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 3kqx_1_A DATA FIRST_RESID 85 DATA SEQUENCE ASEVPQVVSL DPTSIPIEYN TPIHDIKVQV YDIKGGCNVE EGLTIFLVNN DATA SEQUENCE PGKENGPVKI SSKVNDKQVS EFLKDENMEK FNVKLGTSKH FYMFNDNKNS DATA SEQUENCE VAVGYVGCGS VADLSEADMK RVVLSLVTML HDNKLSKLTV VFEINVDKNL DATA SEQUENCE FRFFLETLFY EYMTDERFKS TDXXXXXEYI KHLGVYINNA DTYKEEVEKA DATA SEQUENCE RVYYFGTYYA SQLIAAPSNY CNPVSLSNAA VELAQKLNLE YKILGVKELE DATA SEQUENCE ELKMGAYLSV GKGSMYPNKF IHLTYKSKGD VKKKIALVGK GITFDSGGYN DATA SEQUENCE LKAAPGSMID LMKFDMSGCA AVLGCAYCVG TLKPENVEIH FLSAVCENMV DATA SEQUENCE SKNSYRPGDI ITASNGKTIE VGNTDAEGRL TLADALVYAE KLGVDYIVDI DATA SEQUENCE ATLTGAMLYS LGTSYAGVFG NNEELINKIL QSSKTSNEPV WWLPIINEYR DATA SEQUENCE ATLNSKYADI NQISSSVKAS SIVASLFLKE FVQNTAWAHI DIAGVSWNFK DATA SEQUENCE ARKPKGFGVR LLTEFVLND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 85 A HA 0.000 nan 4.320 nan 0.000 0.244 85 A C 0.000 177.625 177.584 0.068 0.000 1.274 85 A CA 0.000 52.069 52.037 0.054 0.000 0.836 85 A CB 0.000 19.018 19.000 0.029 0.000 0.831 86 S N 0.809 116.548 115.700 0.065 0.000 2.648 86 S HA 0.674 5.144 4.470 -0.000 0.000 0.305 86 S C -0.624 174.013 174.600 0.061 0.000 1.094 86 S CA -0.697 57.542 58.200 0.066 0.000 0.983 86 S CB 1.250 64.495 63.200 0.075 0.000 1.101 86 S HN 0.690 nan 8.310 nan 0.000 0.514 87 E N 1.545 121.780 120.200 0.058 0.000 2.289 87 E HA 0.225 4.575 4.350 -0.000 0.000 0.278 87 E C -0.675 175.968 176.600 0.072 0.000 1.032 87 E CA -0.238 56.195 56.400 0.055 0.000 0.854 87 E CB 0.961 30.687 29.700 0.044 0.000 1.046 87 E HN 0.272 nan 8.360 nan 0.000 0.409 88 V N 6.474 126.434 119.914 0.077 0.000 2.427 88 V HA 0.111 4.231 4.120 -0.000 0.000 0.268 88 V C -1.730 174.432 176.094 0.112 0.000 1.046 88 V CA -1.290 61.080 62.300 0.116 0.000 0.970 88 V CB 0.515 32.392 31.823 0.091 0.000 1.001 88 V HN 0.519 nan 8.190 nan 0.000 0.476 89 P HA 0.267 nan 4.420 nan 0.000 0.272 89 P C -0.867 176.460 177.300 0.045 0.000 1.223 89 P CA -0.322 62.803 63.100 0.041 0.000 0.784 89 P CB 0.772 32.446 31.700 -0.043 0.000 0.923 90 Q N 0.146 119.944 119.800 -0.004 0.000 2.397 90 Q HA 0.308 4.648 4.340 -0.000 0.000 0.275 90 Q C 0.588 176.564 176.000 -0.040 0.000 1.090 90 Q CA -0.917 54.881 55.803 -0.008 0.000 0.809 90 Q CB 2.418 31.154 28.738 -0.004 0.000 1.362 90 Q HN 0.035 nan 8.270 nan 0.000 0.431 91 V N 0.542 120.428 119.914 -0.047 0.000 2.426 91 V HA 0.007 4.127 4.120 -0.000 0.000 0.242 91 V C 0.666 176.738 176.094 -0.036 0.000 1.036 91 V CA 0.792 63.062 62.300 -0.051 0.000 1.044 91 V CB 0.409 32.198 31.823 -0.058 0.000 0.688 91 V HN 0.636 nan 8.190 nan 0.000 0.462 92 V N -2.210 117.685 119.914 -0.032 0.000 2.960 92 V HA 0.574 4.694 4.120 -0.000 0.000 0.315 92 V C 1.199 177.279 176.094 -0.023 0.000 1.087 92 V CA 0.087 62.371 62.300 -0.026 0.000 0.982 92 V CB 1.427 33.234 31.823 -0.026 0.000 1.039 92 V HN 0.257 nan 8.190 nan 0.000 0.437 93 S N 1.612 117.302 115.700 -0.017 0.000 2.442 93 S HA -0.064 4.406 4.470 -0.000 0.000 0.236 93 S C 1.369 175.959 174.600 -0.016 0.000 1.007 93 S CA 1.491 59.683 58.200 -0.012 0.000 0.965 93 S CB -0.807 62.389 63.200 -0.007 0.000 0.773 93 S HN 0.751 nan 8.310 nan 0.000 0.504 94 L N 0.965 122.175 121.223 -0.021 0.000 2.554 94 L HA 0.175 4.515 4.340 -0.000 0.000 0.226 94 L C 0.108 176.945 176.870 -0.055 0.000 1.137 94 L CA 0.049 54.873 54.840 -0.026 0.000 0.863 94 L CB -0.558 41.490 42.059 -0.018 0.000 0.985 94 L HN 0.186 nan 8.230 nan 0.000 0.451 95 D N 2.235 122.598 120.400 -0.060 0.000 2.425 95 D HA 0.132 4.772 4.640 -0.000 0.000 0.247 95 D C -1.997 174.229 176.300 -0.124 0.000 1.147 95 D CA -1.115 52.826 54.000 -0.099 0.000 0.879 95 D CB 0.918 41.687 40.800 -0.053 0.000 1.179 95 D HN 0.003 nan 8.370 nan 0.000 0.456 96 P HA 0.071 nan 4.420 nan 0.000 0.275 96 P C 0.400 177.633 177.300 -0.112 0.000 1.228 96 P CA -0.231 62.728 63.100 -0.234 0.000 0.786 96 P CB 0.678 32.000 31.700 -0.630 0.000 0.927 97 T N -2.795 111.745 114.554 -0.023 0.000 3.085 97 T HA 0.304 4.654 4.350 -0.000 0.000 0.264 97 T C 0.424 175.149 174.700 0.043 0.000 1.019 97 T CA -0.195 61.915 62.100 0.016 0.000 0.910 97 T CB -0.492 68.391 68.868 0.025 0.000 1.059 97 T HN 0.587 nan 8.240 nan 0.000 0.542 98 S N 0.307 116.052 115.700 0.075 0.000 2.588 98 S HA 0.652 5.122 4.470 -0.000 0.000 0.269 98 S C -1.158 173.550 174.600 0.180 0.000 1.157 98 S CA -1.226 57.033 58.200 0.097 0.000 0.824 98 S CB 0.692 63.943 63.200 0.084 0.000 1.126 98 S HN 0.281 nan 8.310 nan 0.000 0.464 99 I N 2.626 123.281 120.570 0.140 0.000 2.371 99 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 99 I C -2.045 174.109 176.117 0.063 0.000 1.028 99 I CA -2.014 59.377 61.300 0.152 0.000 1.345 99 I CB 0.866 38.903 38.000 0.062 0.000 1.407 99 I HN 0.493 nan 8.210 nan 0.000 0.501 100 P HA 0.235 nan 4.420 nan 0.000 0.271 100 P C -0.882 176.312 177.300 -0.177 0.000 1.220 100 P CA 0.047 63.075 63.100 -0.120 0.000 0.768 100 P CB 0.927 32.456 31.700 -0.284 0.000 0.848 101 I N 1.980 122.455 120.570 -0.158 0.000 2.498 101 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 101 I C 0.421 176.374 176.117 -0.273 0.000 1.032 101 I CA -0.898 60.234 61.300 -0.280 0.000 1.073 101 I CB 1.834 39.585 38.000 -0.415 0.000 1.251 101 I HN 0.437 nan 8.210 nan 0.000 0.426 102 E N 5.002 125.081 120.200 -0.201 0.000 2.115 102 E HA 0.284 4.634 4.350 -0.000 0.000 0.282 102 E C -0.667 175.943 176.600 0.018 0.000 0.987 102 E CA -0.138 56.234 56.400 -0.046 0.000 0.797 102 E CB 0.884 30.615 29.700 0.051 0.000 1.086 102 E HN 0.493 nan 8.360 nan 0.000 0.397 103 Y N 2.381 122.734 120.300 0.087 0.000 2.353 103 Y HA 0.127 4.677 4.550 0.000 0.000 0.294 103 Y C 0.820 176.509 175.900 -0.353 0.000 1.135 103 Y CA -0.229 57.788 58.100 -0.139 0.000 1.176 103 Y CB 0.529 38.872 38.460 -0.195 0.000 1.124 103 Y HN 0.422 nan 8.280 nan 0.000 0.537 104 N N 1.918 120.607 118.700 -0.019 0.000 2.663 104 N HA 0.066 4.806 4.740 -0.000 0.000 0.250 104 N C -0.201 175.319 175.510 0.017 0.000 1.129 104 N CA 0.193 53.187 53.050 -0.093 0.000 0.995 104 N CB 0.505 38.944 38.487 -0.080 0.000 1.324 104 N HN 0.249 nan 8.380 nan 0.000 0.512 105 T N -1.419 113.249 114.554 0.189 0.000 2.881 105 T HA 0.372 4.722 4.350 -0.000 0.000 0.278 105 T C -1.725 172.882 174.700 -0.154 0.000 0.982 105 T CA -1.687 60.439 62.100 0.043 0.000 0.989 105 T CB 1.948 70.872 68.868 0.093 0.000 1.058 105 T HN -0.011 nan 8.240 nan 0.000 0.529 106 P HA 0.043 nan 4.420 nan 0.000 0.223 106 P C 1.562 178.544 177.300 -0.530 0.000 1.151 106 P CA 0.360 63.116 63.100 -0.572 0.000 0.787 106 P CB -0.083 30.880 31.700 -1.229 0.000 0.788 107 I N -0.961 119.239 120.570 -0.617 0.000 2.286 107 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 107 I C 1.880 177.601 176.117 -0.660 0.000 1.115 107 I CA 1.760 62.613 61.300 -0.746 0.000 1.392 107 I CB -1.791 35.465 38.000 -1.239 0.000 1.065 107 I HN 0.174 nan 8.210 nan 0.000 0.418 108 H N 0.679 119.554 119.070 -0.324 0.000 2.491 108 H HA -0.093 4.463 4.556 0.000 0.000 0.290 108 H C 1.412 176.618 175.328 -0.204 0.000 1.050 108 H CA 1.141 57.051 56.048 -0.229 0.000 1.309 108 H CB -0.006 29.663 29.762 -0.156 0.000 1.392 108 H HN 0.323 nan 8.280 nan 0.000 0.554 109 D N 0.286 120.610 120.400 -0.126 0.000 2.347 109 D HA 0.016 4.656 4.640 -0.000 0.000 0.213 109 D C 0.363 176.571 176.300 -0.153 0.000 0.985 109 D CA 0.287 54.215 54.000 -0.120 0.000 0.879 109 D CB 0.248 40.974 40.800 -0.122 0.000 0.919 109 D HN 0.370 nan 8.370 nan 0.000 0.526 110 I N 1.757 122.210 120.570 -0.195 0.000 2.517 110 I HA -0.029 4.141 4.170 -0.000 0.000 0.285 110 I C 0.739 176.788 176.117 -0.114 0.000 1.106 110 I CA 0.123 61.324 61.300 -0.165 0.000 1.402 110 I CB 0.488 38.397 38.000 -0.152 0.000 1.399 110 I HN -0.442 nan 8.210 nan 0.000 0.535 111 K N 5.740 126.085 120.400 -0.092 0.000 2.312 111 K HA 0.400 4.720 4.320 -0.000 0.000 0.287 111 K C -0.868 175.778 176.600 0.077 0.000 1.062 111 K CA -0.429 55.868 56.287 0.016 0.000 0.934 111 K CB 1.344 33.905 32.500 0.101 0.000 1.027 111 K HN 0.337 nan 8.250 nan 0.000 0.478 112 V N 4.379 124.330 119.914 0.062 0.000 2.398 112 V HA 0.207 4.327 4.120 -0.000 0.000 0.286 112 V C -0.181 175.915 176.094 0.003 0.000 1.026 112 V CA -0.780 61.565 62.300 0.075 0.000 0.868 112 V CB 1.408 33.303 31.823 0.119 0.000 0.982 112 V HN 0.672 nan 8.190 nan 0.000 0.443 113 Q N 3.188 122.946 119.800 -0.070 0.000 2.356 113 Q HA 0.638 4.978 4.340 -0.000 0.000 0.270 113 Q C -1.335 174.342 176.000 -0.539 0.000 1.058 113 Q CA -0.613 54.997 55.803 -0.322 0.000 0.802 113 Q CB 3.033 31.545 28.738 -0.376 0.000 1.303 113 Q HN 0.534 nan 8.270 nan 0.000 0.444 114 V N 3.277 122.827 119.914 -0.607 0.000 2.448 114 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 114 V C -1.137 174.558 176.094 -0.666 0.000 1.025 114 V CA -0.666 61.339 62.300 -0.491 0.000 0.859 114 V CB 0.820 32.521 31.823 -0.203 0.000 0.988 114 V HN 0.614 nan 8.190 nan 0.000 0.431 115 Y N 1.213 121.318 120.300 -0.325 0.000 2.524 115 Y HA 0.544 5.094 4.550 -0.000 0.000 0.344 115 Y C 0.033 175.808 175.900 -0.210 0.000 1.012 115 Y CA -1.100 56.788 58.100 -0.353 0.000 1.068 115 Y CB 1.410 39.439 38.460 -0.719 0.000 1.249 115 Y HN 0.574 nan 8.280 nan 0.000 0.468 116 D N 1.140 121.587 120.400 0.079 0.000 2.277 116 D HA 0.214 4.854 4.640 -0.000 0.000 0.249 116 D C 0.840 177.249 176.300 0.183 0.000 1.134 116 D CA 0.187 54.239 54.000 0.087 0.000 0.863 116 D CB 0.886 41.723 40.800 0.062 0.000 1.143 116 D HN 0.595 nan 8.370 nan 0.000 0.458 117 I N 2.613 123.299 120.570 0.194 0.000 2.423 117 I HA -0.302 3.868 4.170 -0.000 0.000 0.254 117 I C 2.081 178.290 176.117 0.153 0.000 1.151 117 I CA 0.787 62.226 61.300 0.231 0.000 1.421 117 I CB 0.050 38.149 38.000 0.164 0.000 1.079 117 I HN 0.273 nan 8.210 nan 0.000 0.431 118 K N 0.170 120.635 120.400 0.109 0.000 2.209 118 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 118 K C 1.880 178.526 176.600 0.077 0.000 1.048 118 K CA 1.007 57.341 56.287 0.077 0.000 0.940 118 K CB -1.200 31.334 32.500 0.057 0.000 0.729 118 K HN 0.685 nan 8.250 nan 0.000 0.451 119 G N -0.185 108.674 108.800 0.099 0.000 2.848 119 G HA2 0.350 4.310 3.960 -0.000 0.000 0.208 119 G HA3 0.350 4.310 3.960 -0.000 0.000 0.208 119 G C 0.691 175.641 174.900 0.085 0.000 1.152 119 G CA 0.354 45.506 45.100 0.086 0.000 0.789 119 G HN 0.792 nan 8.290 nan 0.000 0.531 120 G N -1.708 107.147 108.800 0.092 0.000 2.787 120 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.685 120 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.685 120 G C -0.285 174.625 174.900 0.018 0.000 1.437 120 G CA -0.447 44.679 45.100 0.045 0.000 0.872 120 G HN 0.682 nan 8.290 nan 0.000 0.566 121 C N 1.997 121.202 119.300 -0.157 0.000 2.295 121 C HA 0.607 5.067 4.460 -0.000 0.000 0.331 121 C C 0.379 175.230 174.990 -0.231 0.000 1.280 121 C CA -1.240 57.482 59.018 -0.494 0.000 1.746 121 C CB 0.456 27.782 27.740 -0.689 0.000 2.328 121 C HN 0.705 nan 8.230 nan 0.000 0.521 122 N N 1.387 119.996 118.700 -0.151 0.000 2.518 122 N HA 0.512 5.252 4.740 -0.000 0.000 0.283 122 N C -0.789 174.675 175.510 -0.077 0.000 1.119 122 N CA -0.223 52.783 53.050 -0.073 0.000 0.983 122 N CB 1.354 39.816 38.487 -0.041 0.000 1.139 122 N HN 0.431 nan 8.380 nan 0.000 0.465 123 V N 2.072 121.961 119.914 -0.042 0.000 2.385 123 V HA 0.297 4.417 4.120 -0.000 0.000 0.277 123 V C -0.001 176.087 176.094 -0.011 0.000 1.012 123 V CA -0.363 61.924 62.300 -0.023 0.000 0.832 123 V CB 0.649 32.475 31.823 0.005 0.000 1.028 123 V HN 0.683 nan 8.190 nan 0.000 0.436 124 E N 2.451 122.648 120.200 -0.005 0.000 4.442 124 E HA 0.361 4.711 4.350 -0.000 0.000 0.185 124 E C -0.348 176.254 176.600 0.003 0.000 1.080 124 E CA -0.867 55.530 56.400 -0.005 0.000 0.993 124 E CB 0.507 30.204 29.700 -0.005 0.000 1.905 124 E HN 0.598 nan 8.360 nan 0.000 0.416 125 E N 1.572 121.778 120.200 0.010 0.000 2.416 125 E HA 0.275 4.625 4.350 -0.000 0.000 0.254 125 E C 0.766 177.386 176.600 0.034 0.000 1.241 125 E CA 0.495 56.907 56.400 0.020 0.000 0.969 125 E CB 0.486 30.202 29.700 0.025 0.000 0.999 125 E HN 0.659 nan 8.360 nan 0.000 0.481 126 G N 0.049 108.875 108.800 0.042 0.000 2.512 126 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 126 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 126 G C -1.011 173.913 174.900 0.040 0.000 1.199 126 G CA 0.145 45.275 45.100 0.050 0.000 0.941 126 G HN 0.809 nan 8.290 nan 0.000 0.569 127 L N 0.234 121.477 121.223 0.033 0.000 2.410 127 L HA 0.798 5.138 4.340 -0.000 0.000 0.270 127 L C -0.012 176.857 176.870 -0.002 0.000 0.983 127 L CA -0.110 54.743 54.840 0.022 0.000 0.822 127 L CB 2.225 44.293 42.059 0.015 0.000 1.285 127 L HN 0.839 nan 8.230 nan 0.000 0.409 128 T N 6.236 120.784 114.554 -0.010 0.000 2.786 128 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 128 T C -0.520 174.129 174.700 -0.085 0.000 0.992 128 T CA -0.256 61.806 62.100 -0.062 0.000 0.954 128 T CB 0.740 69.570 68.868 -0.064 0.000 0.934 128 T HN 0.298 nan 8.240 nan 0.000 0.440 129 I N 3.819 124.295 120.570 -0.157 0.000 2.378 129 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 129 I C -0.476 175.510 176.117 -0.219 0.000 0.992 129 I CA -1.116 60.106 61.300 -0.130 0.000 1.154 129 I CB 1.081 38.992 38.000 -0.149 0.000 1.315 129 I HN 0.533 nan 8.210 nan 0.000 0.448 130 F N 5.689 125.602 119.950 -0.061 0.000 2.394 130 F HA 0.413 4.940 4.527 -0.000 0.000 0.340 130 F C 0.416 176.170 175.800 -0.078 0.000 1.105 130 F CA -0.504 57.461 58.000 -0.058 0.000 1.124 130 F CB 0.960 39.958 39.000 -0.002 0.000 1.145 130 F HN 0.134 nan 8.300 nan 0.000 0.505 131 L N 5.183 126.385 121.223 -0.035 0.000 2.262 131 L HA 0.564 4.904 4.340 -0.000 0.000 0.288 131 L C -0.667 176.200 176.870 -0.004 0.000 1.035 131 L CA -0.894 53.879 54.840 -0.112 0.000 0.820 131 L CB 0.710 42.507 42.059 -0.437 0.000 1.204 131 L HN 0.411 nan 8.230 nan 0.000 0.424 132 V N 0.577 120.526 119.914 0.058 0.000 2.656 132 V HA 0.722 4.842 4.120 -0.000 0.000 0.307 132 V C -0.668 175.446 176.094 0.034 0.000 1.051 132 V CA -0.601 61.722 62.300 0.038 0.000 0.893 132 V CB 1.795 33.608 31.823 -0.017 0.000 0.999 132 V HN 0.817 nan 8.190 nan 0.000 0.426 133 N N 2.053 120.767 118.700 0.023 0.000 2.966 133 N HA 0.563 5.303 4.740 -0.000 0.000 0.314 133 N C -1.184 174.334 175.510 0.015 0.000 1.397 133 N CA -0.825 52.242 53.050 0.029 0.000 0.776 133 N CB 1.687 40.197 38.487 0.039 0.000 1.576 133 N HN 0.682 nan 8.380 nan 0.000 0.592 134 N N -0.596 118.116 118.700 0.020 0.000 2.732 134 N HA 0.375 5.115 4.740 -0.000 0.000 0.247 134 N C -3.111 172.411 175.510 0.019 0.000 1.305 134 N CA -0.946 52.111 53.050 0.012 0.000 0.762 134 N CB 1.274 39.763 38.487 0.004 0.000 1.361 134 N HN 0.385 nan 8.380 nan 0.000 0.545 135 P HA 0.246 nan 4.420 nan 0.000 0.271 135 P C 0.931 178.244 177.300 0.021 0.000 1.220 135 P CA 0.649 63.764 63.100 0.025 0.000 0.768 135 P CB 0.744 32.460 31.700 0.027 0.000 0.848 136 G N 1.084 109.897 108.800 0.023 0.000 2.396 136 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.242 136 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.242 136 G C 0.479 175.389 174.900 0.017 0.000 1.069 136 G CA 0.416 45.528 45.100 0.019 0.000 0.633 136 G HN 0.875 nan 8.290 nan 0.000 0.517 137 K N 1.328 121.737 120.400 0.016 0.000 2.244 137 K HA 0.683 5.003 4.320 -0.000 0.000 0.263 137 K C 0.117 176.729 176.600 0.020 0.000 1.103 137 K CA 0.479 56.775 56.287 0.015 0.000 0.966 137 K CB 0.229 32.734 32.500 0.009 0.000 1.429 137 K HN 0.725 nan 8.250 nan 0.000 0.434 138 E N 2.549 122.762 120.200 0.022 0.000 2.558 138 E HA -0.019 4.331 4.350 -0.000 0.000 0.255 138 E C 0.069 176.686 176.600 0.028 0.000 0.968 138 E CA 0.255 56.671 56.400 0.026 0.000 0.939 138 E CB -0.136 29.578 29.700 0.024 0.000 0.921 138 E HN 0.824 nan 8.360 nan 0.000 0.477 139 N N 0.467 119.189 118.700 0.037 0.000 2.701 139 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 139 N C 0.228 175.760 175.510 0.038 0.000 1.046 139 N CA 1.113 54.190 53.050 0.045 0.000 0.733 139 N CB -1.383 37.132 38.487 0.046 0.000 0.973 139 N HN 0.685 nan 8.380 nan 0.000 0.541 140 G N -0.024 108.793 108.800 0.027 0.000 2.634 140 G HA2 0.379 4.339 3.960 -0.000 0.000 0.255 140 G HA3 0.379 4.339 3.960 -0.000 0.000 0.255 140 G C -2.153 172.753 174.900 0.010 0.000 1.205 140 G CA -0.750 44.358 45.100 0.015 0.000 0.884 140 G HN 0.095 nan 8.290 nan 0.000 0.549 141 P HA 0.118 nan 4.420 nan 0.000 0.272 141 P C -0.037 177.233 177.300 -0.049 0.000 1.223 141 P CA -0.281 62.808 63.100 -0.019 0.000 0.784 141 P CB 0.997 32.677 31.700 -0.034 0.000 0.923 142 V N 3.744 123.608 119.914 -0.084 0.000 2.521 142 V HA 0.085 4.205 4.120 -0.000 0.000 0.286 142 V C 0.874 176.888 176.094 -0.134 0.000 1.034 142 V CA 0.515 62.707 62.300 -0.179 0.000 1.045 142 V CB -0.383 31.211 31.823 -0.383 0.000 0.974 142 V HN 0.474 nan 8.190 nan 0.000 0.480 143 K N 5.231 125.555 120.400 -0.127 0.000 2.426 143 K HA 0.553 4.873 4.320 -0.000 0.000 0.254 143 K C -1.192 175.327 176.600 -0.135 0.000 0.936 143 K CA -0.747 55.471 56.287 -0.115 0.000 0.801 143 K CB 2.067 34.522 32.500 -0.075 0.000 1.139 143 K HN 0.407 nan 8.250 nan 0.000 0.424 144 I N 3.418 123.880 120.570 -0.181 0.000 2.301 144 I HA 0.016 4.186 4.170 -0.000 0.000 0.292 144 I C 1.445 177.485 176.117 -0.127 0.000 1.046 144 I CA 0.266 61.424 61.300 -0.237 0.000 1.282 144 I CB 0.829 38.534 38.000 -0.492 0.000 1.409 144 I HN 0.741 nan 8.210 nan 0.000 0.484 145 S N 3.416 119.088 115.700 -0.047 0.000 2.456 145 S HA 0.090 4.560 4.470 -0.000 0.000 0.224 145 S C 0.941 175.553 174.600 0.021 0.000 1.035 145 S CA -0.272 57.922 58.200 -0.010 0.000 0.940 145 S CB 0.034 63.240 63.200 0.010 0.000 0.799 145 S HN 0.539 nan 8.310 nan 0.000 0.508 146 S N 2.228 117.972 115.700 0.072 0.000 2.573 146 S HA 0.211 4.681 4.470 -0.000 0.000 0.277 146 S C -0.050 174.584 174.600 0.057 0.000 1.346 146 S CA -0.481 57.774 58.200 0.092 0.000 1.034 146 S CB 0.493 63.791 63.200 0.163 0.000 0.879 146 S HN 0.560 nan 8.310 nan 0.000 0.528 147 K N 1.401 121.825 120.400 0.040 0.000 2.298 147 K HA 0.312 4.632 4.320 -0.000 0.000 0.280 147 K C -1.283 175.326 176.600 0.016 0.000 1.032 147 K CA -0.309 55.991 56.287 0.021 0.000 0.958 147 K CB 0.367 32.877 32.500 0.018 0.000 0.978 147 K HN 0.348 nan 8.250 nan 0.000 0.472 148 V N 4.502 124.422 119.914 0.010 0.000 2.448 148 V HA 0.126 4.246 4.120 -0.000 0.000 0.295 148 V C -0.367 175.723 176.094 -0.007 0.000 1.025 148 V CA -1.022 61.281 62.300 0.005 0.000 0.859 148 V CB 1.541 