB -0.153 68.842 68.868 0.211 0.000 0.990 547 T HN 0.675 nan 8.240 nan 0.000 0.543 548 G N -0.403 108.468 108.800 0.118 0.000 2.684 548 G HA2 0.434 4.393 3.960 -0.002 0.000 0.255 548 G HA3 0.434 4.393 3.960 -0.002 0.000 0.255 548 G C -0.348 174.599 174.900 0.079 0.000 1.219 548 G CA -0.892 44.260 45.100 0.087 0.000 0.901 548 G HN 0.875 nan 8.290 nan 0.000 0.548 549 V N 0.846 120.799 119.914 0.065 0.000 2.470 549 V HA 0.115 4.234 4.120 -0.002 0.000 0.276 549 V C 0.492 176.624 176.094 0.063 0.000 1.040 549 V CA 0.065 62.400 62.300 0.058 0.000 1.008 549 V CB 0.603 32.454 31.823 0.047 0.000 0.990 549 V HN 0.399 nan 8.190 nan 0.000 0.477 550 I N 5.954 126.563 120.570 0.065 0.000 2.308 550 I HA 0.312 4.481 4.170 -0.002 0.000 0.293 550 I C 0.508 176.653 176.117 0.047 0.000 1.078 550 I CA -0.483 60.855 61.300 0.063 0.000 1.292 550 I CB 0.466 38.507 38.000 0.069 0.000 1.423 550 I HN 0.490 nan 8.210 nan 0.000 0.493 551 R N 6.239 126.764 120.500 0.042 0.000 2.347 551 R HA 0.549 4.888 4.340 -0.002 0.000 0.304 551 R C -0.768 175.524 176.300 -0.012 0.000 1.072 551 R CA 0.102 56.214 56.100 0.019 0.000 0.980 551 R CB 0.348 30.666 30.300 0.029 0.000 0.986 551 R HN 0.539 nan 8.270 nan 0.000 0.448 552 L N 1.722 122.909 121.223 -0.060 0.000 2.323 552 L HA 0.505 4.844 4.340 -0.002 0.000 0.265 552 L C 0.003 176.771 176.870 -0.171 0.000 1.012 552 L CA -0.858 53.899 54.840 -0.138 0.000 0.820 552 L CB 1.948 43.865 42.059 -0.237 0.000 1.334 552 L HN 0.501 nan 8.230 nan 0.000 0.427 553 N N 1.991 120.566 118.700 -0.208 0.000 2.479 553 N HA 0.377 5.116 4.740 -0.002 0.000 0.261 553 N C -1.227 174.116 175.510 -0.278 0.000 0.979 553 N CA -0.509 52.419 53.050 -0.203 0.000 0.930 553 N CB 1.606 39.998 38.487 -0.158 0.000 1.172 553 N HN 0.325 nan 8.380 nan 0.000 0.499 554 I N 2.876 123.282 120.570 -0.274 0.000 2.325 554 I HA 0.107 4.276 4.170 -0.002 0.000 0.291 554 I C 1.462 177.489 176.117 -0.149 0.000 1.019 554 I CA -0.342 60.781 61.300 -0.296 0.000 1.302 554 I CB 0.852 38.653 38.000 -0.333 0.000 1.401 554 I HN 0.380 nan 8.210 nan 0.000 0.485 555 N N 2.955 121.577 118.700 -0.129 0.000 2.171 555 N HA -0.054 4.686 4.740 -0.002 0.000 0.184 555 N C 0.742 176.256 175.510 0.007 0.000 1.021 555 N CA 0.934 53.946 53.050 -0.063 0.000 0.854 555 N CB 0.458 38.911 38.487 -0.056 0.000 0.994 555 N HN 0.591 nan 8.380 nan 0.000 0.426 556 S N -1.419 114.310 115.700 0.050 0.000 3.331 556 S HA 0.439 4.908 4.470 -0.002 0.000 0.316 556 S C -2.752 171.893 174.600 0.074 0.000 1.104 556 S CA -0.767 57.473 58.200 0.066 0.000 0.977 556 S CB 0.720 63.972 63.200 0.086 0.000 1.370 556 S HN -0.003 nan 8.310 nan 0.000 0.731 557 P HA 0.061 nan 4.420 nan 0.000 0.256 557 P C 0.600 177.959 177.300 0.098 0.000 1.173 557 P CA 0.410 63.546 63.100 0.060 0.000 0.768 557 P CB 0.003 31.725 31.700 0.036 0.000 0.758 558 L N 2.890 124.174 121.223 0.101 0.000 2.189 558 L HA -0.234 4.105 4.340 -0.002 0.000 0.214 558 L C 2.417 179.369 176.870 0.137 0.000 1.097 558 L CA 2.168 57.093 54.840 0.142 0.000 0.764 558 L CB -0.663 41.463 42.059 0.112 0.000 0.900 558 L HN 0.472 nan 8.230 nan 0.000 0.436 559 S N -1.414 114.335 115.700 0.082 0.000 2.515 559 S HA -0.153 4.316 4.470 -0.002 0.000 0.231 559 S C 0.992 175.603 174.600 0.019 0.000 0.987 559 S CA -0.056 58.173 58.200 0.048 0.000 0.936 559 S CB -0.271 62.944 63.200 0.026 0.000 0.766 559 S HN 0.367 nan 8.310 nan 0.000 0.528 560 Q N 2.922 122.737 119.800 0.026 0.000 2.274 560 Q HA 0.163 4.502 4.340 -0.002 0.000 0.280 560 Q C -0.524 175.377 176.000 -0.165 0.000 1.047 560 Q CA 0.350 56.096 55.803 -0.095 0.000 0.907 560 Q CB 0.472 29.151 28.738 -0.099 0.000 1.171 560 Q HN 0.282 nan 8.270 nan 0.000 0.381 561 K N 3.844 124.072 