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 1ihx_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRTAL EMGXAQVVAV NDPFIALEYM VYMFKYDSTH DATA SEQUENCE GMFKGEVKVE DGALVVDGKK ITVFNEMKPE NIPWSKAGAE YIVESTGVFT DATA SEQUENCE TIEKASAHFK GGAKKVIISA PSADAPMFVC GVNLEKYSKD MKVVSNASCT DATA SEQUENCE TNCLAPVAKV LHENFEIVEG LMTTVHAVTA TQKTVDGPSA KDWRGGRGAA DATA SEQUENCE QNIIPSSTGA AKAVGKVIPE LDGKLTGMAF RVPTPNVSVV DLTVRLGKEC DATA SEQUENCE SYDDIKAAMK TASEGPLQGV LGYTEDDVVS CDFTGDNRSS IFDAKAGIQL DATA SEQUENCE SKTFVKVVSW YDNEFGYSQR VIDLIKHMQK VDSA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.575 174.600 -0.041 0.000 1.055 1 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 1 S CB 0.000 63.136 63.200 -0.106 0.000 0.593 2 K N 1.339 121.742 120.400 0.005 0.000 3.451 2 K HA -0.165 4.153 4.320 -0.003 0.000 0.273 2 K C -0.932 175.698 176.600 0.049 0.000 0.944 2 K CA 0.549 56.865 56.287 0.047 0.000 0.734 2 K CB -1.618 30.933 32.500 0.086 0.000 1.437 2 K HN 0.485 nan 8.250 nan 0.000 0.454 3 I N 0.290 120.865 120.570 0.008 0.000 2.440 3 I HA 0.318 4.487 4.170 -0.003 0.000 0.294 3 I C 1.132 177.222 176.117 -0.045 0.000 0.995 3 I CA -0.269 61.016 61.300 -0.025 0.000 1.306 3 I CB 1.615 39.589 38.000 -0.043 0.000 1.407 3 I HN 0.268 nan 8.210 nan 0.000 0.501 4 G N 6.101 114.795 108.800 -0.178 0.000 2.524 4 G HA2 0.795 4.753 3.960 -0.003 0.000 0.310 4 G HA3 0.795 4.753 3.960 -0.003 0.000 0.310 4 G C -1.032 173.705 174.900 -0.272 0.000 1.279 4 G CA -0.504 44.447 45.100 -0.248 0.000 0.974 4 G HN 0.467 nan 8.290 nan 0.000 0.484 5 I N 0.904 121.486 120.570 0.021 0.000 2.498 5 I HA 0.309 4.477 4.170 -0.003 0.000 0.290 5 I C -0.907 175.413 176.117 0.339 0.000 1.032 5 I CA -1.010 60.356 61.300 0.109 0.000 1.073 5 I CB 2.572 40.688 38.000 0.192 0.000 1.251 5 I HN 0.396 nan 8.210 nan 0.000 0.426 6 N N 4.258 123.129 118.700 0.286 0.000 2.518 6 N HA 0.629 5.367 4.740 -0.003 0.000 0.254 6 N C -0.434 175.275 175.510 0.333 0.000 0.979 6 N CA -0.075 53.239 53.050 0.440 0.000 0.930 6 N CB 1.340 40.165 38.487 0.564 0.000 1.152 6 N HN 0.912 nan 8.380 nan 0.000 0.505 7 G N 2.915 111.913 108.800 0.330 0.000 2.607 7 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.613 7 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.613 7 G C -0.639 174.446 174.900 0.308 0.000 1.099 7 G CA -0.839 44.423 45.100 0.270 0.000 1.280 7 G HN 0.470 nan 8.290 nan 0.000 0.573 8 F N 3.045 123.067 119.950 0.120 0.000 2.869 8 F HA 0.444 4.968 4.527 -0.004 0.000 0.298 8 F C 1.381 177.224 175.800 0.073 0.000 1.235 8 F CA 0.137 58.195 58.000 0.096 0.000 1.402 8 F CB -0.255 38.798 39.000 0.089 0.000 1.142 8 F HN 0.568 nan 8.300 nan 0.000 0.529 9 G N 0.574 109.411 108.800 0.061 0.000 2.582 9 G HA2 0.088 4.046 3.960 -0.003 0.000 0.232 9 G HA3 0.088 4.046 3.960 -0.003 0.000 0.232 9 G C 1.234 176.089 174.900 -0.075 0.000 1.458 9 G CA -0.350 44.744 45.100 -0.011 0.000 1.062 9 G HN 0.098 nan 8.290 nan 0.000 0.566 10 R N -0.821 119.661 120.500 -0.030 