33.388 31.823 0.040 0.000 0.988 148 V HN 0.793 nan 8.190 nan 0.000 0.431 149 N N 4.102 122.791 118.700 -0.019 0.000 3.111 149 N HA 0.148 4.888 4.740 -0.000 0.000 0.302 149 N C -0.408 175.096 175.510 -0.009 0.000 1.317 149 N CA 0.224 53.267 53.050 -0.012 0.000 1.151 149 N CB -0.096 38.383 38.487 -0.014 0.000 1.456 149 N HN 0.747 nan 8.380 nan 0.000 0.547 150 D N -0.851 119.546 120.400 -0.006 0.000 2.931 150 D HA 0.159 4.799 4.640 -0.000 0.000 0.215 150 D C 0.544 176.843 176.300 -0.003 0.000 1.297 150 D CA -0.269 53.730 54.000 -0.003 0.000 0.892 150 D CB 1.188 41.988 40.800 -0.001 0.000 1.642 150 D HN 0.092 nan 8.370 nan 0.000 0.560 151 K N 2.505 122.903 120.400 -0.002 0.000 2.062 151 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 151 K C 1.770 178.366 176.600 -0.005 0.000 1.051 151 K CA 1.300 57.584 56.287 -0.005 0.000 0.941 151 K CB -0.580 31.918 32.500 -0.004 0.000 0.719 151 K HN 0.461 nan 8.250 nan 0.000 0.440 152 Q N 0.414 120.215 119.800 0.002 0.000 2.030 152 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 152 Q C 2.326 178.324 176.000 -0.004 0.000 0.986 152 Q CA 1.734 57.541 55.803 0.006 0.000 0.843 152 Q CB -0.854 27.898 28.738 0.023 0.000 0.904 152 Q HN 0.395 nan 8.270 nan 0.000 0.420 153 V N 1.038 120.951 119.914 -0.002 0.000 2.343 153 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 153 V C 2.366 178.448 176.094 -0.021 0.000 1.051 153 V CA 1.903 64.201 62.300 -0.002 0.000 1.036 153 V CB -0.738 31.097 31.823 0.020 0.000 0.654 153 V HN 0.276 nan 8.190 nan 0.000 0.451 154 S N -0.245 115.442 115.700 -0.022 0.000 2.368 154 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 154 S C 2.009 176.578 174.600 -0.052 0.000 1.030 154 S CA 1.748 59.925 58.200 -0.038 0.000 0.999 154 S CB -0.305 62.878 63.200 -0.028 0.000 0.844 154 S HN 0.712 nan 8.310 nan 0.000 0.459 155 E N 1.419 121.595 120.200 -0.040 0.000 2.051 155 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 155 E C 1.678 178.241 176.600 -0.063 0.000 0.991 155 E CA 1.266 57.640 56.400 -0.044 0.000 0.799 155 E CB -0.621 29.062 29.700 -0.027 0.000 0.748 155 E HN 0.490 nan 8.360 nan 0.000 0.449 156 F N 0.445 120.356 119.950 -0.064 0.000 2.120 156 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 156 F C 1.551 177.258 175.800 -0.155 0.000 1.095 156 F CA 1.442 59.381 58.000 -0.101 0.000 1.249 156 F CB 0.085 39.031 39.000 -0.090 0.000 0.995 156 F HN 0.046 nan 8.300 nan 0.000 0.480 157 L N 0.914 122.051 121.223 -0.144 0.000 2.629 157 L HA 0.057 4.397 4.340 -0.000 0.000 0.230 157 L C 0.743 177.517 176.870 -0.159 0.000 1.151 157 L CA -0.305 54.423 54.840 -0.186 0.000 0.924 157 L CB -0.903 41.017 42.059 -0.232 0.000 1.137 157 L HN 0.042 nan 8.230 nan 0.000 0.457 158 K N -0.655 119.673 120.400 -0.120 0.000 2.336 158 K HA -0.024 4.296 4.320 -0.000 0.000 0.262 158 K C -0.008 176.531 176.600 -0.101 0.000 0.992 158 K CA -0.284 55.943 56.287 -0.099 0.000 0.927 158 K CB 0.909 33.363 32.500 -0.077 0.000 0.956 158 K HN -0.115 nan 8.250 nan 0.000 0.495 159 D N 1.553 121.901 120.400 -0.087 0.000 2.149 159 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 159 D C 1.594 177.843 176.300 -0.085 0.000 0.990 159 D CA 1.515 55.465 54.000 -0.084 0.000 0.839 159 D CB -0.084 40.675 40.800 -0.068 0.000 0.948 159 D HN 0.789 nan 8.370 nan 0.000 0.460 160 E N 0.239 120.391 120.200 -0.080 0.000 2.085 160 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 160 E C 1.567 178.103 176.600 -0.107 0.000 0.994 160 E CA 0.945 57.295 56.400 -0.083 0.000 0.801 160 E CB 0.190 29.848 29.700 -0.070 0.000 0.743 160 E HN 0.140 nan 8.360 nan 0.000 0.453 161 N N -0.279 118.354 118.700 -0.112 0.000 2.250 161 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 161 N C 1.553 176.976 175.510 -0.145 0.000 1.017 161 N CA 0.923 53.892 53.050 -0.135 0.000 0.866 161 N CB -0.055 38.353 38.487 -0.132 0.000 0.985 161 N HN 0.247 nan 8.380 nan 0.000 0.429 162 M N 1.109 120.652 119.600 -0.095 0.000 2.447 162 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 162 M C 1.679 177.953 176.300 -0.042 0.000 1.095 162 M CA 0.704 56.002 55.300 -0.004 0.000 1.125 162 M CB -0.676 31.889 32.600 -0.059 0.000 1.389 162 M HN 0.310 nan 8.290 nan 0.000 0.459 163 E N 0.862 120.998 120.200 -0.106 0.000 2.338 163 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 163 E C 1.546 178.060 176.600 -0.143 0.000 1.007 163 E CA 1.213 57.553 56.400 -0.100 0.000 0.849 163 E CB -0.533 29.115 29.700 -0.087 0.000 0.774 163 E HN 0.440 nan 8.360 nan 0.000 0.506 164 K N 0.206 120.434 120.400 -0.287 0.000 2.504 164 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 164 K C 0.012 176.369 176.600 -0.404 0.000 1.036 164 K CA 0.359 56.409 56.287 -0.396 0.000 0.984 164 K CB -0.956 31.226 32.500 -0.531 0.000 0.788 164 K HN 0.167 nan 8.250 nan 0.000 0.488 165 F N 1.680 121.645 119.950 0.025 0.000 2.523 165 F HA 0.562 5.089 4.527 -0.000 0.000 0.329 165 F C 0.340 176.155 175.800 0.024 0.000 1.061 165 F CA -1.896 56.155 58.000 0.085 0.000 0.967 165 F CB 1.372 40.479 39.000 0.178 0.000 1.218 165 F HN 0.303 nan 8.300 nan 0.000 0.480 166 N N -1.370 117.512 118.700 0.303 0.000 2.453 166 N HA 0.476 5.216 4.740 -0.000 0.000 0.290 166 N C -0.363 175.262 175.510 0.192 0.000 1.250 166 N CA -0.826 52.321 53.050 0.162 0.000 0.815 166 N CB 1.451 40.010 38.487 0.119 0.000 1.381 166 N HN 0.397 nan 8.380 nan 0.000 0.510 167 V N -3.398 116.583 119.914 0.113 0.000 3.633 167 V HA 0.239 4.359 4.120 -0.000 0.000 0.283 167 V C 0.731 176.900 176.094 0.124 0.000 1.305 167 V CA -0.254 62.121 62.300 0.124 0.000 1.153 167 V CB -1.409 30.445 31.823 0.052 0.000 0.950 167 V HN 0.728 nan 8.190 nan 0.000 0.432 168 K N 1.432 121.902 120.400 0.117 0.000 2.530 168 K HA -0.011 4.309 4.320 -0.000 0.000 0.280 168 K C 0.011 176.657 176.600 0.077 0.000 1.004 168 K CA -0.270 56.067 56.287 0.084 0.000 1.071 168 K CB 0.316 32.861 32.500 0.075 0.000 0.876 168 K HN 0.508 nan 8.250 nan 0.000 0.487 169 L N 5.176 126.435 121.223 0.060 0.000 2.601 169 L HA 0.038 4.378 4.340 -0.000 0.000 0.277 169 L C 1.180 178.072 176.870 0.037 0.000 1.219 169 L CA 2.150 57.021 54.840 0.053 0.000 0.915 169 L CB 0.156 42.246 42.059 0.052 0.000 1.160 169 L HN 0.984 nan 8.230 nan 0.000 0.494 170 G N 2.067 110.881 108.800 0.023 0.000 2.253 170 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 170 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 170 G C 0.611 175.484 174.900 -0.044 0.000 0.998 170 G CA 0.327 45.422 45.100 -0.008 0.000 0.621 170 G HN 0.835 nan 8.290 nan 0.000 0.524 171 T N 1.457 115.995 114.554 -0.027 0.000 2.903 171 T HA 0.512 4.862 4.350 -0.000 0.000 0.314 171 T C 0.513 175.065 174.700 -0.248 0.000 1.078 171 T CA 1.048 63.105 62.100 -0.071 0.000 1.114 171 T CB 1.298 70.183 68.868 0.028 0.000 0.987 171 T HN 1.636 nan 8.240 nan 0.000 0.548 172 S N 1.361 116.831 115.700 -0.382 0.000 2.550 172 S HA 0.745 5.215 4.470 -0.000 0.000 0.270 172 S C -1.841 172.334 174.600 -0.709 0.000 1.145 172 S CA -1.170 56.607 58.200 -0.705 0.000 0.852 172 S CB 2.011 64.894 63.200 -0.527 0.000 1.119 172 S HN 0.446 nan 8.310 nan 0.000 0.465 173 K N 1.179 120.974 120.400 -1.009 0.000 2.502 173 K HA 0.441 4.761 4.320 -0.000 0.000 0.257 173 K C -1.759 174.257 176.600 -0.974 0.000 0.938 173 K CA -0.437 55.368 56.287 -0.803 0.000 0.819 173 K CB 1.711 33.710 32.500 -0.835 0.000 1.333 173 K HN 0.895 nan 8.250 nan 0.000 0.434 174 H N 0.759 119.492 119.070 -0.562 0.000 2.457 174 H HA 0.546 5.102 4.556 0.000 0.000 0.335 174 H C -0.772 174.411 175.328 -0.241 0.000 1.115 174 H CA -0.211 55.579 56.048 -0.430 0.000 1.219 174 H CB 0.786 30.435 29.762 -0.187 0.000 1.471 174 H HN 0.218 nan 8.280 nan 0.000 0.491 175 F N 1.690 121.704 119.950 0.106 0.000 2.546 175 F HA 0.316 4.843 4.527 -0.000 0.000 0.320 175 F C -0.719 175.172 175.800 0.151 0.000 1.076 175 F CA -1.315 56.748 58.000 0.104 0.000 0.928 175 F CB 0.985 40.023 39.000 0.064 0.000 1.189 175 F HN 0.454 nan 8.300 nan 0.000 0.465 176 Y N 4.957 125.364 120.300 0.178 0.000 2.406 176 Y HA 0.753 5.303 4.550 0.000 0.000 0.340 176 Y C -0.847 175.026 175.900 -0.045 0.000 0.975 176 Y CA -1.057 57.054 58.100 0.018 0.000 1.056 176 Y CB 1.597 40.041 38.460 -0.028 0.000 1.210 176 Y HN 0.693 nan 8.280 nan 0.000 0.448 177 M N 3.891 123.125 119.600 -0.611 0.000 2.833 177 M HA 0.529 5.009 4.480 -0.000 0.000 0.270 177 M C -2.314 173.527 176.300 -0.766 0.000 1.209 177 M CA -0.726 54.286 55.300 -0.480 0.000 0.826 177 M CB 2.269 34.792 32.600 -0.128 0.000 1.657 177 M HN 0.497 nan 8.290 nan 0.000 0.492 178 F N 2.312 122.137 119.950 -0.208 0.000 2.421 178 F HA 0.470 4.997 4.527 -0.000 0.000 0.337 178 F C 0.627 176.373 175.800 -0.090 0.000 1.105 178 F CA -0.297 57.611 58.000 -0.155 0.000 1.049 178 F CB 1.101 40.040 39.000 -0.102 0.000 1.139 178 F HN 0.765 nan 8.300 nan 0.000 0.479 179 N N 0.428 119.165 118.700 0.062 0.000 2.443 179 N HA 0.092 4.832 4.740 -0.000 0.000 0.294 179 N C 0.385 175.924 175.510 0.048 0.000 1.289 179 N CA -0.402 52.668 53.050 0.033 0.000 0.966 179 N CB 0.112 38.601 38.487 0.003 0.000 1.122 179 N HN 0.417 nan 8.380 nan 0.000 0.569 180 D N -1.170 119.246 120.400 0.026 0.000 2.263 180 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 180 D C 0.229 176.542 176.300 0.022 0.000 0.971 180 D CA 0.953 54.966 54.000 0.021 0.000 0.867 180 D CB -0.272 40.535 40.800 0.011 0.000 0.929 180 D HN 0.493 nan 8.370 nan 0.000 0.492 181 N N 0.059 118.776 118.700 0.027 0.000 2.276 181 N HA -0.002 4.738 4.740 -0.000 0.000 0.212 181 N C 0.663 176.199 175.510 0.043 0.000 1.127 181 N CA 0.589 53.656 53.050 0.028 0.000 0.834 181 N CB 0.736 39.236 38.487 0.021 0.000 1.014 181 N HN 0.155 nan 8.380 nan 0.000 0.491 182 K N -0.092 120.346 120.400 0.064 0.000 3.209 182 K HA -0.232 4.088 4.320 -0.000 0.000 0.289 182 K C -0.332 176.372 176.600 0.173 0.000 1.191 182 K CA 1.476 57.820 56.287 0.094 0.000 0.851 182 K CB -2.866 29.648 32.500 0.023 0.000 1.242 182 K HN 0.569 nan 8.250 nan 0.000 0.480 183 N N 0.401 119.185 118.700 0.140 0.000 2.456 183 N HA 0.503 5.243 4.740 -0.000 0.000 0.296 183 N C 0.166 175.696 175.510 0.035 0.000 1.102 183 N CA -0.084 53.036 53.050 0.117 0.000 0.924 183 N CB 1.657 40.172 38.487 0.046 0.000 1.186 183 N HN 0.554 nan 8.380 nan 0.000 0.492 184 S N 0.421 116.070 115.700 -0.086 0.000 2.565 184 S HA 0.471 4.941 4.470 -0.000 0.000 0.276 184 S C -0.028 174.365 174.600 -0.344 0.000 1.326 184 S CA -0.720 57.144 58.200 -0.560 0.000 1.045 184 S CB 0.458 63.291 63.200 -0.610 0.000 0.918 184 S HN 0.390 nan 8.310 nan 0.000 0.505 185 V N -0.804 118.856 119.914 -0.424 0.000 2.925 185 V HA 0.952 5.072 4.120 -0.000 0.000 0.311 185 V C -0.246 175.762 176.094 -0.143 0.000 1.104 185 V CA -1.049 61.136 62.300 -0.192 0.000 0.954 185 V CB 1.192 32.953 31.823 -0.103 0.000 1.022 185 V HN 1.318 nan 8.190 nan 0.000 0.427 186 A N 3.276 126.092 122.820 -0.006 0.000 2.276 186 A HA 0.910 5.230 4.320 -0.000 0.000 0.316 186 A C -0.498 177.134 177.584 0.080 0.000 1.229 186 A CA -0.566 51.518 52.037 0.079 0.000 0.851 186 A CB 1.137 20.201 19.000 0.108 0.000 1.165 186 A HN 1.411 nan 8.150 nan 0.000 0.513 187 V N 1.231 121.221 119.914 0.126 0.000 3.040 187 V HA 0.959 5.079 4.120 -0.000 0.000 0.312 187 V C 0.611 176.692 176.094 -0.021 0.000 1.115 187 V CA 0.140 62.531 62.300 0.152 0.000 0.998 187 V CB 2.113 34.116 31.823 0.299 0.000 1.042 187 V HN 1.461 nan 8.190 nan 0.000 0.433 188 G N 0.656 109.402 108.800 -0.090 0.000 2.554 188 G HA2 0.697 4.657 3.960 -0.000 0.000 0.306 188 G HA3 0.697 4.657 3.960 -0.000 0.000 0.306 188 G C -2.034 172.786 174.900 -0.133 0.000 1.320 188 G CA -0.283 44.517 45.100 -0.499 0.000 0.800 188 G HN 1.257 nan 8.290 nan 0.000 0.481 189 Y N -1.891 118.173 120.300 -0.393 0.000 2.597 189 Y HA 0.798 5.348 4.550 -0.000 0.000 0.340 189 Y C -1.371 174.402 175.900 -0.210 0.000 1.097 189 Y CA -1.556 56.444 58.100 -0.166 0.000 1.037 189 Y CB 1.656 40.076 38.460 -0.066 0.000 1.305 189 Y HN 0.511 nan 8.280 nan 0.000 0.463 190 V N 2.515 122.379 119.914 -0.083 0.000 2.495 190 V HA 0.687 4.807 4.120 -0.000 0.000 0.298 190 V C 0.489 176.662 176.094 0.132 0.000 1.031 190 V CA -0.476 61.734 62.300 -0.149 0.000 0.871 190 V CB 1.533 33.275 31.823 -0.135 0.000 0.988 190 V HN 1.144 nan 8.190 nan 0.000 0.432 191 G N 2.224 111.114 108.800 0.150 0.000 2.365 191 G HA2 0.257 4.217 3.960 -0.000 0.000 0.249 191 G HA3 0.257 4.217 3.960 -0.000 0.000 0.249 191 G C 0.437 175.392 174.900 0.092 0.000 1.288 191 G CA -0.138 45.083 45.100 0.201 0.000 0.887 191 G HN 0.905 nan 8.290 nan 0.000 0.524 192 C N 2.474 121.822 119.300 0.080 0.000 2.881 192 C HA 0.647 5.107 4.460 -0.000 0.000 0.290 192 C C 1.637 176.663 174.990 0.060 0.000 1.362 192 C CA -0.017 59.035 59.018 0.058 0.000 1.757 192 C CB -1.540 26.224 27.740 0.039 0.000 2.265 192 C HN 1.404 nan 8.230 nan 0.000 0.600 193 G N 2.039 110.877 108.800 0.063 0.000 2.553 193 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.242 193 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.242 193 G C 0.362 175.291 174.900 0.048 0.000 1.277 193 G CA 0.289 45.423 45.100 0.056 0.000 0.910 193 G HN 1.023 nan 8.290 nan 0.000 0.576 194 S N -1.690 114.036 115.700 0.043 0.000 2.952 194 S HA 0.560 5.030 4.470 -0.000 0.000 0.251 194 S C -0.128 174.494 174.600 0.037 0.000 1.021 194 S CA 0.582 58.804 58.200 0.037 0.000 1.067 194 S CB 0.729 63.948 63.200 0.032 0.000 1.002 194 S HN 1.413 nan 8.310 nan 0.000 0.574 195 V N 2.019 121.958 119.914 0.043 0.000 2.417 195 V HA 0.701 4.821 4.120 -0.000 0.000 0.291 195 V C 1.364 177.488 176.094 0.050 0.000 1.024 195 V CA -0.201 62.126 62.300 0.045 0.000 0.861 195 V CB 1.052 32.904 31.823 0.048 0.000 0.985 195 V HN 0.429 nan 8.190 nan 0.000 0.436 196 A N 2.938 125.787 122.820 0.047 0.000 1.930 196 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 196 A C 1.223 178.844 177.584 0.061 0.000 1.175 196 A CA 1.404 53.471 52.037 0.052 0.000 0.627 196 A CB -0.523 18.504 19.000 0.045 0.000 0.815 196 A HN 0.975 nan 8.150 nan 0.000 0.443 197 D N 0.146 120.582 120.400 0.060 0.000 2.412 197 D HA 0.576 5.216 4.640 -0.000 0.000 0.224 197 D C -0.367 175.977 176.300 0.072 0.000 1.093 197 D CA -0.531 53.509 54.000 0.067 0.000 0.850 197 D CB 0.210 41.045 40.800 0.058 0.000 1.046 197 D HN 0.326 nan 8.370 nan 0.000 0.507 198 L N 2.198 123.473 121.223 0.087 0.000 2.367 198 L HA 0.353 4.693 4.340 -0.000 0.000 0.275 198 L C 1.531 178.453 176.870 0.087 0.000 1.129 198 L CA -0.619 54.278 54.840 0.095 0.000 0.839 198 L CB 1.385 43.517 42.059 0.123 0.000 1.133 198 L HN 0.650 nan 8.230 nan 0.000 0.453 199 S N 1.793 117.541 115.700 0.080 0.000 2.624 199 S HA 0.028 4.498 4.470 -0.000 0.000 0.263 199 S C 1.045 175.679 174.600 0.056 0.000 1.287 199 S CA -0.489 57.748 58.200 0.061 0.000 0.990 199 S CB 1.270 64.514 63.200 0.073 0.000 0.950 199 S HN 0.757 nan 8.310 nan 0.000 0.561 200 E N 1.227 121.409 120.200 -0.031 0.000 2.097 200 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 200 E C 1.892 178.575 176.600 0.137 0.000 1.000 200 E CA 1.842 58.169 56.400 -0.122 0.000 0.804 200 E CB -0.766 28.734 29.700 -0.334 0.000 0.740 200 E HN 0.806 nan 8.360 nan 0.000 0.454 201 A N 1.067 123.963 122.820 0.127 0.000 1.968 201 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 201 A C 1.854 179.528 177.584 0.150 0.000 1.169 201 A CA 1.394 53.526 52.037 0.158 0.000 0.638 201 A CB -0.255 18.827 19.000 0.137 0.000 0.812 201 A HN 0.237 nan 8.150 nan 0.000 0.446 202 D N -0.609 119.872 120.400 0.134 0.000 2.097 202 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 202 D C 1.817 178.209 176.300 0.153 0.000 0.989 202 D CA 1.743 55.816 54.000 0.122 0.000 0.827 202 D CB -0.352 40.511 40.800 0.106 0.000 0.966 202 D HN 0.404 nan 8.370 nan 0.000 0.456 203 M N 1.177 120.905 119.600 0.214 0.000 2.117 203 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 203 M C 1.839 178.281 176.300 0.236 0.000 1.065 203 M CA 1.535 57.001 55.300 0.276 0.000 1.114 203 M CB -0.204 32.650 32.600 0.423 0.000 1.361 203 M HN -0.202 nan 8.290 nan 0.000 0.408 204 K N -0.760 119.795 120.400 0.258 0.000 2.063 204 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 204 K C 2.249 178.897 176.600 0.081 0.000 1.048 204 K CA 1.754 58.128 56.287 0.146 0.000 0.928 204 K CB -0.135 32.479 32.500 0.190 0.000 0.713 204 K HN 0.289 nan 8.250 nan 0.000 0.442 205 R N 0.225 120.782 120.500 0.094 0.000 2.073 205 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 205 R C 1.999 178.322 176.300 0.038 0.000 1.134 205 R CA 1.634 57.770 56.100 0.060 0.000 0.952 205 R CB -0.483 29.857 30.300 0.065 0.000 0.850 205 R HN 0.034 nan 8.270 nan 0.000 0.433 206 V N -0.155 119.795 119.914 0.060 0.000 2.380 206 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 206 V C 2.232 178.340 176.094 0.022 0.000 1.063 206 V CA 1.859 64.187 62.300 0.047 0.000 1.055 206 V CB -0.344 31.533 31.823 0.089 0.000 0.657 206 V HN 0.226 nan 8.190 nan 0.000 0.455 207 V N -0.510 119.410 119.914 0.010 0.000 2.379 207 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 207 V C 2.272 178.295 176.094 -0.118 0.000 1.044 207 V CA 1.722 63.960 62.300 -0.103 0.000 1.036 207 V CB -0.444 31.242 31.823 -0.227 0.000 0.664 207 V HN 0.437 nan 8.190 nan 0.000 0.453 208 L N -0.261 120.923 121.223 -0.065 0.000 2.042 208 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 208 L C 2.644 179.472 176.870 -0.071 0.000 1.076 208 L CA 1.718 56.526 54.840 -0.054 0.000 0.749 208 L CB -0.673 41.380 42.059 -0.010 0.000 0.893 208 L HN 0.305 nan 8.230 nan 0.000 0.432 209 S N -0.024 115.636 115.700 -0.067 0.000 2.356 209 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 209 S C 1.845 176.364 174.600 -0.135 0.000 1.032 209 S CA 1.293 59.437 58.200 -0.092 0.000 1.005 209 S CB -0.326 62.816 63.200 -0.097 0.000 0.867 209 S HN 0.245 nan 8.310 nan 0.000 0.449 210 L N 1.795 122.933 121.223 -0.142 0.000 2.046 210 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 210 L C 2.147 178.874 176.870 -0.239 0.000 1.077 210 L CA 1.571 56.304 54.840 -0.179 0.000 0.747 210 L CB -0.657 41.318 42.059 -0.139 0.000 0.896 210 L HN 0.130 nan 8.230 nan 0.000 0.432 211 V N -0.346 119.414 119.914 -0.257 0.000 2.515 211 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 211 V C 2.681 178.573 176.094 -0.338 0.000 1.058 211 V CA 1.896 63.977 62.300 -0.365 0.000 1.064 211 V CB -1.248 30.387 31.823 -0.312 0.000 0.675 211 V HN 0.779 nan 8.190 nan 0.000 0.461 212 T N -2.066 112.392 114.554 -0.159 0.000 2.929 212 T HA -0.204 