120.400 -0.287 0.000 2.218 561 K HA 0.254 4.573 4.320 -0.002 0.000 0.276 561 K C -0.926 175.317 176.600 -0.595 0.000 1.022 561 K CA -0.265 55.832 56.287 -0.317 0.000 0.946 561 K CB 0.815 33.188 32.500 -0.212 0.000 1.000 561 K HN 0.589 nan 8.250 nan 0.000 0.468 562 Y N 0.562 120.577 120.300 -0.476 0.000 2.524 562 Y HA 0.300 4.849 4.550 -0.002 0.000 0.347 562 Y C 0.175 175.755 175.900 -0.534 0.000 1.005 562 Y CA -1.130 56.684 58.100 -0.477 0.000 1.025 562 Y CB 1.893 40.014 38.460 -0.564 0.000 1.275 562 Y HN 0.502 nan 8.280 nan 0.000 0.460 563 R N 0.828 121.290 120.500 -0.064 0.000 2.720 563 R HA 0.906 5.245 4.340 -0.002 0.000 0.272 563 R C -1.457 174.952 176.300 0.181 0.000 0.991 563 R CA -1.007 55.125 56.100 0.054 0.000 1.010 563 R CB 1.332 31.685 30.300 0.088 0.000 1.141 563 R HN 0.372 nan 8.270 nan 0.000 0.494 564 V N -0.364 119.747 119.914 0.330 0.000 2.667 564 V HA 0.688 4.807 4.120 -0.002 0.000 0.308 564 V C -0.234 176.058 176.094 0.330 0.000 1.048 564 V CA -1.237 61.274 62.300 0.352 0.000 0.928 564 V CB 1.307 33.378 31.823 0.413 0.000 1.004 564 V HN 0.989 nan 8.190 nan 0.000 0.444 565 R N 2.023 122.665 120.500 0.235 0.000 2.725 565 R HA 0.862 5.201 4.340 -0.002 0.000 0.277 565 R C -2.059 174.437 176.300 0.326 0.000 0.987 565 R CA -0.870 55.350 56.100 0.202 0.000 0.901 565 R CB 2.113 32.391 30.300 -0.036 0.000 1.207 565 R HN 0.522 nan 8.270 nan 0.000 0.463 566 I N 1.558 122.339 120.570 0.352 0.000 2.418 566 I HA 0.388 4.557 4.170 -0.002 0.000 0.287 566 I C -0.022 176.316 176.117 0.369 0.000 1.008 566 I CA -0.678 60.819 61.300 0.329 0.000 1.104 566 I CB 1.908 40.035 38.000 0.211 0.000 1.264 566 I HN 0.541 nan 8.210 nan 0.000 0.438 567 R N 6.092 126.710 120.500 0.197 0.000 2.265 567 R HA 0.505 4.844 4.340 -0.002 0.000 0.314 567 R C -1.453 174.888 176.300 0.069 0.000 1.053 567 R CA -0.247 55.717 56.100 -0.227 0.000 0.931 567 R CB 0.582 30.596 30.300 -0.475 0.000 1.024 567 R HN 0.657 nan 8.270 nan 0.000 0.457 568 Y N 0.670 120.942 120.300 -0.046 0.000 2.644 568 Y HA 0.604 5.153 4.550 -0.002 0.000 0.338 568 Y C -1.421 174.520 175.900 0.069 0.000 1.119 568 Y CA -1.688 56.458 58.100 0.077 0.000 1.060 568 Y CB 0.924 39.432 38.460 0.081 0.000 1.294 568 Y HN 0.520 nan 8.280 nan 0.000 0.472 569 C N 2.219 121.598 119.300 0.131 0.000 2.482 569 C HA 0.864 5.323 4.460 -0.002 0.000 0.317 569 C C -1.042 174.038 174.990 0.150 0.000 1.197 569 C CA -0.060 58.860 59.018 -0.163 0.000 1.432 569 C CB 0.559 27.912 27.740 -0.645 0.000 2.062 569 C HN 0.920 nan 8.230 nan 0.000 0.471 570 S N 2.316 118.091 115.700 0.124 0.000 2.575 570 S HA 0.512 4.981 4.470 -0.002 0.000 0.278 570 S C 0.508 175.142 174.600 0.056 0.000 1.139 570 S CA 0.100 58.368 58.200 0.114 0.000 0.954 570 S CB 1.611 64.969 63.200 0.262 0.000 1.054 570 S HN 1.251 nan 8.310 nan 0.000 0.483 571 S N 2.345 118.046 115.700 0.002 0.000 2.575 571 S HA 0.311 4.780 4.470 -0.002 0.000 0.215 571 S C 0.493 175.096 174.600 0.005 0.000 0.966 571 S CA 0.268 58.472 58.200 0.007 0.000 0.911 571 S CB -0.604 62.604 63.200 0.014 0.000 0.780 571 S HN 1.138 nan 8.310 nan 0.000 0.514 572 V N -2.061 117.842 119.914 -0.017 0.000 3.078 572 V HA 0.612 4.731 4.120 -0.002 0.000 0.311 572 V C -1.481 174.693 176.094 0.133 0.000 1.138 572 V CA -1.307 60.993 62.300 0.000 0.000 1.007 572 V CB 1.395 33.144 31.823 -0.124 0.000 1.045 572 V HN -0.015 nan 8.190 nan 0.000 0.432 573 D N 2.671 123.142 120.400 0.119 0.000 2.372 573 D HA 0.608 5.247 4.640 -0.002 0.000 0.243 573 D C -0.405 176.011 176.300 0.194 0.000 1.121 573 D CA 0.758 54.825 54.000 0.112 0.000 0.898 573 D CB 0.889 41.706 40.800 0.028 0.000 1.202 573 D HN 0.767 nan 8.370 nan 0.000 0.428 574 F N -1.942 117.985 119.950 -0.038 