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 3kr5_1_D 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 XXXXXXMEYI 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 0.000 177.620 177.584 0.060 0.000 1.274 85 A CA 0.000 52.068 52.037 0.051 0.000 0.836 85 A CB 0.000 19.026 19.000 0.044 0.000 0.831 86 S N 1.309 117.047 115.700 0.063 0.000 2.584 86 S HA 0.583 5.053 4.470 -0.001 0.000 0.273 86 S C 0.758 175.393 174.600 0.058 0.000 1.311 86 S CA 0.409 58.647 58.200 0.064 0.000 1.034 86 S CB 1.065 64.309 63.200 0.073 0.000 0.939 86 S HN 1.312 nan 8.310 nan 0.000 0.513 87 E N 1.394 121.627 120.200 0.054 0.000 2.292 87 E HA 0.326 4.676 4.350 -0.001 0.000 0.265 87 E C 0.127 176.766 176.600 0.066 0.000 1.093 87 E CA -0.474 55.957 56.400 0.051 0.000 0.922 87 E CB -0.127 29.598 29.700 0.041 0.000 1.001 87 E HN 0.675 nan 8.360 nan 0.000 0.444 88 V N 2.822 122.778 119.914 0.070 0.000 2.637 88 V HA 0.518 4.638 4.120 -0.001 0.000 0.296 88 V C -2.085 174.074 176.094 0.109 0.000 1.046 88 V CA -1.344 61.019 62.300 0.106 0.000 1.066 88 V CB 1.165 33.039 31.823 0.084 0.000 0.968 88 V HN 0.738 nan 8.190 nan 0.000 0.483 89 P HA 0.460 nan 4.420 nan 0.000 0.279 89 P C -1.369 175.975 177.300 0.074 0.000 1.252 89 P CA -0.387 62.754 63.100 0.068 0.000 0.811 89 P CB 0.934 32.634 31.700 0.001 0.000 1.035 90 Q N -0.052 119.756 119.800 0.013 0.000 2.421 90 Q HA 0.399 4.739 4.340 -0.001 0.000 0.280 90 Q C 0.424 176.401 176.000 -0.037 0.000 1.085 90 Q CA -1.042 54.760 55.803 -0.001 0.000 0.807 90 Q CB 1.917 30.654 28.738 -0.002 0.000 1.405 90 Q HN 0.016 nan 8.270 nan 0.000 0.419 91 V N -0.301 119.585 119.914 -0.047 0.000 2.500 91 V HA 0.024 4.144 4.120 -0.001 0.000 0.243 91 V C 0.813 176.885 176.094 -0.038 0.000 1.039 91 V CA 0.666 62.934 62.300 -0.052 0.000 1.053 91 V CB 0.167 31.952 31.823 -0.062 0.000 0.695 91 V HN 0.644 nan 8.190 nan 0.000 0.463 92 V N -1.827 118.065 119.914 -0.036 0.000 3.019 92 V HA 0.605 4.724 4.120 -0.001 0.000 0.317 92 V C 1.294 177.373 176.094 -0.026 0.000 1.094 92 V CA 0.144 62.427 62.300 -0.029 0.000 1.000 92 V CB 1.378 33.183 31.823 -0.030 0.000 1.060 92 V HN 0.238 nan 8.190 nan 0.000 0.443 93 S N 1.123 116.812 115.700 -0.019 0.000 2.453 93 S HA -0.004 4.466 4.470 -0.001 0.000 0.231 93 S C 1.427 176.016 174.600 -0.017 0.000 1.005 93 S CA 1.119 59.310 58.200 -0.014 0.000 0.949 93 S CB -0.734 62.461 63.200 -0.008 0.000 0.774 93 S HN 0.713 nan 8.310 nan 0.000 0.510 94 L N 1.066 122.276 121.223 -0.023 0.000 2.465 94 L HA 0.116 4.456 4.340 -0.001 0.000 0.224 94 L C 0.149 176.985 176.870 -0.056 0.000 1.145 94 L CA 0.177 55.001 54.840 -0.028 0.000 0.834 94 L CB -0.712 41.334 42.059 -0.023 0.000 0.944 94 L HN 0.214 nan 8.230 nan 0.000 0.451 95 D N 2.018 122.379 120.400 -0.065 0.000 2.458 95 D HA 0.106 4.746 4.640 -0.001 0.000 0.243 95 D C -1.911 174.314 176.300 -0.126 0.000 1.146 95 D CA -1.089 52.848 54.000 -0.105 0.000 0.877 95 D CB 0.733 41.495 40.800 -0.063 0.000 1.176 95 D HN 0.023 nan 8.370 nan 0.000 0.461 96 P HA 0.050 nan 4.420 nan 0.000 0.272 96 P C 0.332 177.567 177.300 -0.108 0.000 1.230 96 P CA -0.108 62.854 63.100 -0.230 0.000 0.788 96 P CB 0.660 31.973 31.700 -0.647 0.000 0.949 97 T N -3.580 110.960 114.554 -0.023 0.000 3.058 97 T HA 0.295 4.645 4.350 -0.001 0.000 0.278 97 T C 0.420 175.141 174.700 0.034 0.000 0.974 97 T CA -0.139 61.968 62.100 0.011 0.000 0.893 97 T CB -0.369 68.513 68.868 0.023 0.000 1.138 97 T HN 0.643 nan 8.240 nan 0.000 0.529 98 S N 0.387 116.126 115.700 0.065 0.000 2.587 98 S HA 0.664 5.134 4.470 -0.001 0.000 0.269 98 S C -1.327 173.379 174.600 0.177 0.000 1.154 98 S CA -1.169 57.086 58.200 0.092 0.000 0.824 98 S CB 0.678 63.926 63.200 0.080 0.000 1.118 98 S HN 0.266 nan 8.310 nan 0.000 0.462 99 I N 2.789 123.438 120.570 0.132 0.000 2.416 99 I HA 0.334 4.503 4.170 -0.001 0.000 0.288 99 I C -1.941 174.219 176.117 0.071 0.000 1.051 99 I CA -1.868 59.511 61.300 0.131 0.000 1.375 99 I CB 0.817 38.840 38.000 0.039 0.000 1.407 99 I HN 0.502 nan 8.210 nan 0.000 0.516 100 P HA 0.248 nan 4.420 nan 0.000 0.276 100 P C -0.819 176.383 177.300 -0.162 0.000 1.243 100 P CA 0.044 63.094 63.100 -0.083 0.000 0.768 100 P CB 1.000 32.576 31.700 -0.207 0.000 0.856 101 I N 2.635 123.125 120.570 -0.134 0.000 2.498 101 I HA 0.291 4.461 4.170 -0.001 0.000 0.290 101 I C 0.531 176.502 176.117 -0.242 0.000 1.032 101 I CA -0.714 60.431 61.300 -0.259 0.000 1.073 101 I CB 2.116 39.893 38.000 -0.371 0.000 1.251 101 I HN 0.310 nan 8.210 nan 0.000 0.426 102 E N 4.531 124.606 120.200 -0.209 0.000 2.197 102 E HA 0.290 4.640 4.350 -0.001 0.000 0.281 102 E C -0.657 175.908 176.600 -0.057 0.000 0.995 102 E CA -0.143 56.215 56.400 -0.070 0.000 0.808 102 E CB 1.857 31.573 29.700 0.027 0.000 1.093 102 E HN 0.446 nan 8.360 nan 0.000 0.394 103 Y N 0.802 121.128 120.300 0.043 0.000 2.447 103 Y HA 0.086 4.636 4.550 -0.000 0.000 0.286 103 Y C 0.674 176.273 175.900 -0.501 0.000 1.153 103 Y CA -0.397 57.583 58.100 -0.200 0.000 1.241 103 Y CB 0.519 38.849 38.460 -0.218 0.000 1.284 103 Y HN 0.358 nan 8.280 nan 0.000 0.520 104 N N 1.941 120.554 118.700 -0.144 0.000 2.399 104 N HA 0.068 4.808 4.740 -0.001 0.000 0.259 104 N C -0.092 175.373 175.510 -0.075 0.000 1.160 104 N CA 0.237 53.160 53.050 -0.211 0.000 0.946 104 N CB 0.641 39.046 38.487 -0.137 0.000 1.156 104 N HN 0.255 nan 8.380 nan 0.000 0.489 105 T N -1.058 113.522 114.554 0.042 0.000 2.944 105 T HA 0.408 4.757 4.350 -0.001 0.000 0.284 105 T C -1.649 172.986 174.700 -0.109 0.000 1.010 105 T CA -1.834 60.267 62.100 0.001 0.000 1.025 105 T CB 2.091 71.024 68.868 0.109 0.000 1.079 105 T HN 0.093 nan 8.240 nan 0.000 0.516 106 P HA -0.017 nan 4.420 nan 0.000 0.225 106 P C 1.495 178.542 177.300 -0.422 0.000 1.148 106 P CA 0.431 63.276 63.100 -0.425 0.000 0.779 106 P CB -0.137 31.071 31.700 -0.820 0.000 0.780 107 I N -0.637 119.625 120.570 -0.512 0.000 2.614 107 I HA -0.155 4.014 4.170 -0.001 0.000 0.258 107 I C 1.945 177.639 176.117 -0.705 0.000 1.189 107 I CA 1.202 62.071 61.300 -0.720 0.000 1.462 107 I CB -2.011 35.279 38.000 -1.184 0.000 1.092 107 I HN 0.096 nan 8.210 nan 0.000 0.442 108 H N 0.597 119.484 119.070 -0.304 0.000 2.495 108 H HA -0.011 4.545 4.556 -0.001 0.000 0.287 108 H C 1.077 176.278 175.328 -0.212 0.000 1.033 108 H CA 0.945 56.855 56.048 -0.230 0.000 1.307 108 H CB -0.084 29.581 29.762 -0.162 0.000 1.401 108 H HN 0.289 nan 8.280 nan 0.000 0.555 109 D N 0.496 120.819 120.400 -0.128 0.000 2.319 109 D HA 0.048 4.687 4.640 -0.001 0.000 0.230 109 D C 0.078 176.279 176.300 -0.165 0.000 1.094 109 D CA 0.253 54.179 54.000 -0.122 0.000 0.856 109 D CB 0.381 41.123 40.800 -0.096 0.000 0.915 109 D HN 0.404 nan 8.370 nan 0.000 0.517 110 I N 1.331 121.767 120.570 -0.223 0.000 2.301 110 I HA 0.089 4.258 4.170 -0.001 0.000 0.292 110 I C 0.460 176.470 176.117 -0.177 0.000 1.046 110 I CA -0.367 60.813 61.300 -0.200 0.000 1.282 110 I CB 0.684 38.550 38.000 -0.222 0.000 1.409 110 I HN -0.493 nan 8.210 nan 0.000 0.484 111 K N 5.534 125.819 120.400 -0.192 0.000 2.284 111 K HA 0.396 4.716 4.320 -0.001 0.000 0.287 111 K C -0.768 175.809 176.600 -0.038 0.000 1.081 111 K CA -0.317 55.886 56.287 -0.139 0.000 0.910 111 K CB 1.216 33.587 32.500 -0.215 0.000 1.088 111 K HN 0.349 nan 8.250 nan 0.000 0.478 112 V N 4.263 124.173 119.914 -0.007 0.000 2.439 112 V HA 0.231 4.351 4.120 -0.001 0.000 0.282 112 V C -0.127 175.946 176.094 -0.034 0.000 1.039 112 V CA -0.716 61.601 62.300 0.028 0.000 0.913 112 V CB 1.446 33.321 31.823 0.086 0.000 0.983 112 V HN 0.647 nan 8.190 nan 0.000 0.460 113 Q N 2.950 122.674 119.800 -0.128 0.000 2.356 113 Q HA 0.593 4.933 4.340 -0.001 0.000 0.270 113 Q C -1.263 174.359 176.000 -0.630 0.000 1.058 113 Q CA -0.561 55.016 55.803 -0.377 0.000 0.802 113 Q CB 2.744 31.214 28.738 -0.447 0.000 1.303 113 Q HN 0.544 nan 8.270 nan 0.000 0.444 114 V N 3.412 122.964 119.914 -0.603 0.000 2.417 114 V HA 0.505 4.625 4.120 -0.001 0.000 0.291 114 V C -0.855 174.864 176.094 -0.626 0.000 1.024 114 V CA -0.629 61.342 62.300 -0.548 0.000 0.861 114 V CB 0.749 32.417 31.823 -0.258 0.000 0.985 114 V HN 0.633 nan 8.190 nan 0.000 0.436 115 Y N 1.138 121.224 120.300 -0.357 0.000 2.598 115 Y HA 0.459 5.009 4.550 -0.001 0.000 0.340 115 Y C 0.280 176.033 175.900 -0.244 0.000 1.038 115 Y CA -1.100 56.770 58.100 -0.383 0.000 1.100 115 Y CB 1.704 39.661 38.460 -0.837 0.000 1.281 115 Y HN 0.505 nan 8.280 nan 0.000 0.488 116 D N 1.556 122.006 120.400 0.083 0.000 2.256 116 D HA 0.095 4.734 4.640 -0.001 0.000 0.250 116 D C 0.497 176.910 176.300 0.188 0.000 1.093 116 D CA 0.129 54.177 54.000 0.080 0.000 0.882 116 D CB 1.570 42.406 40.800 0.060 0.000 1.185 116 D HN 0.698 nan 8.370 nan 0.000 0.437 117 I N 3.809 124.484 120.570 0.174 0.000 2.546 117 I HA -0.182 3.988 4.170 -0.001 0.000 0.255 117 I C 2.094 178.300 176.117 0.149 0.000 1.163 117 I CA 0.733 62.168 61.300 0.225 0.000 1.457 117 I CB 0.195 38.291 38.000 0.160 0.000 1.092 117 I HN 0.356 nan 8.210 nan 0.000 0.434 118 K N 0.408 120.869 120.400 0.102 0.000 2.103 118 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 118 K C 1.942 178.586 176.600 0.073 0.000 1.048 118 K CA 1.427 57.757 56.287 0.071 0.000 0.930 118 K CB -0.540 31.990 32.500 0.051 0.000 0.716 118 K HN 0.504 nan 8.250 nan 0.000 0.444 119 G N 0.796 109.652 108.800 0.094 0.000 2.535 119 G HA2 0.077 4.036 3.960 -0.001 0.000 0.218 119 G HA3 0.077 4.036 3.960 -0.001 0.000 0.218 119 G C 0.563 175.511 174.900 0.079 0.000 1.122 119 G CA 0.532 45.682 45.100 0.083 0.000 0.769 119 G HN 0.539 nan 8.290 nan 0.000 0.549 120 G N -2.071 106.783 108.800 0.089 0.000 2.730 120 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.686 120 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.686 120 G C -0.318 174.576 174.900 -0.009 0.000 1.343 120 G CA -0.522 44.597 45.100 0.032 0.000 0.826 120 G HN 0.863 nan 8.290 nan 0.000 0.582 121 C N 0.621 119.812 119.300 -0.180 0.000 2.411 121 C HA 0.702 5.161 4.460 -0.001 0.000 0.330 121 C C 0.333 175.204 174.990 -0.198 0.000 1.224 121 C CA -1.332 57.371 59.018 -0.525 0.000 1.770 121 C CB 1.132 28.383 27.740 -0.814 0.000 2.297 121 C HN 0.759 nan 8.230 nan 0.000 0.507 122 N N 1.326 119.987 118.700 -0.065 0.000 2.458 122 N HA 0.473 5.212 4.740 -0.001 0.000 0.270 122 N C -0.370 175.139 175.510 -0.001 0.000 1.102 122 N CA -0.155 52.900 53.050 0.008 0.000 0.967 122 N CB 1.078 39.592 38.487 0.046 0.000 1.078 122 N HN 0.667 nan 8.380 nan 0.000 0.471 123 V N 0.430 120.346 119.914 0.003 0.000 2.383 123 V HA 0.460 4.580 4.120 -0.001 0.000 0.264 123 V C 0.315 176.426 176.094 0.028 0.000 1.001 123 V CA -0.556 61.755 62.300 0.018 0.000 0.828 123 V CB 0.634 32.477 31.823 0.033 0.000 1.069 123 V HN 0.827 nan 8.190 nan 0.000 0.451 124 E N 0.633 120.851 120.200 0.029 0.000 2.702 124 E HA 0.298 4.648 4.350 -0.001 0.000 0.225 124 E C -0.244 176.371 176.600 0.026 0.000 0.942 124 E CA -0.029 56.389 56.400 0.029 0.000 1.210 124 E CB 1.330 31.045 29.700 0.026 0.000 1.143 124 E HN 0.528 nan 8.360 nan 0.000 0.544 125 E N -0.373 119.839 120.200 0.020 0.000 2.343 125 E HA 0.494 4.844 4.350 -0.001 0.000 0.278 125 E C 0.264 176.871 176.600 0.011 0.000 0.910 125 E CA 0.065 56.472 56.400 0.012 0.000 0.757 125 E CB 1.282 30.975 29.700 -0.012 0.000 1.218 125 E HN 0.516 nan 8.360 nan 0.000 0.435 126 G N 1.919 110.728 108.800 0.015 0.000 2.627 126 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.312 126 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.312 126 G C -0.103 174.774 174.900 -0.038 0.000 1.299 126 G CA 0.542 45.648 45.100 0.011 0.000 0.989 126 G HN 1.290 nan 8.290 nan 0.000 0.547 127 L N 0.757 121.944 121.223 -0.061 0.000 2.295 127 L HA 0.740 5.080 4.340 -0.001 0.000 0.285 127 L C 0.281 177.096 176.870 -0.091 0.000 1.035 127 L CA 0.033 54.800 54.840 -0.121 0.000 0.806 127 L CB 1.899 43.848 42.059 -0.184 0.000 1.214 127 L HN 0.701 nan 8.230 nan 0.000 0.426 128 T N 6.213 120.715 114.554 -0.086 0.000 2.807 128 T HA 0.657 5.007 4.350 -0.001 0.000 0.279 128 T C -0.586 174.051 174.700 -0.106 0.000 0.993 128 T CA -0.346 61.685 62.100 -0.114 0.000 0.970 128 T CB 1.178 69.980 68.868 -0.109 0.000 0.950 128 T HN 0.325 nan 8.240 nan 0.000 0.441 129 I N 2.737 123.189 120.570 -0.196 0.000 2.545 129 I HA 0.469 4.639 4.170 -0.001 0.000 0.292 129 I C -0.990 174.975 176.117 -0.253 0.000 1.040 129 I CA -1.268 59.965 61.300 -0.111 0.000 1.068 129 I CB 1.705 39.632 38.000 -0.122 0.000 1.251 129 I HN 0.622 nan 8.210 nan 0.000 0.424 130 F N 5.294 125.263 119.950 0.031 0.000 2.375 130 F HA 0.427 4.954 4.527 -0.001 0.000 0.361 130 F C 0.335 176.145 175.800 0.016 0.000 1.117 130 F CA -0.545 57.469 58.000 0.024 0.000 1.037 130 F CB 1.184 40.224 39.000 0.066 0.000 1.192 130 F HN 0.130 nan 8.300 nan 0.000 0.452 131 L N 5.738 126.967 121.223 0.010 0.000 2.456 131 L HA 0.350 4.689 4.340 -0.001 0.000 0.277 131 L C 0.004 176.928 176.870 0.090 0.000 1.124 131 L CA -0.458 54.365 54.840 -0.028 0.000 0.880 131 L CB 0.030 41.908 42.059 -0.300 0.000 1.192 131 L HN 0.409 nan 8.230 nan 0.000 0.463 132 V N 2.295 122.300 119.914 0.152 0.000 2.864 132 V HA 0.753 4.873 4.120 -0.001 0.000 0.314 132 V C -0.648 175.501 176.094 0.091 0.000 1.073 132 V CA -0.532 61.835 62.300 0.111 0.000 0.956 132 V CB 2.168 34.029 31.823 0.063 0.000 1.023 132 V HN 0.894 nan 8.190 nan 0.000 0.435 133 N N 2.153 120.889 118.700 0.059 0.000 3.167 133 N HA 0.539 5.278 4.740 -0.001 0.000 0.323 133 N C -1.402 174.123 175.510 0.025 0.000 1.478 133 N CA -0.730 52.351 53.050 0.052 0.000 0.753 133 N CB 1.527 40.050 38.487 0.059 0.000 1.721 133 N HN 0.750 nan 8.380 nan 0.000 0.618 134 N N -0.648 118.067 118.700 0.025 0.000 2.701 134 N HA 0.396 5.135 4.740 -0.001 0.000 0.258 134 N C -3.112 172.409 175.510 0.018 0.000 1.262 134 N CA -0.954 52.102 53.050 0.011 0.000 0.780 134 N CB 1.258 39.744 38.487 -0.003 0.000 1.380 134 N HN 0.376 nan 8.380 nan 0.000 0.548 135 P HA 0.194 nan 4.420 nan 0.000 0.266 135 P C 0.896 178.205 177.300 0.016 0.000 1.195 135 P CA 1.083 64.197 63.100 0.023 0.000 0.768 135 P CB 0.706 32.420 31.700 0.023 0.000 0.838 136 G N 0.775 109.586 108.800 0.018 0.000 4.365 136 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.214 136 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.214 136 G C 0.416 175.323 174.900 0.013 0.000 1.450 136 G CA 0.221 45.329 45.100 0.014 0.000 0.937 136 G HN 0.828 nan 8.290 nan 0.000 0.625 137 K N 1.643 122.049 120.400 0.010 0.000 2.292 137 K HA 0.773 5.092 4.320 -0.001 0.000 0.290 137 K C 0.306 176.916 176.600 0.016 0.000 1.083 137 K CA 1.483 57.776 56.287 0.009 0.000 0.918 137 K CB -0.507 31.994 32.500 0.001 0.000 1.089 137 K HN 1.949 nan 8.250 nan 0.000 0.473 138 E N 2.386 122.598 120.200 0.019 0.000 2.415 138 E HA 0.215 4.564 4.350 -0.001 0.000 0.262 138 E C 0.427 177.044 176.600 0.028 0.000 1.038 138 E CA 0.002 56.418 56.400 0.027 0.000 0.921 138 E CB -0.247 29.469 29.700 0.026 0.000 0.950 138 E HN 0.800 nan 8.360 nan 0.000 0.438 139 N N -0.382 118.341 118.700 0.039 0.000 2.716 139 N HA -0.121 4.619 4.740 -0.001 0.000 0.250 139 N C 0.441 175.970 175.510 0.032 0.000 1.033 139 N CA 1.166 54.243 53.050 0.046 0.000 0.727 139 N CB -1.723 36.791 38.487 0.045 0.000 0.950 139 N HN 1.049 nan 8.380 nan 0.000 0.541 140 G N 0.257 109.070 108.800 0.023 0.000 2.569 140 G HA2 0.394 4.354 3.960 -0.001 0.000 0.249 140 G HA3 0.394 4.354 3.960 -0.001 0.000 0.249 140 G C -2.060 172.831 174.900 -0.014 0.000 1.216 140 G CA -0.709 44.392 45.100 0.001 0.000 0.845 140 G HN 0.065 nan 8.290 nan 0.000 0.568 141 P HA 0.119 nan 4.420 nan 0.000 0.272 141 P C 0.049 177.285 177.300 -0.108 0.000 1.230 141 P CA -0.302 62.755 63.100 -0.072 0.000 0.788 141 P CB 0.984 32.632 31.700 -0.087 0.000 0.949 142 V N 2.671 122.479 119.914 -0.176 0.000 2.686 142 V HA 0.205 4.325 4.120 -0.001 0.000 0.295 142 V C 0.771 176.737 176.094 -0.213 0.000 1.055 142 V CA 0.480 62.624 62.300 -0.260 0.000 1.050 142 V CB 0.019 31.551 31.823 -0.484 0.000 0.984 142 V HN 0.559 nan 8.190 nan 0.000 0.482 143 K N 4.427 124.712 120.400 -0.193 0.000 2.619 143 K HA 0.419 4.739 4.320 -0.001 0.000 0.251 143 K C -1.614 174.876 176.600 -0.183 0.000 0.987 143 K CA -0.661 55.520 56.287 -0.177 0.000 0.844 143 K CB 1.330 33.755 32.500 -0.124 0.000 1.237 143 K HN 0.449 nan 8.250 nan 0.000 0.447 144 I N 3.023 123.440 120.570 -0.255 0.000 2.342 144 I HA 0.121 4.290 4.170 -0.001 0.000 0.291 144 I C 1.096 177.092 176.117 -0.202 0.000 1.010 144 I CA 0.146 61.255 61.300 -0.317 0.000 1.308 144 I CB 1.352 38.981 38.000 -0.619 0.000 1.400 144 I HN 0.646 nan 8.210 nan 0.000 0.488 145 S N 3.253 118.886 115.700 -0.112 0.000 2.398 145 S HA 0.026 4.495 4.470 -0.001 0.000 0.220 145 S C 0.890 175.470 174.600 -0.033 0.000 1.046 145 S CA -0.003 58.164 58.200 -0.055 0.000 0.953 145 S CB 0.089 63.283 63.200 -0.010 0.000 0.856 145 S HN 0.721 nan 8.310 nan 0.000 0.506 146 S N 2.357 118.067 115.700 0.017 0.000 2.642 146 S HA -0.016 4.454 4.470 -0.001 0.000 0.308 146 S C 0.080 174.685 174.600 0.008 0.000 1.255 146 S CA 0.416 58.649 58.200 0.055 0.000 1.057 146 S CB 0.131 63.440 63.200 0.181 0.000 0.785 146 S HN 0.274 nan 8.310 nan 0.000 0.500 147 K N 2.275 122.679 120.400 0.007 0.000 2.298 147 K HA 0.335 4.654 4.320 -0.001 0.000 0.280 147 K C -0.220 176.381 176.600 0.001 0.000 1.032 147 K CA -0.507 55.778 56.287 -0.004 0.000 0.958 147 K CB 0.494 32.992 32.500 -0.003 0.000 0.978 147 K HN 0.487 nan 8.250 nan 0.000 0.472 148 V N -0.020 119.897 119.914 0.005 0.000 2.581 148 V HA 0.359 4.479 4.120 -0.001 0.000 0.303 148 V C 0.404 176.501 176.094 0.005 0.000 1.041 148 V CA -0.395 61.910 62.300 0.008 0.000 0.907 148 V CB 1.138 32.998 31.823 0.062 0.000 0.994 148 V HN 0.822 nan 8.190 nan 0.000 0.442 149 N N 1.370 120.067 118.700 -0.004 0.000 2.466 149 N HA 0.177 4.917 4.740 -0.001 0.000 0.211 149 N C -0.141 175.377 175.510 0.013 0.000 1.256 149 N CA 0.679 53.731 53.050 0.003 0.000 0.840 149 N CB -0.367 38.119 38.487 -0.001 0.000 1.079 149 N HN 0.990 nan 8.380 nan 0.000 0.466 150 D N -2.411 118.003 120.400 0.023 0.000 2.787 150 D HA 0.562 5.202 4.640 -0.001 0.000 0.246 150 D C 1.208 177.530 176.300 0.036 0.000 1.150 150 D CA -0.068 53.952 54.000 0.033 