4.146 4.350 -0.000 0.000 0.271 212 T C 1.653 176.327 174.700 -0.043 0.000 1.085 212 T CA 1.566 63.636 62.100 -0.050 0.000 1.125 212 T CB -0.383 68.477 68.868 -0.013 0.000 0.874 212 T HN 0.438 nan 8.240 nan 0.000 0.494 213 M N 0.121 119.663 119.600 -0.096 0.000 2.349 213 M HA 0.270 4.750 4.480 -0.000 0.000 0.266 213 M C 2.043 178.309 176.300 -0.057 0.000 1.076 213 M CA 0.963 56.246 55.300 -0.027 0.000 1.126 213 M CB -0.313 32.225 32.600 -0.103 0.000 1.392 213 M HN 0.224 nan 8.290 nan 0.000 0.440 214 L N -1.299 119.811 121.223 -0.189 0.000 2.209 214 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 214 L C 0.781 177.628 176.870 -0.038 0.000 1.094 214 L CA 0.126 54.843 54.840 -0.205 0.000 0.790 214 L CB -0.532 41.207 42.059 -0.532 0.000 0.932 214 L HN 0.226 nan 8.230 nan 0.000 0.447 215 H N 1.390 120.450 119.070 -0.017 0.000 2.732 215 H HA 0.016 4.572 4.556 -0.000 0.000 0.351 215 H C 0.148 175.456 175.328 -0.034 0.000 1.090 215 H CA -0.087 55.951 56.048 -0.017 0.000 1.431 215 H CB 0.565 30.316 29.762 -0.019 0.000 1.447 215 H HN 0.127 nan 8.280 nan 0.000 0.582 216 D N 0.581 121.033 120.400 0.086 0.000 3.012 216 D HA -0.227 4.413 4.640 -0.000 0.000 0.222 216 D C -0.284 176.012 176.300 -0.006 0.000 1.167 216 D CA 0.702 54.709 54.000 0.012 0.000 0.854 216 D CB -1.076 39.724 40.800 -0.001 0.000 1.107 216 D HN 0.497 nan 8.370 nan 0.000 0.421 217 N N 0.770 119.473 118.700 0.005 0.000 2.519 217 N HA 0.126 4.866 4.740 -0.000 0.000 0.286 217 N C -0.942 174.572 175.510 0.007 0.000 1.079 217 N CA -0.406 52.638 53.050 -0.009 0.000 0.878 217 N CB 1.021 39.498 38.487 -0.015 0.000 1.375 217 N HN -0.079 nan 8.380 nan 0.000 0.514 218 K N 3.633 124.035 120.400 0.004 0.000 2.294 218 K HA 0.270 4.590 4.320 -0.000 0.000 0.288 218 K C -0.355 176.263 176.600 0.030 0.000 1.072 218 K CA 0.113 56.409 56.287 0.015 0.000 0.960 218 K CB 0.526 33.032 32.500 0.010 0.000 1.043 218 K HN 0.405 nan 8.250 nan 0.000 0.455 219 L N 1.524 122.774 121.223 0.045 0.000 2.346 219 L HA 0.193 4.533 4.340 -0.000 0.000 0.274 219 L C 1.293 178.212 176.870 0.082 0.000 1.007 219 L CA -0.410 54.465 54.840 0.057 0.000 0.818 219 L CB 2.058 44.146 42.059 0.049 0.000 1.284 219 L HN 0.580 nan 8.230 nan 0.000 0.424 220 S N 0.655 116.412 115.700 0.094 0.000 2.478 220 S HA 0.076 4.546 4.470 -0.000 0.000 0.222 220 S C 0.376 175.082 174.600 0.177 0.000 1.008 220 S CA 0.121 58.399 58.200 0.131 0.000 0.928 220 S CB 0.193 63.480 63.200 0.144 0.000 0.781 220 S HN 0.624 nan 8.310 nan 0.000 0.518 221 K N -0.085 120.401 120.400 0.144 0.000 2.523 221 K HA 0.577 4.897 4.320 -0.000 0.000 0.257 221 K C -2.221 174.437 176.600 0.096 0.000 0.932 221 K CA -0.988 55.395 56.287 0.160 0.000 0.812 221 K CB 1.817 34.411 32.500 0.157 0.000 1.326 221 K HN 0.164 nan 8.250 nan 0.000 0.433 222 L N 2.019 123.295 121.223 0.088 0.000 2.346 222 L HA 0.624 4.964 4.340 -0.000 0.000 0.274 222 L C -1.421 175.498 176.870 0.082 0.000 1.007 222 L CA 0.224 55.089 54.840 0.043 0.000 0.818 222 L CB 2.324 44.373 42.059 -0.017 0.000 1.284 222 L HN 0.683 nan 8.230 nan 0.000 0.424 223 T N 3.946 118.537 114.554 0.061 0.000 2.848 223 T HA 0.669 5.019 4.350 -0.000 0.000 0.285 223 T C -1.075 173.639 174.700 0.023 0.000 0.995 223 T CA -0.419 61.745 62.100 0.107 0.000 0.970 223 T CB 1.645 70.595 68.868 0.138 0.000 0.976 223 T HN 0.367 nan 8.240 nan 0.000 0.441 224 V N 3.491 123.450 119.914 0.075 0.000 2.495 224 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 224 V C -0.427 175.655 176.094 -0.019 0.000 1.031 224 V CA -0.756 61.521 62.300 -0.037 0.000 0.871 224 V CB 2.009 33.848 31.823 0.026 0.000 0.988 224 V HN 0.726 nan 8.190 nan 0.000 0.432 225 V N 5.016 124.780 119.914 -0.249 0.000 2.357 225 V HA 0.436 4.556 4.120 -0.000 0.000 0.284 225 V C -0.592 175.417 176.094 -0.142 0.000 1.018 225 V CA -0.479 61.709 62.300 -0.187 0.000 0.841 225 V CB 1.320 32.762 31.823 -0.634 0.000 0.991 225 V HN 0.672 nan 8.190 nan 0.000 0.437 226 F N 3.354 123.254 119.950 -0.083 0.000 2.405 226 F HA 0.314 4.841 4.527 0.000 0.000 0.358 226 F C 1.333 177.118 175.800 -0.026 0.000 1.151 226 F CA -0.072 57.870 58.000 -0.096 0.000 1.161 226 F CB 0.635 39.540 39.000 -0.158 0.000 1.245 226 F HN 0.554 nan 8.300 nan 0.000 0.545 227 E N 5.234 125.481 120.200 0.079 0.000 2.411 227 E HA 0.199 4.549 4.350 -0.000 0.000 0.204 227 E C -0.276 176.373 176.600 0.081 0.000 1.059 227 E CA -0.000 56.461 56.400 0.102 0.000 1.112 227 E CB 0.209 29.980 29.700 0.119 0.000 1.168 227 E HN 0.567 nan 8.360 nan 0.000 0.445 228 I N -3.341 117.293 120.570 0.107 0.000 2.865 228 I HA 0.450 4.620 4.170 -0.000 0.000 0.302 228 I C -0.558 175.646 176.117 0.145 0.000 1.140 228 I CA -1.204 60.159 61.300 0.105 0.000 1.021 228 I CB 1.951 40.001 38.000 0.083 0.000 1.233 228 I HN -0.272 nan 8.210 nan 0.000 0.427 229 N N 3.182 121.951 118.700 0.114 0.000 2.444 229 N HA 0.533 5.273 4.740 -0.000 0.000 0.271 229 N C -0.916 174.673 175.510 0.132 0.000 1.069 229 N CA -0.055 53.060 53.050 0.109 0.000 0.965 229 N CB 2.040 40.579 38.487 0.087 0.000 1.092 229 N HN 0.605 nan 8.380 nan 0.000 0.476 230 V N -0.441 119.553 119.914 0.134 0.000 2.971 230 V HA 0.479 4.599 4.120 -0.000 0.000 0.309 230 V C -0.305 175.919 176.094 0.218 0.000 1.130 230 V CA -1.195 61.208 62.300 0.171 0.000 0.964 230 V CB 1.927 33.872 31.823 0.204 0.000 1.029 230 V HN 0.564 nan 8.190 nan 0.000 0.427 231 D N 2.386 122.901 120.400 0.191 0.000 2.414 231 D HA 0.270 4.910 4.640 -0.000 0.000 0.251 231 D C 0.824 177.277 176.300 0.255 0.000 1.252 231 D CA -0.276 53.824 54.000 0.166 0.000 0.999 231 D CB 0.871 41.718 40.800 0.079 0.000 1.093 231 D HN 0.580 nan 8.370 nan 0.000 0.515 232 K N -0.738 119.712 120.400 0.083 0.000 2.063 232 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 232 K C 1.743 178.476 176.600 0.222 0.000 1.048 232 K CA 1.272 57.609 56.287 0.084 0.000 0.928 232 K CB -0.142 32.287 32.500 -0.118 0.000 0.713 232 K HN 0.320 nan 8.250 nan 0.000 0.442 233 N N 0.804 119.592 118.700 0.147 0.000 2.188 233 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 233 N C 1.673 177.314 175.510 0.218 0.000 1.018 233 N CA 0.861 54.001 53.050 0.151 0.000 0.858 233 N CB -0.173 38.366 38.487 0.086 0.000 0.989 233 N HN 0.047 nan 8.380 nan 0.000 0.426 234 L N 0.153 121.513 121.223 0.228 0.000 2.156 234 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 234 L C 1.961 179.056 176.870 0.376 0.000 1.095 234 L CA 1.038 56.048 54.840 0.284 0.000 0.770 234 L CB -0.774 41.420 42.059 0.226 0.000 0.914 234 L HN 0.003 nan 8.230 nan 0.000 0.439 235 F N 0.366 120.430 119.950 0.190 0.000 2.075 235 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 235 F C 2.765 178.677 175.800 0.187 0.000 1.113 235 F CA 1.969 60.031 58.000 0.104 0.000 1.218 235 F CB -0.368 38.660 39.000 0.047 0.000 0.984 235 F HN 0.031 nan 8.300 nan 0.000 0.472 236 R N -0.726 119.894 120.500 0.201 0.000 2.091 236 R HA -0.247 4.093 4.340 -0.000 0.000 0.238 236 R C 2.414 178.745 176.300 0.052 0.000 1.136 236 R CA 2.028 58.165 56.100 0.061 0.000 0.959 236 R CB -0.915 29.462 30.300 0.128 0.000 0.856 236 R HN 0.416 nan 8.270 nan 0.000 0.437 237 F N 0.630 120.601 119.950 0.035 0.000 2.134 237 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 237 F C 1.904 177.697 175.800 -0.013 0.000 1.097 237 F CA 1.473 59.495 58.000 0.036 0.000 1.264 237 F CB -0.714 38.332 39.000 0.077 0.000 1.001 237 F HN 0.044 nan 8.300 nan 0.000 0.479 238 F N 0.840 120.738 119.950 -0.087 0.000 2.063 238 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 238 F C 1.969 177.507 175.800 -0.437 0.000 1.109 238 F CA 2.195 60.064 58.000 -0.217 0.000 1.212 238 F CB -0.732 38.236 39.000 -0.054 0.000 0.973 238 F HN -0.005 nan 8.300 nan 0.000 0.480 239 L N -0.133 120.758 121.223 -0.554 0.000 2.017 239 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 239 L C 2.449 178.686 176.870 -1.055 0.000 1.073 239 L CA 1.842 56.113 54.840 -0.948 0.000 0.745 239 L CB -0.911 40.696 42.059 -0.753 0.000 0.894 239 L HN 0.198 nan 8.230 nan 0.000 0.432 240 E N -0.398 119.497 120.200 -0.507 0.000 2.085 240 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 240 E C 2.099 178.583 176.600 -0.194 0.000 0.994 240 E CA 1.893 58.194 56.400 -0.166 0.000 0.801 240 E CB -0.091 29.593 29.700 -0.027 0.000 0.743 240 E HN 0.445 nan 8.360 nan 0.000 0.453 241 T N 1.441 115.709 114.554 -0.477 0.000 2.812 241 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 241 T C 1.831 176.343 174.700 -0.313 0.000 1.042 241 T CA 0.711 62.555 62.100 -0.425 0.000 1.140 241 T CB -0.249 68.168 68.868 -0.753 0.000 0.870 241 T HN 0.029 nan 8.240 nan 0.000 0.445 242 L N 0.853 121.722 121.223 -0.590 0.000 1.990 242 L HA -0.077 4.263 4.340 -0.000 0.000 0.213 242 L C 1.987 178.730 176.870 -0.212 0.000 1.072 242 L CA 1.915 56.420 54.840 -0.558 0.000 0.755 242 L CB -0.990 40.507 42.059 -0.937 0.000 0.889 242 L HN 0.116 nan 8.230 nan 0.000 0.432 243 F N -1.162 118.640 119.950 -0.247 0.000 2.095 243 F HA -0.228 4.298 4.527 -0.000 0.000 0.298 243 F C 2.555 178.273 175.800 -0.137 0.000 1.104 243 F CA 1.519 59.324 58.000 -0.325 0.000 1.232 243 F CB -1.632 36.986 39.000 -0.637 0.000 0.987 243 F HN 0.206 nan 8.300 nan 0.000 0.475 244 Y N 1.171 121.594 120.300 0.205 0.000 2.181 244 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 244 Y C 2.280 178.265 175.900 0.142 0.000 1.146 244 Y CA 1.752 60.019 58.100 0.278 0.000 1.164 244 Y CB -0.237 38.346 38.460 0.206 0.000 0.982 244 Y HN -0.023 nan 8.280 nan 0.000 0.515 245 E N -1.166 119.106 120.200 0.120 0.000 2.216 245 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 245 E C 1.828 178.477 176.600 0.082 0.000 0.988 245 E CA 0.781 57.207 56.400 0.044 0.000 0.834 245 E CB -0.600 29.118 29.700 0.031 0.000 0.772 245 E HN 0.559 nan 8.360 nan 0.000 0.479 246 Y N 1.143 121.401 120.300 -0.070 0.000 2.286 246 Y HA 0.021 4.571 4.550 -0.000 0.000 0.293 246 Y C 1.031 176.997 175.900 0.109 0.000 1.124 246 Y CA 0.202 58.279 58.100 -0.037 0.000 1.178 246 Y CB -0.139 38.299 38.460 -0.038 0.000 1.010 246 Y HN -0.036 nan 8.280 nan 0.000 0.536 247 M N 1.441 121.066 119.600 0.041 0.000 2.252 247 M HA 0.135 4.615 4.480 -0.000 0.000 0.348 247 M C -0.676 175.587 176.300 -0.062 0.000 1.334 247 M CA 0.790 56.017 55.300 -0.122 0.000 1.071 247 M CB 0.211 32.568 32.600 -0.404 0.000 1.763 247 M HN 0.056 nan 8.290 nan 0.000 0.452 248 T N 4.329 118.905 114.554 0.037 0.000 2.779 248 T HA 0.234 4.584 4.350 -0.000 0.000 0.280 248 T C -0.995 173.750 174.700 0.075 0.000 0.987 248 T CA -0.590 61.535 62.100 0.042 0.000 0.966 248 T CB 0.709 69.588 68.868 0.019 0.000 0.933 248 T HN 0.567 nan 8.240 nan 0.000 0.442 249 D N 2.715 123.176 120.400 0.102 0.000 2.352 249 D HA 0.108 4.748 4.640 -0.000 0.000 0.245 249 D C 0.431 176.754 176.300 0.039 0.000 1.224 249 D CA -0.099 53.969 54.000 0.113 0.000 0.879 249 D CB 0.684 41.539 40.800 0.093 0.000 1.057 249 D HN 0.533 nan 8.370 nan 0.000 0.491 250 E N 2.928 123.127 120.200 -0.001 0.000 2.651 250 E HA 0.103 4.453 4.350 -0.000 0.000 0.208 250 E C 1.297 177.824 176.600 -0.122 0.000 0.997 250 E CA -0.206 56.175 56.400 -0.031 0.000 1.020 250 E CB 0.664 30.352 29.700 -0.020 0.000 1.052 250 E HN 0.368 nan 8.360 nan 0.000 0.465 251 R N -0.156 120.190 120.500 -0.256 0.000 2.127 251 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 251 R C 0.947 176.823 176.300 -0.707 0.000 1.134 251 R CA 1.287 57.048 56.100 -0.565 0.000 0.975 251 R CB -0.042 29.706 30.300 -0.921 0.000 0.865 251 R HN 0.134 nan 8.270 nan 0.000 0.447 252 F N 0.351 120.228 119.950 -0.122 0.000 2.653 252 F HA 0.202 4.729 4.527 -0.000 0.000 0.304 252 F C 0.390 176.154 175.800 -0.061 0.000 1.092 252 F CA -0.349 57.573 58.000 -0.130 0.000 1.279 252 F CB 0.422 39.318 39.000 -0.173 0.000 1.044 252 F HN -0.379 nan 8.300 nan 0.000 0.564 253 K N 0.548 120.974 120.400 0.042 0.000 2.249 253 K HA 0.300 4.620 4.320 -0.000 0.000 0.280 253 K C 0.730 177.338 176.600 0.013 0.000 1.033 253 K CA 0.099 56.404 56.287 0.030 0.000 0.946 253 K CB 1.980 34.484 32.500 0.006 0.000 1.005 253 K HN 0.100 nan 8.250 nan 0.000 0.469 254 S N 0.826 116.541 115.700 0.024 0.000 3.884 254 S HA -0.080 4.390 4.470 -0.000 0.000 0.174 254 S C 1.594 176.202 174.600 0.014 0.000 0.872 254 S CA 0.678 58.890 58.200 0.020 0.000 1.015 254 S CB -0.423 62.799 63.200 0.037 0.000 1.395 254 S HN 0.677 nan 8.310 nan 0.000 0.737 255 T N 0.208 114.773 114.554 0.017 0.000 2.962 255 T HA 0.190 4.540 4.350 -0.000 0.000 0.270 255 T C 0.752 175.456 174.700 0.006 0.000 1.088 255 T CA 1.678 63.785 62.100 0.011 0.000 1.127 255 T CB -1.423 67.452 68.868 0.012 0.000 0.883 255 T HN 0.657 nan 8.240 nan 0.000 0.493 263 Y N 0.863 121.134 120.300 -0.048 0.000 2.301 263 Y HA 0.571 5.121 4.550 0.000 0.000 0.325 263 Y C 1.726 177.659 175.900 0.054 0.000 1.203 263 Y CA -0.611 57.464 58.100 -0.042 0.000 1.255 263 Y CB 1.155 39.487 38.460 -0.213 0.000 1.232 263 Y HN 0.780 nan 8.280 nan 0.000 0.501 264 I N -0.217 120.545 120.570 0.320 0.000 2.948 264 I HA 0.023 4.193 4.170 -0.000 0.000 0.290 264 I C 0.233 176.403 176.117 0.088 0.000 1.226 264 I CA -0.141 61.272 61.300 0.187 0.000 1.413 264 I CB 0.721 38.827 38.000 0.176 0.000 1.352 264 I HN 0.676 nan 8.210 nan 0.000 0.597 265 K N 2.240 122.624 120.400 -0.027 0.000 2.354 265 K HA 0.273 4.593 4.320 -0.000 0.000 0.194 265 K C -0.324 175.919 176.600 -0.595 0.000 1.038 265 K CA 0.211 56.323 56.287 -0.292 0.000 1.052 265 K CB 0.134 32.419 32.500 -0.360 0.000 0.861 265 K HN 0.605 nan 8.250 nan 0.000 0.535 266 H N -0.065 119.048 119.070 0.072 0.000 2.806 266 H HA 0.314 4.869 4.556 -0.000 0.000 0.367 266 H C -1.602 173.779 175.328 0.087 0.000 1.136 266 H CA -1.096 54.995 56.048 0.072 0.000 1.178 266 H CB 2.196 32.002 29.762 0.075 0.000 1.718 266 H HN -0.145 nan 8.280 nan 0.000 0.540 267 L N 1.686 123.025 121.223 0.194 0.000 2.372 267 L HA 0.579 4.919 4.340 -0.000 0.000 0.274 267 L C -0.133 176.836 176.870 0.165 0.000 0.988 267 L CA -0.190 54.752 54.840 0.170 0.000 0.833 267 L CB 1.519 43.681 42.059 0.172 0.000 1.236 267 L HN 0.789 nan 8.230 nan 0.000 0.410 268 G N 4.103 113.015 108.800 0.188 0.000 2.371 268 G HA2 0.623 4.583 3.960 -0.000 0.000 0.326 268 G HA3 0.623 4.583 3.960 -0.000 0.000 0.326 268 G C -1.524 173.499 174.900 0.205 0.000 1.127 268 G CA -0.467 44.760 45.100 0.211 0.000 0.885 268 G HN 0.491 nan 8.290 nan 0.000 0.477 269 V N 2.024 122.008 119.914 0.117 0.000 2.577 269 V HA 0.362 4.482 4.120 -0.000 0.000 0.303 269 V C -1.350 174.801 176.094 0.095 0.000 1.042 269 V CA -0.825 61.592 62.300 0.195 0.000 0.872 269 V CB 1.448 33.409 31.823 0.231 0.000 0.998 269 V HN 0.682 nan 8.190 nan 0.000 0.423 270 Y N 4.954 125.354 120.300 0.167 0.000 2.331 270 Y HA 0.779 5.329 4.550 0.000 0.000 0.338 270 Y C -0.002 175.935 175.900 0.062 0.000 0.992 270 Y CA -0.498 57.676 58.100 0.124 0.000 1.121 270 Y CB 1.840 40.345 38.460 0.075 0.000 1.184 270 Y HN 0.584 nan 8.280 nan 0.000 0.469 271 I N 2.557 123.166 120.570 0.065 0.000 2.918 271 I HA 0.329 4.499 4.170 -0.000 0.000 0.301 271 I C -1.229 174.841 176.117 -0.079 0.000 1.312 271 I CA -0.850 60.382 61.300 -0.113 0.000 1.007 271 I CB 1.625 39.272 38.000 -0.589 0.000 1.281 271 I HN 0.551 nan 8.210 nan 0.000 0.440 272 N N 5.187 123.853 118.700 -0.057 0.000 2.492 272 N HA 0.122 4.862 4.740 -0.000 0.000 0.260 272 N C -0.357 175.177 175.510 0.039 0.000 1.215 272 N CA 0.577 53.634 53.050 0.011 0.000 0.923 272 N CB 0.256 38.763 38.487 0.034 0.000 1.092 272 N HN 0.621 nan 8.380 nan 0.000 0.448 273 N N 0.077 118.809 118.700 0.053 0.000 2.738 273 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 273 N C 0.715 176.278 175.510 0.088 0.000 1.047 273 N CA 0.715 53.802 53.050 0.062 0.000 0.707 273 N CB -1.137 37.389 38.487 0.066 0.000 0.937 273 N HN 0.691 nan 8.380 nan 0.000 0.545 274 A N -0.058 122.779 122.820 0.028 0.000 1.948 274 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 274 A C 1.848 179.421 177.584 -0.018 0.000 1.177 274 A CA 2.152 54.175 52.037 -0.022 0.000 0.636 274 A CB -0.260 18.698 19.000 -0.069 0.000 0.815 274 A HN 0.442 nan 8.150 nan 0.000 0.449 275 D N -0.955 119.430 120.400 -0.026 0.000 2.218 275 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 275 D C 2.210 178.464 176.300 -0.076 0.000 0.976 275 D CA 1.783 55.756 54.000 -0.045 0.000 0.853 275 D CB -0.143 40.635 40.800 -0.037 0.000 0.939 275 D HN 0.661 nan 8.370 nan 0.000 0.481 276 T N -2.646 111.837 114.554 -0.118 0.000 3.055 276 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 276 T C 1.524 176.020 174.700 -0.341 0.000 1.111 276 T CA 0.639 62.596 62.100 -0.238 0.000 1.118 276 T CB -0.351 68.320 68.868 -0.329 0.000 0.909 276 T HN 0.211 nan 8.240 nan 0.000 0.501 277 Y N 1.160 121.298 120.300 -0.270 0.000 2.503 277 Y HA 0.399 4.949 4.550 0.000 0.000 0.278 277 Y C 2.509 178.290 175.900 -0.199 0.000 1.111 277 Y CA -0.258 57.597 58.100 -0.408 0.000 1.270 277 Y CB 0.074 37.930 38.460 -1.007 0.000 1.063 277 Y HN 0.090 nan 8.280 nan 0.000 0.548 278 K N 0.471 120.870 120.400 -0.002 0.000 2.059 278 K HA -0.268 4.052 4.320 -0.000 0.000 0.212 278 K C 2.163 178.795 176.600 0.053 0.000 1.050 278 K CA 2.195 58.499 56.287 0.027 0.000 0.927 278 K CB -0.337 32.152 32.500 -0.018 0.000 0.714 278 K HN 0.431 nan 8.250 nan 0.000 0.447 279 E N 1.224 121.433 120.200 0.015 0.000 2.209 279 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 279 E C 1.435 178.064 176.600 0.049 0.000 0.993 279 E CA 1.227 57.636 56.400 0.015 0.000 0.819 279 E CB -0.573 29.114 29.700 -0.021 0.000 0.745 279 E HN 0.417 nan 8.360 nan 0.000 0.477 280 E N 0.288 120.558 120.200 0.117 0.000 2.418 280 E HA 0.026 4.376 4.350 -0.000 0.000 0.197 280 E C 2.233 178.919 176.600 0.143 0.000 1.026 280 E CA 0.847 57.335 56.400 0.148 0.000 0.862 280 E CB -0.158 29.733 29.700 0.318 0.000 0.799 280 E HN 0.468 nan 8.360 nan 0.000 0.518 281 V N 1.761 121.781 119.914 0.177 0.000 2.270 281 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 281 V C 2.166 178.348 176.094 0.147 0.000 1.043 281 V CA 1.633 64.038 62.300 0.175 0.000 1.014 281 V CB -0.234 31.692 31.823 0.173 0.000 0.645 281 V HN 0.141 nan 8.190 nan 0.000 0.447 282 E N -0.096 120.165 120.200 0.102 0.000 2.216 282 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 282 E C 2.103 178.754 176.600 0.086 0.000 0.988 282 E CA 0.624 57.084 56.400 0.100 0.000 0.834 282 E CB -0.201 29.542 29.700 0.072 0.000 0.772 282 E HN 0.561 nan 8.360 nan 0.000 0.479 283 K N 1.065 121.472 120.400 0.011 0.000 2.063 283 