0.000 2.693 574 F HA 0.411 4.937 4.527 -0.002 0.000 0.309 574 F C -1.133 174.708 175.800 0.068 0.000 1.129 574 F CA -1.302 56.712 58.000 0.022 0.000 0.948 574 F CB 1.191 40.115 39.000 -0.127 0.000 1.315 574 F HN -0.112 nan 8.300 nan 0.000 0.447 575 D N 2.356 122.883 120.400 0.210 0.000 2.210 575 D HA 0.546 5.185 4.640 -0.002 0.000 0.249 575 D C -1.057 175.404 176.300 0.270 0.000 1.062 575 D CA 0.005 54.075 54.000 0.117 0.000 0.891 575 D CB 2.321 43.173 40.800 0.088 0.000 1.186 575 D HN 0.787 nan 8.370 nan 0.000 0.432 576 L N 1.989 123.379 121.223 0.279 0.000 2.408 576 L HA 0.431 4.770 4.340 -0.002 0.000 0.268 576 L C -1.655 175.390 176.870 0.292 0.000 0.986 576 L CA -0.676 54.372 54.840 0.348 0.000 0.820 576 L CB 1.826 44.154 42.059 0.449 0.000 1.303 576 L HN 0.294 nan 8.230 nan 0.000 0.411 577 D N 3.565 124.059 120.400 0.157 0.000 2.671 577 D HA 0.428 5.067 4.640 -0.002 0.000 0.232 577 D C -1.158 175.136 176.300 -0.010 0.000 1.114 577 D CA -0.525 53.510 54.000 0.059 0.000 0.858 577 D CB 2.217 43.017 40.800 -0.000 0.000 1.544 577 D HN 0.248 nan 8.370 nan 0.000 0.471 578 V N 1.255 121.090 119.914 -0.132 0.000 2.370 578 V HA 0.379 4.498 4.120 -0.002 0.000 0.279 578 V C -0.061 175.898 176.094 -0.226 0.000 1.029 578 V CA -0.788 61.411 62.300 -0.169 0.000 0.870 578 V CB 1.399 33.064 31.823 -0.262 0.000 0.984 578 V HN 0.508 nan 8.190 nan 0.000 0.451 579 V N 6.116 125.934 119.914 -0.161 0.000 2.357 579 V HA 0.538 4.657 4.120 -0.002 0.000 0.284 579 V C 0.178 176.172 176.094 -0.167 0.000 1.018 579 V CA -0.660 61.546 62.300 -0.156 0.000 0.841 579 V CB 1.609 33.382 31.823 -0.083 0.000 0.991 579 V HN 0.803 nan 8.190 nan 0.000 0.437 580 R N 3.943 124.302 120.500 -0.235 0.000 2.387 580 R HA 0.474 4.813 4.340 -0.002 0.000 0.314 580 R C 0.741 176.995 176.300 -0.077 0.000 0.958 580 R CA 0.310 56.292 56.100 -0.197 0.000 0.846 580 R CB 1.313 31.331 30.300 -0.470 0.000 1.147 580 R HN 1.023 nan 8.270 nan 0.000 0.447 581 G N 2.689 111.497 108.800 0.014 0.000 2.422 581 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.301 581 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.301 581 G C 0.891 175.789 174.900 -0.002 0.000 0.981 581 G CA 1.143 46.259 45.100 0.027 0.000 0.994 581 G HN 1.445 nan 8.290 nan 0.000 0.514 582 G N -2.124 106.666 108.800 -0.017 0.000 2.234 582 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.260 582 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.260 582 G C 0.734 175.612 174.900 -0.037 0.000 0.987 582 G CA 1.544 46.632 45.100 -0.020 0.000 0.625 582 G HN 2.297 nan 8.290 nan 0.000 0.532 583 T N 0.351 114.870 114.554 -0.058 0.000 2.885 583 T HA 0.606 4.955 4.350 -0.002 0.000 0.285 583 T C 0.366 174.993 174.700 -0.122 0.000 1.019 583 T CA 0.685 62.741 62.100 -0.074 0.000 1.010 583 T CB 1.356 70.189 68.868 -0.059 0.000 1.022 583 T HN 0.332 nan 8.240 nan 0.000 0.466 584 T N 3.552 118.036 114.554 -0.116 0.000 2.834 584 T HA 0.281 4.630 4.350 -0.002 0.000 0.298 584 T C 1.536 176.118 174.700 -0.197 0.000 0.966 584 T CA -0.136 61.872 62.100 -0.152 0.000 1.141 584 T CB 0.713 69.515 68.868 -0.109 0.000 0.905 584 T HN 0.709 nan 8.240 nan 0.000 0.535 585 V N -0.115 119.618 119.914 -0.302 0.000 3.645 585 V HA 0.458 4.577 4.120 -0.002 0.000 0.275 585 V C 0.413 176.318 176.094 -0.314 0.000 1.356 585 V CA -0.097 62.004 62.300 -0.331 0.000 1.051 585 V CB -0.065 31.386 31.823 -0.620 0.000 0.828 585 V HN 0.687 nan 8.190 nan 0.000 0.441 586 N N 2.007 120.460 118.700 -0.411 0.000 2.446 586 N HA 0.409 5.148 4.740 -0.002 0.000 0.272 586 N C -1.916 173.302 175.510 -0.488 0.000 1.127 586 N CA -0.032 52.639 53.050 -0.632 0.000 0.896 586 N CB 2.583 40.238 38.487 -1.388 0.000 1.658 586 N HN 