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 3kqz_1_A DATA FIRST_RESID 85 DATA SEQUENCE ASEVPQVVSL DPTSIPIEYN TPIHDIKVQV YDIKGGCNVE EGLTIFLVNN DATA SEQUENCE PGKENGPVKI SSKVNDKQVS EFLKDENMEK FNVKLGTSKH FYMFNDNKNS DATA SEQUENCE VAVGYVGCGS VADLSEADMK RVVLSLVTML HDNKLSKLTV VFEINVDKNL DATA SEQUENCE FRFFLETLFY EYMTDERFKS TDXXXXXEYI KHLGVYINNA DTYKEEVEKA DATA SEQUENCE RVYYFGTYYA SQLIAAPSNY CNPVSLSNAA VELAQKLNLE YKILGVKELE DATA SEQUENCE ELKMGAYLSV GKGSMYPNKF IHLTYKSKGD VKKKIALVGK GITFDSGGYN DATA SEQUENCE LKAAPGSMID LMKFDMSGCA AVLGCAYCVG TLKPENVEIH FLSAVCENMV DATA SEQUENCE SKNSYRPGDI ITASNGKTIE VGNTDAEGRL TLADALVYAE KLGVDYIVDI DATA SEQUENCE ATLTGAMLYS LGTSYAGVFG NNEELINKIL QSSKTSNEPV WWLPIINEYR DATA SEQUENCE ATLNSKYADI NQISSSVKAS SIVASLFLKE FVQNTAWAHI DIAGVSWNFK DATA SEQUENCE ARKPKGFGVR LLTEFVLND 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 85 A HA 0.000 nan 4.320 nan 0.000 0.244 85 A C 0.000 177.626 177.584 0.071 0.000 1.274 85 A CA 0.000 52.081 52.037 0.074 0.000 0.836 85 A CB 0.000 19.027 19.000 0.046 0.000 0.831 86 S N 1.318 117.058 115.700 0.067 0.000 2.681 86 S HA 0.669 5.139 4.470 0.000 0.000 0.299 86 S C -0.383 174.251 174.600 0.058 0.000 1.113 86 S CA -0.805 57.434 58.200 0.065 0.000 1.013 86 S CB 1.104 64.348 63.200 0.074 0.000 1.076 86 S HN 0.684 nan 8.310 nan 0.000 0.534 87 E N 1.406 121.639 120.200 0.055 0.000 2.338 87 E HA 0.225 4.575 4.350 0.000 0.000 0.272 87 E C -0.575 176.066 176.600 0.069 0.000 1.029 87 E CA -0.283 56.149 56.400 0.052 0.000 0.872 87 E CB 0.847 30.572 29.700 0.043 0.000 1.015 87 E HN 0.295 nan 8.360 nan 0.000 0.417 88 V N 6.347 126.302 119.914 0.069 0.000 2.455 88 V HA 0.125 4.245 4.120 0.000 0.000 0.273 88 V C -1.694 174.469 176.094 0.115 0.000 1.045 88 V CA -1.212 61.150 62.300 0.104 0.000 0.976 88 V CB 0.681 32.545 31.823 0.069 0.000 0.993 88 V HN 0.532 nan 8.190 nan 0.000 0.475 89 P HA 0.335 nan 4.420 nan 0.000 0.274 89 P C -0.986 176.359 177.300 0.075 0.000 1.237 89 P CA -0.487 62.657 63.100 0.073 0.000 0.793 89 P CB 0.984 32.687 31.700 0.005 0.000 0.977 90 Q N -0.159 119.648 119.800 0.012 0.000 2.421 90 Q HA 0.334 4.674 4.340 0.000 0.000 0.280 90 Q C 0.495 176.475 176.000 -0.034 0.000 1.085 90 Q CA -0.927 54.877 55.803 0.001 0.000 0.807 90 Q CB 2.337 31.075 28.738 -0.001 0.000 1.405 90 Q HN 0.023 nan 8.270 nan 0.000 0.419 91 V N -0.021 119.869 119.914 -0.041 0.000 2.575 91 V HA 0.056 4.176 4.120 0.000 0.000 0.242 91 V C 0.567 176.641 176.094 -0.034 0.000 1.045 91 V CA 0.542 62.813 62.300 -0.048 0.000 1.065 91 V CB 0.685 32.474 31.823 -0.057 0.000 0.717 91 V HN 0.625 nan 8.190 nan 0.000 0.467 92 V N -1.951 117.945 119.914 -0.031 0.000 2.960 92 V HA 0.579 4.699 4.120 0.000 0.000 0.315 92 V C 1.219 177.300 176.094 -0.023 0.000 1.087 92 V CA 0.119 62.404 62.300 -0.025 0.000 0.982 92 V CB 1.444 33.252 31.823 -0.026 0.000 1.039 92 V HN 0.252 nan 8.190 nan 0.000 0.437 93 S N 1.919 117.608 115.700 -0.017 0.000 2.469 93 S HA -0.055 4.415 4.470 0.000 0.000 0.238 93 S C 1.348 175.936 174.600 -0.019 0.000 0.998 93 S CA 1.416 59.608 58.200 -0.014 0.000 0.957 93 S CB -0.779 62.416 63.200 -0.009 0.000 0.764 93 S HN 0.752 nan 8.310 nan 0.000 0.514 94 L N 0.870 122.079 121.223 -0.023 0.000 2.554 94 L HA 0.178 4.518 4.340 0.000 0.000 0.226 94 L C 0.139 176.973 176.870 -0.059 0.000 1.137 94 L CA 0.038 54.861 54.840 -0.029 0.000 0.863 94 L CB -0.519 41.528 42.059 -0.020 0.000 0.985 94 L HN 0.180 nan 8.230 nan 0.000 0.451 95 D N 2.269 122.630 120.400 -0.064 0.000 2.417 95 D HA 0.112 4.752 4.640 0.000 0.000 0.250 95 D C -1.988 174.230 176.300 -0.138 0.000 1.166 95 D CA -1.160 52.779 54.000 -0.101 0.000 0.881 95 D CB 0.848 41.617 40.800 -0.052 0.000 1.164 95 D HN -0.008 nan 8.370 nan 0.000 0.467 96 P HA 0.030 nan 4.420 nan 0.000 0.269 96 P C 0.454 177.666 177.300 -0.148 0.000 1.209 96 P CA -0.116 62.803 63.100 -0.300 0.000 0.776 96 P CB 0.544 31.735 31.700 -0.849 0.000 0.876 97 T N -2.634 111.889 114.554 -0.052 0.000 3.129 97 T HA 0.305 4.655 4.350 0.000 0.000 0.267 97 T C 0.331 175.044 174.700 0.021 0.000 1.018 97 T CA -0.267 61.828 62.100 -0.007 0.000 0.903 97 T CB -0.475 68.399 68.868 0.010 0.000 1.067 97 T HN 0.535 nan 8.240 nan 0.000 0.549 98 S N 0.393 116.124 115.700 0.052 0.000 2.565 98 S HA 0.656 5.126 4.470 0.000 0.000 0.269 98 S C -0.966 173.733 174.600 0.165 0.000 1.153 98 S CA -1.219 57.029 58.200 0.081 0.000 0.835 98 S CB 0.737 63.981 63.200 0.072 0.000 1.122 98 S HN 0.289 nan 8.310 nan 0.000 0.462 99 I N 2.811 123.456 120.570 0.126 0.000 2.396 99 I HA 0.296 4.466 4.170 0.000 0.000 0.289 99 I C -2.018 174.134 176.117 0.057 0.000 1.056 99 I CA -1.845 59.541 61.300 0.143 0.000 1.365 99 I CB 0.545 38.578 38.000 0.054 0.000 1.407 99 I HN 0.461 nan 8.210 nan 0.000 0.509 100 P HA 0.235 nan 4.420 nan 0.000 0.271 100 P C -0.843 176.352 177.300 -0.175 0.000 1.216 100 P CA 0.099 63.128 63.100 -0.118 0.000 0.771 100 P CB 1.051 32.573 31.700 -0.295 0.000 0.864 101 I N 1.711 122.187 120.570 -0.156 0.000 2.569 101 I HA 0.298 4.468 4.170 0.000 0.000 0.290 101 I C 0.266 176.232 176.117 -0.251 0.000 1.088 101 I CA -0.800 60.338 61.300 -0.269 0.000 1.047 101 I CB 2.088 39.860 38.000 -0.380 0.000 1.237 101 I HN 0.436 nan 8.210 nan 0.000 0.421 102 E N 4.967 125.049 120.200 -0.197 0.000 2.113 102 E HA 0.330 4.680 4.350 0.000 0.000 0.273 102 E C -0.753 175.868 176.600 0.034 0.000 0.924 102 E CA -0.217 56.159 56.400 -0.040 0.000 0.764 102 E CB 0.995 30.724 29.700 0.049 0.000 1.104 102 E HN 0.495 nan 8.360 nan 0.000 0.406 103 Y N 2.386 122.750 120.300 0.106 0.000 2.353 103 Y HA 0.109 4.659 4.550 0.000 0.000 0.294 103 Y C 0.802 176.474 175.900 -0.379 0.000 1.135 103 Y CA -0.140 57.901 58.100 -0.098 0.000 1.176 103 Y CB 0.444 38.799 38.460 -0.176 0.000 1.124 103 Y HN 0.428 nan 8.280 nan 0.000 0.537 104 N N 2.026 120.688 118.700 -0.062 0.000 2.605 104 N HA 0.047 4.787 4.740 0.000 0.000 0.258 104 N C -0.142 175.349 175.510 -0.032 0.000 1.156 104 N CA 0.219 53.170 53.050 -0.166 0.000 1.008 104 N CB 0.431 38.845 38.487 -0.122 0.000 1.354 104 N HN 0.234 nan 8.380 nan 0.000 0.509 105 T N -1.173 113.460 114.554 0.131 0.000 2.899 105 T HA 0.306 4.656 4.350 0.000 0.000 0.284 105 T C -1.631 173.003 174.700 -0.111 0.000 1.004 105 T CA -1.716 60.421 62.100 0.061 0.000 1.043 105 T CB 1.971 70.913 68.868 0.124 0.000 1.013 105 T HN -0.003 nan 8.240 nan 0.000 0.518 106 P HA -0.086 nan 4.420 nan 0.000 0.216 106 P C 1.653 178.651 177.300 -0.503 0.000 1.150 106 P CA 0.664 63.433 63.100 -0.552 0.000 0.843 106 P CB -0.114 30.850 31.700 -1.226 0.000 0.787 107 I N -1.221 118.979 120.570 -0.615 0.000 2.315 107 I HA -0.250 3.920 4.170 0.000 0.000 0.251 107 I C 1.922 177.648 176.117 -0.650 0.000 1.125 107 I CA 1.881 62.737 61.300 -0.740 0.000 1.392 107 I CB -1.880 35.390 38.000 -1.217 0.000 1.065 107 I HN 0.180 nan 8.210 nan 0.000 0.424 108 H N 0.641 119.520 119.070 -0.319 0.000 2.457 108 H HA -0.071 4.485 4.556 0.000 0.000 0.294 108 H C 1.570 176.777 175.328 -0.201 0.000 1.064 108 H CA 1.153 57.067 56.048 -0.225 0.000 1.330 108 H CB -0.058 29.610 29.762 -0.157 0.000 1.395 108 H HN 0.314 nan 8.280 nan 0.000 0.541 109 D N 0.368 120.698 120.400 -0.115 0.000 2.347 109 D HA -0.007 4.633 4.640 0.000 0.000 0.215 109 D C 0.335 176.545 176.300 -0.150 0.000 0.976 109 D CA 0.337 54.268 54.000 -0.115 0.000 0.884 109 D CB 0.103 40.835 40.800 -0.114 0.000 0.915 109 D HN 0.363 nan 8.370 nan 0.000 0.526 110 I N 1.825 122.275 120.570 -0.201 0.000 2.587 110 I HA -0.052 4.118 4.170 0.000 0.000 0.284 110 I C 0.733 176.784 176.117 -0.109 0.000 1.134 110 I CA 0.226 61.426 61.300 -0.168 0.000 1.410 110 I CB 0.407 38.306 38.000 -0.168 0.000 1.392 110 I HN -0.429 nan 8.210 nan 0.000 0.545 111 K N 5.850 126.209 120.400 -0.069 0.000 2.312 111 K HA 0.400 4.720 4.320 0.000 0.000 0.287 111 K C -0.854 175.794 176.600 0.079 0.000 1.062 111 K CA -0.443 55.865 56.287 0.037 0.000 0.934 111 K CB 1.306 33.891 32.500 0.141 0.000 1.027 111 K HN 0.332 nan 8.250 nan 0.000 0.478 112 V N 4.324 124.272 119.914 0.056 0.000 2.398 112 V HA 0.180 4.300 4.120 0.000 0.000 0.286 112 V C -0.239 175.850 176.094 -0.008 0.000 1.026 112 V CA -0.769 61.570 62.300 0.064 0.000 0.868 112 V CB 1.397 33.286 31.823 0.110 0.000 0.982 112 V HN 0.656 nan 8.190 nan 0.000 0.443 113 Q N 3.486 123.232 119.800 -0.091 0.000 2.330 113 Q HA 0.581 4.921 4.340 0.000 0.000 0.269 113 Q C -1.188 174.454 176.000 -0.597 0.000 1.022 113 Q CA -0.493 55.106 55.803 -0.340 0.000 0.796 113 Q CB 2.750 31.266 28.738 -0.370 0.000 1.271 113 Q HN 0.546 nan 8.270 nan 0.000 0.450 114 V N 3.883 123.445 119.914 -0.587 0.000 2.417 114 V HA 0.498 4.618 4.120 0.000 0.000 0.291 114 V C -0.994 174.721 176.094 -0.633 0.000 1.024 114 V CA -0.641 61.361 62.300 -0.497 0.000 0.861 114 V CB 0.825 32.529 31.823 -0.200 0.000 0.985 114 V HN 0.604 nan 8.190 nan 0.000 0.436 115 Y N 1.304 121.425 120.300 -0.297 0.000 2.524 115 Y HA 0.458 5.008 4.550 0.000 0.000 0.344 115 Y C 0.190 175.973 175.900 -0.195 0.000 1.012 115 Y CA -1.006 56.902 58.100 -0.320 0.000 1.068 115 Y CB 1.494 39.552 38.460 -0.669 0.000 1.249 115 Y HN 0.520 nan 8.280 nan 0.000 0.468 116 D N 2.146 122.602 120.400 0.093 0.000 2.308 116 D HA 0.144 4.784 4.640 0.000 0.000 0.251 116 D C 1.039 177.455 176.300 0.193 0.000 1.127 116 D CA 0.290 54.347 54.000 0.096 0.000 0.876 116 D CB 1.150 41.992 40.800 0.070 0.000 1.176 116 D HN 0.674 nan 8.370 nan 0.000 0.446 117 I N 2.992 123.682 120.570 0.200 0.000 2.248 117 I HA -0.330 3.840 4.170 0.000 0.000 0.248 117 I C 2.433 178.641 176.117 0.151 0.000 1.107 117 I CA 0.806 62.243 61.300 0.229 0.000 1.373 117 I CB -0.040 38.057 38.000 0.162 0.000 1.055 117 I HN 0.291 nan 8.210 nan 0.000 0.418 118 K N 0.356 120.820 120.400 0.107 0.000 2.173 118 K HA -0.178 4.142 4.320 0.000 0.000 0.207 118 K C 1.889 178.535 176.600 0.076 0.000 1.046 118 K CA 1.158 57.490 56.287 0.076 0.000 0.929 118 K CB -1.335 31.200 32.500 0.058 0.000 0.720 118 K HN 0.724 nan 8.250 nan 0.000 0.453 119 G N -0.673 108.188 108.800 0.101 0.000 2.813 119 G HA2 0.366 4.326 3.960 0.000 0.000 0.209 119 G HA3 0.366 4.326 3.960 0.000 0.000 0.209 119 G C 0.688 175.637 174.900 0.081 0.000 1.150 119 G CA 0.431 45.584 45.100 0.087 0.000 0.785 119 G HN 0.837 nan 8.290 nan 0.000 0.535 120 G N -1.785 107.068 108.800 0.089 0.000 2.746 120 G HA2 -0.086 3.874 3.960 0.000 0.000 0.685 120 G HA3 -0.086 3.874 3.960 0.000 0.000 0.685 120 G C -0.386 174.496 174.900 -0.031 0.000 1.350 120 G CA -0.512 44.604 45.100 0.027 0.000 0.837 120 G HN 0.718 nan 8.290 nan 0.000 0.564 121 C N 0.814 119.999 119.300 -0.192 0.000 2.303 121 C HA 0.632 5.092 4.460 0.000 0.000 0.326 121 C C 0.503 175.357 174.990 -0.227 0.000 1.285 121 C CA -0.997 57.720 59.018 -0.502 0.000 1.675 121 C CB 0.446 27.749 27.740 -0.729 0.000 2.289 121 C HN 0.716 nan 8.230 nan 0.000 0.512 122 N N 1.008 119.619 118.700 -0.148 0.000 2.444 122 N HA 0.457 5.197 4.740 0.000 0.000 0.271 122 N C -0.789 174.684 175.510 -0.061 0.000 1.069 122 N CA -0.101 52.909 53.050 -0.067 0.000 0.965 122 N CB 0.977 39.440 38.487 -0.040 0.000 1.092 122 N HN 0.476 nan 8.380 nan 0.000 0.476 123 V N 2.389 122.282 119.914 -0.035 0.000 2.284 123 V HA 0.293 4.413 4.120 0.000 0.000 0.274 123 V C 0.044 176.139 176.094 0.001 0.000 1.023 123 V CA -0.211 62.083 62.300 -0.010 0.000 0.808 123 V CB 0.446 32.281 31.823 0.020 0.000 1.035 123 V HN 0.736 nan 8.190 nan 0.000 0.445 124 E N 2.012 122.218 120.200 0.010 0.000 4.369 124 E HA 0.339 4.689 4.350 0.000 0.000 0.215 124 E C 0.045 176.656 176.600 0.019 0.000 1.019 124 E CA -0.783 55.622 56.400 0.009 0.000 1.158 124 E CB 0.347 30.051 29.700 0.007 0.000 1.929 124 E HN 0.677 nan 8.360 nan 0.000 0.426 125 E N 1.266 121.481 120.200 0.025 0.000 2.425 125 E HA 0.262 4.612 4.350 0.000 0.000 0.258 125 E C 0.604 177.235 176.600 0.052 0.000 1.151 125 E CA 0.685 57.107 56.400 0.037 0.000 0.958 125 E CB 0.680 30.405 29.700 0.041 0.000 0.968 125 E HN 0.600 nan 8.360 nan 0.000 0.451 126 G N 0.641 109.476 108.800 0.059 0.000 2.484 126 G HA2 -0.150 3.810 3.960 0.000 0.000 0.225 126 G HA3 -0.150 3.810 3.960 0.000 0.000 0.225 126 G C -1.276 173.658 174.900 0.056 0.000 1.250 126 G CA -0.111 45.029 45.100 0.066 0.000 0.926 126 G HN 0.806 nan 8.290 nan 0.000 0.581 127 L N 0.494 121.745 121.223 0.047 0.000 2.381 127 L HA 0.794 5.134 4.340 0.000 0.000 0.274 127 L C 0.056 176.933 176.870 0.012 0.000 0.988 127 L CA -0.146 54.714 54.840 0.034 0.000 0.824 127 L CB 2.153 44.226 42.059 0.023 0.000 1.263 127 L HN 0.813 nan 8.230 nan 0.000 0.410 128 T N 6.373 120.933 114.554 0.011 0.000 2.772 128 T HA 0.592 4.942 4.350 0.000 0.000 0.288 128 T C -0.392 174.274 174.700 -0.056 0.000 0.994 128 T CA -0.255 61.825 62.100 -0.033 0.000 0.951 128 T CB 0.638 69.492 68.868 -0.023 0.000 0.933 128 T HN 0.277 nan 8.240 nan 0.000 0.447 129 I N 3.779 124.266 120.570 -0.138 0.000 2.378 129 I HA 0.427 4.597 4.170 0.000 0.000 0.291 129 I C -0.431 175.546 176.117 -0.233 0.000 0.992 129 I CA -1.292 59.937 61.300 -0.119 0.000 1.154 129 I CB 1.001 38.916 38.000 -0.142 0.000 1.315 129 I HN 0.531 nan 8.210 nan 0.000 0.448 130 F N 5.758 125.682 119.950 -0.042 0.000 2.411 130 F HA 0.376 4.903 4.527 0.000 0.000 0.350 130 F C 0.461 176.222 175.800 -0.065 0.000 1.114 130 F CA -0.492 57.484 58.000 -0.040 0.000 1.135 130 F CB 0.813 39.818 39.000 0.010 0.000 1.120 130 F HN 0.132 nan 8.300 nan 0.000 0.495 131 L N 5.650 126.838 121.223 -0.058 0.000 2.268 131 L HA 0.484 4.824 4.340 0.000 0.000 0.289 131 L C -0.476 176.383 176.870 -0.019 0.000 1.064 131 L CA -0.803 53.959 54.840 -0.130 0.000 0.824 131 L CB 0.258 42.034 42.059 -0.472 0.000 1.202 131 L HN 0.406 nan 8.230 nan 0.000 0.433 132 V N 0.570 120.515 119.914 0.053 0.000 2.769 132 V HA 0.730 4.850 4.120 0.000 0.000 0.312 132 V C -0.560 175.550 176.094 0.027 0.000 1.061 132 V CA -0.652 61.668 62.300 0.032 0.000 0.931 132 V CB 1.843 33.654 31.823 -0.020 0.000 1.010 132 V HN 0.802 nan 8.190 nan 0.000 0.433 133 N N 1.628 120.338 118.700 0.017 0.000 3.167 133 N HA 0.548 5.288 4.740 0.000 0.000 0.323 133 N C -1.269 174.246 175.510 0.008 0.000 1.478 133 N CA -0.818 52.245 53.050 0.022 0.000 0.753 133 N CB 1.555 40.063 38.487 0.034 0.000 1.721 133 N HN 0.708 nan 8.380 nan 0.000 0.618 134 N N -0.606 118.103 118.700 0.015 0.000 2.664 134 N HA 0.380 5.120 4.740 0.000 0.000 0.268 134 N C -3.156 172.363 175.510 0.016 0.000 1.222 134 N CA -0.886 52.169 53.050 0.008 0.000 0.805 134 N CB 1.573 40.060 38.487 0.000 0.000 1.399 134 N HN 0.375 nan 8.380 nan 0.000 0.547 135 P HA 0.278 nan 4.420 nan 0.000 0.271 135 P C 0.898 178.209 177.300 0.018 0.000 1.216 135 P CA 0.637 63.750 63.100 0.022 0.000 0.771 135 P CB 0.884 32.598 31.700 0.024 0.000 0.864 136 G N 1.126 109.938 108.800 0.020 0.000 2.900 136 G HA2 -0.302 3.658 3.960 0.000 0.000 0.223 136 G HA3 -0.302 3.658 3.960 0.000 0.000 0.223 136 G C 0.550 175.459 174.900 0.015 0.000 1.293 136 G CA 0.279 45.389 45.100 0.017 0.000 0.792 136 G HN 0.847 nan 8.290 nan 0.000 0.527 137 K N 1.648 122.057 120.400 0.014 0.000 2.228 137 K HA 0.623 4.943 4.320 0.000 0.000 0.284 137 K C 0.246 176.856 176.600 0.018 0.000 1.088 137 K CA 0.813 57.107 56.287 0.012 0.000 0.941 137 K CB -0.101 32.404 32.500 0.008 0.000 1.158 137 K HN 0.854 nan 8.250 nan 0.000 0.438 138 E N 2.774 122.985 120.200 0.019 0.000 2.529 138 E HA 0.004 4.354 4.350 0.000 0.000 0.259 138 E C 0.094 176.711 176.600 0.027 0.000 0.966 138 E CA 0.264 56.678 56.400 0.024 0.000 0.937 138 E CB -0.066 29.648 29.700 0.022 0.000 0.923 138 E HN 0.855 nan 8.360 nan 0.000 0.468 139 N N 0.448 119.169 118.700 0.036 0.000 2.710 139 N HA -0.176 4.564 4.740 0.000 0.000 0.249 139 N C 0.190 175.722 175.510 0.036 0.000 1.059 139 N CA 1.101 54.177 53.050 0.044 0.000 0.720 139 N CB -1.460 37.054 38.487 0.045 0.000 0.983 139 N HN 0.665 nan 8.380 nan 0.000 0.544 140 G N -0.063 108.752 108.800 0.026 0.000 2.651 140 G HA2 0.400 4.360 3.960 0.000 0.000 0.260 140 G HA3 0.400 4.360 3.960 0.000 0.000 0.260 140 G C -2.225 172.679 174.900 0.007 0.000 1.216 140 G CA -0.731 44.377 45.100 0.013 0.000 0.913 140 G HN 0.095 nan 8.290 nan 0.000 0.535 141 P HA 0.152 nan 4.420 nan 0.000 0.274 141 P C -0.055 177.213 177.300 -0.053 0.000 1.231 141 P CA -0.320 62.766 63.100 -0.023 0.000 0.790 141 P CB 1.112 32.792 31.700 -0.034 0.000 0.951 142 V N 3.805 123.665 119.914 -0.090 0.000 2.479 142 V HA 0.056 4.176 4.120 0.000 0.000 0.281 142 V C 0.878 176.892 176.094 -0.133 0.000 1.031 142 V CA 0.593 62.779 62.300 -0.191 0.000 1.038 142 V CB -0.675 30.908 31.823 -0.399 0.000 0.981 142 V HN 0.468 nan 8.190 nan 0.000 0.478 143 K N 5.507 125.832 120.400 -0.125 0.000 2.426 143 K HA 0.563 4.883 4.320 0.000 0.000 0.254 143 K C -1.220 175.305 176.600 -0.126 0.000 0.936 143 K CA -0.775 55.447 56.287 -0.108 0.000 0.801 143 K CB 2.307 34.764 32.500 -0.071 0.000 1.139 143 K HN 0.399 nan 8.250 nan 0.000 0.424 144 I N 3.243 123.711 120.570 -0.170 0.000 2.304 144 I HA 0.020 4.190 4.170 0.000 0.000 0.291 144 I C 1.414 177.460 176.117 -0.118 0.000 1.018 144 I CA 0.231 61.401 61.300 -0.217 0.000 1.260 144 I CB 1.001 38.726 38.000 -0.458 0.000 1.390 144 I HN 0.754 nan 8.210 nan 0.000 0.475 145 S N 3.186 118.862 115.700 -0.040 0.000 2.483 145 S HA 0.109 4.579 4.470 0.000 0.000 0.221 145 S C 0.881 175.495 174.600 0.022 0.000 1.030 145 S CA -0.299 57.896 58.200 -0.007 0.000 0.925 145 S CB 0.079 63.285 63.200 0.010 0.000 0.795 145 S HN 0.530 nan 8.310 nan 0.000 0.511 146 S N 2.559 118.302 115.700 0.072 0.000 2.560 146 S HA 0.192 4.662 4.470 0.000 0.000 0.284 146 S C -0.023 174.608 174.600 0.052 0.000 1.327 146 S CA -0.404 57.851 58.200 0.091 0.000 1.055 146 S CB 0.542 63.843 63.200 0.169 0.000 0.868 146 S HN 0.544 nan 8.310 nan 0.000 0.506 147 K N 1.964 122.384 120.400 0.032 0.000 2.382 147 K HA 0.243 4.563 4.320 0.000 0.000 0.275 147 K C -1.133 175.470 176.600 0.006 0.000 1.009 147 K CA -0.216 56.078 56.287 0.012 0.000 0.970 147 K CB 0.339 32.846 32.500 0.011 0.000 0.934 147 K HN 0.356 nan 8.250 nan 0.000 0.479 148 V N 4.266 124.180 119.914 -0.001 0.000 2.448 148 V HA 0.129 4.249 4.120 0.000 0.000 0.295 148 V