0.000 0.864 150 D CB 1.744 42.571 40.800 0.044 0.000 1.481 150 D HN 0.141 nan 8.370 nan 0.000 0.509 151 K N 1.889 122.309 120.400 0.034 0.000 2.007 151 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 151 K C 1.713 178.341 176.600 0.045 0.000 1.047 151 K CA 1.330 57.635 56.287 0.031 0.000 0.937 151 K CB -0.909 31.606 32.500 0.024 0.000 0.718 151 K HN 0.540 nan 8.250 nan 0.000 0.438 152 Q N 0.454 120.288 119.800 0.057 0.000 2.062 152 Q HA -0.129 4.211 4.340 -0.001 0.000 0.209 152 Q C 2.258 178.319 176.000 0.102 0.000 0.996 152 Q CA 1.879 57.727 55.803 0.074 0.000 0.859 152 Q CB -0.974 27.812 28.738 0.080 0.000 0.920 152 Q HN 0.400 nan 8.270 nan 0.000 0.415 153 V N 0.634 120.609 119.914 0.101 0.000 2.548 153 V HA -0.140 3.980 4.120 -0.001 0.000 0.249 153 V C 2.317 178.507 176.094 0.159 0.000 1.055 153 V CA 1.492 63.885 62.300 0.155 0.000 1.065 153 V CB -0.448 31.450 31.823 0.125 0.000 0.681 153 V HN 0.256 nan 8.190 nan 0.000 0.462 154 S N -0.154 115.593 115.700 0.079 0.000 2.383 154 S HA -0.199 4.270 4.470 -0.001 0.000 0.227 154 S C 2.019 176.621 174.600 0.003 0.000 1.026 154 S CA 1.597 59.810 58.200 0.022 0.000 0.981 154 S CB -0.177 63.028 63.200 0.007 0.000 0.818 154 S HN 0.704 nan 8.310 nan 0.000 0.472 155 E N 1.450 121.672 120.200 0.037 0.000 2.051 155 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 155 E C 1.694 178.306 176.600 0.020 0.000 0.991 155 E CA 1.274 57.688 56.400 0.023 0.000 0.799 155 E CB -0.590 29.137 29.700 0.046 0.000 0.748 155 E HN 0.450 nan 8.360 nan 0.000 0.449 156 F N 0.692 120.602 119.950 -0.068 0.000 2.161 156 F HA -0.040 4.487 4.527 -0.001 0.000 0.300 156 F C 1.542 177.269 175.800 -0.121 0.000 1.089 156 F CA 1.314 59.254 58.000 -0.101 0.000 1.282 156 F CB -0.066 38.883 39.000 -0.085 0.000 1.010 156 F HN 0.071 nan 8.300 nan 0.000 0.485 157 L N 1.070 122.120 121.223 -0.289 0.000 2.591 157 L HA 0.029 4.369 4.340 -0.001 0.000 0.228 157 L C 1.121 177.796 176.870 -0.326 0.000 1.133 157 L CA -0.204 54.389 54.840 -0.412 0.000 0.880 157 L CB -0.986 40.894 42.059 -0.298 0.000 1.033 157 L HN 0.069 nan 8.230 nan 0.000 0.450 158 K N -0.788 119.461 120.400 -0.251 0.000 2.285 158 K HA -0.052 4.267 4.320 -0.001 0.000 0.255 158 K C 0.017 176.483 176.600 -0.222 0.000 1.000 158 K CA -0.165 56.007 56.287 -0.192 0.000 0.887 158 K CB 0.686 33.101 32.500 -0.141 0.000 0.997 158 K HN -0.188 nan 8.250 nan 0.000 0.510 159 D N 0.521 120.815 120.400 -0.176 0.000 2.183 159 D HA -0.109 4.530 4.640 -0.001 0.000 0.203 159 D C 1.892 178.080 176.300 -0.187 0.000 0.969 159 D CA 1.020 54.913 54.000 -0.177 0.000 0.842 159 D CB -0.016 40.702 40.800 -0.136 0.000 0.957 159 D HN 0.579 nan 8.370 nan 0.000 0.484 160 E N 0.333 120.432 120.200 -0.168 0.000 2.051 160 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 160 E C 1.877 178.344 176.600 -0.223 0.000 0.991 160 E CA 1.168 57.468 56.400 -0.167 0.000 0.799 160 E CB -0.682 28.942 29.700 -0.127 0.000 0.748 160 E HN 0.358 nan 8.360 nan 0.000 0.449 161 N N -0.219 118.325 118.700 -0.259 0.000 2.244 161 N HA -0.087 4.652 4.740 -0.001 0.000 0.183 161 N C 1.616 176.854 175.510 -0.453 0.000 1.016 161 N CA 1.236 54.077 53.050 -0.349 0.000 0.866 161 N CB -0.165 38.106 38.487 -0.360 0.000 0.980 161 N HN 0.135 nan 8.380 nan 0.000 0.430 162 M N 0.694 120.065 119.600 -0.382 0.000 2.349 162 M HA -0.040 4.440 4.480 -0.001 0.000 0.266 162 M C 1.552 177.673 176.300 -0.299 0.000 1.076 162 M CA 0.822 55.929 55.300 -0.322 0.000 1.126 162 M CB -0.896 31.517 32.600 -0.310 0.000 1.392 162 M HN 0.431 nan 8.290 nan 0.000 0.440 163 E N 0.169 120.200 120.200 -0.281 0.000 2.409 163 E HA -0.153 4.197 4.350 -0.001 0.000 0.198 163 E C 1.372 177.815 176.600 -0.262 0.000 1.024 163 E CA 0.767 57.031 56.400 -0.226 0.000 0.861 163 E CB -0.281 29.314 29.700 -0.176 0.000 0.788 163 E HN 0.417 nan 8.360 nan 0.000 0.521 164 K N 0.166 120.300 120.400 -0.443 0.000 2.439 164 K HA 0.049 4.369 4.320 -0.001 0.000 0.197 164 K C -0.008 176.302 176.600 -0.482 0.000 1.041 164 K CA 0.480 56.455 56.287 -0.520 0.000 0.970 164 K CB 0.040 32.118 32.500 -0.704 0.000 0.773 164 K HN 0.154 nan 8.250 nan 0.000 0.479 165 F N 0.983 120.890 119.950 -0.072 0.000 2.497 165 F HA 0.188 4.715 4.527 -0.001 0.000 0.331 165 F C 0.479 176.229 175.800 -0.084 0.000 1.060 165 F CA -1.457 56.526 58.000 -0.028 0.000 0.989 165 F CB 1.127 40.097 39.000 -0.050 0.000 1.245 165 F HN -0.022 nan 8.300 nan 0.000 0.486 166 N N -1.634 117.212 118.700 0.243 0.000 2.381 166 N HA 0.450 5.190 4.740 -0.001 0.000 0.294 166 N C -0.383 175.227 175.510 0.166 0.000 1.216 166 N CA -0.902 52.221 53.050 0.121 0.000 0.803 166 N CB 1.849 40.401 38.487 0.108 0.000 1.372 166 N HN 0.432 nan 8.380 nan 0.000 0.500 167 V N -3.228 116.749 119.914 0.106 0.000 3.577 167 V HA 0.167 4.287 4.120 -0.001 0.000 0.294 167 V C 0.641 176.825 176.094 0.150 0.000 1.317 167 V CA -0.376 62.013 62.300 0.149 0.000 1.169 167 V CB -1.097 30.772 31.823 0.076 0.000 1.011 167 V HN 0.590 nan 8.190 nan 0.000 0.426 168 K N 1.642 122.123 120.400 0.135 0.000 2.504 168 K HA 0.025 4.345 4.320 -0.001 0.000 0.278 168 K C 0.048 176.705 176.600 0.096 0.000 1.025 168 K CA -0.029 56.318 56.287 0.100 0.000 1.093 168 K CB -0.398 32.156 32.500 0.090 0.000 0.873 168 K HN 0.734 nan 8.250 nan 0.000 0.483 169 L N 5.264 126.534 121.223 0.077 0.000 2.678 169 L HA 0.154 4.494 4.340 -0.001 0.000 0.285 169 L C 1.609 178.512 176.870 0.055 0.000 1.233 169 L CA 2.375 57.257 54.840 0.070 0.000 0.920 169 L CB -0.343 41.753 42.059 0.063 0.000 1.176 169 L HN 1.063 nan 8.230 nan 0.000 0.495 170 G N 2.234 111.059 108.800 0.041 0.000 2.267 170 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.257 170 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.257 170 G C 0.602 175.486 174.900 -0.027 0.000 0.998 170 G CA 0.427 45.530 45.100 0.006 0.000 0.620 170 G HN 0.870 nan 8.290 nan 0.000 0.529 171 T N 1.932 116.490 114.554 0.005 0.000 2.853 171 T HA 0.496 4.846 4.350 -0.001 0.000 0.298 171 T C 0.570 175.131 174.700 -0.232 0.000 0.978 171 T CA 0.882 62.968 62.100 -0.024 0.000 1.152 171 T CB 1.175 70.102 68.868 0.099 0.000 0.914 171 T HN 1.320 nan 8.240 nan 0.000 0.539 172 S N 3.342 118.846 115.700 -0.327 0.000 2.568 172 S HA 0.800 5.270 4.470 -0.001 0.000 0.293 172 S C -1.150 173.145 174.600 -0.508 0.000 1.089 172 S CA -1.110 56.691 58.200 -0.665 0.000 0.945 172 S CB 2.047 64.987 63.200 -0.433 0.000 1.077 172 S HN 0.392 nan 8.310 nan 0.000 0.485 173 K N 1.471 121.467 120.400 -0.673 0.000 2.443 173 K HA 0.539 4.859 4.320 -0.001 0.000 0.251 173 K C -1.231 175.348 176.600 -0.034 0.000 0.972 173 K CA -0.568 55.524 56.287 -0.325 0.000 0.833 173 K CB 1.723 33.861 32.500 -0.602 0.000 1.317 173 K HN 1.068 nan 8.250 nan 0.000 0.441 174 H N -0.440 118.604 119.070 -0.044 0.000 3.140 174 H HA 0.397 4.952 4.556 -0.000 0.000 0.336 174 H C -1.722 173.622 175.328 0.027 0.000 1.142 174 H CA -0.588 55.516 56.048 0.093 0.000 1.308 174 H CB 0.194 29.904 29.762 -0.087 0.000 1.970 174 H HN 0.281 nan 8.280 nan 0.000 0.521 175 F N 1.729 121.611 119.950 -0.113 0.000 2.522 175 F HA 0.417 4.943 4.527 -0.001 0.000 0.324 175 F C -0.392 175.210 175.800 -0.331 0.000 1.077 175 F CA -0.872 57.002 58.000 -0.210 0.000 0.944 175 F CB 1.271 40.138 39.000 -0.222 0.000 1.175 175 F HN 0.410 nan 8.300 nan 0.000 0.468 176 Y N 3.488 123.774 120.300 -0.024 0.000 2.304 176 Y HA 0.612 5.162 4.550 -0.000 0.000 0.328 176 Y C 0.426 176.217 175.900 -0.182 0.000 1.123 176 Y CA -0.454 57.576 58.100 -0.116 0.000 1.218 176 Y CB 1.152 39.527 38.460 -0.142 0.000 1.207 176 Y HN 0.525 nan 8.280 nan 0.000 0.495 177 M N 1.162 120.673 119.600 -0.148 0.000 2.682 177 M HA 0.552 5.031 4.480 -0.001 0.000 0.272 177 M C -2.240 173.894 176.300 -0.277 0.000 1.232 177 M CA -0.839 54.337 55.300 -0.207 0.000 0.849 177 M CB 1.954 34.437 32.600 -0.194 0.000 1.695 177 M HN 0.296 nan 8.290 nan 0.000 0.481 178 F N 2.811 122.773 119.950 0.020 0.000 2.404 178 F HA 0.442 4.968 4.527 -0.001 0.000 0.345 178 F C 0.550 176.357 175.800 0.012 0.000 1.110 178 F CA -0.133 57.881 58.000 0.023 0.000 1.130 178 F CB 0.997 40.011 39.000 0.024 0.000 1.129 178 F HN 0.729 nan 8.300 nan 0.000 0.500 179 N N 0.932 119.748 118.700 0.195 0.000 2.447 179 N HA 0.101 4.841 4.740 -0.001 0.000 0.271 179 N C 0.353 175.930 175.510 0.112 0.000 1.226 179 N CA -0.601 52.520 53.050 0.118 0.000 0.980 179 N CB 0.313 38.847 38.487 0.077 0.000 1.206 179 N HN 0.403 nan 8.380 nan 0.000 0.558 180 D N -0.872 119.572 120.400 0.074 0.000 2.362 180 D HA -0.147 4.493 4.640 -0.001 0.000 0.215 180 D C 0.072 176.400 176.300 0.046 0.000 0.978 180 D CA 1.028 55.059 54.000 0.053 0.000 0.921 180 D CB -0.238 40.585 40.800 0.038 0.000 0.895 180 D HN 0.491 nan 8.370 nan 0.000 0.494 181 N N -0.093 118.644 118.700 0.061 0.000 2.235 181 N HA -0.059 4.681 4.740 -0.001 0.000 0.209 181 N C 0.308 175.856 175.510 0.062 0.000 1.122 181 N CA 0.016 53.097 53.050 0.052 0.000 0.845 181 N CB 0.751 39.271 38.487 0.055 0.000 1.004 181 N HN -0.117 nan 8.380 nan 0.000 0.499 182 K N 0.679 121.126 120.400 0.077 0.000 2.960 182 K HA -0.181 4.138 4.320 -0.001 0.000 0.259 182 K C -0.255 176.505 176.600 0.268 0.000 1.025 182 K CA 0.421 56.752 56.287 0.073 0.000 0.756 182 K CB -2.147 30.281 32.500 -0.121 0.000 1.221 182 K HN 0.404 nan 8.250 nan 0.000 0.483 183 N N 0.303 119.161 118.700 0.263 0.000 2.518 183 N HA 0.240 4.980 4.740 -0.001 0.000 0.283 183 N C -0.490 175.168 175.510 0.247 0.000 1.119 183 N CA 0.133 53.325 53.050 0.236 0.000 0.983 183 N CB 1.763 40.324 38.487 0.124 0.000 1.139 183 N HN 0.317 nan 8.380 nan 0.000 0.465 184 S N 1.587 117.375 115.700 0.146 0.000 2.411 184 S HA 0.476 4.946 4.470 -0.001 0.000 0.294 184 S C -0.256 174.340 174.600 -0.006 0.000 1.115 184 S CA -0.674 57.482 58.200 -0.073 0.000 1.071 184 S CB -0.578 62.563 63.200 -0.098 0.000 0.967 184 S HN 0.336 nan 8.310 nan 0.000 0.488 185 V N 2.484 122.372 119.914 -0.044 0.000 3.001 185 V HA 1.025 5.145 4.120 -0.001 0.000 0.314 185 V C -0.247 175.758 176.094 -0.149 0.000 1.099 185 V CA -0.995 61.279 62.300 -0.044 0.000 0.989 185 V CB 1.349 33.152 31.823 -0.034 0.000 1.040 185 V HN 0.975 nan 8.190 nan 0.000 0.434 186 A N 2.581 125.253 122.820 -0.248 0.000 2.337 186 A HA 0.937 5.256 4.320 -0.001 0.000 0.329 186 A C -0.763 176.700 177.584 -0.201 0.000 1.146 186 A CA -0.687 51.085 52.037 -0.443 0.000 0.800 186 A CB 1.676 20.196 19.000 -0.801 0.000 1.220 186 A HN 1.583 nan 8.150 nan 0.000 0.472 187 V N 1.255 121.098 119.914 -0.117 0.000 2.686 187 V HA 0.850 4.970 4.120 -0.001 0.000 0.306 187 V C 0.482 176.760 176.094 0.307 0.000 1.065 187 V CA 0.298 62.655 62.300 0.096 0.000 0.894 187 V CB 1.485 33.386 31.823 0.130 0.000 1.004 187 V HN 1.553 nan 8.190 nan 0.000 0.424 188 G N 2.691 111.701 108.800 0.350 0.000 2.650 188 G HA2 0.742 4.702 3.960 -0.001 0.000 0.310 188 G HA3 0.742 4.702 3.960 -0.001 0.000 0.310 188 G C -1.853 173.312 174.900 0.441 0.000 1.270 188 G CA -0.225 45.121 45.100 0.409 0.000 0.810 188 G HN 1.139 nan 8.290 nan 0.000 0.493 189 Y N -1.976 118.413 120.300 0.148 0.000 2.615 189 Y HA 0.818 5.368 4.550 -0.001 0.000 0.341 189 Y C -1.475 174.444 175.900 0.031 0.000 1.089 189 Y CA -1.643 56.527 58.100 0.117 0.000 1.049 189 Y CB 1.673 40.197 38.460 0.107 0.000 1.296 189 Y HN 0.538 nan 8.280 nan 0.000 0.470 190 V N 2.266 122.108 119.914 -0.119 0.000 2.483 190 V HA 0.668 4.788 4.120 -0.001 0.000 0.297 190 V C 0.305 176.473 176.094 0.124 0.000 1.027 190 V CA -0.474 61.703 62.300 -0.206 0.000 0.855 190 V CB 1.473 33.225 31.823 -0.118 0.000 0.995 190 V HN 1.157 nan 8.190 nan 0.000 0.424 191 G N 2.654 111.565 108.800 0.184 0.000 2.378 191 G HA2 0.280 4.240 3.960 -0.001 0.000 0.255 191 G HA3 0.280 4.240 3.960 -0.001 0.000 0.255 191 G C 0.420 175.408 174.900 0.148 0.000 1.270 191 G CA -0.152 45.131 45.100 0.305 0.000 0.876 191 G HN 0.880 nan 8.290 nan 0.000 0.521 192 C N 2.532 121.908 119.300 0.127 0.000 2.647 192 C HA 0.660 5.120 4.460 -0.001 0.000 0.296 192 C C 1.573 176.613 174.990 0.083 0.000 1.403 192 C CA -0.030 59.042 59.018 0.090 0.000 1.781 192 C CB -1.657 26.130 27.740 0.077 0.000 2.464 192 C HN 1.401 nan 8.230 nan 0.000 0.559 193 G N 1.563 110.414 108.800 0.085 0.000 2.593 193 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.237 193 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.237 193 G C 0.215 175.150 174.900 0.059 0.000 1.312 193 G CA 0.073 45.214 45.100 0.070 0.000 0.896 193 G HN 0.504 nan 8.290 nan 0.000 0.574 194 S N -0.581 115.149 115.700 0.051 0.000 2.855 194 S HA 0.492 4.962 4.470 -0.001 0.000 0.249 194 S C -0.133 174.492 174.600 0.041 0.000 1.033 194 S CA 0.419 58.644 58.200 0.041 0.000 1.038 194 S CB 1.023 64.243 63.200 0.034 0.000 0.960 194 S HN 1.063 nan 8.310 nan 0.000 0.548 195 V N 2.055 121.998 119.914 0.049 0.000 2.444 195 V HA 0.525 4.644 4.120 -0.001 0.000 0.294 195 V C 0.933 177.061 176.094 0.056 0.000 1.022 195 V CA -0.673 61.656 62.300 0.049 0.000 0.850 195 V CB 1.208 33.062 31.823 0.051 0.000 0.992 195 V HN 0.367 nan 8.190 nan 0.000 0.426 196 A N 2.859 125.710 122.820 0.052 0.000 2.248 196 A HA 0.052 4.371 4.320 -0.001 0.000 0.210 196 A C 0.442 178.066 177.584 0.066 0.000 1.174 196 A CA 0.760 52.831 52.037 0.057 0.000 0.750 196 A CB -0.328 18.701 19.000 0.048 0.000 0.780 196 A HN 0.774 nan 8.150 nan 0.000 0.478 197 D N -0.123 120.317 120.400 0.066 0.000 2.462 197 D HA 0.476 5.116 4.640 -0.001 0.000 0.245 197 D C -1.061 175.287 176.300 0.079 0.000 1.122 197 D CA -0.261 53.782 54.000 0.072 0.000 0.864 197 D CB 1.204 42.041 40.800 0.062 0.000 1.098 197 D HN -0.064 nan 8.370 nan 0.000 0.541 198 L N 1.954 123.234 121.223 0.095 0.000 2.371 198 L HA 0.342 4.682 4.340 -0.001 0.000 0.272 198 L C 1.030 177.954 176.870 0.089 0.000 1.124 198 L CA -0.248 54.653 54.840 0.101 0.000 0.816 198 L CB 1.034 43.170 42.059 0.129 0.000 1.129 198 L HN 0.388 nan 8.230 nan 0.000 0.448 199 S N 1.819 117.567 115.700 0.080 0.000 2.681 199 S HA 0.250 4.719 4.470 -0.001 0.000 0.270 199 S C 1.035 175.658 174.600 0.038 0.000 1.209 199 S CA 0.009 58.242 58.200 0.055 0.000 0.988 199 S CB 0.817 64.059 63.200 0.070 0.000 1.006 199 S HN 0.616 nan 8.310 nan 0.000 0.558 200 E N 1.647 121.807 120.200 -0.067 0.000 2.058 200 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 200 E C 2.030 178.688 176.600 0.097 0.000 0.997 200 E CA 1.542 57.818 56.400 -0.206 0.000 0.801 200 E CB -1.210 28.134 29.700 -0.594 0.000 0.746 200 E HN 0.733 nan 8.360 nan 0.000 0.450 201 A N 1.514 124.390 122.820 0.093 0.000 1.883 201 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 201 A C 1.936 179.603 177.584 0.139 0.000 1.186 201 A CA 1.961 54.081 52.037 0.139 0.000 0.624 201 A CB -0.806 18.270 19.000 0.127 0.000 0.822 201 A HN 0.260 nan 8.150 nan 0.000 0.444 202 D N -1.004 119.468 120.400 0.120 0.000 2.144 202 D HA -0.162 4.478 4.640 -0.001 0.000 0.199 202 D C 1.827 178.212 176.300 0.141 0.000 0.984 202 D CA 1.779 55.847 54.000 0.114 0.000 0.834 202 D CB -0.308 40.553 40.800 0.101 0.000 0.955 202 D HN 0.420 nan 8.370 nan 0.000 0.465 203 M N 1.098 120.815 119.600 0.195 0.000 2.099 203 M HA -0.150 4.329 4.480 -0.001 0.000 0.262 203 M C 2.186 178.605 176.300 0.197 0.000 1.067 203 M CA 1.387 56.838 55.300 0.252 0.000 1.124 203 M CB -0.345 32.495 32.600 0.401 0.000 1.353 203 M HN -0.250 nan 8.290 nan 0.000 0.410 204 K N -0.256 120.285 120.400 0.236 0.000 2.089 204 K HA -0.183 4.137 4.320 -0.001 0.000 0.210 204 K C 2.253 178.891 176.600 0.064 0.000 1.048 204 K CA 2.173 58.538 56.287 0.130 0.000 0.926 204 K CB -0.540 32.071 32.500 0.185 0.000 0.714 204 K HN 0.613 nan 8.250 nan 0.000 0.448 205 R N -0.664 119.885 120.500 0.081 0.000 2.096 205 R HA -0.048 4.292 4.340 -0.001 0.000 0.235 205 R C 2.343 178.657 176.300 0.023 0.000 1.127 205 R CA 1.623 57.753 56.100 0.050 0.000 0.968 205 R CB -0.410 29.926 30.300 0.059 0.000 0.861 205 R HN 0.213 nan 8.270 nan 0.000 0.440 206 V N -0.004 119.935 119.914 0.041 0.000 2.270 206 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 206 V C 2.259 178.335 176.094 -0.030 0.000 1.043 206 V CA 1.584 63.898 62.300 0.023 0.000 1.014 206 V CB -0.207 31.659 31.823 0.072 0.000 0.645 206 V HN 0.135 nan 8.190 nan 0.000 0.447 207 V N -0.425 119.455 119.914 -0.056 0.000 2.392 207 V HA -0.266 3.854 4.120 -0.001 0.000 0.249 207 V C 2.366 178.357 176.094 -0.172 0.000 1.059 207 V CA 1.865 64.047 62.300 -0.197 0.000 1.051 207 V CB -0.629 31.009 31.823 -0.308 0.000 0.658 207 V HN 0.430 nan 8.190 nan 0.000 0.455 208 L N -0.176 120.987 121.223 -0.101 0.000 2.201 208 L HA -0.085 4.255 4.340 -0.001 0.000 0.212 208 L C 2.590 179.398 176.870 -0.104 0.000 1.105 208 L CA 2.039 56.829 54.840 -0.084 0.000 0.775 208 L CB -0.552 41.489 42.059 -0.031 0.000 0.913 208 L HN 0.370 nan 8.230 nan 0.000 0.440 209 S N -1.553 114.085 115.700 -0.103 0.000 2.388 209 S HA -0.072 4.398 4.470 -0.001 0.000 0.223 209 S C 1.923 176.422 174.600 -0.167 0.000 1.034 209 S CA 0.527 58.659 58.200 -0.114 0.000 0.963 209 S CB -0.227 62.913 63.200 -0.100 0.000 0.827 209 S HN 0.263 nan 8.310 nan 0.000 0.481 210 L N 2.313 123.423 121.223 -0.189 0.000 1.970 210 L HA -0.014 4.326 4.340 -0.001 0.000 0.212 210 L C 2.455 179.138 176.870 -0.311 0.000 1.071 210 L CA 1.801 56.495 54.840 -0.243 0.000 0.751 210 L CB -1.386 40.532 42.059 -0.236 0.000 0.889 210 L HN 0.234 nan 8.230 nan 0.000 0.432 211 V N -0.824 118.894 119.914 -0.327 0.000 2.660 211 V HA -0.327 3.793 4.120 -0.001 0.000 0.257 211 V C 2.469 178.280 176.094 -0.472 0.000 1.088 211 V CA 1.939 63.981 62.300 -0.430 0.000 1.106 211 V CB -1.016 30.615 31.823 -0.320 0.000 0.686 211 V HN 0.536 nan 8.190 nan 0.000 0.481 212 T N -0.514 113.876 114.554 -0.273 0.000 2.701 212 T HA -0.154 4.196 4.350 -0.001 0.000 0.263 212 T C 1.895 176.499 174.700 -0.160 0.000 1.040 212 T CA 1.727 63.727 62.100 -0.167 0.000 1.147 212 T CB -0.232 68.581 68.868 -0.091 0.000 0.865 212 T HN 0.326 nan 8.240 nan 0.000 0.426 213 M N 0.592 120.063 119.600 -0.215 0.000 2.108 213 M HA -0.067 4.413 4.480 -0.001 0.000 0.261 213 M C 2.163 178.328 176.300 -0.226 0.000 1.066 213 M CA 1.541 56.679 55.300 -0.270 0.000 1.107 213 M CB -0.546 31.763 32.600 -0.484 0.000 1.356 213 M HN 0.206 nan 