0.731 nan 8.380 nan 0.000 0.483 587 N N -0.815 117.736 118.700 -0.249 0.000 2.367 587 N HA 0.774 5.513 4.740 -0.002 0.000 0.278 587 N C -0.873 174.822 175.510 0.307 0.000 1.117 587 N CA -0.742 52.340 53.050 0.053 0.000 0.867 587 N CB 2.317 40.807 38.487 0.005 0.000 1.649 587 N HN 0.557 nan 8.380 nan 0.000 0.479 588 G N -0.039 108.964 108.800 0.337 0.000 2.506 588 G HA2 0.497 4.457 3.960 -0.002 0.000 0.292 588 G HA3 0.497 4.457 3.960 -0.002 0.000 0.292 588 G C -1.890 172.783 174.900 -0.379 0.000 1.425 588 G CA -1.081 43.997 45.100 -0.036 0.000 0.788 588 G HN 0.689 nan 8.290 nan 0.000 0.490 589 R N -0.445 119.655 120.500 -0.667 0.000 2.346 589 R HA 0.733 5.072 4.340 -0.002 0.000 0.311 589 R C -1.310 174.347 176.300 -1.072 0.000 0.983 589 R CA -0.494 55.214 56.100 -0.654 0.000 0.880 589 R CB 0.743 30.838 30.300 -0.342 0.000 1.100 589 R HN 0.308 nan 8.270 nan 0.000 0.453 590 F N 1.710 121.296 119.950 -0.607 0.000 2.563 590 F HA 0.412 4.938 4.527 -0.002 0.000 0.316 590 F C 0.119 175.618 175.800 -0.503 0.000 1.076 590 F CA -1.118 56.505 58.000 -0.627 0.000 0.921 590 F CB 1.764 40.205 39.000 -0.933 0.000 1.209 590 F HN 0.393 nan 8.300 nan 0.000 0.462 591 N N 1.903 120.616 118.700 0.021 0.000 2.524 591 N HA 0.104 4.843 4.740 -0.002 0.000 0.283 591 N C -0.423 175.237 175.510 0.249 0.000 1.142 591 N CA -0.644 52.457 53.050 0.085 0.000 0.984 591 N CB 1.186 39.717 38.487 0.073 0.000 1.155 591 N HN 0.566 nan 8.380 nan 0.000 0.467 592 K N 0.103 120.621 120.400 0.197 0.000 2.561 592 K HA -0.059 4.260 4.320 -0.002 0.000 0.280 592 K C 0.200 176.886 176.600 0.144 0.000 0.975 592 K CA 0.508 56.914 56.287 0.198 0.000 1.024 592 K CB 0.281 32.842 32.500 0.101 0.000 0.883 592 K HN 0.652 nan 8.250 nan 0.000 0.496 593 S N 1.127 116.882 115.700 0.092 0.000 2.733 593 S HA 0.376 4.845 4.470 -0.002 0.000 0.247 593 S C -0.120 174.412 174.600 -0.112 0.000 1.043 593 S CA -0.144 58.027 58.200 -0.049 0.000 1.066 593 S CB 0.577 63.660 63.200 -0.196 0.000 1.045 593 S HN 0.838 nan 8.310 nan 0.000 0.586 594 A N 1.951 124.729 122.820 -0.070 0.000 2.594 594 A HA 0.839 5.158 4.320 -0.002 0.000 0.295 594 A C -3.170 174.389 177.584 -0.041 0.000 1.071 594 A CA -1.588 50.393 52.037 -0.094 0.000 0.685 594 A CB 0.866 19.779 19.000 -0.144 0.000 1.285 594 A HN 0.172 nan 8.150 nan 0.000 0.405 595 P HA 0.224 nan 4.420 nan 0.000 0.275 595 P C -0.713 176.584 177.300 -0.004 0.000 1.266 595 P CA -0.372 62.718 63.100 -0.017 0.000 0.793 595 P CB 0.380 32.068 31.700 -0.021 0.000 1.074 596 N N -0.589 118.115 118.700 0.007 0.000 2.402 596 N HA 0.342 5.081 4.740 -0.002 0.000 0.252 596 N C -0.406 175.112 175.510 0.013 0.000 1.118 596 N CA -0.063 52.998 53.050 0.019 0.000 0.945 596 N CB -0.126 38.376 38.487 0.024 0.000 1.147 596 N HN 0.203 nan 8.380 nan 0.000 0.495 597 V N -0.992 118.933 119.914 0.019 0.000 3.188 597 V HA 0.812 4.931 4.120 -0.002 0.000 0.305 597 V C 0.668 176.775 176.094 0.022 0.000 1.232 597 V CA -1.393 60.908 62.300 0.001 0.000 1.043 597 V CB 1.069 32.877 31.823 -0.025 0.000 1.068 597 V HN 0.469 nan 8.190 nan 0.000 0.439 598 G N 1.428 110.216 108.800 -0.019 0.000 2.554 598 G HA2 0.168 4.127 3.960 -0.002 0.000 0.238 598 G HA3 0.168 4.127 3.960 -0.002 0.000 0.238 598 G C 0.694 175.571 174.900 -0.038 0.000 1.259 598 G CA 0.340 45.418 45.100 -0.038 0.000 0.843 598 G HN 1.392 nan 8.290 nan 0.000 0.582 599 W N 1.196 122.528 121.300 0.053 0.000 2.331 599 W HA -0.208 4.451 4.660 -0.002 0.000 0.291 599 W C 1.333 177.862 176.519 0.018 0.000 1.214 599 W CA 1.069 58.434 57.345 0.033 0.000 1.228 599 W CB -0.417 29.087 29.460 0.074 0.000 1.135 599 W HN 0.588 nan 8.180 nan 0.000 0.537 600 Q N 1.338 120.663 119.800 -0.793 0.000 2.291 600 Q HA -0.087 