C -0.437 175.648 176.094 -0.016 0.000 1.025 148 V CA -1.031 61.265 62.300 -0.006 0.000 0.859 148 V CB 1.615 33.453 31.823 0.025 0.000 0.988 148 V HN 0.780 nan 8.190 nan 0.000 0.431 149 N N 4.326 123.010 118.700 -0.026 0.000 3.259 149 N HA 0.214 4.954 4.740 0.000 0.000 0.308 149 N C -0.541 174.961 175.510 -0.014 0.000 1.334 149 N CA 0.190 53.229 53.050 -0.018 0.000 1.202 149 N CB -0.069 38.406 38.487 -0.020 0.000 1.485 149 N HN 0.749 nan 8.380 nan 0.000 0.549 150 D N -0.741 119.652 120.400 -0.011 0.000 2.726 150 D HA 0.083 4.723 4.640 0.000 0.000 0.203 150 D C 0.581 176.876 176.300 -0.009 0.000 1.297 150 D CA -0.206 53.789 54.000 -0.007 0.000 0.863 150 D CB 0.909 41.706 40.800 -0.005 0.000 1.669 150 D HN 0.148 nan 8.370 nan 0.000 0.561 151 K N 2.483 122.879 120.400 -0.007 0.000 2.057 151 K HA -0.159 4.161 4.320 0.000 0.000 0.206 151 K C 1.747 178.340 176.600 -0.012 0.000 1.050 151 K CA 1.356 57.637 56.287 -0.010 0.000 0.935 151 K CB -0.509 31.986 32.500 -0.008 0.000 0.715 151 K HN 0.464 nan 8.250 nan 0.000 0.439 152 Q N 0.296 120.093 119.800 -0.004 0.000 2.050 152 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 152 Q C 2.332 178.322 176.000 -0.016 0.000 0.980 152 Q CA 1.624 57.426 55.803 -0.001 0.000 0.840 152 Q CB -0.730 28.020 28.738 0.019 0.000 0.898 152 Q HN 0.413 nan 8.270 nan 0.000 0.424 153 V N 0.858 120.763 119.914 -0.015 0.000 2.295 153 V HA -0.222 3.898 4.120 0.000 0.000 0.246 153 V C 2.418 178.487 176.094 -0.042 0.000 1.049 153 V CA 1.862 64.150 62.300 -0.020 0.000 1.024 153 V CB -0.723 31.102 31.823 0.004 0.000 0.648 153 V HN 0.272 nan 8.190 nan 0.000 0.447 154 S N -0.557 115.121 115.700 -0.037 0.000 2.359 154 S HA -0.258 4.213 4.470 0.000 0.000 0.224 154 S C 2.045 176.606 174.600 -0.064 0.000 1.035 154 S CA 1.809 59.977 58.200 -0.052 0.000 1.018 154 S CB -0.335 62.842 63.200 -0.037 0.000 0.876 154 S HN 0.678 nan 8.310 nan 0.000 0.448 155 E N 1.174 121.344 120.200 -0.050 0.000 2.049 155 E HA -0.172 4.178 4.350 0.000 0.000 0.198 155 E C 1.673 178.228 176.600 -0.075 0.000 1.007 155 E CA 1.503 57.872 56.400 -0.052 0.000 0.809 155 E CB -0.640 29.039 29.700 -0.034 0.000 0.749 155 E HN 0.550 nan 8.360 nan 0.000 0.450 156 F N 0.120 120.019 119.950 -0.084 0.000 2.161 156 F HA -0.061 4.466 4.527 0.000 0.000 0.300 156 F C 1.606 177.294 175.800 -0.187 0.000 1.089 156 F CA 1.120 59.043 58.000 -0.128 0.000 1.282 156 F CB 0.154 39.078 39.000 -0.127 0.000 1.010 156 F HN 0.026 nan 8.300 nan 0.000 0.485 157 L N 1.057 122.177 121.223 -0.173 0.000 2.653 157 L HA 0.067 4.407 4.340 0.000 0.000 0.231 157 L C 0.700 177.468 176.870 -0.171 0.000 1.153 157 L CA -0.297 54.416 54.840 -0.213 0.000 0.933 157 L CB -0.796 41.105 42.059 -0.262 0.000 1.175 157 L HN 0.040 nan 8.230 nan 0.000 0.473 158 K N -0.858 119.466 120.400 -0.127 0.000 2.336 158 K HA -0.011 4.309 4.320 0.000 0.000 0.262 158 K C 0.022 176.563 176.600 -0.099 0.000 0.992 158 K CA -0.339 55.888 56.287 -0.101 0.000 0.927 158 K CB 0.910 33.363 32.500 -0.078 0.000 0.956 158 K HN -0.139 nan 8.250 nan 0.000 0.495 159 D N 1.408 121.758 120.400 -0.085 0.000 2.149 159 D HA -0.195 4.445 4.640 0.000 0.000 0.198 159 D C 1.568 177.820 176.300 -0.079 0.000 0.990 159 D CA 1.511 55.463 54.000 -0.080 0.000 0.839 159 D CB -0.077 40.683 40.800 -0.065 0.000 0.948 159 D HN 0.777 nan 8.370 nan 0.000 0.460 160 E N 0.042 120.196 120.200 -0.076 0.000 2.153 160 E HA -0.153 4.197 4.350 0.000 0.000 0.194 160 E C 1.573 178.114 176.600 -0.098 0.000 0.988 160 E CA 0.689 57.042 56.400 -0.078 0.000 0.811 160 E CB 0.207 29.868 29.700 -0.066 0.000 0.746 160 E HN 0.137 nan 8.360 nan 0.000 0.466 161 N N -0.174 118.466 118.700 -0.100 0.000 2.207 161 N HA -0.082 4.658 4.740 0.000 0.000 0.182 161 N C 1.611 177.055 175.510 -0.110 0.000 1.020 161 N CA 0.959 53.941 53.050 -0.114 0.000 0.858 161 N CB -0.060 38.357 38.487 -0.117 0.000 0.991 161 N HN 0.220 nan 8.380 nan 0.000 0.427 162 M N 1.176 120.739 119.600 -0.062 0.000 2.349 162 M HA -0.034 4.446 4.480 0.000 0.000 0.266 162 M C 1.855 178.150 176.300 -0.010 0.000 1.076 162 M CA 0.739 56.070 55.300 0.052 0.000 1.126 162 M CB -0.936 31.648 32.600 -0.026 0.000 1.392 162 M HN 0.316 nan 8.290 nan 0.000 0.440 163 E N 1.226 121.374 120.200 -0.086 0.000 2.331 163 E HA -0.194 4.156 4.350 0.000 0.000 0.199 163 E C 1.503 178.023 176.600 -0.133 0.000 1.008 163 E CA 1.675 58.021 56.400 -0.090 0.000 0.843 163 E CB -0.442 29.208 29.700 -0.082 0.000 0.761 163 E HN 0.452 nan 8.360 nan 0.000 0.507 164 K N -0.097 120.136 120.400 -0.277 0.000 2.459 164 K HA 0.103 4.423 4.320 0.000 0.000 0.193 164 K C -0.052 176.290 176.600 -0.430 0.000 1.030 164 K CA 0.242 56.296 56.287 -0.389 0.000 1.026 164 K CB -0.872 31.323 32.500 -0.508 0.000 0.809 164 K HN 0.187 nan 8.250 nan 0.000 0.504 165 F N 1.735 121.712 119.950 0.046 0.000 2.523 165 F HA 0.565 5.092 4.527 -0.000 0.000 0.329 165 F C 0.325 176.149 175.800 0.040 0.000 1.061 165 F CA -1.790 56.278 58.000 0.113 0.000 0.967 165 F CB 1.388 40.528 39.000 0.234 0.000 1.218 165 F HN 0.299 nan 8.300 nan 0.000 0.480 166 N N -1.314 117.576 118.700 0.317 0.000 2.453 166 N HA 0.478 5.218 4.740 0.000 0.000 0.290 166 N C -0.361 175.258 175.510 0.181 0.000 1.250 166 N CA -0.806 52.340 53.050 0.160 0.000 0.815 166 N CB 1.501 40.059 38.487 0.120 0.000 1.381 166 N HN 0.418 nan 8.380 nan 0.000 0.510 167 V N -3.239 116.736 119.914 0.101 0.000 3.633 167 V HA 0.245 4.365 4.120 0.000 0.000 0.283 167 V C 0.740 176.907 176.094 0.122 0.000 1.305 167 V CA -0.246 62.120 62.300 0.111 0.000 1.153 167 V CB -1.405 30.442 31.823 0.041 0.000 0.950 167 V HN 0.740 nan 8.190 nan 0.000 0.432 168 K N 1.347 121.818 120.400 0.117 0.000 2.569 168 K HA -0.020 4.300 4.320 0.000 0.000 0.280 168 K C -0.088 176.562 176.600 0.084 0.000 0.984 168 K CA -0.146 56.194 56.287 0.088 0.000 1.064 168 K CB 0.351 32.898 32.500 0.079 0.000 0.866 168 K HN 0.547 nan 8.250 nan 0.000 0.492 169 L N 4.743 126.005 121.223 0.064 0.000 2.410 169 L HA 0.215 4.555 4.340 0.000 0.000 0.273 169 L C 1.043 177.939 176.870 0.043 0.000 1.144 169 L CA 1.770 56.645 54.840 0.058 0.000 0.863 169 L CB 0.573 42.665 42.059 0.055 0.000 1.140 169 L HN 0.959 nan 8.230 nan 0.000 0.463 170 G N 2.062 110.881 108.800 0.031 0.000 2.205 170 G HA2 -0.290 3.670 3.960 0.000 0.000 0.261 170 G HA3 -0.290 3.670 3.960 0.000 0.000 0.261 170 G C 0.507 175.387 174.900 -0.033 0.000 0.980 170 G CA 0.362 45.461 45.100 -0.000 0.000 0.632 170 G HN 0.838 nan 8.290 nan 0.000 0.533 171 T N 1.234 115.781 114.554 -0.012 0.000 2.926 171 T HA 0.535 4.885 4.350 0.000 0.000 0.307 171 T C 0.490 175.051 174.700 -0.231 0.000 1.059 171 T CA 0.845 62.913 62.100 -0.053 0.000 1.122 171 T CB 1.492 70.392 68.868 0.053 0.000 0.972 171 T HN 1.566 nan 8.240 nan 0.000 0.545 172 S N 1.417 116.894 115.700 -0.372 0.000 2.550 172 S HA 0.757 5.227 4.470 0.000 0.000 0.270 172 S C -1.760 172.419 174.600 -0.702 0.000 1.145 172 S CA -1.148 56.636 58.200 -0.693 0.000 0.852 172 S CB 2.005 64.904 63.200 -0.502 0.000 1.119 172 S HN 0.412 nan 8.310 nan 0.000 0.465 173 K N 1.239 121.027 120.400 -1.019 0.000 2.502 173 K HA 0.471 4.791 4.320 0.000 0.000 0.257 173 K C -1.722 174.297 176.600 -0.969 0.000 0.938 173 K CA -0.445 55.355 56.287 -0.813 0.000 0.819 173 K CB 1.658 33.628 32.500 -0.884 0.000 1.333 173 K HN 0.900 nan 8.250 nan 0.000 0.434 174 H N 0.708 119.416 119.070 -0.602 0.000 2.472 174 H HA 0.555 5.111 4.556 0.000 0.000 0.338 174 H C -0.694 174.433 175.328 -0.334 0.000 1.133 174 H CA -0.171 55.586 56.048 -0.485 0.000 1.216 174 H CB 0.773 30.407 29.762 -0.214 0.000 1.497 174 H HN 0.222 nan 8.280 nan 0.000 0.500 175 F N 1.446 121.450 119.950 0.090 0.000 2.546 175 F HA 0.332 4.859 4.527 -0.000 0.000 0.320 175 F C -0.727 175.161 175.800 0.146 0.000 1.076 175 F CA -1.274 56.779 58.000 0.088 0.000 0.928 175 F CB 1.049 40.073 39.000 0.041 0.000 1.189 175 F HN 0.450 nan 8.300 nan 0.000 0.465 176 Y N 4.813 125.216 120.300 0.172 0.000 2.373 176 Y HA 0.724 5.274 4.550 0.000 0.000 0.336 176 Y C -0.967 174.887 175.900 -0.076 0.000 0.979 176 Y CA -1.097 57.005 58.100 0.003 0.000 1.080 176 Y CB 1.522 39.960 38.460 -0.037 0.000 1.190 176 Y HN 0.680 nan 8.280 nan 0.000 0.446 177 M N 3.672 122.890 119.600 -0.637 0.000 2.813 177 M HA 0.581 5.061 4.480 0.000 0.000 0.270 177 M C -2.249 173.554 176.300 -0.828 0.000 1.267 177 M CA -0.783 54.197 55.300 -0.535 0.000 0.822 177 M CB 2.485 34.982 32.600 -0.171 0.000 1.671 177 M HN 0.491 nan 8.290 nan 0.000 0.468 178 F N 2.317 122.138 119.950 -0.215 0.000 2.436 178 F HA 0.447 4.974 4.527 -0.000 0.000 0.340 178 F C 0.501 176.242 175.800 -0.097 0.000 1.113 178 F CA -0.399 57.503 58.000 -0.164 0.000 1.022 178 F CB 1.175 40.106 39.000 -0.114 0.000 1.128 178 F HN 0.737 nan 8.300 nan 0.000 0.466 179 N N 0.706 119.432 118.700 0.044 0.000 2.366 179 N HA 0.059 4.799 4.740 0.000 0.000 0.277 179 N C 0.407 175.947 175.510 0.049 0.000 1.275 179 N CA -0.425 52.641 53.050 0.026 0.000 0.964 179 N CB 0.290 38.778 38.487 0.001 0.000 1.167 179 N HN 0.443 nan 8.380 nan 0.000 0.568 180 D N -1.170 119.246 120.400 0.026 0.000 2.354 180 D HA -0.118 4.522 4.640 0.000 0.000 0.216 180 D C 0.057 176.371 176.300 0.023 0.000 0.970 180 D CA 0.947 54.960 54.000 0.021 0.000 0.905 180 D CB -0.266 40.540 40.800 0.010 0.000 0.903 180 D HN 0.514 nan 8.370 nan 0.000 0.508 181 N N 0.020 118.738 118.700 0.030 0.000 2.279 181 N HA 0.009 4.749 4.740 0.000 0.000 0.226 181 N C 0.545 176.082 175.510 0.045 0.000 1.126 181 N CA 0.431 53.499 53.050 0.029 0.000 0.846 181 N CB 0.780 39.282 38.487 0.024 0.000 1.050 181 N HN 0.141 nan 8.380 nan 0.000 0.502 182 K N 0.141 120.578 120.400 0.063 0.000 3.129 182 K HA -0.187 4.133 4.320 0.000 0.000 0.273 182 K C -0.364 176.338 176.600 0.169 0.000 1.123 182 K CA 1.146 57.484 56.287 0.085 0.000 0.800 182 K CB -2.640 29.870 32.500 0.018 0.000 1.238 182 K HN 0.299 nan 8.250 nan 0.000 0.492 183 N N 0.637 119.432 118.700 0.159 0.000 2.372 183 N HA 0.411 5.151 4.740 0.000 0.000 0.291 183 N C -0.100 175.434 175.510 0.039 0.000 1.024 183 N CA 0.132 53.259 53.050 0.129 0.000 0.873 183 N CB 1.880 40.401 38.487 0.057 0.000 1.206 183 N HN 0.698 nan 8.380 nan 0.000 0.486 184 S N 0.475 116.145 115.700 -0.049 0.000 2.510 184 S HA 0.384 4.854 4.470 0.000 0.000 0.279 184 S C 0.366 174.779 174.600 -0.312 0.000 1.284 184 S CA -0.674 57.214 58.200 -0.521 0.000 1.059 184 S CB -0.027 62.900 63.200 -0.455 0.000 0.901 184 S HN 0.320 nan 8.310 nan 0.000 0.491 185 V N -0.083 119.598 119.914 -0.388 0.000 2.769 185 V HA 0.970 5.090 4.120 0.000 0.000 0.312 185 V C -0.056 175.974 176.094 -0.107 0.000 1.061 185 V CA -1.145 61.061 62.300 -0.156 0.000 0.931 185 V CB 1.184 32.956 31.823 -0.086 0.000 1.010 185 V HN 1.210 nan 8.190 nan 0.000 0.433 186 A N 3.295 126.131 122.820 0.027 0.000 2.271 186 A HA 0.879 5.199 4.320 0.000 0.000 0.317 186 A C -0.512 177.133 177.584 0.102 0.000 1.245 186 A CA -0.561 51.541 52.037 0.108 0.000 0.857 186 A CB 1.151 20.232 19.000 0.135 0.000 1.175 186 A HN 1.174 nan 8.150 nan 0.000 0.512 187 V N 1.276 121.282 119.914 0.153 0.000 3.046 187 V HA 0.971 5.091 4.120 0.000 0.000 0.316 187 V C 0.694 176.796 176.094 0.012 0.000 1.104 187 V CA 0.219 62.630 62.300 0.185 0.000 1.006 187 V CB 2.173 34.191 31.823 0.326 0.000 1.058 187 V HN 1.455 nan 8.190 nan 0.000 0.440 188 G N 0.393 109.161 108.800 -0.054 0.000 2.488 188 G HA2 0.658 4.618 3.960 0.000 0.000 0.301 188 G HA3 0.658 4.618 3.960 0.000 0.000 0.301 188 G C -2.022 172.811 174.900 -0.113 0.000 1.339 188 G CA -0.222 44.577 45.100 -0.502 0.000 0.803 188 G HN 1.185 nan 8.290 nan 0.000 0.482 189 Y N -2.098 117.969 120.300 -0.389 0.000 2.625 189 Y HA 0.808 5.358 4.550 -0.000 0.000 0.338 189 Y C -1.403 174.372 175.900 -0.207 0.000 1.123 189 Y CA -1.605 56.398 58.100 -0.161 0.000 1.046 189 Y CB 1.748 40.175 38.460 -0.054 0.000 1.299 189 Y HN 0.531 nan 8.280 nan 0.000 0.464 190 V N 2.512 122.418 119.914 -0.014 0.000 2.407 190 V HA 0.634 4.754 4.120 0.000 0.000 0.291 190 V C 0.456 176.663 176.094 0.189 0.000 1.018 190 V CA -0.493 61.752 62.300 -0.091 0.000 0.842 190 V CB 1.263 33.025 31.823 -0.102 0.000 0.996 190 V HN 1.151 nan 8.190 nan 0.000 0.426 191 G N 2.543 111.495 108.800 0.254 0.000 2.380 191 G HA2 0.229 4.189 3.960 0.000 0.000 0.242 191 G HA3 0.229 4.189 3.960 0.000 0.000 0.242 191 G C 0.517 175.483 174.900 0.111 0.000 1.298 191 G CA -0.067 45.182 45.100 0.247 0.000 0.878 191 G HN 0.875 nan 8.290 nan 0.000 0.542 192 C N 2.136 121.487 119.300 0.086 0.000 2.994 192 C HA 0.654 5.114 4.460 0.000 0.000 0.284 192 C C 1.558 176.584 174.990 0.060 0.000 1.404 192 C CA 0.142 59.196 59.018 0.060 0.000 1.775 192 C CB -1.485 26.278 27.740 0.039 0.000 2.458 192 C HN 1.442 nan 8.230 nan 0.000 0.593 193 G N 1.899 110.737 108.800 0.063 0.000 2.584 193 G HA2 -0.181 3.779 3.960 0.000 0.000 0.229 193 G HA3 -0.181 3.779 3.960 0.000 0.000 0.229 193 G C 0.415 175.342 174.900 0.045 0.000 1.320 193 G CA 0.228 45.361 45.100 0.055 0.000 0.891 193 G HN 0.865 nan 8.290 nan 0.000 0.573 194 S N -1.732 113.993 115.700 0.041 0.000 2.780 194 S HA 0.532 5.002 4.470 0.000 0.000 0.248 194 S C 0.211 174.831 174.600 0.034 0.000 1.036 194 S CA 0.646 58.867 58.200 0.034 0.000 1.061 194 S CB 0.937 64.155 63.200 0.030 0.000 1.037 194 S HN 1.228 nan 8.310 nan 0.000 0.584 195 V N 2.595 122.532 119.914 0.040 0.000 2.465 195 V HA 0.591 4.711 4.120 0.000 0.000 0.279 195 V C 1.609 177.730 176.094 0.045 0.000 1.045 195 V CA 0.005 62.330 62.300 0.041 0.000 0.938 195 V CB 0.848 32.698 31.823 0.044 0.000 0.986 195 V HN 0.441 nan 8.190 nan 0.000 0.467 196 A N 3.737 126.583 122.820 0.043 0.000 1.873 196 A HA -0.091 4.229 4.320 0.000 0.000 0.218 196 A C 1.313 178.931 177.584 0.056 0.000 1.193 196 A CA 1.902 53.967 52.037 0.046 0.000 0.629 196 A CB -0.785 18.240 19.000 0.041 0.000 0.826 196 A HN 0.989 nan 8.150 nan 0.000 0.447 197 D N 0.016 120.449 120.400 0.056 0.000 2.443 197 D HA 0.574 5.214 4.640 0.000 0.000 0.221 197 D C -0.224 176.117 176.300 0.068 0.000 1.097 197 D CA -0.536 53.502 54.000 0.063 0.000 0.865 197 D CB 0.040 40.874 40.800 0.056 0.000 1.034 197 D HN 0.391 nan 8.370 nan 0.000 0.511 198 L N 1.799 123.071 121.223 0.082 0.000 2.456 198 L HA 0.337 4.677 4.340 0.000 0.000 0.272 198 L C 1.498 178.416 176.870 0.079 0.000 1.189 198 L CA -0.445 54.449 54.840 0.089 0.000 0.846 198 L CB 1.242 43.370 42.059 0.114 0.000 1.111 198 L HN 0.619 nan 8.230 nan 0.000 0.475 199 S N 1.304 117.048 115.700 0.073 0.000 2.672 199 S HA 0.105 4.575 4.470 0.000 0.000 0.276 199 S C 0.926 175.544 174.600 0.031 0.000 1.207 199 S CA -0.658 57.572 58.200 0.050 0.000 1.002 199 S CB 1.658 64.898 63.200 0.067 0.000 0.998 199 S HN 0.749 nan 8.310 nan 0.000 0.542 200 E N 1.540 121.696 120.200 -0.073 0.000 2.136 200 E HA -0.283 4.067 4.350 0.000 0.000 0.202 200 E C 1.831 178.470 176.600 0.066 0.000 1.019 200 E CA 2.035 58.300 56.400 -0.224 0.000 0.819 200 E CB -0.778 28.673 29.700 -0.414 0.000 0.739 200 E HN 0.826 nan 8.360 nan 0.000 0.458 201 A N 0.941 123.822 122.820 0.101 0.000 1.968 201 A HA -0.133 4.187 4.320 0.000 0.000 0.217 201 A C 1.829 179.499 177.584 0.144 0.000 1.169 201 A CA 1.433 53.560 52.037 0.149 0.000 0.638 201 A CB -0.258 18.826 19.000 0.141 0.000 0.812 201 A HN 0.255 nan 8.150 nan 0.000 0.446 202 D N -0.610 119.865 120.400 0.125 0.000 2.117 202 D HA -0.156 4.484 4.640 0.000 0.000 0.197 202 D C 1.810 178.202 176.300 0.154 0.000 0.987 202 D CA 1.767 55.839 54.000 0.119 0.000 0.829 202 D CB -0.358 40.503 40.800 0.102 0.000 0.961 202 D HN 0.440 nan 8.370 nan 0.000 0.460 203 M N 1.027 120.756 119.600 0.216 0.000 2.132 203 M HA -0.088 4.392 4.480 0.000 0.000 0.263 203 M C 1.827 178.289 176.300 0.270 0.000 1.065 203 M CA 1.528 57.004 55.300 0.293 0.000 1.122 203 M CB -0.134 32.730 32.600 0.440 0.000 1.365 203 M HN -0.219 nan 8.290 nan 0.000 0.411 204 K N -0.643 119.937 120.400 0.300 0.000 2.074 204 K HA -0.266 4.054 4.320 0.000 0.000 0.209 204 K C 2.244 178.903 176.600 0.099 0.000 1.048 204 K CA 1.943 58.338 56.287 0.179 0.000 0.926 204 K CB -0.139 32.489 32.500 0.213 0.000 0.713 204 K HN 0.257 nan 8.250 nan 0.000 0.444 205 R N 0.185 120.749 120.500 0.106 0.000 2.070 205 R HA -0.107 4.233 4.340 0.000 0.000 0.233 205 R C 2.040 178.367 176.300 0.045 0.000 1.137 205 R CA 1.614 57.755 56.100 0.068 0.000 0.945 205 R CB -0.576 29.766 30.300 0.069 0.000 0.845 205 R HN 0.031 nan 8.270 nan 0.000 0.430 206 V N -0.195 119.760 119.914 0.068 0.000 2.250 206 V HA -0.302 3.818 4.120 0.000 0.000 0.250 206 V C 2.292 178.400 176.094 0.024 0.000 1.060 206 V CA 2.114 64.446 62.300 0.054 0.000 1.030 206 V CB -0.539 31.345 31.823 0.101 0.000 0.643 206 V HN 0.222 nan 8.190 nan 0.000 0.445 207 V N -0.480 119.446 119.914 0.021 0.000 2.332 207 V HA -0.274 3.846 4.120 0.000 0.000 0.248 207 V C 2.299 178.319 176.094 -0.124 0.000 1.055 207 V CA 2.046 64.278 62.300 -0.113 0.000 1.038 207 V CB -0.551 31.131 31.823 -0.235 0.000 0.651 207 V HN 0.453 nan 8.190 nan 0.000 0.450 208 L N -0.475 120.710 121.223 -0.064 0.000 2.046 208 L HA -0.172 4.168 4.340 0.000 0.000 0.208 208 L C 2.635 179.460 176.870 -0.075 0.000 1.077 208 L CA 1.664 56.471 54.840 -0.055 0.000 0.747 208 L CB -0.551 41.504 42.059 -0.007 0.000 0.896 208 L HN 0.299 nan 8.230 nan 0.000 0.432 209 S N -0.228 115.430 115.700 -0.070 0.000 2.383 209 S HA -0.155 4.315 4.470 0.000 0.000 0.227 209 S C 1.802 176.317 174.600 -0.141 0.000 1.026 209 S CA 1.032 59.175 58.200 -0.094 0.000 0.981 209 S CB -0.226 62.918 63.200 -0.093 0.000 0.818 209 S HN 0.210 nan 8.310 nan 0.000 0.472 210 L N 1.663 122.796 121.223 -0.150 0.000 2.046 210 L HA 0.007 4.348 4.340 0.000 0.000 0.208 210 L C 2.180 178.896 176.870 -0.255 0.000 1.077 210 L CA 1.570 56.295 54.840 -0.192 0.000 0.747 210 L CB -0.823 41.137 42.059 -0.164 0.000 0.896 210 L HN 0.126 nan 8.230 nan 0.000 0.432 211 V N -0.403 119.344 119.914 -0.278 0.000 2.490 211 V HA -0.262 3.858 4.120 0.000 0.000 0.250 211 V C 2.675 178.527 176.094 -0.403 0.000 1.061 211 V CA 1.902 63.959 62.300 -0.406 0.000 1.064 211 V CB -1.081 30.534 31.823 -0.347 0.000 0.670 211 V HN 0.766 nan 8.190 nan 0.000 0.461 212 T