8.290 nan 0.000 0.406 214 L N -1.283 119.767 121.223 -0.289 0.000 2.042 214 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 214 L C 1.992 178.870 176.870 0.013 0.000 1.076 214 L CA 1.595 56.285 54.840 -0.249 0.000 0.749 214 L CB -1.003 40.701 42.059 -0.591 0.000 0.893 214 L HN 0.453 nan 8.230 nan 0.000 0.432 215 H N -1.947 117.127 119.070 0.006 0.000 2.555 215 H HA -0.084 4.472 4.556 -0.001 0.000 0.269 215 H C 0.620 175.934 175.328 -0.022 0.000 0.988 215 H CA 0.250 56.299 56.048 0.001 0.000 1.178 215 H CB 0.288 30.050 29.762 -0.000 0.000 1.373 215 H HN 0.226 nan 8.280 nan 0.000 0.588 216 D N 0.191 120.648 120.400 0.095 0.000 2.670 216 D HA 0.079 4.719 4.640 -0.001 0.000 0.255 216 D C -0.257 176.090 176.300 0.080 0.000 1.286 216 D CA -0.007 54.035 54.000 0.071 0.000 0.830 216 D CB -0.185 40.661 40.800 0.077 0.000 1.065 216 D HN 0.428 nan 8.370 nan 0.000 0.486 217 N N 0.297 119.035 118.700 0.064 0.000 2.314 217 N HA 0.335 5.075 4.740 -0.001 0.000 0.294 217 N C 0.106 175.653 175.510 0.063 0.000 1.029 217 N CA -0.739 52.362 53.050 0.086 0.000 0.845 217 N CB 1.114 39.623 38.487 0.036 0.000 1.321 217 N HN 0.049 nan 8.380 nan 0.000 0.481 218 K N 2.065 122.506 120.400 0.067 0.000 2.814 218 K HA 0.223 4.543 4.320 -0.001 0.000 0.213 218 K C 0.358 176.997 176.600 0.064 0.000 1.113 218 K CA -0.242 56.069 56.287 0.041 0.000 1.145 218 K CB -0.167 32.340 32.500 0.013 0.000 0.948 218 K HN 0.651 nan 8.250 nan 0.000 0.464 219 L N -1.782 119.492 121.223 0.085 0.000 2.490 219 L HA 0.317 4.656 4.340 -0.001 0.000 0.245 219 L C 1.297 178.218 176.870 0.086 0.000 1.185 219 L CA 0.084 54.978 54.840 0.091 0.000 0.813 219 L CB 0.229 42.333 42.059 0.075 0.000 1.233 219 L HN 0.031 nan 8.230 nan 0.000 0.489 220 S N -1.567 114.184 115.700 0.085 0.000 2.497 220 S HA 0.138 4.608 4.470 -0.001 0.000 0.221 220 S C 0.555 175.242 174.600 0.146 0.000 1.037 220 S CA -0.070 58.197 58.200 0.112 0.000 0.920 220 S CB 0.350 63.605 63.200 0.093 0.000 0.800 220 S HN 0.778 nan 8.310 nan 0.000 0.505 221 K N 0.044 120.504 120.400 0.100 0.000 2.532 221 K HA 0.533 4.852 4.320 -0.001 0.000 0.265 221 K C -2.237 174.399 176.600 0.060 0.000 0.948 221 K CA -0.955 55.406 56.287 0.122 0.000 0.842 221 K CB 1.924 34.475 32.500 0.085 0.000 1.392 221 K HN 0.196 nan 8.250 nan 0.000 0.436 222 L N 1.838 123.097 121.223 0.059 0.000 2.317 222 L HA 0.530 4.870 4.340 -0.001 0.000 0.281 222 L C -1.169 175.732 176.870 0.051 0.000 1.024 222 L CA 0.321 55.164 54.840 0.005 0.000 0.810 222 L CB 1.887 43.919 42.059 -0.044 0.000 1.240 222 L HN 0.654 nan 8.230 nan 0.000 0.427 223 T N 4.563 119.133 114.554 0.026 0.000 2.809 223 T HA 0.581 4.931 4.350 -0.001 0.000 0.284 223 T C -0.824 173.870 174.700 -0.010 0.000 0.992 223 T CA -0.361 61.782 62.100 0.073 0.000 0.957 223 T CB 1.279 70.213 68.868 0.110 0.000 0.942 223 T HN 0.360 nan 8.240 nan 0.000 0.439 224 V N 4.165 124.107 119.914 0.048 0.000 2.398 224 V HA 0.495 4.615 4.120 -0.001 0.000 0.286 224 V C -0.146 175.943 176.094 -0.007 0.000 1.026 224 V CA -0.768 61.504 62.300 -0.046 0.000 0.868 224 V CB 1.704 33.530 31.823 0.006 0.000 0.982 224 V HN 0.682 nan 8.190 nan 0.000 0.443 225 V N 5.251 125.038 119.914 -0.211 0.000 2.357 225 V HA 0.419 4.539 4.120 -0.001 0.000 0.284 225 V C -0.503 175.566 176.094 -0.041 0.000 1.018 225 V CA -0.458 61.780 62.300 -0.103 0.000 0.841 225 V CB 1.219 32.739 31.823 -0.506 0.000 0.991 225 V HN 0.670 nan 8.190 nan 0.000 0.437 226 F N 3.374 123.281 119.950 -0.071 0.000 2.439 226 F HA 0.299 4.826 4.527 -0.000 0.000 0.356 226 F C 1.447 177.250 175.800 0.004 0.000 1.161 226 F CA -0.076 57.879 58.000 -0.075 0.000 1.151 226 F CB 0.510 39.409 39.000 -0.169 0.000 1.222 226 F HN 0.549 nan 8.300 nan 0.000 0.558 227 E N 4.408 124.696 120.200 0.147 0.000 2.419 227 E HA 0.133 4.483 4.350 -0.001 0.000 0.190 227 E C 0.177 176.844 176.600 0.113 0.000 1.040 227 E CA 0.086 56.573 56.400 0.146 0.000 0.900 227 E CB 0.188 29.986 29.700 0.163 0.000 1.054 227 E HN 0.602 nan 8.360 nan 0.000 0.462 228 I N -2.723 117.927 120.570 0.133 0.000 3.108 228 I HA 0.462 4.632 4.170 -0.001 0.000 0.312 228 I C -0.506 175.705 176.117 0.157 0.000 1.095 228 I CA -1.478 59.897 61.300 0.125 0.000 1.000 228 I CB 1.789 39.855 38.000 0.109 0.000 1.229 228 I HN -0.317 nan 8.210 nan 0.000 0.454 229 N N 2.753 121.528 118.700 0.124 0.000 2.437 229 N HA 0.555 5.295 4.740 -0.001 0.000 0.259 229 N C -1.197 174.385 175.510 0.119 0.000 0.983 229 N CA -0.475 52.636 53.050 0.101 0.000 0.937 229 N CB 1.573 40.107 38.487 0.078 0.000 1.122 229 N HN 0.741 nan 8.380 nan 0.000 0.499 230 V N 2.248 122.222 119.914 0.100 0.000 2.686 230 V HA 0.538 4.658 4.120 -0.001 0.000 0.306 230 V C -0.657 175.520 176.094 0.139 0.000 1.065 230 V CA -0.935 61.441 62.300 0.126 0.000 0.894 230 V CB 1.553 33.475 31.823 0.166 0.000 1.004 230 V HN 0.784 nan 8.190 nan 0.000 0.424 231 D N 4.060 124.558 120.400 0.163 0.000 2.354 231 D HA 0.229 4.868 4.640 -0.001 0.000 0.247 231 D C 0.832 177.301 176.300 0.281 0.000 1.138 231 D CA -0.262 53.845 54.000 0.178 0.000 0.958 231 D CB 1.753 42.613 40.800 0.100 0.000 1.144 231 D HN 0.648 nan 8.370 nan 0.000 0.458 232 K N 0.319 120.853 120.400 0.223 0.000 2.137 232 K HA -0.262 4.057 4.320 -0.001 0.000 0.216 232 K C 1.709 178.469 176.600 0.266 0.000 1.052 232 K CA 2.267 58.677 56.287 0.205 0.000 0.939 232 K CB -0.119 32.355 32.500 -0.045 0.000 0.724 232 K HN 0.422 nan 8.250 nan 0.000 0.465 233 N N 0.247 119.054 118.700 0.178 0.000 2.207 233 N HA -0.094 4.645 4.740 -0.001 0.000 0.182 233 N C 1.671 177.310 175.510 0.215 0.000 1.020 233 N CA 0.678 53.825 53.050 0.161 0.000 0.858 233 N CB -0.183 38.362 38.487 0.096 0.000 0.991 233 N HN 0.041 nan 8.380 nan 0.000 0.427 234 L N 0.506 121.862 121.223 0.222 0.000 2.083 234 L HA -0.032 4.308 4.340 -0.001 0.000 0.209 234 L C 1.988 179.080 176.870 0.369 0.000 1.083 234 L CA 1.238 56.238 54.840 0.267 0.000 0.752 234 L CB -0.883 41.310 42.059 0.223 0.000 0.899 234 L HN 0.027 nan 8.230 nan 0.000 0.433 235 F N 0.189 120.248 119.950 0.182 0.000 2.134 235 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 235 F C 2.718 178.630 175.800 0.185 0.000 1.097 235 F CA 1.772 59.835 58.000 0.105 0.000 1.264 235 F CB -0.332 38.609 39.000 -0.098 0.000 1.001 235 F HN 0.045 nan 8.300 nan 0.000 0.479 236 R N -0.836 119.707 120.500 0.073 0.000 2.092 236 R HA -0.189 4.150 4.340 -0.001 0.000 0.231 236 R C 2.369 178.664 176.300 -0.009 0.000 1.119 236 R CA 1.573 57.643 56.100 -0.048 0.000 0.970 236 R CB -0.782 29.556 30.300 0.063 0.000 0.864 236 R HN 0.393 nan 8.270 nan 0.000 0.440 237 F N 0.704 120.651 119.950 -0.004 0.000 2.102 237 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 237 F C 1.882 177.648 175.800 -0.057 0.000 1.105 237 F CA 1.524 59.525 58.000 0.002 0.000 1.239 237 F CB -0.675 38.352 39.000 0.045 0.000 0.991 237 F HN 0.038 nan 8.300 nan 0.000 0.474 238 F N 0.615 120.485 119.950 -0.132 0.000 2.091 238 F HA -0.261 4.266 4.527 -0.001 0.000 0.299 238 F C 1.909 177.412 175.800 -0.495 0.000 1.103 238 F CA 2.038 59.892 58.000 -0.243 0.000 1.228 238 F CB -0.590 38.380 39.000 -0.048 0.000 0.984 238 F HN -0.017 nan 8.300 nan 0.000 0.477 239 L N 0.033 120.942 121.223 -0.523 0.000 2.027 239 L HA -0.180 4.160 4.340 -0.001 0.000 0.206 239 L C 2.416 178.632 176.870 -1.089 0.000 1.074 239 L CA 1.756 56.016 54.840 -0.966 0.000 0.745 239 L CB -0.819 40.752 42.059 -0.812 0.000 0.898 239 L HN 0.180 nan 8.230 nan 0.000 0.433 240 E N -0.646 119.239 120.200 -0.525 0.000 2.153 240 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 240 E C 2.033 178.499 176.600 -0.223 0.000 0.988 240 E CA 1.644 57.936 56.400 -0.181 0.000 0.811 240 E CB 0.037 29.710 29.700 -0.045 0.000 0.746 240 E HN 0.425 nan 8.360 nan 0.000 0.466 241 T N 0.983 115.225 114.554 -0.520 0.000 2.852 241 T HA -0.067 4.283 4.350 -0.001 0.000 0.256 241 T C 1.761 176.260 174.700 -0.335 0.000 1.038 241 T CA 0.392 62.216 62.100 -0.461 0.000 1.141 241 T CB -0.193 68.219 68.868 -0.761 0.000 0.869 241 T HN 0.025 nan 8.240 nan 0.000 0.439 242 L N 1.117 121.969 121.223 -0.620 0.000 1.971 242 L HA -0.102 4.238 4.340 -0.001 0.000 0.215 242 L C 1.965 178.712 176.870 -0.204 0.000 1.072 242 L CA 1.974 56.471 54.840 -0.571 0.000 0.758 242 L CB -1.010 40.488 42.059 -0.934 0.000 0.889 242 L HN 0.138 nan 8.230 nan 0.000 0.433 243 F N -1.394 118.394 119.950 -0.269 0.000 2.161 243 F HA -0.225 4.302 4.527 -0.001 0.000 0.300 243 F C 2.484 178.145 175.800 -0.231 0.000 1.089 243 F CA 1.357 59.114 58.000 -0.405 0.000 1.282 243 F CB -1.550 37.002 39.000 -0.747 0.000 1.010 243 F HN 0.227 nan 8.300 nan 0.000 0.485 244 Y N 1.194 121.585 120.300 0.151 0.000 2.130 244 Y HA -0.139 4.410 4.550 -0.001 0.000 0.287 244 Y C 2.372 178.357 175.900 0.141 0.000 1.124 244 Y CA 1.713 59.971 58.100 0.263 0.000 1.118 244 Y CB -0.279 38.300 38.460 0.198 0.000 0.994 244 Y HN -0.095 nan 8.280 nan 0.000 0.497 245 E N -0.637 119.652 120.200 0.150 0.000 2.153 245 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 245 E C 1.936 178.614 176.600 0.130 0.000 0.988 245 E CA 1.087 57.529 56.400 0.072 0.000 0.811 245 E CB -0.746 28.982 29.700 0.047 0.000 0.746 245 E HN 0.571 nan 8.360 nan 0.000 0.466 246 Y N 1.366 121.655 120.300 -0.018 0.000 2.163 246 Y HA -0.077 4.473 4.550 -0.001 0.000 0.288 246 Y C 1.166 177.259 175.900 0.322 0.000 1.136 246 Y CA 0.512 58.676 58.100 0.106 0.000 1.147 246 Y CB -0.340 38.143 38.460 0.039 0.000 0.987 246 Y HN -0.007 nan 8.280 nan 0.000 0.509 247 M N 1.610 121.222 119.600 0.019 0.000 2.252 247 M HA 0.146 4.626 4.480 -0.001 0.000 0.348 247 M C -0.137 176.097 176.300 -0.111 0.000 1.334 247 M CA 0.489 55.651 55.300 -0.231 0.000 1.071 247 M CB 0.194 32.479 32.600 -0.525 0.000 1.763 247 M HN 0.272 nan 8.290 nan 0.000 0.452 248 T N 2.156 116.685 114.554 -0.042 0.000 2.856 248 T HA 0.392 4.742 4.350 -0.001 0.000 0.283 248 T C -0.822 173.884 174.700 0.011 0.000 1.008 248 T CA -0.963 61.117 62.100 -0.032 0.000 0.997 248 T CB 0.923 69.712 68.868 -0.132 0.000 0.992 248 T HN 0.675 nan 8.240 nan 0.000 0.454 249 D N 2.759 123.179 120.400 0.033 0.000 2.441 249 D HA 0.198 4.838 4.640 -0.001 0.000 0.221 249 D C 0.648 176.911 176.300 -0.062 0.000 1.156 249 D CA -0.342 53.673 54.000 0.024 0.000 0.896 249 D CB 0.776 41.569 40.800 -0.012 0.000 1.028 249 D HN 0.618 nan 8.370 nan 0.000 0.509 250 E N 2.757 122.902 120.200 -0.092 0.000 2.476 250 E HA 0.060 4.409 4.350 -0.001 0.000 0.196 250 E C 1.340 177.820 176.600 -0.200 0.000 1.029 250 E CA -0.103 56.233 56.400 -0.106 0.000 0.896 250 E CB 0.461 30.120 29.700 -0.068 0.000 1.012 250 E HN 0.482 nan 8.360 nan 0.000 0.475 251 R N -0.064 120.199 120.500 -0.395 0.000 2.152 251 R HA -0.056 4.284 4.340 -0.001 0.000 0.232 251 R C 1.130 177.009 176.300 -0.702 0.000 1.117 251 R CA 1.136 56.855 56.100 -0.634 0.000 0.981 251 R CB -0.137 29.566 30.300 -0.996 0.000 0.870 251 R HN 0.140 nan 8.270 nan 0.000 0.451 252 F N 0.387 120.258 119.950 -0.132 0.000 2.653 252 F HA 0.225 4.752 4.527 -0.001 0.000 0.304 252 F C 0.467 176.231 175.800 -0.060 0.000 1.092 252 F CA -0.500 57.423 58.000 -0.128 0.000 1.279 252 F CB 0.418 39.321 39.000 -0.161 0.000 1.044 252 F HN -0.336 nan 8.300 nan 0.000 0.564 253 K N 1.440 121.865 120.400 0.042 0.000 2.144 253 K HA 0.331 4.651 4.320 -0.001 0.000 0.270 253 K C 0.506 177.117 176.600 0.018 0.000 1.005 253 K CA -0.112 56.195 56.287 0.033 0.000 0.932 253 K CB 1.668 34.170 32.500 0.004 0.000 1.021 253 K HN 0.127 nan 8.250 nan 0.000 0.462 262 E N -1.066 119.038 120.200 -0.160 0.000 2.382 262 E HA 0.471 4.820 4.350 -0.001 0.000 0.280 262 E C -2.376 174.101 176.600 -0.206 0.000 1.161 262 E CA -0.612 55.694 56.400 -0.156 0.000 0.905 262 E CB 0.854 30.538 29.700 -0.027 0.000 1.268 262 E HN 0.629 nan 8.360 nan 0.000 0.426 263 Y N 1.590 121.896 120.300 0.010 0.000 2.308 263 Y HA 0.412 4.961 4.550 -0.000 0.000 0.329 263 Y C 0.973 176.943 175.900 0.116 0.000 1.111 263 Y CA -0.669 57.451 58.100 0.033 0.000 1.179 263 Y CB 0.686 39.059 38.460 -0.145 0.000 1.201 263 Y HN 0.370 nan 8.280 nan 0.000 0.483 264 I N 0.927 121.730 120.570 0.389 0.000 2.813 264 I HA 0.121 4.291 4.170 -0.001 0.000 0.287 264 I C 0.599 176.818 176.117 0.170 0.000 1.196 264 I CA -0.401 61.044 61.300 0.242 0.000 1.421 264 I CB 0.875 38.993 38.000 0.197 0.000 1.365 264 I HN 0.543 nan 8.210 nan 0.000 0.591 265 K N 3.243 123.722 120.400 0.131 0.000 2.352 265 K HA 0.220 4.540 4.320 -0.001 0.000 0.194 265 K C -0.001 176.456 176.600 -0.237 0.000 1.038 265 K CA 0.510 56.780 56.287 -0.028 0.000 1.023 265 K CB 0.090 32.584 32.500 -0.010 0.000 0.840 265 K HN 0.692 nan 8.250 nan 0.000 0.519 266 H N -0.138 118.966 119.070 0.056 0.000 2.679 266 H HA 0.289 4.844 4.556 -0.001 0.000 0.360 266 H C -1.178 174.188 175.328 0.063 0.000 1.105 266 H CA -1.025 55.055 56.048 0.053 0.000 1.196 266 H CB 2.234 32.033 29.762 0.061 0.000 1.636 266 H HN -0.143 nan 8.280 nan 0.000 0.531 267 L N 2.087 123.408 121.223 0.164 0.000 2.343 267 L HA 0.512 4.852 4.340 -0.001 0.000 0.278 267 L C -0.073 176.864 176.870 0.112 0.000 0.996 267 L CA -0.218 54.709 54.840 0.145 0.000 0.831 267 L CB 1.371 43.537 42.059 0.178 0.000 1.232 267 L HN 0.765 nan 8.230 nan 0.000 0.413 268 G N 4.565 113.435 108.800 0.117 0.000 2.332 268 G HA2 0.590 4.549 3.960 -0.001 0.000 0.310 268 G HA3 0.590 4.549 3.960 -0.001 0.000 0.310 268 G C -1.325 173.624 174.900 0.081 0.000 1.123 268 G CA -0.419 44.722 45.100 0.067 0.000 0.873 268 G HN 0.490 nan 8.290 nan 0.000 0.460 269 V N 2.270 122.146 119.914 -0.063 0.000 2.540 269 V HA 0.428 4.547 4.120 -0.001 0.000 0.302 269 V C -1.194 174.844 176.094 -0.093 0.000 1.035 269 V CA -0.895 61.431 62.300 0.044 0.000 0.873 269 V CB 1.393 33.252 31.823 0.060 0.000 0.992 269 V HN 0.658 nan 8.190 nan 0.000 0.428 270 Y N 4.717 125.056 120.300 0.066 0.000 2.341 270 Y HA 0.809 5.358 4.550 -0.000 0.000 0.338 270 Y C -0.062 175.827 175.900 -0.019 0.000 0.965 270 Y CA -0.639 57.494 58.100 0.056 0.000 1.108 270 Y CB 1.859 40.370 38.460 0.086 0.000 1.180 270 Y HN 0.577 nan 8.280 nan 0.000 0.458 271 I N 2.545 123.095 120.570 -0.032 0.000 2.828 271 I HA 0.249 4.418 4.170 -0.001 0.000 0.295 271 I C -1.575 174.434 176.117 -0.181 0.000 1.459 271 I CA -0.729 60.421 61.300 -0.251 0.000 1.015 271 I CB 1.831 39.313 38.000 -0.863 0.000 1.345 271 I HN 0.584 nan 8.210 nan 0.000 0.449 272 N N 4.751 123.377 118.700 -0.123 0.000 2.520 272 N HA 0.304 5.044 4.740 -0.001 0.000 0.273 272 N C -0.088 175.437 175.510 0.025 0.000 1.155 272 N CA 0.684 53.722 53.050 -0.020 0.000 0.967 272 N CB 0.293 38.786 38.487 0.011 0.000 1.092 272 N HN 0.630 nan 8.380 nan 0.000 0.457 273 N N 1.168 119.898 118.700 0.051 0.000 2.869 273 N HA -0.186 4.554 4.740 -0.001 0.000 0.249 273 N C 0.735 176.328 175.510 0.138 0.000 1.104 273 N CA 0.782 53.883 53.050 0.083 0.000 0.760 273 N CB -1.638 36.906 38.487 0.095 0.000 1.108 273 N HN 0.638 nan 8.380 nan 0.000 0.555 274 A N 0.592 123.443 122.820 0.050 0.000 1.935 274 A HA -0.309 4.010 4.320 -0.001 0.000 0.224 274 A C 1.772 179.379 177.584 0.038 0.000 1.324 274 A CA 2.522 54.555 52.037 -0.007 0.000 0.686 274 A CB -0.518 18.451 19.000 -0.053 0.000 0.837 274 A HN 0.426 nan 8.150 nan 0.000 0.481 275 D N -1.347 119.056 120.400 0.005 0.000 2.264 275 D HA -0.065 4.575 4.640 -0.001 0.000 0.208 275 D C 1.932 178.196 176.300 -0.060 0.000 0.966 275 D CA 1.643 55.630 54.000 -0.022 0.000 0.864 275 D CB -0.547 40.241 40.800 -0.021 0.000 0.933 275 D HN 0.688 nan 8.370 nan 0.000 0.499 276 T N -2.591 111.887 114.554 -0.126 0.000 3.194 276 T HA -0.043 4.307 4.350 -0.001 0.000 0.251 276 T C 1.039 175.468 174.700 -0.451 0.000 1.132 276 T CA 0.303 62.224 62.100 -0.298 0.000 1.028 276 T CB -0.235 68.386 68.868 -0.412 0.000 0.976 276 T HN 0.093 nan 8.240 nan 0.000 0.535 277 Y N 0.045 120.251 120.300 -0.156 0.000 2.423 277 Y HA 0.478 5.028 4.550 -0.000 0.000 0.257 277 Y C 2.183 178.049 175.900 -0.056 0.000 1.087 277 Y CA -0.789 57.207 58.100 -0.173 0.000 1.258 277 Y CB 0.487 38.650 38.460 -0.494 0.000 1.237 277 Y HN 0.106 nan 8.280 nan 0.000 0.517 278 K N 1.057 121.497 120.400 0.066 0.000 2.103 278 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 278 K C 1.496 178.137 176.600 0.068 0.000 1.048 278 K CA 2.089 58.408 56.287 0.054 0.000 0.930 278 K CB -0.160 32.344 32.500 0.008 0.000 0.716 278 K HN 0.578 nan 8.250 nan 0.000 0.444 279 E N 0.748 120.973 120.200 0.041 0.000 2.268 279 E HA -0.138 4.212 4.350 -0.001 0.000 0.195 279 E C 1.357 177.984 176.600 0.045 0.000 0.995 279 E CA 0.674 57.090 56.400 0.026 0.000 0.836 279 E CB 0.016 29.712 29.700 -0.006 0.000 0.763 279 E HN 0.204 nan 8.360 nan 0.000 0.491 280 E N 1.019 121.282 120.200 0.106 0.000 2.285 280 E HA -0.053 4.297 4.350 -0.001 0.000 0.194 280 E C 2.231 178.899 176.600 0.113 0.000 0.997 280 E CA 0.423 56.896 56.400 0.122 0.000 0.845 280 E CB 0.036 29.903 29.700 0.279 0.000 0.782 280 E HN 0.202 nan 8.360 nan 0.000 0.491 281 V N 1.903 121.910 119.914 0.155 0.000 2.255 281 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 281 V C 2.186 178.358 176.094 0.130 0.000 1.051 281 V CA 1.789 64.181 62.300 0.154 0.000 1.018 281 V CB -0.293 31.622 31.823 0.152 0.000 0.641 281 V HN 0.153 nan 8.190 nan 0.000 0.445 282 E N -0.306 119.944 120.200 0.084 0.000 2.274 282 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 282 E C 2.114 178.754 176.600 0.066 0.000 0.996 282 E CA 0.691 57.137 56.400 0.076 0.000 0.840 282 E CB -0.182 29.549 29.700 0.051 0.000 0.772 282 E HN 0.568 nan 8.360 nan 0.000 0.491 283 K N 0.747 121.148 120.400 0.000 0.000 2.057 283 K HA -0.055 4.264 4.320 -0.001 0.000 0.206 283 K C 2.049 178.570 176.600 -0.132 0.000 1.050 283 K CA 1.094 57.303 56.287 -0.130 0.000 0.935 283 K CB -0.014 32.343 32.500 -0.239 0.000 0.715 283 K HN 0.043 nan 8.250 nan 0.000 0.439 284 A N 1.486 124.297 122.820 -0.015 0.000 1.908 284 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 284 A C 2.108 179.904 177.584 0.353 0.000 1.181 284 A CA 1.829 53.932 52.037 0.110 0.000 0.627 284 A CB -0.556 18.467 19.000 0.038 0.000 0.818 284 A HN 0.410 nan 8.150 nan 0.000 0.445 285 R N -0.557 120.149 120.500 0.344 0.000 2.092 285 R HA -0.058 4.282 4.340 -0.001 0.000 0.231 285 R C 1.819 