4.252 4.340 -0.002 0.000 0.205 600 Q C 2.241 178.109 176.000 -0.220 0.000 0.970 600 Q CA 2.183 57.569 55.803 -0.694 0.000 0.876 600 Q CB -0.407 27.787 28.738 -0.907 0.000 0.935 600 Q HN 0.175 nan 8.270 nan 0.000 0.455 601 S N -0.075 115.524 115.700 -0.168 0.000 2.548 601 S HA 0.151 4.621 4.470 -0.002 0.000 0.215 601 S C 0.398 174.972 174.600 -0.043 0.000 0.976 601 S CA -0.162 57.989 58.200 -0.083 0.000 0.908 601 S CB 0.119 63.267 63.200 -0.087 0.000 0.781 601 S HN 0.247 nan 8.310 nan 0.000 0.519 602 L N 2.149 123.350 121.223 -0.036 0.000 2.490 602 L HA 0.200 4.539 4.340 -0.002 0.000 0.274 602 L C 0.264 177.067 176.870 -0.113 0.000 1.201 602 L CA 0.166 54.935 54.840 -0.119 0.000 0.869 602 L CB 0.228 42.179 42.059 -0.180 0.000 1.123 602 L HN -0.003 nan 8.230 nan 0.000 0.484 603 K N 0.812 121.059 120.400 -0.255 0.000 2.378 603 K HA 0.198 4.517 4.320 -0.002 0.000 0.244 603 K C 0.158 176.527 176.600 -0.386 0.000 1.039 603 K CA -0.661 55.502 56.287 -0.208 0.000 0.863 603 K CB 0.823 33.313 32.500 -0.017 0.000 1.326 603 K HN 0.280 nan 8.250 nan 0.000 0.460 604 Y N 1.514 121.634 120.300 -0.300 0.000 2.224 604 Y HA -0.204 4.345 4.550 -0.002 0.000 0.289 604 Y C 1.535 177.435 175.900 0.001 0.000 1.146 604 Y CA 2.376 60.417 58.100 -0.097 0.000 1.182 604 Y CB 0.247 38.783 38.460 0.126 0.000 0.983 604 Y HN 0.754 nan 8.280 nan 0.000 0.524 605 E N -0.844 119.346 120.200 -0.017 0.000 2.409 605 E HA -0.190 4.159 4.350 -0.002 0.000 0.198 605 E C 1.139 177.580 176.600 -0.265 0.000 1.024 605 E CA 1.099 57.439 56.400 -0.100 0.000 0.861 605 E CB -0.449 29.256 29.700 0.007 0.000 0.788 605 E HN 0.501 nan 8.360 nan 0.000 0.521 606 N N 0.305 118.761 118.700 -0.405 0.000 2.494 606 N HA 0.013 4.752 4.740 -0.002 0.000 0.182 606 N C -0.463 174.562 175.510 -0.808 0.000 1.076 606 N CA 0.464 53.174 53.050 -0.567 0.000 0.908 606 N CB -0.027 38.099 38.487 -0.603 0.000 0.967 606 N HN 0.143 nan 8.380 nan 0.000 0.449 607 F N 1.209 120.856 119.950 -0.506 0.000 2.396 607 F HA 0.361 4.887 4.527 -0.002 0.000 0.343 607 F C 0.917 176.360 175.800 -0.594 0.000 1.104 607 F CA -0.231 57.425 58.000 -0.574 0.000 1.161 607 F CB 1.122 39.765 39.000 -0.595 0.000 1.146 607 F HN -0.417 nan 8.300 nan 0.000 0.522 608 K N 1.903 121.963 120.400 -0.568 0.000 2.495 608 K HA 0.544 4.863 4.320 -0.002 0.000 0.268 608 K C -1.685 174.571 176.600 -0.575 0.000 1.008 608 K CA -1.007 54.959 56.287 -0.534 0.000 0.882 608 K CB 2.390 34.575 32.500 -0.526 0.000 1.443 608 K HN 0.297 nan 8.250 nan 0.000 0.447 609 F N 0.752 120.627 119.950 -0.125 0.000 2.443 609 F HA 0.410 4.936 4.527 -0.002 0.000 0.335 609 F C 0.215 176.060 175.800 0.076 0.000 1.104 609 F CA -0.598 57.406 58.000 0.006 0.000 1.013 609 F CB 1.814 40.803 39.000 -0.018 0.000 1.136 609 F HN 0.486 nan 8.300 nan 0.000 0.470 610 A N 2.785 125.729 122.820 0.207 0.000 2.366 610 A HA 0.606 4.925 4.320 -0.002 0.000 0.322 610 A C -0.478 176.852 177.584 -0.423 0.000 1.397 610 A CA -0.326 51.366 52.037 -0.574 0.000 0.984 610 A CB -0.292 17.917 19.000 -1.318 0.000 1.149 610 A HN 0.608 nan 8.150 nan 0.000 0.540 611 S N 1.443 116.992 115.700 -0.251 0.000 2.509 611 S HA 0.732 5.201 4.470 -0.002 0.000 0.297 611 S C -0.789 173.656 174.600 -0.259 0.000 1.118 611 S CA -0.192 57.916 58.200 -0.153 0.000 1.074 611 S CB 0.693 63.863 63.200 -0.049 0.000 1.038 611 S HN 0.493 nan 8.310 nan 0.000 0.498 612 F N 0.859 120.897 119.950 0.148 0.000 2.482 612 F HA 0.328 4.854 4.527 -0.002 0.000 0.331 612 F C 1.437 177.294 175.800 0.095 0.000 1.115 612 F CA -0.599 57.493 58.000 0.153 0.000 0.955 612 F CB 1.905 41.006 39.000 0.168 0.000 1.136 612 F HN 0.540 nan 8.300 nan 0.000 0.452 613 S N 0.156 116.010 115.700 0.258 0.000 2.395 613 