N -2.208 112.225 114.554 -0.201 0.000 3.007 212 T HA -0.151 4.199 4.350 0.000 0.000 0.270 212 T C 1.607 176.273 174.700 -0.057 0.000 1.107 212 T CA 1.315 63.365 62.100 -0.082 0.000 1.118 212 T CB -0.336 68.520 68.868 -0.020 0.000 0.889 212 T HN 0.444 nan 8.240 nan 0.000 0.506 213 M N 0.154 119.690 119.600 -0.106 0.000 2.506 213 M HA 0.293 4.773 4.480 0.000 0.000 0.260 213 M C 1.918 178.191 176.300 -0.046 0.000 1.104 213 M CA 0.825 56.114 55.300 -0.018 0.000 1.112 213 M CB -0.208 32.322 32.600 -0.117 0.000 1.401 213 M HN 0.222 nan 8.290 nan 0.000 0.473 214 L N -1.302 119.812 121.223 -0.183 0.000 2.307 214 L HA 0.037 4.377 4.340 0.000 0.000 0.211 214 L C 0.628 177.496 176.870 -0.003 0.000 1.099 214 L CA 0.199 54.921 54.840 -0.195 0.000 0.816 214 L CB -0.539 41.187 42.059 -0.555 0.000 0.952 214 L HN 0.236 nan 8.230 nan 0.000 0.455 215 H N 1.211 120.270 119.070 -0.018 0.000 2.652 215 H HA 0.081 4.637 4.556 0.000 0.000 0.349 215 H C 0.110 175.417 175.328 -0.035 0.000 1.099 215 H CA -0.405 55.634 56.048 -0.014 0.000 1.417 215 H CB 0.835 30.589 29.762 -0.013 0.000 1.457 215 H HN 0.085 nan 8.280 nan 0.000 0.568 216 D N 0.588 121.035 120.400 0.078 0.000 3.041 216 D HA -0.225 4.415 4.640 0.000 0.000 0.220 216 D C -0.342 175.950 176.300 -0.013 0.000 1.157 216 D CA 0.699 54.702 54.000 0.006 0.000 0.876 216 D CB -1.231 39.566 40.800 -0.004 0.000 1.107 216 D HN 0.462 nan 8.370 nan 0.000 0.422 217 N N 0.642 119.344 118.700 0.003 0.000 2.549 217 N HA 0.133 4.873 4.740 0.000 0.000 0.281 217 N C -0.929 174.585 175.510 0.007 0.000 1.084 217 N CA -0.427 52.617 53.050 -0.009 0.000 0.862 217 N CB 0.937 39.416 38.487 -0.012 0.000 1.333 217 N HN -0.064 nan 8.380 nan 0.000 0.523 218 K N 3.554 123.954 120.400 0.001 0.000 2.166 218 K HA 0.231 4.551 4.320 0.000 0.000 0.273 218 K C -0.315 176.303 176.600 0.030 0.000 1.095 218 K CA 0.080 56.373 56.287 0.011 0.000 0.985 218 K CB 0.367 32.870 32.500 0.005 0.000 1.172 218 K HN 0.383 nan 8.250 nan 0.000 0.401 219 L N 1.349 122.599 121.223 0.045 0.000 2.334 219 L HA 0.165 4.505 4.340 0.000 0.000 0.276 219 L C 1.373 178.293 176.870 0.083 0.000 1.014 219 L CA -0.272 54.604 54.840 0.060 0.000 0.815 219 L CB 1.957 44.047 42.059 0.052 0.000 1.268 219 L HN 0.531 nan 8.230 nan 0.000 0.428 220 S N 0.646 116.405 115.700 0.098 0.000 2.486 220 S HA 0.084 4.554 4.470 0.000 0.000 0.220 220 S C 0.415 175.124 174.600 0.182 0.000 1.011 220 S CA 0.072 58.352 58.200 0.132 0.000 0.921 220 S CB 0.169 63.461 63.200 0.153 0.000 0.785 220 S HN 0.598 nan 8.310 nan 0.000 0.517 221 K N 0.071 120.565 120.400 0.158 0.000 2.501 221 K HA 0.576 4.896 4.320 0.000 0.000 0.252 221 K C -2.176 174.487 176.600 0.106 0.000 0.934 221 K CA -0.978 55.413 56.287 0.174 0.000 0.797 221 K CB 1.800 34.408 32.500 0.181 0.000 1.270 221 K HN 0.175 nan 8.250 nan 0.000 0.431 222 L N 2.336 123.616 121.223 0.096 0.000 2.346 222 L HA 0.610 4.950 4.340 0.000 0.000 0.276 222 L C -1.360 175.565 176.870 0.090 0.000 1.006 222 L CA 0.221 55.091 54.840 0.049 0.000 0.817 222 L CB 2.245 44.295 42.059 -0.015 0.000 1.272 222 L HN 0.690 nan 8.230 nan 0.000 0.421 223 T N 3.849 118.448 114.554 0.075 0.000 2.861 223 T HA 0.713 5.063 4.350 0.000 0.000 0.287 223 T C -1.163 173.562 174.700 0.042 0.000 1.003 223 T CA -0.463 61.712 62.100 0.125 0.000 0.977 223 T CB 1.768 70.733 68.868 0.162 0.000 0.996 223 T HN 0.360 nan 8.240 nan 0.000 0.448 224 V N 3.211 123.179 119.914 0.091 0.000 2.531 224 V HA 0.487 4.607 4.120 0.000 0.000 0.301 224 V C -0.532 175.574 176.094 0.019 0.000 1.034 224 V CA -0.776 61.516 62.300 -0.015 0.000 0.865 224 V CB 1.991 33.851 31.823 0.061 0.000 0.995 224 V HN 0.743 nan 8.190 nan 0.000 0.424 225 V N 5.323 125.105 119.914 -0.220 0.000 2.347 225 V HA 0.456 4.576 4.120 0.000 0.000 0.280 225 V C -0.509 175.516 176.094 -0.115 0.000 1.021 225 V CA -0.473 61.733 62.300 -0.157 0.000 0.847 225 V CB 1.264 32.704 31.823 -0.639 0.000 0.990 225 V HN 0.654 nan 8.190 nan 0.000 0.444 226 F N 3.361 123.263 119.950 -0.080 0.000 2.421 226 F HA 0.355 4.882 4.527 0.000 0.000 0.358 226 F C 1.267 177.050 175.800 -0.027 0.000 1.115 226 F CA -0.067 57.875 58.000 -0.097 0.000 1.160 226 F CB 0.844 39.744 39.000 -0.168 0.000 1.123 226 F HN 0.539 nan 8.300 nan 0.000 0.508 227 E N 5.206 125.462 120.200 0.094 0.000 2.869 227 E HA 0.220 4.570 4.350 0.000 0.000 0.207 227 E C -0.525 176.122 176.600 0.078 0.000 0.986 227 E CA 0.028 56.489 56.400 0.102 0.000 1.131 227 E CB 0.484 30.253 29.700 0.115 0.000 1.098 227 E HN 0.560 nan 8.360 nan 0.000 0.459 228 I N -3.086 117.545 120.570 0.102 0.000 2.828 228 I HA 0.466 4.636 4.170 0.000 0.000 0.302 228 I C -0.378 175.819 176.117 0.134 0.000 1.101 228 I CA -1.157 60.201 61.300 0.097 0.000 1.031 228 I CB 1.873 39.919 38.000 0.076 0.000 1.231 228 I HN -0.263 nan 8.210 nan 0.000 0.427 229 N N 3.325 122.087 118.700 0.103 0.000 2.470 229 N HA 0.429 5.169 4.740 0.000 0.000 0.268 229 N C -0.869 174.713 175.510 0.121 0.000 1.136 229 N CA 0.029 53.137 53.050 0.097 0.000 0.961 229 N CB 1.781 40.315 38.487 0.078 0.000 1.067 229 N HN 0.601 nan 8.380 nan 0.000 0.468 230 V N -0.111 119.871 119.914 0.113 0.000 2.789 230 V HA 0.480 4.600 4.120 0.000 0.000 0.311 230 V C -0.172 176.040 176.094 0.197 0.000 1.073 230 V CA -1.177 61.213 62.300 0.150 0.000 0.921 230 V CB 1.886 33.816 31.823 0.179 0.000 1.009 230 V HN 0.570 nan 8.190 nan 0.000 0.426 231 D N 2.642 123.153 120.400 0.185 0.000 2.414 231 D HA 0.247 4.887 4.640 0.000 0.000 0.259 231 D C 0.818 177.277 176.300 0.266 0.000 1.269 231 D CA -0.255 53.849 54.000 0.175 0.000 1.028 231 D CB 0.768 41.620 40.800 0.086 0.000 1.093 231 D HN 0.564 nan 8.370 nan 0.000 0.545 232 K N -0.924 119.538 120.400 0.104 0.000 2.057 232 K HA -0.071 4.249 4.320 0.000 0.000 0.207 232 K C 1.736 178.471 176.600 0.225 0.000 1.049 232 K CA 1.052 57.394 56.287 0.091 0.000 0.931 232 K CB -0.111 32.315 32.500 -0.123 0.000 0.714 232 K HN 0.309 nan 8.250 nan 0.000 0.440 233 N N 0.762 119.555 118.700 0.156 0.000 2.188 233 N HA -0.130 4.610 4.740 0.000 0.000 0.184 233 N C 1.652 177.301 175.510 0.232 0.000 1.018 233 N CA 0.824 53.971 53.050 0.161 0.000 0.858 233 N CB -0.103 38.443 38.487 0.098 0.000 0.989 233 N HN 0.047 nan 8.380 nan 0.000 0.426 234 L N 0.164 121.531 121.223 0.240 0.000 2.109 234 L HA 0.049 4.389 4.340 0.000 0.000 0.207 234 L C 1.956 179.058 176.870 0.386 0.000 1.086 234 L CA 1.011 56.026 54.840 0.292 0.000 0.760 234 L CB -0.808 41.386 42.059 0.226 0.000 0.910 234 L HN -0.012 nan 8.230 nan 0.000 0.437 235 F N 0.374 120.434 119.950 0.183 0.000 2.102 235 F HA -0.225 4.302 4.527 0.000 0.000 0.298 235 F C 2.768 178.674 175.800 0.177 0.000 1.105 235 F CA 1.961 60.012 58.000 0.085 0.000 1.239 235 F CB -0.356 38.665 39.000 0.035 0.000 0.991 235 F HN 0.035 nan 8.300 nan 0.000 0.474 236 R N -0.678 119.951 120.500 0.215 0.000 2.091 236 R HA -0.236 4.104 4.340 0.000 0.000 0.238 236 R C 2.444 178.777 176.300 0.055 0.000 1.136 236 R CA 1.945 58.082 56.100 0.061 0.000 0.959 236 R CB -0.952 29.423 30.300 0.125 0.000 0.856 236 R HN 0.414 nan 8.270 nan 0.000 0.437 237 F N 0.685 120.666 119.950 0.051 0.000 2.126 237 F HA -0.253 4.274 4.527 0.000 0.000 0.299 237 F C 1.892 177.696 175.800 0.007 0.000 1.096 237 F CA 1.590 59.619 58.000 0.049 0.000 1.255 237 F CB -0.597 38.453 39.000 0.083 0.000 0.997 237 F HN 0.064 nan 8.300 nan 0.000 0.479 238 F N 0.657 120.554 119.950 -0.089 0.000 2.095 238 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 238 F C 1.899 177.431 175.800 -0.448 0.000 1.104 238 F CA 1.990 59.858 58.000 -0.220 0.000 1.232 238 F CB -0.572 38.407 39.000 -0.035 0.000 0.987 238 F HN -0.018 nan 8.300 nan 0.000 0.475 239 L N -0.074 120.819 121.223 -0.551 0.000 2.056 239 L HA -0.166 4.174 4.340 0.000 0.000 0.207 239 L C 2.366 178.606 176.870 -1.050 0.000 1.078 239 L CA 1.624 55.874 54.840 -0.983 0.000 0.749 239 L CB -0.785 40.794 42.059 -0.799 0.000 0.901 239 L HN 0.180 nan 8.230 nan 0.000 0.433 240 E N -0.408 119.495 120.200 -0.496 0.000 2.077 240 E HA -0.176 4.174 4.350 0.000 0.000 0.193 240 E C 2.063 178.531 176.600 -0.220 0.000 0.989 240 E CA 1.808 58.113 56.400 -0.159 0.000 0.800 240 E CB -0.175 29.512 29.700 -0.022 0.000 0.746 240 E HN 0.419 nan 8.360 nan 0.000 0.452 241 T N 1.579 115.821 114.554 -0.520 0.000 2.777 241 T HA -0.118 4.232 4.350 0.000 0.000 0.266 241 T C 1.818 176.328 174.700 -0.317 0.000 1.040 241 T CA 0.682 62.503 62.100 -0.465 0.000 1.141 241 T CB -0.220 68.181 68.868 -0.779 0.000 0.868 241 T HN 0.010 nan 8.240 nan 0.000 0.444 242 L N 0.732 121.607 121.223 -0.581 0.000 1.989 242 L HA -0.031 4.309 4.340 0.000 0.000 0.211 242 L C 1.977 178.742 176.870 -0.176 0.000 1.071 242 L CA 1.823 56.344 54.840 -0.533 0.000 0.749 242 L CB -1.000 40.519 42.059 -0.899 0.000 0.890 242 L HN 0.111 nan 8.230 nan 0.000 0.431 243 F N -1.215 118.582 119.950 -0.254 0.000 2.075 243 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 243 F C 2.569 178.256 175.800 -0.188 0.000 1.113 243 F CA 1.477 59.257 58.000 -0.366 0.000 1.218 243 F CB -1.601 36.986 39.000 -0.689 0.000 0.984 243 F HN 0.188 nan 8.300 nan 0.000 0.472 244 Y N 1.190 121.595 120.300 0.175 0.000 2.145 244 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 244 Y C 2.355 178.344 175.900 0.148 0.000 1.145 244 Y CA 1.819 60.085 58.100 0.276 0.000 1.148 244 Y CB -0.256 38.333 38.460 0.215 0.000 0.981 244 Y HN -0.049 nan 8.280 nan 0.000 0.507 245 E N -0.954 119.351 120.200 0.176 0.000 2.204 245 E HA -0.206 4.144 4.350 0.000 0.000 0.194 245 E C 1.886 178.549 176.600 0.105 0.000 0.989 245 E CA 0.915 57.363 56.400 0.079 0.000 0.824 245 E CB -0.644 29.084 29.700 0.047 0.000 0.756 245 E HN 0.574 nan 8.360 nan 0.000 0.477 246 Y N 1.014 121.285 120.300 -0.049 0.000 2.220 246 Y HA 0.008 4.558 4.550 -0.000 0.000 0.291 246 Y C 1.047 177.041 175.900 0.156 0.000 1.129 246 Y CA 0.229 58.330 58.100 0.002 0.000 1.161 246 Y CB -0.269 38.186 38.460 -0.009 0.000 0.997 246 Y HN -0.023 nan 8.280 nan 0.000 0.522 247 M N 1.353 120.961 119.600 0.014 0.000 2.251 247 M HA 0.093 4.573 4.480 0.000 0.000 0.343 247 M C -0.636 175.637 176.300 -0.045 0.000 1.245 247 M CA 0.891 56.093 55.300 -0.162 0.000 1.061 247 M CB 0.142 32.480 32.600 -0.435 0.000 1.723 247 M HN 0.092 nan 8.290 nan 0.000 0.449 248 T N 4.280 118.858 114.554 0.041 0.000 2.792 248 T HA 0.237 4.587 4.350 0.000 0.000 0.280 248 T C -1.114 173.636 174.700 0.083 0.000 0.990 248 T CA -0.617 61.518 62.100 0.058 0.000 0.960 248 T CB 0.754 69.647 68.868 0.043 0.000 0.939 248 T HN 0.577 nan 8.240 nan 0.000 0.439 249 D N 2.665 123.133 120.400 0.113 0.000 2.339 249 D HA 0.124 4.764 4.640 0.000 0.000 0.241 249 D C 0.441 176.776 176.300 0.059 0.000 1.183 249 D CA -0.114 53.967 54.000 0.135 0.000 0.859 249 D CB 0.733 41.597 40.800 0.107 0.000 1.067 249 D HN 0.525 nan 8.370 nan 0.000 0.484 250 E N 2.949 123.159 120.200 0.016 0.000 2.651 250 E HA 0.097 4.447 4.350 0.000 0.000 0.208 250 E C 1.276 177.812 176.600 -0.107 0.000 0.997 250 E CA -0.178 56.212 56.400 -0.017 0.000 1.020 250 E CB 0.654 30.348 29.700 -0.010 0.000 1.052 250 E HN 0.390 nan 8.360 nan 0.000 0.465 251 R N -0.139 120.221 120.500 -0.233 0.000 2.127 251 R HA -0.091 4.249 4.340 0.000 0.000 0.238 251 R C 1.055 176.926 176.300 -0.716 0.000 1.134 251 R CA 1.329 57.098 56.100 -0.552 0.000 0.975 251 R CB -0.088 29.688 30.300 -0.874 0.000 0.865 251 R HN 0.119 nan 8.270 nan 0.000 0.447 252 F N 0.318 120.192 119.950 -0.127 0.000 2.695 252 F HA 0.191 4.718 4.527 -0.000 0.000 0.303 252 F C 0.477 176.239 175.800 -0.063 0.000 1.091 252 F CA -0.275 57.645 58.000 -0.134 0.000 1.300 252 F CB 0.372 39.265 39.000 -0.179 0.000 1.071 252 F HN -0.373 nan 8.300 nan 0.000 0.578 253 K N 0.534 120.957 120.400 0.039 0.000 2.249 253 K HA 0.269 4.589 4.320 0.000 0.000 0.280 253 K C 0.743 177.348 176.600 0.008 0.000 1.033 253 K CA 0.071 56.375 56.287 0.028 0.000 0.946 253 K CB 1.796 34.299 32.500 0.005 0.000 1.005 253 K HN 0.049 nan 8.250 nan 0.000 0.469 254 S N 0.793 116.505 115.700 0.021 0.000 3.627 254 S HA -0.067 4.403 4.470 0.000 0.000 0.190 254 S C 1.479 176.085 174.600 0.010 0.000 0.880 254 S CA 0.671 58.880 58.200 0.015 0.000 0.894 254 S CB -0.354 62.865 63.200 0.031 0.000 1.095 254 S HN 0.685 nan 8.310 nan 0.000 0.655 255 T N -0.087 114.475 114.554 0.014 0.000 3.051 255 T HA 0.233 4.583 4.350 0.000 0.000 0.269 255 T C 0.636 175.338 174.700 0.003 0.000 1.127 255 T CA 1.499 63.604 62.100 0.008 0.000 1.107 255 T CB -1.199 67.675 68.868 0.010 0.000 0.898 255 T HN 0.609 nan 8.240 nan 0.000 0.517 263 Y N 0.641 120.916 120.300 -0.042 0.000 2.376 263 Y HA 0.627 5.177 4.550 0.000 0.000 0.325 263 Y C 1.603 177.543 175.900 0.066 0.000 1.199 263 Y CA -0.690 57.389 58.100 -0.035 0.000 1.206 263 Y CB 1.384 39.707 38.460 -0.227 0.000 1.229 263 Y HN 0.794 nan 8.280 nan 0.000 0.480 264 I N -0.434 120.353 120.570 0.361 0.000 2.892 264 I HA 0.094 4.264 4.170 0.000 0.000 0.287 264 I C 0.340 176.511 176.117 0.090 0.000 1.205 264 I CA -0.243 61.176 61.300 0.199 0.000 1.409 264 I CB 0.773 38.881 38.000 0.181 0.000 1.367 264 I HN 0.667 nan 8.210 nan 0.000 0.597 265 K N 1.971 122.342 120.400 -0.048 0.000 2.323 265 K HA 0.224 4.544 4.320 0.000 0.000 0.197 265 K C -0.142 176.109 176.600 -0.582 0.000 1.043 265 K CA 0.402 56.490 56.287 -0.330 0.000 0.997 265 K CB 0.092 32.317 32.500 -0.458 0.000 0.807 265 K HN 0.610 nan 8.250 nan 0.000 0.497 266 H N -0.405 118.709 119.070 0.073 0.000 2.821 266 H HA 0.376 4.932 4.556 -0.000 0.000 0.373 266 H C -1.513 173.866 175.328 0.086 0.000 1.165 266 H CA -1.081 55.009 56.048 0.071 0.000 1.154 266 H CB 2.140 31.947 29.762 0.076 0.000 1.765 266 H HN -0.151 nan 8.280 nan 0.000 0.549 267 L N 1.232 122.577 121.223 0.204 0.000 2.441 267 L HA 0.557 4.897 4.340 0.000 0.000 0.270 267 L C -0.306 176.657 176.870 0.154 0.000 0.973 267 L CA -0.198 54.743 54.840 0.168 0.000 0.842 267 L CB 1.676 43.836 42.059 0.168 0.000 1.239 267 L HN 0.792 nan 8.230 nan 0.000 0.406 268 G N 3.853 112.760 108.800 0.178 0.000 2.367 268 G HA2 0.617 4.577 3.960 0.000 0.000 0.314 268 G HA3 0.617 4.577 3.960 0.000 0.000 0.314 268 G C -1.468 173.536 174.900 0.173 0.000 1.130 268 G CA -0.475 44.736 45.100 0.186 0.000 0.864 268 G HN 0.502 nan 8.290 nan 0.000 0.486 269 V N 2.077 122.035 119.914 0.072 0.000 2.577 269 V HA 0.351 4.471 4.120 0.000 0.000 0.303 269 V C -1.332 174.776 176.094 0.024 0.000 1.042 269 V CA -0.806 61.591 62.300 0.161 0.000 0.872 269 V CB 1.340 33.293 31.823 0.217 0.000 0.998 269 V HN 0.683 nan 8.190 nan 0.000 0.423 270 Y N 5.010 125.412 120.300 0.170 0.000 2.341 270 Y HA 0.802 5.352 4.550 0.000 0.000 0.337 270 Y C 0.037 175.980 175.900 0.071 0.000 1.014 270 Y CA -0.555 57.622 58.100 0.128 0.000 1.111 270 Y CB 1.857 40.365 38.460 0.080 0.000 1.194 270 Y HN 0.584 nan 8.280 nan 0.000 0.462 271 I N 2.389 123.008 120.570 0.081 0.000 2.882 271 I HA 0.268 4.438 4.170 0.000 0.000 0.298 271 I C -1.412 174.660 176.117 -0.075 0.000 1.462 271 I CA -0.805 60.441 61.300 -0.090 0.000 1.000 271 I CB 1.666 39.338 38.000 -0.547 0.000 1.340 271 I HN 0.572 nan 8.210 nan 0.000 0.462 272 N N 4.923 123.591 118.700 -0.053 0.000 2.453 272 N HA 0.146 4.886 4.740 0.000 0.000 0.253 272 N C -0.391 175.140 175.510 0.034 0.000 1.252 272 N CA 0.400 53.456 53.050 0.009 0.000 0.917 272 N CB 0.262 38.767 38.487 0.032 0.000 1.117 272 N HN 0.617 nan 8.380 nan 0.000 0.442 273 N N -0.059 118.672 118.700 0.051 0.000 2.705 273 N HA -0.221 4.519 4.740 0.000 0.000 0.255 273 N C 0.655 176.219 175.510 0.089 0.000 1.008 273 N CA 0.670 53.754 53.050 0.057 0.000 0.742 273 N CB -0.972 37.548 38.487 0.056 0.000 0.906 273 N HN 0.682 nan 8.380 nan 0.000 0.541 274 A N 0.011 122.850 122.820 0.031 0.000 1.978 274 A HA -0.194 4.126 4.320 0.000 0.000 0.220 274 A C 1.860 179.437 177.584 -0.013 0.000 1.170 274 A CA 1.647 53.676 52.037 -0.013 0.000 0.636 274 A CB -0.018 18.948 19.000 -0.057 0.000 0.810 274 A HN 0.350 nan 8.150 nan 0.000 0.448 275 D N -0.687 119.698 120.400 -0.025 0.000 2.264 275 D HA -0.100 4.540 4.640 0.000 0.000 0.208 275 D C 2.198 178.446 176.300 -0.088 0.000 0.966 275 D CA 1.800 55.771 54.000 -0.049 0.000 0.864 275 D CB -0.196 40.581 40.800 -0.039 0.000 0.933 275 D HN 0.666 nan 8.370 nan 0.000 0.499 276 T N -2.648 111.821 114.554 -0.142 0.000 3.043 276 T HA -0.086 4.264 4.350 0.000 0.000 0.263 276 T C 1.843 176.292 174.700 -0.419 0.000 1.094 276 T CA 0.514 62.443 62.100 -0.286 0.000 1.127 276 T CB -0.380 68.254 68.868 -0.390 0.000 0.905 276 T HN 0.124 nan 8.240 nan 0.000 0.490 277 Y N 1.149 121.279 120.300 -0.284 0.000 2.476 277 Y HA 0.396 4.946 4.550 0.000 0.000 0.283 277 Y C 2.595 178.374 175.900 -0.201 0.000 1.109 277 Y CA -0.111 57.737 58.100 -0.419 0.000 1.246 277 Y CB -0.005 37.836 38.460 -1.033 0.000 1.068 277 Y HN 0.063 nan 8.280 nan 0.000 0.552 278 K N 0.437 120.829 120.400 -0.012 0.000 2.097 278 K HA -0.304 4.016 4.320 0.000 0.000 0.214 278 K C 2.191 178.821 176.600 0.050 0.000 1.052 278 K CA 2.327 58.626 56.287 0.021 0.000 0.932 278 K CB -0.257 32.229 32.500 -0.023 0.000 0.716 278 K HN 0.431 nan 8.250 nan 0.000 0.455 279 E N 0.868 121.074 120.200 0.009 0.000 2.338 279 E HA -0.145 4.205 4.350 0.000 0.000 0.197 279 E C 1.267 177.889 176.600 0.036 0.000 1.007 279 E CA 1.039 57.443 56.400 0.007 0.000 0.849 279 E CB -0.338 29.344 29.700 -0.030 0.000 0.774 279 E HN 0.368 nan 8.360 nan 0.000 0.506 280 E N 0.194 120.459 120.200 0.108 0.000 2.427 280 E HA 0.067 4.417 4.350 0.000 0.000 0.196 280 E C 2.155 178.838 176.600 0.139 0.000 1.028 280 E CA 0.750 57.236 56.400 0.144 0.000 0.864 280 E CB 0.038 29.942 29.700 0.340 0.000 0.813 280 E HN 0.453 nan 8.360 nan 0.000 0.514 281 V N 1.632 121.648 119.914 0.170 0.000 2.270 281 V HA -0.190 3.930 4.120 0.000 0.000 0.245 281 V C 2.173 178.347 176.094 0.133 0.000 1.043 281 V CA 1.594 63.993 62.300 0.165 0.000 1.014 281 V CB -0.183 31.739 31.823 0.164 0.000 0.645 281 V HN 0.129 nan 8.190 nan 0.000 0.447 282 E N -0.162 120.091 120.200 0.089 0.000 2.158 282 E HA -0.144 4.206 4.350 0.000 0.000 0.191 282 E C 2.117 178.757 176.600 0.068 0.000 0.982 282 E CA 0.692 57.142 56.400 0.084 0.000 0.823 282 E