0.000 2.080 10 R HA -0.071 4.267 4.340 -0.003 0.000 0.236 10 R C 2.457 178.753 176.300 -0.007 0.000 1.137 10 R CA 0.925 57.018 56.100 -0.012 0.000 0.943 10 R CB -0.910 29.408 30.300 0.030 0.000 0.846 10 R HN 0.407 nan 8.270 nan 0.000 0.431 11 I N -0.212 120.370 120.570 0.020 0.000 2.193 11 I HA -0.082 4.086 4.170 -0.003 0.000 0.240 11 I C 2.480 178.613 176.117 0.027 0.000 1.084 11 I CA 1.444 62.776 61.300 0.053 0.000 1.365 11 I CB -1.922 36.141 38.000 0.106 0.000 1.064 11 I HN 0.201 nan 8.210 nan 0.000 0.410 12 G N 0.893 109.713 108.800 0.034 0.000 2.529 12 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.219 12 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.219 12 G C 1.964 176.839 174.900 -0.041 0.000 1.177 12 G CA 0.848 45.991 45.100 0.071 0.000 0.773 12 G HN 0.302 nan 8.290 nan 0.000 0.573 13 R N -0.499 119.823 120.500 -0.297 0.000 2.096 13 R HA 0.126 4.464 4.340 -0.003 0.000 0.235 13 R C 2.668 178.907 176.300 -0.102 0.000 1.127 13 R CA 0.856 56.688 56.100 -0.447 0.000 0.968 13 R CB -0.312 29.651 30.300 -0.561 0.000 0.861 13 R HN 0.355 nan 8.270 nan 0.000 0.440 14 L N -0.091 121.082 121.223 -0.083 0.000 2.240 14 L HA -0.088 4.250 4.340 -0.003 0.000 0.211 14 L C 2.143 178.961 176.870 -0.086 0.000 1.106 14 L CA 0.482 55.272 54.840 -0.084 0.000 0.793 14 L CB -0.092 41.901 42.059 -0.110 0.000 0.927 14 L HN 0.049 nan 8.230 nan 0.000 0.446 15 V N 0.083 119.975 119.914 -0.036 0.000 2.427 15 V HA -0.288 3.830 4.120 -0.003 0.000 0.248 15 V C 2.317 178.422 176.094 0.019 0.000 1.051 15 V CA 1.440 63.721 62.300 -0.031 0.000 1.048 15 V CB -0.178 31.646 31.823 0.003 0.000 0.666 15 V HN 0.384 nan 8.190 nan 0.000 0.456 16 L N -0.372 120.910 121.223 0.099 0.000 2.027 16 L HA -0.157 4.181 4.340 -0.003 0.000 0.206 16 L C 2.887 179.887 176.870 0.216 0.000 1.074 16 L CA 1.702 56.641 54.840 0.165 0.000 0.745 16 L CB -0.318 41.895 42.059 0.258 0.000 0.898 16 L HN 0.260 nan 8.230 nan 0.000 0.433 17 R N -0.997 119.667 120.500 0.272 0.000 2.083 17 R HA -0.160 4.179 4.340 -0.003 0.000 0.237 17 R C 2.089 178.472 176.300 0.138 0.000 1.137 17 R CA 2.023 58.296 56.100 0.288 0.000 0.951 17 R CB -0.613 29.783 30.300 0.160 0.000 0.851 17 R HN 0.394 nan 8.270 nan 0.000 0.434 18 T N 0.892 115.431 114.554 -0.025 0.000 2.746 18 T HA -0.127 4.221 4.350 -0.003 0.000 0.267 18 T C 1.908 176.592 174.700 -0.027 0.000 1.039 18 T CA 1.388 63.422 62.100 -0.109 0.000 1.142 18 T CB -0.232 68.490 68.868 -0.243 0.000 0.866 18 T HN 0.385 nan 8.240 nan 0.000 0.444 19 A N 1.340 124.159 122.820 -0.001 0.000 1.908 19 A HA -0.023 4.295 4.320 -0.003 0.000 0.218 19 A C 2.220 179.828 177.584 0.040 0.000 1.181 19 A CA 1.282 53.323 52.037 0.006 0.000 0.627 19 A CB -0.917 18.090 19.000 0.012 0.000 0.818 19 A HN 0.502 nan 8.150 nan 0.000 0.445 20 L N -1.046 120.235 121.223 0.097 0.000 2.353 20 L HA -0.171 4.167 4.340 -0.003 0.000 0.220 20 L C 2.327 179.258 176.870 0.101 0.000 1.133 20 L CA 1.253 56.171 54.840 0.131 0.000 0.798 20 L CB -0.321 41.894 42.059 0.260 0.000 0.922 20 L HN 0.518 nan 8.230 nan 0.000 0.445 21 E N -0.758 119.486 120.200 0.074 0.000 2.175 21 E HA 0.033 4.381 4.350 -0.003 0.000 0.195 21 E C 1.876 178.490 176.600 0.023 0.000 0.934 21 E CA 0.266 56.695 56.400 0.049 0.000 0.870 21 E CB 0.094 29.826 29.700 0.054 0.000 0.838 21 E HN 0.370 nan 8.360 nan 0.000 0.474 22 M N 1.143 120.746 119.600 0.005 0.000 2.691 22 M HA 0.097 4.575 4.480 -0.003 0.000 0.227 22 M C 0.603 176.896 176.300 -0.011 0.000 1.120 22 M CA 0.314 55.608 55.300 -0.010 0.000 1.034 22 M CB -0.238 32.343 32.600 -0.032 0.000 1.675 22 M HN 0.193 nan 8.290 nan 0.000 0.514 26 Q N 1.034 120.818 119.800 -0.027 0.000 2.339 26 Q HA 0.609 4.948 4.340 -0.003 0.000 0.268 26 Q C -1.768 174.228 176.000 -0.008 0.000 1.027 26 Q CA -0.495 55.301 55.803 -0.012 0.000 0.759 26 Q CB 1.600 30.332 28.738 -0.010 0.000 1.244 26 Q HN 0.699 nan 8.270 nan 0.000 0.464 27 V N 4.820 124.734 119.914 0.001 0.000 2.394 27 V HA 0.220 4.339 4.120 -0.003 0.000 0.282 27 V C 0.751 176.853 176.094 0.014 0.000 1.031 27 V CA -0.343 61.962 62.300 0.010 0.000 0.881 27 V CB 1.344 33.176 31.823 0.015 0.000 0.982 27 V HN 0.777 nan 8.190 nan 0.000 0.451 28 V N 1.127 121.067 119.914 0.044 0.000 3.477 28 V HA 0.856 4.974 4.120 -0.003 0.000 0.297 28 V C 0.372 176.521 176.094 0.091 0.000 1.433 28 V CA 0.502 62.834 62.300 0.054 0.000 1.052 28 V CB 0.245 32.111 31.823 0.073 0.000 0.895 28 V HN 1.015 nan 8.190 nan 0.000 0.438 29 A N -0.356 122.554 122.820 0.149 0.000 2.577 29 A HA 0.810 5.128 4.320 -0.003 0.000 0.297 29 A C -1.256 176.510 177.584 0.304 0.000 1.060 29 A CA -0.303 51.879 52.037 0.241 0.000 0.697 29 A CB 1.922 21.265 19.000 0.572 0.000 1.281 29 A HN 0.520 nan 8.150 nan 0.000 0.402 30 V N 0.918 120.927 119.914 0.158 0.000 3.040 30 V HA 0.756 4.874 4.120 -0.003 0.000 0.312 30 V C -0.447 175.751 176.094 0.173 0.000 1.115 30 V CA -0.725 61.655 62.300 0.134 0.000 0.998 30 V CB 2.437 34.114 31.823 -0.242 0.000 1.042 30 V HN 1.026 nan 8.190 nan 0.000 0.433 31 N N 1.147 119.991 118.700 0.240 0.000 2.519 31 N HA 0.498 5.236 4.740 -0.003 0.000 0.291 31 N C -2.227 173.418 175.510 0.225 0.000 1.107 31 N CA -0.298 52.882 53.050 0.217 0.000 0.904 31 N CB 1.462 40.076 38.487 0.211 0.000 1.500 31 N HN 0.728 nan 8.380 nan 0.000 0.510 32 D N 3.856 124.363 120.400 0.178 0.000 2.764 32 D HA 0.265 4.903 4.640 -0.003 0.000 0.227 32 D C -2.213 174.228 176.300 0.235 0.000 1.347 32 D CA -1.502 52.645 54.000 0.246 0.000 0.953 32 D CB 2.705 43.663 40.800 0.264 0.000 1.476 32 D HN 0.308 nan 8.370 nan 0.000 0.585 33 P HA -0.005 nan 4.420 nan 0.000 0.220 33 P C 1.235 178.597 177.300 0.105 0.000 1.152 33 P CA 0.417 63.613 63.100 0.159 0.000 0.812 33 P CB 0.176 31.941 31.700 0.109 0.000 0.792 34 F N 0.137 120.165 119.950 0.129 0.000 2.804 34 F HA 0.221 4.749 4.527 0.000 0.000 0.303 34 F C 1.284 177.203 175.800 0.199 0.000 1.154 34 F CA 0.375 58.461 58.000 0.144 0.000 1.401 34 F CB -0.524 38.559 39.000 0.138 0.000 1.106 