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 283 K C 2.053 178.583 176.600 -0.117 0.000 1.048 283 K CA 1.374 57.586 56.287 -0.125 0.000 0.928 283 K CB -0.060 32.291 32.500 -0.248 0.000 0.713 283 K HN 0.058 nan 8.250 nan 0.000 0.442 284 A N 1.273 124.101 122.820 0.013 0.000 1.933 284 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 284 A C 2.155 179.968 177.584 0.383 0.000 1.175 284 A CA 1.515 53.637 52.037 0.141 0.000 0.628 284 A CB -0.530 18.517 19.000 0.080 0.000 0.814 284 A HN 0.349 nan 8.150 nan 0.000 0.444 285 R N -0.539 120.185 120.500 0.374 0.000 2.092 285 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 285 R C 2.011 178.608 176.300 0.495 0.000 1.119 285 R CA 1.518 57.847 56.100 0.380 0.000 0.970 285 R CB -0.318 30.085 30.300 0.172 0.000 0.864 285 R HN 0.373 nan 8.270 nan 0.000 0.440 286 V N 0.166 120.340 119.914 0.433 0.000 2.261 286 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 286 V C 2.053 178.550 176.094 0.672 0.000 1.047 286 V CA 1.617 64.254 62.300 0.562 0.000 1.015 286 V CB -0.721 31.319 31.823 0.361 0.000 0.642 286 V HN 0.288 nan 8.190 nan 0.000 0.446 287 Y N -0.096 120.389 120.300 0.309 0.000 2.165 287 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 287 Y C 2.533 178.572 175.900 0.232 0.000 1.155 287 Y CA 1.442 59.682 58.100 0.234 0.000 1.164 287 Y CB -1.361 37.203 38.460 0.174 0.000 0.978 287 Y HN 0.481 nan 8.280 nan 0.000 0.513 288 Y N -0.542 119.993 120.300 0.392 0.000 2.128 288 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 288 Y C 2.313 178.401 175.900 0.313 0.000 1.154 288 Y CA 1.783 60.081 58.100 0.330 0.000 1.149 288 Y CB -1.178 37.511 38.460 0.382 0.000 0.976 288 Y HN 0.044 nan 8.280 nan 0.000 0.505 289 F N 1.016 120.842 119.950 -0.208 0.000 2.293 289 F HA 0.129 4.656 4.527 -0.000 0.000 0.297 289 F C 2.363 178.018 175.800 -0.242 0.000 1.089 289 F CA 1.318 59.046 58.000 -0.453 0.000 1.377 289 F CB -0.798 38.095 39.000 -0.178 0.000 1.051 289 F HN 0.113 nan 8.300 nan 0.000 0.511 290 G N -0.575 108.181 108.800 -0.074 0.000 2.446 290 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 290 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 290 G C 1.654 176.458 174.900 -0.161 0.000 1.168 290 G CA 1.510 46.587 45.100 -0.037 0.000 0.771 290 G HN 0.375 nan 8.290 nan 0.000 0.551 291 T N -0.443 114.028 114.554 -0.139 0.000 2.777 291 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 291 T C 2.007 176.657 174.700 -0.083 0.000 1.040 291 T CA 1.192 63.204 62.100 -0.146 0.000 1.141 291 T CB -0.295 68.450 68.868 -0.205 0.000 0.868 291 T HN 0.316 nan 8.240 nan 0.000 0.444 292 Y N 0.724 120.887 120.300 -0.228 0.000 2.242 292 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 292 Y C 2.211 177.867 175.900 -0.408 0.000 1.137 292 Y CA 0.657 58.639 58.100 -0.196 0.000 1.181 292 Y CB -0.565 37.607 38.460 -0.480 0.000 0.989 292 Y HN 0.293 nan 8.280 nan 0.000 0.527 293 Y N 0.286 120.034 120.300 -0.920 0.000 2.145 293 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 293 Y C 2.469 178.072 175.900 -0.495 0.000 1.145 293 Y CA 1.920 59.480 58.100 -0.900 0.000 1.148 293 Y CB -0.929 36.859 38.460 -1.120 0.000 0.981 293 Y HN 0.124 nan 8.280 nan 0.000 0.507 294 A N -0.690 121.907 122.820 -0.372 0.000 1.883 294 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 294 A C 2.522 179.938 177.584 -0.281 0.000 1.186 294 A CA 2.254 54.124 52.037 -0.277 0.000 0.624 294 A CB -1.573 17.362 19.000 -0.109 0.000 0.822 294 A HN 0.552 nan 8.150 nan 0.000 0.444 295 S N -0.834 114.718 115.700 -0.247 0.000 2.370 295 S HA -0.261 4.209 4.470 -0.000 0.000 0.226 295 S C 2.142 176.555 174.600 -0.311 0.000 1.033 295 S CA 1.813 59.903 58.200 -0.183 0.000 1.011 295 S CB -0.429 62.754 63.200 -0.028 0.000 0.852 295 S HN 0.674 nan 8.310 nan 0.000 0.457 296 Q N 0.080 119.546 119.800 -0.557 0.000 2.124 296 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 296 Q C 2.281 178.094 176.000 -0.311 0.000 0.977 296 Q CA 1.579 57.089 55.803 -0.488 0.000 0.850 296 Q CB -0.262 28.092 28.738 -0.640 0.000 0.901 296 Q HN 0.554 nan 8.270 nan 0.000 0.429 297 L N -0.022 120.968 121.223 -0.389 0.000 2.056 297 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 297 L C 2.271 179.074 176.870 -0.113 0.000 1.078 297 L CA 0.871 55.550 54.840 -0.267 0.000 0.749 297 L CB -0.369 41.485 42.059 -0.342 0.000 0.901 297 L HN 0.235 nan 8.230 nan 0.000 0.433 298 I N 0.178 120.700 120.570 -0.079 0.000 2.179 298 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 298 I C 2.775 178.969 176.117 0.128 0.000 1.088 298 I CA 1.327 62.660 61.300 0.054 0.000 1.357 298 I CB -0.475 37.598 38.000 0.122 0.000 1.051 298 I HN 0.184 nan 8.210 nan 0.000 0.409 299 A N 0.816 123.700 122.820 0.106 0.000 2.015 299 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 299 A C 1.568 179.167 177.584 0.025 0.000 1.163 299 A CA 0.870 52.994 52.037 0.144 0.000 0.646 299 A CB -0.718 18.330 19.000 0.079 0.000 0.806 299 A HN 0.358 nan 8.150 nan 0.000 0.448 300 A N 1.013 123.843 122.820 0.017 0.000 2.492 300 A HA 0.499 4.819 4.320 -0.000 0.000 0.254 300 A C -2.285 175.247 177.584 -0.087 0.000 1.091 300 A CA -1.090 50.921 52.037 -0.043 0.000 0.768 300 A CB -0.252 18.812 19.000 0.107 0.000 1.028 300 A HN 0.269 nan 8.150 nan 0.000 0.498 301 P HA 0.187 nan 4.420 nan 0.000 0.273 301 P C 0.725 178.027 177.300 0.003 0.000 1.250 301 P CA -0.255 62.787 63.100 -0.097 0.000 0.793 301 P CB 0.626 32.233 31.700 -0.154 0.000 1.011 302 S N 0.221 115.911 115.700 -0.018 0.000 2.481 302 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 302 S C 1.502 176.053 174.600 -0.081 0.000 0.996 302 S CA 0.754 58.941 58.200 -0.021 0.000 0.942 302 S CB -0.867 62.333 63.200 0.000 0.000 0.768 302 S HN 0.626 nan 8.310 nan 0.000 0.520 303 N N 1.032 119.684 118.700 -0.081 0.000 2.244 303 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 303 N C 1.240 176.651 175.510 -0.166 0.000 1.016 303 N CA 1.321 54.302 53.050 -0.116 0.000 0.866 303 N CB -0.690 37.708 38.487 -0.149 0.000 0.980 303 N HN 0.462 nan 8.380 nan 0.000 0.430 304 Y N 0.443 120.703 120.300 -0.066 0.000 2.231 304 Y HA 0.141 4.691 4.550 -0.000 0.000 0.294 304 Y C 1.247 177.114 175.900 -0.056 0.000 1.120 304 Y CA 0.486 58.578 58.100 -0.014 0.000 1.141 304 Y CB -0.115 38.394 38.460 0.081 0.000 1.022 304 Y HN 0.135 nan 8.280 nan 0.000 0.523 305 C N 3.097 122.443 119.300 0.077 0.000 2.184 305 C HA 0.442 4.902 4.460 -0.000 0.000 0.328 305 C C -0.258 174.667 174.990 -0.109 0.000 1.081 305 C CA -1.004 58.009 59.018 -0.008 0.000 1.533 305 C CB -2.703 25.046 27.740 0.016 0.000 1.905 305 C HN 0.520 nan 8.230 nan 0.000 0.439 306 N N 3.923 122.481 118.700 -0.236 0.000 2.531 306 N HA 0.651 5.391 4.740 -0.000 0.000 0.290 306 N C -2.412 172.936 175.510 -0.270 0.000 1.257 306 N CA -1.822 50.956 53.050 -0.454 0.000 0.863 306 N CB 0.643 38.377 38.487 -1.256 0.000 1.320 306 N HN 0.026 nan 8.380 nan 0.000 0.538 307 P HA -0.144 nan 4.420 nan 0.000 0.216 307 P C 1.073 178.370 177.300 -0.004 0.000 1.150 307 P CA 0.900 63.982 63.100 -0.030 0.000 0.837 307 P CB 0.186 31.926 31.700 0.066 0.000 0.786 308 V N 0.194 120.101 119.914 -0.013 0.000 2.323 308 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 308 V C 2.545 178.644 176.094 0.009 0.000 1.041 308 V CA 2.436 64.757 62.300 0.036 0.000 1.025 308 V CB -1.688 30.196 31.823 0.101 0.000 0.656 308 V HN 0.258 nan 8.190 nan 0.000 0.451 309 S N 0.291 115.970 115.700 -0.035 0.000 2.406 309 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 309 S C 1.942 176.541 174.600 -0.002 0.000 1.020 309 S CA 1.327 59.521 58.200 -0.009 0.000 0.965 309 S CB -0.483 62.708 63.200 -0.015 0.000 0.798 309 S HN 0.363 nan 8.310 nan 0.000 0.488 310 L N 3.108 124.318 121.223 -0.022 0.000 2.027 310 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 310 L C 2.649 179.525 176.870 0.011 0.000 1.074 310 L CA 2.240 57.073 54.840 -0.011 0.000 0.745 310 L CB -1.255 40.788 42.059 -0.027 0.000 0.898 310 L HN 0.561 nan 8.230 nan 0.000 0.433 311 S N -0.807 114.904 115.700 0.018 0.000 2.382 311 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 311 S C 1.844 176.454 174.600 0.016 0.000 1.027 311 S CA 1.154 59.374 58.200 0.033 0.000 0.991 311 S CB -0.904 62.333 63.200 0.062 0.000 0.823 311 S HN 0.531 nan 8.310 nan 0.000 0.469 312 N N 2.919 121.629 118.700 0.017 0.000 2.104 312 N HA 0.031 4.771 4.740 -0.000 0.000 0.190 312 N C 1.957 177.471 175.510 0.008 0.000 1.024 312 N CA 1.558 54.611 53.050 0.004 0.000 0.853 312 N CB -1.025 37.476 38.487 0.023 0.000 1.008 312 N HN 0.631 nan 8.380 nan 0.000 0.424 313 A N 0.818 123.662 122.820 0.040 0.000 1.933 313 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 313 A C 2.341 179.987 177.584 0.103 0.000 1.175 313 A CA 1.878 53.970 52.037 0.091 0.000 0.628 313 A CB -0.770 18.281 19.000 0.085 0.000 0.814 313 A HN 0.322 nan 8.150 nan 0.000 0.444 314 A N -0.623 122.232 122.820 0.057 0.000 1.930 314 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 314 A C 2.219 179.762 177.584 -0.067 0.000 1.175 314 A CA 1.645 53.707 52.037 0.041 0.000 0.627 314 A CB -0.838 18.188 19.000 0.044 0.000 0.815 314 A HN 0.351 nan 8.150 nan 0.000 0.443 315 V N 0.220 120.025 119.914 -0.182 0.000 2.295 315 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 315 V C 2.590 178.485 176.094 -0.332 0.000 1.049 315 V CA 2.426 64.422 62.300 -0.506 0.000 1.024 315 V CB -0.704 30.815 31.823 -0.507 0.000 0.648 315 V HN 0.836 nan 8.190 nan 0.000 0.447 316 E N -0.107 120.015 120.200 -0.129 0.000 2.077 316 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 316 E C 2.221 178.808 176.600 -0.022 0.000 0.989 316 E CA 1.557 57.929 56.400 -0.046 0.000 0.800 316 E CB -0.205 29.522 29.700 0.045 0.000 0.746 316 E HN 0.416 nan 8.360 nan 0.000 0.452 317 L N 1.189 122.433 121.223 0.036 0.000 2.013 317 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 317 L C 2.407 179.266 176.870 -0.019 0.000 1.073 317 L CA 2.463 57.316 54.840 0.021 0.000 0.753 317 L CB -0.818 41.252 42.059 0.018 0.000 0.890 317 L HN 0.254 nan 8.230 nan 0.000 0.432 318 A N -1.461 121.341 122.820 -0.029 0.000 1.933 318 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 318 A C 2.186 179.812 177.584 0.069 0.000 1.175 318 A CA 1.883 53.944 52.037 0.040 0.000 0.628 318 A CB -0.579 18.490 19.000 0.115 0.000 0.814 318 A HN 0.674 nan 8.150 nan 0.000 0.444 319 Q N -0.437 119.375 119.800 0.020 0.000 2.119 319 Q HA -0.126 4.214 4.340 -0.000 0.000 0.201 319 Q C 1.961 177.960 176.000 -0.001 0.000 0.972 319 Q CA 1.573 57.403 55.803 0.046 0.000 0.847 319 Q CB -0.148 28.599 28.738 0.016 0.000 0.903 319 Q HN 0.632 nan 8.270 nan 0.000 0.433 320 K N 0.161 120.532 120.400 -0.049 0.000 2.217 320 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 320 K C 1.536 178.107 176.600 -0.048 0.000 1.051 320 K CA 0.729 56.964 56.287 -0.086 0.000 0.952 320 K CB 0.205 32.599 32.500 -0.177 0.000 0.736 320 K HN 0.198 nan 8.250 nan 0.000 0.453 321 L N 0.456 121.668 121.223 -0.017 0.000 2.640 321 L HA 0.105 4.445 4.340 -0.000 0.000 0.230 321 L C -0.254 176.632 176.870 0.025 0.000 1.123 321 L CA -0.198 54.638 54.840 -0.008 0.000 0.900 321 L CB 0.013 42.062 42.059 -0.017 0.000 1.146 321 L HN 0.188 nan 8.230 nan 0.000 0.484 322 N N 1.128 119.850 118.700 0.037 0.000 2.735 322 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 322 N C -0.313 175.243 175.510 0.076 0.000 1.083 322 N CA 0.826 53.908 53.050 0.053 0.000 0.703 322 N CB -1.414 37.089 38.487 0.028 0.000 1.005 322 N HN 0.287 nan 8.380 nan 0.000 0.550 323 L N 0.440 121.728 121.223 0.109 0.000 2.418 323 L HA 0.235 4.575 4.340 -0.000 0.000 0.265 323 L C 1.191 178.153 176.870 0.153 0.000 1.143 323 L CA -0.460 54.465 54.840 0.141 0.000 0.809 323 L CB 0.623 42.773 42.059 0.151 0.000 1.124 323 L HN 0.042 nan 8.230 nan 0.000 0.456 324 E N 0.862 121.129 120.200 0.112 0.000 2.383 324 E HA 0.270 4.620 4.350 -0.000 0.000 0.264 324 E C -1.454 175.231 176.600 0.142 0.000 1.050 324 E CA -0.025 56.406 56.400 0.052 0.000 0.896 324 E CB 0.879 30.572 29.700 -0.013 0.000 0.982 324 E HN 0.399 nan 8.360 nan 0.000 0.424 325 Y N -0.754 119.571 120.300 0.042 0.000 2.571 325 Y HA 0.614 5.164 4.550 0.000 0.000 0.341 325 Y C -1.283 174.648 175.900 0.053 0.000 1.076 325 Y CA -1.329 56.812 58.100 0.068 0.000 1.029 325 Y CB 1.526 40.038 38.460 0.087 0.000 1.308 325 Y HN 0.311 nan 8.280 nan 0.000 0.461 326 K N 3.725 124.284 120.400 0.265 0.000 2.553 326 K HA 0.536 4.856 4.320 -0.000 0.000 0.250 326 K C -2.142 174.664 176.600 0.343 0.000 0.953 326 K CA -0.665 55.746 56.287 0.207 0.000 0.800 326 K CB 1.582 34.139 32.500 0.094 0.000 1.243 326 K HN 0.785 nan 8.250 nan 0.000 0.435 327 I N 5.427 126.188 120.570 0.319 0.000 2.355 327 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 327 I C -0.507 175.750 176.117 0.234 0.000 0.999 327 I CA -0.948 60.520 61.300 0.281 0.000 1.163 327 I CB 0.963 39.102 38.000 0.232 0.000 1.316 327 I HN 0.490 nan 8.210 nan 0.000 0.454 328 L N 6.196 127.572 121.223 0.255 0.000 2.281 328 L HA 0.549 4.889 4.340 -0.000 0.000 0.285 328 L C 0.989 177.971 176.870 0.188 0.000 1.074 328 L CA 0.281 55.230 54.840 0.182 0.000 0.817 328 L CB 0.962 43.077 42.059 0.094 0.000 1.168 328 L HN 0.686 nan 8.230 nan 0.000 0.434 329 G N 2.097 110.976 108.800 0.132 0.000 2.568 329 G HA2 0.444 4.404 3.960 -0.000 0.000 0.293 329 G HA3 0.444 4.404 3.960 -0.000 0.000 0.293 329 G C 0.899 175.842 174.900 0.072 0.000 1.347 329 G CA -0.592 44.572 45.100 0.106 0.000 1.039 329 G HN 0.340 nan 8.290 nan 0.000 0.523 330 V N 0.020 119.959 119.914 0.042 0.000 2.343 330 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 330 V C 2.847 178.948 176.094 0.012 0.000 1.051 330 V CA 2.368 64.672 62.300 0.007 0.000 1.036 330 V CB -0.549 31.267 31.823 -0.011 0.000 0.654 330 V HN 0.785 nan 8.190 nan 0.000 0.451 331 K N 0.123 120.537 120.400 0.022 0.000 2.032 331 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 331 K C 2.259 178.875 176.600 0.026 0.000 1.048 331 K CA 2.157 58.457 56.287 0.021 0.000 0.927 331 K CB -0.192 32.323 32.500 0.024 0.000 0.712 331 K HN 0.567 nan 8.250 nan 0.000 0.441 332 E N 0.410 120.632 120.200 0.036 0.000 2.110 332 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 332 E C 1.964 178.583 176.600 0.032 0.000 0.988 332 E CA 1.123 57.546 56.400 0.038 0.000 0.804 332 E CB -0.037 29.694 29.700 0.052 0.000 0.745 332 E HN 0.319 nan 8.360 nan 0.000 0.458 333 L N 0.524 121.767 121.223 0.035 0.000 2.093 333 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 333 L C 2.429 179.314 176.870 0.026 0.000 1.085 333 L CA 1.305 56.167 54.840 0.037 0.000 0.755 333 L CB -0.384 41.707 42.059 0.055 0.000 0.904 333 L HN 0.152 nan 8.230 nan 0.000 0.435 334 E N 0.031 120.239 120.200 0.013 0.000 2.077 334 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 334 E C 2.078 178.689 176.600 0.018 0.000 0.989 334 E CA 1.286 57.692 56.400 0.011 0.000 0.800 334 E CB 0.013 29.716 29.700 0.005 0.000 0.746 334 E HN 0.350 nan 8.360 nan 0.000 0.452 335 E N 0.738 120.950 120.200 0.020 0.000 2.106 335 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 335 E C 1.678 178.292 176.600 0.023 0.000 0.984 335 E CA 0.704 57.117 56.400 0.020 0.000 0.806 335 E CB 0.035 29.747 29.700 0.021 0.000 0.750 335 E HN 0.181 nan 8.360 nan 0.000 0.458 336 L N 0.382 121.622 121.223 0.028 0.000 2.610 336 L HA 0.076 4.416 4.340 -0.000 0.000 0.232 336 L C 0.345 177.239 176.870 0.039 0.000 1.149 336 L CA 0.329 55.189 54.840 0.033 0.000 0.872 336 L CB -0.239 41.843 42.059 0.039 0.000 0.992 336 L HN 0.061 nan 8.230 nan 0.000 0.447 337 K N -0.254 120.168 120.400 0.037 0.000 3.117 337 K HA -0.196 4.124 4.320 -0.000 0.000 0.269 337 K C 0.061 176.696 176.600 0.059 0.000 1.098 337 K CA 0.647 56.959 56.287 0.041 0.000 0.785 337 K CB -1.691 30.832 32.500 0.039 0.000 1.242 337 K HN 0.364 nan 8.250 nan 0.000 0.491 338 M N 0.627 120.269 119.600 0.070 0.000 3.690 338 M HA 0.037 4.517 4.480 -0.000 0.000 0.209 338 M C 1.608 177.964 176.300 0.093 0.000 1.403 338 M CA 0.407 55.774 55.300 0.111 0.000 1.621 338 M CB 0.200 32.911 32.600 0.185 0.000 1.056 338 M HN 0.371 nan 8.290 nan 0.000 0.593 339 G N 0.139 108.980 108.800 0.069 0.000 2.534 339 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.217 339 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.217 339 G C 1.441 176.367 174.900 0.044 0.000 1.128 339 G CA 0.891 46.017 45.100 0.044 0.000 0.784 339 G HN 0.648 nan 8.290 nan 0.000 0.542 340 A N 0.377 123.242 122.820 0.076 0.000 1.872 340 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 340 A C 2.165 179.780 177.584 0.051 0.000 1.187 340 A CA 1.555 53.630 52.037 0.063 0.000 0.614 340 A CB -0.684 18.352 19.000 0.059 0.000 0.826 340 A HN 0.404 nan 8.150 nan 0.000 0.442 341 Y N 0.682 120.958 120.300 -0.039 0.000 2.145 341 Y HA -0.120 4.430 4.550 -0.000 0.000 0.286 341 Y C 1.880 177.744 175.900 -0.060 0.000 1.145 341 Y CA 1.566 59.643 58.100 -0.038 0.000 1.148 341 Y CB -0.616 37.862 38.460 0.030 0.000 0.981 341 Y HN 0.191 nan 8.280 nan 0.000 0.507 342 L N -0.666 120.432 121.223 -0.208 0.000 2.083 342 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 342 L C 2.523 179.255 176.870 -0.231 0.000 1.083 342 L CA 1.626 56.289 54.840 -0.294 0.000 0.752 342 L CB -0.688 41.266 42.059 -0.175 0.000 0.899 342 L HN 0.152 nan 8.230 nan 0.000 0.433 343 S N -0.676 114.902 115.700 -0.203 0.000 2.368 343 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 343 S C 2.013 176.263 174.600 -0.584 0.000 1.030 343 S CA 1.197 59.230 58.200 -0.277 0.000 0.999 343 S CB -0.226 62.857 63.200 -0.196 0.000 0.844 343 S HN 0.179 nan 8.310 nan 0.000 0.459 344 V N 1.399 120.934 119.914 -0.632 0.000 2.407 344 V HA -0.119 4.000 4.120 -0.000 0.000 0.248 344 V C 2.389 178.313 176.094 -0.283 0.000 1.055 344 V CA 1.904 63.813 62.300 -0.652 0.000 1.049 344 V CB -1.165 30.486 31.823 -0.287 0.000 0.662 344 V HN 0.601 nan 8.190 nan 0.000 0.455 345 G N -1.142 107.532 108.800 -0.211 0.000 2.985 345 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.209 345 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.209 345 G C 1.461 176.317 174.900 -0.074 0.000 1.165 345 G CA -0.061 44.972 45.100 -0.112 0.000 0.776 345 G HN 0.433 nan 8.290 nan 0.000 0.541 346 K N 0.262 120.611 120.400 -0.085 0.000 2.063 346 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 346 K C 2.408 179.021 176.600 0.021 0.000 1.048 346 K CA 1.167 57.440 56.287 -0.024 0.000 0.928 346 K CB -0.149 32.354 32.500 