178.393 176.300 0.457 0.000 1.119 285 R CA 1.669 57.968 56.100 0.333 0.000 0.970 285 R CB -0.459 29.882 30.300 0.069 0.000 0.864 285 R HN 0.252 nan 8.270 nan 0.000 0.440 286 V N 0.186 120.344 119.914 0.407 0.000 2.307 286 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 286 V C 1.968 178.461 176.094 0.665 0.000 1.045 286 V CA 1.587 64.221 62.300 0.556 0.000 1.024 286 V CB -0.694 31.347 31.823 0.363 0.000 0.651 286 V HN 0.315 nan 8.190 nan 0.000 0.449 287 Y N -0.222 120.257 120.300 0.299 0.000 2.181 287 Y HA -0.250 4.300 4.550 -0.001 0.000 0.288 287 Y C 2.513 178.549 175.900 0.227 0.000 1.146 287 Y CA 1.291 59.524 58.100 0.221 0.000 1.164 287 Y CB -1.296 37.257 38.460 0.155 0.000 0.982 287 Y HN 0.464 nan 8.280 nan 0.000 0.515 288 Y N -0.402 120.130 120.300 0.387 0.000 2.081 288 Y HA -0.355 4.195 4.550 -0.001 0.000 0.280 288 Y C 2.333 178.432 175.900 0.330 0.000 1.163 288 Y CA 1.924 60.222 58.100 0.330 0.000 1.135 288 Y CB -1.306 37.377 38.460 0.373 0.000 0.970 288 Y HN 0.055 nan 8.280 nan 0.000 0.498 289 F N 1.109 120.877 119.950 -0.303 0.000 2.206 289 F HA 0.093 4.620 4.527 -0.001 0.000 0.298 289 F C 2.393 178.003 175.800 -0.317 0.000 1.090 289 F CA 1.422 59.090 58.000 -0.553 0.000 1.323 289 F CB -0.882 37.963 39.000 -0.259 0.000 1.028 289 F HN 0.144 nan 8.300 nan 0.000 0.492 290 G N -0.410 108.320 108.800 -0.118 0.000 2.491 290 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.218 290 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.218 290 G C 1.662 176.458 174.900 -0.173 0.000 1.180 290 G CA 1.613 46.670 45.100 -0.073 0.000 0.774 290 G HN 0.378 nan 8.290 nan 0.000 0.562 291 T N -0.292 114.186 114.554 -0.127 0.000 2.708 291 T HA -0.173 4.177 4.350 -0.001 0.000 0.266 291 T C 2.036 176.708 174.700 -0.047 0.000 1.037 291 T CA 1.408 63.435 62.100 -0.122 0.000 1.146 291 T CB -0.362 68.407 68.868 -0.165 0.000 0.865 291 T HN 0.327 nan 8.240 nan 0.000 0.435 292 Y N 0.571 120.744 120.300 -0.212 0.000 2.242 292 Y HA -0.133 4.416 4.550 -0.001 0.000 0.291 292 Y C 2.219 177.863 175.900 -0.426 0.000 1.137 292 Y CA 0.669 58.638 58.100 -0.217 0.000 1.181 292 Y CB -0.498 37.660 38.460 -0.503 0.000 0.989 292 Y HN 0.302 nan 8.280 nan 0.000 0.527 293 Y N 0.142 119.893 120.300 -0.916 0.000 2.181 293 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 293 Y C 2.395 177.981 175.900 -0.523 0.000 1.146 293 Y CA 1.646 59.195 58.100 -0.918 0.000 1.164 293 Y CB -0.809 36.968 38.460 -1.137 0.000 0.982 293 Y HN 0.121 nan 8.280 nan 0.000 0.515 294 A N -0.689 121.915 122.820 -0.361 0.000 1.877 294 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 294 A C 2.507 179.912 177.584 -0.297 0.000 1.186 294 A CA 2.014 53.876 52.037 -0.292 0.000 0.620 294 A CB -1.575 17.353 19.000 -0.120 0.000 0.822 294 A HN 0.538 nan 8.150 nan 0.000 0.443 295 S N -0.660 114.892 115.700 -0.247 0.000 2.372 295 S HA -0.321 4.149 4.470 -0.001 0.000 0.227 295 S C 2.162 176.563 174.600 -0.332 0.000 1.044 295 S CA 2.090 60.173 58.200 -0.196 0.000 1.050 295 S CB -0.474 62.681 63.200 -0.075 0.000 0.901 295 S HN 0.668 nan 8.310 nan 0.000 0.447 296 Q N 0.014 119.465 119.800 -0.582 0.000 2.084 296 Q HA -0.039 4.301 4.340 -0.001 0.000 0.202 296 Q C 2.371 178.162 176.000 -0.349 0.000 0.978 296 Q CA 1.696 57.173 55.803 -0.542 0.000 0.844 296 Q CB -0.278 28.045 28.738 -0.693 0.000 0.898 296 Q HN 0.573 nan 8.270 nan 0.000 0.426 297 L N 0.003 120.971 121.223 -0.426 0.000 2.056 297 L HA -0.193 4.147 4.340 -0.001 0.000 0.207 297 L C 2.292 179.090 176.870 -0.120 0.000 1.078 297 L CA 0.914 55.578 54.840 -0.293 0.000 0.749 297 L CB -0.408 41.425 42.059 -0.378 0.000 0.901 297 L HN 0.242 nan 8.230 nan 0.000 0.433 298 I N 0.146 120.667 120.570 -0.083 0.000 2.142 298 I HA -0.275 3.894 4.170 -0.001 0.000 0.240 298 I C 2.824 179.027 176.117 0.143 0.000 1.078 298 I CA 1.321 62.657 61.300 0.061 0.000 1.343 298 I CB -0.492 37.588 38.000 0.134 0.000 1.046 298 I HN 0.172 nan 8.210 nan 0.000 0.405 299 A N 0.906 123.805 122.820 0.131 0.000 1.978 299 A HA 0.018 4.337 4.320 -0.001 0.000 0.220 299 A C 1.639 179.306 177.584 0.139 0.000 1.170 299 A CA 1.010 53.168 52.037 0.201 0.000 0.636 299 A CB -0.920 18.156 19.000 0.127 0.000 0.810 299 A HN 0.383 nan 8.150 nan 0.000 0.448 300 A N 0.928 123.817 122.820 0.115 0.000 2.561 300 A HA 0.430 4.750 4.320 -0.001 0.000 0.251 300 A C -2.180 175.387 177.584 -0.028 0.000 1.062 300 A CA -0.800 51.292 52.037 0.091 0.000 0.761 300 A CB -0.436 18.637 19.000 0.122 0.000 0.986 300 A HN 0.307 nan 8.150 nan 0.000 0.510 301 P HA 0.153 nan 4.420 nan 0.000 0.273 301 P C 0.787 178.084 177.300 -0.005 0.000 1.250 301 P CA -0.216 62.827 63.100 -0.096 0.000 0.793 301 P CB 0.606 32.206 31.700 -0.167 0.000 1.011 302 S N 0.327 116.005 115.700 -0.037 0.000 2.481 302 S HA -0.103 4.367 4.470 -0.001 0.000 0.231 302 S C 1.492 176.037 174.600 -0.093 0.000 0.996 302 S CA 0.838 59.015 58.200 -0.038 0.000 0.942 302 S CB -0.899 62.286 63.200 -0.024 0.000 0.768 302 S HN 0.629 nan 8.310 nan 0.000 0.520 303 N N 0.887 119.523 118.700 -0.106 0.000 2.244 303 N HA -0.132 4.607 4.740 -0.001 0.000 0.183 303 N C 1.216 176.596 175.510 -0.216 0.000 1.016 303 N CA 1.279 54.241 53.050 -0.147 0.000 0.866 303 N CB -0.641 37.731 38.487 -0.192 0.000 0.980 303 N HN 0.447 nan 8.380 nan 0.000 0.430 304 Y N 0.520 120.758 120.300 -0.104 0.000 2.230 304 Y HA 0.173 4.722 4.550 -0.001 0.000 0.294 304 Y C 1.217 177.070 175.900 -0.079 0.000 1.120 304 Y CA 0.452 58.519 58.100 -0.054 0.000 1.129 304 Y CB -0.224 38.236 38.460 -0.000 0.000 1.040 304 Y HN 0.120 nan 8.280 nan 0.000 0.519 305 C N 3.238 122.590 119.300 0.086 0.000 2.135 305 C HA 0.418 4.878 4.460 -0.001 0.000 0.345 305 C C -0.174 174.750 174.990 -0.110 0.000 1.067 305 C CA -0.932 58.081 59.018 -0.008 0.000 1.517 305 C CB -2.783 24.964 27.740 0.011 0.000 1.923 305 C HN 0.537 nan 8.230 nan 0.000 0.466 306 N N 4.246 122.805 118.700 -0.235 0.000 2.619 306 N HA 0.651 5.391 4.740 -0.001 0.000 0.294 306 N C -2.430 172.922 175.510 -0.264 0.000 1.279 306 N CA -1.779 51.014 53.050 -0.427 0.000 0.867 306 N CB 0.586 38.382 38.487 -1.152 0.000 1.329 306 N HN 0.037 nan 8.380 nan 0.000 0.557 307 P HA -0.140 nan 4.420 nan 0.000 0.216 307 P C 1.108 178.399 177.300 -0.015 0.000 1.150 307 P CA 0.922 64.001 63.100 -0.035 0.000 0.837 307 P CB 0.165 31.903 31.700 0.062 0.000 0.786 308 V N 0.290 120.183 119.914 -0.035 0.000 2.323 308 V HA -0.220 3.900 4.120 -0.001 0.000 0.244 308 V C 2.594 178.686 176.094 -0.004 0.000 1.041 308 V CA 2.472 64.783 62.300 0.019 0.000 1.025 308 V CB -1.743 30.122 31.823 0.070 0.000 0.656 308 V HN 0.258 nan 8.190 nan 0.000 0.451 309 S N 0.001 115.669 115.700 -0.053 0.000 2.383 309 S HA -0.149 4.321 4.470 -0.001 0.000 0.227 309 S C 2.071 176.665 174.600 -0.009 0.000 1.026 309 S CA 1.395 59.581 58.200 -0.022 0.000 0.981 309 S CB -0.630 62.550 63.200 -0.032 0.000 0.818 309 S HN 0.457 nan 8.310 nan 0.000 0.472 310 L N 2.046 123.252 121.223 -0.030 0.000 1.970 310 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 310 L C 2.991 179.869 176.870 0.012 0.000 1.071 310 L CA 2.106 56.936 54.840 -0.017 0.000 0.751 310 L CB -0.865 41.175 42.059 -0.032 0.000 0.889 310 L HN 0.633 nan 8.230 nan 0.000 0.432 311 S N -0.496 115.218 115.700 0.023 0.000 2.382 311 S HA -0.185 4.285 4.470 -0.001 0.000 0.228 311 S C 1.662 176.286 174.600 0.040 0.000 1.027 311 S CA 1.292 59.520 58.200 0.047 0.000 0.991 311 S CB -0.685 62.559 63.200 0.075 0.000 0.823 311 S HN 0.461 nan 8.310 nan 0.000 0.469 312 N N 2.944 121.664 118.700 0.034 0.000 2.069 312 N HA -0.023 4.717 4.740 -0.001 0.000 0.191 312 N C 2.012 177.537 175.510 0.024 0.000 1.031 312 N CA 1.707 54.772 53.050 0.025 0.000 0.852 312 N CB -1.095 37.412 38.487 0.033 0.000 1.018 312 N HN 0.613 nan 8.380 nan 0.000 0.423 313 A N 0.896 123.747 122.820 0.051 0.000 1.908 313 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 313 A C 2.377 180.031 177.584 0.117 0.000 1.181 313 A CA 2.103 54.200 52.037 0.101 0.000 0.627 313 A CB -0.926 18.130 19.000 0.093 0.000 0.818 313 A HN 0.338 nan 8.150 nan 0.000 0.445 314 A N -0.583 122.286 122.820 0.080 0.000 1.902 314 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 314 A C 2.242 179.806 177.584 -0.034 0.000 1.181 314 A CA 1.828 53.906 52.037 0.067 0.000 0.623 314 A CB -1.019 18.025 19.000 0.072 0.000 0.818 314 A HN 0.406 nan 8.150 nan 0.000 0.443 315 V N 0.084 119.926 119.914 -0.120 0.000 2.287 315 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 315 V C 2.567 178.451 176.094 -0.351 0.000 1.053 315 V CA 2.503 64.551 62.300 -0.420 0.000 1.027 315 V CB -0.755 30.842 31.823 -0.377 0.000 0.646 315 V HN 0.815 nan 8.190 nan 0.000 0.447 316 E N -0.193 119.924 120.200 -0.138 0.000 2.058 316 E HA -0.281 4.069 4.350 -0.001 0.000 0.194 316 E C 2.177 178.743 176.600 -0.056 0.000 0.997 316 E CA 1.726 58.085 56.400 -0.069 0.000 0.801 316 E CB -0.195 29.528 29.700 0.039 0.000 0.746 316 E HN 0.451 nan 8.360 nan 0.000 0.450 317 L N 0.794 122.025 121.223 0.013 0.000 2.017 317 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 317 L C 2.308 179.153 176.870 -0.041 0.000 1.073 317 L CA 2.224 57.067 54.840 0.005 0.000 0.745 317 L CB -0.715 41.352 42.059 0.013 0.000 0.894 317 L HN 0.212 nan 8.230 nan 0.000 0.432 318 A N -1.135 121.650 122.820 -0.059 0.000 1.908 318 A HA -0.289 4.031 4.320 -0.001 0.000 0.218 318 A C 2.213 179.809 177.584 0.020 0.000 1.181 318 A CA 2.021 54.056 52.037 -0.003 0.000 0.627 318 A CB -0.625 18.398 19.000 0.038 0.000 0.818 318 A HN 0.668 nan 8.150 nan 0.000 0.445 319 Q N -0.511 119.252 119.800 -0.062 0.000 2.079 319 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 319 Q C 2.020 178.005 176.000 -0.025 0.000 0.974 319 Q CA 1.614 57.412 55.803 -0.008 0.000 0.840 319 Q CB -0.161 28.547 28.738 -0.051 0.000 0.898 319 Q HN 0.630 nan 8.270 nan 0.000 0.430 320 K N 0.190 120.545 120.400 -0.075 0.000 2.211 320 K HA -0.075 4.245 4.320 -0.001 0.000 0.203 320 K C 1.435 178.001 176.600 -0.057 0.000 1.050 320 K CA 0.774 56.998 56.287 -0.104 0.000 0.945 320 K CB 0.152 32.533 32.500 -0.198 0.000 0.732 320 K HN 0.207 nan 8.250 nan 0.000 0.451 321 L N 0.153 121.361 121.223 -0.024 0.000 2.728 321 L HA 0.122 4.462 4.340 -0.001 0.000 0.238 321 L C -0.058 176.833 176.870 0.035 0.000 1.143 321 L CA -0.127 54.708 54.840 -0.009 0.000 0.937 321 L CB -0.162 41.882 42.059 -0.024 0.000 1.225 321 L HN 0.251 nan 8.230 nan 0.000 0.507 322 N N 1.059 119.786 118.700 0.045 0.000 2.735 322 N HA -0.173 4.567 4.740 -0.001 0.000 0.248 322 N C -0.285 175.284 175.510 0.099 0.000 1.083 322 N CA 0.147 53.236 53.050 0.066 0.000 0.703 322 N CB -0.786 37.727 38.487 0.043 0.000 1.005 322 N HN 0.287 nan 8.380 nan 0.000 0.550 323 L N 0.935 122.240 121.223 0.137 0.000 2.357 323 L HA 0.215 4.554 4.340 -0.001 0.000 0.273 323 L C 0.846 177.842 176.870 0.209 0.000 1.080 323 L CA -0.542 54.405 54.840 0.179 0.000 0.803 323 L CB 1.065 43.241 42.059 0.194 0.000 1.174 323 L HN -0.042 nan 8.230 nan 0.000 0.443 324 E N 1.020 121.309 120.200 0.148 0.000 2.392 324 E HA 0.213 4.563 4.350 -0.001 0.000 0.264 324 E C -1.036 175.678 176.600 0.191 0.000 1.024 324 E CA -0.038 56.408 56.400 0.077 0.000 0.903 324 E CB 0.858 30.562 29.700 0.007 0.000 0.963 324 E HN 0.452 nan 8.360 nan 0.000 0.432 325 Y N -1.468 118.872 120.300 0.067 0.000 2.588 325 Y HA 0.764 5.313 4.550 -0.001 0.000 0.343 325 Y C -0.620 175.321 175.900 0.069 0.000 1.065 325 Y CA -1.452 56.706 58.100 0.096 0.000 1.038 325 Y CB 1.863 40.387 38.460 0.108 0.000 1.297 325 Y HN 0.466 nan 8.280 nan 0.000 0.467 326 K N 2.947 123.490 120.400 0.239 0.000 2.550 326 K HA 0.577 4.896 4.320 -0.001 0.000 0.252 326 K C -2.235 174.552 176.600 0.311 0.000 0.943 326 K CA -0.670 55.721 56.287 0.173 0.000 0.806 326 K CB 1.648 34.184 32.500 0.059 0.000 1.289 326 K HN 0.768 nan 8.250 nan 0.000 0.435 327 I N 5.128 125.865 120.570 0.280 0.000 2.355 327 I HA 0.265 4.435 4.170 -0.001 0.000 0.288 327 I C -0.695 175.553 176.117 0.218 0.000 0.999 327 I CA -0.937 60.521 61.300 0.263 0.000 1.163 327 I CB 1.061 39.196 38.000 0.225 0.000 1.316 327 I HN 0.544 nan 8.210 nan 0.000 0.454 328 L N 6.036 127.408 121.223 0.247 0.000 2.281 328 L HA 0.534 4.874 4.340 -0.001 0.000 0.285 328 L C 0.932 177.909 176.870 0.178 0.000 1.074 328 L CA 0.274 55.219 54.840 0.176 0.000 0.817 328 L CB 0.982 43.097 42.059 0.093 0.000 1.168 328 L HN 0.687 nan 8.230 nan 0.000 0.434 329 G N 2.303 111.176 108.800 0.121 0.000 2.531 329 G HA2 0.447 4.407 3.960 -0.001 0.000 0.313 329 G HA3 0.447 4.407 3.960 -0.001 0.000 0.313 329 G C 0.964 175.899 174.900 0.058 0.000 1.238 329 G CA -0.599 44.557 45.100 0.094 0.000 0.994 329 G HN 0.380 nan 8.290 nan 0.000 0.493 330 V N 0.402 120.333 119.914 0.029 0.000 2.252 330 V HA -0.251 3.869 4.120 -0.001 0.000 0.249 330 V C 2.963 179.057 176.094 0.001 0.000 1.056 330 V CA 2.682 64.978 62.300 -0.008 0.000 1.022 330 V CB -0.636 31.176 31.823 -0.019 0.000 0.641 330 V HN 0.714 nan 8.190 nan 0.000 0.445 331 K N 0.765 121.174 120.400 0.013 0.000 2.044 331 K HA -0.234 4.086 4.320 -0.001 0.000 0.210 331 K C 1.916 178.527 176.600 0.018 0.000 1.049 331 K CA 1.946 58.242 56.287 0.014 0.000 0.927 331 K CB -0.605 31.907 32.500 0.020 0.000 0.713 331 K HN 0.594 nan 8.250 nan 0.000 0.443 332 E N 0.615 120.832 120.200 0.028 0.000 2.072 332 E HA -0.070 4.280 4.350 -0.001 0.000 0.191 332 E C 1.974 178.588 176.600 0.025 0.000 0.985 332 E CA 0.914 57.333 56.400 0.032 0.000 0.801 332 E CB -0.233 29.494 29.700 0.045 0.000 0.750 332 E HN 0.141 nan 8.360 nan 0.000 0.452 333 L N 0.914 122.151 121.223 0.023 0.000 2.046 333 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 333 L C 2.282 179.159 176.870 0.012 0.000 1.077 333 L CA 1.368 56.220 54.840 0.019 0.000 0.747 333 L CB -0.387 41.675 42.059 0.006 0.000 0.896 333 L HN 0.152 nan 8.230 nan 0.000 0.432 334 E N 0.019 120.220 120.200 0.001 0.000 2.072 334 E HA -0.230 4.120 4.350 -0.001 0.000 0.191 334 E C 2.104 178.712 176.600 0.013 0.000 0.985 334 E CA 1.118 57.520 56.400 0.002 0.000 0.801 334 E CB -0.032 29.667 29.700 -0.002 0.000 0.750 334 E HN 0.483 nan 8.360 nan 0.000 0.452 335 E N 0.447 120.657 120.200 0.016 0.000 2.153 335 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 335 E C 1.787 178.400 176.600 0.022 0.000 0.988 335 E CA 0.637 57.048 56.400 0.018 0.000 0.811 335 E CB 0.060 29.771 29.700 0.018 0.000 0.746 335 E HN 0.219 nan 8.360 nan 0.000 0.466 336 L N 0.181 121.421 121.223 0.028 0.000 2.599 336 L HA 0.036 4.376 4.340 -0.001 0.000 0.230 336 L C 0.265 177.161 176.870 0.043 0.000 1.141 336 L CA 0.261 55.123 54.840 0.037 0.000 0.877 336 L CB -0.030 42.058 42.059 0.047 0.000 1.009 336 L HN 0.019 nan 8.230 nan 0.000 0.447 337 K N -0.023 120.400 120.400 0.037 0.000 3.117 337 K HA -0.191 4.129 4.320 -0.001 0.000 0.269 337 K C -0.008 176.628 176.600 0.061 0.000 1.098 337 K CA 0.500 56.812 56.287 0.042 0.000 0.785 337 K CB -1.465 31.060 32.500 0.041 0.000 1.242 337 K HN 0.303 nan 8.250 nan 0.000 0.491 338 M N 0.468 120.110 119.600 0.069 0.000 3.586 338 M HA 0.051 4.531 4.480 -0.001 0.000 0.225 338 M C 1.648 177.996 176.300 0.080 0.000 1.428 338 M CA 0.343 55.709 55.300 0.111 0.000 1.613 338 M CB 0.307 33.025 32.600 0.196 0.000 1.063 338 M HN 0.410 nan 8.290 nan 0.000 0.593 339 G N 0.424 109.263 108.800 0.065 0.000 2.421 339 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.217 339 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.217 339 G C 1.497 176.420 174.900 0.040 0.000 1.143 339 G CA 0.927 46.051 45.100 0.040 0.000 0.784 339 G HN 0.654 nan 8.290 nan 0.000 0.541 340 A N 0.315 123.180 122.820 0.074 0.000 1.873 340 A HA -0.012 4.308 4.320 -0.001 0.000 0.215 340 A C 2.216 179.832 177.584 0.053 0.000 1.186 340 A CA 1.694 53.770 52.037 0.065 0.000 0.616 340 A CB -0.748 18.291 19.000 0.064 0.000 0.823 340 A HN 0.415 nan 8.150 nan 0.000 0.442 341 Y N 0.656 120.931 120.300 -0.041 0.000 2.145 341 Y HA -0.128 4.422 4.550 -0.000 0.000 0.286 341 Y C 1.888 177.749 175.900 -0.065 0.000 1.145 341 Y CA 1.627 59.703 58.100 -0.039 0.000 1.148 341 Y CB -0.736 37.742 38.460 0.030 0.000 0.981 341 Y HN 0.194 nan 8.280 nan 0.000 0.507 342 L N -0.752 120.332 121.223 -0.232 0.000 2.131 342 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 342 L C 2.556 179.285 176.870 -0.235 0.000 1.092 342 L CA 1.389 56.035 54.840 -0.324 0.000 0.759 342 L CB -0.639 41.297 42.059 -0.206 0.000 0.903 342 L HN 0.126 nan 8.230 nan 0.000 0.435 343 S N -0.651 114.926 115.700 -0.204 0.000 2.382 343 S HA -0.144 4.326 4.470 -0.001 0.000 0.228 343 S C 2.008 176.239 174.600 -0.616 0.000 1.027 343 S CA 1.139 59.170 58.200 -0.282 0.000 0.991 343 S CB -0.109 62.971 63.200 -0.199 0.000 0.823 343 S HN 0.179 nan 8.310 nan 0.000 0.469 344 V N 1.260 120.796 119.914 -0.631 0.000 2.358 344 V HA -0.108 4.011 4.120 -0.001 0.000 0.246 344 V C 2.486 178.411 176.094 -0.282 0.000 1.047 344 V CA 1.881 63.792 62.300 -0.649 0.000 1.035 344 V CB -1.227 30.429 31.823 -0.277 0.000 0.658 344 V HN 0.585 nan 8.190 nan 0.000 0.452 345 G N -0.941 107.741 108.800 -0.197 0.000 2.650 345 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.214 345 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.214 345 G C 1.550 176.410 174.900 -0.067 0.000 1.136 345 G CA 0.187 45.228 45.100 -0.098 0.000 0.789 345 G HN 0.442 nan 8.290 nan 0.000 0.536 346 K N 0.126 120.473 120.400 -0.088 0.000 2.113 346 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 346 K C 2.502 179.113 176.600 0.017 0.000 1.047 346 K CA 1.168 57.438 56.287 -0.028 0.000 0.928 346 K CB -0.211 32.290 32.500 0.002 0.000 0.716 346 K HN 0.278 nan 8.250 nan 0.000 0.446 347 G N 0.176 109.007 108.800 0.051 0.000 2.920 347 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.208 347 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.208 347 G C 0.317 175.236 174.900 0.031 0.000 1.159 347 G CA -0.113 45.026 45.100 0.066 0.000 0.784 347 G HN 0.179 nan 8.290 nan 0.000 0.535 348 S N -0.062 115.652 115.700 0.023 0.000 2.616 348 S HA 0.371 4.841 4.470 -0.001 0.000 0.277 348 S C 1.640 176.197 174.600 -0.072 0.000 1.234 348 S CA -0.542 57.669 58.200 0.018 0.000 1.028 348 S CB 0.920 64.184 63.200 0.107 0.000 0.988 348 