34 F HN -0.183 nan 8.300 nan 0.000 0.568 35 I N -0.071 120.702 120.570 0.339 0.000 2.500 35 I HA 0.437 4.605 4.170 -0.003 0.000 0.286 35 I C 0.016 176.281 176.117 0.247 0.000 1.063 35 I CA -1.025 60.479 61.300 0.340 0.000 1.062 35 I CB 1.277 39.435 38.000 0.264 0.000 1.223 35 I HN -0.126 nan 8.210 nan 0.000 0.435 36 A N 4.483 127.472 122.820 0.282 0.000 2.346 36 A HA 0.271 4.589 4.320 -0.003 0.000 0.252 36 A C 0.969 178.646 177.584 0.155 0.000 1.089 36 A CA -0.226 51.913 52.037 0.170 0.000 0.797 36 A CB 0.444 19.526 19.000 0.136 0.000 1.047 36 A HN 0.802 nan 8.150 nan 0.000 0.494 37 L N 0.371 121.638 121.223 0.074 0.000 2.012 37 L HA -0.163 4.176 4.340 -0.003 0.000 0.210 37 L C 2.527 179.448 176.870 0.084 0.000 1.073 37 L CA 2.817 57.677 54.840 0.034 0.000 0.748 37 L CB -0.647 41.406 42.059 -0.010 0.000 0.891 37 L HN 0.891 nan 8.230 nan 0.000 0.431 38 E N -1.720 118.548 120.200 0.113 0.000 2.274 38 E HA -0.280 4.068 4.350 -0.003 0.000 0.194 38 E C 2.017 178.777 176.600 0.267 0.000 0.996 38 E CA 1.076 57.563 56.400 0.145 0.000 0.840 38 E CB -0.994 28.768 29.700 0.103 0.000 0.772 38 E HN 0.614 nan 8.360 nan 0.000 0.491 39 Y N 1.358 121.732 120.300 0.123 0.000 2.395 39 Y HA 0.144 4.693 4.550 -0.001 0.000 0.293 39 Y C 2.237 178.309 175.900 0.287 0.000 1.123 39 Y CA 0.822 59.035 58.100 0.189 0.000 1.227 39 Y CB -0.183 38.366 38.460 0.148 0.000 1.012 39 Y HN -0.081 nan 8.280 nan 0.000 0.552 40 M N -1.587 118.160 119.600 0.245 0.000 2.175 40 M HA -0.186 4.292 4.480 -0.003 0.000 0.264 40 M C 1.999 178.476 176.300 0.295 0.000 1.063 40 M CA 1.306 56.751 55.300 0.241 0.000 1.119 40 M CB -0.524 32.107 32.600 0.051 0.000 1.377 40 M HN 0.013 nan 8.290 nan 0.000 0.415 41 V N -0.333 119.719 119.914 0.231 0.000 2.332 41 V HA -0.306 3.812 4.120 -0.003 0.000 0.248 41 V C 2.148 178.418 176.094 0.292 0.000 1.055 41 V CA 2.093 64.525 62.300 0.219 0.000 1.038 41 V CB -0.979 30.950 31.823 0.178 0.000 0.651 41 V HN 0.439 nan 8.190 nan 0.000 0.450 42 Y N 0.155 120.594 120.300 0.231 0.000 2.163 42 Y HA -0.206 4.343 4.550 -0.002 0.000 0.288 42 Y C 2.513 178.553 175.900 0.233 0.000 1.136 42 Y CA 1.883 60.156 58.100 0.288 0.000 1.147 42 Y CB -0.161 38.519 38.460 0.365 0.000 0.987 42 Y HN 0.120 nan 8.280 nan 0.000 0.509 43 M N -1.182 118.494 119.600 0.127 0.000 2.374 43 M HA -0.140 4.338 4.480 -0.003 0.000 0.264 43 M C 1.768 178.029 176.300 -0.064 0.000 1.067 43 M CA 1.496 56.760 55.300 -0.060 0.000 1.103 43 M CB -0.366 32.176 32.600 -0.096 0.000 1.402 43 M HN 0.442 nan 8.290 nan 0.000 0.444 44 F N 0.878 120.780 119.950 -0.080 0.000 2.317 44 F HA -0.001 4.524 4.527 -0.004 0.000 0.293 44 F C 2.317 178.014 175.800 -0.171 0.000 1.085 44 F CA 1.207 59.124 58.000 -0.137 0.000 1.390 44 F CB -0.060 38.921 39.000 -0.033 0.000 1.077 44 F HN -0.115 nan 8.300 nan 0.000 0.517 45 K N -0.409 119.889 120.400 -0.170 0.000 2.001 45 K HA -0.142 4.177 4.320 -0.003 0.000 0.208 45 K C -0.234 176.095 176.600 -0.451 0.000 1.048 45 K CA 1.123 