0.005 0.000 0.713 346 K HN 0.246 nan 8.250 nan 0.000 0.442 347 G N 0.401 109.236 108.800 0.058 0.000 3.026 347 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.208 347 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.208 347 G C 0.133 175.058 174.900 0.041 0.000 1.169 347 G CA -0.178 44.965 45.100 0.071 0.000 0.788 347 G HN 0.140 nan 8.290 nan 0.000 0.533 348 S N -0.043 115.676 115.700 0.032 0.000 2.578 348 S HA 0.385 4.855 4.470 -0.000 0.000 0.283 348 S C 1.642 176.212 174.600 -0.050 0.000 1.195 348 S CA -0.639 57.582 58.200 0.035 0.000 1.050 348 S CB 0.916 64.181 63.200 0.108 0.000 1.012 348 S HN 0.292 nan 8.310 nan 0.000 0.511 349 M N 2.723 122.217 119.600 -0.177 0.000 2.562 349 M HA 0.220 4.700 4.480 -0.000 0.000 0.257 349 M C -0.908 175.146 176.300 -0.409 0.000 1.099 349 M CA 0.543 55.650 55.300 -0.322 0.000 1.099 349 M CB -0.368 31.956 32.600 -0.461 0.000 1.427 349 M HN 0.527 nan 8.290 nan 0.000 0.489 350 Y N 2.732 123.033 120.300 0.003 0.000 2.326 350 Y HA 0.499 5.049 4.550 -0.000 0.000 0.337 350 Y C -2.174 173.727 175.900 0.003 0.000 1.023 350 Y CA -2.850 55.255 58.100 0.007 0.000 1.143 350 Y CB 0.152 38.622 38.460 0.017 0.000 1.183 350 Y HN 0.048 nan 8.280 nan 0.000 0.485 351 P HA 0.007 nan 4.420 nan 0.000 0.271 351 P C -0.665 176.681 177.300 0.076 0.000 1.216 351 P CA -0.257 62.882 63.100 0.065 0.000 0.776 351 P CB 0.662 32.397 31.700 0.057 0.000 0.881 352 N N 2.385 121.087 118.700 0.004 0.000 2.353 352 N HA 0.035 4.775 4.740 -0.000 0.000 0.248 352 N C 0.083 175.661 175.510 0.113 0.000 1.240 352 N CA 0.769 53.816 53.050 -0.006 0.000 0.862 352 N CB 0.057 38.357 38.487 -0.311 0.000 1.086 352 N HN 0.202 nan 8.380 nan 0.000 0.453 353 K N 1.897 122.430 120.400 0.222 0.000 2.541 353 K HA 0.280 4.600 4.320 -0.000 0.000 0.250 353 K C -1.334 175.456 176.600 0.316 0.000 0.950 353 K CA -0.539 55.890 56.287 0.237 0.000 0.805 353 K CB 1.640 34.233 32.500 0.155 0.000 1.166 353 K HN 0.395 nan 8.250 nan 0.000 0.430 354 F N 3.951 124.002 119.950 0.168 0.000 2.404 354 F HA 0.466 4.993 4.527 0.000 0.000 0.354 354 F C -0.124 175.706 175.800 0.050 0.000 1.122 354 F CA -1.011 57.025 58.000 0.060 0.000 1.080 354 F CB 0.598 39.598 39.000 -0.000 0.000 1.131 354 F HN 0.394 nan 8.300 nan 0.000 0.471 355 I N 6.261 126.788 120.570 -0.071 0.000 2.342 355 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 355 I C -0.622 175.642 176.117 0.245 0.000 1.010 355 I CA -0.321 61.045 61.300 0.110 0.000 1.308 355 I CB 0.968 38.984 38.000 0.027 0.000 1.400 355 I HN 0.606 nan 8.210 nan 0.000 0.488 356 H N 6.897 126.151 119.070 0.307 0.000 3.036 356 H HA 0.427 4.983 4.556 -0.000 0.000 0.295 356 H C -1.585 173.975 175.328 0.386 0.000 1.124 356 H CA -0.921 55.364 56.048 0.396 0.000 1.507 356 H CB 0.943 30.996 29.762 0.486 0.000 1.591 356 H HN 0.360 nan 8.280 nan 0.000 0.510 357 L N 3.713 125.321 121.223 0.643 0.000 2.325 357 L HA 0.427 4.767 4.340 -0.000 0.000 0.278 357 L C 0.027 177.271 176.870 0.623 0.000 1.023 357 L CA -0.276 54.870 54.840 0.510 0.000 0.811 357 L CB 1.990 44.277 42.059 0.380 0.000 1.249 357 L HN 0.609 nan 8.230 nan 0.000 0.431 358 T N 2.029 116.823 114.554 0.401 0.000 2.879 358 T HA 0.344 4.694 4.350 -0.000 0.000 0.290 358 T C -1.318 173.551 174.700 0.281 0.000 0.993 358 T CA -0.351 61.917 62.100 0.280 0.000 0.975 358 T CB 0.898 69.822 68.868 0.093 0.000 0.981 358 T HN 0.301 nan 8.240 nan 0.000 0.439 359 Y N 3.242 123.664 120.300 0.203 0.000 2.328 359 Y HA 0.499 5.050 4.550 0.000 0.000 0.337 359 Y C -0.225 175.690 175.900 0.026 0.000 1.008 359 Y CA -0.769 57.417 58.100 0.144 0.000 1.129 359 Y CB 0.741 39.353 38.460 0.253 0.000 1.185 359 Y HN 0.439 nan 8.280 nan 0.000 0.476 360 K N 2.742 122.816 120.400 -0.544 0.000 2.323 360 K HA 0.636 4.956 4.320 -0.000 0.000 0.259 360 K C -0.510 175.663 176.600 -0.711 0.000 0.947 360 K CA -0.862 55.153 56.287 -0.452 0.000 0.819 360 K CB 1.035 33.404 32.500 -0.219 0.000 1.109 360 K HN 0.727 nan 8.250 nan 0.000 0.429 361 S N 1.302 116.753 115.700 -0.415 0.000 2.579 361 S HA 0.312 4.782 4.470 -0.000 0.000 0.275 361 S C 1.859 176.369 174.600 -0.150 0.000 1.345 361 S CA 0.121 58.193 58.200 -0.213 0.000 1.031 361 S CB 0.908 64.120 63.200 0.019 0.000 0.892 361 S HN 0.889 nan 8.310 nan 0.000 0.529 362 K N 1.919 122.261 120.400 -0.097 0.000 2.217 362 K HA 0.180 4.500 4.320 -0.000 0.000 0.202 362 K C 1.090 177.667 176.600 -0.040 0.000 1.051 362 K CA 1.051 57.298 56.287 -0.067 0.000 0.952 362 K CB -0.871 31.601 32.500 -0.046 0.000 0.736 362 K HN 0.775 nan 8.250 nan 0.000 0.453 363 G N -0.091 108.695 108.800 -0.023 0.000 2.525 363 G HA2 0.388 4.348 3.960 -0.000 0.000 0.287 363 G HA3 0.388 4.348 3.960 -0.000 0.000 0.287 363 G C -0.048 174.844 174.900 -0.014 0.000 1.350 363 G CA 0.114 45.206 45.100 -0.013 0.000 1.039 363 G HN 0.653 nan 8.290 nan 0.000 0.513 364 D N -1.306 119.089 120.400 -0.009 0.000 2.487 364 D HA 0.360 5.000 4.640 -0.000 0.000 0.243 364 D C 0.349 176.647 176.300 -0.004 0.000 1.154 364 D CA -0.110 53.885 54.000 -0.008 0.000 0.876 364 D CB 0.677 41.474 40.800 -0.006 0.000 1.161 364 D HN 0.343 nan 8.370 nan 0.000 0.478 365 V N 2.763 122.675 119.914 -0.004 0.000 2.455 365 V HA 0.221 4.341 4.120 -0.000 0.000 0.273 365 V C 1.253 177.348 176.094 0.002 0.000 1.045 365 V CA 0.057 62.358 62.300 0.003 0.000 0.976 365 V CB 1.075 32.901 31.823 0.004 0.000 0.993 365 V HN 0.743 nan 8.190 nan 0.000 0.475 366 K N 3.132 123.534 120.400 0.004 0.000 2.355 366 K HA 0.313 4.633 4.320 -0.000 0.000 0.198 366 K C 0.322 176.916 176.600 -0.010 0.000 1.039 366 K CA 0.156 56.441 56.287 -0.003 0.000 1.075 366 K CB 0.573 33.072 32.500 -0.001 0.000 0.870 366 K HN 0.462 nan 8.250 nan 0.000 0.540 367 K N 0.992 121.390 120.400 -0.002 0.000 2.550 367 K HA 0.259 4.579 4.320 -0.000 0.000 0.252 367 K C -1.651 174.956 176.600 0.013 0.000 0.943 367 K CA -0.537 55.743 56.287 -0.012 0.000 0.806 367 K CB 1.736 34.239 32.500 0.004 0.000 1.289 367 K HN -0.181 nan 8.250 nan 0.000 0.435 368 K N 3.867 124.270 120.400 0.005 0.000 2.274 368 K HA 0.545 4.865 4.320 -0.000 0.000 0.262 368 K C -0.690 175.967 176.600 0.096 0.000 0.961 368 K CA -0.635 55.692 56.287 0.067 0.000 0.833 368 K CB 1.597 34.145 32.500 0.081 0.000 1.102 368 K HN 0.386 nan 8.250 nan 0.000 0.436 369 I N 1.691 122.353 120.570 0.153 0.000 2.582 369 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 369 I C -0.780 175.451 176.117 0.190 0.000 1.066 369 I CA -0.884 60.540 61.300 0.208 0.000 1.053 369 I CB 2.186 40.314 38.000 0.213 0.000 1.241 369 I HN 0.637 nan 8.210 nan 0.000 0.421 370 A N 7.413 130.349 122.820 0.193 0.000 2.303 370 A HA 0.824 5.144 4.320 -0.000 0.000 0.320 370 A C -0.910 176.744 177.584 0.116 0.000 1.192 370 A CA -0.457 51.669 52.037 0.147 0.000 0.821 370 A CB 0.669 19.748 19.000 0.131 0.000 1.188 370 A HN 0.662 nan 8.150 nan 0.000 0.492 371 L N 3.188 124.430 121.223 0.031 0.000 2.313 371 L HA 0.571 4.911 4.340 -0.000 0.000 0.283 371 L C -0.919 176.006 176.870 0.091 0.000 1.013 371 L CA -0.844 54.029 54.840 0.056 0.000 0.816 371 L CB 1.720 43.785 42.059 0.011 0.000 1.236 371 L HN 0.405 nan 8.230 nan 0.000 0.419 372 V N 2.140 122.113 119.914 0.099 0.000 2.444 372 V HA 0.662 4.782 4.120 -0.000 0.000 0.294 372 V C 0.357 176.484 176.094 0.055 0.000 1.022 372 V CA -0.471 61.871 62.300 0.070 0.000 0.850 372 V CB 1.719 33.601 31.823 0.099 0.000 0.992 372 V HN 0.872 nan 8.190 nan 0.000 0.426 373 G N 2.998 111.801 108.800 0.005 0.000 2.452 373 G HA2 0.553 4.513 3.960 -0.000 0.000 0.324 373 G HA3 0.553 4.513 3.960 -0.000 0.000 0.324 373 G C -0.787 174.081 174.900 -0.053 0.000 1.214 373 G CA -0.763 44.338 45.100 0.001 0.000 0.947 373 G HN 0.683 nan 8.290 nan 0.000 0.478 374 K N 0.761 121.141 120.400 -0.035 0.000 2.368 374 K HA 0.439 4.759 4.320 -0.000 0.000 0.282 374 K C 0.526 177.076 176.600 -0.082 0.000 1.035 374 K CA -0.199 56.052 56.287 -0.061 0.000 0.973 374 K CB 0.679 33.158 32.500 -0.036 0.000 0.957 374 K HN 0.462 nan 8.250 nan 0.000 0.474 375 G N 6.154 114.898 108.800 -0.092 0.000 5.001 375 G HA2 0.272 4.232 3.960 -0.000 0.000 0.304 375 G HA3 0.272 4.232 3.960 -0.000 0.000 0.304 375 G C -0.531 174.347 174.900 -0.037 0.000 1.400 375 G CA -0.464 44.590 45.100 -0.076 0.000 1.029 375 G HN 0.482 nan 8.290 nan 0.000 0.584 376 I N 2.552 123.097 120.570 -0.041 0.000 2.304 376 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 376 I C 1.692 177.809 176.117 0.000 0.000 1.018 376 I CA -0.262 61.032 61.300 -0.010 0.000 1.260 376 I CB 0.977 38.961 38.000 -0.026 0.000 1.390 376 I HN 0.290 nan 8.210 nan 0.000 0.475 377 T N 2.895 117.473 114.554 0.040 0.000 3.014 377 T HA 0.035 4.385 4.350 -0.000 0.000 0.263 377 T C 0.231 175.032 174.700 0.169 0.000 1.078 377 T CA 0.609 62.743 62.100 0.057 0.000 1.135 377 T CB 0.085 68.959 68.868 0.010 0.000 0.895 377 T HN 0.316 nan 8.240 nan 0.000 0.480 378 F N 1.038 120.992 119.950 0.007 0.000 2.596 378 F HA 0.522 5.049 4.527 -0.000 0.000 0.311 378 F C -2.185 173.635 175.800 0.034 0.000 1.116 378 F CA -1.679 56.333 58.000 0.020 0.000 0.957 378 F CB 2.129 41.140 39.000 0.018 0.000 1.250 378 F HN -0.137 nan 8.300 nan 0.000 0.444 379 D N 2.571 122.460 120.400 -0.853 0.000 2.472 379 D HA 0.213 4.853 4.640 -0.000 0.000 0.234 379 D C 0.593 176.441 176.300 -0.753 0.000 1.088 379 D CA 0.096 53.768 54.000 -0.546 0.000 0.882 379 D CB 1.342 41.971 40.800 -0.285 0.000 1.037 379 D HN 0.479 nan 8.370 nan 0.000 0.520 380 S N 2.046 117.522 115.700 -0.373 0.000 2.489 380 S HA 0.182 4.652 4.470 -0.000 0.000 0.228 380 S C 1.720 176.273 174.600 -0.078 0.000 0.995 380 S CA 0.678 58.817 58.200 -0.102 0.000 0.934 380 S CB 0.078 63.382 63.200 0.173 0.000 0.771 380 S HN 0.735 nan 8.310 nan 0.000 0.522 381 G N 0.597 109.351 108.800 -0.077 0.000 2.258 381 G HA2 0.137 4.097 3.960 -0.000 0.000 0.233 381 G HA3 0.137 4.097 3.960 -0.000 0.000 0.233 381 G C 1.216 176.121 174.900 0.007 0.000 1.006 381 G CA 0.306 45.389 45.100 -0.030 0.000 0.620 381 G HN 1.816 nan 8.290 nan 0.000 0.511 382 G N -0.681 108.125 108.800 0.010 0.000 2.562 382 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.250 382 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.250 382 G C 0.521 175.373 174.900 -0.081 0.000 1.269 382 G CA 0.637 45.741 45.100 0.008 0.000 0.919 382 G HN 1.075 nan 8.290 nan 0.000 0.574 383 Y N 1.269 121.551 120.300 -0.030 0.000 2.333 383 Y HA -0.032 4.518 4.550 0.000 0.000 0.290 383 Y C 2.372 178.241 175.900 -0.051 0.000 1.144 383 Y CA 1.877 59.950 58.100 -0.045 0.000 1.228 383 Y CB -0.224 38.192 38.460 -0.074 0.000 0.985 383 Y HN 0.421 nan 8.280 nan 0.000 0.542 384 N N 1.204 119.935 118.700 0.052 0.000 3.193 384 N HA 0.094 4.834 4.740 -0.000 0.000 0.312 384 N C -0.725 174.781 175.510 -0.006 0.000 1.261 384 N CA -0.198 52.858 53.050 0.009 0.000 1.208 384 N CB -0.274 38.203 38.487 -0.018 0.000 1.471 384 N HN 0.077 nan 8.380 nan 0.000 0.548 385 L N 0.819 122.035 121.223 -0.011 0.000 2.543 385 L HA -0.055 4.285 4.340 -0.000 0.000 0.285 385 L C 0.220 177.081 176.870 -0.014 0.000 1.236 385 L CA 0.389 55.216 54.840 -0.022 0.000 0.871 385 L CB 0.390 42.433 42.059 -0.026 0.000 1.121 385 L HN 0.261 nan 8.230 nan 0.000 0.501 386 K N 5.085 125.475 120.400 -0.017 0.000 2.167 386 K HA 0.271 4.591 4.320 -0.000 0.000 0.275 386 K C 0.414 177.011 176.600 -0.006 0.000 1.103 386 K CA 0.586 56.863 56.287 -0.016 0.000 0.963 386 K CB 0.160 32.642 32.500 -0.030 0.000 1.243 386 K HN 0.758 nan 8.250 nan 0.000 0.407 387 A N 1.953 124.769 122.820 -0.006 0.000 2.390 387 A HA 0.296 4.616 4.320 -0.000 0.000 0.225 387 A C 0.716 178.297 177.584 -0.006 0.000 1.232 387 A CA -0.104 51.931 52.037 -0.004 0.000 0.964 387 A CB 0.542 19.540 19.000 -0.003 0.000 1.064 387 A HN 0.588 nan 8.150 nan 0.000 0.525 388 A N 1.246 124.062 122.820 -0.008 0.000 2.407 388 A HA 0.569 4.889 4.320 -0.000 0.000 0.248 388 A C -2.521 175.058 177.584 -0.008 0.000 1.082 388 A CA -1.109 50.922 52.037 -0.009 0.000 0.785 388 A CB -0.525 18.468 19.000 -0.011 0.000 1.020 388 A HN 0.180 nan 8.150 nan 0.000 0.489 389 P HA 0.257 nan 4.420 nan 0.000 0.264 389 P C 0.999 178.296 177.300 -0.005 0.000 1.193 389 P CA 1.876 64.972 63.100 -0.008 0.000 0.763 389 P CB 0.596 32.292 31.700 -0.008 0.000 0.810 390 G N 2.527 111.323 108.800 -0.008 0.000 2.179 390 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 390 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 390 G C 1.224 176.123 174.900 -0.000 0.000 0.977 390 G CA 0.568 45.666 45.100 -0.004 0.000 0.641 390 G HN 0.596 nan 8.290 nan 0.000 0.533 391 S N -0.117 115.580 115.700 -0.005 0.000 2.453 391 S HA 0.177 4.647 4.470 -0.000 0.000 0.231 391 S C 1.531 176.117 174.600 -0.023 0.000 1.005 391 S CA 1.262 59.458 58.200 -0.006 0.000 0.949 391 S CB -0.442 62.753 63.200 -0.009 0.000 0.774 391 S HN 1.364 nan 8.310 nan 0.000 0.510 392 M N 0.049 119.628 119.600 -0.035 0.000 2.298 392 M HA -0.155 4.325 4.480 -0.000 0.000 0.196 392 M C 0.644 176.897 176.300 -0.078 0.000 0.531 392 M CA 0.347 55.608 55.300 -0.065 0.000 0.459 392 M CB -1.855 30.691 32.600 -0.090 0.000 1.279 392 M HN 0.502 nan 8.290 nan 0.000 0.915 393 I N 1.635 122.183 120.570 -0.037 0.000 2.454 393 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 393 I C 2.142 178.285 176.117 0.043 0.000 1.156 393 I CA 2.364 63.657 61.300 -0.011 0.000 1.433 393 I CB -0.021 38.009 38.000 0.050 0.000 1.082 393 I HN 0.619 nan 8.210 nan 0.000 0.432 394 D N 0.583 120.982 120.400 -0.002 0.000 2.348 394 D HA -0.212 4.428 4.640 -0.000 0.000 0.216 394 D C 1.906 178.131 176.300 -0.125 0.000 0.970 394 D CA 0.621 54.611 54.000 -0.015 0.000 0.889 394 D CB -0.307 40.463 40.800 -0.049 0.000 0.912 394 D HN 0.404 nan 8.370 nan 0.000 0.524 395 L N -0.353 120.723 121.223 -0.244 0.000 2.592 395 L HA 0.160 4.500 4.340 -0.000 0.000 0.227 395 L C 1.739 178.413 176.870 -0.326 0.000 1.127 395 L CA 0.299 54.818 54.840 -0.536 0.000 0.884 395 L CB -0.119 41.490 42.059 -0.749 0.000 1.065 395 L HN -0.199 nan 8.230 nan 0.000 0.457 396 M N -0.169 119.377 119.600 -0.091 0.000 2.630 396 M HA -0.072 4.408 4.480 -0.000 0.000 0.254 396 M C 1.854 178.212 176.300 0.097 0.000 1.092 396 M CA 0.779 56.043 55.300 -0.060 0.000 1.087 396 M CB -0.832 31.479 32.600 -0.482 0.000 1.453 396 M HN 0.422 nan 8.290 nan 0.000 0.509 397 K N 0.784 121.333 120.400 0.249 0.000 2.281 397 K HA -0.176 4.144 4.320 -0.000 0.000 0.203 397 K C 1.540 178.258 176.600 0.197 0.000 1.046 397 K CA 1.412 57.844 56.287 0.242 0.000 0.938 397 K CB -1.056 31.529 32.500 0.140 0.000 0.737 397 K HN 0.485 nan 8.250 nan 0.000 0.458 398 F N 0.357 120.266 119.950 -0.069 0.000 2.811 398 F HA 0.195 4.722 4.527 0.000 0.000 0.301 398 F C 0.719 176.510 175.800 -0.016 0.000 1.151 398 F CA -0.485 57.501 58.000 -0.023 0.000 1.412 398 F CB 0.085 39.066 39.000 -0.033 0.000 1.113 398 F HN -0.127 nan 8.300 nan 0.000 0.579 399 D N 1.843 122.194 120.400 -0.082 0.000 2.352 399 D HA -0.018 4.622 4.640 -0.000 0.000 0.232 399 D C 1.223 177.403 176.300 -0.199 0.000 1.055 399 D CA 0.638 54.471 54.000 -0.280 0.000 0.891 399 D CB 0.002 40.727 40.800 -0.126 0.000 0.897 399 D HN 0.501 nan 8.370 nan 0.000 0.529 400 M N -2.445 117.071 119.600 -0.139 0.000 2.475 400 M HA 0.389 4.869 4.480 -0.000 0.000 0.283 400 M C 1.375 177.612 176.300 -0.105 0.000 1.165 400 M CA -0.169 55.072 55.300 -0.099 0.000 0.976 400 M CB 0.364 32.933 32.600 -0.051 0.000 1.428 400 M HN -0.326 nan 8.290 nan 0.000 0.495 401 S N 1.416 117.014 115.700 -0.170 0.000 2.399 401 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 401 S C 1.993 176.556 174.600 -0.061 0.000 1.022 401 S CA 1.599 59.733 58.200 -0.111 0.000 0.983 401 S CB -0.724 62.372 63.200 -0.173 0.000 0.803 401 S HN 0.792 nan 8.310 nan 0.000 0.480 402 G N 0.298 109.054 108.800 -0.074 0.000 2.433 402 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 402 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 402 G C 1.761 176.658 174.900 -0.005 0.000 1.186 402 G CA 1.030 46.117 45.100 -0.021 0.000 0.779 402 G HN 0.596 nan 8.290 nan 0.000 0.543 403 C N 1.132 120.414 119.300 -0.030 0.000 2.401 403 C HA 0.079 4.539 4.460 -0.000 0.000 0.276 403 C C 3.440 178.433 174.990 0.006 0.000 1.233 403 C CA 1.794 60.801 59.018 -0.018 0.000 1.753 403 C CB -1.130 26.582 27.740 -0.047 0.000 2.029 403 C HN 0.553 nan 8.230 nan 0.000 0.478 404 A N 0.467 123.274 122.820 -0.021 0.000 1.883 404 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 404 A C 2.533 180.123 177.584 0.011 0.000 1.186 404 A CA 2.506 54.524 52.037 -0.031 0.000 0.624 404 A CB -1.319 17.634 19.000 -0.078 0.000 0.822 404 A HN 0.951 nan 8.150 nan 0.000 0.444 405 A N -0.761 122.071 122.820 0.020 0.000 1.940 405 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 405 A C 2.247 179.877 177.584 0.077 0.000 1.176 405 A CA 1.941 54.000 52.037 0.036 0.000 0.631 405 A CB -0.893 18.136 19.000 0.048 0.000 0.814 405 A HN 0.417 nan 8.150 nan 0.000 0.446 406 V N -0.106 119.872 119.914 0.107 0.000 2.379 406 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 406 V C 2.516 178.720 176.094 0.185 0.000 1.044 406 V CA 1.800 64.221 62.300 0.201 0.000 1.036 406 V CB -0.593 31.351 31.823 0.202 0.000 0.664 406 V HN 0.573 nan 8.190 nan 0.000 0.453 407 L N 0.174 121.468 121.223 0.119 0.000 2.093 407 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 407 L C 2.624 179.561 176.870 0.111 0.000 1.085 407 L CA 1.522 56.418 54.840 0.094 0.000 0.755 407 L CB -1.113 41.073 42.059 0.211 0.000 0.904 407 L HN 0.457 nan 8.230 nan 0.000 0.435 408 G N -0.783 108.118 108.800 0.168 0.000 2.418 408 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 408 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 408 G C 1.809 176.766 174.900 0.094 0.000 1.158 408 G CA 0.834 46.024 45.100 0.150 0.000 0.771 408 G HN 0.450 nan 8.290 nan 0.000 0.545 409 C N 0.995 120.339 119.300 0.073 0.000 2.413 409 C HA 0.147 4.607 4.460 -0.000 0.000 0.276 409 C C 3.439 178.440 174.990 0.017 0.000 1.248 409 C CA 1.628 60.705 59.018 0.098 0.000 1.742 409 C CB -1.066 26.810 27.740 0.226 0.000 2.017 409 C HN 0.539 nan 8.230 nan 0.000 0.481 410 A N -1.153 121.496 122.820 -0.284 0.000 1.933 410 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 410 A C 2.013 179.395 177.584 -0.337 0.000 1.175 410 A CA 1.834 53.379 52.037 -0.819 0.000 0.628 410 A CB -1.159 17.124 19.000 -1.195 0.000 0.814 410 A HN 0.825 nan 8.150 nan 0.000 0.444 411 Y N 0.342 120.497 120.300 -0.241 0.000 2.097 411 Y HA -0.318 4.232 4.550 0.000 0.000 0.282 411 Y C 