S HA -0.060 4.409 4.470 -0.002 0.000 0.225 613 S C 0.685 175.368 174.600 0.140 0.000 1.027 613 S CA 0.633 58.922 58.200 0.148 0.000 0.965 613 S CB -0.131 63.129 63.200 0.099 0.000 0.812 613 S HN 0.614 nan 8.310 nan 0.000 0.482 614 T N 4.978 119.636 114.554 0.174 0.000 2.752 614 T HA 0.319 4.668 4.350 -0.002 0.000 0.295 614 T C -2.393 172.384 174.700 0.128 0.000 0.923 614 T CA -1.132 61.038 62.100 0.118 0.000 1.112 614 T CB 0.977 69.902 68.868 0.094 0.000 0.884 614 T HN 0.179 nan 8.240 nan 0.000 0.525 615 P HA 0.564 nan 4.420 nan 0.000 0.278 615 P C -0.918 176.416 177.300 0.057 0.000 1.258 615 P CA -0.715 62.387 63.100 0.004 0.000 0.811 615 P CB 0.694 32.350 31.700 -0.073 0.000 1.063 616 F N -2.421 117.502 119.950 -0.046 0.000 2.650 616 F HA 0.792 5.318 4.527 -0.001 0.000 0.320 616 F C -0.559 175.196 175.800 -0.076 0.000 1.091 616 F CA -1.005 56.941 58.000 -0.091 0.000 0.962 616 F CB 0.932 39.831 39.000 -0.167 0.000 1.363 616 F HN 0.365 nan 8.300 nan 0.000 0.482 617 T N -1.275 113.335 114.554 0.093 0.000 2.940 617 T HA 0.655 5.004 4.350 -0.002 0.000 0.288 617 T C -0.788 174.012 174.700 0.167 0.000 1.033 617 T CA -0.594 61.553 62.100 0.078 0.000 1.033 617 T CB 1.294 70.222 68.868 0.099 0.000 1.079 617 T HN 0.480 nan 8.240 nan 0.000 0.496 618 F N 1.712 121.834 119.950 0.287 0.000 2.410 618 F HA 0.321 4.847 4.527 -0.002 0.000 0.334 618 F C 1.869 177.751 175.800 0.137 0.000 1.134 618 F CA -0.578 57.556 58.000 0.223 0.000 1.227 618 F CB 0.643 39.733 39.000 0.151 0.000 1.194 618 F HN 0.551 nan 8.300 nan 0.000 0.571 619 N N 0.340 119.214 118.700 0.291 0.000 2.207 619 N HA -0.070 4.669 4.740 -0.002 0.000 0.182 619 N C -0.082 175.512 175.510 0.140 0.000 1.020 619 N CA 0.792 53.945 53.050 0.170 0.000 0.858 619 N CB -0.004 38.555 38.487 0.120 0.000 0.991 619 N HN 0.708 nan 8.380 nan 0.000 0.427 620 Q N -2.440 117.445 119.800 0.142 0.000 2.626 620 Q HA 0.704 5.043 4.340 -0.002 0.000 0.300 620 Q C -0.173 175.854 176.000 0.045 0.000 0.988 620 Q CA -0.701 55.149 55.803 0.079 0.000 0.761 620 Q CB 1.256 30.027 28.738 0.056 0.000 1.494 620 Q HN -0.114 nan 8.270 nan 0.000 0.439 621 A N 0.357 123.184 122.820 0.010 0.000 1.930 621 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 621 A C 0.826 178.367 177.584 -0.070 0.000 1.175 621 A CA 1.137 53.153 52.037 -0.035 0.000 0.627 621 A CB -0.176 18.809 19.000 -0.025 0.000 0.815 621 A HN 0.552 nan 8.150 nan 0.000 0.443 622 Q N 1.404 121.181 119.800 -0.037 0.000 2.673 622 Q HA 0.278 4.617 4.340 -0.002 0.000 0.224 622 Q C -1.146 174.840 176.000 -0.024 0.000 1.226 622 Q CA -0.001 55.777 55.803 -0.040 0.000 1.019 622 Q CB 0.421 29.148 28.738 -0.018 0.000 1.312 622 Q HN 0.492 nan 8.270 nan 0.000 0.566 623 D N 0.687 121.052 120.400 -0.058 0.000 2.569 623 D HA 0.516 5.155 4.640 -0.002 0.000 0.266 623 D C -0.353 175.960 176.300 0.022 0.000 1.164 623 D CA -0.191 53.818 54.000 0.014 0.000 1.071 623 D CB 1.816 42.679 40.800 0.106 0.000 1.183 623 D HN 0.348 nan 8.370 nan 0.000 0.613 624 T N -1.216 113.396 114.554 0.096 0.000 2.916 624 T HA 0.645 4.994 4.350 -0.002 0.000 0.305 624 T C -1.185 173.585 174.700 0.117 0.000 1.119 624 T CA -0.767 61.380 62.100 0.078 0.000 1.008 624 T CB 1.501 70.400 68.868 0.052 0.000 1.129 624 T HN 0.155 nan 8.240 nan 0.000 0.480 625 L N 1.035 122.315 121.223 0.095 0.000 2.371 625 L HA 0.857 5.196 4.340 -0.002 0.000 0.262 625 L C -0.769 176.133 176.870 0.053 0.000 1.006 625 L CA -0.603 54.284 54.840 0.079 0.000 0.818 625 L CB 2.187 44.328 42.059 0.136 0.000 1.354 625 L HN 1.022 nan 8.230 nan 0.000 0.415 626 K N 3.055 123.470 120.400 0.026 0.000 2.542 626 K HA 0.592 4.911 4.320 -0.002 0.000 0.259 626 K C -2.053 174.562 176.600 0.025 0.000 0.932 