57.219 56.287 -0.320 0.000 0.932 45 K CB -0.360 31.932 32.500 -0.347 0.000 0.715 45 K HN 0.225 nan 8.250 nan 0.000 0.437 46 Y N 0.696 120.851 120.300 -0.243 0.000 2.323 46 Y HA 0.228 4.776 4.550 -0.003 0.000 0.331 46 Y C -0.352 175.406 175.900 -0.236 0.000 1.092 46 Y CA -0.706 57.246 58.100 -0.247 0.000 1.150 46 Y CB 1.358 39.596 38.460 -0.370 0.000 1.200 46 Y HN 0.042 nan 8.280 nan 0.000 0.472 47 D N 0.973 121.378 120.400 0.009 0.000 2.890 47 D HA 0.160 4.798 4.640 -0.003 0.000 0.233 47 D C -0.110 176.188 176.300 -0.003 0.000 1.306 47 D CA -0.125 53.866 54.000 -0.015 0.000 0.929 47 D CB 2.016 42.813 40.800 -0.004 0.000 1.512 47 D HN 0.566 nan 8.370 nan 0.000 0.568 48 S N 1.560 117.249 115.700 -0.018 0.000 2.370 48 S HA -0.118 4.350 4.470 -0.003 0.000 0.226 48 S C 1.733 176.284 174.600 -0.083 0.000 1.033 48 S CA 1.415 59.595 58.200 -0.033 0.000 1.011 48 S CB 0.162 63.346 63.200 -0.027 0.000 0.852 48 S HN 0.583 nan 8.310 nan 0.000 0.457 49 T N 0.613 115.079 114.554 -0.146 0.000 2.852 49 T HA 0.026 4.374 4.350 -0.003 0.000 0.256 49 T C 1.142 175.588 174.700 -0.423 0.000 1.038 49 T CA 0.764 62.669 62.100 -0.325 0.000 1.141 49 T CB -0.198 68.373 68.868 -0.495 0.000 0.869 49 T HN 0.452 nan 8.240 nan 0.000 0.439 50 H N 0.662 119.706 119.070 -0.042 0.000 2.517 50 H HA 0.457 5.011 4.556 -0.003 0.000 0.282 50 H C 1.339 176.625 175.328 -0.069 0.000 1.023 50 H CA 0.414 56.420 56.048 -0.070 0.000 1.169 50 H CB -0.253 29.502 29.762 -0.011 0.000 1.454 50 H HN 0.507 nan 8.280 nan 0.000 0.556 51 G N 1.357 110.164 108.800 0.011 0.000 2.781 51 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.683 51 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.683 51 G C -0.093 174.809 174.900 0.003 0.000 1.390 51 G CA -0.270 44.830 45.100 -0.000 0.000 0.850 51 G HN 0.302 nan 8.290 nan 0.000 0.557 52 M N 0.722 120.323 119.600 0.001 0.000 2.219 52 M HA 0.530 5.008 4.480 -0.003 0.000 0.353 52 M C 0.230 176.502 176.300 -0.047 0.000 1.304 52 M CA -0.574 54.707 55.300 -0.032 0.000 1.115 52 M CB 0.344 32.945 32.600 0.001 0.000 1.664 52 M HN 0.640 nan 8.290 nan 0.000 0.459 53 F N 6.084 125.893 119.950 -0.235 0.000 2.541 53 F HA 0.150 4.676 4.527 -0.002 0.000 0.378 53 F C -0.295 175.443 175.800 -0.102 0.000 1.068 53 F CA -0.068 57.815 58.000 -0.195 0.000 1.199 53 F CB 0.400 39.216 39.000 -0.306 0.000 1.091 53 F HN 0.428 nan 8.300 nan 0.000 0.555 54 K N 5.176 125.226 120.400 -0.582 0.000 2.250 54 K HA 0.738 5.056 4.320 -0.003 0.000 0.280 54 K C -0.002 176.297 176.600 -0.501 0.000 1.098 54 K CA -0.287 55.774 56.287 -0.376 0.000 0.916 54 K CB 0.674 33.014 32.500 -0.268 0.000 1.209 54 K HN 0.855 nan 8.250 nan 0.000 0.461 55 G N 0.617 109.359 108.800 -0.095 0.000 2.337 55 G HA2 0.086 4.044 3.960 -0.003 0.000 0.298 55 G HA3 0.086 4.044 3.960 -0.003 0.000 0.298 55 G C -1.766 173.342 174.900 0.348 0.000 1.335 55 G CA -1.035 44.148 45.100 0.138 0.000 0.875 55 G HN 0.480 nan 8.290 nan 0.000 0.579 56 E N -0.409 119.965 120.200 0.289 