2.549 178.426 175.900 -0.039 0.000 1.152 411 Y CA 1.813 59.831 58.100 -0.137 0.000 1.136 411 Y CB -0.874 37.508 38.460 -0.131 0.000 0.975 411 Y HN 0.369 nan 8.280 nan 0.000 0.498 412 C N -0.868 118.355 119.300 -0.128 0.000 2.429 412 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 412 C C 2.818 177.711 174.990 -0.161 0.000 1.262 412 C CA 0.994 59.948 59.018 -0.106 0.000 1.733 412 C CB -1.252 26.548 27.740 0.100 0.000 2.010 412 C HN 0.518 nan 8.230 nan 0.000 0.483 413 V N 1.496 121.318 119.914 -0.153 0.000 2.307 413 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 413 V C 2.715 178.582 176.094 -0.379 0.000 1.045 413 V CA 2.410 64.562 62.300 -0.247 0.000 1.024 413 V CB -1.547 30.184 31.823 -0.153 0.000 0.651 413 V HN 0.638 nan 8.190 nan 0.000 0.449 414 G N -0.772 107.855 108.800 -0.288 0.000 2.462 414 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 414 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 414 G C 1.645 176.446 174.900 -0.165 0.000 1.121 414 G CA 1.670 46.681 45.100 -0.150 0.000 0.758 414 G HN 0.501 nan 8.290 nan 0.000 0.559 415 T N 0.532 114.904 114.554 -0.304 0.000 2.939 415 T HA 0.143 4.493 4.350 -0.000 0.000 0.254 415 T C 2.321 176.946 174.700 -0.124 0.000 1.041 415 T CA 0.274 62.218 62.100 -0.260 0.000 1.142 415 T CB -0.040 68.555 68.868 -0.456 0.000 0.874 415 T HN 0.133 nan 8.240 nan 0.000 0.452 416 L N 0.440 121.595 121.223 -0.113 0.000 2.418 416 L HA 0.191 4.531 4.340 -0.000 0.000 0.218 416 L C 0.338 177.191 176.870 -0.028 0.000 1.125 416 L CA 0.359 55.171 54.840 -0.047 0.000 0.835 416 L CB -0.390 41.661 42.059 -0.013 0.000 0.953 416 L HN 0.219 nan 8.230 nan 0.000 0.454 417 K N -0.067 120.305 120.400 -0.047 0.000 3.653 417 K HA -0.141 4.179 4.320 -0.000 0.000 0.275 417 K C -2.217 174.442 176.600 0.098 0.000 0.962 417 K CA -0.261 56.072 56.287 0.077 0.000 0.773 417 K CB -1.569 31.016 32.500 0.141 0.000 1.463 417 K HN 0.237 nan 8.250 nan 0.000 0.450 418 P HA -0.006 nan 4.420 nan 0.000 0.269 418 P C -0.152 177.257 177.300 0.181 0.000 1.209 418 P CA 0.332 63.465 63.100 0.056 0.000 0.776 418 P CB 0.699 32.389 31.700 -0.017 0.000 0.876 419 E N 1.049 121.314 120.200 0.108 0.000 2.283 419 E HA 0.163 4.513 4.350 -0.000 0.000 0.267 419 E C 0.209 176.855 176.600 0.076 0.000 1.045 419 E CA -0.517 55.939 56.400 0.093 0.000 0.884 419 E CB 0.170 29.899 29.700 0.049 0.000 1.106 419 E HN 0.401 nan 8.360 nan 0.000 0.408 420 N N -1.144 117.591 118.700 0.058 0.000 2.850 420 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 420 N C -1.117 174.420 175.510 0.045 0.000 1.060 420 N CA 0.337 53.409 53.050 0.036 0.000 0.825 420 N CB -0.751 37.749 38.487 0.021 0.000 1.132 420 N HN 0.126 nan 8.380 nan 0.000 0.564 421 V N 0.080 120.046 119.914 0.087 0.000 2.971 421 V HA 0.481 4.601 4.120 -0.000 0.000 0.309 421 V C -1.321 174.855 176.094 0.137 0.000 1.130 421 V CA -0.619 61.739 62.300 0.097 0.000 0.964 421 V CB 2.239 34.112 31.823 0.083 0.000 1.029 421 V HN 0.176 nan 8.190 nan 0.000 0.427 422 E N 5.833 126.085 120.200 0.087 0.000 2.199 422 E HA 0.570 4.920 4.350 -0.000 0.000 0.265 422 E C -1.742 174.865 176.600 0.012 0.000 0.882 422 E CA -0.700 55.730 56.400 0.050 0.000 0.759 422 E CB 1.629 31.337 29.700 0.014 0.000 1.148 422 E HN 0.589 nan 8.360 nan 0.000 0.412 423 I N 4.240 124.790 120.570 -0.033 0.000 2.498 423 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 423 I C -0.468 175.408 176.117 -0.402 0.000 1.032 423 I CA -0.694 60.485 61.300 -0.201 0.000 1.073 423 I CB 1.491 39.311 38.000 -0.300 0.000 1.251 423 I HN 0.627 nan 8.210 nan 0.000 0.426 424 H N 5.923 124.892 119.070 -0.169 0.000 2.459 424 H HA 0.459 5.015 4.556 -0.000 0.000 0.332 424 H C -1.218 173.991 175.328 -0.198 0.000 1.094 424 H CA -0.310 55.755 56.048 0.028 0.000 1.224 424 H CB 1.744 31.579 29.762 0.121 0.000 1.449 424 H HN 0.300 nan 8.280 nan 0.000 0.484 425 F N 3.677 123.816 119.950 0.315 0.000 2.402 425 F HA 0.370 4.897 4.527 0.000 0.000 0.355 425 F C -0.051 175.853 175.800 0.173 0.000 1.123 425 F CA -0.641 57.484 58.000 0.209 0.000 1.021 425 F CB 1.087 40.191 39.000 0.174 0.000 1.160 425 F HN 0.145 nan 8.300 nan 0.000 0.451 426 L N 2.487 123.825 121.223 0.192 0.000 2.381 426 L HA 0.753 5.093 4.340 -0.000 0.000 0.268 426 L C -0.348 176.396 176.870 -0.211 0.000 0.997 426 L CA -0.772 54.056 54.840 -0.021 0.000 0.818 426 L CB 2.280 44.344 42.059 0.008 0.000 1.310 426 L HN 0.535 nan 8.230 nan 0.000 0.416 427 S N 1.281 116.661 115.700 -0.532 0.000 2.649 427 S HA 0.670 5.140 4.470 -0.000 0.000 0.274 427 S C -0.811 173.211 174.600 -0.963 0.000 1.176 427 S CA -0.445 57.426 58.200 -0.548 0.000 0.988 427 S CB 1.609 64.656 63.200 -0.254 0.000 1.071 427 S HN 0.715 nan 8.310 nan 0.000 0.478 428 A N 4.618 126.845 122.820 -0.989 0.000 2.539 428 A HA 0.570 4.890 4.320 -0.000 0.000 0.306 428 A C -0.114 177.236 177.584 -0.391 0.000 1.392 428 A CA -0.308 51.094 52.037 -1.058 0.000 1.060 428 A CB -0.307 17.785 19.000 -1.512 0.000 1.134 428 A HN 0.779 nan 8.150 nan 0.000 0.542 429 V N 2.888 122.761 119.914 -0.069 0.000 2.465 429 V HA 0.495 4.615 4.120 -0.000 0.000 0.279 429 V C 0.522 176.769 176.094 0.254 0.000 1.045 429 V CA -0.150 62.193 62.300 0.072 0.000 0.938 429 V CB -0.064 31.774 31.823 0.026 0.000 0.986 429 V HN 1.221 nan 8.190 nan 0.000 0.467 430 C N 2.298 121.705 119.300 0.179 0.000 3.284 430 C HA 0.799 5.259 4.460 -0.000 0.000 0.348 430 C C -0.918 174.135 174.990 0.106 0.000 1.448 430 C CA -0.902 58.203 59.018 0.144 0.000 1.223 430 C CB 1.671 29.489 27.740 0.129 0.000 1.588 430 C HN 0.873 nan 8.230 nan 0.000 0.451 431 E N 0.778 121.047 120.200 0.114 0.000 2.272 431 E HA 0.454 4.804 4.350 -0.000 0.000 0.269 431 E C -1.594 175.080 176.600 0.122 0.000 0.877 431 E CA -0.270 56.216 56.400 0.143 0.000 0.755 431 E CB 1.583 31.416 29.700 0.222 0.000 1.192 431 E HN 0.659 nan 8.360 nan 0.000 0.422 432 N N 4.989 123.757 118.700 0.113 0.000 2.527 432 N HA 0.245 4.985 4.740 -0.000 0.000 0.236 432 N C -1.130 174.456 175.510 0.127 0.000 0.999 432 N CA -0.106 53.005 53.050 0.102 0.000 0.935 432 N CB 0.429 38.957 38.487 0.068 0.000 1.132 432 N HN 0.419 nan 8.380 nan 0.000 0.511 433 M N 1.433 121.108 119.600 0.124 0.000 2.755 433 M HA 0.489 4.969 4.480 -0.000 0.000 0.298 433 M C -0.761 175.549 176.300 0.016 0.000 1.251 433 M CA -1.023 54.336 55.300 0.100 0.000 0.817 433 M CB 1.577 34.237 32.600 0.101 0.000 1.760 433 M HN -0.037 nan 8.290 nan 0.000 0.473 434 V N 0.550 120.426 119.914 -0.062 0.000 2.417 434 V HA 0.744 4.864 4.120 -0.000 0.000 0.291 434 V C -0.203 175.812 176.094 -0.131 0.000 1.024 434 V CA -0.269 61.888 62.300 -0.237 0.000 0.861 434 V CB 1.504 33.112 31.823 -0.358 0.000 0.985 434 V HN 0.949 nan 8.190 nan 0.000 0.436 435 S N 3.040 118.700 115.700 -0.067 0.000 2.611 435 S HA 0.353 4.823 4.470 -0.000 0.000 0.268 435 S C 0.655 175.344 174.600 0.148 0.000 1.156 435 S CA -0.252 57.972 58.200 0.039 0.000 0.817 435 S CB 1.808 65.034 63.200 0.043 0.000 1.122 435 S HN 0.848 nan 8.310 nan 0.000 0.466 436 K N 1.394 121.859 120.400 0.108 0.000 2.280 436 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 436 K C 0.613 177.280 176.600 0.112 0.000 1.047 436 K CA 1.416 57.773 56.287 0.117 0.000 0.942 436 K CB -0.412 32.126 32.500 0.063 0.000 0.739 436 K HN 0.408 nan 8.250 nan 0.000 0.457 437 N N 0.961 119.721 118.700 0.100 0.000 2.336 437 N HA 0.037 4.777 4.740 -0.000 0.000 0.189 437 N C -0.321 175.268 175.510 0.131 0.000 1.113 437 N CA 0.125 53.227 53.050 0.087 0.000 0.858 437 N CB 0.453 38.968 38.487 0.048 0.000 0.970 437 N HN 0.110 nan 8.380 nan 0.000 0.471 438 S N 0.850 116.679 115.700 0.216 0.000 2.585 438 S HA 0.093 4.563 4.470 -0.000 0.000 0.273 438 S C 0.233 175.028 174.600 0.325 0.000 1.339 438 S CA -0.652 57.729 58.200 0.302 0.000 1.028 438 S CB 0.284 63.730 63.200 0.410 0.000 0.906 438 S HN 0.363 nan 8.310 nan 0.000 0.528 439 Y N 0.780 121.142 120.300 0.103 0.000 2.357 439 Y HA 0.558 5.108 4.550 -0.000 0.000 0.340 439 Y C 0.220 176.164 175.900 0.075 0.000 1.260 439 Y CA -1.113 57.023 58.100 0.061 0.000 1.425 439 Y CB 0.521 39.007 38.460 0.043 0.000 1.326 439 Y HN 0.427 nan 8.280 nan 0.000 0.580 440 R N 1.986 122.417 120.500 -0.116 0.000 2.778 440 R HA 0.413 4.753 4.340 -0.000 0.000 0.277 440 R C -2.811 173.308 176.300 -0.300 0.000 0.977 440 R CA -2.263 53.683 56.100 -0.256 0.000 0.950 440 R CB 1.370 31.528 30.300 -0.238 0.000 1.165 440 R HN 0.472 nan 8.270 nan 0.000 0.474 441 P HA -0.043 nan 4.420 nan 0.000 0.261 441 P C 0.480 177.700 177.300 -0.133 0.000 1.183 441 P CA 1.207 64.197 63.100 -0.183 0.000 0.761 441 P CB 0.559 32.184 31.700 -0.127 0.000 0.785 442 G N 2.380 111.124 108.800 -0.094 0.000 2.284 442 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.230 442 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.230 442 G C 0.103 174.978 174.900 -0.042 0.000 1.021 442 G CA -0.231 44.831 45.100 -0.063 0.000 0.619 442 G HN 0.502 nan 8.290 nan 0.000 0.510 443 D N 0.616 120.992 120.400 -0.040 0.000 2.449 443 D HA 0.430 5.070 4.640 -0.000 0.000 0.236 443 D C 0.755 177.084 176.300 0.047 0.000 1.149 443 D CA 0.509 54.515 54.000 0.009 0.000 0.878 443 D CB 0.621 41.457 40.800 0.061 0.000 1.198 443 D HN 0.397 nan 8.370 nan 0.000 0.446 444 I N 2.662 123.263 120.570 0.051 0.000 2.406 444 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 444 I C 0.065 176.236 176.117 0.090 0.000 0.999 444 I CA -0.709 60.637 61.300 0.077 0.000 1.124 444 I CB 1.063 39.102 38.000 0.064 0.000 1.289 444 I HN 0.220 nan 8.210 nan 0.000 0.441 445 I N 1.780 122.420 120.570 0.116 0.000 2.934 445 I HA 0.654 4.824 4.170 -0.000 0.000 0.306 445 I C -0.993 175.195 176.117 0.118 0.000 1.110 445 I CA -0.446 60.921 61.300 0.112 0.000 1.019 445 I CB 2.596 40.671 38.000 0.126 0.000 1.227 445 I HN 0.296 nan 8.210 nan 0.000 0.434 446 T N 3.438 118.052 114.554 0.100 0.000 2.809 446 T HA 0.685 5.035 4.350 -0.000 0.000 0.284 446 T C 0.086 174.853 174.700 0.111 0.000 0.992 446 T CA -0.400 61.762 62.100 0.104 0.000 0.957 446 T CB 1.439 70.352 68.868 0.076 0.000 0.942 446 T HN 0.846 nan 8.240 nan 0.000 0.439 447 A N 2.088 124.998 122.820 0.150 0.000 2.313 447 A HA 0.528 4.848 4.320 -0.000 0.000 0.261 447 A C 1.606 179.268 177.584 0.130 0.000 1.090 447 A CA -0.282 51.850 52.037 0.158 0.000 0.807 447 A CB 0.126 19.287 19.000 0.268 0.000 1.055 447 A HN 0.943 nan 8.150 nan 0.000 0.492 448 S N 0.380 116.151 115.700 0.117 0.000 2.507 448 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 448 S C 0.908 175.557 174.600 0.081 0.000 0.988 448 S CA 1.108 59.362 58.200 0.089 0.000 0.944 448 S CB -0.541 62.711 63.200 0.085 0.000 0.762 448 S HN 0.874 nan 8.310 nan 0.000 0.526 449 N N 1.069 119.834 118.700 0.108 0.000 2.314 449 N HA 0.240 4.980 4.740 -0.000 0.000 0.200 449 N C 1.203 176.731 175.510 0.031 0.000 1.135 449 N CA 0.537 53.620 53.050 0.056 0.000 0.835 449 N CB -0.422 38.087 38.487 0.037 0.000 0.989 449 N HN 0.543 nan 8.380 nan 0.000 0.478 450 G N -0.013 108.818 108.800 0.052 0.000 2.199 450 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 450 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 450 G C -0.178 174.745 174.900 0.039 0.000 0.982 450 G CA 0.091 45.214 45.100 0.037 0.000 0.632 450 G HN 0.451 nan 8.290 nan 0.000 0.529 451 K N 2.300 122.727 120.400 0.044 0.000 2.379 451 K HA 0.385 4.705 4.320 -0.000 0.000 0.284 451 K C 0.915 177.579 176.600 0.107 0.000 1.044 451 K CA 0.652 56.959 56.287 0.034 0.000 0.974 451 K CB 0.548 33.018 32.500 -0.051 0.000 0.962 451 K HN 0.434 nan 8.250 nan 0.000 0.474 452 T N 0.667 115.274 114.554 0.089 0.000 2.897 452 T HA 0.479 4.829 4.350 -0.000 0.000 0.294 452 T C 0.248 175.045 174.700 0.161 0.000 1.004 452 T CA -0.691 61.480 62.100 0.118 0.000 1.106 452 T CB 0.409 69.334 68.868 0.094 0.000 0.949 452 T HN 0.354 nan 8.240 nan 0.000 0.520 453 I N 1.894 122.582 120.570 0.196 0.000 2.466 453 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 453 I C 0.178 176.406 176.117 0.185 0.000 1.026 453 I CA -0.823 60.628 61.300 0.251 0.000 1.078 453 I CB 2.118 40.331 38.000 0.355 0.000 1.249 453 I HN 0.734 nan 8.210 nan 0.000 0.429 454 E N 5.661 125.960 120.200 0.165 0.000 2.180 454 E HA 0.266 4.616 4.350 -0.000 0.000 0.283 454 E C -0.951 175.703 176.600 0.090 0.000 1.061 454 E CA -0.555 55.916 56.400 0.119 0.000 0.861 454 E CB 1.153 30.923 29.700 0.118 0.000 1.056 454 E HN 0.360 nan 8.360 nan 0.000 0.407 455 V N 5.092 125.046 119.914 0.066 0.000 2.439 455 V HA 0.099 4.219 4.120 -0.000 0.000 0.271 455 V C 1.189 177.267 176.094 -0.026 0.000 1.040 455 V CA 0.734 63.047 62.300 0.023 0.000 1.002 455 V CB 1.093 32.925 31.823 0.014 0.000 1.000 455 V HN 0.936 nan 8.190 nan 0.000 0.477 456 G N 4.006 112.786 108.800 -0.034 0.000 2.719 456 G HA2 0.031 3.991 3.960 -0.000 0.000 0.211 456 G HA3 0.031 3.991 3.960 -0.000 0.000 0.211 456 G C 0.541 175.403 174.900 -0.064 0.000 1.140 456 G CA 0.079 45.155 45.100 -0.040 0.000 0.790 456 G HN 0.591 nan 8.290 nan 0.000 0.529 457 N N -0.246 118.406 118.700 -0.081 0.000 2.537 457 N HA 0.064 4.804 4.740 -0.000 0.000 0.281 457 N C 0.942 176.390 175.510 -0.103 0.000 1.097 457 N CA 0.288 53.288 53.050 -0.083 0.000 0.964 457 N CB 1.496 39.948 38.487 -0.057 0.000 1.588 457 N HN -0.026 nan 8.380 nan 0.000 0.511 458 T N -0.972 113.489 114.554 -0.155 0.000 3.072 458 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 458 T C 0.959 175.683 174.700 0.039 0.000 1.127 458 T CA 0.841 62.820 62.100 -0.200 0.000 1.107 458 T CB 0.091 68.745 68.868 -0.357 0.000 0.910 458 T HN 0.337 nan 8.240 nan 0.000 0.513 459 D N 1.702 122.103 120.400 0.001 0.000 2.349 459 D HA 0.221 4.861 4.640 -0.000 0.000 0.224 459 D C 1.115 177.417 176.300 0.004 0.000 1.029 459 D CA 0.129 54.134 54.000 0.009 0.000 0.879 459 D CB -0.283 40.510 40.800 -0.012 0.000 0.906 459 D HN 0.552 nan 8.370 nan 0.000 0.528 460 A N 1.003 123.821 122.820 -0.004 0.000 3.282 460 A HA 0.143 4.463 4.320 -0.000 0.000 0.287 460 A C 1.385 178.957 177.584 -0.021 0.000 1.366 460 A CA -0.361 51.654 52.037 -0.036 0.000 1.069 460 A CB -0.204 18.743 19.000 -0.089 0.000 1.109 460 A HN 0.139 nan 8.150 nan 0.000 0.638 461 E N 0.063 120.284 120.200 0.035 0.000 2.299 461 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 461 E C 1.470 178.072 176.600 0.003 0.000 0.998 461 E CA 1.209 57.646 56.400 0.063 0.000 0.851 461 E CB -0.865 28.899 29.700 0.106 0.000 0.795 461 E HN 0.363 nan 8.360 nan 0.000 0.492 462 G N 2.803 111.595 108.800 -0.013 0.000 2.421 462 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.216 462 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.216 462 G C 1.860 176.744 174.900 -0.026 0.000 1.171 462 G CA 1.342 46.431 45.100 -0.018 0.000 0.775 462 G HN 0.465 nan 8.290 nan 0.000 0.543 463 R N 0.359 120.827 120.500 -0.053 0.000 2.152 463 R HA 0.094 4.434 4.340 -0.000 0.000 0.232 463 R C 2.259 178.557 176.300 -0.003 0.000 1.117 463 R CA 1.147 57.220 56.100 -0.045 0.000 0.981 463 R CB -0.611 29.602 30.300 -0.146 0.000 0.870 463 R HN 0.398 nan 8.270 nan 0.000 0.451 464 L N 1.622 122.814 121.223 -0.052 0.000 2.056 464 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 464 L C 2.858 179.720 176.870 -0.014 0.000 1.078 464 L CA 1.877 56.715 54.840 -0.003 0.000 0.749 464 L CB -0.852 41.210 42.059 0.006 0.000 0.901 464 L HN 0.445 nan 8.230 nan 0.000 0.433 465 T N -1.934 112.620 114.554 0.000 0.000 2.812 465 T HA -0.111 4.239 4.350 -0.000 0.000 0.264 465 T C 1.913 176.555 174.700 -0.098 0.000 1.042 465 T CA 0.744 62.845 62.100 0.002 0.000 1.140 465 T CB -0.533 68.343 68.868 0.012 0.000 0.870 465 T HN 0.180 nan 8.240 nan 0.000 0.445 466 L N 1.086 122.261 121.223 -0.080 0.000 2.079 466 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 466 L C 3.352 180.141 176.870 -0.135 0.000 1.081 466 L CA 1.231 56.024 54.840 -0.077 0.000 0.752 466 L CB -0.816 41.230 42.059 -0.021 0.000 0.896 466 L HN 0.419 nan 8.230 nan 0.000 0.433 467 A N -0.149 122.515 122.820 -0.261 0.000 1.883 467 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 467 A C 1.978 179.357 177.584 -0.342 0.000 1.186 467 A CA 2.065 53.707 52.037 -0.658 0.000 0.624 467 A CB -0.541 17.628 19.000 -1.385 0.000 0.822 467 A HN 0.354 nan 8.150 nan 0.000 0.444 468 D N -0.182 120.123 120.400 -0.159 0.000 2.178 468 D HA -0.016 4.624 4.640 -0.000 0.000 0.202 468 D C 2.192 178.544 176.300 0.086 0.000 0.974 468 D CA 1.340 55.345 54.000 0.009 0.000 0.841 468 D CB -0.288 40.569 40.800 0.095 0.000 0.953 468 D HN 0.431 nan 8.370 nan 0.000 0.478 469 A N 0.616 123.475 122.820 0.065 0.000 1.930 469 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 469 A C 2.383 180.073 177.584 0.176 0.000 1.175 469 A CA 0.670 52.821 52.037 0.190 0.000 0.627 469 A CB -0.618 18.379 19.000 -0.005 0.000 0.815 469 A HN 0.183 nan 8.150 nan 0.000 0.443 470 L N -0.591 120.671 121.223 0.065 0.000 2.046 470 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 470 L C 2.522 179.429 176.870 0.061 0.000 1.077 470 L CA 1.043 55.907 54.840 0.040 0.000 0.747 470 L CB -0.613 41.402 42.059 -0.073 0.000 0.896 470 L HN 0.236 nan 8.230 nan 0.000 0.432 471 V N -0.838 119.126 119.914 0.084 0.000 2.287 471 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 471 V C 2.229 178.369 176.094 0.077 0.000 1.053 471 V CA 2.064 64.414 62.300 0.083 0.000 1.027 471 V CB -0.677 31.214 31.823 0.114 0.000 0.646 471 V HN 0.416 nan 8.190 nan 0.000 0.447 472 Y N 1.171 121.460 120.300 -0.019 0.000 2.181 472 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 472 Y C 2.396 178.262 175.900 -0.057 0.000 1.146 472 Y CA 1.661 59.722 58.100 -0.064 0.000 1.164 472 Y CB -0.454 37.935 38.460 -0.119 0.000 0.982 472 Y HN 0.154 nan 8.280 nan 0.000 0.515 473 A N 0.113 123.041 122.820 0.180 0.000 1.908 473 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 473 A C 2.182 179.742 177.584 -0.039 0.000 1.181 473 A CA 2.008 54.086 52.037 0.069 0.000 0.627 473 A CB -0.916 18.162 19.000 0.130 0.000 0.818 473 A HN 0.651 nan 8.150 nan 0.000 0.445 474 E N -0.170 120.018 120.200 -0.020 0.000 2.150 474 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 474 E C 1.803 178.352 176.600 -0.086 0.000 0.985 474 E CA 1.154 57.531 56.400 -0.038 0.000 0.814 474 E CB -0.071 29.614 29.700 -0.024 0.000 0.752 474 E HN 0.605 nan 8.360 nan 0.000 0.466 475 K N 0.120 120.440 120.400 -0.133 0.000 2.362 475 K HA -0.079 4.241 4.320 -0.000 0.000 0.200 475 K C 1.908 178.381 176.600 -0.212 0.000 1.046 475 K CA 0.541 56.725 56.287 -0.172 0.000 0.952 475 K CB 