CB -0.198 29.537 29.700 0.057 0.000 0.766 282 E HN 0.537 nan 8.360 nan 0.000 0.468 283 K N 0.880 121.276 120.400 -0.007 0.000 2.032 283 K HA -0.144 4.176 4.320 0.000 0.000 0.209 283 K C 2.059 178.568 176.600 -0.151 0.000 1.048 283 K CA 1.424 57.619 56.287 -0.154 0.000 0.927 283 K CB -0.086 32.259 32.500 -0.257 0.000 0.712 283 K HN 0.061 nan 8.250 nan 0.000 0.441 284 A N 1.339 124.149 122.820 -0.016 0.000 1.940 284 A HA -0.205 4.115 4.320 0.000 0.000 0.219 284 A C 2.148 179.949 177.584 0.361 0.000 1.176 284 A CA 1.620 53.730 52.037 0.120 0.000 0.631 284 A CB -0.580 18.447 19.000 0.045 0.000 0.814 284 A HN 0.360 nan 8.150 nan 0.000 0.446 285 R N -0.495 120.216 120.500 0.353 0.000 2.073 285 R HA -0.107 4.233 4.340 0.000 0.000 0.234 285 R C 2.035 178.616 176.300 0.468 0.000 1.134 285 R CA 1.814 58.131 56.100 0.362 0.000 0.952 285 R CB -0.389 30.002 30.300 0.152 0.000 0.850 285 R HN 0.378 nan 8.270 nan 0.000 0.433 286 V N 0.058 120.221 119.914 0.416 0.000 2.270 286 V HA -0.257 3.863 4.120 0.000 0.000 0.245 286 V C 2.089 178.579 176.094 0.660 0.000 1.043 286 V CA 1.593 64.225 62.300 0.553 0.000 1.014 286 V CB -0.789 31.247 31.823 0.355 0.000 0.645 286 V HN 0.291 nan 8.190 nan 0.000 0.447 287 Y N 0.081 120.553 120.300 0.287 0.000 2.151 287 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 287 Y C 2.551 178.584 175.900 0.221 0.000 1.166 287 Y CA 1.540 59.771 58.100 0.218 0.000 1.163 287 Y CB -1.343 37.214 38.460 0.161 0.000 0.974 287 Y HN 0.497 nan 8.280 nan 0.000 0.511 288 Y N -0.653 119.884 120.300 0.395 0.000 2.114 288 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 288 Y C 2.327 178.429 175.900 0.338 0.000 1.143 288 Y CA 1.595 59.895 58.100 0.335 0.000 1.135 288 Y CB -1.302 37.388 38.460 0.384 0.000 0.980 288 Y HN 0.032 nan 8.280 nan 0.000 0.499 289 F N 1.207 120.920 119.950 -0.394 0.000 2.186 289 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 289 F C 2.441 178.099 175.800 -0.238 0.000 1.090 289 F CA 1.541 59.239 58.000 -0.503 0.000 1.307 289 F CB -0.889 37.975 39.000 -0.226 0.000 1.019 289 F HN 0.157 nan 8.300 nan 0.000 0.489 290 G N -0.606 108.198 108.800 0.007 0.000 2.529 290 G HA2 -0.322 3.638 3.960 0.000 0.000 0.219 290 G HA3 -0.322 3.638 3.960 0.000 0.000 0.219 290 G C 1.666 176.484 174.900 -0.137 0.000 1.177 290 G CA 1.649 46.762 45.100 0.021 0.000 0.773 290 G HN 0.382 nan 8.290 nan 0.000 0.573 291 T N -0.515 113.969 114.554 -0.116 0.000 2.777 291 T HA -0.109 4.241 4.350 0.000 0.000 0.266 291 T C 2.013 176.677 174.700 -0.061 0.000 1.040 291 T CA 1.252 63.283 62.100 -0.114 0.000 1.141 291 T CB -0.293 68.478 68.868 -0.162 0.000 0.868 291 T HN 0.337 nan 8.240 nan 0.000 0.444 292 Y N 0.729 120.885 120.300 -0.239 0.000 2.242 292 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 292 Y C 2.191 177.853 175.900 -0.397 0.000 1.137 292 Y CA 0.613 58.586 58.100 -0.211 0.000 1.181 292 Y CB -0.518 37.647 38.460 -0.492 0.000 0.989 292 Y HN 0.307 nan 8.280 nan 0.000 0.527 293 Y N 0.264 120.015 120.300 -0.914 0.000 2.163 293 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 293 Y C 2.452 178.038 175.900 -0.523 0.000 1.136 293 Y CA 1.792 59.331 58.100 -0.935 0.000 1.147 293 Y CB -0.897 36.871 38.460 -1.153 0.000 0.987 293 Y HN 0.106 nan 8.280 nan 0.000 0.509 294 A N -0.628 122.006 122.820 -0.309 0.000 1.908 294 A HA -0.251 4.069 4.320 0.000 0.000 0.218 294 A C 2.513 179.938 177.584 -0.264 0.000 1.181 294 A CA 2.176 54.067 52.037 -0.242 0.000 0.627 294 A CB -1.518 17.431 19.000 -0.086 0.000 0.818 294 A HN 0.552 nan 8.150 nan 0.000 0.445 295 S N -0.740 114.814 115.700 -0.245 0.000 2.368 295 S HA -0.250 4.220 4.470 0.000 0.000 0.225 295 S C 2.139 176.549 174.600 -0.317 0.000 1.030 295 S CA 1.721 59.808 58.200 -0.188 0.000 0.999 295 S CB -0.455 62.707 63.200 -0.064 0.000 0.844 295 S HN 0.674 nan 8.310 nan 0.000 0.459 296 Q N 0.188 119.647 119.800 -0.567 0.000 2.135 296 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 296 Q C 2.267 178.085 176.000 -0.304 0.000 0.981 296 Q CA 1.648 57.161 55.803 -0.483 0.000 0.856 296 Q CB -0.317 28.048 28.738 -0.621 0.000 0.902 296 Q HN 0.555 nan 8.270 nan 0.000 0.425 297 L N -0.147 120.853 121.223 -0.371 0.000 2.072 297 L HA -0.134 4.206 4.340 0.000 0.000 0.205 297 L C 2.260 179.060 176.870 -0.117 0.000 1.079 297 L CA 0.789 55.469 54.840 -0.266 0.000 0.752 297 L CB -0.289 41.564 42.059 -0.344 0.000 0.906 297 L HN 0.226 nan 8.230 nan 0.000 0.436 298 I N 0.065 120.590 120.570 -0.075 0.000 2.315 298 I HA -0.217 3.953 4.170 0.000 0.000 0.248 298 I C 2.700 178.883 176.117 0.111 0.000 1.117 298 I CA 1.084 62.417 61.300 0.055 0.000 1.404 298 I CB -0.388 37.693 38.000 0.134 0.000 1.071 298 I HN 0.163 nan 8.210 nan 0.000 0.419 299 A N 0.950 123.813 122.820 0.072 0.000 2.066 299 A HA 0.222 4.542 4.320 0.000 0.000 0.218 299 A C 1.574 179.128 177.584 -0.050 0.000 1.157 299 A CA 0.617 52.713 52.037 0.099 0.000 0.670 299 A CB -0.596 18.442 19.000 0.063 0.000 0.804 299 A HN 0.324 nan 8.150 nan 0.000 0.453 300 A N 1.150 123.942 122.820 -0.047 0.000 2.548 300 A HA 0.449 4.769 4.320 0.000 0.000 0.247 300 A C -2.321 175.171 177.584 -0.153 0.000 1.067 300 A CA -0.802 51.170 52.037 -0.107 0.000 0.757 300 A CB -0.398 18.630 19.000 0.047 0.000 0.996 300 A HN 0.271 nan 8.150 nan 0.000 0.504 301 P HA 0.167 nan 4.420 nan 0.000 0.272 301 P C 0.813 178.109 177.300 -0.006 0.000 1.240 301 P CA -0.224 62.789 63.100 -0.144 0.000 0.791 301 P CB 0.709 32.293 31.700 -0.193 0.000 0.978 302 S N 0.556 116.239 115.700 -0.029 0.000 2.447 302 S HA -0.115 4.355 4.470 0.000 0.000 0.233 302 S C 1.485 176.048 174.600 -0.061 0.000 1.006 302 S CA 1.059 59.243 58.200 -0.027 0.000 0.957 302 S CB -0.857 62.310 63.200 -0.055 0.000 0.773 302 S HN 0.628 nan 8.310 nan 0.000 0.507 303 N N 0.725 119.392 118.700 -0.055 0.000 2.331 303 N HA -0.107 4.633 4.740 0.000 0.000 0.180 303 N C 1.240 176.670 175.510 -0.133 0.000 1.019 303 N CA 1.146 54.146 53.050 -0.084 0.000 0.881 303 N CB -0.697 37.721 38.487 -0.115 0.000 0.972 303 N HN 0.452 nan 8.380 nan 0.000 0.435 304 Y N 0.536 120.804 120.300 -0.054 0.000 2.206 304 Y HA 0.115 4.665 4.550 0.000 0.000 0.292 304 Y C 1.185 177.052 175.900 -0.055 0.000 1.123 304 Y CA 0.588 58.685 58.100 -0.005 0.000 1.142 304 Y CB -0.101 38.419 38.460 0.099 0.000 1.006 304 Y HN 0.138 nan 8.280 nan 0.000 0.518 305 C N 2.876 122.224 119.300 0.080 0.000 2.250 305 C HA 0.485 4.946 4.460 0.000 0.000 0.319 305 C C -0.395 174.535 174.990 -0.101 0.000 1.124 305 C CA -0.925 58.089 59.018 -0.007 0.000 1.527 305 C CB -2.504 25.241 27.740 0.007 0.000 2.001 305 C HN 0.548 nan 8.230 nan 0.000 0.435 306 N N 4.100 122.663 118.700 -0.228 0.000 2.653 306 N HA 0.666 5.406 4.740 0.000 0.000 0.294 306 N C -2.509 172.832 175.510 -0.282 0.000 1.305 306 N CA -1.721 51.072 53.050 -0.427 0.000 0.827 306 N CB 0.694 38.477 38.487 -1.173 0.000 1.415 306 N HN 0.046 nan 8.380 nan 0.000 0.546 307 P HA -0.133 nan 4.420 nan 0.000 0.216 307 P C 1.048 178.332 177.300 -0.028 0.000 1.150 307 P CA 0.889 63.956 63.100 -0.054 0.000 0.837 307 P CB 0.203 31.930 31.700 0.045 0.000 0.786 308 V N 0.154 120.037 119.914 -0.051 0.000 2.283 308 V HA -0.192 3.928 4.120 0.000 0.000 0.243 308 V C 2.499 178.585 176.094 -0.014 0.000 1.039 308 V CA 2.436 64.742 62.300 0.011 0.000 1.016 308 V CB -1.653 30.209 31.823 0.065 0.000 0.650 308 V HN 0.245 nan 8.190 nan 0.000 0.449 309 S N 0.198 115.859 115.700 -0.065 0.000 2.428 309 S HA -0.119 4.351 4.470 0.000 0.000 0.230 309 S C 1.904 176.493 174.600 -0.018 0.000 1.014 309 S CA 1.311 59.493 58.200 -0.030 0.000 0.957 309 S CB -0.420 62.761 63.200 -0.031 0.000 0.784 309 S HN 0.366 nan 8.310 nan 0.000 0.499 310 L N 3.130 124.331 121.223 -0.036 0.000 2.023 310 L HA -0.001 4.339 4.340 0.000 0.000 0.205 310 L C 2.678 179.548 176.870 0.001 0.000 1.073 310 L CA 2.303 57.129 54.840 -0.024 0.000 0.745 310 L CB -1.372 40.665 42.059 -0.036 0.000 0.900 310 L HN 0.524 nan 8.230 nan 0.000 0.435 311 S N -0.457 115.249 115.700 0.011 0.000 2.370 311 S HA -0.218 4.252 4.470 0.000 0.000 0.226 311 S C 1.878 176.489 174.600 0.018 0.000 1.033 311 S CA 1.383 59.602 58.200 0.031 0.000 1.011 311 S CB -1.041 62.196 63.200 0.060 0.000 0.852 311 S HN 0.555 nan 8.310 nan 0.000 0.457 312 N N 2.889 121.599 118.700 0.017 0.000 2.094 312 N HA -0.012 4.728 4.740 0.000 0.000 0.191 312 N C 1.959 177.474 175.510 0.007 0.000 1.023 312 N CA 1.634 54.687 53.050 0.006 0.000 0.857 312 N CB -1.071 37.429 38.487 0.021 0.000 1.013 312 N HN 0.652 nan 8.380 nan 0.000 0.426 313 A N 0.756 123.596 122.820 0.033 0.000 1.902 313 A HA 0.033 4.353 4.320 0.000 0.000 0.217 313 A C 2.353 180.000 177.584 0.105 0.000 1.181 313 A CA 1.949 54.035 52.037 0.081 0.000 0.623 313 A CB -0.898 18.139 19.000 0.061 0.000 0.818 313 A HN 0.319 nan 8.150 nan 0.000 0.443 314 A N -0.594 122.265 122.820 0.065 0.000 1.933 314 A HA 0.002 4.322 4.320 0.000 0.000 0.218 314 A C 2.226 179.773 177.584 -0.060 0.000 1.175 314 A CA 1.744 53.813 52.037 0.054 0.000 0.628 314 A CB -0.917 18.117 19.000 0.056 0.000 0.814 314 A HN 0.376 nan 8.150 nan 0.000 0.444 315 V N 0.050 119.860 119.914 -0.173 0.000 2.287 315 V HA -0.297 3.823 4.120 0.000 0.000 0.248 315 V C 2.564 178.444 176.094 -0.356 0.000 1.053 315 V CA 2.449 64.439 62.300 -0.517 0.000 1.027 315 V CB -0.667 30.865 31.823 -0.485 0.000 0.646 315 V HN 0.815 nan 8.190 nan 0.000 0.447 316 E N -0.187 119.932 120.200 -0.134 0.000 2.047 316 E HA -0.258 4.092 4.350 0.000 0.000 0.191 316 E C 2.211 178.797 176.600 -0.024 0.000 0.987 316 E CA 1.508 57.879 56.400 -0.049 0.000 0.799 316 E CB -0.171 29.558 29.700 0.050 0.000 0.752 316 E HN 0.439 nan 8.360 nan 0.000 0.449 317 L N 0.978 122.230 121.223 0.049 0.000 2.012 317 L HA -0.156 4.184 4.340 0.000 0.000 0.210 317 L C 2.331 179.195 176.870 -0.010 0.000 1.073 317 L CA 2.284 57.154 54.840 0.051 0.000 0.748 317 L CB -0.668 41.438 42.059 0.078 0.000 0.891 317 L HN 0.218 nan 8.230 nan 0.000 0.431 318 A N -1.264 121.535 122.820 -0.034 0.000 1.933 318 A HA -0.268 4.052 4.320 0.000 0.000 0.218 318 A C 2.191 179.801 177.584 0.044 0.000 1.175 318 A CA 1.915 53.961 52.037 0.016 0.000 0.628 318 A CB -0.566 18.464 19.000 0.051 0.000 0.814 318 A HN 0.680 nan 8.150 nan 0.000 0.444 319 Q N -0.487 119.305 119.800 -0.013 0.000 2.119 319 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 319 Q C 1.907 177.903 176.000 -0.007 0.000 0.972 319 Q CA 1.447 57.267 55.803 0.029 0.000 0.847 319 Q CB -0.142 28.597 28.738 0.002 0.000 0.903 319 Q HN 0.630 nan 8.270 nan 0.000 0.433 320 K N 0.168 120.535 120.400 -0.054 0.000 2.283 320 K HA -0.045 4.275 4.320 0.000 0.000 0.202 320 K C 1.470 178.041 176.600 -0.048 0.000 1.048 320 K CA 0.739 56.972 56.287 -0.090 0.000 0.948 320 K CB 0.231 32.617 32.500 -0.191 0.000 0.742 320 K HN 0.192 nan 8.250 nan 0.000 0.458 321 L N 0.146 121.361 121.223 -0.014 0.000 2.766 321 L HA 0.124 4.464 4.340 0.000 0.000 0.242 321 L C -0.206 176.683 176.870 0.032 0.000 1.136 321 L CA -0.173 54.663 54.840 -0.005 0.000 0.933 321 L CB 0.188 42.237 42.059 -0.016 0.000 1.241 321 L HN 0.195 nan 8.230 nan 0.000 0.522 322 N N 1.187 119.915 118.700 0.047 0.000 2.754 322 N HA -0.153 4.587 4.740 0.000 0.000 0.248 322 N C -0.326 175.244 175.510 0.101 0.000 1.093 322 N CA 0.733 53.825 53.050 0.069 0.000 0.699 322 N CB -1.337 37.178 38.487 0.047 0.000 1.016 322 N HN 0.278 nan 8.380 nan 0.000 0.552 323 L N 0.553 121.854 121.223 0.130 0.000 2.421 323 L HA 0.296 4.636 4.340 0.000 0.000 0.263 323 L C 1.156 178.141 176.870 0.191 0.000 1.122 323 L CA -0.517 54.425 54.840 0.170 0.000 0.804 323 L CB 0.693 42.856 42.059 0.173 0.000 1.150 323 L HN -0.011 nan 8.230 nan 0.000 0.457 324 E N 0.799 121.091 120.200 0.154 0.000 2.366 324 E HA 0.291 4.641 4.350 0.000 0.000 0.266 324 E C -1.501 175.218 176.600 0.199 0.000 1.051 324 E CA -0.101 56.360 56.400 0.102 0.000 0.884 324 E CB 0.980 30.695 29.700 0.026 0.000 1.006 324 E HN 0.427 nan 8.360 nan 0.000 0.417 325 Y N -0.747 119.586 120.300 0.055 0.000 2.513 325 Y HA 0.577 5.127 4.550 0.000 0.000 0.340 325 Y C -1.233 174.704 175.900 0.061 0.000 1.055 325 Y CA -1.252 56.896 58.100 0.080 0.000 1.020 325 Y CB 1.395 39.915 38.460 0.100 0.000 1.301 325 Y HN 0.247 nan 8.280 nan 0.000 0.453 326 K N 4.222 124.752 120.400 0.216 0.000 2.471 326 K HA 0.598 4.918 4.320 0.000 0.000 0.252 326 K C -1.802 175.000 176.600 0.335 0.000 0.938 326 K CA -0.800 55.594 56.287 0.178 0.000 0.796 326 K CB 1.373 33.939 32.500 0.110 0.000 1.161 326 K HN 0.758 nan 8.250 nan 0.000 0.425 327 I N 5.532 126.290 120.570 0.314 0.000 2.355 327 I HA 0.241 4.411 4.170 0.000 0.000 0.288 327 I C -0.521 175.734 176.117 0.230 0.000 0.999 327 I CA -0.933 60.537 61.300 0.283 0.000 1.163 327 I CB 0.928 39.073 38.000 0.242 0.000 1.316 327 I HN 0.489 nan 8.210 nan 0.000 0.454 328 L N 6.013 127.388 121.223 0.252 0.000 2.290 328 L HA 0.569 4.909 4.340 0.000 0.000 0.284 328 L C 0.978 177.958 176.870 0.183 0.000 1.078 328 L CA 0.341 55.287 54.840 0.177 0.000 0.815 328 L CB 1.028 43.137 42.059 0.083 0.000 1.162 328 L HN 0.703 nan 8.230 nan 0.000 0.435 329 G N 1.895 110.771 108.800 0.126 0.000 2.613 329 G HA2 0.461 4.421 3.960 0.000 0.000 0.303 329 G HA3 0.461 4.421 3.960 0.000 0.000 0.303 329 G C 0.874 175.814 174.900 0.067 0.000 1.312 329 G CA -0.601 44.560 45.100 0.102 0.000 1.036 329 G HN 0.355 nan 8.290 nan 0.000 0.513 330 V N -0.098 119.837 119.914 0.035 0.000 2.282 330 V HA -0.195 3.925 4.120 0.000 0.000 0.249 330 V C 2.930 179.028 176.094 0.007 0.000 1.057 330 V CA 2.445 64.744 62.300 -0.001 0.000 1.032 330 V CB -0.558 31.255 31.823 -0.016 0.000 0.645 330 V HN 0.685 nan 8.190 nan 0.000 0.447 331 K N 0.144 120.555 120.400 0.018 0.000 2.009 331 K HA -0.230 4.090 4.320 0.000 0.000 0.210 331 K C 2.248 178.861 176.600 0.023 0.000 1.049 331 K CA 2.010 58.309 56.287 0.018 0.000 0.929 331 K CB -0.314 32.199 32.500 0.022 0.000 0.714 331 K HN 0.565 nan 8.250 nan 0.000 0.440 332 E N 0.006 120.226 120.200 0.033 0.000 2.150 332 E HA -0.161 4.189 4.350 0.000 0.000 0.193 332 E C 1.724 178.340 176.600 0.026 0.000 0.985 332 E CA 0.857 57.277 56.400 0.034 0.000 0.814 332 E CB 0.028 29.755 29.700 0.046 0.000 0.752 332 E HN 0.254 nan 8.360 nan 0.000 0.466 333 L N 0.367 121.607 121.223 0.028 0.000 2.156 333 L HA -0.104 4.236 4.340 0.000 0.000 0.208 333 L C 2.258 179.141 176.870 0.022 0.000 1.095 333 L CA 0.955 55.813 54.840 0.031 0.000 0.770 333 L CB -0.194 41.897 42.059 0.053 0.000 0.914 333 L HN 0.120 nan 8.230 nan 0.000 0.439 334 E N -0.059 120.148 120.200 0.010 0.000 2.046 334 E HA -0.231 4.119 4.350 0.000 0.000 0.190 334 E C 2.015 178.624 176.600 0.016 0.000 0.982 334 E CA 0.817 57.222 56.400 0.008 0.000 0.800 334 E CB 0.084 29.785 29.700 0.002 0.000 0.756 334 E HN 0.272 nan 8.360 nan 0.000 0.449 335 E N 0.945 121.155 120.200 0.017 0.000 2.097 335 E HA -0.169 4.181 4.350 0.000 0.000 0.196 335 E C 1.701 178.314 176.600 0.022 0.000 1.000 335 E CA 1.010 57.421 56.400 0.018 0.000 0.804 335 E CB -0.073 29.639 29.700 0.019 0.000 0.740 335 E HN 0.186 nan 8.360 nan 0.000 0.454 336 L N 0.170 121.409 121.223 0.026 0.000 2.610 336 L HA 0.050 4.390 4.340 0.000 0.000 0.232 336 L C 0.367 177.260 176.870 0.038 0.000 1.149 336 L CA 0.370 55.229 54.840 0.032 0.000 0.872 336 L CB -0.169 41.913 42.059 0.038 0.000 0.992 336 L HN 0.079 nan 8.230 nan 0.000 0.447 337 K N -0.363 120.059 120.400 0.036 0.000 3.218 337 K HA -0.177 4.143 4.320 0.000 0.000 0.276 337 K C -0.044 176.590 176.600 0.057 0.000 1.173 337 K CA 0.688 56.999 56.287 0.040 0.000 0.812 337 K CB -1.869 30.653 32.500 0.037 0.000 1.275 337 K HN 0.365 nan 8.250 nan 0.000 0.504 338 M N 0.554 120.194 119.600 0.066 0.000 3.586 338 M HA 0.061 4.541 4.480 0.000 0.000 0.225 338 M C 1.625 177.976 176.300 0.086 0.000 1.428 338 M CA 0.399 55.762 55.300 0.105 0.000 1.613 338 M CB 0.209 32.916 32.600 0.179 0.000 1.063 338 M HN 0.330 nan 8.290 nan 0.000 0.593 339 G N 0.365 109.204 108.800 0.065 0.000 2.484 339 G HA2 -0.044 3.916 3.960 0.000 0.000 0.218 339 G HA3 -0.044 3.916 3.960 0.000 0.000 0.218 339 G C 1.482 176.405 174.900 0.039 0.000 1.130 339 G CA 0.919 46.044 45.100 0.041 0.000 0.784 339 G HN 0.649 nan 8.290 nan 0.000 0.543 340 A N 0.426 123.286 122.820 0.067 0.000 1.855 340 A HA -0.027 4.293 4.320 0.000 0.000 0.215 340 A C 2.205 179.815 177.584 0.044 0.000 1.191 340 A CA 1.670 53.739 52.037 0.053 0.000 0.613 340 A CB -0.763 18.259 19.000 0.037 0.000 0.829 340 A HN 0.403 nan 8.150 nan 0.000 0.442 341 Y N 0.648 120.918 120.300 -0.049 0.000 2.145 341 Y HA -0.127 4.423 4.550 0.000 0.000 0.286 341 Y C 1.914 177.773 175.900 -0.069 0.000 1.145 341 Y CA 1.595 59.668 58.100 -0.045 0.000 1.148 341 Y CB -0.625 37.849 38.460 0.023 0.000 0.981 341 Y HN 0.199 nan 8.280 nan 0.000 0.507 342 L N -0.880 120.228 121.223 -0.191 0.000 2.083 342 L HA -0.223 4.117 4.340 0.000 0.000 0.209 342 L C 2.548 179.274 176.870 -0.241 0.000 1.083 342 L CA 1.443 56.108 54.840 -0.293 0.000 0.752 342 L CB -0.718 41.238 42.059 -0.173 0.000 0.899 342 L HN 0.110 nan 8.230 nan 0.000 0.433 343 S N -0.403 115.173 115.700 -0.207 0.000 2.359 343 S HA -0.175 4.295 4.470 0.000 0.000 0.224 343 S C 2.045 176.269 174.600 -0.627 0.000 1.035 343 S CA 1.438 59.464 58.200 -0.288 0.000 1.018 343 S CB -0.343 62.744 63.200 -0.189 0.000 0.876 343 S HN 0.179 nan 8.310 nan 0.000 0.448 344 V N 1.405 120.890 119.914 -0.715 0.000 2.380 344 V HA -0.180 3.940 4.120 0.000 0.000 0.251 344 V C 2.381 178.275 176.094 -0.333 0.000 1.063 344 V CA 1.953 63.815 62.300 -0.729 0.000 1.055 344 V CB -1.256 30.377 31.823 -0.318 0.000 0.657 344 V HN 0.617 nan 8.190 nan 0.000 0.455 345 G N -1.201 107.449 108.800 -0.250 0.000 2.985 345 G HA2 -0.056 3.904 3.960 0.000 0.000 0.209 345 G HA3 -0.056 3.904 3.960 0.000 0.000 0.209 345 G C 1.461 176.306 174.900 -0.093 0.000 1.165 345 G CA -0.031 44.985 45.100 -0.140 0.000 0.776 345 G HN 0.448 nan 8.290 nan 0.000 0.541 346 K N 0.223 120.562 120.400 -0.102 0.000 2.152 346 K HA -0.068 4.252 4.320 0.000 0.000 0.206 346 K C 2.314 178.920 176.600 0.010 0.000 1.048 346 K CA 1.085 57.349 56.287 -0.037 0.000 0.933 346 K CB -0.074 32.421 32.500 -0.008 