S HN 0.288 nan 8.310 nan 0.000 0.522 349 M N 2.660 122.124 119.600 -0.227 0.000 2.562 349 M HA 0.226 4.706 4.480 -0.001 0.000 0.257 349 M C -0.947 175.090 176.300 -0.439 0.000 1.099 349 M CA 0.494 55.570 55.300 -0.374 0.000 1.099 349 M CB -0.359 31.925 32.600 -0.526 0.000 1.427 349 M HN 0.532 nan 8.290 nan 0.000 0.489 350 Y N 1.979 122.281 120.300 0.003 0.000 2.335 350 Y HA 0.546 5.095 4.550 -0.000 0.000 0.339 350 Y C -2.334 173.569 175.900 0.004 0.000 0.987 350 Y CA -2.882 55.223 58.100 0.008 0.000 1.140 350 Y CB 0.195 38.665 38.460 0.017 0.000 1.173 350 Y HN -0.002 nan 8.280 nan 0.000 0.486 351 P HA 0.001 nan 4.420 nan 0.000 0.268 351 P C -0.680 176.665 177.300 0.076 0.000 1.205 351 P CA -0.193 62.948 63.100 0.069 0.000 0.771 351 P CB 0.561 32.297 31.700 0.061 0.000 0.858 352 N N 2.638 121.339 118.700 0.003 0.000 2.353 352 N HA 0.034 4.774 4.740 -0.001 0.000 0.248 352 N C -0.009 175.567 175.510 0.111 0.000 1.240 352 N CA 0.748 53.796 53.050 -0.003 0.000 0.862 352 N CB 0.015 38.305 38.487 -0.330 0.000 1.086 352 N HN 0.180 nan 8.380 nan 0.000 0.453 353 K N 1.909 122.443 120.400 0.223 0.000 2.471 353 K HA 0.323 4.642 4.320 -0.001 0.000 0.252 353 K C -1.258 175.530 176.600 0.314 0.000 0.938 353 K CA -0.534 55.891 56.287 0.230 0.000 0.796 353 K CB 1.516 34.105 32.500 0.147 0.000 1.161 353 K HN 0.411 nan 8.250 nan 0.000 0.425 354 F N 4.024 124.077 119.950 0.172 0.000 2.411 354 F HA 0.473 5.000 4.527 -0.001 0.000 0.352 354 F C -0.159 175.674 175.800 0.054 0.000 1.123 354 F CA -0.993 57.052 58.000 0.074 0.000 1.044 354 F CB 0.630 39.644 39.000 0.024 0.000 1.135 354 F HN 0.386 nan 8.300 nan 0.000 0.461 355 I N 6.183 126.709 120.570 -0.074 0.000 2.342 355 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 355 I C -0.629 175.627 176.117 0.231 0.000 1.010 355 I CA -0.316 61.047 61.300 0.106 0.000 1.308 355 I CB 0.947 38.964 38.000 0.029 0.000 1.400 355 I HN 0.610 nan 8.210 nan 0.000 0.488 356 H N 7.241 126.494 119.070 0.304 0.000 2.991 356 H HA 0.513 5.068 4.556 -0.001 0.000 0.304 356 H C -1.333 174.226 175.328 0.386 0.000 1.040 356 H CA -0.714 55.565 56.048 0.384 0.000 1.410 356 H CB 0.845 30.875 29.762 0.446 0.000 1.529 356 H HN 0.477 nan 8.280 nan 0.000 0.509 357 L N 4.063 125.699 121.223 0.688 0.000 2.334 357 L HA 0.490 4.830 4.340 -0.001 0.000 0.275 357 L C -0.206 177.099 176.870 0.724 0.000 1.036 357 L CA -0.705 54.489 54.840 0.590 0.000 0.807 357 L CB 2.059 44.379 42.059 0.434 0.000 1.231 357 L HN 0.594 nan 8.230 nan 0.000 0.438 358 T N 0.650 115.501 114.554 0.495 0.000 2.879 358 T HA 0.336 4.686 4.350 -0.001 0.000 0.290 358 T C -1.310 173.588 174.700 0.331 0.000 0.993 358 T CA -0.466 61.833 62.100 0.332 0.000 0.975 358 T CB 1.313 70.274 68.868 0.155 0.000 0.981 358 T HN 0.358 nan 8.240 nan 0.000 0.439 359 Y N 2.756 123.192 120.300 0.227 0.000 2.335 359 Y HA 0.651 5.201 4.550 -0.001 0.000 0.338 359 Y C -0.300 175.618 175.900 0.029 0.000 0.977 359 Y CA -0.792 57.408 58.100 0.167 0.000 1.114 359 Y CB 0.972 39.607 38.460 0.292 0.000 1.182 359 Y HN 0.481 nan 8.280 nan 0.000 0.463 360 K N 4.089 124.125 120.400 -0.607 0.000 2.324 360 K HA 0.507 4.826 4.320 -0.001 0.000 0.253 360 K C -0.692 175.491 176.600 -0.696 0.000 0.932 360 K CA -0.668 55.343 56.287 -0.459 0.000 0.799 360 K CB 1.478 33.840 32.500 -0.229 0.000 1.154 360 K HN 0.759 nan 8.250 nan 0.000 0.425 361 S N 1.914 117.390 115.700 -0.374 0.000 2.593 361 S HA 0.121 4.591 4.470 -0.001 0.000 0.269 361 S C 1.393 175.904 174.600 -0.149 0.000 1.334 361 S CA -0.027 58.048 58.200 -0.209 0.000 1.015 361 S CB 1.466 64.674 63.200 0.013 0.000 0.912 361 S HN 0.737 nan 8.310 nan 0.000 0.541 362 K N 1.721 122.071 120.400 -0.082 0.000 2.025 362 K HA 0.098 4.418 4.320 -0.001 0.000 0.207 362 K C 1.289 177.868 176.600 -0.035 0.000 1.049 362 K CA 1.377 57.632 56.287 -0.055 0.000 0.933 362 K CB -1.341 31.144 32.500 -0.025 0.000 0.714 362 K HN 0.779 nan 8.250 nan 0.000 0.438 363 G N 0.055 108.844 108.800 -0.018 0.000 2.486 363 G HA2 0.228 4.188 3.960 -0.001 0.000 0.272 363 G HA3 0.228 4.188 3.960 -0.001 0.000 0.272 363 G C -0.550 174.341 174.900 -0.014 0.000 1.426 363 G CA 0.210 45.304 45.100 -0.011 0.000 1.058 363 G HN 0.365 nan 8.290 nan 0.000 0.531 364 D N -1.537 118.858 120.400 -0.009 0.000 2.424 364 D HA 0.305 4.945 4.640 -0.001 0.000 0.244 364 D C 0.283 176.579 176.300 -0.007 0.000 1.134 364 D CA -0.190 53.804 54.000 -0.009 0.000 0.881 364 D CB 1.528 42.324 40.800 -0.007 0.000 1.191 364 D HN 0.237 nan 8.370 nan 0.000 0.445 365 V N 3.899 123.808 119.914 -0.009 0.000 2.432 365 V HA 0.209 4.329 4.120 -0.001 0.000 0.271 365 V C 1.190 177.281 176.094 -0.005 0.000 1.046 365 V CA 0.162 62.459 62.300 -0.004 0.000 0.945 365 V CB 1.302 33.121 31.823 -0.006 0.000 0.992 365 V HN 0.598 nan 8.190 nan 0.000 0.471 366 K N 2.797 123.195 120.400 -0.002 0.000 2.367 366 K HA 0.260 4.580 4.320 -0.001 0.000 0.195 366 K C 0.220 176.808 176.600 -0.019 0.000 1.060 366 K CA -0.085 56.197 56.287 -0.009 0.000 1.022 366 K CB 0.540 33.037 32.500 -0.005 0.000 0.894 366 K HN 0.264 nan 8.250 nan 0.000 0.540 367 K N 1.580 121.973 120.400 -0.013 0.000 2.513 367 K HA 0.296 4.616 4.320 -0.001 0.000 0.251 367 K C -1.718 174.881 176.600 -0.002 0.000 0.939 367 K CA -0.344 55.927 56.287 -0.026 0.000 0.793 367 K CB 1.550 34.049 32.500 -0.001 0.000 1.241 367 K HN -0.189 nan 8.250 nan 0.000 0.431 368 K N 3.864 124.256 120.400 -0.014 0.000 2.274 368 K HA 0.574 4.894 4.320 -0.001 0.000 0.262 368 K C -0.535 176.118 176.600 0.089 0.000 0.961 368 K CA -0.586 55.732 56.287 0.052 0.000 0.833 368 K CB 1.445 33.987 32.500 0.070 0.000 1.102 368 K HN 0.455 nan 8.250 nan 0.000 0.436 369 I N 1.948 122.605 120.570 0.145 0.000 2.498 369 I HA 0.376 4.545 4.170 -0.001 0.000 0.290 369 I C -0.601 175.629 176.117 0.187 0.000 1.032 369 I CA -0.921 60.506 61.300 0.211 0.000 1.073 369 I CB 2.127 40.269 38.000 0.237 0.000 1.251 369 I HN 0.586 nan 8.210 nan 0.000 0.426 370 A N 7.647 130.589 122.820 0.204 0.000 2.271 370 A HA 0.773 5.093 4.320 -0.001 0.000 0.317 370 A C -0.731 176.931 177.584 0.130 0.000 1.245 370 A CA -0.433 51.702 52.037 0.163 0.000 0.857 370 A CB 0.459 19.548 19.000 0.149 0.000 1.175 370 A HN 0.692 nan 8.150 nan 0.000 0.512 371 L N 3.598 124.850 121.223 0.049 0.000 2.265 371 L HA 0.460 4.800 4.340 -0.001 0.000 0.289 371 L C -0.795 176.134 176.870 0.098 0.000 1.033 371 L CA -0.721 54.162 54.840 0.072 0.000 0.814 371 L CB 1.498 43.589 42.059 0.054 0.000 1.203 371 L HN 0.404 nan 8.230 nan 0.000 0.423 372 V N 2.447 122.423 119.914 0.103 0.000 2.384 372 V HA 0.597 4.716 4.120 -0.001 0.000 0.287 372 V C 0.550 176.676 176.094 0.054 0.000 1.020 372 V CA -0.496 61.847 62.300 0.071 0.000 0.850 372 V CB 1.529 33.415 31.823 0.105 0.000 0.987 372 V HN 0.844 nan 8.190 nan 0.000 0.436 373 G N 3.095 111.896 108.800 0.002 0.000 2.379 373 G HA2 0.490 4.450 3.960 -0.001 0.000 0.327 373 G HA3 0.490 4.450 3.960 -0.001 0.000 0.327 373 G C -0.565 174.297 174.900 -0.063 0.000 1.145 373 G CA -0.719 44.376 45.100 -0.008 0.000 0.905 373 G HN 0.676 nan 8.290 nan 0.000 0.466 374 K N 1.097 121.471 120.400 -0.043 0.000 2.416 374 K HA 0.346 4.665 4.320 -0.001 0.000 0.283 374 K C 0.538 177.078 176.600 -0.099 0.000 1.037 374 K CA 0.025 56.268 56.287 -0.074 0.000 0.995 374 K CB 0.439 32.911 32.500 -0.048 0.000 0.938 374 K HN 0.466 nan 8.250 nan 0.000 0.475 375 G N 6.107 114.839 108.800 -0.113 0.000 4.876 375 G HA2 0.259 4.219 3.960 -0.001 0.000 0.304 375 G HA3 0.259 4.219 3.960 -0.001 0.000 0.304 375 G C -0.609 174.259 174.900 -0.053 0.000 1.396 375 G CA -0.474 44.569 45.100 -0.095 0.000 0.978 375 G HN 0.471 nan 8.290 nan 0.000 0.565 376 I N 2.824 123.362 120.570 -0.052 0.000 2.291 376 I HA 0.151 4.321 4.170 -0.001 0.000 0.292 376 I C 1.827 177.940 176.117 -0.006 0.000 1.064 376 I CA -0.280 61.008 61.300 -0.019 0.000 1.269 376 I CB 0.484 38.458 38.000 -0.042 0.000 1.418 376 I HN 0.334 nan 8.210 nan 0.000 0.485 377 T N 3.211 117.787 114.554 0.036 0.000 2.942 377 T HA -0.007 4.342 4.350 -0.001 0.000 0.265 377 T C 0.334 175.139 174.700 0.175 0.000 1.062 377 T CA 0.739 62.873 62.100 0.057 0.000 1.139 377 T CB 0.069 68.943 68.868 0.009 0.000 0.883 377 T HN 0.273 nan 8.240 nan 0.000 0.468 378 F N 0.950 120.904 119.950 0.007 0.000 2.591 378 F HA 0.553 5.080 4.527 -0.001 0.000 0.309 378 F C -2.133 173.686 175.800 0.032 0.000 1.098 378 F CA -1.824 56.188 58.000 0.020 0.000 0.937 378 F CB 2.241 41.255 39.000 0.023 0.000 1.250 378 F HN -0.114 nan 8.300 nan 0.000 0.447 379 D N 2.319 122.185 120.400 -0.890 0.000 2.464 379 D HA 0.214 4.853 4.640 -0.001 0.000 0.243 379 D C 0.470 176.263 176.300 -0.844 0.000 1.104 379 D CA 0.095 53.740 54.000 -0.591 0.000 0.883 379 D CB 1.316 41.939 40.800 -0.294 0.000 1.050 379 D HN 0.474 nan 8.370 nan 0.000 0.524 380 S N 2.059 117.453 115.700 -0.510 0.000 2.496 380 S HA 0.222 4.691 4.470 -0.001 0.000 0.224 380 S C 1.699 176.230 174.600 -0.116 0.000 0.996 380 S CA 0.773 58.852 58.200 -0.203 0.000 0.927 380 S CB 0.152 63.426 63.200 0.124 0.000 0.774 380 S HN 0.747 nan 8.310 nan 0.000 0.524 381 G N 0.428 109.168 108.800 -0.100 0.000 2.254 381 G HA2 0.192 4.151 3.960 -0.001 0.000 0.225 381 G HA3 0.192 4.151 3.960 -0.001 0.000 0.225 381 G C 1.213 176.114 174.900 0.002 0.000 1.003 381 G CA 0.283 45.358 45.100 -0.043 0.000 0.622 381 G HN 1.828 nan 8.290 nan 0.000 0.507 382 G N -0.700 108.101 108.800 0.000 0.000 2.553 382 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.242 382 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.242 382 G C 0.517 175.358 174.900 -0.098 0.000 1.277 382 G CA 0.546 45.650 45.100 0.006 0.000 0.910 382 G HN 1.064 nan 8.290 nan 0.000 0.576 383 Y N 1.259 121.543 120.300 -0.027 0.000 2.256 383 Y HA -0.073 4.476 4.550 -0.001 0.000 0.288 383 Y C 2.415 178.284 175.900 -0.052 0.000 1.155 383 Y CA 2.056 60.129 58.100 -0.045 0.000 1.203 383 Y CB -0.269 38.148 38.460 -0.072 0.000 0.980 383 Y HN 0.427 nan 8.280 nan 0.000 0.530 384 N N 1.099 119.829 118.700 0.050 0.000 3.210 384 N HA 0.109 4.848 4.740 -0.001 0.000 0.314 384 N C -0.708 174.798 175.510 -0.007 0.000 1.291 384 N CA -0.213 52.842 53.050 0.009 0.000 1.202 384 N CB -0.293 38.182 38.487 -0.019 0.000 1.475 384 N HN 0.094 nan 8.380 nan 0.000 0.554 385 L N 0.800 122.015 121.223 -0.014 0.000 2.543 385 L HA -0.077 4.262 4.340 -0.001 0.000 0.285 385 L C 0.252 177.111 176.870 -0.018 0.000 1.236 385 L CA 0.444 55.268 54.840 -0.027 0.000 0.871 385 L CB 0.412 42.453 42.059 -0.032 0.000 1.121 385 L HN 0.254 nan 8.230 nan 0.000 0.501 386 K N 5.379 125.765 120.400 -0.023 0.000 2.095 386 K HA 0.204 4.523 4.320 -0.001 0.000 0.258 386 K C 0.451 177.046 176.600 -0.008 0.000 1.120 386 K CA 0.565 56.840 56.287 -0.020 0.000 1.026 386 K CB 0.042 32.519 32.500 -0.039 0.000 1.256 386 K HN 0.771 nan 8.250 nan 0.000 0.360 387 A N 1.769 124.586 122.820 -0.005 0.000 2.312 387 A HA 0.275 4.595 4.320 -0.001 0.000 0.215 387 A C 0.793 178.376 177.584 -0.002 0.000 1.256 387 A CA -0.091 51.945 52.037 -0.002 0.000 0.966 387 A CB 0.495 19.494 19.000 -0.001 0.000 1.053 387 A HN 0.578 nan 8.150 nan 0.000 0.510 388 A N 1.343 124.162 122.820 -0.003 0.000 2.445 388 A HA 0.527 4.847 4.320 -0.001 0.000 0.242 388 A C -2.426 175.157 177.584 -0.001 0.000 1.075 388 A CA -0.878 51.158 52.037 -0.002 0.000 0.777 388 A CB -0.590 18.409 19.000 -0.002 0.000 1.013 388 A HN 0.205 nan 8.150 nan 0.000 0.493 389 P HA 0.263 nan 4.420 nan 0.000 0.265 389 P C 0.999 178.300 177.300 0.002 0.000 1.193 389 P CA 1.747 64.846 63.100 -0.001 0.000 0.765 389 P CB 0.576 32.276 31.700 -0.000 0.000 0.823 390 G N 2.413 111.209 108.800 -0.006 0.000 2.184 390 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.264 390 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.264 390 G C 1.146 176.043 174.900 -0.005 0.000 0.975 390 G CA 0.632 45.726 45.100 -0.010 0.000 0.642 390 G HN 0.613 nan 8.290 nan 0.000 0.536 391 S N -0.570 115.128 115.700 -0.004 0.000 2.481 391 S HA 0.242 4.712 4.470 -0.001 0.000 0.231 391 S C 1.488 176.074 174.600 -0.024 0.000 0.996 391 S CA 1.206 59.403 58.200 -0.004 0.000 0.942 391 S CB -0.304 62.892 63.200 -0.006 0.000 0.768 391 S HN 1.264 nan 8.310 nan 0.000 0.520 392 M N 0.095 119.674 119.600 -0.035 0.000 2.249 392 M HA -0.169 4.311 4.480 -0.001 0.000 0.198 392 M C 0.686 176.940 176.300 -0.076 0.000 0.394 392 M CA 0.292 55.553 55.300 -0.064 0.000 0.427 392 M CB -1.521 31.026 32.600 -0.088 0.000 1.307 392 M HN 0.547 nan 8.290 nan 0.000 0.924 393 I N 1.407 121.956 120.570 -0.036 0.000 2.315 393 I HA -0.295 3.874 4.170 -0.001 0.000 0.251 393 I C 2.113 178.264 176.117 0.057 0.000 1.125 393 I CA 2.485 63.780 61.300 -0.009 0.000 1.392 393 I CB -0.028 38.000 38.000 0.047 0.000 1.065 393 I HN 0.615 nan 8.210 nan 0.000 0.424 394 D N 0.401 120.808 120.400 0.011 0.000 2.348 394 D HA -0.205 4.434 4.640 -0.001 0.000 0.216 394 D C 1.950 178.194 176.300 -0.093 0.000 0.970 394 D CA 0.655 54.659 54.000 0.006 0.000 0.889 394 D CB -0.296 40.483 40.800 -0.034 0.000 0.912 394 D HN 0.416 nan 8.370 nan 0.000 0.524 395 L N -0.358 120.736 121.223 -0.215 0.000 2.529 395 L HA 0.140 4.480 4.340 -0.001 0.000 0.223 395 L C 1.824 178.522 176.870 -0.287 0.000 1.113 395 L CA 0.325 54.859 54.840 -0.509 0.000 0.861 395 L CB -0.118 41.482 42.059 -0.764 0.000 1.012 395 L HN -0.197 nan 8.230 nan 0.000 0.461 396 M N 0.046 119.622 119.600 -0.040 0.000 2.686 396 M HA -0.081 4.399 4.480 -0.001 0.000 0.246 396 M C 1.810 178.204 176.300 0.156 0.000 1.096 396 M CA 0.744 56.054 55.300 0.016 0.000 1.076 396 M CB -0.922 31.436 32.600 -0.403 0.000 1.504 396 M HN 0.389 nan 8.290 nan 0.000 0.524 397 K N 0.357 120.922 120.400 0.275 0.000 2.360 397 K HA -0.158 4.162 4.320 -0.001 0.000 0.201 397 K C 1.508 178.222 176.600 0.191 0.000 1.046 397 K CA 1.179 57.611 56.287 0.241 0.000 0.945 397 K CB -0.893 31.686 32.500 0.131 0.000 0.750 397 K HN 0.469 nan 8.250 nan 0.000 0.464 398 F N 0.290 120.196 119.950 -0.073 0.000 2.797 398 F HA 0.223 4.750 4.527 -0.000 0.000 0.302 398 F C 0.812 176.602 175.800 -0.018 0.000 1.130 398 F CA -0.503 57.477 58.000 -0.033 0.000 1.387 398 F CB 0.147 39.099 39.000 -0.080 0.000 1.107 398 F HN -0.139 nan 8.300 nan 0.000 0.577 399 D N 1.797 122.063 120.400 -0.223 0.000 2.363 399 D HA -0.030 4.610 4.640 -0.001 0.000 0.226 399 D C 1.349 177.506 176.300 -0.238 0.000 1.020 399 D CA 0.704 54.481 54.000 -0.373 0.000 0.892 399 D CB 0.028 40.729 40.800 -0.165 0.000 0.900 399 D HN 0.476 nan 8.370 nan 0.000 0.531 400 M N -2.356 117.146 119.600 -0.164 0.000 2.475 400 M HA 0.385 4.865 4.480 -0.001 0.000 0.283 400 M C 1.451 177.680 176.300 -0.119 0.000 1.165 400 M CA -0.227 55.003 55.300 -0.117 0.000 0.976 400 M CB 0.102 32.663 32.600 -0.066 0.000 1.428 400 M HN -0.323 nan 8.290 nan 0.000 0.495 401 S N 1.694 117.289 115.700 -0.175 0.000 2.387 401 S HA -0.099 4.371 4.470 -0.001 0.000 0.230 401 S C 2.034 176.595 174.600 -0.066 0.000 1.035 401 S CA 1.901 60.036 58.200 -0.109 0.000 1.014 401 S CB -0.914 62.201 63.200 -0.142 0.000 0.836 401 S HN 0.787 nan 8.310 nan 0.000 0.466 402 G N 0.157 108.907 108.800 -0.083 0.000 2.421 402 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.216 402 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.216 402 G C 1.763 176.655 174.900 -0.014 0.000 1.171 402 G CA 1.086 46.168 45.100 -0.029 0.000 0.775 402 G HN 0.607 nan 8.290 nan 0.000 0.543 403 C N 1.037 120.311 119.300 -0.042 0.000 2.413 403 C HA 0.131 4.590 4.460 -0.001 0.000 0.276 403 C C 3.445 178.430 174.990 -0.009 0.000 1.236 403 C CA 1.714 60.712 59.018 -0.032 0.000 1.735 403 C CB -1.131 26.572 27.740 -0.063 0.000 2.031 403 C HN 0.560 nan 8.230 nan 0.000 0.474 404 A N 0.569 123.367 122.820 -0.036 0.000 1.883 404 A HA 0.026 4.346 4.320 -0.001 0.000 0.217 404 A C 2.532 180.114 177.584 -0.003 0.000 1.186 404 A CA 2.600 54.606 52.037 -0.051 0.000 0.624 404 A CB -1.334 17.611 19.000 -0.092 0.000 0.822 404 A HN 0.938 nan 8.150 nan 0.000 0.444 405 A N -0.723 122.104 122.820 0.011 0.000 1.883 405 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 405 A C 2.270 179.895 177.584 0.069 0.000 1.186 405 A CA 1.968 54.024 52.037 0.031 0.000 0.624 405 A CB -1.022 18.008 19.000 0.050 0.000 0.822 405 A HN 0.429 nan 8.150 nan 0.000 0.444 406 V N 0.036 120.009 119.914 0.099 0.000 2.295 406 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 406 V C 2.582 178.778 176.094 0.169 0.000 1.049 406 V CA 1.966 64.382 62.300 0.194 0.000 1.024 406 V CB -0.711 31.233 31.823 0.202 0.000 0.648 406 V HN 0.573 nan 8.190 nan 0.000 0.447 407 L N 0.216 121.503 121.223 0.108 0.000 2.046 407 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 407 L C 2.660 179.591 176.870 0.102 0.000 1.077 407 L CA 1.737 56.632 54.840 0.092 0.000 0.747 407 L CB -1.207 40.975 42.059 0.204 0.000 0.896 407 L HN 0.474 nan 8.230 nan 0.000 0.432 408 G N -0.825 108.070 108.800 0.159 0.000 2.440 408 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.218 408 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.218 408 G C 1.835 176.778 174.900 0.073 0.000 1.154 408 G CA 0.893 46.072 45.100 0.132 0.000 0.767 408 G HN 0.489 nan 8.290 nan 0.000 0.552 409 C N 1.015 120.347 119.300 0.052 0.000 2.429 409 C HA 0.176 4.636 4.460 -0.001 0.000 0.277 409 C C 3.433 178.412 174.990 -0.018 0.000 1.262 409 C CA 1.593 60.654 59.018 0.072 0.000 1.733 409 C CB -1.127 26.734 27.740 0.201 0.000 2.010 409 C HN 0.565 nan 8.230 nan 0.000 0.483 410 A N -0.804 121.806 122.820 -0.349 0.000 1.917 410 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 410 A C 2.052 179.403 177.584 -0.388 0.000 1.182 410 A CA 2.078 53.537 52.037 -0.963 0.000 0.633 410 A CB -1.293 16.933 19.000 -1.290 0.000 0.819 410 A HN 0.863 nan 8.150 nan 0.000 0.448 411 Y N 0.324 120.461 120.300 -0.272 0.000 2.097 411 Y HA -0.317 4.232 4.550 -0.000 0.000 0.282 411 Y C 2.603 178.468 175.900 -0.058 0.000 1.152 411 Y CA 1.726 59.733 58.100 -0.155 0.000 1.136 411 Y CB -0.917 37.464 38.460 -0.132 0.000 0.975 411 Y HN 0.387 nan 8.280 nan 0.000 0.498 412 C N -0.666 118.588 119.300 -0.077 0.000 2.413 412 C HA -0.192 4.268 4.460 -0.001 0.000 0.277 412 C C 2.812 177.707 174.990 -0.159 0.000 1.228 412 C CA 1.188 60.160 59.018 -0.076 0.000 1.731 412 C CB -1.398 26.399 27.740 0.094 0.000 2.042 412 C HN 0.527 nan 8.230 nan 0.000 0.468 413 V N 1.421 121.249 119.914 -0.143 0.000 2.332 413 V HA -0.132 3.987 4.120 -0.001 0.000 0.248 413 V C 2.659 178.492 176.094 -0.434 0.000 1.055 413 V CA 2.457 64.606 62.300 -0.252 0.000 1.038 413 V CB -1.510 30.239 31.823 -0.124 0.000 0.651 413 V HN 0.695 nan 8.190 nan 0.000 0.450 414 G N -1.047 107.552 108.800 -0.335 0.000 2.443 414 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.219 414 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.219 414 G C 1.642 176.424 174.900 -0.195 0.000 1.131 414 G CA 1.459 46.442 45.100 -0.195 0.000 0.775 414 G HN 0.501 nan 8.290 nan 0.000 0.547 415 T N 0.840 115.191 114.554 -0.339 0.000 2.901 415 T HA 0.114 4.464 4.350 -0.001 0.000 0.252 415 T C 2.320 176.929 174.700 -0.151 0.000 1.035 415 T CA 0.307 62.226 62.100 -0.302 0.000 1.142 415 T CB -0.101 68.442 68.868 -0.541 0.000 0.869 415 T HN 0.119 nan 8.240 nan 0.000 0.442 416 L N 0.446 121.586 121.223 -0.137 0.000 2.395 416 L HA 0.159 4.498 4.340 -0.001 0.000 0.218 416 L C 0.446 177.286 176.870 -0.050 0.000 1.130 416 L CA 0.421 55.223 54.840 -0.063 0.000 0.826 416 L CB -0.458 41.590 42.059 -0.018 0.000 0.941 416 L HN 0.255 nan 8.230 nan 0.000 0.451 417 K N 0.053 120.396 120.400 -0.094 0.000 3.689 417 K HA -0.150 4.169 4.320 -0.001 0.000 0.276 417 K C -2.166 174.489 176.600 0.091 0.000 0.932 417 K CA -0.276 56.034 56.287 0.039 0.000 0.758 417 K CB -1.438 31.148 32.500 0.143 0.000 1.500 417 K HN 0.269 nan 8.250 nan 0.000 0.448 418 P HA -0.001 nan 4.420 nan 0.000 0.270 418 P C -0.196 177.208 177.300 0.173 0.000 1.223 418 P CA 0.295 63.428 63.100 0.057 0.000 0.785 418 P CB 0.704 32.401 31.700 -0.005 0.000 0.923 419 E N 0.586 120.850 120.200 0.106 0.000 2.232 419 E HA 0.207 4.557 4.350 -0.001 0.000 0.265 419 E C 0.284 176.929 176.600 0.074 0.000 1.001 419 E CA -0.724 55.733 56.400 0.095 0.000 0.870 419 E CB 0.383 30.115 29.700 0.052 0.000 1.175 419 E HN 0.346 nan 8.360 nan 0.000 0.407 420 N N -1.119 117.613 118.700 0.053 0.000 2.753 420 N HA -0.170 4.570 4.740 -0.001 0.000 0.251 420 N C -0.686 174.847 175.510 0.039 0.000 1.097 420 N CA 1.239 54.307 53.050 0.031 0.000 0.786 420 N CB -1.872 36.626 38.487 0.018 0.000 1.137 420 N HN 0.283 nan 8.380 nan 0.000 0.566 421 V N -2.707 117.254 119.914 0.080 0.000 2.680 421 V HA 0.686 4.806 4.120 -0.001 0.000 0.309 421 V C 0.147 176.300 176.094 0.098 0.000 1.052 421 V CA -0.950 61.402 62.300 0.087 0.000 0.908 421 V CB 2.895 34.777 31.823 0.099 0.000 1.001 421 V HN 0.148 nan 8.190 nan 0.000 0.431 422 E N 2.978 123.207 120.200 0.049 0.000 2.165 422 E HA 0.693 5.042 4.350 -0.001 0.000 0.266 422 E C -1.540 175.035 176.600 -0.043 0.000 0.889 422 E CA -0.753 55.643 56.400 -0.007 0.000 0.756 422 E CB 1.724 31.411 29.700 -0.023 0.000 1.131 422 E HN 0.802 nan 8.360 nan 0.000 0.411 423 I N 4.003 124.522 120.570 -0.086 0.000 2.465 423 I HA 0.277 4.447 4.170 -0.001 0.000 0.291 423 I C -0.440 175.375 176.117 -0.504 0.000 1.014 423 I CA -0.772 60.367 61.300 -0.268 0.000 1.093 423 I CB 1.609 39.411 38.000 -0.331 0.000 1.267 423 I HN 0.463 nan 8.210 nan 0.000 0.431 424 H N 6.157 125.095 119.070 -0.220 0.000 2.511 424 H HA 0.390 4.946 4.556 -0.001 0.000 0.328 424 H C -1.240 173.946 175.328 -0.237 0.000 1.044 424 H CA -0.481 55.540 56.048 -0.046 0.000 1.212 424 H CB 1.269 31.077 29.762 0.078 0.000 1.428 424 H HN 0.333 nan 8.280 nan 0.000 0.483 425 F N 3.883 124.012 119.950 0.298 0.000 2.385 425 F HA 0.332 4.859 4.527 -0.001 0.000 0.360 425 F C 0.138 176.027 175.800 0.149 0.000 1.122 425 F CA -0.571 57.547 58.000 0.196 0.000 1.090 425 F CB 0.901 40.007 39.000 0.176 0.000 1.150 425 F HN 0.174 nan 8.300 nan 0.000 0.472 426 L N 2.750 124.075 121.223 0.169 0.000 2.365 426 L HA 0.695 5.034 4.340 -0.001 0.000 0.273 426 L C -0.262 176.480 176.870 -0.213 0.000 1.000 426 L CA -0.686 54.130 54.840 -0.040 0.000 0.819 426 L CB 2.186 44.239 42.059 -0.010 0.000 1.284 426 L HN 0.537 nan 8.230 nan 0.000 0.418 427 S N 1.627 117.020 115.700 -0.510 0.000 2.614 427 S HA 0.682 5.152 4.470 -0.001 0.000 0.275 427 S C -0.687 173.306 174.600 -1.011 0.000 1.161 427 S CA -0.469 57.390 58.200 -0.569 0.000 0.969 427 S CB 1.652 64.693 63.200 -0.266 0.000 1.059 427 S HN 0.690 nan 8.310 nan 0.000 0.482 428 A N 4.665 126.853 122.820 -1.053 0.000 2.539 428 A HA 0.574 4.894 4.320 -0.001 0.000 0.306 428 A C -0.161 177.093 177.584 -0.550 0.000 1.392 428 A CA -0.288 51.035 52.037 -1.189 0.000 1.060 428 A CB -0.350 17.764 19.000 -1.476 0.000 1.134 428 A HN 0.762 nan 8.150 nan 0.000 0.542 429 V N 2.683 122.517 119.914 -0.134 0.000 2.481 429 V HA 0.575 4.694 4.120 -0.001 0.000 0.286 429 V C 0.470 176.717 176.094 0.255 0.000 1.042 429 V CA -0.077 62.250 62.300 0.046 0.000 0.928 429 V CB 0.319 32.149 31.823 0.012 0.000 0.986 429 V HN 1.323 nan 8.190 nan 0.000 0.462 430 C N 2.161 121.567 119.300 0.178 0.000 3.211 430 C HA 0.745 5.204 4.460 -0.001 0.000 0.350 430 C C -1.074 173.986 174.990 0.116 0.000 1.413 430 C CA -0.910 58.206 59.018 0.164 0.000 1.203 430 C CB 1.530 29.382 27.740 0.187 0.000 1.506 430 C HN 0.897 nan 8.230 nan 0.000 0.448 431 E N 0.851 121.126 120.200 0.125 0.000 2.256 431 E HA 0.436 4.786 4.350 -0.001 0.000 0.268 431 E C -1.523 175.151 176.600 0.124 0.000 0.877 431 E CA -0.280 56.212 56.400 0.152 0.000 0.757 431 E CB 1.452 31.299 29.700 0.244 0.000 1.183 431 E HN 0.632 nan 8.360 nan 0.000 0.418 432 N N 5.143 123.905 118.700 0.103 0.000 2.500 432 N HA 0.215 4.954 4.740 -0.001 0.000 0.236 432 N C -1.053 174.525 175.510 0.114 0.000 1.022 432 N CA -0.014 53.089 53.050 0.088 0.000 0.935 432 N CB 0.360 38.877 38.487 0.050 0.000 1.147 432 N HN 0.435 nan 8.380 nan 0.000 0.512 433 M N 1.468 121.139 119.600 0.119 0.000 2.761 433 M HA 0.481 4.961 4.480 -0.001 0.000 0.305 433 M C -0.655 175.654 176.300 0.016 0.000 1.235 433 M CA -1.057 54.301 55.300 0.098 0.000 0.850 433 M CB 1.588 34.248 32.600 0.100 0.000 1.744 433 M HN -0.061 nan 8.290 nan 0.000 0.480 434 V N 0.661 120.535 119.914 -0.066 0.000 2.417 434 V HA 0.725 4.845 4.120 -0.001 0.000 0.291 434 V C -0.167 175.837 176.094 -0.149 0.000 1.024 434 V CA -0.256 61.889 62.300 -0.257 0.000 0.861 434 V CB 1.467 33.070 31.823 -0.368 0.000 0.985 434 V HN 0.971 nan 8.190 nan 0.000 0.436 435 S N 3.216 118.864 115.700 -0.087 0.000 2.611 435 S HA 0.361 4.830 4.470 -0.001 0.000 0.268 435 S C 0.628 175.322 174.600 0.157 0.000 1.156 435 S CA -0.232 57.986 58.200 0.030 0.000 0.817 435 S CB 1.794 65.017 63.200 0.037 0.000 1.122 435 S HN 0.843 nan 8.310 nan 0.000 0.466 436 K N 1.341 121.814 120.400 0.122 0.000 2.360 436 K HA -0.001 4.319 4.320 -0.001 0.000 0.201 436 K C 0.810 177.482 176.600 0.119 0.000 1.046 436 K CA 1.958 58.323 56.287 0.130 0.000 0.945 436 K CB -0.575 31.966 32.500 0.069 0.000 0.750 436 K HN 0.537 nan 8.250 nan 0.000 0.464 437 N N 0.421 119.186 118.700 0.108 0.000 2.299 437 N HA 0.045 4.785 4.740 -0.001 0.000 0.187 437 N C -0.570 175.022 175.510 0.136 0.000 1.099 437 N CA -0.304 52.800 53.050 0.090 0.000 0.867 437 N CB 0.595 39.111 38.487 0.049 0.000 0.974 437 N HN 0.038 nan 8.380 nan 0.000 0.477 438 S N 0.990 116.822 115.700 0.220 0.000 2.576 438 S HA -0.005 4.465 4.470 -0.001 0.000 0.272 438 S C -0.192 174.621 174.600 0.355 0.000 1.352 438 S CA -0.460 57.928 58.200 0.313 0.000 1.021 438 S CB 0.122 63.561 63.200 0.397 0.000 0.887 438 S HN 0.283 nan 8.310 nan 0.000 0.542 439 Y N 0.678 121.048 120.300 0.116 0.000 2.314 439 Y HA 0.661 5.211 4.550 -0.000 0.000 0.334 439 Y C 0.107 176.063 175.900 0.093 0.000 1.266 439 Y CA -1.463 56.680 58.100 0.072 0.000 1.391 439 Y CB 0.166 38.656 38.460 0.049 0.000 1.306 439 Y HN 0.447 nan 8.280 nan 0.000 0.558 440 R N 2.035 122.474 120.500 -0.102 0.000 2.732 440 R HA 0.499 4.839 4.340 -0.001 0.000 0.278 440 R C -2.673 173.448 176.300 -0.298 0.000 0.976 440 R CA -2.221 53.732 56.100 -0.245 0.000 0.963 440 R CB 0.779 30.933 30.300 -0.244 0.000 1.150 440 R HN 0.459 nan 8.270 nan 0.000 0.478 441 P HA -0.020 nan 4.420 nan 0.000 0.265 441 P C 0.529 177.749 177.300 -0.134 0.000 1.193 441 P CA 0.889 63.873 63.100 -0.193 0.000 0.765 441 P CB 0.682 32.304 31.700 -0.130 0.000 0.823 442 G N 2.235 110.980 108.800 -0.091 0.000 2.308 442 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.221 442 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.221 442 G C -0.078 174.802 174.900 -0.033 0.000 1.032 442 G CA -0.249 44.818 45.100 -0.055 0.000 0.623 442 G HN 0.512 nan 8.290 nan 0.000 0.506 443 D N 0.819 121.198 120.400 -0.036 0.000 2.548 443 D HA 0.339 4.979 4.640 -0.001 0.000 0.231 443 D C 0.701 177.035 176.300 0.056 0.000 1.142 443 D CA 0.626 54.637 54.000 0.017 0.000 0.866 443 D CB 0.578 41.418 40.800 0.067 0.000 1.190 443 D HN 0.412 nan 8.370 nan 0.000 0.469 444 I N 3.314 123.920 120.570 0.060 0.000 2.339 444 I HA 0.296 4.466 4.170 -0.001 0.000 0.290 444 I C 0.267 176.443 176.117 0.097 0.000 0.994 444 I CA -0.678 60.673 61.300 0.086 0.000 1.191 444 I CB 0.746 38.792 38.000 0.076 0.000 1.343 444 I HN 0.208 nan 8.210 nan 0.000 0.458 445 I N 2.092 122.737 120.570 0.125 0.000 2.797 445 I HA 0.641 4.811 4.170 -0.001 0.000 0.307 445 I C -0.704 175.489 176.117 0.126 0.000 1.033 445 I CA -0.472 60.900 61.300 0.120 0.000 1.071 445 I CB 2.339 40.420 38.000 0.135 0.000 1.255 445 I HN 0.281 nan 8.210 nan 0.000 0.445 446 T N 3.563 118.181 114.554 0.106 0.000 2.772 446 T HA 0.643 4.993 4.350 -0.001 0.000 0.288 446 T C 0.236 175.009 174.700 0.122 0.000 0.994 446 T CA -0.415 61.753 62.100 0.112 0.000 0.951 446 T CB 1.311 70.228 68.868 0.082 0.000 0.933 446 T HN 0.841 nan 8.240 nan 0.000 0.447 447 A N 2.378 125.300 122.820 0.170 0.000 2.386 447 A HA 0.423 4.743 4.320 -0.001 0.000 0.246 447 A C 1.652 179.323 177.584 0.146 0.000 1.089 447 A CA -0.206 51.937 52.037 0.177 0.000 0.790 447 A CB -0.005 19.186 19.000 0.318 0.000 1.042 447 A HN 0.953 nan 8.150 nan 0.000 0.497 448 S N 0.316 116.094 115.700 0.130 0.000 2.547 448 S HA -0.143 4.327 4.470 -0.001 0.000 0.235 448 S C 0.895 175.548 174.600 0.089 0.000 0.980 448 S CA 1.027 59.287 58.200 0.100 0.000 0.941 448 S CB -0.523 62.735 63.200 0.096 0.000 0.763 448 S HN 0.884 nan 8.310 nan 0.000 0.532 449 N N 0.876 119.647 118.700 0.118 0.000 2.270 449 N HA 0.252 4.992 4.740 -0.001 0.000 0.198 449 N C 1.195 176.725 175.510 0.034 0.000 1.117 449 N CA 0.540 53.628 53.050 0.064 0.000 0.845 449 N CB -0.268 38.251 38.487 0.053 0.000 0.980 449 N HN 0.515 nan 8.380 nan 0.000 0.486 450 G N 0.077 108.911 108.800 0.058 0.000 2.217 450 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.246 450 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.246 450 G C -0.169 174.757 174.900 0.043 0.000 0.990 450 G CA 0.044 45.168 45.100 0.040 0.000 0.627 450 G HN 0.440 nan 8.290 nan 0.000 0.522 451 K N 2.385 122.815 120.400 0.050 0.000 2.379 451 K HA 0.411 4.731 4.320 -0.001 0.000 0.284 451 K C 0.821 177.493 176.600 0.119 0.000 1.044 451 K CA 0.659 56.968 56.287 0.037 0.000 0.974 451 K CB 0.521 32.976 32.500 -0.075 0.000 0.962 451 K HN 0.408 nan 8.250 nan 0.000 0.474 452 T N 0.815 115.427 114.554 0.096 0.000 2.856 452 T HA 0.477 4.827 4.350 -0.001 0.000 0.292 452 T C 0.215 175.015 174.700 0.167 0.000 0.980 452 T CA -0.736 61.439 62.100 0.125 0.000 1.091 452 T CB 0.428 69.355 68.868 0.097 0.000 0.936 452 T HN 0.320 nan 8.240 nan 0.000 0.503 453 I N 2.037 122.729 120.570 0.204 0.000 2.436 453 I HA 0.342 4.512 4.170 -0.001 0.000 0.289 453 I C 0.216 176.446 176.117 0.190 0.000 1.010 453 I CA -0.833 60.622 61.300 0.257 0.000 1.098 453 I CB 2.059 40.276 38.000 0.362 0.000 1.266 453 I HN 0.734 nan 8.210 nan 0.000 0.434 454 E N 5.835 126.136 120.200 0.170 0.000 2.152 454 E HA 0.305 4.655 4.350 -0.001 0.000 0.285 454 E C -1.104 175.551 176.600 0.092 0.000 1.043 454 E CA -0.603 55.871 56.400 0.123 0.000 0.839 454 E CB 1.128 30.901 29.700 0.121 0.000 1.069 454 E HN 0.376 nan 8.360 nan 0.000 0.399 455 V N 5.235 125.189 119.914 0.068 0.000 2.415 455 V HA 0.143 4.262 4.120 -0.001 0.000 0.267 455 V C 1.189 177.265 176.094 -0.029 0.000 1.042 455 V CA 0.627 62.939 62.300 0.021 0.000 1.000 455 V CB 1.071 32.898 31.823 0.005 0.000 1.015 455 V HN 0.945 nan 8.190 nan 0.000 0.478 456 G N 3.879 112.658 108.800 -0.035 0.000 2.662 456 G HA2 0.020 3.980 3.960 -0.001 0.000 0.212 456 G HA3 0.020 3.980 3.960 -0.001 0.000 0.212 456 G C 0.551 175.412 174.900 -0.064 0.000 1.141 456 G CA 0.095 45.172 45.100 -0.039 0.000 0.797 456 G HN 0.593 nan 8.290 nan 0.000 0.531 457 N N -0.267 118.382 118.700 -0.084 0.000 2.578 457 N HA 0.047 4.787 4.740 -0.001 0.000 0.282 457 N C 1.038 176.485 175.510 -0.106 0.000 1.119 457 N CA 0.322 53.320 53.050 -0.087 0.000 0.948 457 N CB 1.310 39.763 38.487 -0.057 0.000 1.546 457 N HN -0.023 nan 8.380 nan 0.000 0.525 458 T N -0.840 113.611 114.554 -0.172 0.000 3.007 458 T HA -0.088 4.262 4.350 -0.001 0.000 0.270 458 T C 1.031 175.758 174.700 0.045 0.000 1.107 458 T CA 1.007 62.980 62.100 -0.212 0.000 1.118 458 T CB 0.094 68.748 68.868 -0.357 0.000 0.889 458 T HN 0.341 nan 8.240 nan 0.000 0.506 459 D N 1.835 122.235 120.400 0.001 0.000 2.347 459 D HA 0.192 4.832 4.640 -0.001 0.000 0.213 459 D C 1.199 177.503 176.300 0.008 0.000 0.985 459 D CA 0.242 54.248 54.000 0.010 0.000 0.879 459 D CB -0.330 40.463 40.800 -0.012 0.000 0.919 459 D HN 0.555 nan 8.370 nan 0.000 0.526 460 A N 1.127 123.945 122.820 -0.003 0.000 3.202 460 A HA 0.120 4.440 4.320 -0.001 0.000 0.258 460 A C 1.403 178.978 177.584 -0.016 0.000 1.572 460 A CA -0.295 51.721 52.037 -0.035 0.000 1.241 460 A CB -0.314 18.633 19.000 -0.089 0.000 1.127 460 A HN 0.175 nan 8.150 nan 0.000 0.648 461 E N 0.252 120.474 120.200 0.036 0.000 2.318 461 E HA -0.028 4.321 4.350 -0.001 0.000 0.193 461 E C 1.507 178.109 176.600 0.003 0.000 0.998 461 E CA 1.156 57.597 56.400 0.067 0.000 0.859 461 E CB -0.812 28.950 29.700 0.103 0.000 0.812 461 E HN 0.377 nan 8.360 nan 0.000 0.492 462 G N 2.998 111.789 108.800 -0.014 0.000 2.459 462 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.217 462 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.217 462 G C 1.888 176.775 174.900 -0.021 0.000 1.183 462 G CA 1.595 46.684 45.100 -0.019 0.000 0.776 462 G HN 0.462 nan 8.290 nan 0.000 0.552 463 R N 0.391 120.865 120.500 -0.044 0.000 2.120 463 R HA 0.090 4.430 4.340 -0.001 0.000 0.234 463 R C 2.361 178.674 176.300 0.023 0.000 1.123 463 R CA 1.170 57.259 56.100 -0.019 0.000 0.975 463 R CB -0.678 29.542 30.300 -0.134 0.000 0.866 463 R HN 0.396 nan 8.270 nan 0.000 0.446 464 L N 1.747 122.945 121.223 -0.043 0.000 2.017 464 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 464 L C 2.950 179.817 176.870 -0.004 0.000 1.073 464 L CA 2.150 56.994 54.840 0.005 0.000 0.745 464 L CB -1.081 40.986 42.059 0.013 0.000 0.894 464 L HN 0.468 nan 8.230 nan 0.000 0.432 465 T N -1.750 112.805 114.554 0.001 0.000 2.777 465 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 465 T C 1.893 176.526 174.700 -0.110 0.000 1.040 465 T CA 0.929 63.017 62.100 -0.019 0.000 1.141 465 T CB -0.582 68.262 68.868 -0.040 0.000 0.868 465 T HN 0.200 nan 8.240 nan 0.000 0.444 466 L N 1.108 122.283 121.223 -0.080 0.000 2.131 466 L HA 0.049 4.388 4.340 -0.001 0.000 0.210 466 L C 3.350 180.150 176.870 -0.117 0.000 1.092 466 L CA 1.039 55.840 54.840 -0.065 0.000 0.759 466 L CB -0.835 41.228 42.059 0.007 0.000 0.903 466 L HN 0.395 nan 8.230 nan 0.000 0.435 467 A N 0.025 122.695 122.820 -0.250 0.000 1.873 467 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 467 A C 2.017 179.398 177.584 -0.338 0.000 1.193 467 A CA 2.232 53.861 52.037 -0.680 0.000 0.629 467 A CB -0.568 17.644 19.000 -1.313 0.000 0.826 467 A HN 0.357 nan 8.150 nan 0.000 0.447 468 D N -0.445 119.864 120.400 -0.151 0.000 2.183 468 D HA 0.042 4.681 4.640 -0.001 0.000 0.203 468 D C 2.247 178.611 176.300 0.108 0.000 0.969 468 D CA 1.247 55.262 54.000 0.024 0.000 0.842 468 D CB -0.298 40.576 40.800 0.123 0.000 0.957 468 D HN 0.416 nan 8.370 nan 0.000 0.484 469 A N 0.794 123.663 122.820 0.082 0.000 1.902 469 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 469 A C 2.388 180.091 177.584 0.199 0.000 1.181 469 A CA 0.866 53.023 52.037 0.200 0.000 0.623 469 A CB -0.722 18.276 19.000 -0.003 0.000 0.818 469 A HN 0.192 nan 8.150 nan 0.000 0.443 470 L N -0.581 120.695 121.223 0.089 0.000 2.046 470 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 470 L C 2.522 179.444 176.870 0.086 0.000 1.077 470 L CA 1.054 55.937 54.840 0.071 0.000 0.747 470 L CB -0.600 41.440 42.059 -0.032 0.000 0.896 470 L HN 0.238 nan 8.230 nan 0.000 0.432 471 V N -0.915 119.061 119.914 0.103 0.000 2.392 471 V HA -0.349 3.771 4.120 -0.001 0.000 0.249 471 V C 2.210 178.356 176.094 0.086 0.000 1.059 471 V CA 1.968 64.328 62.300 0.099 0.000 1.051 471 V CB -0.693 31.208 31.823 0.129 0.000 0.658 471 V HN 0.408 nan 8.190 nan 0.000 0.455 472 Y N 1.156 121.455 120.300 -0.001 0.000 2.163 472 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 472 Y C 2.425 178.302 175.900 -0.039 0.000 1.136 472 Y CA 1.646 59.719 58.100 -0.045 0.000 1.147 472 Y CB -0.491 37.914 38.460 -0.091 0.000 0.987 472 Y HN 0.149 nan 8.280 nan 0.000 0.509 473 A N 0.134 123.069 122.820 0.193 0.000 1.883 473 A HA -0.292 4.028 4.320 -0.001 0.000 0.217 473 A C 2.185 179.753 177.584 -0.027 0.000 1.186 473 A CA 2.106 54.191 52.037 0.081 0.000 0.624 473 A CB -0.966 18.120 19.000 0.143 0.000 0.822 473 A HN 0.660 nan 8.150 nan 0.000 0.444 474 E N -0.256 119.940 120.200 -0.006 0.000 2.150 474 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 474 E C 1.839 178.393 176.600 -0.078 0.000 0.985 474 E CA 1.130 57.515 56.400 -0.025 0.000 0.814 474 E CB -0.098 29.595 29.700 -0.011 0.000 0.752 474 E HN 0.597 nan 8.360 nan 0.000 0.466 475 K N 0.130 120.455 120.400 -0.125 0.000 2.360 475 K HA -0.088 4.232 4.320 -0.001 0.000 0.201 475 K C 1.845 178.320 176.600 -0.209 0.000 1.046 475 K CA 0.649 56.834 56.287 -0.170 0.000 0.945 475 K CB 0.014 32.380 32.500 -0.223 0.000 0.750 475 K HN 0.267 nan 8.250 nan 0.000 0.464 476 L N -0.215 120.860 121.223 -0.246 0.000 2.376 476 L HA 0.009 4.349 4.340 -0.001 0.000 0.219 476 L C 0.951 177.738 