0.034 32.404 32.500 -0.216 0.000 0.753 475 K HN 0.256 nan 8.250 nan 0.000 0.466 476 L N 0.042 121.108 121.223 -0.260 0.000 2.376 476 L HA -0.000 4.340 4.340 -0.000 0.000 0.219 476 L C 0.921 177.695 176.870 -0.159 0.000 1.133 476 L CA 0.489 55.165 54.840 -0.273 0.000 0.816 476 L CB -0.516 41.283 42.059 -0.432 0.000 0.933 476 L HN 0.352 nan 8.230 nan 0.000 0.449 477 G N 1.344 110.079 108.800 -0.109 0.000 2.368 477 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.290 477 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.290 477 G C -0.028 174.849 174.900 -0.038 0.000 1.098 477 G CA 0.196 45.259 45.100 -0.062 0.000 1.073 477 G HN 0.234 nan 8.290 nan 0.000 0.511 478 V N -2.905 116.993 119.914 -0.028 0.000 2.966 478 V HA 0.736 4.856 4.120 -0.000 0.000 0.317 478 V C 1.105 177.174 176.094 -0.042 0.000 1.070 478 V CA -0.038 62.264 62.300 0.003 0.000 1.008 478 V CB 1.735 33.594 31.823 0.060 0.000 1.070 478 V HN 0.084 nan 8.190 nan 0.000 0.457 479 D N -0.146 120.186 120.400 -0.113 0.000 2.123 479 D HA 0.050 4.690 4.640 -0.000 0.000 0.200 479 D C -0.234 175.840 176.300 -0.377 0.000 0.976 479 D CA 2.068 55.869 54.000 -0.331 0.000 0.831 479 D CB 0.021 40.489 40.800 -0.553 0.000 0.974 479 D HN 0.662 nan 8.370 nan 0.000 0.469 480 Y N -0.690 119.689 120.300 0.133 0.000 2.524 480 Y HA 0.494 5.044 4.550 0.000 0.000 0.347 480 Y C -0.170 175.835 175.900 0.176 0.000 1.005 480 Y CA -0.969 57.233 58.100 0.170 0.000 1.025 480 Y CB 1.814 40.430 38.460 0.259 0.000 1.275 480 Y HN -0.312 nan 8.280 nan 0.000 0.460 481 I N 3.136 123.925 120.570 0.365 0.000 2.418 481 I HA 0.547 4.717 4.170 -0.000 0.000 0.287 481 I C -1.141 175.136 176.117 0.267 0.000 1.008 481 I CA -0.940 60.550 61.300 0.317 0.000 1.104 481 I CB 1.621 39.837 38.000 0.360 0.000 1.264 481 I HN 0.229 nan 8.210 nan 0.000 0.438 482 V N 4.832 124.838 119.914 0.153 0.000 2.487 482 V HA 0.321 4.441 4.120 -0.000 0.000 0.298 482 V C -0.691 175.461 176.094 0.097 0.000 1.028 482 V CA -0.581 61.721 62.300 0.003 0.000 0.860 482 V CB 1.960 33.645 31.823 -0.230 0.000 0.991 482 V HN 0.863 nan 8.190 nan 0.000 0.427 483 D N 4.014 124.510 120.400 0.160 0.000 2.228 483 D HA 0.694 5.334 4.640 -0.000 0.000 0.247 483 D C -0.589 175.796 176.300 0.142 0.000 0.995 483 D CA -0.573 53.550 54.000 0.204 0.000 0.903 483 D CB 2.475 43.480 40.800 0.343 0.000 1.205 483 D HN 0.516 nan 8.370 nan 0.000 0.459 484 I N 0.481 121.119 120.570 0.114 0.000 2.569 484 I HA 0.724 4.894 4.170 -0.000 0.000 0.290 484 I C -1.776 174.384 176.117 0.072 0.000 1.088 484 I CA -0.668 60.675 61.300 0.071 0.000 1.047 484 I CB 1.443 39.473 38.000 0.051 0.000 1.237 484 I HN 0.807 nan 8.210 nan 0.000 0.421 485 A N 3.298 126.153 122.820 0.058 0.000 2.566 485 A HA 0.547 4.867 4.320 -0.000 0.000 0.297 485 A C -0.504 177.076 177.584 -0.006 0.000 1.059 485 A CA -0.448 51.617 52.037 0.045 0.000 0.691 485 A CB 1.364 20.455 19.000 0.152 0.000 1.282 485 A HN 0.679 nan 8.150 nan 0.000 0.401 486 T N 1.114 115.605 114.554 -0.104 0.000 3.945 486 T HA 0.335 4.685 4.350 -0.000 0.000 0.306 486 T C 0.732 175.403 174.700 -0.048 0.000 1.475 486 T CA -0.071 61.933 62.100 -0.160 0.000 1.177 486 T CB -0.290 68.261 68.868 -0.528 0.000 1.272 486 T HN 0.570 nan 8.240 nan 0.000 0.930 487 L N 2.591 123.844 121.223 0.049 0.000 2.145 487 L HA 0.309 4.649 4.340 -0.000 0.000 0.201 487 L C 1.095 178.014 176.870 0.081 0.000 1.075 487 L CA 1.219 56.108 54.840 0.081 0.000 0.773 487 L CB 0.029 42.195 42.059 0.178 0.000 0.936 487 L HN 0.783 nan 8.230 nan 0.000 0.451 488 T N -4.301 110.321 114.554 0.113 0.000 2.881 488 T HA 0.504 4.854 4.350 -0.000 0.000 0.290 488 T C 0.930 175.717 174.700 0.145 0.000 1.000 488 T CA -0.321 61.847 62.100 0.114 0.000 0.978 488 T CB 1.359 70.297 68.868 0.116 0.000 0.997 488 T HN 0.147 nan 8.240 nan 0.000 0.443 489 G N 1.375 110.261 108.800 0.143 0.000 2.462 489 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.220 489 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.220 489 G C 1.588 176.635 174.900 0.244 0.000 1.121 489 G CA 0.621 45.830 45.100 0.182 0.000 0.758 489 G HN 1.161 nan 8.290 nan 0.000 0.559 490 A N 0.558 123.506 122.820 0.213 0.000 2.076 490 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 490 A C 2.350 180.092 177.584 0.265 0.000 1.160 490 A CA 1.703 53.895 52.037 0.259 0.000 0.653 490 A CB -0.314 18.775 19.000 0.148 0.000 0.801 490 A HN 0.299 nan 8.150 nan 0.000 0.455 491 M N -0.411 119.313 119.600 0.205 0.000 2.144 491 M HA -0.141 4.339 4.480 -0.000 0.000 0.260 491 M C 1.996 178.351 176.300 0.092 0.000 1.067 491 M CA 1.255 56.652 55.300 0.161 0.000 1.095 491 M CB -1.456 31.233 32.600 0.148 0.000 1.365 491 M HN 0.442 nan 8.290 nan 0.000 0.406 492 L N -1.934 119.320 121.223 0.052 0.000 2.191 492 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 492 L C 2.030 178.713 176.870 -0.313 0.000 1.103 492 L CA 1.199 55.945 54.840 -0.157 0.000 0.769 492 L CB -0.677 41.207 42.059 -0.292 0.000 0.908 492 L HN 0.237 nan 8.230 nan 0.000 0.438 493 Y N -1.224 119.081 120.300 0.008 0.000 2.517 493 Y HA -0.078 4.472 4.550 -0.000 0.000 0.281 493 Y C 2.735 178.631 175.900 -0.008 0.000 1.125 493 Y CA 0.749 58.846 58.100 -0.005 0.000 1.283 493 Y CB 0.006 38.467 38.460 0.001 0.000 1.042 493 Y HN 0.228 nan 8.280 nan 0.000 0.547 494 S N -0.759 115.009 115.700 0.112 0.000 2.433 494 S HA 0.052 4.522 4.470 -0.000 0.000 0.216 494 S C 1.495 176.078 174.600 -0.028 0.000 1.031 494 S CA 0.471 58.709 58.200 0.062 0.000 0.931 494 S CB -0.571 62.696 63.200 0.111 0.000 0.875 494 S HN 0.319 nan 8.310 nan 0.000 0.553 495 L N 1.018 122.225 121.223 -0.026 0.000 2.609 495 L HA 0.426 4.766 4.340 -0.000 0.000 0.230 495 L C 1.534 178.344 176.870 -0.100 0.000 1.087 495 L CA 0.308 55.094 54.840 -0.091 0.000 0.874 495 L CB -0.262 41.789 42.059 -0.014 0.000 1.114 495 L HN 0.753 nan 8.230 nan 0.000 0.488 496 G N 1.105 109.863 108.800 -0.069 0.000 2.499 496 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.232 496 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.232 496 G C 0.561 175.454 174.900 -0.012 0.000 1.251 496 G CA 0.162 45.215 45.100 -0.078 0.000 0.917 496 G HN 0.182 nan 8.290 nan 0.000 0.580 497 T N -2.378 112.185 114.554 0.014 0.000 3.060 497 T HA 0.453 4.803 4.350 -0.000 0.000 0.249 497 T C 2.166 176.921 174.700 0.092 0.000 1.079 497 T CA 1.755 63.908 62.100 0.090 0.000 1.013 497 T CB 0.482 69.446 68.868 0.160 0.000 0.975 497 T HN 1.505 nan 8.240 nan 0.000 0.518 498 S N -0.269 115.492 115.700 0.102 0.000 2.444 498 S HA 0.259 4.729 4.470 -0.000 0.000 0.223 498 S C -0.243 174.575 174.600 0.364 0.000 1.054 498 S CA -0.283 58.046 58.200 0.216 0.000 0.947 498 S CB -0.044 63.265 63.200 0.183 0.000 0.850 498 S HN 0.397 nan 8.310 nan 0.000 0.527 499 Y N 1.490 121.791 120.300 0.002 0.000 2.377 499 Y HA 0.776 5.326 4.550 -0.000 0.000 0.339 499 Y C 0.488 176.369 175.900 -0.031 0.000 1.011 499 Y CA -1.707 56.419 58.100 0.044 0.000 1.093 499 Y CB 1.221 39.719 38.460 0.065 0.000 1.201 499 Y HN 0.362 nan 8.280 nan 0.000 0.455 500 A N 1.527 124.390 122.820 0.072 0.000 2.304 500 A HA 0.693 5.013 4.320 -0.000 0.000 0.271 500 A C 0.442 178.098 177.584 0.120 0.000 1.091 500 A CA -0.004 52.028 52.037 -0.008 0.000 0.812 500 A CB 0.095 19.043 19.000 -0.086 0.000 1.056 500 A HN 0.883 nan 8.150 nan 0.000 0.489 501 G N -0.643 108.207 108.800 0.084 0.000 2.348 501 G HA2 0.513 4.473 3.960 -0.000 0.000 0.312 501 G HA3 0.513 4.473 3.960 -0.000 0.000 0.312 501 G C -0.910 173.964 174.900 -0.043 0.000 1.126 501 G CA -0.253 44.862 45.100 0.025 0.000 0.865 501 G HN 1.115 nan 8.290 nan 0.000 0.474 502 V N 3.050 122.891 119.914 -0.122 0.000 2.459 502 V HA 0.836 4.956 4.120 -0.000 0.000 0.295 502 V C -1.087 174.924 176.094 -0.137 0.000 1.029 502 V CA -0.849 61.390 62.300 -0.102 0.000 0.874 502 V CB 0.974 32.715 31.823 -0.137 0.000 0.985 502 V HN 0.562 nan 8.190 nan 0.000 0.438 503 F N 4.062 124.015 119.950 0.006 0.000 2.611 503 F HA 0.995 5.522 4.527 -0.000 0.000 0.324 503 F C 0.703 176.386 175.800 -0.196 0.000 1.061 503 F CA 0.040 58.094 58.000 0.089 0.000 0.954 503 F CB 2.508 41.606 39.000 0.164 0.000 1.301 503 F HN 0.801 nan 8.300 nan 0.000 0.482 504 G N 0.493 109.314 108.800 0.036 0.000 2.349 504 G HA2 0.250 4.210 3.960 -0.000 0.000 0.294 504 G HA3 0.250 4.210 3.960 -0.000 0.000 0.294 504 G C -1.449 173.485 174.900 0.056 0.000 1.380 504 G CA -0.782 44.142 45.100 -0.293 0.000 0.811 504 G HN 0.661 nan 8.290 nan 0.000 0.519 505 N N -0.996 117.792 118.700 0.146 0.000 2.177 505 N HA 0.195 4.935 4.740 -0.000 0.000 0.218 505 N C -0.090 175.519 175.510 0.165 0.000 1.182 505 N CA -0.304 52.907 53.050 0.268 0.000 0.882 505 N CB 0.789 39.533 38.487 0.429 0.000 1.052 505 N HN 0.429 nan 8.380 nan 0.000 0.519 506 N N -0.020 118.726 118.700 0.076 0.000 2.519 506 N HA 0.131 4.871 4.740 -0.000 0.000 0.291 506 N C -0.082 175.384 175.510 -0.073 0.000 1.107 506 N CA -0.414 52.661 53.050 0.041 0.000 0.904 506 N CB 1.958 40.496 38.487 0.085 0.000 1.500 506 N HN 0.091 nan 8.380 nan 0.000 0.510 507 E N 2.028 122.185 120.200 -0.072 0.000 2.106 507 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 507 E C 1.022 177.483 176.600 -0.231 0.000 0.984 507 E CA 0.947 57.224 56.400 -0.204 0.000 0.806 507 E CB 0.193 29.840 29.700 -0.089 0.000 0.750 507 E HN 0.728 nan 8.360 nan 0.000 0.458 508 E N 0.340 120.474 120.200 -0.109 0.000 2.038 508 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 508 E C 2.205 178.719 176.600 -0.143 0.000 1.000 508 E CA 1.227 57.575 56.400 -0.088 0.000 0.803 508 E CB -0.129 29.575 29.700 0.006 0.000 0.750 508 E HN 0.260 nan 8.360 nan 0.000 0.448 509 L N 1.262 122.402 121.223 -0.138 0.000 2.012 509 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 509 L C 2.300 178.967 176.870 -0.339 0.000 1.073 509 L CA 1.595 56.282 54.840 -0.255 0.000 0.748 509 L CB -0.558 41.388 42.059 -0.189 0.000 0.891 509 L HN 0.222 nan 8.230 nan 0.000 0.431 510 I N -0.026 120.301 120.570 -0.404 0.000 2.194 510 I HA -0.365 3.805 4.170 -0.000 0.000 0.246 510 I C 2.146 177.960 176.117 -0.505 0.000 1.093 510 I CA 1.442 62.401 61.300 -0.569 0.000 1.355 510 I CB -0.600 36.828 38.000 -0.955 0.000 1.046 510 I HN 0.398 nan 8.210 nan 0.000 0.413 511 N N 0.996 119.440 118.700 -0.427 0.000 2.104 511 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 511 N C 1.732 177.120 175.510 -0.203 0.000 1.024 511 N CA 1.280 54.153 53.050 -0.296 0.000 0.853 511 N CB -0.267 38.088 38.487 -0.220 0.000 1.008 511 N HN 0.402 nan 8.380 nan 0.000 0.424 512 K N 0.300 120.597 120.400 -0.173 0.000 2.097 512 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 512 K C 1.784 178.345 176.600 -0.066 0.000 1.049 512 K CA 0.687 56.931 56.287 -0.072 0.000 0.933 512 K CB 0.018 32.516 32.500 -0.003 0.000 0.717 512 K HN 0.117 nan 8.250 nan 0.000 0.442 513 I N 1.380 121.821 120.570 -0.215 0.000 2.252 513 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 513 I C 2.231 178.240 176.117 -0.181 0.000 1.102 513 I CA 1.349 62.495 61.300 -0.256 0.000 1.385 513 I CB -1.015 36.763 38.000 -0.370 0.000 1.064 513 I HN 0.160 nan 8.210 nan 0.000 0.414 514 L N 0.081 121.180 121.223 -0.206 0.000 2.042 514 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 514 L C 2.654 179.454 176.870 -0.115 0.000 1.076 514 L CA 1.303 56.042 54.840 -0.168 0.000 0.749 514 L CB -0.711 41.224 42.059 -0.207 0.000 0.893 514 L HN 0.255 nan 8.230 nan 0.000 0.432 515 Q N 0.287 120.028 119.800 -0.098 0.000 2.050 515 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 515 Q C 2.279 178.256 176.000 -0.037 0.000 0.980 515 Q CA 2.283 58.050 55.803 -0.060 0.000 0.840 515 Q CB -0.254 28.456 28.738 -0.047 0.000 0.898 515 Q HN 0.331 nan 8.270 nan 0.000 0.424 516 S N -0.355 115.333 115.700 -0.019 0.000 2.399 516 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 516 S C 1.926 176.501 174.600 -0.042 0.000 1.022 516 S CA 1.021 59.223 58.200 0.002 0.000 0.983 516 S CB -0.556 62.681 63.200 0.062 0.000 0.803 516 S HN 0.516 nan 8.310 nan 0.000 0.480 517 S N 1.364 117.019 115.700 -0.076 0.000 2.348 517 S HA -0.136 4.334 4.470 -0.000 0.000 0.221 517 S C 1.846 176.386 174.600 -0.099 0.000 1.033 517 S CA 1.252 59.392 58.200 -0.101 0.000 1.010 517 S CB -0.229 62.909 63.200 -0.103 0.000 0.891 517 S HN 0.453 nan 8.310 nan 0.000 0.442 518 K N 0.069 120.421 120.400 -0.079 0.000 2.044 518 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 518 K C 2.397 178.964 176.600 -0.055 0.000 1.049 518 K CA 1.942 58.188 56.287 -0.068 0.000 0.927 518 K CB -0.638 31.834 32.500 -0.048 0.000 0.713 518 K HN 0.707 nan 8.250 nan 0.000 0.443 519 T N -1.703 112.835 114.554 -0.026 0.000 3.067 519 T HA -0.020 4.330 4.350 -0.000 0.000 0.261 519 T C 1.918 176.640 174.700 0.038 0.000 1.110 519 T CA 1.012 63.117 62.100 0.009 0.000 1.113 519 T CB -0.002 68.883 68.868 0.027 0.000 0.917 519 T HN 0.176 nan 8.240 nan 0.000 0.499 520 S N 1.410 117.115 115.700 0.009 0.000 2.501 520 S HA 0.098 4.568 4.470 -0.000 0.000 0.220 520 S C 1.009 175.587 174.600 -0.037 0.000 0.997 520 S CA -0.030 58.189 58.200 0.032 0.000 0.919 520 S CB -0.611 62.563 63.200 -0.044 0.000 0.778 520 S HN 0.513 nan 8.310 nan 0.000 0.523 521 N N 1.671 120.278 118.700 -0.154 0.000 2.714 521 N HA -0.134 4.606 4.740 -0.000 0.000 0.250 521 N C -1.146 174.183 175.510 -0.301 0.000 1.117 521 N CA 0.974 53.811 53.050 -0.354 0.000 0.719 521 N CB -1.212 36.802 38.487 -0.788 0.000 1.081 521 N HN 0.718 nan 8.380 nan 0.000 0.557 522 E N 0.875 120.945 120.200 -0.217 0.000 2.101 522 E HA 0.244 4.594 4.350 -0.000 0.000 0.260 522 E C -2.360 174.157 176.600 -0.139 0.000 0.897 522 E CA -1.566 54.681 56.400 -0.255 0.000 0.744 522 E CB 1.342 30.696 29.700 -0.577 0.000 1.140 522 E HN 0.107 nan 8.360 nan 0.000 0.419 523 P HA 0.118 nan 4.420 nan 0.000 0.281 523 P C -0.553 176.691 177.300 -0.094 0.000 1.252 523 P CA -0.195 62.737 63.100 -0.280 0.000 0.778 523 P CB 1.154 32.386 31.700 -0.780 0.000 0.895 524 V N 3.808 123.676 119.914 -0.077 0.000 2.925 524 V HA 0.506 4.626 4.120 -0.000 0.000 0.311 524 V C -0.893 175.318 176.094 0.195 0.000 1.104 524 V CA -0.596 61.762 62.300 0.097 0.000 0.954 524 V CB 3.105 34.962 31.823 0.057 0.000 1.022 524 V HN 0.663 nan 8.190 nan 0.000 0.427 525 W N 3.153 124.492 121.300 0.066 0.000 2.883 525 W HA 0.415 5.075 4.660 0.000 0.000 0.335 525 W C -1.490 175.075 176.519 0.076 0.000 1.083 525 W CA -0.876 56.539 57.345 0.116 0.000 1.233 525 W CB 2.040 31.630 29.460 0.218 0.000 1.412 525 W HN 0.761 nan 8.180 nan 0.000 0.490 526 W N 7.524 128.573 121.300 -0.418 0.000 2.303 526 W HA 0.422 5.082 4.660 -0.000 0.000 0.318 526 W C -1.260 175.113 176.519 -0.243 0.000 1.362 526 W CA -0.395 56.740 57.345 -0.351 0.000 1.234 526 W CB 0.042 29.271 29.460 -0.385 0.000 1.248 526 W HN 0.189 nan 8.180 nan 0.000 0.546 527 L N 9.360 130.466 121.223 -0.195 0.000 2.354 527 L HA 0.511 4.851 4.340 -0.000 0.000 0.269 527 L C -1.775 174.886 176.870 -0.349 0.000 1.005 527 L CA -2.290 52.298 54.840 -0.419 0.000 0.819 527 L CB 2.353 44.011 42.059 -0.668 0.000 1.311 527 L HN 0.271 nan 8.230 nan 0.000 0.423 528 P HA 0.258 nan 4.420 nan 0.000 0.282 528 P C -0.835 176.622 177.300 0.261 0.000 1.249 528 P CA -0.259 62.808 63.100 -0.055 0.000 0.806 528 P CB 1.209 32.830 31.700 -0.132 0.000 0.984 529 I N 3.816 124.553 120.570 0.278 0.000 2.291 529 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 529 I C 0.647 176.827 176.117 0.105 0.000 1.064 529 I CA -0.507 60.957 61.300 0.273 0.000 1.269 529 I CB 0.151 38.342 38.000 0.318 0.000 1.418 529 I HN 0.121 nan 8.210 nan 0.000 0.485 530 I N 6.695 127.268 120.570 0.006 0.000 2.291 530 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 530 I C 1.048 177.026 176.117 -0.232 0.000 1.064 530 I CA -0.152 61.008 61.300 -0.234 0.000 1.269 530 I CB 0.544 38.186 38.000 -0.597 0.000 1.418 530 I HN 0.531 nan 8.210 nan 0.000 0.485 531 N N 3.791 122.423 118.700 -0.113 0.000 2.309 531 N HA -0.182 4.558 4.740 -0.000 0.000 0.182 531 N C 1.661 177.146 175.510 -0.042 0.000 1.018 531 N CA 0.783 53.812 53.050 -0.036 0.000 0.876 531 N CB 0.011 38.496 38.487 -0.003 0.000 0.972 531 N HN 0.586 nan 8.380 nan 0.000 0.434 532 E N -0.564 119.561 120.200 -0.125 0.000 2.209 532 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 532 E C 0.677 177.344 176.600 0.113 0.000 0.993 532 E CA 1.021 57.390 56.400 -0.052 0.000 0.819 532 E CB -0.034 29.608 29.700 -0.096 0.000 0.745 532 E HN 0.402 nan 8.360 nan 0.000 0.477 533 Y N -0.204 120.128 120.300 0.054 0.000 2.561 533 Y HA 0.071 4.621 4.550 0.000 0.000 0.291 533 Y C 2.096 178.030 175.900 0.056 0.000 1.141 533 Y CA 0.557 58.690 58.100 0.055 0.000 1.303 533 Y CB -0.478 38.021 38.460 0.065 0.000 1.015 533 Y HN 0.022 nan 8.280 nan 0.000 0.547 534 R N 1.596 122.209 120.500 0.190 0.000 2.105 534 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 534 R C 2.185 178.548 176.300 0.105 0.000 1.135 534 R CA 1.493 57.671 56.100 0.131 0.000 0.967 534 R CB -0.858 29.492 30.300 0.083 0.000 0.861 534 R HN 0.194 nan 8.270 nan 0.000 0.442 535 A N -0.494 122.384 122.820 0.095 0.000 2.024 535 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 535 A C 2.067 179.693 177.584 0.071 0.000 1.164 535 A CA 1.996 54.075 52.037 0.070 0.000 0.643 535 A CB -1.127 17.910 19.000 0.061 0.000 0.806 535 A HN 0.640 nan 8.150 nan 0.000 0.451 536 T N -2.412 112.196 114.554 0.090 0.000 3.118 536 T HA 0.139 4.489 4.350 -0.000 0.000 0.260 536 T C 1.254 175.998 174.700 0.073 0.000 1.139 536 T CA 0.855 62.995 62.100 0.067 0.000 1.085 536 T CB -0.396 68.501 68.868 0.049 0.000 0.934 536 T HN 0.331 nan 8.240 nan 0.000 0.518 537 L N 0.823 122.104 121.223 0.097 0.000 2.611 537 L HA 0.292 4.632 4.340 -0.000 0.000 0.229 537 L C 0.181 177.109 176.870 0.096 0.000 1.137 537 L CA -0.425 54.486 54.840 0.117 0.000 0.901 537 L CB -0.431 41.730 42.059 0.169 0.000 1.098 537 L HN 0.131 nan 8.230 nan 0.000 0.456 538 N N 1.112 119.851 118.700 0.065 0.000 2.416 538 N HA 0.005 4.745 4.740 -0.000 0.000 0.265 538 N C 0.015 175.550 175.510 0.042 0.000 1.195 538 N CA 0.276 53.352 53.050 0.044 0.000 0.943 538 N CB 1.148 39.650 38.487 0.025 0.000 1.115 538 N HN -0.050 nan 8.380 nan 0.000 0.481 539 S N 1.495 117.225 115.700 0.050 0.000 2.537 539 S HA 0.119 4.590 4.470 -0.000 0.000 0.275 539 S C 1.347 175.948 174.600 0.002 0.000 1.272 539 S CA -0.581 57.654 58.200 0.058 0.000 1.050 539 S CB 0.954 64.214 63.200 0.100 0.000 0.961 539 S HN 0.523 nan 8.310 nan 0.000 0.496 540 K N 3.692 124.072 120.400 -0.032 