0.000 0.721 346 K HN 0.248 nan 8.250 nan 0.000 0.447 347 G N 0.182 109.009 108.800 0.044 0.000 3.181 347 G HA2 -0.024 3.936 3.960 0.000 0.000 0.219 347 G HA3 -0.024 3.936 3.960 0.000 0.000 0.219 347 G C -0.028 174.895 174.900 0.037 0.000 1.182 347 G CA -0.222 44.919 45.100 0.069 0.000 0.791 347 G HN 0.123 nan 8.290 nan 0.000 0.537 348 S N -0.143 115.568 115.700 0.018 0.000 2.593 348 S HA 0.428 4.898 4.470 0.000 0.000 0.297 348 S C 1.554 176.106 174.600 -0.080 0.000 1.112 348 S CA -0.692 57.515 58.200 0.011 0.000 1.043 348 S CB 1.085 64.337 63.200 0.087 0.000 1.054 348 S HN 0.266 nan 8.310 nan 0.000 0.516 349 M N 2.272 121.732 119.600 -0.233 0.000 2.562 349 M HA 0.234 4.714 4.480 0.000 0.000 0.257 349 M C -0.919 175.121 176.300 -0.434 0.000 1.099 349 M CA 0.557 55.633 55.300 -0.374 0.000 1.099 349 M CB -0.405 31.877 32.600 -0.530 0.000 1.427 349 M HN 0.528 nan 8.290 nan 0.000 0.489 350 Y N 3.106 123.405 120.300 -0.001 0.000 2.341 350 Y HA 0.491 5.041 4.550 -0.000 0.000 0.340 350 Y C -2.134 173.763 175.900 -0.004 0.000 0.997 350 Y CA -2.935 55.167 58.100 0.003 0.000 1.149 350 Y CB 0.069 38.536 38.460 0.012 0.000 1.171 350 Y HN 0.063 nan 8.280 nan 0.000 0.494 351 P HA -0.037 nan 4.420 nan 0.000 0.268 351 P C -0.656 176.683 177.300 0.066 0.000 1.205 351 P CA -0.149 62.986 63.100 0.058 0.000 0.771 351 P CB 0.730 32.461 31.700 0.052 0.000 0.858 352 N N 2.458 121.151 118.700 -0.011 0.000 2.345 352 N HA 0.038 4.778 4.740 0.000 0.000 0.243 352 N C 0.181 175.751 175.510 0.101 0.000 1.246 352 N CA 0.721 53.760 53.050 -0.017 0.000 0.863 352 N CB 0.075 38.353 38.487 -0.349 0.000 1.096 352 N HN 0.248 nan 8.380 nan 0.000 0.446 353 K N 1.755 122.283 120.400 0.213 0.000 2.565 353 K HA 0.269 4.589 4.320 0.000 0.000 0.249 353 K C -1.366 175.417 176.600 0.305 0.000 0.958 353 K CA -0.507 55.920 56.287 0.233 0.000 0.806 353 K CB 1.615 34.205 32.500 0.150 0.000 1.194 353 K HN 0.414 nan 8.250 nan 0.000 0.434 354 F N 4.178 124.229 119.950 0.167 0.000 2.385 354 F HA 0.451 4.978 4.527 0.000 0.000 0.360 354 F C -0.118 175.708 175.800 0.043 0.000 1.122 354 F CA -0.958 57.070 58.000 0.047 0.000 1.090 354 F CB 0.538 39.520 39.000 -0.030 0.000 1.150 354 F HN 0.392 nan 8.300 nan 0.000 0.472 355 I N 6.268 126.791 120.570 -0.079 0.000 2.342 355 I HA 0.173 4.343 4.170 0.000 0.000 0.291 355 I C -0.477 175.771 176.117 0.219 0.000 1.010 355 I CA -0.236 61.127 61.300 0.105 0.000 1.308 355 I CB 0.857 38.877 38.000 0.032 0.000 1.400 355 I HN 0.604 nan 8.210 nan 0.000 0.488 356 H N 6.877 126.129 119.070 0.303 0.000 2.854 356 H HA 0.396 4.952 4.556 0.000 0.000 0.275 356 H C -1.316 174.244 175.328 0.386 0.000 1.198 356 H CA -1.003 55.282 56.048 0.394 0.000 1.489 356 H CB 0.772 30.825 29.762 0.485 0.000 1.519 356 H HN 0.376 nan 8.280 nan 0.000 0.503 357 L N 3.414 124.997 121.223 0.601 0.000 2.375 357 L HA 0.344 4.684 4.340 0.000 0.000 0.271 357 L C 0.219 177.479 176.870 0.648 0.000 1.107 357 L CA 0.062 55.214 54.840 0.520 0.000 0.806 357 L CB 1.751 44.041 42.059 0.387 0.000 1.146 357 L HN 0.587 nan 8.230 nan 0.000 0.447 358 T N 2.185 117.007 114.554 0.446 0.000 2.937 358 T HA 0.307 4.657 4.350 0.000 0.000 0.297 358 T C -1.307 173.571 174.700 0.296 0.000 0.991 358 T CA -0.369 61.920 62.100 0.315 0.000 0.990 358 T CB 0.779 69.741 68.868 0.156 0.000 0.991 358 T HN 0.299 nan 8.240 nan 0.000 0.440 359 Y N 3.303 123.726 120.300 0.205 0.000 2.335 359 Y HA 0.515 5.065 4.550 0.000 0.000 0.339 359 Y C -0.279 175.636 175.900 0.025 0.000 0.987 359 Y CA -0.792 57.394 58.100 0.144 0.000 1.140 359 Y CB 0.719 39.329 38.460 0.249 0.000 1.173 359 Y HN 0.419 nan 8.280 nan 0.000 0.486 360 K N 2.799 122.866 120.400 -0.555 0.000 2.221 360 K HA 0.649 4.969 4.320 0.000 0.000 0.258 360 K C -0.400 175.707 176.600 -0.821 0.000 0.944 360 K CA -0.923 55.052 56.287 -0.520 0.000 0.823 360 K CB 1.283 33.640 32.500 -0.239 0.000 1.113 360 K HN 0.731 nan 8.250 nan 0.000 0.431 361 S N 1.092 116.480 115.700 -0.519 0.000 2.585 361 S HA 0.349 4.819 4.470 0.000 0.000 0.273 361 S C 1.783 176.277 174.600 -0.177 0.000 1.339 361 S CA 0.023 58.050 58.200 -0.290 0.000 1.028 361 S CB 0.956 64.132 63.200 -0.040 0.000 0.906 361 S HN 0.849 nan 8.310 nan 0.000 0.528 362 K N 1.450 121.786 120.400 -0.105 0.000 2.366 362 K HA 0.227 4.547 4.320 0.000 0.000 0.198 362 K C 0.925 177.500 176.600 -0.042 0.000 1.044 362 K CA 0.919 57.165 56.287 -0.068 0.000 0.973 362 K CB -0.638 31.835 32.500 -0.043 0.000 0.767 362 K HN 0.761 nan 8.250 nan 0.000 0.475 363 G N -0.555 108.227 108.800 -0.029 0.000 2.705 363 G HA2 0.418 4.378 3.960 0.000 0.000 0.299 363 G HA3 0.418 4.378 3.960 0.000 0.000 0.299 363 G C -0.371 174.518 174.900 -0.019 0.000 1.315 363 G CA 0.061 45.150 45.100 -0.018 0.000 1.045 363 G HN 0.542 nan 8.290 nan 0.000 0.517 364 D N -0.995 119.397 120.400 -0.013 0.000 2.520 364 D HA 0.344 4.984 4.640 0.000 0.000 0.243 364 D C 0.383 176.678 176.300 -0.010 0.000 1.160 364 D CA -0.011 53.981 54.000 -0.012 0.000 0.877 364 D CB 0.567 41.362 40.800 -0.009 0.000 1.150 364 D HN 0.350 nan 8.370 nan 0.000 0.494 365 V N 2.934 122.840 119.914 -0.012 0.000 2.455 365 V HA 0.216 4.336 4.120 0.000 0.000 0.273 365 V C 1.298 177.390 176.094 -0.004 0.000 1.045 365 V CA 0.157 62.453 62.300 -0.008 0.000 0.976 365 V CB 1.110 32.926 31.823 -0.011 0.000 0.993 365 V HN 0.754 nan 8.190 nan 0.000 0.475 366 K N 3.065 123.465 120.400 0.000 0.000 2.391 366 K HA 0.299 4.619 4.320 0.000 0.000 0.197 366 K C 0.277 176.872 176.600 -0.008 0.000 1.087 366 K CA 0.186 56.470 56.287 -0.004 0.000 1.012 366 K CB 0.628 33.128 32.500 -0.001 0.000 0.925 366 K HN 0.448 nan 8.250 nan 0.000 0.547 367 K N 0.962 121.362 120.400 0.001 0.000 2.468 367 K HA 0.315 4.635 4.320 0.000 0.000 0.252 367 K C -1.457 175.153 176.600 0.017 0.000 0.932 367 K CA -0.587 55.697 56.287 -0.005 0.000 0.794 367 K CB 2.143 34.657 32.500 0.024 0.000 1.241 367 K HN -0.191 nan 8.250 nan 0.000 0.428 368 K N 3.215 123.621 120.400 0.009 0.000 2.292 368 K HA 0.553 4.873 4.320 0.000 0.000 0.257 368 K C -0.756 175.913 176.600 0.114 0.000 0.940 368 K CA -0.582 55.748 56.287 0.072 0.000 0.811 368 K CB 1.582 34.137 32.500 0.092 0.000 1.120 368 K HN 0.382 nan 8.250 nan 0.000 0.428 369 I N 1.664 122.335 120.570 0.168 0.000 2.582 369 I HA 0.394 4.564 4.170 0.000 0.000 0.292 369 I C -0.791 175.451 176.117 0.210 0.000 1.066 369 I CA -0.952 60.482 61.300 0.223 0.000 1.053 369 I CB 2.191 40.328 38.000 0.229 0.000 1.241 369 I HN 0.636 nan 8.210 nan 0.000 0.421 370 A N 7.514 130.463 122.820 0.215 0.000 2.287 370 A HA 0.815 5.135 4.320 0.000 0.000 0.317 370 A C -0.855 176.811 177.584 0.136 0.000 1.220 370 A CA -0.442 51.696 52.037 0.168 0.000 0.835 370 A CB 0.586 19.673 19.000 0.146 0.000 1.180 370 A HN 0.671 nan 8.150 nan 0.000 0.500 371 L N 3.275 124.531 121.223 0.056 0.000 2.287 371 L HA 0.563 4.903 4.340 0.000 0.000 0.287 371 L C -0.837 176.094 176.870 0.101 0.000 1.022 371 L CA -0.820 54.065 54.840 0.076 0.000 0.814 371 L CB 1.633 43.719 42.059 0.044 0.000 1.217 371 L HN 0.390 nan 8.230 nan 0.000 0.420 372 V N 2.125 122.105 119.914 0.110 0.000 2.444 372 V HA 0.652 4.772 4.120 0.000 0.000 0.294 372 V C 0.389 176.522 176.094 0.066 0.000 1.022 372 V CA -0.471 61.875 62.300 0.077 0.000 0.850 372 V CB 1.745 33.632 31.823 0.107 0.000 0.992 372 V HN 0.864 nan 8.190 nan 0.000 0.426 373 G N 2.954 111.761 108.800 0.013 0.000 2.416 373 G HA2 0.500 4.460 3.960 0.000 0.000 0.324 373 G HA3 0.500 4.460 3.960 0.000 0.000 0.324 373 G C -0.619 174.253 174.900 -0.048 0.000 1.194 373 G CA -0.726 44.378 45.100 0.007 0.000 0.922 373 G HN 0.674 nan 8.290 nan 0.000 0.467 374 K N 1.062 121.445 120.400 -0.027 0.000 2.484 374 K HA 0.313 4.633 4.320 0.000 0.000 0.280 374 K C 0.593 177.146 176.600 -0.080 0.000 1.013 374 K CA 0.277 56.528 56.287 -0.060 0.000 1.029 374 K CB 0.373 32.847 32.500 -0.044 0.000 0.902 374 K HN 0.486 nan 8.250 nan 0.000 0.481 375 G N 5.928 114.673 108.800 -0.091 0.000 4.713 375 G HA2 0.278 4.238 3.960 0.000 0.000 0.318 375 G HA3 0.278 4.238 3.960 0.000 0.000 0.318 375 G C -0.710 174.167 174.900 -0.038 0.000 1.435 375 G CA -0.470 44.586 45.100 -0.074 0.000 0.965 375 G HN 0.449 nan 8.290 nan 0.000 0.542 376 I N 2.867 123.410 120.570 -0.044 0.000 2.306 376 I HA 0.160 4.330 4.170 0.000 0.000 0.288 376 I C 1.740 177.855 176.117 -0.003 0.000 1.036 376 I CA -0.338 60.953 61.300 -0.016 0.000 1.221 376 I CB 0.636 38.611 38.000 -0.042 0.000 1.385 376 I HN 0.345 nan 8.210 nan 0.000 0.472 377 T N 2.817 117.394 114.554 0.038 0.000 2.995 377 T HA 0.008 4.358 4.350 0.000 0.000 0.269 377 T C 0.269 175.078 174.700 0.181 0.000 1.091 377 T CA 0.686 62.821 62.100 0.058 0.000 1.128 377 T CB 0.030 68.905 68.868 0.012 0.000 0.891 377 T HN 0.284 nan 8.240 nan 0.000 0.492 378 F N 0.953 120.906 119.950 0.005 0.000 2.596 378 F HA 0.530 5.057 4.527 0.000 0.000 0.311 378 F C -2.220 173.596 175.800 0.027 0.000 1.116 378 F CA -1.895 56.116 58.000 0.017 0.000 0.957 378 F CB 2.162 41.176 39.000 0.023 0.000 1.250 378 F HN -0.139 nan 8.300 nan 0.000 0.444 379 D N 2.389 122.304 120.400 -0.808 0.000 2.464 379 D HA 0.205 4.845 4.640 0.000 0.000 0.243 379 D C 0.558 176.391 176.300 -0.779 0.000 1.104 379 D CA 0.118 53.801 54.000 -0.527 0.000 0.883 379 D CB 1.431 42.057 40.800 -0.290 0.000 1.050 379 D HN 0.485 nan 8.370 nan 0.000 0.524 380 S N 2.216 117.641 115.700 -0.458 0.000 2.522 380 S HA 0.156 4.626 4.470 0.000 0.000 0.227 380 S C 1.731 176.268 174.600 -0.106 0.000 0.986 380 S CA 0.800 58.892 58.200 -0.180 0.000 0.929 380 S CB -0.082 63.221 63.200 0.171 0.000 0.769 380 S HN 0.785 nan 8.310 nan 0.000 0.529 381 G N 0.468 109.210 108.800 -0.096 0.000 2.217 381 G HA2 0.102 4.062 3.960 0.000 0.000 0.246 381 G HA3 0.102 4.062 3.960 0.000 0.000 0.246 381 G C 1.278 176.182 174.900 0.007 0.000 0.990 381 G CA 0.341 45.419 45.100 -0.037 0.000 0.627 381 G HN 1.862 nan 8.290 nan 0.000 0.522 382 G N -0.884 107.925 108.800 0.015 0.000 2.598 382 G HA2 -0.162 3.798 3.960 0.000 0.000 0.244 382 G HA3 -0.162 3.798 3.960 0.000 0.000 0.244 382 G C 0.526 175.383 174.900 -0.071 0.000 1.302 382 G CA 0.548 45.668 45.100 0.033 0.000 0.903 382 G HN 1.077 nan 8.290 nan 0.000 0.575 383 Y N 0.987 121.274 120.300 -0.021 0.000 2.228 383 Y HA -0.121 4.429 4.550 0.000 0.000 0.285 383 Y C 2.360 178.231 175.900 -0.048 0.000 1.178 383 Y CA 2.119 60.194 58.100 -0.042 0.000 1.202 383 Y CB -0.245 38.173 38.460 -0.070 0.000 0.974 383 Y HN 0.427 nan 8.280 nan 0.000 0.527 384 N N 1.136 119.863 118.700 0.046 0.000 3.254 384 N HA 0.133 4.873 4.740 0.000 0.000 0.308 384 N C -0.779 174.724 175.510 -0.012 0.000 1.281 384 N CA -0.251 52.802 53.050 0.006 0.000 1.212 384 N CB -0.156 38.321 38.487 -0.017 0.000 1.478 384 N HN 0.079 nan 8.380 nan 0.000 0.548 385 L N 0.739 121.948 121.223 -0.022 0.000 2.485 385 L HA 0.041 4.381 4.340 0.000 0.000 0.275 385 L C 0.156 177.013 176.870 -0.022 0.000 1.207 385 L CA 0.189 55.008 54.840 -0.034 0.000 0.855 385 L CB 0.447 42.479 42.059 -0.045 0.000 1.114 385 L HN 0.225 nan 8.230 nan 0.000 0.485 386 K N 4.876 125.261 120.400 -0.024 0.000 2.171 386 K HA 0.314 4.634 4.320 0.000 0.000 0.274 386 K C 0.344 176.940 176.600 -0.007 0.000 1.110 386 K CA 0.553 56.829 56.287 -0.019 0.000 0.952 386 K CB 0.344 32.823 32.500 -0.035 0.000 1.309 386 K HN 0.781 nan 8.250 nan 0.000 0.414 387 A N 2.168 124.984 122.820 -0.006 0.000 2.226 387 A HA 0.293 4.613 4.320 0.000 0.000 0.207 387 A C 0.741 178.324 177.584 -0.002 0.000 1.293 387 A CA -0.041 51.995 52.037 -0.003 0.000 0.968 387 A CB 0.502 19.500 19.000 -0.004 0.000 1.044 387 A HN 0.599 nan 8.150 nan 0.000 0.493 388 A N 1.350 124.169 122.820 -0.003 0.000 2.407 388 A HA 0.566 4.886 4.320 0.000 0.000 0.248 388 A C -2.496 175.089 177.584 0.001 0.000 1.082 388 A CA -1.116 50.919 52.037 -0.002 0.000 0.785 388 A CB -0.532 18.466 19.000 -0.003 0.000 1.020 388 A HN 0.194 nan 8.150 nan 0.000 0.489 389 P HA 0.252 nan 4.420 nan 0.000 0.264 389 P C 1.064 178.368 177.300 0.006 0.000 1.183 389 P CA 1.754 64.855 63.100 0.001 0.000 0.763 389 P CB 0.582 32.282 31.700 0.000 0.000 0.807 390 G N 2.254 111.054 108.800 -0.001 0.000 2.205 390 G HA2 -0.329 3.631 3.960 0.000 0.000 0.261 390 G HA3 -0.329 3.631 3.960 0.000 0.000 0.261 390 G C 1.235 176.139 174.900 0.006 0.000 0.980 390 G CA 0.606 45.706 45.100 -0.001 0.000 0.632 390 G HN 0.634 nan 8.290 nan 0.000 0.533 391 S N 0.083 115.787 115.700 0.008 0.000 2.507 391 S HA 0.179 4.649 4.470 0.000 0.000 0.235 391 S C 1.566 176.161 174.600 -0.007 0.000 0.988 391 S CA 1.275 59.480 58.200 0.009 0.000 0.944 391 S CB -0.515 62.687 63.200 0.004 0.000 0.762 391 S HN 1.353 nan 8.310 nan 0.000 0.526 392 M N -0.037 119.551 119.600 -0.021 0.000 2.249 392 M HA -0.178 4.302 4.480 0.000 0.000 0.198 392 M C 0.700 176.965 176.300 -0.059 0.000 0.394 392 M CA 0.399 55.671 55.300 -0.047 0.000 0.427 392 M CB -1.845 30.715 32.600 -0.066 0.000 1.307 392 M HN 0.497 nan 8.290 nan 0.000 0.924 393 I N 1.589 122.145 120.570 -0.023 0.000 2.423 393 I HA -0.272 3.898 4.170 0.000 0.000 0.254 393 I C 2.091 178.258 176.117 0.083 0.000 1.151 393 I CA 2.323 63.627 61.300 0.006 0.000 1.421 393 I CB -0.042 37.992 38.000 0.056 0.000 1.079 393 I HN 0.587 nan 8.210 nan 0.000 0.431 394 D N 0.443 120.856 120.400 0.023 0.000 2.348 394 D HA -0.193 4.447 4.640 0.000 0.000 0.216 394 D C 1.908 178.140 176.300 -0.113 0.000 0.970 394 D CA 0.602 54.603 54.000 0.002 0.000 0.889 394 D CB -0.087 40.688 40.800 -0.040 0.000 0.912 394 D HN 0.416 nan 8.370 nan 0.000 0.524 395 L N -0.295 120.795 121.223 -0.222 0.000 2.640 395 L HA 0.144 4.484 4.340 0.000 0.000 0.230 395 L C 1.818 178.544 176.870 -0.240 0.000 1.123 395 L CA 0.100 54.634 54.840 -0.510 0.000 0.900 395 L CB 0.022 41.611 42.059 -0.784 0.000 1.146 395 L HN -0.242 nan 8.230 nan 0.000 0.484 396 M N 0.176 119.759 119.600 -0.029 0.000 2.632 396 M HA -0.128 4.352 4.480 0.000 0.000 0.256 396 M C 1.860 178.235 176.300 0.126 0.000 1.080 396 M CA 0.998 56.298 55.300 0.000 0.000 1.084 396 M CB -0.942 31.395 32.600 -0.438 0.000 1.439 396 M HN 0.406 nan 8.290 nan 0.000 0.509 397 K N 0.454 121.007 120.400 0.255 0.000 2.286 397 K HA -0.189 4.131 4.320 0.000 0.000 0.203 397 K C 1.574 178.278 176.600 0.173 0.000 1.045 397 K CA 1.545 57.962 56.287 0.217 0.000 0.935 397 K CB -1.113 31.449 32.500 0.103 0.000 0.737 397 K HN 0.493 nan 8.250 nan 0.000 0.460 398 F N 0.691 120.597 119.950 -0.074 0.000 2.797 398 F HA 0.205 4.732 4.527 0.000 0.000 0.302 398 F C 0.845 176.635 175.800 -0.017 0.000 1.130 398 F CA -0.370 57.611 58.000 -0.031 0.000 1.387 398 F CB 0.090 39.052 39.000 -0.063 0.000 1.107 398 F HN -0.150 nan 8.300 nan 0.000 0.577 399 D N 1.858 122.119 120.400 -0.231 0.000 2.371 399 D HA -0.040 4.600 4.640 0.000 0.000 0.234 399 D C 1.161 177.323 176.300 -0.230 0.000 1.049 399 D CA 0.707 54.478 54.000 -0.381 0.000 0.907 399 D CB -0.059 40.617 40.800 -0.207 0.000 0.891 399 D HN 0.507 nan 8.370 nan 0.000 0.531 400 M N -2.781 116.726 119.600 -0.155 0.000 2.496 400 M HA 0.407 4.887 4.480 0.000 0.000 0.330 400 M C 1.387 177.634 176.300 -0.089 0.000 1.133 400 M CA -0.315 54.925 55.300 -0.099 0.000 0.964 400 M CB 0.303 32.871 32.600 -0.052 0.000 1.401 400 M HN -0.334 nan 8.290 nan 0.000 0.520 401 S N 1.660 117.279 115.700 -0.134 0.000 2.387 401 S HA -0.099 4.371 4.470 0.000 0.000 0.230 401 S C 2.003 176.587 174.600 -0.027 0.000 1.035 401 S CA 1.987 60.149 58.200 -0.064 0.000 1.014 401 S CB -0.868 62.278 63.200 -0.091 0.000 0.836 401 S HN 0.803 nan 8.310 nan 0.000 0.466 402 G N 0.270 109.042 108.800 -0.046 0.000 2.480 402 G HA2 -0.312 3.648 3.960 0.000 0.000 0.216 402 G HA3 -0.312 3.648 3.960 0.000 0.000 0.216 402 G C 1.786 176.694 174.900 0.014 0.000 1.200 402 G CA 1.136 46.237 45.100 0.002 0.000 0.782 402 G HN 0.609 nan 8.290 nan 0.000 0.554 403 C N 1.110 120.401 119.300 -0.016 0.000 2.401 403 C HA 0.084 4.544 4.460 0.000 0.000 0.276 403 C C 3.447 178.446 174.990 0.016 0.000 1.233 403 C CA 1.796 60.809 59.018 -0.008 0.000 1.753 403 C CB -1.162 26.553 27.740 -0.042 0.000 2.029 403 C HN 0.569 nan 8.230 nan 0.000 0.478 404 A N 0.423 123.238 122.820 -0.008 0.000 1.883 404 A HA 0.056 4.376 4.320 0.000 0.000 0.217 404 A C 2.521 180.122 177.584 0.028 0.000 1.186 404 A CA 2.490 54.516 52.037 -0.018 0.000 0.624 404 A CB -1.281 17.686 19.000 -0.054 0.000 0.822 404 A HN 0.934 nan 8.150 nan 0.000 0.444 405 A N -0.721 122.123 122.820 0.039 0.000 1.933 405 A HA 0.009 4.329 4.320 0.000 0.000 0.218 405 A C 2.239 179.876 177.584 0.088 0.000 1.175 405 A CA 1.785 53.853 52.037 0.052 0.000 0.628 405 A CB -0.895 18.145 19.000 0.067 0.000 0.814 405 A HN 0.393 nan 8.150 nan 0.000 0.444 406 V N 0.187 120.169 119.914 0.113 0.000 2.295 406 V HA -0.253 3.867 4.120 0.000 0.000 0.246 406 V C 2.567 178.775 176.094 0.189 0.000 1.049 406 V CA 1.946 64.366 62.300 0.199 0.000 1.024 406 V CB -0.745 31.199 31.823 0.201 0.000 0.648 406 V HN 0.578 nan 8.190 nan 0.000 0.447 407 L N 0.338 121.640 121.223 0.131 0.000 2.046 407 L HA -0.097 4.243 4.340 0.000 0.000 0.208 407 L C 2.634 179.574 176.870 0.116 0.000 1.077 407 L CA 1.783 56.693 54.840 0.117 0.000 0.747 407 L CB -1.184 41.010 42.059 0.225 0.000 0.896 407 L HN 0.482 nan 8.230 nan 0.000 0.432 408 G N -1.071 107.834 108.800 0.176 0.000 2.422 408 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 408 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 408 G C 1.804 176.754 174.900 0.084 0.000 1.140 408 G CA 0.757 45.948 45.100 0.151 0.000 0.775 408 G HN 0.477 nan 8.290 nan 0.000 0.545 409 C N 0.879 120.219 119.300 0.066 0.000 2.446 409 C HA 0.285 4.745 4.460 0.000 0.000 0.277 409 C C 3.407 178.385 174.990 -0.020 0.000 1.275 409 C CA 1.393 60.459 59.018 0.080 0.000 1.727 409 C CB -1.051 26.808 27.740 0.198 0.000 2.010 409 C HN 0.539 nan 8.230 nan 0.000 0.486 410 A N -0.735 121.889 122.820 -0.327 0.000 1.948 410 A HA -0.218 4.102 4.320 0.000 0.000 0.220 410 A C 2.039 179.408 177.584 -0.359 0.000 1.177 410 A CA 2.086 53.598 52.037 -0.875 0.000 0.636 410 A CB -1.222 17.190 19.000 -0.980 0.000 0.815 410 A HN 0.850 nan 8.150 nan 0.000 0.449 411 Y N -0.059 120.086 120.300 -0.259 0.000 2.114 411 