0.000 2.200 56 E HA 0.558 4.906 4.350 -0.003 0.000 0.283 56 E C -0.845 175.862 176.600 0.179 0.000 1.015 56 E CA -0.537 55.981 56.400 0.197 0.000 0.819 56 E CB 1.492 31.262 29.700 0.116 0.000 1.081 56 E HN 0.366 nan 8.360 nan 0.000 0.397 57 V N 5.736 125.725 119.914 0.125 0.000 2.525 57 V HA 0.444 4.562 4.120 -0.003 0.000 0.299 57 V C -0.536 175.582 176.094 0.040 0.000 1.034 57 V CA -0.725 61.599 62.300 0.040 0.000 0.863 57 V CB 1.432 33.286 31.823 0.052 0.000 0.999 57 V HN 0.748 nan 8.190 nan 0.000 0.423 58 K N 2.876 123.281 120.400 0.007 0.000 2.575 58 K HA 0.777 5.095 4.320 -0.003 0.000 0.279 58 K C -1.841 174.755 176.600 -0.006 0.000 0.969 58 K CA -0.877 55.422 56.287 0.020 0.000 0.868 58 K CB 2.242 34.760 32.500 0.030 0.000 1.457 58 K HN 0.211 nan 8.250 nan 0.000 0.426 59 V N 0.976 120.893 119.914 0.005 0.000 2.686 59 V HA 0.369 4.488 4.120 -0.003 0.000 0.295 59 V C -0.401 175.684 176.094 -0.015 0.000 1.057 59 V CA 0.026 62.318 62.300 -0.013 0.000 1.012 59 V CB 1.060 32.884 31.823 0.002 0.000 1.006 59 V HN 0.914 nan 8.190 nan 0.000 0.477 60 E N 3.069 123.251 120.200 -0.030 0.000 2.531 60 E HA 0.199 4.547 4.350 -0.003 0.000 0.323 60 E C -1.446 175.132 176.600 -0.036 0.000 0.908 60 E CA -0.510 55.875 56.400 -0.025 0.000 0.792 60 E CB 0.785 30.472 29.700 -0.021 0.000 1.360 60 E HN 0.793 nan 8.360 nan 0.000 0.394 61 D N 3.433 123.815 120.400 -0.031 0.000 2.737 61 D HA -0.158 4.480 4.640 -0.003 0.000 0.243 61 D C 0.661 176.930 176.300 -0.052 0.000 1.109 61 D CA 1.455 55.434 54.000 -0.036 0.000 0.702 61 D CB -1.396 39.383 40.800 -0.034 0.000 1.068 61 D HN 1.053 nan 8.370 nan 0.000 0.432 62 G N -0.953 107.816 108.800 -0.052 0.000 2.269 62 G HA2 -0.057 3.902 3.960 -0.003 0.000 0.277 62 G HA3 -0.057 3.902 3.960 -0.003 0.000 0.277 62 G C 0.388 175.223 174.900 -0.108 0.000 1.008 62 G CA 1.124 46.181 45.100 -0.071 0.000 0.774 62 G HN 1.248 nan 8.290 nan 0.000 0.511 63 A N -1.270 121.490 122.820 -0.100 0.000 2.423 63 A HA 0.858 5.176 4.320 -0.003 0.000 0.304 63 A C -0.496 177.017 177.584 -0.119 0.000 1.104 63 A CA -0.679 51.280 52.037 -0.130 0.000 0.757 63 A CB 1.744 20.675 19.000 -0.115 0.000 1.313 63 A HN 1.290 nan 8.150 nan 0.000 0.423 64 L N 1.659 122.790 121.223 -0.154 0.000 2.276 64 L HA 0.632 4.971 4.340 -0.003 0.000 0.286 64 L C -0.895 175.890 176.870 -0.141 0.000 1.061 64 L CA 0.006 54.751 54.840 -0.158 0.000 0.807 64 L CB 1.393 43.312 42.059 -0.235 0.000 1.177 64 L HN 0.368 nan 8.230 nan 0.000 0.429 65 V N 6.238 126.086 119.914 -0.110 0.000 2.326 65 V HA 0.396 4.514 4.120 -0.003 0.000 0.281 65 V C -0.525 175.519 176.094 -0.083 0.000 1.015 65 V CA -0.657 61.593 62.300 -0.082 0.000 0.823 65 V CB 1.557 33.355 31.823 -0.042 0.000 1.009 65 V HN 0.492 nan 8.190 nan 0.000 0.436 66 V N 3.931 123.783 119.914 -0.103 0.000 2.313 66 V HA 0.430 4.548 4.120 -0.003 0.000 0.278 66 V C 0.004 176.121 176.094 0.038 0.000 1.017 66 V CA -0.603 61.648 62.300 -0.081 0.000 0.823 66 V CB 0.870 32.544 31.823 -0.249 