176.870 -0.139 0.000 1.133 476 L CA 0.459 55.146 54.840 -0.255 0.000 0.816 476 L CB -0.473 41.343 42.059 -0.405 0.000 0.933 476 L HN 0.348 nan 8.230 nan 0.000 0.449 477 G N 1.393 110.137 108.800 -0.093 0.000 2.324 477 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.292 477 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.292 477 G C 0.081 174.965 174.900 -0.027 0.000 1.079 477 G CA 0.249 45.319 45.100 -0.050 0.000 1.026 477 G HN 0.242 nan 8.290 nan 0.000 0.506 478 V N -3.211 116.695 119.914 -0.014 0.000 3.134 478 V HA 0.716 4.836 4.120 -0.001 0.000 0.313 478 V C 1.064 177.136 176.094 -0.036 0.000 1.069 478 V CA 0.121 62.429 62.300 0.014 0.000 1.048 478 V CB 1.590 33.459 31.823 0.077 0.000 1.119 478 V HN 0.090 nan 8.190 nan 0.000 0.461 479 D N -0.672 119.656 120.400 -0.120 0.000 2.216 479 D HA 0.099 4.738 4.640 -0.001 0.000 0.208 479 D C -0.352 175.713 176.300 -0.391 0.000 0.960 479 D CA 1.705 55.497 54.000 -0.347 0.000 0.861 479 D CB 0.171 40.617 40.800 -0.591 0.000 0.985 479 D HN 0.635 nan 8.370 nan 0.000 0.493 480 Y N -0.128 120.254 120.300 0.137 0.000 2.442 480 Y HA 0.477 5.027 4.550 -0.001 0.000 0.344 480 Y C -0.052 175.954 175.900 0.177 0.000 0.976 480 Y CA -0.995 57.210 58.100 0.175 0.000 1.040 480 Y CB 1.722 40.342 38.460 0.266 0.000 1.228 480 Y HN -0.297 nan 8.280 nan 0.000 0.451 481 I N 3.687 124.480 120.570 0.372 0.000 2.389 481 I HA 0.512 4.681 4.170 -0.001 0.000 0.288 481 I C -1.033 175.243 176.117 0.265 0.000 0.999 481 I CA -0.983 60.511 61.300 0.323 0.000 1.129 481 I CB 1.529 39.749 38.000 0.366 0.000 1.288 481 I HN 0.227 nan 8.210 nan 0.000 0.444 482 V N 4.917 124.920 119.914 0.148 0.000 2.378 482 V HA 0.251 4.371 4.120 -0.001 0.000 0.288 482 V C -0.557 175.585 176.094 0.080 0.000 1.016 482 V CA -0.625 61.665 62.300 -0.017 0.000 0.840 482 V CB 1.688 33.368 31.823 -0.237 0.000 0.994 482 V HN 0.846 nan 8.190 nan 0.000 0.431 483 D N 4.236 124.723 120.400 0.144 0.000 2.181 483 D HA 0.662 5.302 4.640 -0.001 0.000 0.248 483 D C -0.519 175.855 176.300 0.124 0.000 1.020 483 D CA -0.520 53.597 54.000 0.195 0.000 0.891 483 D CB 2.390 43.401 40.800 0.352 0.000 1.187 483 D HN 0.511 nan 8.370 nan 0.000 0.443 484 I N 0.734 121.363 120.570 0.100 0.000 2.569 484 I HA 0.704 4.874 4.170 -0.001 0.000 0.290 484 I C -1.803 174.347 176.117 0.055 0.000 1.088 484 I CA -0.599 60.732 61.300 0.051 0.000 1.047 484 I CB 1.380 39.404 38.000 0.041 0.000 1.237 484 I HN 0.785 nan 8.210 nan 0.000 0.421 485 A N 3.457 126.301 122.820 0.040 0.000 2.540 485 A HA 0.537 4.857 4.320 -0.001 0.000 0.297 485 A C -0.461 177.117 177.584 -0.011 0.000 1.056 485 A CA -0.437 51.620 52.037 0.033 0.000 0.700 485 A CB 1.279 20.359 19.000 0.134 0.000 1.280 485 A HN 0.693 nan 8.150 nan 0.000 0.398 486 T N 1.291 115.780 114.554 -0.107 0.000 3.781 486 T HA 0.317 4.667 4.350 -0.001 0.000 0.286 486 T C 0.720 175.398 174.700 -0.037 0.000 1.277 486 T CA -0.016 61.994 62.100 -0.151 0.000 1.136 486 T CB -0.284 68.267 68.868 -0.527 0.000 1.202 486 T HN 0.576 nan 8.240 nan 0.000 0.884 487 L N 2.870 124.130 121.223 0.060 0.000 2.221 487 L HA 0.305 4.645 4.340 -0.001 0.000 0.202 487 L C 1.119 178.046 176.870 0.095 0.000 1.074 487 L CA 1.107 56.008 54.840 0.100 0.000 0.795 487 L CB 0.170 42.361 42.059 0.219 0.000 0.960 487 L HN 0.837 nan 8.230 nan 0.000 0.458 488 T N -4.487 110.141 114.554 0.124 0.000 2.928 488 T HA 0.480 4.830 4.350 -0.001 0.000 0.296 488 T C 0.933 175.723 174.700 0.150 0.000 1.000 488 T CA -0.316 61.858 62.100 0.123 0.000 0.989 488 T CB 1.285 70.225 68.868 0.121 0.000 1.005 488 T HN 0.123 nan 8.240 nan 0.000 0.442 489 G N 1.628 110.517 108.800 0.148 0.000 2.462 489 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.220 489 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.220 489 G C 1.615 176.651 174.900 0.226 0.000 1.121 489 G CA 0.715 45.918 45.100 0.171 0.000 0.758 489 G HN 1.186 nan 8.290 nan 0.000 0.559 490 A N 0.634 123.593 122.820 0.232 0.000 2.024 490 A HA -0.060 4.259 4.320 -0.001 0.000 0.220 490 A C 2.371 180.115 177.584 0.268 0.000 1.164 490 A CA 1.840 54.055 52.037 0.297 0.000 0.643 490 A CB -0.327 18.781 19.000 0.180 0.000 0.806 490 A HN 0.307 nan 8.150 nan 0.000 0.451 491 M N -0.475 119.245 119.600 0.200 0.000 2.195 491 M HA -0.143 4.337 4.480 -0.001 0.000 0.260 491 M C 1.997 178.350 176.300 0.088 0.000 1.066 491 M CA 1.243 56.640 55.300 0.161 0.000 1.089 491 M CB -1.396 31.294 32.600 0.150 0.000 1.377 491 M HN 0.443 nan 8.290 nan 0.000 0.411 492 L N -1.978 119.258 121.223 0.022 0.000 2.191 492 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 492 L C 2.039 178.752 176.870 -0.263 0.000 1.103 492 L CA 1.141 55.885 54.840 -0.161 0.000 0.769 492 L CB -0.599 41.268 42.059 -0.320 0.000 0.908 492 L HN 0.242 nan 8.230 nan 0.000 0.438 493 Y N -1.151 119.158 120.300 0.014 0.000 2.503 493 Y HA -0.085 4.465 4.550 -0.001 0.000 0.278 493 Y C 2.796 178.697 175.900 0.001 0.000 1.111 493 Y CA 0.748 58.848 58.100 0.000 0.000 1.270 493 Y CB 0.025 38.487 38.460 0.004 0.000 1.063 493 Y HN 0.212 nan 8.280 nan 0.000 0.548 494 S N -0.345 115.446 115.700 0.151 0.000 2.324 494 S HA 0.002 4.472 4.470 -0.001 0.000 0.210 494 S C 1.612 176.216 174.600 0.007 0.000 1.027 494 S CA 0.658 58.913 58.200 0.091 0.000 0.945 494 S CB -0.689 62.593 63.200 0.136 0.000 0.908 494 S HN 0.333 nan 8.310 nan 0.000 0.496 495 L N 1.038 122.270 121.223 0.015 0.000 2.515 495 L HA 0.409 4.749 4.340 -0.001 0.000 0.223 495 L C 1.552 178.399 176.870 -0.039 0.000 1.079 495 L CA 0.377 55.194 54.840 -0.038 0.000 0.857 495 L CB -0.474 41.608 42.059 0.039 0.000 1.050 495 L HN 0.773 nan 8.230 nan 0.000 0.476 496 G N 0.736 109.526 108.800 -0.017 0.000 2.482 496 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.214 496 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.214 496 G C 0.478 175.396 174.900 0.030 0.000 1.271 496 G CA 0.039 45.122 45.100 -0.028 0.000 0.944 496 G HN 0.138 nan 8.290 nan 0.000 0.568 497 T N -2.666 111.924 114.554 0.059 0.000 3.107 497 T HA 0.484 4.834 4.350 -0.001 0.000 0.249 497 T C 1.940 176.716 174.700 0.128 0.000 1.096 497 T CA 1.742 63.920 62.100 0.130 0.000 1.012 497 T CB 0.520 69.503 68.868 0.192 0.000 0.977 497 T HN 0.654 nan 8.240 nan 0.000 0.527 498 S N -0.467 115.328 115.700 0.159 0.000 2.506 498 S HA 0.350 4.819 4.470 -0.001 0.000 0.230 498 S C -0.313 174.479 174.600 0.321 0.000 1.066 498 S CA -0.348 58.006 58.200 0.257 0.000 0.940 498 S CB 0.066 63.466 63.200 0.333 0.000 0.818 498 S HN 0.609 nan 8.310 nan 0.000 0.518 499 Y N 1.152 121.471 120.300 0.031 0.000 2.352 499 Y HA 0.642 5.192 4.550 -0.000 0.000 0.339 499 Y C 0.325 176.220 175.900 -0.008 0.000 0.992 499 Y CA -1.137 57.007 58.100 0.073 0.000 1.100 499 Y CB 1.154 39.668 38.460 0.091 0.000 1.192 499 Y HN 0.160 nan 8.280 nan 0.000 0.458 500 A N 2.245 125.096 122.820 0.052 0.000 2.287 500 A HA 0.676 4.995 4.320 -0.001 0.000 0.273 500 A C 0.363 178.008 177.584 0.102 0.000 1.091 500 A CA 0.012 52.023 52.037 -0.043 0.000 0.817 500 A CB 0.110 19.010 19.000 -0.167 0.000 1.069 500 A HN 0.850 nan 8.150 nan 0.000 0.492 501 G N -1.207 107.629 108.800 0.059 0.000 2.371 501 G HA2 0.526 4.486 3.960 -0.001 0.000 0.326 501 G HA3 0.526 4.486 3.960 -0.001 0.000 0.326 501 G C -1.088 173.746 174.900 -0.111 0.000 1.127 501 G CA -0.268 44.831 45.100 -0.003 0.000 0.885 501 G HN 1.228 nan 8.290 nan 0.000 0.477 502 V N 2.625 122.396 119.914 -0.238 0.000 2.540 502 V HA 0.833 4.953 4.120 -0.001 0.000 0.302 502 V C -1.270 174.636 176.094 -0.313 0.000 1.035 502 V CA -0.902 61.270 62.300 -0.214 0.000 0.873 502 V CB 0.992 32.703 31.823 -0.186 0.000 0.992 502 V HN 0.562 nan 8.190 nan 0.000 0.428 503 F N 4.230 124.183 119.950 0.004 0.000 2.593 503 F HA 0.995 5.522 4.527 -0.001 0.000 0.320 503 F C 0.690 176.360 175.800 -0.217 0.000 1.060 503 F CA -0.086 57.965 58.000 0.085 0.000 0.940 503 F CB 2.550 41.669 39.000 0.198 0.000 1.268 503 F HN 0.789 nan 8.300 nan 0.000 0.475 504 G N 0.465 109.287 108.800 0.036 0.000 2.451 504 G HA2 0.274 4.234 3.960 -0.001 0.000 0.292 504 G HA3 0.274 4.234 3.960 -0.001 0.000 0.292 504 G C -1.392 173.584 174.900 0.127 0.000 1.427 504 G CA -0.915 44.035 45.100 -0.250 0.000 0.792 504 G HN 0.638 nan 8.290 nan 0.000 0.498 505 N N -0.402 118.442 118.700 0.242 0.000 2.214 505 N HA 0.118 4.858 4.740 -0.001 0.000 0.214 505 N C -0.064 175.562 175.510 0.194 0.000 1.132 505 N CA -0.364 52.876 53.050 0.316 0.000 0.856 505 N CB 0.664 39.418 38.487 0.445 0.000 1.020 505 N HN 0.456 nan 8.380 nan 0.000 0.509 506 N N 0.009 118.770 118.700 0.103 0.000 2.478 506 N HA 0.026 4.766 4.740 -0.001 0.000 0.291 506 N C -0.553 174.914 175.510 -0.071 0.000 1.090 506 N CA 0.025 53.106 53.050 0.053 0.000 0.911 506 N CB 1.839 40.384 38.487 0.097 0.000 1.546 506 N HN -0.071 nan 8.380 nan 0.000 0.500 507 E N 1.033 121.193 120.200 -0.067 0.000 2.047 507 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 507 E C 1.421 177.880 176.600 -0.235 0.000 0.987 507 E CA 1.665 57.943 56.400 -0.204 0.000 0.799 507 E CB -0.263 29.391 29.700 -0.076 0.000 0.752 507 E HN 0.686 nan 8.360 nan 0.000 0.449 508 E N 0.113 120.248 120.200 -0.108 0.000 2.070 508 E HA -0.206 4.144 4.350 -0.001 0.000 0.197 508 E C 2.143 178.654 176.600 -0.148 0.000 1.004 508 E CA 1.328 57.677 56.400 -0.086 0.000 0.805 508 E CB -0.629 29.079 29.700 0.013 0.000 0.744 508 E HN 0.339 nan 8.360 nan 0.000 0.451 509 L N 0.209 121.340 121.223 -0.154 0.000 2.046 509 L HA 0.013 4.353 4.340 -0.001 0.000 0.208 509 L C 2.427 179.084 176.870 -0.356 0.000 1.077 509 L CA 1.892 56.564 54.840 -0.280 0.000 0.747 509 L CB -0.672 41.259 42.059 -0.213 0.000 0.896 509 L HN 0.352 nan 8.230 nan 0.000 0.432 510 I N -0.060 120.260 120.570 -0.418 0.000 2.163 510 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 510 I C 2.172 177.979 176.117 -0.516 0.000 1.085 510 I CA 1.400 62.348 61.300 -0.587 0.000 1.347 510 I CB -0.509 36.904 38.000 -0.978 0.000 1.044 510 I HN 0.391 nan 8.210 nan 0.000 0.408 511 N N 0.837 119.271 118.700 -0.444 0.000 2.166 511 N HA -0.178 4.562 4.740 -0.001 0.000 0.186 511 N C 1.752 177.141 175.510 -0.202 0.000 1.019 511 N CA 1.231 54.096 53.050 -0.309 0.000 0.856 511 N CB -0.202 38.147 38.487 -0.230 0.000 0.993 511 N HN 0.407 nan 8.380 nan 0.000 0.426 512 K N 0.573 120.872 120.400 -0.168 0.000 2.026 512 K HA -0.047 4.272 4.320 -0.001 0.000 0.208 512 K C 1.948 178.531 176.600 -0.028 0.000 1.048 512 K CA 0.784 57.044 56.287 -0.044 0.000 0.929 512 K CB -0.033 32.496 32.500 0.049 0.000 0.713 512 K HN 0.089 nan 8.250 nan 0.000 0.439 513 I N 1.512 121.959 120.570 -0.206 0.000 2.163 513 I HA -0.266 3.903 4.170 -0.001 0.000 0.243 513 I C 2.274 178.292 176.117 -0.166 0.000 1.085 513 I CA 1.547 62.692 61.300 -0.259 0.000 1.347 513 I CB -1.152 36.618 38.000 -0.384 0.000 1.044 513 I HN 0.190 nan 8.210 nan 0.000 0.408 514 L N -0.020 121.088 121.223 -0.193 0.000 2.083 514 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 514 L C 2.629 179.442 176.870 -0.096 0.000 1.083 514 L CA 1.121 55.869 54.840 -0.154 0.000 0.752 514 L CB -0.570 41.369 42.059 -0.200 0.000 0.899 514 L HN 0.263 nan 8.230 nan 0.000 0.433 515 Q N 0.032 119.785 119.800 -0.079 0.000 2.123 515 Q HA -0.120 4.219 4.340 -0.001 0.000 0.199 515 Q C 2.255 178.244 176.000 -0.020 0.000 0.966 515 Q CA 1.893 57.671 55.803 -0.043 0.000 0.845 515 Q CB -0.123 28.595 28.738 -0.033 0.000 0.907 515 Q HN 0.321 nan 8.270 nan 0.000 0.439 516 S N -0.467 115.231 115.700 -0.003 0.000 2.402 516 S HA -0.120 4.349 4.470 -0.001 0.000 0.229 516 S C 1.889 176.474 174.600 -0.026 0.000 1.021 516 S CA 0.945 59.159 58.200 0.022 0.000 0.974 516 S CB -0.439 62.816 63.200 0.090 0.000 0.800 516 S HN 0.499 nan 8.310 nan 0.000 0.484 517 S N 1.523 117.188 115.700 -0.059 0.000 2.356 517 S HA -0.130 4.340 4.470 -0.001 0.000 0.223 517 S C 1.940 176.490 174.600 -0.084 0.000 1.032 517 S CA 1.042 59.191 58.200 -0.085 0.000 1.005 517 S CB -0.195 62.958 63.200 -0.079 0.000 0.867 517 S HN 0.263 nan 8.310 nan 0.000 0.449 518 K N 0.879 121.244 120.400 -0.057 0.000 2.032 518 K HA -0.076 4.244 4.320 -0.001 0.000 0.209 518 K C 2.513 179.090 176.600 -0.039 0.000 1.048 518 K CA 1.955 58.214 56.287 -0.046 0.000 0.927 518 K CB -1.551 30.934 32.500 -0.024 0.000 0.712 518 K HN 0.759 nan 8.250 nan 0.000 0.441 519 T N -1.196 113.350 114.554 -0.012 0.000 3.043 519 T HA -0.031 4.319 4.350 -0.001 0.000 0.263 519 T C 2.046 176.775 174.700 0.049 0.000 1.094 519 T CA 1.259 63.372 62.100 0.021 0.000 1.127 519 T CB -0.118 68.772 68.868 0.038 0.000 0.905 519 T HN 0.203 nan 8.240 nan 0.000 0.490 520 S N 1.376 117.088 115.700 0.020 0.000 2.478 520 S HA 0.099 4.569 4.470 -0.001 0.000 0.222 520 S C 1.053 175.644 174.600 -0.015 0.000 1.008 520 S CA 0.133 58.360 58.200 0.044 0.000 0.928 520 S CB -0.545 62.634 63.200 -0.035 0.000 0.781 520 S HN 0.526 nan 8.310 nan 0.000 0.518 521 N N 1.580 120.192 118.700 -0.147 0.000 2.776 521 N HA -0.126 4.614 4.740 -0.001 0.000 0.250 521 N C -1.283 174.023 175.510 -0.340 0.000 1.112 521 N CA 0.860 53.691 53.050 -0.366 0.000 0.733 521 N CB -1.348 36.660 38.487 -0.797 0.000 1.097 521 N HN 0.722 nan 8.380 nan 0.000 0.558 522 E N 0.918 120.961 120.200 -0.261 0.000 2.070 522 E HA 0.252 4.602 4.350 -0.001 0.000 0.261 522 E C -2.428 174.057 176.600 -0.191 0.000 0.926 522 E CA -1.634 54.555 56.400 -0.352 0.000 0.760 522 E CB 0.893 30.139 29.700 -0.756 0.000 1.133 522 E HN 0.101 nan 8.360 nan 0.000 0.420 523 P HA 0.005 nan 4.420 nan 0.000 0.267 523 P C -0.683 176.513 177.300 -0.174 0.000 1.205 523 P CA 0.011 62.845 63.100 -0.444 0.000 0.765 523 P CB 0.753 31.743 31.700 -1.184 0.000 0.828 524 V N 4.372 124.245 119.914 -0.067 0.000 2.789 524 V HA 0.487 4.607 4.120 -0.001 0.000 0.311 524 V C -0.938 175.345 176.094 0.314 0.000 1.073 524 V CA -0.627 61.753 62.300 0.135 0.000 0.921 524 V CB 2.789 34.651 31.823 0.064 0.000 1.009 524 V HN 0.630 nan 8.190 nan 0.000 0.426 525 W N 3.730 125.121 121.300 0.153 0.000 2.785 525 W HA 0.399 5.058 4.660 -0.000 0.000 0.333 525 W C -1.358 175.212 176.519 0.085 0.000 1.062 525 W CA -0.886 56.560 57.345 0.167 0.000 1.233 525 W CB 2.010 31.588 29.460 0.197 0.000 1.413 525 W HN 0.749 nan 8.180 nan 0.000 0.489 526 W N 7.630 128.635 121.300 -0.491 0.000 2.368 526 W HA 0.411 5.071 4.660 -0.000 0.000 0.316 526 W C -1.260 175.103 176.519 -0.260 0.000 1.375 526 W CA -0.482 56.623 57.345 -0.400 0.000 1.261 526 W CB -0.053 29.153 29.460 -0.424 0.000 1.298 526 W HN 0.170 nan 8.180 nan 0.000 0.539 527 L N 9.382 130.494 121.223 -0.185 0.000 2.333 527 L HA 0.531 4.871 4.340 -0.001 0.000 0.269 527 L C -1.741 174.971 176.870 -0.262 0.000 1.010 527 L CA -2.266 52.358 54.840 -0.360 0.000 0.818 527 L CB 2.250 43.959 42.059 -0.584 0.000 1.306 527 L HN 0.262 nan 8.230 nan 0.000 0.430 528 P HA 0.283 nan 4.420 nan 0.000 0.286 528 P C -0.863 176.630 177.300 0.322 0.000 1.261 528 P CA -0.297 62.810 63.100 0.013 0.000 0.821 528 P CB 1.263 32.911 31.700 -0.088 0.000 1.013 529 I N 3.549 124.308 120.570 0.314 0.000 2.287 529 I HA 0.258 4.428 4.170 -0.001 0.000 0.290 529 I C 0.569 176.757 176.117 0.118 0.000 1.069 529 I CA -0.569 60.906 61.300 0.292 0.000 1.237 529 I CB 0.141 38.340 38.000 0.331 0.000 1.418 529 I HN 0.117 nan 8.210 nan 0.000 0.481 530 I N 6.730 127.304 120.570 0.007 0.000 2.322 530 I HA 0.082 4.252 4.170 -0.001 0.000 0.292 530 I C 1.318 177.289 176.117 -0.243 0.000 1.060 530 I CA -0.135 61.020 61.300 -0.241 0.000 1.309 530 I CB 0.378 37.997 38.000 -0.634 0.000 1.415 530 I HN 0.552 nan 8.210 nan 0.000 0.492 531 N N 4.386 123.012 118.700 -0.123 0.000 2.289 531 N HA -0.170 4.570 4.740 -0.001 0.000 0.184 531 N C 1.445 176.917 175.510 -0.063 0.000 1.016 531 N CA 0.990 54.010 53.050 -0.051 0.000 0.872 531 N CB 0.069 38.549 38.487 -0.012 0.000 0.973 531 N HN 0.591 nan 8.380 nan 0.000 0.433 532 E N 0.071 120.178 120.200 -0.155 0.000 2.187 532 E HA -0.184 4.166 4.350 -0.001 0.000 0.199 532 E C 1.146 177.806 176.600 0.100 0.000 1.004 532 E CA 1.088 57.444 56.400 -0.073 0.000 0.813 532 E CB -0.117 29.512 29.700 -0.118 0.000 0.736 532 E HN 0.609 nan 8.360 nan 0.000 0.468 533 Y N -1.011 119.318 120.300 0.048 0.000 2.516 533 Y HA -0.064 4.486 4.550 -0.000 0.000 0.291 533 Y C 2.333 178.262 175.900 0.049 0.000 1.131 533 Y CA -0.224 57.904 58.100 0.048 0.000 1.281 533 Y CB 0.104 38.597 38.460 0.056 0.000 1.013 533 Y HN -0.046 nan 8.280 nan 0.000 0.554 534 R N 1.979 122.583 120.500 0.174 0.000 2.103 534 R HA -0.219 4.121 4.340 -0.001 0.000 0.242 534 R C 2.216 178.575 176.300 0.098 0.000 1.142 534 R CA 1.739 57.909 56.100 0.117 0.000 0.960 534 R CB -0.994 29.346 30.300 0.067 0.000 0.858 534 R HN 0.269 nan 8.270 nan 0.000 0.439 535 A N -0.554 122.318 122.820 0.088 0.000 1.986 535 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 535 A C 2.084 179.707 177.584 0.066 0.000 1.171 535 A CA 2.239 54.314 52.037 0.065 0.000 0.640 535 A CB -1.273 17.761 19.000 0.057 0.000 0.811 535 A HN 0.663 nan 8.150 nan 0.000 0.451 536 T N -2.433 112.172 114.554 0.084 0.000 3.163 536 T HA 0.163 4.513 4.350 -0.001 0.000 0.260 536 T C 1.190 175.932 174.700 0.070 0.000 1.156 536 T CA 0.964 63.102 62.100 0.063 0.000 1.072 536 T CB -0.386 68.510 68.868 0.046 0.000 0.937 536 T HN 0.337 nan 8.240 nan 0.000 0.528 537 L N 0.350 121.628 121.223 0.091 0.000 2.607 537 L HA 0.318 4.657 4.340 -0.001 0.000 0.228 537 L C 0.247 177.171 176.870 0.091 0.000 1.123 537 L CA -0.425 54.483 54.840 0.114 0.000 0.890 537 L CB -0.220 41.940 42.059 0.167 0.000 1.103 537 L HN 0.101 nan 8.230 nan 0.000 0.468 538 N N 1.299 120.034 118.700 0.058 0.000 2.400 538 N HA -0.006 4.734 4.740 -0.001 0.000 0.267 538 N C 0.106 175.633 175.510 0.029 0.000 1.208 538 N CA 0.257 53.328 53.050 0.034 0.000 0.951 538 N CB 0.795 39.292 38.487 0.016 0.000 1.227 538 N HN -0.020 nan 8.380 nan 0.000 0.488 539 S N 1.388 117.113 115.700 0.041 0.000 2.580 539 S HA 0.095 4.564 4.470 -0.001 0.000 0.274 539 S C 1.401 175.988 174.600 -0.021 0.000 1.329 539 S CA -0.451 57.775 58.200 0.043 0.000 1.036 539 S CB 0.987 64.241 63.200 0.090 0.000 0.919 539 S HN 0.489 nan 8.310 nan 0.000 0.515 540 K N 2.960 123.315 120.400 -0.075 0.000 2.155 540 K HA 0.040 4.360 4.320 -0.001 0.000 0.203 540 