626 K CA -0.622 55.687 56.287 0.036 0.000 0.820 626 K CB 1.864 34.379 32.500 0.026 0.000 1.345 626 K HN 0.433 nan 8.250 nan 0.000 0.432 627 I N 2.290 122.890 120.570 0.050 0.000 2.465 627 I HA 0.351 4.520 4.170 -0.002 0.000 0.291 627 I C -0.375 175.736 176.117 -0.010 0.000 1.014 627 I CA -0.660 60.664 61.300 0.041 0.000 1.093 627 I CB 1.523 39.576 38.000 0.089 0.000 1.267 627 I HN 0.505 nan 8.210 nan 0.000 0.431 628 S N 4.832 120.513 115.700 -0.032 0.000 2.536 628 S HA 0.820 5.289 4.470 -0.002 0.000 0.298 628 S C -0.343 174.208 174.600 -0.082 0.000 1.083 628 S CA -0.683 57.459 58.200 -0.096 0.000 0.995 628 S CB 2.743 65.913 63.200 -0.051 0.000 1.058 628 S HN 0.483 nan 8.310 nan 0.000 0.488 629 V N 0.729 120.533 119.914 -0.183 0.000 2.789 629 V HA 0.801 4.920 4.120 -0.002 0.000 0.311 629 V C -0.701 175.428 176.094 0.060 0.000 1.073 629 V CA -0.806 61.498 62.300 0.008 0.000 0.921 629 V CB 1.809 33.576 31.823 -0.094 0.000 1.009 629 V HN 0.863 nan 8.190 nan 0.000 0.426 630 R N 2.005 122.641 120.500 0.227 0.000 2.764 630 R HA 0.498 4.837 4.340 -0.002 0.000 0.270 630 R C -0.602 175.840 176.300 0.237 0.000 1.014 630 R CA -0.859 55.294 56.100 0.088 0.000 0.904 630 R CB 1.519 31.854 30.300 0.058 0.000 1.236 630 R HN 0.999 nan 8.270 nan 0.000 0.466 631 N N 1.199 119.949 118.700 0.083 0.000 2.727 631 N HA -0.187 4.552 4.740 -0.002 0.000 0.251 631 N C -1.117 174.595 175.510 0.337 0.000 1.040 631 N CA 0.540 53.678 53.050 0.147 0.000 0.712 631 N CB -1.168 37.384 38.487 0.107 0.000 0.912 631 N HN 0.456 nan 8.380 nan 0.000 0.545 632 F N -0.110 119.880 119.950 0.067 0.000 2.506 632 F HA -0.008 4.518 4.527 -0.002 0.000 0.351 632 F C 2.117 177.957 175.800 0.067 0.000 1.136 632 F CA -0.037 58.016 58.000 0.088 0.000 1.298 632 F CB 0.608 39.644 39.000 0.061 0.000 1.145 632 F HN 0.333 nan 8.300 nan 0.000 0.593 633 S N 0.357 116.195 115.700 0.230 0.000 2.481 633 S HA -0.049 4.421 4.470 -0.002 0.000 0.231 633 S C 0.479 175.153 174.600 0.123 0.000 0.996 633 S CA 0.313 58.594 58.200 0.135 0.000 0.942 633 S CB 0.091 63.343 63.200 0.087 0.000 0.768 633 S HN 0.479 nan 8.310 nan 0.000 0.520 634 S N -0.139 115.656 115.700 0.158 0.000 2.541 634 S HA 0.627 5.096 4.470 -0.002 0.000 0.271 634 S C -0.027 174.672 174.600 0.166 0.000 1.133 634 S CA -0.768 57.508 58.200 0.127 0.000 0.876 634 S CB 1.308 64.561 63.200 0.089 0.000 1.105 634 S HN 0.404 nan 8.310 nan 0.000 0.470 635 I N 1.453 122.092 120.570 0.115 0.000 4.227 635 I HA 0.487 4.656 4.170 -0.002 0.000 0.334 635 I C 0.085 176.251 176.117 0.082 0.000 1.341 635 I CA -0.333 61.030 61.300 0.104 0.000 1.123 635 I CB 0.252 38.289 38.000 0.062 0.000 1.097 635 I HN 0.301 nan 8.210 nan 0.000 0.399 636 V N 3.153 123.110 119.914 0.071 0.000 2.928 636 V HA 0.115 4.234 4.120 -0.002 0.000 0.307 636 V C 1.472 177.603 176.094 0.062 0.000 1.105 636 V CA 0.400 62.734 62.300 0.057 0.000 1.223 636 V CB -0.179 31.673 31.823 0.048 0.000 0.930 636 V HN 0.507 nan 8.190 nan 0.000 0.499 637 G N 2.698 111.529 108.800 0.050 0.000 2.265 637 G HA2 0.396 4.355 3.960 -0.002 0.000 0.240 637 G HA3 0.396 4.355 3.960 -0.002 0.000 0.240 637 G C 1.053 175.987 174.900 0.056 0.000 1.270 637 G CA 0.345 45.475 45.100 0.051 0.000 0.901 637 G HN 2.043 nan 8.290 nan 0.000 0.507 638 G N 1.141 109.980 108.800 0.064 0.000 2.141 638 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.231 638 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.231 638 G C 0.523 175.464 174.900 0.068 0.000 0.984 638 G CA 0.255 45.397 45.100 0.070 0.000 0.660 638 G HN 1.129 nan 8.290 nan 0.000 0.525 639 S N -0.332 115.416 115.700 0.080 0.000 2.481 639 S HA 0.595 5.064 4.470 -0.002 0.000 0.276 639 S C 0.023 174.670 174.600 0.078 0.000 