0.000 1.010 66 V HN 0.949 nan 8.190 nan 0.000 0.443 67 D N 4.578 125.038 120.400 0.099 0.000 2.699 67 D HA -0.186 4.452 4.640 -0.003 0.000 0.239 67 D C 1.325 177.660 176.300 0.058 0.000 1.136 67 D CA 1.776 55.842 54.000 0.109 0.000 0.668 67 D CB -1.139 39.756 40.800 0.158 0.000 1.060 67 D HN 1.273 nan 8.370 nan 0.000 0.429 68 G N -0.766 108.055 108.800 0.034 0.000 2.640 68 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.226 68 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.226 68 G C 0.300 175.201 174.900 0.001 0.000 1.222 68 G CA 0.372 45.482 45.100 0.017 0.000 0.729 68 G HN 0.366 nan 8.290 nan 0.000 0.516 69 K N 1.765 122.166 120.400 0.001 0.000 2.504 69 K HA 0.138 4.456 4.320 -0.003 0.000 0.278 69 K C 0.365 176.939 176.600 -0.042 0.000 1.025 69 K CA 0.358 56.634 56.287 -0.017 0.000 1.093 69 K CB 0.826 33.315 32.500 -0.019 0.000 0.873 69 K HN 0.604 nan 8.250 nan 0.000 0.483 70 K N 4.009 124.385 120.400 -0.040 0.000 2.211 70 K HA 0.309 4.627 4.320 -0.003 0.000 0.275 70 K C -0.528 176.030 176.600 -0.071 0.000 1.024 70 K CA -0.416 55.837 56.287 -0.057 0.000 0.887 70 K CB 0.536 33.010 32.500 -0.042 0.000 1.084 70 K HN 0.475 nan 8.250 nan 0.000 0.463 71 I N 3.737 124.242 120.570 -0.108 0.000 2.410 71 I HA 0.117 4.285 4.170 -0.003 0.000 0.286 71 I C -0.064 175.947 176.117 -0.175 0.000 1.009 71 I CA -0.771 60.455 61.300 -0.125 0.000 1.111 71 I CB 2.032 39.937 38.000 -0.158 0.000 1.262 71 I HN 0.550 nan 8.210 nan 0.000 0.443 72 T N 5.696 120.142 114.554 -0.181 0.000 2.916 72 T HA 0.247 4.595 4.350 -0.003 0.000 0.303 72 T C 0.076 174.466 174.700 -0.516 0.000 1.025 72 T CA -0.093 61.801 62.100 -0.342 0.000 1.142 72 T CB 0.800 69.463 68.868 -0.342 0.000 0.947 72 T HN 0.221 nan 8.240 nan 0.000 0.544 73 V N 4.739 124.288 119.914 -0.607 0.000 2.495 73 V HA 0.617 4.735 4.120 -0.003 0.000 0.298 73 V C -0.577 175.107 176.094 -0.684 0.000 1.031 73 V CA -0.861 61.116 62.300 -0.538 0.000 0.871 73 V CB 1.124 32.757 31.823 -0.317 0.000 0.988 73 V HN 0.759 nan 8.190 nan 0.000 0.432 74 F N 2.074 121.947 119.950 -0.128 0.000 2.598 74 F HA 0.544 5.068 4.527 -0.004 0.000 0.327 74 F C 0.652 176.396 175.800 -0.092 0.000 1.057 74 F CA -0.735 57.181 58.000 -0.141 0.000 0.957 74 F CB 1.993 40.845 39.000 -0.246 0.000 1.278 74 F HN 0.374 nan 8.300 nan 0.000 0.484 75 N N -0.605 118.171 118.700 0.127 0.000 2.194 75 N HA 0.067 4.805 4.740 -0.003 0.000 0.231 75 N C -0.846 174.703 175.510 0.065 0.000 1.247 75 N CA -0.183 52.916 53.050 0.081 0.000 0.884 75 N CB 0.343 38.856 38.487 0.045 0.000 1.146 75 N HN 0.371 nan 8.380 nan 0.000 0.516 76 E N 0.356 120.579 120.200 0.040 0.000 2.537 76 E HA -0.145 4.203 4.350 -0.003 0.000 0.269 76 E C 0.796 177.429 176.600 0.054 0.000 1.038 76 E CA 0.415 56.814 56.400 -0.001 0.000 0.977 76 E CB 0.565 30.212 29.700 -0.088 0.000 0.973 76 E HN 0.165 nan 8.360 nan 0.000 0.456 77 M N 0.930 120.555 119.600 0.042 0.000 2.461 77 M HA 0.046 4.524 4.480 -0.003 0.000 0.255 77 M C -0.371 175.994 