K C 0.732 177.051 176.600 -0.469 0.000 1.052 540 K CA 1.794 57.900 56.287 -0.302 0.000 0.948 540 K CB -0.288 31.966 32.500 -0.409 0.000 0.728 540 K HN 0.788 nan 8.250 nan 0.000 0.448 541 Y N -1.089 119.224 120.300 0.022 0.000 2.609 541 Y HA 0.460 5.010 4.550 -0.001 0.000 0.281 541 Y C 0.916 176.833 175.900 0.028 0.000 1.132 541 Y CA 0.037 58.150 58.100 0.021 0.000 1.264 541 Y CB -0.136 38.335 38.460 0.019 0.000 1.325 541 Y HN 0.006 nan 8.280 nan 0.000 0.514 542 A N 0.197 123.127 122.820 0.183 0.000 2.246 542 A HA 0.220 4.540 4.320 -0.001 0.000 0.291 542 A C 0.693 178.328 177.584 0.084 0.000 1.103 542 A CA -0.081 52.034 52.037 0.131 0.000 0.844 542 A CB 0.095 19.181 19.000 0.142 0.000 1.136 542 A HN 0.245 nan 8.150 nan 0.000 0.500 543 D N -0.731 119.712 120.400 0.071 0.000 2.144 543 D HA -0.001 4.639 4.640 -0.001 0.000 0.199 543 D C 0.340 176.665 176.300 0.041 0.000 0.984 543 D CA 1.749 55.769 54.000 0.035 0.000 0.834 543 D CB 0.063 40.870 40.800 0.011 0.000 0.955 543 D HN 0.426 nan 8.370 nan 0.000 0.465 544 I N -0.408 120.219 120.570 0.095 0.000 2.841 544 I HA 0.132 4.302 4.170 -0.001 0.000 0.298 544 I C -1.341 174.903 176.117 0.212 0.000 1.304 544 I CA -0.767 60.615 61.300 0.136 0.000 1.019 544 I CB 1.994 40.066 38.000 0.120 0.000 1.282 544 I HN -0.318 nan 8.210 nan 0.000 0.432 545 N N 4.702 123.522 118.700 0.200 0.000 2.530 545 N HA 0.144 4.884 4.740 -0.001 0.000 0.277 545 N C 0.247 175.898 175.510 0.235 0.000 1.168 545 N CA -0.156 53.001 53.050 0.178 0.000 0.979 545 N CB 1.694 40.248 38.487 0.113 0.000 1.141 545 N HN 0.671 nan 8.380 nan 0.000 0.459 546 Q N 1.945 121.786 119.800 0.069 0.000 2.096 546 Q HA -0.004 4.336 4.340 -0.001 0.000 0.197 546 Q C 0.287 176.125 176.000 -0.270 0.000 0.964 546 Q CA 1.015 56.657 55.803 -0.268 0.000 0.838 546 Q CB 0.209 28.812 28.738 -0.226 0.000 0.906 546 Q HN 0.731 nan 8.270 nan 0.000 0.444 547 I N -2.167 118.345 120.570 -0.098 0.000 2.846 547 I HA 0.491 4.661 4.170 -0.001 0.000 0.307 547 I C -0.136 175.978 176.117 -0.005 0.000 1.053 547 I CA -1.200 60.060 61.300 -0.065 0.000 1.050 547 I CB 1.978 39.938 38.000 -0.067 0.000 1.239 547 I HN -0.179 nan 8.210 nan 0.000 0.439 548 S N 1.411 117.110 115.700 -0.002 0.000 2.585 548 S HA 0.199 4.668 4.470 -0.001 0.000 0.273 548 S C 1.126 175.718 174.600 -0.014 0.000 1.339 548 S CA 0.083 58.283 58.200 0.001 0.000 1.028 548 S CB 0.791 63.981 63.200 -0.017 0.000 0.906 548 S HN 0.861 nan 8.310 nan 0.000 0.528 549 S N 2.938 118.632 115.700 -0.010 0.000 2.412 549 S HA -0.038 4.432 4.470 -0.001 0.000 0.223 549 S C 1.965 176.548 174.600 -0.029 0.000 1.048 549 S CA 0.738 58.929 58.200 -0.016 0.000 0.954 549 S CB -0.885 62.312 63.200 -0.005 0.000 0.840 549 S HN 0.787 nan 8.310 nan 0.000 0.503 550 S N 2.008 117.688 115.700 -0.033 0.000 2.327 550 S HA 0.145 4.615 4.470 -0.001 0.000 0.213 550 S C 0.813 175.361 174.600 -0.086 0.000 1.032 550 S CA 0.278 58.448 58.200 -0.050 0.000 0.960 550 S CB -1.211 61.964 63.200 -0.041 0.000 0.900 550 S HN 0.309 nan 8.310 nan 0.000 0.469 551 V N 3.693 123.535 119.914 -0.120 0.000 2.458 551 V HA 0.095 4.214 4.120 -0.001 0.000 0.287 551 V C 1.076 177.072 176.094 -0.164 0.000 1.009 551 V CA 0.264 62.436 62.300 -0.214 0.000 1.091 551 V CB 0.347 31.953 31.823 -0.361 0.000 0.960 551 V HN 0.446 nan 8.190 nan 0.000 0.476 552 K N 3.400 123.704 120.400 -0.159 0.000 2.487 552 K HA 0.201 4.520 4.320 -0.001 0.000 0.192 552 K C 1.145 177.690 176.600 -0.091 0.000 1.027 552 K CA 0.525 56.744 56.287 -0.113 0.000 1.054 552 K CB 0.302 32.736 32.500 -0.109 0.000 0.824 552 K HN 0.766 nan 8.250 nan 0.000 0.510 553 A N 1.874 124.619 122.820 -0.124 0.000 3.063 553 A HA 0.050 4.370 4.320 -0.001 0.000 0.263 553 A C 1.302 178.897 177.584 0.019 0.000 1.736 553 A CA -0.184 51.834 52.037 -0.031 0.000 1.408 553 A CB -0.530 18.452 19.000 -0.029 0.000 1.108 553 A HN 0.270 nan 8.150 nan 0.000 0.621 554 S N -0.005 115.708 115.700 0.021 0.000 2.428 554 S HA -0.126 4.343 4.470 -0.001 0.000 0.230 554 S C 1.765 176.387 174.600 0.037 0.000 1.014 554 S CA 1.386 59.598 58.200 0.021 0.000 0.957 554 S CB -0.284 62.923 63.200 0.012 0.000 0.784 554 S HN 0.558 nan 8.310 nan 0.000 0.499 555 S N 2.287 118.032 115.700 0.076 0.000 2.383 555 S HA 0.117 4.586 4.470 -0.001 0.000 0.227 555 S C 1.768 176.255 174.600 -0.190 0.000 1.026 555 S CA 1.243 59.461 58.200 0.030 0.000 0.981 555 S CB -0.500 62.840 63.200 0.234 0.000 0.818 555 S HN 0.519 nan 8.310 nan 0.000 0.472 556 I N 1.152 121.737 120.570 0.025 0.000 2.252 556 I HA -0.117 4.053 4.170 -0.001 0.000 0.245 556 I C 2.213 178.384 176.117 0.091 0.000 1.102 556 I CA 0.804 62.154 61.300 0.083 0.000 1.385 556 I CB -0.513 37.702 38.000 0.358 0.000 1.064 556 I HN 0.141 nan 8.210 nan 0.000 0.414 557 V N 1.274 121.257 119.914 0.116 0.000 2.261 557 V HA -0.321 3.798 4.120 -0.001 0.000 0.246 557 V C 2.804 178.958 176.094 0.099 0.000 1.047 557 V CA 2.086 64.458 62.300 0.120 0.000 1.015 557 V CB -1.089 30.774 31.823 0.067 0.000 0.642 557 V HN 0.502 nan 8.190 nan 0.000 0.446 558 A N -0.374 122.463 122.820 0.029 0.000 1.948 558 A HA -0.268 4.052 4.320 -0.001 0.000 0.220 558 A C 2.469 180.070 177.584 0.028 0.000 1.177 558 A CA 2.579 54.626 52.037 0.018 0.000 0.636 558 A CB -0.739 18.244 19.000 -0.028 0.000 0.815 558 A HN 0.535 nan 8.150 nan 0.000 0.449 559 S N -0.533 115.121 115.700 -0.077 0.000 2.371 559 S HA -0.055 4.414 4.470 -0.001 0.000 0.224 559 S C 1.780 176.498 174.600 0.195 0.000 1.029 559 S CA 1.084 59.280 58.200 -0.007 0.000 0.978 559 S CB -0.313 62.781 63.200 -0.176 0.000 0.833 559 S HN 0.372 nan 8.310 nan 0.000 0.466 560 L N 0.867 122.191 121.223 0.169 0.000 2.042 560 L HA -0.048 4.292 4.340 -0.001 0.000 0.210 560 L C 1.959 178.918 176.870 0.148 0.000 1.076 560 L CA 1.614 56.555 54.840 0.168 0.000 0.749 560 L CB -1.421 40.743 42.059 0.175 0.000 0.893 560 L HN 0.321 nan 8.230 nan 0.000 0.432 561 F N -0.222 119.764 119.950 0.060 0.000 2.102 561 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 561 F C 2.322 178.209 175.800 0.145 0.000 1.105 561 F CA 1.481 59.542 58.000 0.101 0.000 1.239 561 F CB -0.118 38.935 39.000 0.089 0.000 0.991 561 F HN -0.020 nan 8.300 nan 0.000 0.474 562 L N 0.255 121.570 121.223 0.152 0.000 2.056 562 L HA -0.227 4.113 4.340 -0.001 0.000 0.207 562 L C 2.488 179.114 176.870 -0.407 0.000 1.078 562 L CA 1.663 56.472 54.840 -0.051 0.000 0.749 562 L CB -0.761 41.300 42.059 0.003 0.000 0.901 562 L HN 0.113 nan 8.230 nan 0.000 0.433 563 K N 0.252 120.383 120.400 -0.448 0.000 2.173 563 K HA -0.224 4.096 4.320 -0.001 0.000 0.207 563 K C 1.857 178.216 176.600 -0.401 0.000 1.046 563 K CA 1.350 57.318 56.287 -0.533 0.000 0.929 563 K CB 0.063 32.516 32.500 -0.078 0.000 0.720 563 K HN 0.203 nan 8.250 nan 0.000 0.453 564 E N -0.565 119.411 120.200 -0.375 0.000 2.472 564 E HA -0.149 4.200 4.350 -0.001 0.000 0.200 564 E C 0.709 176.812 176.600 -0.828 0.000 1.046 564 E CA 0.861 56.914 56.400 -0.579 0.000 0.871 564 E CB 0.055 29.304 29.700 -0.751 0.000 0.806 564 E HN 0.406 nan 8.360 nan 0.000 0.533 565 F N -0.601 119.098 119.950 -0.419 0.000 2.661 565 F HA 0.124 4.651 4.527 -0.001 0.000 0.306 565 F C 0.396 176.011 175.800 -0.308 0.000 1.094 565 F CA -0.150 57.651 58.000 -0.330 0.000 1.254 565 F CB 0.991 39.803 39.000 -0.315 0.000 1.040 565 F HN -0.312 nan 8.300 nan 0.000 0.562 566 V N 1.297 121.047 119.914 -0.273 0.000 2.326 566 V HA 0.238 4.358 4.120 -0.001 0.000 0.281 566 V C 0.404 176.406 176.094 -0.153 0.000 1.015 566 V CA -0.527 61.639 62.300 -0.224 0.000 0.823 566 V CB 1.430 33.040 31.823 -0.356 0.000 1.009 566 V HN 0.016 nan 8.190 nan 0.000 0.436 567 Q N 2.546 122.286 119.800 -0.099 0.000 2.123 567 Q HA 0.095 4.435 4.340 -0.001 0.000 0.196 567 Q C 1.136 177.113 176.000 -0.037 0.000 0.958 567 Q CA 1.137 56.891 55.803 -0.082 0.000 0.841 567 Q CB 0.058 28.749 28.738 -0.078 0.000 0.915 567 Q HN 0.752 nan 8.270 nan 0.000 0.455 568 N N -0.645 118.048 118.700 -0.012 0.000 2.453 568 N HA 0.084 4.824 4.740 -0.001 0.000 0.267 568 N C -1.574 173.957 175.510 0.035 0.000 1.482 568 N CA 0.083 53.139 53.050 0.010 0.000 0.841 568 N CB 0.858 39.342 38.487 -0.005 0.000 1.408 568 N HN -0.133 nan 8.380 nan 0.000 0.490 569 T N -0.203 114.392 114.554 0.068 0.000 2.893 569 T HA 0.654 5.004 4.350 -0.001 0.000 0.293 569 T C -0.311 174.507 174.700 0.198 0.000 1.027 569 T CA -0.590 61.575 62.100 0.107 0.000 0.988 569 T CB 1.846 70.775 68.868 0.102 0.000 1.043 569 T HN 0.230 nan 8.240 nan 0.000 0.461 570 A N 2.465 125.417 122.820 0.219 0.000 2.545 570 A HA 0.413 4.732 4.320 -0.001 0.000 0.253 570 A C -0.689 177.127 177.584 0.387 0.000 1.074 570 A CA 0.020 52.238 52.037 0.302 0.000 0.760 570 A CB -0.420 18.816 19.000 0.394 0.000 1.005 570 A HN 0.854 nan 8.150 nan 0.000 0.506 571 W N 2.517 123.893 121.300 0.127 0.000 3.129 571 W HA 0.609 5.268 4.660 -0.001 0.000 0.333 571 W C -0.676 175.892 176.519 0.082 0.000 1.141 571 W CA -0.039 57.372 57.345 0.109 0.000 1.224 571 W CB 1.275 30.798 29.460 0.105 0.000 1.393 571 W HN 0.932 nan 8.180 nan 0.000 0.499 572 A N 3.776 126.166 122.820 -0.717 0.000 2.454 572 A HA 0.687 5.007 4.320 -0.001 0.000 0.302 572 A C -2.144 174.927 177.584 -0.856 0.000 1.079 572 A CA -0.692 50.825 52.037 -0.867 0.000 0.731 572 A CB 1.529 20.224 19.000 -0.508 0.000 1.299 572 A HN 0.939 nan 8.150 nan 0.000 0.413 573 H N 0.646 119.295 119.070 -0.702 0.000 2.689 573 H HA 0.685 5.240 4.556 -0.001 0.000 0.346 573 H C -1.673 173.659 175.328 0.007 0.000 1.037 573 H CA -0.625 55.276 56.048 -0.244 0.000 1.234 573 H CB 0.816 30.524 29.762 -0.090 0.000 1.572 573 H HN 0.467 nan 8.280 nan 0.000 0.524 574 I N 4.642 125.014 120.570 -0.330 0.000 2.354 574 I HA 0.158 4.328 4.170 -0.001 0.000 0.286 574 I C -0.409 175.530 176.117 -0.297 0.000 1.007 574 I CA -0.644 60.508 61.300 -0.247 0.000 1.167 574 I CB 1.216 39.157 38.000 -0.097 0.000 1.320 574 I HN 0.607 nan 8.210 nan 0.000 0.458 575 D N 7.728 127.983 120.400 -0.242 0.000 2.380 575 D HA 0.251 4.891 4.640 -0.001 0.000 0.230 575 D C 0.564 176.842 176.300 -0.037 0.000 1.154 575 D CA -0.284 53.661 54.000 -0.092 0.000 0.859 575 D CB 1.080 41.944 40.800 0.106 0.000 1.045 575 D HN 0.572 nan 8.370 nan 0.000 0.495 576 I N 0.850 121.381 120.570 -0.065 0.000 3.914 576 I HA 0.351 4.521 4.170 -0.001 0.000 0.333 576 I C 1.570 177.657 176.117 -0.050 0.000 1.449 576 I CA -0.559 60.651 61.300 -0.151 0.000 1.135 576 I CB 0.598 38.503 38.000 -0.159 0.000 1.073 576 I HN 0.188 nan 8.210 nan 0.000 0.401 577 A N 1.854 124.697 122.820 0.039 0.000 1.978 577 A HA -0.043 4.277 4.320 -0.001 0.000 0.220 577 A C 2.271 180.017 177.584 0.270 0.000 1.170 577 A CA 1.950 54.087 52.037 0.167 0.000 0.636 577 A CB -1.149 17.952 19.000 0.168 0.000 0.810 577 A HN 0.573 nan 8.150 nan 0.000 0.448 578 G N -2.058 106.835 108.800 0.156 0.000 2.603 578 G HA2 0.168 4.128 3.960 -0.001 0.000 0.214 578 G HA3 0.168 4.128 3.960 -0.001 0.000 0.214 578 G C 1.204 176.213 174.900 0.181 0.000 1.140 578 G CA 1.028 46.232 45.100 0.173 0.000 0.800 578 G HN 0.363 nan 8.290 nan 0.000 0.533 579 V N -0.157 119.772 119.914 0.025 0.000 3.635 579 V HA 0.104 4.224 4.120 -0.001 0.000 0.266 579 V C 2.654 178.700 176.094 -0.080 0.000 1.316 579 V CA 1.358 63.576 62.300 -0.137 0.000 1.060 579 V CB 0.807 32.287 31.823 -0.573 0.000 0.820 579 V HN 0.406 nan 8.190 nan 0.000 0.447 580 S N -0.447 115.291 115.700 0.064 0.000 2.371 580 S HA -0.114 4.355 4.470 -0.001 0.000 0.224 580 S C 0.648 175.396 174.600 0.247 0.000 1.029 580 S CA 0.465 58.773 58.200 0.179 0.000 0.978 580 S CB -0.138 63.200 63.200 0.231 0.000 0.833 580 S HN 0.649 nan 8.310 nan 0.000 0.466 581 W N 3.000 124.281 121.300 -0.032 0.000 2.390 581 W HA 0.425 5.085 4.660 -0.001 0.000 0.312 581 W C -0.585 175.661 176.519 -0.455 0.000 1.123 581 W CA -0.926 56.208 57.345 -0.351 0.000 1.202 581 W CB 0.794 29.750 29.460 -0.839 0.000 1.251 581 W HN 0.159 nan 8.180 nan 0.000 0.511 582 N N 5.467 123.715 118.700 -0.753 0.000 2.482 582 N HA 0.046 4.786 4.740 -0.001 0.000 0.242 582 N C 0.503 175.721 175.510 -0.487 0.000 1.100 582 N CA -0.007 52.781 53.050 -0.436 0.000 0.946 582 N CB -0.066 38.239 38.487 -0.303 0.000 1.227 582 N HN 0.280 nan 8.380 nan 0.000 0.508 583 F N 2.436 122.405 119.950 0.032 0.000 2.146 583 F HA -0.046 4.480 4.527 -0.001 0.000 0.298 583 F C 2.229 178.079 175.800 0.084 0.000 1.096 583 F CA 0.806 58.919 58.000 0.187 0.000 1.275 583 F CB -0.042 39.065 39.000 0.178 0.000 1.008 583 F HN 0.386 nan 8.300 nan 0.000 0.480 584 K N 1.051 121.579 120.400 0.213 0.000 2.026 584 K HA -0.071 4.249 4.320 -0.001 0.000 0.208 584 K C 1.939 178.579 176.600 0.066 0.000 1.048 584 K CA 1.486 57.848 56.287 0.124 0.000 0.929 584 K CB -0.544 32.013 32.500 0.095 0.000 0.713 584 K HN 0.125 nan 8.250 nan 0.000 0.439 585 A N 0.253 123.074 122.820 0.001 0.000 2.238 585 A HA 0.120 4.440 4.320 -0.001 0.000 0.208 585 A C -0.039 177.499 177.584 -0.077 0.000 1.177 585 A CA 0.536 52.552 52.037 -0.035 0.000 0.804 585 A CB -0.381 18.588 19.000 -0.052 0.000 0.823 585 A HN 0.450 nan 8.150 nan 0.000 0.482 586 R N -1.043 119.412 120.500 -0.075 0.000 3.416 586 R HA -0.199 4.141 4.340 -0.001 0.000 0.263 586 R C -0.441 175.715 176.300 -0.240 0.000 1.053 586 R CA 1.437 57.549 56.100 0.020 0.000 0.705 586 R CB -2.126 28.255 30.300 0.135 0.000 1.124 586 R HN 0.861 nan 8.270 nan 0.000 0.444 587 K N -2.202 117.679 120.400 -0.864 0.000 2.555 587 K HA 0.617 4.937 4.320 -0.001 0.000 0.279 587 K C -3.254 172.487 176.600 -1.432 0.000 0.986 587 K CA -2.286 53.389 56.287 -1.021 0.000 0.880 587 K CB 2.543 34.814 32.500 -0.381 0.000 1.474 587 K HN -0.300 nan 8.250 nan 0.000 0.433 588 P HA 0.188 nan 4.420 nan 0.000 0.274 588 P C -0.482 176.739 177.300 -0.132 0.000 1.246 588 P CA -0.578 62.283 63.100 -0.398 0.000 0.795 588 P CB 0.632 32.316 31.700 -0.028 0.000 1.006 589 K N 0.151 120.533 120.400 -0.031 0.000 2.354 589 K HA 0.163 4.483 4.320 -0.001 0.000 0.194 589 K C 1.015 177.535 176.600 -0.133 0.000 1.038 589 K CA 0.559 56.830 56.287 -0.027 0.000 1.052 589 K CB -0.206 32.331 32.500 0.062 0.000 0.861 589 K HN 0.816 nan 8.250 nan 0.000 0.535 590 G N 2.582 111.372 108.800 -0.016 0.000 2.249 590 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.273 590 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.273 590 G C -0.077 174.798 174.900 -0.043 0.000 1.036 590 G CA -0.025 45.042 45.100 -0.056 0.000 0.824 590 G HN 0.380 nan 8.290 nan 0.000 0.504 591 F N 0.560 120.453 119.950 -0.094 0.000 2.578 591 F HA 0.391 4.918 4.527 -0.000 0.000 0.376 591 F C 1.550 177.313 175.800 -0.062 0.000 1.085 591 F CA 1.799 59.755 58.000 -0.073 0.000 1.260 591 F CB 0.591 39.575 39.000 -0.028 0.000 1.095 591 F HN 0.836 nan 8.300 nan 0.000 0.573 592 G N 3.249 111.819 108.800 -0.382 0.000 2.307 592 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.210 592 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.210 592 G C 0.766 175.568 174.900 -0.163 0.000 1.005 592 G CA -0.021 44.984 45.100 -0.158 0.000 0.634 592 G HN 0.641 nan 8.290 nan 0.000 0.496 593 V N 1.583 121.398 119.914 -0.166 0.000 2.233 593 V HA -0.210 3.910 4.120 -0.001 0.000 0.247 593 V C 2.899 178.836 176.094 -0.261 0.000 1.050 593 V CA 2.979 65.188 62.300 -0.151 0.000 1.010 593 V CB -0.612 31.127 31.823 -0.140 0.000 0.637 593 V HN 0.507 nan 8.190 nan 0.000 0.444 594 R N -0.589 119.694 120.500 -0.362 0.000 2.081 594 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 594 R C 2.254 178.374 176.300 -0.300 0.000 1.131 594 R CA 1.564 57.360 56.100 -0.507 0.000 0.960 594 R CB -0.633 29.463 30.300 -0.340 0.000 0.856 594 R HN 0.412 nan 8.270 nan 0.000 0.436 595 L N 1.240 122.316 121.223 -0.246 0.000 2.012 595 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 595 L C 1.972 178.815 176.870 -0.045 0.000 1.073 595 L CA 1.762 56.510 54.840 -0.152 0.000 0.748 595 L CB -0.326 41.609 42.059 -0.206 0.000 0.891 595 L HN 0.137 nan 8.230 nan 0.000 0.431 596 L N -1.389 119.810 121.223 -0.041 0.000 2.093 596 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 596 L C 2.334 179.281 176.870 0.129 0.000 1.085 596 L CA 1.552 56.440 54.840 0.081 0.000 0.755 596 L CB -1.031 41.077 42.059 0.082 0.000 0.904 596 L HN 0.303 nan 8.230 nan 0.000 0.435 597 T N -1.111 113.440 114.554 -0.005 0.000 2.737 597 T HA -0.129 4.220 4.350 -0.001 0.000 0.265 597 T C 1.797 176.536 174.700 0.066 0.000 1.038 597 T CA 0.941 63.037 62.100 -0.006 0.000 1.144 597 T CB -0.094 68.658 68.868 -0.194 0.000 0.866 597 T HN 0.249 nan 8.240 nan 0.000 0.434 598 E N 0.818 121.059 120.200 0.068 0.000 2.058 598 E HA -0.114 4.236 4.350 -0.001 0.000 0.194 598 E C 1.895 178.551 176.600 0.092 0.000 0.997 598 E CA 0.929 57.402 56.400 0.122 0.000 0.801 598 E CB -0.530 29.237 29.700 0.113 0.000 0.746 598 E HN 0.509 nan 8.360 nan 0.000 0.450 599 F N 1.666 121.597 119.950 -0.032 0.000 2.065 599 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 599 F C 2.284 178.071 175.800 -0.021 0.000 1.112 599 F CA 1.313 59.282 58.000 -0.051 0.000 1.212 599 F CB -0.545 38.408 39.000 -0.079 0.000 0.975 599 F HN -0.196 nan 8.300 nan 0.000 0.476 600 V N 0.154 119.952 119.914 -0.193 0.000 2.295 600 V HA -0.287 3.833 4.120 -0.001 0.000 0.246 600 V C 2.430 178.423 176.094 -0.168 0.000 1.049 600 V CA 1.768 63.927 62.300 -0.235 0.000 1.024 600 V CB -0.767 31.043 31.823 -0.022 0.000 0.648 600 V HN 0.316 nan 8.190 nan 0.000 0.447 601 L N 0.857 122.041 121.223 -0.065 0.000 2.093 601 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 601 L C 2.455 179.297 176.870 -0.046 0.000 1.085 601 L CA 2.465 57.290 54.840 -0.025 0.000 0.755 601 L CB -1.409 40.679 42.059 0.047 0.000 0.904 601 L HN 0.578 nan 8.230 nan 0.000 0.435 602 N N -1.505 117.155 118.700 -0.067 0.000 2.415 602 N HA 0.340 5.080 4.740 -0.001 0.000 0.174 602 N C 0.673 176.122 175.510 -0.101 0.000 1.048 602 N CA 1.029 54.043 53.050 -0.060 0.000 0.895 602 N CB -0.275 38.196 38.487 -0.026 0.000 1.036 602 N HN 0.472 nan 8.380 nan 0.000 0.449 603 D N 0.000 120.272 120.400 -0.214 0.000 6.856 603 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 603 D CA 0.000 53.842 54.000 -0.263 0.000 0.868 603 D CB 0.000 40.702 40.800 -0.164 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683