1.247 639 S CA 0.198 58.449 58.200 0.086 0.000 1.053 639 S CB 2.131 65.425 63.200 0.156 0.000 0.925 639 S HN 1.280 nan 8.310 nan 0.000 0.491 640 V N 4.994 124.886 119.914 -0.037 0.000 2.891 640 V HA 0.541 4.660 4.120 -0.002 0.000 0.304 640 V C -1.326 174.613 176.094 -0.258 0.000 1.171 640 V CA -0.543 61.686 62.300 -0.117 0.000 0.943 640 V CB 2.221 33.953 31.823 -0.150 0.000 1.037 640 V HN 0.583 nan 8.190 nan 0.000 0.427 641 V N 7.103 126.829 119.914 -0.313 0.000 2.448 641 V HA 0.537 4.656 4.120 -0.002 0.000 0.295 641 V C -1.079 174.910 176.094 -0.175 0.000 1.025 641 V CA -0.577 61.506 62.300 -0.362 0.000 0.859 641 V CB 1.636 33.035 31.823 -0.707 0.000 0.988 641 V HN 0.814 nan 8.190 nan 0.000 0.431 642 Y N 4.616 124.916 120.300 0.000 0.000 2.341 642 Y HA 0.626 5.175 4.550 -0.002 0.000 0.337 642 Y C 0.241 176.226 175.900 0.141 0.000 1.014 642 Y CA -0.534 57.609 58.100 0.072 0.000 1.111 642 Y CB 1.700 40.205 38.460 0.076 0.000 1.194 642 Y HN 0.446 nan 8.280 nan 0.000 0.462 643 I N 3.163 123.915 120.570 0.304 0.000 2.389 643 I HA 0.157 4.326 4.170 -0.002 0.000 0.288 643 I C 0.126 176.366 176.117 0.206 0.000 0.999 643 I CA -0.391 61.072 61.300 0.271 0.000 1.129 643 I CB 1.709 39.886 38.000 0.294 0.000 1.288 643 I HN 0.680 nan 8.210 nan 0.000 0.444 644 D N 5.987 126.488 120.400 0.167 0.000 2.255 644 D HA 0.081 4.720 4.640 -0.002 0.000 0.224 644 D C 0.469 176.809 176.300 0.067 0.000 0.997 644 D CA 1.188 55.231 54.000 0.072 0.000 0.906 644 D CB 0.582 41.363 40.800 -0.031 0.000 1.047 644 D HN 0.615 nan 8.370 nan 0.000 0.458 645 R N -0.831 119.724 120.500 0.091 0.000 2.764 645 R HA 0.588 4.927 4.340 -0.002 0.000 0.270 645 R C -0.957 175.452 176.300 0.182 0.000 1.014 645 R CA -0.834 55.336 56.100 0.117 0.000 0.904 645 R CB 0.851 31.212 30.300 0.101 0.000 1.236 645 R HN -0.014 nan 8.270 nan 0.000 0.466 646 I N 0.955 121.633 120.570 0.179 0.000 2.437 646 I HA 0.310 4.479 4.170 -0.002 0.000 0.298 646 I C -0.181 176.073 176.117 0.228 0.000 0.984 646 I CA -0.665 60.764 61.300 0.215 0.000 1.214 646 I CB 1.846 39.958 38.000 0.186 0.000 1.365 646 I HN 0.526 nan 8.210 nan 0.000 0.469 647 E N 6.107 126.460 120.200 0.256 0.000 2.210 647 E HA 0.527 4.876 4.350 -0.002 0.000 0.266 647 E C -1.298 175.420 176.600 0.196 0.000 0.883 647 E CA -0.712 55.821 56.400 0.221 0.000 0.761 647 E CB 2.602 32.427 29.700 0.209 0.000 1.156 647 E HN 0.407 nan 8.360 nan 0.000 0.412 648 L N 4.445 125.786 121.223 0.196 0.000 2.287 648 L HA 0.495 4.834 4.340 -0.002 0.000 0.287 648 L C -0.579 176.446 176.870 0.258 0.000 1.022 648 L CA -0.521 54.450 54.840 0.217 0.000 0.814 648 L CB 0.844 42.985 42.059 0.137 0.000 1.217 648 L HN 0.413 nan 8.230 nan 0.000 0.420 649 I N 5.241 125.958 120.570 0.244 0.000 2.382 649 I HA 0.349 4.518 4.170 -0.002 0.000 0.286 649 I C -2.274 173.923 176.117 0.132 0.000 1.002 649 I CA -2.099 59.300 61.300 0.163 0.000 1.135 649 I CB 1.766 39.796 38.000 0.051 0.000 1.288 649 I HN 0.306 nan 8.210 nan 0.000 0.448 650 P HA 0.146 nan 4.420 nan 0.000 0.271 650 P C -0.786 176.408 177.300 -0.178 0.000 1.216 650 P CA -0.118 62.841 63.100 -0.235 0.000 0.771 650 P CB 0.832 32.434 31.700 -0.164 0.000 0.864 651 V N 3.550 123.314 119.914 -0.251 0.000 2.715 651 V HA 0.357 4.476 4.120 -0.002 0.000 0.310 651 V C 0.673 176.672 176.094 -0.159 0.000 1.054 651 V CA -0.815 61.390 62.300 -0.158 0.000 0.928 651 V CB 1.693 33.432 31.823 -0.140 0.000 1.007 651 V HN 0.603 nan 8.190 nan 0.000 0.437 652 N N 0.000 118.638 118.700 -0.103 0.000 1.763 652 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 652 N CA 0.000 52.997 53.050 -0.089 0.000 0.885 652 N CB 0.000 38.450 38.487 -0.061 0.000 1.341 652 N HN 0.000 nan 8.380 nan 0.000 0.667