0.000 2.147 540 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 540 K C 0.646 177.005 176.600 -0.403 0.000 1.049 540 K CA 1.971 58.120 56.287 -0.230 0.000 0.936 540 K CB -0.273 32.056 32.500 -0.285 0.000 0.722 540 K HN 0.799 nan 8.250 nan 0.000 0.446 541 Y N -1.268 119.046 120.300 0.022 0.000 2.607 541 Y HA 0.455 5.005 4.550 -0.000 0.000 0.276 541 Y C 0.869 176.786 175.900 0.028 0.000 1.117 541 Y CA 0.057 58.170 58.100 0.022 0.000 1.273 541 Y CB 0.153 38.625 38.460 0.020 0.000 1.282 541 Y HN 0.041 nan 8.280 nan 0.000 0.514 542 A N -0.017 122.912 122.820 0.183 0.000 2.248 542 A HA 0.286 4.606 4.320 -0.000 0.000 0.316 542 A C 0.557 178.194 177.584 0.088 0.000 1.101 542 A CA -0.199 51.918 52.037 0.134 0.000 0.875 542 A CB 0.235 19.321 19.000 0.144 0.000 1.207 542 A HN 0.211 nan 8.150 nan 0.000 0.504 543 D N -0.684 119.760 120.400 0.074 0.000 2.178 543 D HA -0.004 4.636 4.640 -0.000 0.000 0.201 543 D C 0.308 176.635 176.300 0.046 0.000 0.980 543 D CA 1.801 55.824 54.000 0.038 0.000 0.842 543 D CB 0.076 40.882 40.800 0.010 0.000 0.948 543 D HN 0.427 nan 8.370 nan 0.000 0.472 544 I N -0.299 120.331 120.570 0.100 0.000 2.842 544 I HA 0.128 4.298 4.170 -0.000 0.000 0.297 544 I C -1.497 174.747 176.117 0.212 0.000 1.380 544 I CA -0.767 60.618 61.300 0.142 0.000 1.018 544 I CB 1.970 40.045 38.000 0.125 0.000 1.311 544 I HN -0.343 nan 8.210 nan 0.000 0.439 545 N N 5.189 124.009 118.700 0.199 0.000 2.529 545 N HA 0.137 4.877 4.740 -0.000 0.000 0.278 545 N C 0.372 176.014 175.510 0.221 0.000 1.146 545 N CA -0.170 52.986 53.050 0.177 0.000 0.980 545 N CB 1.621 40.177 38.487 0.114 0.000 1.124 545 N HN 0.670 nan 8.380 nan 0.000 0.458 546 Q N 1.904 121.746 119.800 0.071 0.000 2.084 546 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 546 Q C 0.257 176.104 176.000 -0.255 0.000 0.978 546 Q CA 1.201 56.852 55.803 -0.254 0.000 0.844 546 Q CB 0.156 28.769 28.738 -0.209 0.000 0.898 546 Q HN 0.756 nan 8.270 nan 0.000 0.426 547 I N -3.178 117.340 120.570 -0.086 0.000 3.002 547 I HA 0.476 4.646 4.170 -0.000 0.000 0.310 547 I C -0.494 175.621 176.117 -0.003 0.000 1.087 547 I CA -1.210 60.054 61.300 -0.060 0.000 1.017 547 I CB 2.079 40.041 38.000 -0.064 0.000 1.226 547 I HN -0.231 nan 8.210 nan 0.000 0.443 548 S N 1.248 116.946 115.700 -0.003 0.000 2.545 548 S HA 0.236 4.706 4.470 -0.000 0.000 0.275 548 S C 1.025 175.615 174.600 -0.017 0.000 1.299 548 S CA 0.027 58.227 58.200 -0.001 0.000 1.048 548 S CB 0.828 64.015 63.200 -0.021 0.000 0.938 548 S HN 0.833 nan 8.310 nan 0.000 0.496 549 S N 2.845 118.538 115.700 -0.011 0.000 2.524 549 S HA 0.009 4.479 4.470 -0.000 0.000 0.216 549 S C 1.496 176.078 174.600 -0.030 0.000 0.987 549 S CA 0.559 58.748 58.200 -0.018 0.000 0.909 549 S CB -0.164 63.032 63.200 -0.008 0.000 0.781 549 S HN 0.759 nan 8.310 nan 0.000 0.521 550 S N 0.442 116.119 115.700 -0.038 0.000 2.545 550 S HA 0.312 4.782 4.470 -0.000 0.000 0.232 550 S C 0.418 174.961 174.600 -0.095 0.000 1.070 550 S CA -0.168 58.000 58.200 -0.054 0.000 0.923 550 S CB -0.422 62.754 63.200 -0.040 0.000 0.806 550 S HN 0.242 nan 8.310 nan 0.000 0.506 551 V N 3.099 122.932 119.914 -0.134 0.000 2.432 551 V HA 0.341 4.461 4.120 -0.000 0.000 0.275 551 V C 0.700 176.690 176.094 -0.173 0.000 1.043 551 V CA -0.381 61.776 62.300 -0.239 0.000 0.925 551 V CB 1.425 32.988 31.823 -0.433 0.000 0.985 551 V HN 0.369 nan 8.190 nan 0.000 0.466 552 K N 3.129 123.434 120.400 -0.158 0.000 2.400 552 K HA 0.231 4.551 4.320 -0.000 0.000 0.194 552 K C 1.094 177.650 176.600 -0.073 0.000 1.033 552 K CA 0.503 56.729 56.287 -0.102 0.000 1.021 552 K CB 0.338 32.783 32.500 -0.092 0.000 0.808 552 K HN 0.740 nan 8.250 nan 0.000 0.505 553 A N 1.530 124.296 122.820 -0.090 0.000 3.030 553 A HA 0.077 4.397 4.320 -0.000 0.000 0.273 553 A C 0.950 178.564 177.584 0.051 0.000 1.841 553 A CA 0.003 52.048 52.037 0.014 0.000 1.479 553 A CB -0.393 18.651 19.000 0.074 0.000 1.048 553 A HN 0.092 nan 8.150 nan 0.000 0.612 554 S N 0.514 116.239 115.700 0.042 0.000 2.382 554 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 554 S C 2.263 176.902 174.600 0.066 0.000 1.027 554 S CA 1.853 60.077 58.200 0.040 0.000 0.991 554 S CB -0.036 63.185 63.200 0.035 0.000 0.823 554 S HN 0.804 nan 8.310 nan 0.000 0.469 555 S N 1.630 117.400 115.700 0.116 0.000 2.383 555 S HA 0.064 4.534 4.470 -0.000 0.000 0.227 555 S C 1.766 176.337 174.600 -0.049 0.000 1.026 555 S CA 0.816 59.077 58.200 0.103 0.000 0.981 555 S CB -0.357 63.024 63.200 0.301 0.000 0.818 555 S HN 0.428 nan 8.310 nan 0.000 0.472 556 I N 1.277 121.929 120.570 0.137 0.000 2.202 556 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 556 I C 2.204 178.402 176.117 0.135 0.000 1.091 556 I CA 0.822 62.225 61.300 0.173 0.000 1.368 556 I CB -0.557 37.681 38.000 0.397 0.000 1.058 556 I HN 0.133 nan 8.210 nan 0.000 0.410 557 V N 1.296 121.298 119.914 0.148 0.000 2.287 557 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 557 V C 2.746 178.908 176.094 0.113 0.000 1.053 557 V CA 2.159 64.541 62.300 0.137 0.000 1.027 557 V CB -1.152 30.718 31.823 0.078 0.000 0.646 557 V HN 0.520 nan 8.190 nan 0.000 0.447 558 A N -0.381 122.465 122.820 0.044 0.000 1.933 558 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 558 A C 2.459 180.065 177.584 0.036 0.000 1.175 558 A CA 2.161 54.218 52.037 0.033 0.000 0.628 558 A CB -0.608 18.381 19.000 -0.018 0.000 0.814 558 A HN 0.535 nan 8.150 nan 0.000 0.444 559 S N -0.107 115.550 115.700 -0.071 0.000 2.368 559 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 559 S C 1.799 176.520 174.600 0.202 0.000 1.029 559 S CA 1.320 59.516 58.200 -0.005 0.000 0.988 559 S CB -0.444 62.614 63.200 -0.237 0.000 0.838 559 S HN 0.495 nan 8.310 nan 0.000 0.462 560 L N 0.180 121.511 121.223 0.180 0.000 2.042 560 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 560 L C 2.213 179.188 176.870 0.176 0.000 1.076 560 L CA 1.501 56.454 54.840 0.188 0.000 0.749 560 L CB -0.469 41.704 42.059 0.190 0.000 0.893 560 L HN 0.279 nan 8.230 nan 0.000 0.432 561 F N 0.255 120.252 119.950 0.077 0.000 2.075 561 F HA -0.248 4.280 4.527 0.000 0.000 0.297 561 F C 2.208 178.114 175.800 0.177 0.000 1.113 561 F CA 1.600 59.672 58.000 0.121 0.000 1.218 561 F CB -0.139 38.922 39.000 0.102 0.000 0.984 561 F HN -0.132 nan 8.300 nan 0.000 0.472 562 L N 0.372 121.711 121.223 0.194 0.000 2.083 562 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 562 L C 2.478 179.149 176.870 -0.331 0.000 1.083 562 L CA 1.766 56.596 54.840 -0.016 0.000 0.752 562 L CB -0.773 41.271 42.059 -0.025 0.000 0.899 562 L HN 0.146 nan 8.230 nan 0.000 0.433 563 K N 0.191 120.385 120.400 -0.343 0.000 2.218 563 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 563 K C 1.806 178.199 176.600 -0.346 0.000 1.046 563 K CA 1.163 57.183 56.287 -0.444 0.000 0.933 563 K CB 0.105 32.608 32.500 0.005 0.000 0.728 563 K HN 0.244 nan 8.250 nan 0.000 0.454 564 E N -0.446 119.549 120.200 -0.342 0.000 2.478 564 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 564 E C 0.557 176.665 176.600 -0.820 0.000 1.046 564 E CA 0.763 56.823 56.400 -0.567 0.000 0.870 564 E CB 0.082 29.331 29.700 -0.752 0.000 0.818 564 E HN 0.391 nan 8.360 nan 0.000 0.527 565 F N -0.155 119.549 119.950 -0.410 0.000 2.639 565 F HA 0.133 4.660 4.527 0.000 0.000 0.302 565 F C 0.330 175.941 175.800 -0.315 0.000 1.097 565 F CA -0.151 57.650 58.000 -0.332 0.000 1.294 565 F CB 0.892 39.698 39.000 -0.323 0.000 1.027 565 F HN -0.315 nan 8.300 nan 0.000 0.550 566 V N 0.064 119.818 119.914 -0.267 0.000 2.380 566 V HA 0.146 4.266 4.120 -0.000 0.000 0.286 566 V C 0.308 176.315 176.094 -0.145 0.000 1.015 566 V CA -0.381 61.787 62.300 -0.221 0.000 0.834 566 V CB 1.203 32.821 31.823 -0.342 0.000 1.009 566 V HN 0.069 nan 8.190 nan 0.000 0.428 567 Q N 1.898 121.641 119.800 -0.096 0.000 2.089 567 Q HA 0.115 4.455 4.340 -0.000 0.000 0.195 567 Q C 1.201 177.182 176.000 -0.031 0.000 0.963 567 Q CA 1.052 56.810 55.803 -0.074 0.000 0.834 567 Q CB 0.139 28.835 28.738 -0.071 0.000 0.906 567 Q HN 0.810 nan 8.270 nan 0.000 0.452 568 N N -0.350 118.343 118.700 -0.011 0.000 2.307 568 N HA 0.175 4.915 4.740 -0.000 0.000 0.248 568 N C -1.132 174.398 175.510 0.034 0.000 1.322 568 N CA 0.182 53.237 53.050 0.009 0.000 0.861 568 N CB 1.763 40.246 38.487 -0.006 0.000 1.303 568 N HN 0.239 nan 8.380 nan 0.000 0.498 569 T N 0.081 114.674 114.554 0.066 0.000 2.893 569 T HA 0.516 4.866 4.350 -0.000 0.000 0.293 569 T C -0.152 174.660 174.700 0.188 0.000 1.027 569 T CA -0.524 61.635 62.100 0.100 0.000 0.988 569 T CB 2.435 71.357 68.868 0.090 0.000 1.043 569 T HN 0.137 nan 8.240 nan 0.000 0.461 570 A N 2.372 125.314 122.820 0.203 0.000 2.524 570 A HA 0.452 4.772 4.320 -0.000 0.000 0.250 570 A C -0.748 177.057 177.584 0.368 0.000 1.078 570 A CA -0.086 52.120 52.037 0.283 0.000 0.761 570 A CB -0.329 18.879 19.000 0.348 0.000 1.012 570 A HN 0.863 nan 8.150 nan 0.000 0.500 571 W N 2.416 123.786 121.300 0.117 0.000 3.129 571 W HA 0.613 5.273 4.660 -0.000 0.000 0.333 571 W C -0.665 175.901 176.519 0.077 0.000 1.141 571 W CA 0.018 57.423 57.345 0.099 0.000 1.224 571 W CB 1.300 30.818 29.460 0.096 0.000 1.393 571 W HN 0.950 nan 8.180 nan 0.000 0.499 572 A N 3.667 125.981 122.820 -0.842 0.000 2.515 572 A HA 0.692 5.012 4.320 -0.000 0.000 0.296 572 A C -2.213 174.895 177.584 -0.794 0.000 1.094 572 A CA -0.678 50.811 52.037 -0.913 0.000 0.718 572 A CB 1.671 20.367 19.000 -0.506 0.000 1.307 572 A HN 0.927 nan 8.150 nan 0.000 0.408 573 H N 0.542 119.249 119.070 -0.604 0.000 2.744 573 H HA 0.661 5.217 4.556 0.000 0.000 0.339 573 H C -1.742 173.600 175.328 0.024 0.000 1.004 573 H CA -0.654 55.288 56.048 -0.176 0.000 1.257 573 H CB 0.693 30.430 29.762 -0.041 0.000 1.552 573 H HN 0.469 nan 8.280 nan 0.000 0.522 574 I N 4.570 124.963 120.570 -0.295 0.000 2.328 574 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 574 I C -0.296 175.656 176.117 -0.276 0.000 1.012 574 I CA -0.589 60.578 61.300 -0.222 0.000 1.195 574 I CB 1.142 39.099 38.000 -0.073 0.000 1.350 574 I HN 0.574 nan 8.210 nan 0.000 0.464 575 D N 7.606 127.880 120.400 -0.210 0.000 2.359 575 D HA 0.262 4.902 4.640 -0.000 0.000 0.230 575 D C 0.556 176.847 176.300 -0.015 0.000 1.118 575 D CA -0.287 53.671 54.000 -0.069 0.000 0.844 575 D CB 1.172 42.042 40.800 0.117 0.000 1.059 575 D HN 0.569 nan 8.370 nan 0.000 0.493 576 I N 0.870 121.417 120.570 -0.038 0.000 3.914 576 I HA 0.348 4.518 4.170 -0.000 0.000 0.333 576 I C 1.562 177.652 176.117 -0.045 0.000 1.449 576 I CA -0.527 60.706 61.300 -0.111 0.000 1.135 576 I CB 0.611 38.551 38.000 -0.100 0.000 1.073 576 I HN 0.194 nan 8.210 nan 0.000 0.401 577 A N 1.903 124.741 122.820 0.029 0.000 1.940 577 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 577 A C 2.281 180.011 177.584 0.243 0.000 1.176 577 A CA 2.024 54.142 52.037 0.136 0.000 0.631 577 A CB -1.187 17.907 19.000 0.156 0.000 0.814 577 A HN 0.571 nan 8.150 nan 0.000 0.446 578 G N -0.937 107.947 108.800 0.141 0.000 2.494 578 G HA2 0.092 4.052 3.960 -0.000 0.000 0.216 578 G HA3 0.092 4.052 3.960 -0.000 0.000 0.216 578 G C 1.343 176.329 174.900 0.144 0.000 1.140 578 G CA 1.291 46.482 45.100 0.152 0.000 0.801 578 G HN 1.005 nan 8.290 nan 0.000 0.536 579 V N -2.149 117.755 119.914 -0.016 0.000 3.660 579 V HA 0.236 4.356 4.120 -0.000 0.000 0.276 579 V C 2.328 178.392 176.094 -0.050 0.000 1.317 579 V CA 1.345 63.563 62.300 -0.137 0.000 1.097 579 V CB 0.356 31.789 31.823 -0.651 0.000 0.863 579 V HN 0.235 nan 8.190 nan 0.000 0.438 580 S N -0.302 115.454 115.700 0.093 0.000 2.368 580 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 580 S C 0.651 175.411 174.600 0.267 0.000 1.029 580 S CA 0.494 58.809 58.200 0.193 0.000 0.988 580 S CB -0.198 63.126 63.200 0.207 0.000 0.838 580 S HN 0.817 nan 8.310 nan 0.000 0.462 581 W N 3.032 124.350 121.300 0.031 0.000 2.391 581 W HA 0.416 5.076 4.660 -0.000 0.000 0.311 581 W C -0.602 175.680 176.519 -0.396 0.000 1.087 581 W CA -0.949 56.241 57.345 -0.258 0.000 1.209 581 W CB 0.714 29.761 29.460 -0.687 0.000 1.273 581 W HN 0.144 nan 8.180 nan 0.000 0.482 582 N N 5.564 123.846 118.700 -0.697 0.000 2.448 582 N HA 0.017 4.757 4.740 -0.000 0.000 0.250 582 N C 0.632 175.881 175.510 -0.434 0.000 1.136 582 N CA 0.056 52.860 53.050 -0.410 0.000 0.953 582 N CB -0.163 38.159 38.487 -0.275 0.000 1.251 582 N HN 0.315 nan 8.380 nan 0.000 0.502 583 F N 2.300 122.284 119.950 0.056 0.000 2.171 583 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 583 F C 2.138 177.988 175.800 0.084 0.000 1.090 583 F CA 1.140 59.240 58.000 0.167 0.000 1.293 583 F CB 0.143 39.233 39.000 0.150 0.000 1.013 583 F HN 0.416 nan 8.300 nan 0.000 0.486 584 K N -0.192 120.323 120.400 0.191 0.000 2.062 584 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 584 K C 2.059 178.694 176.600 0.058 0.000 1.051 584 K CA 1.151 57.508 56.287 0.117 0.000 0.941 584 K CB -0.299 32.254 32.500 0.088 0.000 0.719 584 K HN 0.211 nan 8.250 nan 0.000 0.440 585 A N 0.578 123.395 122.820 -0.005 0.000 2.275 585 A HA 0.067 4.387 4.320 -0.000 0.000 0.212 585 A C 0.055 177.587 177.584 -0.087 0.000 1.201 585 A CA -0.027 51.987 52.037 -0.039 0.000 0.843 585 A CB -0.093 18.878 19.000 -0.049 0.000 0.873 585 A HN 0.314 nan 8.150 nan 0.000 0.492 586 R N -0.958 119.481 120.500 -0.102 0.000 3.423 586 R HA -0.179 4.161 4.340 -0.000 0.000 0.271 586 R C -0.507 175.629 176.300 -0.273 0.000 1.093 586 R CA 1.377 57.480 56.100 0.005 0.000 0.730 586 R CB -2.319 28.056 30.300 0.125 0.000 1.190 586 R HN 0.847 nan 8.270 nan 0.000 0.437 587 K N -2.146 117.703 120.400 -0.918 0.000 2.548 587 K HA 0.630 4.950 4.320 -0.000 0.000 0.282 587 K C -3.282 172.439 176.600 -1.465 0.000 1.006 587 K CA -2.289 53.357 56.287 -1.069 0.000 0.892 587 K CB 2.419 34.676 32.500 -0.405 0.000 1.499 587 K HN -0.297 nan 8.250 nan 0.000 0.433 588 P HA 0.181 nan 4.420 nan 0.000 0.274 588 P C -0.477 176.754 177.300 -0.114 0.000 1.237 588 P CA -0.553 62.330 63.100 -0.361 0.000 0.793 588 P CB 0.670 32.346 31.700 -0.041 0.000 0.977 589 K N 0.966 121.354 120.400 -0.020 0.000 2.400 589 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 589 K C 1.095 177.642 176.600 -0.087 0.000 1.033 589 K CA 0.569 56.862 56.287 0.009 0.000 1.021 589 K CB -0.388 32.165 32.500 0.088 0.000 0.808 589 K HN 0.825 nan 8.250 nan 0.000 0.505 590 G N 2.532 111.330 108.800 -0.003 0.000 2.305 590 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.287 590 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.287 590 G C -0.088 174.795 174.900 -0.028 0.000 1.036 590 G CA 0.018 45.088 45.100 -0.050 0.000 0.887 590 G HN 0.377 nan 8.290 nan 0.000 0.505 591 F N 0.320 120.222 119.950 -0.079 0.000 2.518 591 F HA 0.423 4.950 4.527 -0.000 0.000 0.359 591 F C 1.537 177.306 175.800 -0.052 0.000 1.118 591 F CA 1.549 59.514 58.000 -0.059 0.000 1.287 591 F CB 0.790 39.781 39.000 -0.014 0.000 1.132 591 F HN 0.861 nan 8.300 nan 0.000 0.587 592 G N 3.179 111.700 108.800 -0.465 0.000 2.254 592 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.225 592 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.225 592 G C 0.764 175.552 174.900 -0.188 0.000 1.003 592 G CA 0.089 45.047 45.100 -0.236 0.000 0.622 592 G HN 0.679 nan 8.290 nan 0.000 0.507 593 V N 1.268 121.075 119.914 -0.177 0.000 2.295 593 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 593 V C 2.883 178.821 176.094 -0.259 0.000 1.049 593 V CA 2.905 65.115 62.300 -0.150 0.000 1.024 593 V CB -0.532 31.209 31.823 -0.138 0.000 0.648 593 V HN 0.509 nan 8.190 nan 0.000 0.447 594 R N -0.681 119.609 120.500 -0.350 0.000 2.090 594 R HA -0.089 4.251 4.340 -0.000 0.000 0.228 594 R C 2.226 178.350 176.300 -0.293 0.000 1.110 594 R CA 1.288 57.096 56.100 -0.487 0.000 0.973 594 R CB -0.543 29.559 30.300 -0.331 0.000 0.869 594 R HN 0.395 nan 8.270 nan 0.000 0.440 595 L N 1.293 122.365 121.223 -0.252 0.000 1.989 595 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 595 L C 1.942 178.773 176.870 -0.065 0.000 1.071 595 L CA 1.785 56.524 54.840 -0.169 0.000 0.749 595 L CB -0.437 41.483 42.059 -0.232 0.000 0.890 595 L HN 0.127 nan 8.230 nan 0.000 0.431 596 L N -1.249 119.940 121.223 -0.057 0.000 2.046 596 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 596 L C 2.359 179.299 176.870 0.117 0.000 1.077 596 L CA 1.752 56.631 54.840 0.065 0.000 0.747 596 L CB -1.096 41.007 42.059 0.072 0.000 0.896 596 L HN 0.313 nan 8.230 nan 0.000 0.432 597 T N -1.117 113.432 114.554 -0.009 0.000 2.777 597 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 597 T C 1.794 176.532 174.700 0.063 0.000 1.040 597 T CA 0.989 63.086 62.100 -0.005 0.000 1.141 597 T CB -0.119 68.651 68.868 -0.163 0.000 0.868 597 T HN 0.271 nan 8.240 nan 0.000 0.444 598 E N 0.704 120.942 120.200 0.064 0.000 2.118 598 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 598 E C 1.871 178.526 176.600 0.093 0.000 0.992 598 E CA 0.781 57.251 56.400 0.115 0.000 0.804 598 E CB -0.457 29.306 29.700 0.105 0.000 0.741 598 E HN 0.522 nan 8.360 nan 0.000 0.458 599 F N 1.696 121.622 119.950 -0.040 0.000 2.065 599 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 599 F C 2.279 178.059 175.800 -0.033 0.000 1.112 599 F CA 1.389 59.353 58.000 -0.060 0.000 1.212 599 F CB -0.556 38.391 39.000 -0.088 0.000 0.975 599 F HN -0.203 nan 8.300 nan 0.000 0.476 600 V N 0.192 119.978 119.914 -0.213 0.000 2.295 600 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 600 V C 2.427 178.408 176.094 -0.189 0.000 1.049 600 V CA 1.752 63.884 62.300 -0.280 0.000 1.024 600 V CB -0.779 31.002 31.823 -0.070 0.000 0.648 600 V HN 0.314 nan 8.190 nan 0.000 0.447 601 L N 0.270 121.445 121.223 -0.079 0.000 2.056 601 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 601 L C 2.216 179.053 176.870 -0.056 0.000 1.078 601 L CA 1.693 56.510 54.840 -0.038 0.000 0.749 601 L CB -1.313 40.765 42.059 0.031 0.000 0.901 601 L HN 0.330 nan 8.230 nan 0.000 0.433 602 N N -0.587 118.072 118.700 -0.069 0.000 2.188 602 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 602 N C 0.814 176.264 175.510 -0.101 0.000 1.018 602 N CA 0.551 53.562 53.050 -0.065 0.000 0.858 602 N CB -0.329 38.131 38.487 -0.044 0.000 0.989 602 N HN 0.307 nan 8.380 nan 0.000 0.426 603 D N 0.000 120.283 120.400 -0.194 0.000 6.856 603 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 603 D CA 0.000 53.889 54.000 -0.185 0.000 0.868 603 D CB 0.000 40.594 40.800 -0.343 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683