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 411 Y C 2.598 178.460 175.900 -0.063 0.000 1.143 411 Y CA 1.641 59.643 58.100 -0.163 0.000 1.135 411 Y CB -0.849 37.510 38.460 -0.168 0.000 0.980 411 Y HN 0.358 nan 8.280 nan 0.000 0.499 412 C N -0.730 118.488 119.300 -0.137 0.000 2.432 412 C HA -0.147 4.313 4.460 0.000 0.000 0.277 412 C C 2.811 177.695 174.990 -0.177 0.000 1.249 412 C CA 1.132 60.084 59.018 -0.110 0.000 1.725 412 C CB -1.209 26.567 27.740 0.060 0.000 2.028 412 C HN 0.521 nan 8.230 nan 0.000 0.477 413 V N 1.285 121.096 119.914 -0.171 0.000 2.261 413 V HA -0.113 4.007 4.120 0.000 0.000 0.246 413 V C 2.695 178.520 176.094 -0.448 0.000 1.047 413 V CA 2.450 64.588 62.300 -0.271 0.000 1.015 413 V CB -1.589 30.139 31.823 -0.158 0.000 0.642 413 V HN 0.634 nan 8.190 nan 0.000 0.446 414 G N -0.964 107.616 108.800 -0.368 0.000 2.479 414 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 414 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 414 G C 1.607 176.372 174.900 -0.224 0.000 1.115 414 G CA 1.611 46.573 45.100 -0.230 0.000 0.757 414 G HN 0.505 nan 8.290 nan 0.000 0.560 415 T N 0.403 114.747 114.554 -0.352 0.000 3.010 415 T HA 0.156 4.506 4.350 0.000 0.000 0.252 415 T C 2.263 176.867 174.700 -0.159 0.000 1.047 415 T CA 0.212 62.128 62.100 -0.306 0.000 1.140 415 T CB 0.014 68.561 68.868 -0.534 0.000 0.885 415 T HN 0.150 nan 8.240 nan 0.000 0.464 416 L N 0.456 121.591 121.223 -0.147 0.000 2.446 416 L HA 0.227 4.567 4.340 0.000 0.000 0.219 416 L C 0.260 177.098 176.870 -0.054 0.000 1.116 416 L CA 0.232 55.030 54.840 -0.070 0.000 0.844 416 L CB -0.302 41.739 42.059 -0.030 0.000 0.970 416 L HN 0.193 nan 8.230 nan 0.000 0.457 417 K N 0.035 120.379 120.400 -0.093 0.000 3.653 417 K HA -0.144 4.176 4.320 0.000 0.000 0.275 417 K C -2.246 174.400 176.600 0.075 0.000 0.962 417 K CA -0.218 56.088 56.287 0.032 0.000 0.773 417 K CB -1.633 30.936 32.500 0.116 0.000 1.463 417 K HN 0.246 nan 8.250 nan 0.000 0.450 418 P HA 0.046 nan 4.420 nan 0.000 0.272 418 P C -0.284 177.128 177.300 0.186 0.000 1.230 418 P CA 0.210 63.347 63.100 0.061 0.000 0.788 418 P CB 0.736 32.437 31.700 0.001 0.000 0.949 419 E N 0.446 120.713 120.200 0.111 0.000 2.222 419 E HA 0.229 4.579 4.350 0.000 0.000 0.272 419 E C -0.102 176.541 176.600 0.073 0.000 0.982 419 E CA -0.632 55.825 56.400 0.094 0.000 0.842 419 E CB 0.409 30.140 29.700 0.051 0.000 1.144 419 E HN 0.397 nan 8.360 nan 0.000 0.397 420 N N -0.647 118.084 118.700 0.051 0.000 2.818 420 N HA -0.180 4.560 4.740 0.000 0.000 0.250 420 N C -1.212 174.319 175.510 0.036 0.000 1.108 420 N CA 0.243 53.309 53.050 0.028 0.000 0.745 420 N CB -0.686 37.812 38.487 0.018 0.000 1.104 420 N HN 0.120 nan 8.380 nan 0.000 0.557 421 V N 0.032 119.987 119.914 0.068 0.000 2.971 421 V HA 0.467 4.587 4.120 0.000 0.000 0.309 421 V C -1.338 174.811 176.094 0.092 0.000 1.130 421 V CA -0.615 61.733 62.300 0.079 0.000 0.964 421 V CB 2.268 34.143 31.823 0.087 0.000 1.029 421 V HN 0.178 nan 8.190 nan 0.000 0.427 422 E N 5.734 125.964 120.200 0.050 0.000 2.191 422 E HA 0.540 4.890 4.350 0.000 0.000 0.263 422 E C -1.588 174.987 176.600 -0.041 0.000 0.881 422 E CA -0.694 55.698 56.400 -0.013 0.000 0.757 422 E CB 1.460 31.138 29.700 -0.036 0.000 1.147 422 E HN 0.595 nan 8.360 nan 0.000 0.414 423 I N 4.364 124.898 120.570 -0.061 0.000 2.433 423 I HA 0.315 4.486 4.170 0.000 0.000 0.292 423 I C -0.309 175.563 176.117 -0.408 0.000 1.001 423 I CA -0.717 60.460 61.300 -0.205 0.000 1.119 423 I CB 1.270 39.132 38.000 -0.231 0.000 1.289 423 I HN 0.593 nan 8.210 nan 0.000 0.438 424 H N 6.052 125.034 119.070 -0.146 0.000 2.481 424 H HA 0.424 4.980 4.556 0.000 0.000 0.333 424 H C -1.146 174.075 175.328 -0.179 0.000 1.066 424 H CA -0.374 55.691 56.048 0.029 0.000 1.209 424 H CB 1.552 31.403 29.762 0.147 0.000 1.445 424 H HN 0.314 nan 8.280 nan 0.000 0.488 425 F N 3.891 124.036 119.950 0.325 0.000 2.385 425 F HA 0.335 4.862 4.527 0.000 0.000 0.360 425 F C 0.320 176.228 175.800 0.180 0.000 1.122 425 F CA -0.548 57.583 58.000 0.218 0.000 1.090 425 F CB 0.826 39.935 39.000 0.181 0.000 1.150 425 F HN 0.165 nan 8.300 nan 0.000 0.472 426 L N 1.695 123.029 121.223 0.184 0.000 2.271 426 L HA 0.811 5.151 4.340 0.000 0.000 0.265 426 L C -0.136 176.622 176.870 -0.186 0.000 1.013 426 L CA -1.130 53.694 54.840 -0.028 0.000 0.820 426 L CB 2.109 44.149 42.059 -0.032 0.000 1.352 426 L HN 0.546 nan 8.230 nan 0.000 0.443 427 S N 0.412 115.777 115.700 -0.558 0.000 2.286 427 S HA 0.295 4.765 4.470 0.000 0.000 0.228 427 S C -0.710 173.440 174.600 -0.750 0.000 0.668 427 S CA -0.405 57.503 58.200 -0.488 0.000 0.856 427 S CB 0.203 63.273 63.200 -0.215 0.000 1.333 427 S HN 0.842 nan 8.310 nan 0.000 0.406 428 A N 4.178 126.417 122.820 -0.968 0.000 2.594 428 A HA 0.471 4.791 4.320 0.000 0.000 0.291 428 A C 0.456 177.813 177.584 -0.378 0.000 1.374 428 A CA 0.168 51.576 52.037 -1.048 0.000 1.025 428 A CB -0.536 17.585 19.000 -1.466 0.000 1.072 428 A HN 0.989 nan 8.150 nan 0.000 0.555 429 V N 2.860 122.720 119.914 -0.090 0.000 2.583 429 V HA 0.454 4.574 4.120 0.000 0.000 0.287 429 V C 0.680 176.928 176.094 0.257 0.000 1.051 429 V CA 0.154 62.496 62.300 0.069 0.000 1.010 429 V CB -0.066 31.772 31.823 0.025 0.000 0.988 429 V HN 1.297 nan 8.190 nan 0.000 0.478 430 C N 2.379 121.783 119.300 0.174 0.000 3.249 430 C HA 0.741 5.201 4.460 0.000 0.000 0.350 430 C C -1.008 174.043 174.990 0.102 0.000 1.431 430 C CA -0.920 58.182 59.018 0.139 0.000 1.209 430 C CB 1.573 29.389 27.740 0.127 0.000 1.546 430 C HN 0.876 nan 8.230 nan 0.000 0.450 431 E N 0.796 121.063 120.200 0.112 0.000 2.234 431 E HA 0.451 4.801 4.350 0.000 0.000 0.266 431 E C -1.521 175.152 176.600 0.120 0.000 0.877 431 E CA -0.277 56.211 56.400 0.147 0.000 0.758 431 E CB 1.566 31.408 29.700 0.237 0.000 1.170 431 E HN 0.644 nan 8.360 nan 0.000 0.415 432 N N 4.963 123.731 118.700 0.112 0.000 2.589 432 N HA 0.210 4.950 4.740 0.000 0.000 0.232 432 N C -1.029 174.560 175.510 0.133 0.000 1.015 432 N CA -0.117 52.992 53.050 0.098 0.000 0.931 432 N CB 0.359 38.883 38.487 0.061 0.000 1.150 432 N HN 0.403 nan 8.380 nan 0.000 0.512 433 M N 1.339 121.019 119.600 0.133 0.000 2.821 433 M HA 0.479 4.959 4.480 0.000 0.000 0.304 433 M C -0.508 175.824 176.300 0.052 0.000 1.233 433 M CA -1.093 54.276 55.300 0.116 0.000 0.851 433 M CB 1.492 34.156 32.600 0.107 0.000 1.723 433 M HN -0.060 nan 8.290 nan 0.000 0.493 434 V N 0.748 120.644 119.914 -0.030 0.000 2.370 434 V HA 0.659 4.779 4.120 0.000 0.000 0.283 434 V C -0.091 175.949 176.094 -0.090 0.000 1.023 434 V CA -0.180 62.002 62.300 -0.196 0.000 0.857 434 V CB 1.348 32.961 31.823 -0.350 0.000 0.985 434 V HN 0.962 nan 8.190 nan 0.000 0.443 435 S N 3.295 119.003 115.700 0.013 0.000 2.588 435 S HA 0.365 4.835 4.470 0.000 0.000 0.269 435 S C 0.762 175.469 174.600 0.179 0.000 1.157 435 S CA -0.272 57.974 58.200 0.075 0.000 0.824 435 S CB 1.820 65.055 63.200 0.058 0.000 1.126 435 S HN 0.844 nan 8.310 nan 0.000 0.464 436 K N 1.546 122.018 120.400 0.119 0.000 2.211 436 K HA -0.047 4.273 4.320 0.000 0.000 0.204 436 K C 0.728 177.386 176.600 0.097 0.000 1.047 436 K CA 1.709 58.060 56.287 0.107 0.000 0.935 436 K CB -0.431 32.102 32.500 0.056 0.000 0.728 436 K HN 0.437 nan 8.250 nan 0.000 0.452 437 N N 0.809 119.563 118.700 0.091 0.000 2.353 437 N HA 0.035 4.775 4.740 0.000 0.000 0.185 437 N C -0.247 175.333 175.510 0.117 0.000 1.098 437 N CA 0.130 53.225 53.050 0.075 0.000 0.872 437 N CB 0.395 38.906 38.487 0.041 0.000 0.970 437 N HN 0.116 nan 8.380 nan 0.000 0.467 438 S N 0.920 116.739 115.700 0.199 0.000 2.576 438 S HA 0.043 4.513 4.470 0.000 0.000 0.272 438 S C 0.235 175.012 174.600 0.297 0.000 1.352 438 S CA -0.552 57.822 58.200 0.289 0.000 1.021 438 S CB 0.198 63.663 63.200 0.442 0.000 0.887 438 S HN 0.356 nan 8.310 nan 0.000 0.542 439 Y N 0.615 120.963 120.300 0.081 0.000 2.314 439 Y HA 0.579 5.129 4.550 0.000 0.000 0.334 439 Y C 0.220 176.147 175.900 0.044 0.000 1.266 439 Y CA -1.203 56.920 58.100 0.039 0.000 1.391 439 Y CB 0.539 39.017 38.460 0.030 0.000 1.306 439 Y HN 0.415 nan 8.280 nan 0.000 0.558 440 R N 2.282 122.693 120.500 -0.150 0.000 2.732 440 R HA 0.409 4.749 4.340 0.000 0.000 0.278 440 R C -2.782 173.319 176.300 -0.331 0.000 0.976 440 R CA -2.192 53.736 56.100 -0.287 0.000 0.963 440 R CB 1.368 31.514 30.300 -0.256 0.000 1.150 440 R HN 0.475 nan 8.270 nan 0.000 0.478 441 P HA -0.038 nan 4.420 nan 0.000 0.262 441 P C 0.485 177.698 177.300 -0.145 0.000 1.182 441 P CA 1.160 64.143 63.100 -0.195 0.000 0.761 441 P CB 0.649 32.274 31.700 -0.126 0.000 0.795 442 G N 2.419 111.156 108.800 -0.104 0.000 2.284 442 G HA2 -0.215 3.745 3.960 0.000 0.000 0.230 442 G HA3 -0.215 3.745 3.960 0.000 0.000 0.230 442 G C 0.036 174.906 174.900 -0.049 0.000 1.021 442 G CA -0.228 44.831 45.100 -0.068 0.000 0.619 442 G HN 0.510 nan 8.290 nan 0.000 0.510 443 D N 0.868 121.233 120.400 -0.057 0.000 2.548 443 D HA 0.369 5.009 4.640 0.000 0.000 0.231 443 D C 0.805 177.128 176.300 0.039 0.000 1.142 443 D CA 0.595 54.593 54.000 -0.004 0.000 0.866 443 D CB 0.537 41.360 40.800 0.038 0.000 1.190 443 D HN 0.436 nan 8.370 nan 0.000 0.469 444 I N 3.135 123.733 120.570 0.046 0.000 2.377 444 I HA 0.372 4.542 4.170 0.000 0.000 0.293 444 I C 0.186 176.357 176.117 0.089 0.000 0.987 444 I CA -0.746 60.600 61.300 0.075 0.000 1.185 444 I CB 1.000 39.041 38.000 0.068 0.000 1.341 444 I HN 0.223 nan 8.210 nan 0.000 0.455 445 I N 1.654 122.293 120.570 0.116 0.000 2.828 445 I HA 0.603 4.773 4.170 0.000 0.000 0.302 445 I C -0.950 175.240 176.117 0.122 0.000 1.101 445 I CA -0.442 60.926 61.300 0.114 0.000 1.031 445 I CB 2.511 40.590 38.000 0.130 0.000 1.231 445 I HN 0.290 nan 8.210 nan 0.000 0.427 446 T N 3.891 118.506 114.554 0.102 0.000 2.779 446 T HA 0.681 5.031 4.350 0.000 0.000 0.280 446 T C 0.208 174.976 174.700 0.114 0.000 0.987 446 T CA -0.348 61.816 62.100 0.106 0.000 0.966 446 T CB 1.434 70.348 68.868 0.077 0.000 0.933 446 T HN 0.829 nan 8.240 nan 0.000 0.442 447 A N 2.151 125.065 122.820 0.157 0.000 2.296 447 A HA 0.507 4.827 4.320 0.000 0.000 0.264 447 A C 1.671 179.333 177.584 0.129 0.000 1.097 447 A CA -0.242 51.889 52.037 0.156 0.000 0.811 447 A CB 0.060 19.220 19.000 0.265 0.000 1.072 447 A HN 0.936 nan 8.150 nan 0.000 0.495 448 S N 0.459 116.227 115.700 0.113 0.000 2.465 448 S HA -0.179 4.291 4.470 0.000 0.000 0.241 448 S C 0.963 175.610 174.600 0.079 0.000 1.000 448 S CA 1.292 59.544 58.200 0.087 0.000 0.964 448 S CB -0.580 62.669 63.200 0.082 0.000 0.763 448 S HN 0.888 nan 8.310 nan 0.000 0.512 449 N N 1.133 119.898 118.700 0.107 0.000 2.314 449 N HA 0.231 4.971 4.740 0.000 0.000 0.200 449 N C 1.217 176.748 175.510 0.036 0.000 1.135 449 N CA 0.564 53.649 53.050 0.058 0.000 0.835 449 N CB -0.446 38.065 38.487 0.039 0.000 0.989 449 N HN 0.552 nan 8.380 nan 0.000 0.478 450 G N 0.174 109.009 108.800 0.059 0.000 2.234 450 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 450 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 450 G C -0.100 174.827 174.900 0.045 0.000 0.987 450 G CA 0.193 45.319 45.100 0.043 0.000 0.625 450 G HN 0.462 nan 8.290 nan 0.000 0.532 451 K N 2.332 122.761 120.400 0.048 0.000 2.447 451 K HA 0.339 4.659 4.320 0.000 0.000 0.281 451 K C 0.905 177.581 176.600 0.126 0.000 1.031 451 K CA 0.905 57.219 56.287 0.045 0.000 1.019 451 K CB 0.379 32.851 32.500 -0.047 0.000 0.918 451 K HN 0.481 nan 8.250 nan 0.000 0.476 452 T N 0.592 115.207 114.554 0.102 0.000 2.882 452 T HA 0.536 4.886 4.350 0.000 0.000 0.287 452 T C 0.187 174.991 174.700 0.174 0.000 0.992 452 T CA -0.800 61.377 62.100 0.128 0.000 1.076 452 T CB 0.608 69.535 68.868 0.098 0.000 0.961 452 T HN 0.332 nan 8.240 nan 0.000 0.490 453 I N 1.832 122.525 120.570 0.204 0.000 2.436 453 I HA 0.337 4.507 4.170 0.000 0.000 0.289 453 I C 0.153 176.382 176.117 0.186 0.000 1.010 453 I CA -0.752 60.701 61.300 0.256 0.000 1.098 453 I CB 2.115 40.325 38.000 0.351 0.000 1.266 453 I HN 0.743 nan 8.210 nan 0.000 0.434 454 E N 5.739 126.040 120.200 0.168 0.000 2.152 454 E HA 0.305 4.655 4.350 0.000 0.000 0.285 454 E C -1.072 175.580 176.600 0.087 0.000 1.043 454 E CA -0.594 55.878 56.400 0.119 0.000 0.839 454 E CB 1.145 30.917 29.700 0.120 0.000 1.069 454 E HN 0.361 nan 8.360 nan 0.000 0.399 455 V N 5.138 125.085 119.914 0.055 0.000 2.439 455 V HA 0.109 4.229 4.120 0.000 0.000 0.271 455 V C 1.219 177.289 176.094 -0.040 0.000 1.040 455 V CA 0.661 62.962 62.300 0.002 0.000 1.002 455 V CB 1.106 32.913 31.823 -0.027 0.000 1.000 455 V HN 0.944 nan 8.190 nan 0.000 0.477 456 G N 3.999 112.773 108.800 -0.042 0.000 2.603 456 G HA2 0.006 3.966 3.960 0.000 0.000 0.214 456 G HA3 0.006 3.966 3.960 0.000 0.000 0.214 456 G C 0.575 175.434 174.900 -0.069 0.000 1.140 456 G CA 0.132 45.206 45.100 -0.045 0.000 0.800 456 G HN 0.614 nan 8.290 nan 0.000 0.533 457 N N -0.359 118.286 118.700 -0.092 0.000 2.648 457 N HA 0.008 4.748 4.740 0.000 0.000 0.272 457 N C 1.001 176.445 175.510 -0.109 0.000 1.118 457 N CA 0.415 53.412 53.050 -0.089 0.000 0.973 457 N CB 1.086 39.538 38.487 -0.058 0.000 1.565 457 N HN -0.020 nan 8.380 nan 0.000 0.542 458 T N -0.766 113.691 114.554 -0.162 0.000 3.007 458 T HA -0.104 4.246 4.350 0.000 0.000 0.270 458 T C 1.039 175.765 174.700 0.043 0.000 1.107 458 T CA 1.130 63.110 62.100 -0.201 0.000 1.118 458 T CB 0.035 68.716 68.868 -0.313 0.000 0.889 458 T HN 0.390 nan 8.240 nan 0.000 0.506 459 D N 1.800 122.201 120.400 0.001 0.000 2.355 459 D HA 0.187 4.827 4.640 0.000 0.000 0.218 459 D C 1.230 177.530 176.300 0.001 0.000 1.004 459 D CA 0.242 54.247 54.000 0.008 0.000 0.880 459 D CB -0.377 40.415 40.800 -0.013 0.000 0.911 459 D HN 0.546 nan 8.370 nan 0.000 0.528 460 A N 0.951 123.765 122.820 -0.011 0.000 3.163 460 A HA 0.135 4.455 4.320 0.000 0.000 0.283 460 A C 1.458 179.021 177.584 -0.035 0.000 1.412 460 A CA -0.304 51.704 52.037 -0.048 0.000 1.053 460 A CB -0.283 18.657 19.000 -0.101 0.000 1.082 460 A HN 0.177 nan 8.150 nan 0.000 0.639 461 E N 0.017 120.234 120.200 0.027 0.000 2.230 461 E HA -0.049 4.301 4.350 0.000 0.000 0.192 461 E C 1.534 178.128 176.600 -0.010 0.000 0.987 461 E CA 1.292 57.728 56.400 0.061 0.000 0.841 461 E CB -1.007 28.759 29.700 0.109 0.000 0.783 461 E HN 0.350 nan 8.360 nan 0.000 0.481 462 G N 2.602 111.384 108.800 -0.029 0.000 2.422 462 G HA2 -0.339 3.621 3.960 0.000 0.000 0.218 462 G HA3 -0.339 3.621 3.960 0.000 0.000 0.218 462 G C 1.849 176.720 174.900 -0.050 0.000 1.146 462 G CA 1.192 46.270 45.100 -0.038 0.000 0.769 462 G HN 0.476 nan 8.290 nan 0.000 0.547 463 R N 0.118 120.566 120.500 -0.086 0.000 2.189 463 R HA 0.181 4.521 4.340 0.000 0.000 0.223 463 R C 2.132 178.406 176.300 -0.043 0.000 1.092 463 R CA 0.837 56.883 56.100 -0.090 0.000 0.989 463 R CB -0.495 29.662 30.300 -0.238 0.000 0.876 463 R HN 0.387 nan 8.270 nan 0.000 0.457 464 L N 1.535 122.709 121.223 -0.081 0.000 2.095 464 L HA -0.047 4.293 4.340 0.000 0.000 0.204 464 L C 2.705 179.558 176.870 -0.027 0.000 1.080 464 L CA 1.642 56.462 54.840 -0.033 0.000 0.759 464 L CB -0.590 41.462 42.059 -0.010 0.000 0.914 464 L HN 0.394 nan 8.230 nan 0.000 0.439 465 T N -2.031 112.517 114.554 -0.009 0.000 2.857 465 T HA -0.106 4.244 4.350 0.000 0.000 0.266 465 T C 1.868 176.507 174.700 -0.101 0.000 1.048 465 T CA 0.765 62.865 62.100 -0.001 0.000 1.139 465 T CB -0.443 68.433 68.868 0.013 0.000 0.874 465 T HN 0.172 nan 8.240 nan 0.000 0.455 466 L N 0.891 122.064 121.223 -0.083 0.000 2.141 466 L HA 0.091 4.431 4.340 0.000 0.000 0.209 466 L C 3.294 180.095 176.870 -0.116 0.000 1.094 466 L CA 0.896 55.690 54.840 -0.077 0.000 0.763 466 L CB -0.752 41.285 42.059 -0.036 0.000 0.908 466 L HN 0.386 nan 8.230 nan 0.000 0.437 467 A N 0.092 122.783 122.820 -0.215 0.000 1.873 467 A HA -0.274 4.046 4.320 0.000 0.000 0.218 467 A C 1.992 179.416 177.584 -0.268 0.000 1.193 467 A CA 2.249 53.955 52.037 -0.552 0.000 0.629 467 A CB -0.576 17.765 19.000 -1.099 0.000 0.826 467 A HN 0.347 nan 8.150 nan 0.000 0.447 468 D N -0.447 119.877 120.400 -0.127 0.000 2.183 468 D HA 0.045 4.685 4.640 0.000 0.000 0.203 468 D C 2.236 178.592 176.300 0.093 0.000 0.969 468 D CA 1.228 55.238 54.000 0.017 0.000 0.842 468 D CB -0.323 40.527 40.800 0.083 0.000 0.957 468 D HN 0.416 nan 8.370 nan 0.000 0.484 469 A N 0.766 123.632 122.820 0.077 0.000 1.902 469 A HA -0.137 4.183 4.320 0.000 0.000 0.217 469 A C 2.369 180.059 177.584 0.177 0.000 1.181 469 A CA 0.928 53.080 52.037 0.191 0.000 0.623 469 A CB -0.704 18.306 19.000 0.017 0.000 0.818 469 A HN 0.208 nan 8.150 nan 0.000 0.443 470 L N -0.731 120.533 121.223 0.068 0.000 2.056 470 L HA -0.129 4.211 4.340 0.000 0.000 0.207 470 L C 2.500 179.402 176.870 0.054 0.000 1.078 470 L CA 0.862 55.724 54.840 0.036 0.000 0.749 470 L CB -0.562 41.446 42.059 -0.085 0.000 0.901 470 L HN 0.229 nan 8.230 nan 0.000 0.433 471 V N -0.825 119.137 119.914 0.079 0.000 2.332 471 V HA -0.345 3.775 4.120 0.000 0.000 0.248 471 V C 2.225 178.355 176.094 0.060 0.000 1.055 471 V CA 2.000 64.344 62.300 0.074 0.000 1.038 471 V CB -0.641 31.247 31.823 0.109 0.000 0.651 471 V HN 0.410 nan 8.190 nan 0.000 0.450 472 Y N 1.146 121.431 120.300 -0.026 0.000 2.133 472 Y HA -0.149 4.401 4.550 0.000 0.000 0.287 472 Y C 2.424 178.284 175.900 -0.066 0.000 1.134 472 Y CA 1.590 59.646 58.100 -0.073 0.000 1.133 472 Y CB -0.588 37.794 38.460 -0.131 0.000 0.987 472 Y HN 0.139 nan 8.280 nan 0.000 0.502 473 A N 0.254 123.162 122.820 0.146 0.000 1.892 473 A HA -0.326 3.994 4.320 0.000 0.000 0.218 473 A C 2.200 179.751 177.584 -0.056 0.000 1.188 473 A CA 2.256 54.317 52.037 0.040 0.000 0.631 473 A CB -1.063 18.010 19.000 0.121 0.000 0.822 473 A HN 0.667 nan 8.150 nan 0.000 0.447 474 E N -0.421 119.761 120.200 -0.030 0.000 2.106 474 E HA -0.176 4.174 4.350 0.000 0.000 0.192 474 E C 1.909 178.452 176.600 -0.094 0.000 0.984 474 E CA 1.255 57.629 56.400 -0.044 0.000 0.806 474 E CB -0.079 29.604 29.700 -0.029 0.000 0.750 474 E HN 0.624 nan 8.360 nan 0.000 0.458 475 K N 0.124 120.438 120.400 -0.142 0.000 2.280 475 K HA -0.084 4.236 4.320 0.000 0.000 0.202 475 K C 1.971 178.439 176.600 -0.221 0.000 1.047 475 K CA 0.678 56.858 56.287 -0.177 0.000 0.942 475 K CB 0.001 32.373 32.500 -0.212 0.000 0.739 475 K HN 0.221 nan 8.250 nan 0.000 0.457 476 L N -0.001 121.050 121.223 -0.286 0.000 2.265 476 L HA -0.070 4.270 4.340 0.000 0.000 0.215 476 L C 0.986 177.765 176.870 -0.152 0.000 1.117 476 L CA 0.792 55.467 54.840 -0.276 0.000 0.782 476 L CB -0.779 41.022 42.059 -0.429 0.000 0.914 476 L HN 0.404 nan 8.230 nan 0.000 0.441 477 G N 1.140 109.876 108.800 -0.106 0.000 2.417 477 G HA2 -0.170 3.790 3.960 0.000 0.000 0.291 477 G HA3 -0.170 3.790 3.960 0.000 0.000 0.291 477 G C -0.055 174.824 174.900 -0.034 0.000 1.094 477 G CA 0.180 45.244 45.100 -0.060 0.000 1.146 477 G HN 0.254 nan 8.290 nan 0.000 0.519 478 V N -2.676 117.226 119.914 -0.021 0.000 3.096 478 V HA 0.718 4.838 4.120 0.000 0.000 0.319 478 V C 1.086 177.153 176.094 -0.045 0.000 1.082 478 V CA -0.038 62.268 62.300 0.010 0.000 1.022 478 V CB 1.727 33.596 31.823 0.076 0.000 1.103 478 V HN 0.130 nan 8.190 nan 0.000 0.455 479 D N -0.481 119.838 120.400 -0.134 0.000 2.194 479 D HA 0.064 4.704 4.640 0.000 0.000 0.204 479 D C -0.385 175.673 176.300 -0.403 0.000 0.964 479 D CA 1.898 55.676 54.000 -0.370 0.000 0.846 479 D CB 0.126 40.536 40.800 -0.649 0.000 0.962 479 D HN 0.643 nan 8.370 nan 0.000 0.490 480 Y N -0.413 119.969 120.300 0.136 0.000 2.492 480 Y HA 0.474 5.024 4.550 0.000 0.000 0.346 480 Y C -0.184 175.824 175.900 0.181 0.000 0.997 480 Y CA -0.936 57.268 58.100 0.174 0.000 1.025 480 Y CB 1.761 40.376 38.460 0.258 0.000 1.263 480 Y HN -0.305 nan 8.280 nan 0.000 0.454 481 I N 3.385 124.177 120.570 0.370 0.000 2.418 481 I HA 0.547 4.717 4.170 0.000 0.000 0.287 481 I C -1.090 175.199 176.117 0.286 0.000 1.008 481 I CA -0.994 60.502 61.300 0.327 0.000 1.104 481 I CB 1.690 39.907 38.000 0.363 0.000 1.264 481 I HN 0.247 nan 8.210 nan 0.000 0.438 482 V N 5.052 125.074 119.914 0.180 0.000 2.407 482 V HA 0.265 4.385 4.120 0.000 0.000 0.291 482 V C -0.642 175.519 176.094 0.113 0.000 1.018 482 V CA -0.582 61.735 62.300 0.028 0.000 0.842 482 V CB 1.839 33.562 31.823 -0.166 0.000 0.996 482 V HN 0.861 nan 8.190 nan 0.000 0.426 483 D N 4.172 124.675 120.400 0.171 0.000 2.268 483 D HA 0.682 5.322 4.640 0.000 0.000 0.249 483 D C -0.549 175.855 176.300 0.173 0.000 1.008 483 D CA -0.591 53.541 54.000 0.221 0.000 0.939 483 D CB 2.469 43.471 40.800 0.335 0.000 1.170 483 D HN 0.474 nan 8.370 nan 0.000 0.468 484 I N 0.504 121.165 120.570 0.150 0.000 2.512 484 I HA 0.684 4.854 4.170 0.000 0.000 0.287 484 I C -1.734 174.451 176.117 0.113 0.000 1.069 484 I CA -0.490 60.879 61.300 0.115 0.000 1.056 484 I CB 1.290 39.342 38.000 0.087 0.000 1.229 484 I HN 0.773 nan 8.210 nan 0.000 0.429 485 A N 3.469 126.361 122.820 0.119 0.000 2.549 485 A HA 0.612 4.932 4.320 0.000 0.000 0.297 485 A C -0.404 177.194 177.584 0.024 0.000 1.061 485 A CA -0.482 51.604 52.037 0.082 0.000 0.690 485 A CB 1.395 20.489 19.000 0.156 0.000 1.287 485 A HN 0.664 nan 8.150 nan 0.000 0.402 486 T N 1.247 115.746 114.554 -0.092 0.000 4.104 486 T HA 0.313 4.663 4.350 0.000 0.000 0.285 486 T C 0.734 175.396 174.700 -0.064 0.000 1.346 486 T CA -0.117 61.887 62.100 -0.160 0.000 1.158 486 T CB -0.327 68.213 68.868 -0.546 0.000 1.290 486 T HN 0.461 nan 8.240 nan 0.000 0.975 487 L N 2.797 124.048 121.223 0.047 0.000 2.130 487 L HA 0.274 4.614 4.340 0.000 0.000 0.200 487 L C 1.264 178.176 176.870 0.070 0.000 1.075 487 L CA 1.347 56.231 54.840 0.075 0.000 0.768 487 L CB -0.165 41.999 42.059 0.175 0.000 0.933 487 L HN 0.806 nan 8.230 nan 0.000 0.451 488 T N -4.141 110.476 114.554 0.105 0.000 2.840 488 T HA 0.497 4.847 4.350 0.000 0.000 0.287 488 T C 1.012 175.797 174.700 0.141 0.000 0.991 488 T CA -0.319 61.847 62.100 0.110 0.000 0.964 488 T CB 1.329 70.266 68.868 0.116 0.000 0.954 488 T HN 0.198 nan 8.240 nan 0.000 0.438 489 G N 1.917 110.802 108.800 0.142 0.000 2.475 489 G HA2 -0.129 3.831 3.960 0.000 0.000 0.220 489 G HA3 -0.129 3.831 3.960 0.000 0.000 0.220 489 G C 1.660 176.697 174.900 0.228 0.000 1.125 489 G CA 0.752 45.958 45.100 0.177 0.000 0.755 489 G HN 1.163 nan 8.290 nan 0.000 0.565 490 A N 0.605 123.558 122.820 0.222 0.000 2.032 490 A HA -0.091 4.229 4.320 0.000 0.000 0.221 490 A C 2.372 180.107 177.584 0.252 0.000 1.165 490 A CA 1.959 54.159 52.037 0.273 0.000 0.645 490 A CB -0.337 18.759 19.000 0.161 0.000 0.807 490 A HN 0.321 nan 8.150 nan 0.000 0.453 491 M N -0.680 119.036 119.600 0.193 0.000 2.195 491 M HA -0.118 4.362 4.480 0.000 0.000 0.260 491 M C 1.945 178.297 176.300 0.088 0.000 1.066 491 M CA 1.181 56.573 55.300 0.153 0.000 1.089 491 M CB -1.358 31.328 32.600 0.144 0.000 1.377 491 M HN 0.432 nan 8.290 nan 0.000 0.411 492 L N -1.913 119.335 121.223 0.042 0.000 2.291 492 L HA -0.189 4.151 4.340 0.000 0.000 0.214 492 L C 1.799 178.506 176.870 -0.272 0.000 1.120 492 L CA 0.868 55.624 54.840 -0.138 0.000 0.799 492 L CB -0.445 41.452 42.059 -0.270 0.000 0.925 492 L HN 0.229 nan 8.230 nan 0.000 0.446 493 Y N -1.647 118.660 120.300 0.013 0.000 2.497 493 Y HA -0.043 4.507 4.550 0.000 0.000 0.265 493 Y C 2.653 178.551 175.900 -0.002 0.000 1.111 493 Y CA 0.615 58.714 58.100 -0.002 0.000 1.288 493 Y CB 0.125 38.585 38.460 0.000 0.000 1.082 493 Y HN 0.193 nan 8.280 nan 0.000 0.536 494 S N -0.452 115.327 115.700 0.132 0.000 2.431 494 S HA 0.037 4.507 4.470 0.000 0.000 0.210 494 S C 1.453 176.053 174.600 0.000 0.000 1.013 494 S CA 0.440 58.686 58.200 0.076 0.000 0.920 494 S CB -0.677 62.590 63.200 0.111 0.000 0.882 494 S HN 0.295 nan 8.310 nan 0.000 0.567 495 L N 1.502 122.729 121.223 0.007 0.000 2.554 495 L HA 0.429 4.769 4.340 0.000 0.000 0.225 495 L C 1.540 178.384 176.870 -0.044 0.000 1.104 495 L CA 0.254 55.068 54.840 -0.042 0.000 0.866 495 L CB -0.670 41.400 42.059 0.017 0.000 1.047 495 L HN 0.759 nan 8.230 nan 0.000 0.468 496 G N 1.055 109.836 108.800 -0.031 0.000 2.542 496 G HA2 -0.303 3.658 3.960 0.000 0.000 0.235 496 G HA3 -0.303 3.658 3.960 0.000 0.000 0.235 496 G C 0.211 175.119 174.900 0.013 0.000 1.286 496 G CA -0.039 45.033 45.100 -0.046 0.000 0.904 496 G HN 0.259 nan 8.290 nan 0.000 0.577 497 T N -3.455 111.120 114.554 0.035 0.000 3.375 497 T HA 0.748 5.098 4.350 0.000 0.000 0.363 497 T C 0.414 175.187 174.700 0.122 0.000 1.837 497 T CA 0.808 62.969 62.100 0.102 0.000 1.445 497 T CB 0.749 69.725 68.868 0.180 0.000 1.089 497 T HN 1.637 nan 8.240 nan 0.000 0.722 498 S N 0.934 116.728 115.700 0.157 0.000 1.984 498 S HA 0.198 4.668 4.470 0.000 0.000 0.220 498 S C -1.390 173.549 174.600 0.565 0.000 0.849 498 S CA -0.263 58.121 58.200 0.307 0.000 1.653 498 S CB 0.253 63.629 63.200 0.293 0.000 1.163 498 S HN 0.651 nan 8.310 nan 0.000 0.522 499 Y N 1.463 121.763 120.300 -0.001 0.000 2.330 499 Y HA 0.723 5.273 4.550 0.000 0.000 0.324 499 Y C 0.013 175.906 175.900 -0.012 0.000 1.093 499 Y CA -1.250 56.874 58.100 0.039 0.000 1.103 499 Y CB 1.032 39.518 38.460 0.044 0.000 1.183 499 Y HN 0.195 nan 8.280 nan 0.000 0.433 500 A N 1.752 124.594 122.820 0.036 0.000 2.304 500 A HA 0.757 5.077 4.320 0.000 0.000 0.271 500 A C 0.532 178.178 177.584 0.103 0.000 1.091 500 A CA 0.028 52.050 52.037 -0.026 0.000 0.812 500 A CB 0.275 19.185 19.000 -0.150 0.000 1.056 500 A HN 0.896 nan 8.150 nan 0.000 0.489 501 G N -0.789 108.057 108.800 0.076 0.000 2.348 501 G HA2 0.516 4.476 3.960 0.000 0.000 0.312 501 G HA3 0.516 4.476 3.960 0.000 0.000 0.312 501 G C -1.014 173.866 174.900 -0.034 0.000 1.126 501 G CA -0.264 44.851 45.100 0.025 0.000 0.865 501 G HN 1.181 nan 8.290 nan 0.000 0.474 502 V N 3.154 122.992 119.914 -0.126 0.000 2.487 502 V HA 0.798 4.918 4.120 0.000 0.000 0.298 502 V C -1.157 174.864 176.094 -0.121 0.000 1.028 502 V CA -0.897 61.346 62.300 -0.095 0.000 0.860 502 V CB 0.820 32.565 31.823 -0.130 0.000 0.991 502 V HN 0.564 nan 8.190 nan 0.000 0.427 503 F N 4.416 124.337 119.950 -0.048 0.000 2.598 503 F HA 0.988 5.515 4.527 -0.000 0.000 0.327 503 F C 0.767 176.427 175.800 -0.234 0.000 1.057 503 F CA -0.044 57.979 58.000 0.039 0.000 0.957 503 F CB 2.512 41.584 39.000 0.121 0.000 1.278 503 F HN 0.762 nan 8.300 nan 0.000 0.484 504 G N 0.459 109.285 108.800 0.044 0.000 2.430 504 G HA2 0.246 4.206 3.960 0.000 0.000 0.300 504 G HA3 0.246 4.206 3.960 0.000 0.000 0.300 504 G C -1.335 173.619 174.900 0.089 0.000 1.330 504 G CA -0.842 44.109 45.100 -0.248 0.000 0.813 504 G HN 0.607 nan 8.290 nan 0.000 0.487 505 N N -0.639 118.166 118.700 0.174 0.000 2.187 505 N HA 0.160 4.900 4.740 0.000 0.000 0.212 505 N C -0.072 175.539 175.510 0.170 0.000 1.152 505 N CA -0.334 52.879 53.050 0.272 0.000 0.872 505 N CB 0.736 39.464 38.487 0.402 0.000 1.025 505 N HN 0.432 nan 8.380 nan 0.000 0.514 506 N N 0.404 119.155 118.700 0.085 0.000 2.503 506 N HA 0.082 4.822 4.740 0.000 0.000 0.287 506 N C -0.342 175.125 175.510 -0.072 0.000 1.096 506 N CA -0.227 52.850 53.050 0.045 0.000 0.936 506 N CB 2.095 40.636 38.487 0.090 0.000 1.570 506 N HN 0.096 nan 8.380 nan 0.000 0.504 507 E N 2.042 122.196 120.200 -0.077 0.000 2.107 507 E HA -0.086 4.264 4.350 0.000 0.000 0.191 507 E C 0.919 177.378 176.600 -0.236 0.000 0.982 507 E CA 0.781 57.051 56.400 -0.216 0.000 0.809 507 E CB 0.271 29.911 29.700 -0.100 0.000 0.756 507 E HN 0.700 nan 8.360 nan 0.000 0.459 508 E N 0.291 120.426 120.200 -0.109 0.000 2.038 508 E HA -0.226 4.124 4.350 0.000 0.000 0.195 508 E C 2.205 178.722 176.600 -0.138 0.000 1.000 508 E CA 1.094 57.444 56.400 -0.082 0.000 0.803 508 E CB -0.067 29.641 29.700 0.013 0.000 0.750 508 E HN 0.200 nan 8.360 nan 0.000 0.448 509 L N 1.268 122.411 121.223 -0.134 0.000 2.017 509 L HA -0.173 4.167 4.340 0.000 0.000 0.208 509 L C 2.176 178.839 176.870 -0.346 0.000 1.073 509 L CA 1.526 56.219 54.840 -0.245 0.000 0.745 509 L CB -0.495 41.463 42.059 -0.168 0.000 0.894 509 L HN 0.201 nan 8.230 nan 0.000 0.432 510 I N 0.061 120.387 120.570 -0.407 0.000 2.151 510 I HA -0.363 3.807 4.170 0.000 0.000 0.243 510 I C 2.113 177.922 176.117 -0.513 0.000 1.080 510 I CA 1.519 62.473 61.300 -0.577 0.000 1.339 510 I CB -0.696 36.727 38.000 -0.961 0.000 1.039 510 I HN 0.390 nan 8.210 nan 0.000 0.409 511 N N 1.024 119.465 118.700 -0.433 0.000 2.223 511 N HA -0.147 4.593 4.740 0.000 0.000 0.185 511 N C 1.734 177.127 175.510 -0.195 0.000 1.016 511 N CA 1.187 54.057 53.050 -0.301 0.000 0.863 511 N CB -0.191 38.162 38.487 -0.222 0.000 0.983 511 N HN 0.436 nan 8.380 nan 0.000 0.429 512 K N 0.337 120.639 120.400 -0.164 0.000 2.148 512 K HA 0.046 4.366 4.320 0.000 0.000 0.204 512 K C 1.776 178.351 176.600 -0.042 0.000 1.050 512 K CA 0.537 56.799 56.287 -0.041 0.000 0.942 512 K CB 0.157 32.693 32.500 0.059 0.000 0.724 512 K HN 0.111 nan 8.250 nan 0.000 0.446 513 I N 1.242 121.671 120.570 -0.235 0.000 2.286 513 I HA -0.205 3.965 4.170 0.000 0.000 0.245 513 I C 2.179 178.190 176.117 -0.175 0.000 1.104 513 I CA 1.321 62.452 61.300 -0.282 0.000 1.397 513 I CB -0.771 36.987 38.000 -0.403 0.000 1.072 513 I HN 0.167 nan 8.210 nan 0.000 0.417 514 L N 0.028 121.135 121.223 -0.193 0.000 2.083 514 L HA -0.239 4.101 4.340 0.000 0.000 0.209 514 L C 2.657 179.472 176.870 -0.090 0.000 1.083 514 L CA 1.099 55.852 54.840 -0.146 0.000 0.752 514 L CB -0.648 41.301 42.059 -0.184 0.000 0.899 514 L HN 0.237 nan 8.230 nan 0.000 0.433 515 Q N 0.455 120.209 119.800 -0.077 0.000 2.030 515 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 515 Q C 2.332 178.324 176.000 -0.013 0.000 0.986 515 Q CA 2.411 58.192 55.803 -0.037 0.000 0.843 515 Q CB -0.423 28.299 28.738 -0.026 0.000 0.904 515 Q HN 0.329 nan 8.270 nan 0.000 0.420 516 S N -0.272 115.435 115.700 0.010 0.000 2.402 516 S HA -0.213 4.257 4.470 0.000 0.000 0.233 516 S C 1.962 176.550 174.600 -0.020 0.000 1.030 516 S CA 1.179 59.395 58.200 0.028 0.000 1.003 516 S CB -0.631 62.623 63.200 0.089 0.000 0.813 516 S HN 0.505 nan 8.310 nan 0.000 0.477 517 S N 1.163 116.832 115.700 -0.051 0.000 2.348 517 S HA -0.124 4.346 4.470 0.000 0.000 0.221 517 S C 1.871 176.430 174.600 -0.067 0.000 1.033 517 S CA 1.190 59.347 58.200 -0.072 0.000 1.010 517 S CB -0.225 62.936 63.200 -0.064 0.000 0.891 517 S HN 0.456 nan 8.310 nan 0.000 0.442 518 K N 0.056 120.429 120.400 -0.045 0.000 2.044 518 K HA -0.119 4.201 4.320 0.000 0.000 0.210 518 K C 2.437 179.018 176.600 -0.031 0.000 1.049 518 K CA 1.925 58.191 56.287 -0.036 0.000 0.927 518 K CB -0.645 31.845 32.500 -0.017 0.000 0.713 518 K HN 0.712 nan 8.250 nan 0.000 0.443 519 T N -1.619 112.932 114.554 -0.005 0.000 3.014 519 T HA -0.037 4.313 4.350 0.000 0.000 0.263 519 T C 2.016 176.750 174.700 0.056 0.000 1.078 519 T CA 1.115 63.231 62.100 0.027 0.000 1.135 519 T CB -0.048 68.844 68.868 0.041 0.000 0.895 519 T HN 0.182 nan 8.240 nan 0.000 0.480 520 S N 1.488 117.208 115.700 0.034 0.000 2.496 520 S HA 0.066 4.536 4.470 0.000 0.000 0.224 520 S C 1.123 175.727 174.600 0.007 0.000 0.996 520 S CA 0.186 58.423 58.200 0.062 0.000 0.927 520 S CB -0.667 62.522 63.200 -0.019 0.000 0.774 520 S HN 0.517 nan 8.310 nan 0.000 0.524 521 N N 1.529 120.168 118.700 -0.101 0.000 2.708 521 N HA -0.137 4.603 4.740 0.000 0.000 0.251 521 N C -1.182 174.184 175.510 -0.241 0.000 1.123 521 N CA 1.011 53.901 53.050 -0.267 0.000 0.739 521 N CB -1.321 36.808 38.487 -0.597 0.000 1.113 521 N HN 0.729 nan 8.380 nan 0.000 0.561 522 E N 1.243 121.323 120.200 -0.200 0.000 1.993 522 E HA 0.191 4.541 4.350 0.000 0.000 0.271 522 E C -2.256 174.248 176.600 -0.160 0.000 1.008 522 E CA -1.551 54.678 56.400 -0.285 0.000 0.814 522 E CB 0.799 30.097 29.700 -0.669 0.000 1.098 522 E HN 0.155 nan 8.360 nan 0.000 0.407 523 P HA 0.018 nan 4.420 nan 0.000 0.271 523 P C -0.486 176.720 177.300 -0.156 0.000 1.226 523 P CA 0.040 62.897 63.100 -0.406 0.000 0.765 523 P CB 0.943 31.862 31.700 -1.301 0.000 0.835 524 V N 4.622 124.520 119.914 -0.026 0.000 2.735 524 V HA 0.479 4.599 4.120 0.000 0.000 0.310 524 V C -0.645 175.614 176.094 0.275 0.000 1.061 524 V CA -0.601 61.778 62.300 0.131 0.000 0.913 524 V CB 2.953 34.817 31.823 0.069 0.000 1.005 524 V HN 0.658 nan 8.190 nan 0.000 0.428 525 W N 3.787 125.140 121.300 0.088 0.000 2.785 525 W HA 0.410 5.070 4.660 0.000 0.000 0.333 525 W C -1.488 175.074 176.519 0.072 0.000 1.062 525 W CA -0.866 56.547 57.345 0.114 0.000 1.233 525 W CB 2.072 31.620 29.460 0.146 0.000 1.413 525 W HN 0.753 nan 8.180 nan 0.000 0.489 526 W N 7.708 128.722 121.300 -0.477 0.000 2.356 526 W HA 0.469 5.129 4.660 -0.000 0.000 0.311 526 W C -1.376 174.966 176.519 -0.296 0.000 1.328 526 W CA -0.611 56.495 57.345 -0.398 0.000 1.251 526 W CB 0.027 29.232 29.460 -0.425 0.000 1.280 526 W HN 0.175 nan 8.180 nan 0.000 0.524 527 L N 9.267 130.332 121.223 -0.264 0.000 2.341 527 L HA 0.533 4.873 4.340 0.000 0.000 0.267 527 L C -1.802 174.817 176.870 -0.418 0.000 1.009 527 L CA -2.260 52.295 54.840 -0.476 0.000 0.819 527 L CB 2.499 44.097 42.059 -0.769 0.000 1.323 527 L HN 0.269 nan 8.230 nan 0.000 0.425 528 P HA 0.292 nan 4.420 nan 0.000 0.286 528 P C -0.899 176.584 177.300 0.305 0.000 1.261 528 P CA -0.324 62.761 63.100 -0.025 0.000 0.821 528 P CB 1.230 32.868 31.700 -0.103 0.000 1.013 529 I N 3.562 124.326 120.570 0.322 0.000 2.291 529 I HA 0.266 4.436 4.170 0.000 0.000 0.292 529 I C 0.638 176.845 176.117 0.150 0.000 1.064 529 I CA -0.536 60.957 61.300 0.321 0.000 1.269 529 I CB 0.192 38.401 38.000 0.348 0.000 1.418 529 I HN 0.105 nan 8.210 nan 0.000 0.485 530 I N 6.616 127.226 120.570 0.067 0.000 2.308 530 I HA 0.088 4.258 4.170 0.000 0.000 0.293 530 I C 1.152 177.159 176.117 -0.185 0.000 1.078 530 I CA -0.220 60.974 61.300 -0.176 0.000 1.292 530 I CB 0.360 38.041 38.000 -0.533 0.000 1.423 530 I HN 0.575 nan 8.210 nan 0.000 0.493 531 N N 4.288 122.932 118.700 -0.092 0.000 2.289 531 N HA -0.196 4.544 4.740 0.000 0.000 0.184 531 N C 1.604 177.079 175.510 -0.058 0.000 1.016 531 N CA 0.943 53.973 53.050 -0.034 0.000 0.872 531 N CB 0.035 38.520 38.487 -0.003 0.000 0.973 531 N HN 0.598 nan 8.380 nan 0.000 0.433 532 E N -0.140 119.968 120.200 -0.153 0.000 2.219 532 E HA -0.191 4.159 4.350 0.000 0.000 0.198 532 E C 0.687 177.293 176.600 0.011 0.000 0.998 532 E CA 0.974 57.308 56.400 -0.111 0.000 0.818 532 E CB 0.004 29.606 29.700 -0.163 0.000 0.741 532 E HN 0.390 nan 8.360 nan 0.000 0.477 533 Y N -0.424 119.913 120.300 0.060 0.000 2.546 533 Y HA 0.074 4.624 4.550 0.000 0.000 0.287 533 Y C 2.049 177.987 175.900 0.063 0.000 1.158 533 Y CA 0.463 58.600 58.100 0.062 0.000 1.307 533 Y CB -0.392 38.111 38.460 0.073 0.000 1.036 533 Y HN -0.010 nan 8.280 nan 0.000 0.532 534 R N 1.555 122.161 120.500 0.177 0.000 2.105 534 R HA -0.144 4.196 4.340 0.000 0.000 0.239 534 R C 2.177 178.541 176.300 0.106 0.000 1.135 534 R CA 1.485 57.662 56.100 0.128 0.000 0.967 534 R CB -0.786 29.560 30.300 0.077 0.000 0.861 534 R HN 0.222 nan 8.270 nan 0.000 0.442 535 A N -0.590 122.288 122.820 0.095 0.000 1.972 535 A HA -0.141 4.179 4.320 0.000 0.000 0.219 535 A C 2.077 179.706 177.584 0.076 0.000 1.169 535 A CA 1.922 54.002 52.037 0.072 0.000 0.635 535 A CB -1.091 17.946 19.000 0.061 0.000 0.810 535 A HN 0.619 nan 8.150 nan 0.000 0.446 536 T N -2.329 112.284 114.554 0.099 0.000 3.113 536 T HA 0.140 4.490 4.350 0.000 0.000 0.263 536 T C 1.222 175.972 174.700 0.082 0.000 1.143 536 T CA 0.859 63.006 62.100 0.079 0.000 1.090 536 T CB -0.384 68.527 68.868 0.072 0.000 0.922 536 T HN 0.316 nan 8.240 nan 0.000 0.521 537 L N 0.665 121.951 121.223 0.105 0.000 2.611 537 L HA 0.313 4.653 4.340 0.000 0.000 0.229 537 L C 0.206 177.136 176.870 0.099 0.000 1.137 537 L CA -0.429 54.484 54.840 0.122 0.000 0.901 537 L CB -0.343 41.820 42.059 0.173 0.000 1.098 537 L HN 0.115 nan 8.230 nan 0.000 0.456 538 N N 1.126 119.867 118.700 0.068 0.000 2.399 538 N HA 0.004 4.744 4.740 0.000 0.000 0.259 538 N C -0.024 175.510 175.510 0.040 0.000 1.160 538 N CA 0.269 53.345 53.050 0.044 0.000 0.946 538 N CB 1.070 39.572 38.487 0.025 0.000 1.156 538 N HN -0.061 nan 8.380 nan 0.000 0.489 539 S N 1.730 117.458 115.700 0.048 0.000 2.523 539 S HA 0.112 4.582 4.470 0.000 0.000 0.275 539 S C 1.373 175.969 174.600 -0.008 0.000 1.281 539 S CA -0.574 57.657 58.200 0.052 0.000 1.050 539 S CB 0.842 64.099 63.200 0.096 0.000 0.937 539 S HN 0.493 nan 8.310 nan 0.000 0.492 540 K N 3.923 124.293 120.400 -0.051 0.000 2.152 540 K HA -0.086 4.234 4.320 0.000 0.000 0.206 540 K C 0.560 176.890 176.600 -0.449 0.000 1.048 540 K CA 2.030 58.160 56.287 -0.261 0.000 0.933 540 K CB -0.222 32.074 32.500 -0.339 0.000 0.721 540 K HN 0.816 nan 8.250 nan 0.000 0.447 541 Y N -1.454 118.860 120.300 0.023 0.000 2.609 541 Y HA 0.439 4.989 4.550 0.000 0.000 0.281 541 Y C 0.936 176.853 175.900 0.029 0.000 1.132 541 Y CA 0.046 58.159 58.100 0.022 0.000 1.264 541 Y CB -0.084 38.388 38.460 0.020 0.000 1.325 541 Y HN 0.014 nan 8.280 nan 0.000 0.514 542 A N 0.211 123.138 122.820 0.178 0.000 2.242 542 A HA 0.222 4.542 4.320 0.000 0.000 0.304 542 A C 0.674 178.309 177.584 0.085 0.000 1.100 542 A CA -0.062 52.053 52.037 0.131 0.000 0.860 542 A CB 0.092 19.177 19.000 0.143 0.000 1.168 542 A HN 0.259 nan 8.150 nan 0.000 0.503 543 D N -0.754 119.690 120.400 0.073 0.000 2.144 543 D HA 0.003 4.643 4.640 0.000 0.000 0.199 543 D C 0.361 176.689 176.300 0.047 0.000 0.984 543 D CA 1.728 55.751 54.000 0.038 0.000 0.834 543 D CB 0.066 40.873 40.800 0.012 0.000 0.955 543 D HN 0.423 nan 8.370 nan 0.000 0.465 544 I N -0.268 120.364 120.570 0.103 0.000 2.841 544 I HA 0.127 4.297 4.170 0.000 0.000 0.298 544 I C -1.457 174.791 176.117 0.218 0.000 1.304 544 I CA -0.762 60.624 61.300 0.144 0.000 1.019 544 I CB 1.991 40.062 38.000 0.118 0.000 1.282 544 I HN -0.333 nan 8.210 nan 0.000 0.432 545 N N 5.137 123.959 118.700 0.205 0.000 2.529 545 N HA 0.125 4.865 4.740 0.000 0.000 0.278 545 N C 0.359 176.015 175.510 0.244 0.000 1.146 545 N CA -0.109 53.053 53.050 0.186 0.000 0.980 545 N CB 1.657 40.216 38.487 0.120 0.000 1.124 545 N HN 0.661 nan 8.380 nan 0.000 0.458 546 Q N 1.905 121.764 119.800 0.097 0.000 2.119 546 Q HA -0.054 4.286 4.340 0.000 0.000 0.201 546 Q C 0.233 176.100 176.000 -0.222 0.000 0.972 546 Q CA 1.142 56.823 55.803 -0.203 0.000 0.847 546 Q CB 0.181 28.817 28.738 -0.171 0.000 0.903 546 Q HN 0.750 nan 8.270 nan 0.000 0.433 547 I N -3.430 117.100 120.570 -0.066 0.000 3.042 547 I HA 0.471 4.641 4.170 0.000 0.000 0.310 547 I C -0.585 175.536 176.117 0.007 0.000 1.117 547 I CA -1.225 60.048 61.300 -0.046 0.000 1.003 547 I CB 2.114 40.080 38.000 -0.057 0.000 1.228 547 I HN -0.257 nan 8.210 nan 0.000 0.443 548 S N 1.276 116.979 115.700 0.004 0.000 2.537 548 S HA 0.247 4.717 4.470 0.000 0.000 0.275 548 S C 1.056 175.650 174.600 -0.010 0.000 1.272 548 S CA 0.043 58.248 58.200 0.008 0.000 1.050 548 S CB 0.922 64.115 63.200 -0.012 0.000 0.961 548 S HN 0.854 nan 8.310 nan 0.000 0.496 549 S N 3.027 118.726 115.700 -0.003 0.000 2.501 549 S HA -0.017 4.453 4.470 0.000 0.000 0.220 549 S C 1.519 176.105 174.600 -0.023 0.000 0.997 549 S CA 0.700 58.894 58.200 -0.012 0.000 0.919 549 S CB -0.256 62.943 63.200 -0.001 0.000 0.778 549 S HN 0.777 nan 8.310 nan 0.000 0.523 550 S N 0.417 116.101 115.700 -0.027 0.000 2.499 550 S HA 0.303 4.773 4.470 0.000 0.000 0.225 550 S C 0.390 174.940 174.600 -0.083 0.000 1.050 550 S CA -0.164 58.011 58.200 -0.042 0.000 0.928 550 S CB -0.385 62.800 63.200 -0.024 0.000 0.803 550 S HN 0.252 nan 8.310 nan 0.000 0.506 551 V N 3.424 123.265 119.914 -0.122 0.000 2.385 551 V HA 0.320 4.440 4.120 0.000 0.000 0.269 551 V C 0.797 176.776 176.094 -0.191 0.000 1.043 551 V CA -0.381 61.775 62.300 -0.240 0.000 0.906 551 V CB 1.156 32.707 31.823 -0.453 0.000 0.995 551 V HN 0.368 nan 8.190 nan 0.000 0.467 552 K N 3.300 123.598 120.400 -0.170 0.000 2.432 552 K HA 0.154 4.474 4.320 0.000 0.000 0.196 552 K C 1.159 177.701 176.600 -0.097 0.000 1.038 552 K CA 0.595 56.812 56.287 -0.116 0.000 0.986 552 K CB 0.240 32.677 32.500 -0.104 0.000 0.782 552 K HN 0.743 nan 8.250 nan 0.000 0.485 553 A N 1.768 124.504 122.820 -0.139 0.000 2.981 553 A HA 0.064 4.384 4.320 0.000 0.000 0.280 553 A C 0.993 178.587 177.584 0.016 0.000 1.797 553 A CA -0.044 51.969 52.037 -0.041 0.000 1.456 553 A CB -0.379 18.598 19.000 -0.038 0.000 1.057 553 A HN 0.144 nan 8.150 nan 0.000 0.602 554 S N 0.753 116.471 115.700 0.031 0.000 2.383 554 S HA -0.134 4.336 4.470 0.000 0.000 0.227 554 S C 2.138 176.778 174.600 0.067 0.000 1.026 554 S CA 1.552 59.773 58.200 0.035 0.000 0.981 554 S CB -0.140 63.078 63.200 0.030 0.000 0.818 554 S HN 0.752 nan 8.310 nan 0.000 0.472 555 S N 1.868 117.640 115.700 0.120 0.000 2.399 555 S HA 0.034 4.504 4.470 0.000 0.000 0.231 555 S C 1.750 176.353 174.600 0.005 0.000 1.022 555 S CA 0.977 59.250 58.200 0.122 0.000 0.983 555 S CB -0.396 62.994 63.200 0.317 0.000 0.803 555 S HN 0.434 nan 8.310 nan 0.000 0.480 556 I N 0.778 121.451 120.570 0.172 0.000 2.277 556 I HA -0.080 4.090 4.170 0.000 0.000 0.243 556 I C 2.148 178.367 176.117 0.170 0.000 1.094 556 I CA 0.686 62.130 61.300 0.240 0.000 1.393 556 I CB -0.390 37.874 38.000 0.439 0.000 1.078 556 I HN 0.127 nan 8.210 nan 0.000 0.417 557 V N 1.303 121.318 119.914 0.167 0.000 2.332 557 V HA -0.312 3.808 4.120 0.000 0.000 0.248 557 V C 2.755 178.928 176.094 0.132 0.000 1.055 557 V CA 2.027 64.421 62.300 0.156 0.000 1.038 557 V CB -1.075 30.800 31.823 0.087 0.000 0.651 557 V HN 0.490 nan 8.190 nan 0.000 0.450 558 A N -0.432 122.425 122.820 0.061 0.000 1.908 558 A HA -0.235 4.085 4.320 0.000 0.000 0.218 558 A C 2.499 180.134 177.584 0.084 0.000 1.181 558 A CA 2.334 54.398 52.037 0.045 0.000 0.627 558 A CB -0.765 18.232 19.000 -0.006 0.000 0.818 558 A HN 0.506 nan 8.150 nan 0.000 0.445 559 S N -0.573 115.116 115.700 -0.017 0.000 2.359 559 S HA -0.147 4.323 4.470 0.000 0.000 0.224 559 S C 1.827 176.576 174.600 0.250 0.000 1.035 559 S CA 1.507 59.733 58.200 0.044 0.000 1.018 559 S CB -0.399 62.652 63.200 -0.249 0.000 0.876 559 S HN 0.396 nan 8.310 nan 0.000 0.448 560 L N 0.686 122.040 121.223 0.218 0.000 2.083 560 L HA 0.014 4.354 4.340 0.000 0.000 0.209 560 L C 1.879 178.867 176.870 0.197 0.000 1.083 560 L CA 1.510 56.481 54.840 0.218 0.000 0.752 560 L CB -0.971 41.219 42.059 0.219 0.000 0.899 560 L HN 0.343 nan 8.230 nan 0.000 0.433 561 F N -0.448 119.560 119.950 0.096 0.000 2.084 561 F HA -0.217 4.310 4.527 0.000 0.000 0.296 561 F C 2.184 178.089 175.800 0.175 0.000 1.111 561 F CA 1.596 59.675 58.000 0.131 0.000 1.224 561 F CB -0.310 38.754 39.000 0.106 0.000 0.991 561 F HN -0.017 nan 8.300 nan 0.000 0.471 562 L N 0.488 121.854 121.223 0.239 0.000 2.129 562 L HA -0.272 4.068 4.340 0.000 0.000 0.212 562 L C 2.478 179.121 176.870 -0.379 0.000 1.087 562 L CA 1.895 56.724 54.840 -0.018 0.000 0.757 562 L CB -0.828 41.232 42.059 0.002 0.000 0.896 562 L HN 0.197 nan 8.230 nan 0.000 0.434 563 K N 0.133 120.348 120.400 -0.308 0.000 2.211 563 K HA -0.159 4.161 4.320 0.000 0.000 0.203 563 K C 1.823 178.211 176.600 -0.352 0.000 1.050 563 K CA 0.897 56.923 56.287 -0.435 0.000 0.945 563 K CB 0.134 32.655 32.500 0.036 0.000 0.732 563 K HN 0.180 nan 8.250 nan 0.000 0.451 564 E N -0.254 119.738 120.200 -0.347 0.000 2.463 564 E HA -0.152 4.198 4.350 0.000 0.000 0.201 564 E C 0.448 176.517 176.600 -0.886 0.000 1.045 564 E CA 0.843 56.885 56.400 -0.596 0.000 0.872 564 E CB 0.041 29.260 29.700 -0.802 0.000 0.797 564 E HN 0.390 nan 8.360 nan 0.000 0.538 565 F N -0.597 119.102 119.950 -0.419 0.000 2.654 565 F HA 0.143 4.670 4.527 0.000 0.000 0.303 565 F C 0.309 175.912 175.800 -0.329 0.000 1.099 565 F CA -0.173 57.622 58.000 -0.341 0.000 1.270 565 F CB 0.986 39.786 39.000 -0.332 0.000 1.024 565 F HN -0.319 nan 8.300 nan 0.000 0.548 566 V N 0.182 119.922 119.914 -0.290 0.000 2.380 566 V HA 0.132 4.252 4.120 0.000 0.000 0.286 566 V C 0.461 176.465 176.094 -0.150 0.000 1.015 566 V CA -0.291 61.871 62.300 -0.230 0.000 0.834 566 V CB 1.237 32.859 31.823 -0.336 0.000 1.009 566 V HN 0.061 nan 8.190 nan 0.000 0.428 567 Q N 2.091 121.829 119.800 -0.104 0.000 2.033 567 Q HA 0.032 4.372 4.340 0.000 0.000 0.196 567 Q C 1.376 177.355 176.000 -0.034 0.000 0.970 567 Q CA 1.492 57.247 55.803 -0.080 0.000 0.828 567 Q CB 0.028 28.722 28.738 -0.073 0.000 0.895 567 Q HN 0.825 nan 8.270 nan 0.000 0.440 568 N N -0.984 117.708 118.700 -0.013 0.000 2.167 568 N HA 0.131 4.871 4.740 0.000 0.000 0.234 568 N C -0.984 174.546 175.510 0.034 0.000 1.312 568 N CA 0.183 53.237 53.050 0.008 0.000 0.861 568 N CB 1.744 40.227 38.487 -0.008 0.000 1.217 568 N HN 0.249 nan 8.380 nan 0.000 0.504 569 T N 0.331 114.923 114.554 0.063 0.000 2.856 569 T HA 0.521 4.871 4.350 0.000 0.000 0.283 569 T C 0.021 174.834 174.700 0.189 0.000 1.008 569 T CA -0.538 61.621 62.100 0.098 0.000 0.997 569 T CB 2.397 71.319 68.868 0.090 0.000 0.992 569 T HN 0.140 nan 8.240 nan 0.000 0.454 570 A N 2.673 125.614 122.820 0.201 0.000 2.561 570 A HA 0.344 4.664 4.320 0.000 0.000 0.251 570 A C -0.598 177.209 177.584 0.371 0.000 1.062 570 A CA 0.006 52.214 52.037 0.285 0.000 0.761 570 A CB -0.521 18.706 19.000 0.378 0.000 0.986 570 A HN 0.860 nan 8.150 nan 0.000 0.510 571 W N 2.692 124.065 121.300 0.121 0.000 3.022 571 W HA 0.630 5.290 4.660 0.000 0.000 0.335 571 W C -0.588 175.982 176.519 0.083 0.000 1.133 571 W CA -0.072 57.337 57.345 0.107 0.000 1.219 571 W CB 1.352 30.871 29.460 0.100 0.000 1.409 571 W HN 0.923 nan 8.180 nan 0.000 0.507 572 A N 3.654 126.037 122.820 -0.727 0.000 2.454 572 A HA 0.690 5.010 4.320 0.000 0.000 0.302 572 A C -2.176 174.937 177.584 -0.785 0.000 1.079 572 A CA -0.649 50.863 52.037 -0.875 0.000 0.731 572 A CB 1.613 20.315 19.000 -0.496 0.000 1.299 572 A HN 0.932 nan 8.150 nan 0.000 0.413 573 H N 0.595 119.290 119.070 -0.625 0.000 2.782 573 H HA 0.662 5.218 4.556 0.000 0.000 0.347 573 H C -1.764 173.588 175.328 0.039 0.000 1.038 573 H CA -0.804 55.128 56.048 -0.193 0.000 1.255 573 H CB 0.762 30.477 29.762 -0.078 0.000 1.623 573 H HN 0.468 nan 8.280 nan 0.000 0.525 574 I N 4.545 124.965 120.570 -0.250 0.000 2.354 574 I HA 0.166 4.336 4.170 0.000 0.000 0.286 574 I C -0.397 175.585 176.117 -0.224 0.000 1.007 574 I CA -0.701 60.486 61.300 -0.188 0.000 1.167 574 I CB 1.242 39.218 38.000 -0.039 0.000 1.320 574 I HN 0.565 nan 8.210 nan 0.000 0.458 575 D N 7.653 127.933 120.400 -0.199 0.000 2.347 575 D HA 0.273 4.913 4.640 0.000 0.000 0.235 575 D C 0.580 176.876 176.300 -0.006 0.000 1.149 575 D CA -0.270 53.692 54.000 -0.063 0.000 0.850 575 D CB 1.144 41.993 40.800 0.080 0.000 1.061 575 D HN 0.577 nan 8.370 nan 0.000 0.487 576 I N 0.905 121.464 120.570 -0.018 0.000 3.974 576 I HA 0.349 4.519 4.170 0.000 0.000 0.334 576 I C 1.635 177.746 176.117 -0.010 0.000 1.437 576 I CA -0.568 60.679 61.300 -0.088 0.000 1.113 576 I CB 0.571 38.525 38.000 -0.077 0.000 1.063 576 I HN 0.205 nan 8.210 nan 0.000 0.400 577 A N 2.101 124.951 122.820 0.051 0.000 1.958 577 A HA -0.128 4.192 4.320 0.000 0.000 0.221 577 A C 2.307 180.054 177.584 0.271 0.000 1.178 577 A CA 2.248 54.377 52.037 0.154 0.000 0.642 577 A CB -1.321 17.772 19.000 0.155 0.000 0.816 577 A HN 0.573 nan 8.150 nan 0.000 0.453 578 G N -1.121 107.773 108.800 0.156 0.000 2.464 578 G HA2 0.071 4.031 3.960 0.000 0.000 0.217 578 G HA3 0.071 4.031 3.960 0.000 0.000 0.217 578 G C 1.360 176.363 174.900 0.173 0.000 1.138 578 G CA 1.528 46.726 45.100 0.162 0.000 0.793 578 G HN 1.095 nan 8.290 nan 0.000 0.539 579 V N -2.866 117.067 119.914 0.032 0.000 3.621 579 V HA 0.242 4.362 4.120 0.000 0.000 0.263 579 V C 2.359 178.445 176.094 -0.013 0.000 1.272 579 V CA 1.277 63.523 62.300 -0.091 0.000 1.080 579 V CB 0.280 31.779 31.823 -0.541 0.000 0.816 579 V HN 0.213 nan 8.190 nan 0.000 0.451 580 S N -0.189 115.580 115.700 0.115 0.000 2.370 580 S HA -0.177 4.293 4.470 0.000 0.000 0.226 580 S C 0.643 175.412 174.600 0.281 0.000 1.033 580 S CA 1.225 59.571 58.200 0.244 0.000 1.011 580 S CB -0.264 63.137 63.200 0.336 0.000 0.852 580 S HN 0.813 nan 8.310 nan 0.000 0.457 581 W N 2.530 123.839 121.300 0.015 0.000 2.429 581 W HA 0.445 5.104 4.660 -0.000 0.000 0.314 581 W C -0.771 175.484 176.519 -0.441 0.000 1.062 581 W CA -0.992 56.168 57.345 -0.309 0.000 1.211 581 W CB 0.838 29.808 29.460 -0.816 0.000 1.305 581 W HN 0.124 nan 8.180 nan 0.000 0.476 582 N N 5.349 123.477 118.700 -0.954 0.000 2.469 582 N HA 0.078 4.818 4.740 0.000 0.000 0.239 582 N C 0.513 175.678 175.510 -0.574 0.000 1.053 582 N CA -0.112 52.616 53.050 -0.536 0.000 0.937 582 N CB -0.089 38.192 38.487 -0.344 0.000 1.163 582 N HN 0.286 nan 8.380 nan 0.000 0.509 583 F N 2.378 122.324 119.950 -0.006 0.000 2.134 583 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 583 F C 2.085 177.921 175.800 0.059 0.000 1.097 583 F CA 1.180 59.262 58.000 0.136 0.000 1.264 583 F CB 0.054 39.138 39.000 0.140 0.000 1.001 583 F HN 0.425 nan 8.300 nan 0.000 0.479 584 K N 0.058 120.568 120.400 0.184 0.000 2.026 584 K HA -0.098 4.222 4.320 0.000 0.000 0.208 584 K C 2.169 178.797 176.600 0.046 0.000 1.048 584 K CA 1.362 57.711 56.287 0.103 0.000 0.929 584 K CB -0.457 32.090 32.500 0.079 0.000 0.713 584 K HN 0.228 nan 8.250 nan 0.000 0.439 585 A N 0.701 123.509 122.820 -0.020 0.000 2.208 585 A HA -0.001 4.319 4.320 0.000 0.000 0.209 585 A C 0.219 177.746 177.584 -0.095 0.000 1.161 585 A CA 0.247 52.253 52.037 -0.051 0.000 0.782 585 A CB -0.244 18.717 19.000 -0.064 0.000 0.816 585 A HN 0.356 nan 8.150 nan 0.000 0.477 586 R N -1.075 119.357 120.500 -0.115 0.000 3.525 586 R HA -0.202 4.138 4.340 0.000 0.000 0.276 586 R C -0.304 175.816 176.300 -0.300 0.000 1.116 586 R CA 1.446 57.533 56.100 -0.022 0.000 0.745 586 R CB -2.358 28.020 30.300 0.130 0.000 1.185 586 R HN 0.837 nan 8.270 nan 0.000 0.454 587 K N -1.638 118.233 120.400 -0.880 0.000 2.439 587 K HA 0.696 5.016 4.320 0.000 0.000 0.260 587 K C -3.155 172.493 176.600 -1.587 0.000 1.032 587 K CA -2.428 53.239 56.287 -1.033 0.000 0.882 587 K CB 2.320 34.581 32.500 -0.399 0.000 1.420 587 K HN -0.302 nan 8.250 nan 0.000 0.455 588 P HA 0.215 nan 4.420 nan 0.000 0.276 588 P C -0.446 176.763 177.300 -0.151 0.000 1.252 588 P CA -0.587 62.270 63.100 -0.406 0.000 0.802 588 P CB 0.736 32.426 31.700 -0.016 0.000 1.035 589 K N 0.526 120.905 120.400 -0.034 0.000 2.356 589 K HA 0.127 4.447 4.320 0.000 0.000 0.195 589 K C 1.029 177.595 176.600 -0.056 0.000 1.037 589 K CA 0.586 56.879 56.287 0.009 0.000 1.014 589 K CB -0.406 32.147 32.500 0.089 0.000 0.815 589 K HN 0.834 nan 8.250 nan 0.000 0.507 590 G N 2.401 111.218 108.800 0.027 0.000 2.283 590 G HA2 -0.299 3.661 3.960 0.000 0.000 0.280 590 G HA3 -0.299 3.661 3.960 0.000 0.000 0.280 590 G C -0.070 174.826 174.900 -0.006 0.000 1.029 590 G CA 0.031 45.121 45.100 -0.017 0.000 0.840 590 G HN 0.356 nan 8.290 nan 0.000 0.505 591 F N 0.332 120.246 119.950 -0.061 0.000 2.518 591 F HA 0.418 4.945 4.527 0.000 0.000 0.359 591 F C 1.591 177.369 175.800 -0.036 0.000 1.118 591 F CA 1.689 59.662 58.000 -0.046 0.000 1.287 591 F CB 0.797 39.794 39.000 -0.005 0.000 1.132 591 F HN 0.867 nan 8.300 nan 0.000 0.587 592 G N 3.027 111.535 108.800 -0.486 0.000 2.308 592 G HA2 -0.310 3.650 3.960 0.000 0.000 0.221 592 G HA3 -0.310 3.650 3.960 0.000 0.000 0.221 592 G C 0.816 175.611 174.900 -0.176 0.000 1.032 592 G CA 0.079 45.064 45.100 -0.192 0.000 0.623 592 G HN 0.683 nan 8.290 nan 0.000 0.506 593 V N 1.536 121.352 119.914 -0.164 0.000 2.255 593 V HA -0.212 3.908 4.120 0.000 0.000 0.247 593 V C 2.872 178.808 176.094 -0.264 0.000 1.051 593 V CA 3.003 65.215 62.300 -0.147 0.000 1.018 593 V CB -0.656 31.090 31.823 -0.129 0.000 0.641 593 V HN 0.514 nan 8.190 nan 0.000 0.445 594 R N -0.521 119.765 120.500 -0.356 0.000 2.081 594 R HA -0.153 4.187 4.340 0.000 0.000 0.235 594 R C 2.234 178.357 176.300 -0.295 0.000 1.131 594 R CA 1.546 57.356 56.100 -0.484 0.000 0.960 594 R CB -0.640 29.480 30.300 -0.299 0.000 0.856 594 R HN 0.410 nan 8.270 nan 0.000 0.436 595 L N 1.146 122.221 121.223 -0.248 0.000 1.989 595 L HA -0.167 4.173 4.340 0.000 0.000 0.211 595 L C 1.883 178.723 176.870 -0.049 0.000 1.071 595 L CA 1.781 56.526 54.840 -0.159 0.000 0.749 595 L CB -0.423 41.503 42.059 -0.223 0.000 0.890 595 L HN 0.143 nan 8.230 nan 0.000 0.431 596 L N -1.321 119.876 121.223 -0.043 0.000 2.093 596 L HA -0.151 4.189 4.340 0.000 0.000 0.208 596 L C 2.296 179.234 176.870 0.114 0.000 1.085 596 L CA 1.482 56.366 54.840 0.073 0.000 0.755 596 L CB -0.998 41.109 42.059 0.079 0.000 0.904 596 L HN 0.290 nan 8.230 nan 0.000 0.435 597 T N -1.158 113.389 114.554 -0.013 0.000 2.777 597 T HA -0.127 4.223 4.350 0.000 0.000 0.266 597 T C 1.797 176.537 174.700 0.067 0.000 1.040 597 T CA 0.918 63.011 62.100 -0.013 0.000 1.141 597 T CB -0.077 68.668 68.868 -0.204 0.000 0.868 597 T HN 0.235 nan 8.240 nan 0.000 0.444 598 E N 0.628 120.870 120.200 0.071 0.000 2.110 598 E HA -0.056 4.294 4.350 0.000 0.000 0.193 598 E C 1.841 178.504 176.600 0.104 0.000 0.988 598 E CA 0.669 57.146 56.400 0.127 0.000 0.804 598 E CB -0.381 29.389 29.700 0.117 0.000 0.745 598 E HN 0.523 nan 8.360 nan 0.000 0.458 599 F N 1.431 121.364 119.950 -0.029 0.000 2.075 599 F HA -0.213 4.314 4.527 0.000 0.000 0.297 599 F C 2.243 178.028 175.800 -0.025 0.000 1.113 599 F CA 1.149 59.118 58.000 -0.051 0.000 1.218 599 F CB -0.536 38.416 39.000 -0.079 0.000 0.984 599 F HN -0.215 nan 8.300 nan 0.000 0.472 600 V N 0.295 120.090 119.914 -0.198 0.000 2.392 600 V HA -0.288 3.832 4.120 0.000 0.000 0.249 600 V C 2.411 178.402 176.094 -0.171 0.000 1.059 600 V CA 1.685 63.836 62.300 -0.248 0.000 1.051 600 V CB -0.734 31.070 31.823 -0.033 0.000 0.658 600 V HN 0.320 nan 8.190 nan 0.000 0.455 601 L N 0.138 121.318 121.223 -0.072 0.000 2.072 601 L HA -0.041 4.299 4.340 0.000 0.000 0.205 601 L C 2.084 178.921 176.870 -0.055 0.000 1.079 601 L CA 1.733 56.554 54.840 -0.032 0.000 0.752 601 L CB -1.023 41.059 42.059 0.039 0.000 0.906 601 L HN 0.337 nan 8.230 nan 0.000 0.436 602 N N -0.904 117.753 118.700 -0.071 0.000 2.416 602 N HA -0.046 4.694 4.740 0.000 0.000 0.177 602 N C 0.454 175.903 175.510 -0.101 0.000 1.036 602 N CA 0.436 53.449 53.050 -0.062 0.000 0.901 602 N CB -0.017 38.452 38.487 -0.030 0.000 0.976 602 N HN 0.487 nan 8.380 nan 0.000 0.444 603 D N 0.000 120.279 120.400 -0.202 0.000 6.856 603 D HA 0.000 4.640 4.640 0.000 0.000 0.175 603 D CA 0.000 53.878 54.000 -0.204 0.000 0.868 603 D CB 0.000 40.564 40.800 -0.394 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683