176.300 0.108 0.000 1.137 77 M CA 0.920 56.285 55.300 0.109 0.000 1.086 77 M CB 0.598 33.237 32.600 0.065 0.000 1.356 77 M HN 0.143 nan 8.290 nan 0.000 0.487 78 K N -0.118 120.281 120.400 -0.002 0.000 2.471 78 K HA 0.359 4.677 4.320 -0.003 0.000 0.252 78 K C -2.500 173.970 176.600 -0.217 0.000 0.938 78 K CA -1.767 54.457 56.287 -0.105 0.000 0.796 78 K CB 1.687 34.129 32.500 -0.096 0.000 1.161 78 K HN -0.245 nan 8.250 nan 0.000 0.425 79 P HA -0.322 nan 4.420 nan 0.000 0.216 79 P C 1.105 178.174 177.300 -0.385 0.000 1.167 79 P CA 1.701 64.486 63.100 -0.525 0.000 0.933 79 P CB 0.197 31.371 31.700 -0.877 0.000 0.793 80 E N -0.379 119.639 120.200 -0.303 0.000 2.393 80 E HA -0.226 4.122 4.350 -0.003 0.000 0.201 80 E C 1.117 177.615 176.600 -0.171 0.000 1.025 80 E CA 1.462 57.751 56.400 -0.184 0.000 0.856 80 E CB -1.327 28.298 29.700 -0.126 0.000 0.771 80 E HN 0.358 nan 8.360 nan 0.000 0.526 81 N N 1.258 119.833 118.700 -0.208 0.000 2.197 81 N HA 0.075 4.813 4.740 -0.003 0.000 0.184 81 N C 0.644 175.952 175.510 -0.337 0.000 1.030 81 N CA 0.421 53.342 53.050 -0.215 0.000 0.851 81 N CB -0.271 38.110 38.487 -0.177 0.000 1.003 81 N HN 0.156 nan 8.380 nan 0.000 0.430 82 I N 2.514 122.803 120.570 -0.468 0.000 3.045 82 I HA -0.081 4.087 4.170 -0.003 0.000 0.306 82 I C -1.938 173.600 176.117 -0.965 0.000 1.232 82 I CA -0.532 60.226 61.300 -0.903 0.000 1.415 82 I CB 0.036 37.319 38.000 -1.195 0.000 1.364 82 I HN -0.038 nan 8.210 nan 0.000 0.538 83 P HA -0.007 nan 4.420 nan 0.000 0.237 83 P C 0.391 177.388 177.300 -0.505 0.000 1.723 83 P CA 0.087 62.810 63.100 -0.628 0.000 0.882 83 P CB -0.105 31.309 31.700 -0.477 0.000 1.810 84 W N 0.939 122.066 121.300 -0.287 0.000 2.290 84 W HA -0.323 4.337 4.660 -0.002 0.000 0.318 84 W C 2.581 179.094 176.519 -0.009 0.000 1.248 84 W CA 1.561 58.846 57.345 -0.100 0.000 1.263 84 W CB -1.416 28.011 29.460 -0.056 0.000 1.147 84 W HN 0.193 nan 8.180 nan 0.000 0.494 85 S N 0.425 116.245 115.700 0.199 0.000 2.387 85 S HA -0.273 4.195 4.470 -0.003 0.000 0.230 85 S C 1.528 176.202 174.600 0.123 0.000 1.035 85 S CA 1.653 59.934 58.200 0.136 0.000 1.014 85 S CB -0.660 62.590 63.200 0.085 0.000 0.836 85 S HN 0.379 nan 8.310 nan 0.000 0.466 86 K N 1.687 122.152 120.400 0.108 0.000 2.063 86 K HA 0.025 4.344 4.320 -0.003 0.000 0.208 86 K C 2.470 179.180 176.600 0.184 0.000 1.048 86 K CA 1.382 57.748 56.287 0.132 0.000 0.928 86 K CB -0.481 32.107 32.500 0.147 0.000 0.713 86 K HN 0.541 nan 8.250 nan 0.000 0.442 87 A N 0.052 123.041 122.820 0.282 0.000 2.072 87 A HA 0.162 4.480 4.320 -0.003 0.000 0.216 87 A C 1.434 179.131 177.584 0.189 0.000 1.156 87 A CA 1.049 53.240 52.037 0.257 0.000 0.701 87 A CB -0.053 19.178 19.000 0.386 0.000 0.816 87 A HN 0.430 nan 8.150 nan 0.000 0.458 88 G N -2.008 106.906 108.800 0.190 0.000 2.131 88 G HA2 0.167 4.125 3.960 -0.003 0.000 0.201 88 G HA3 0.167 4.125 3.960 -0.003 0.000 0.201 88 G C 0.226 175.209 174.900 0.139 0.000 1.000 88 G CA 0.135 45.317 45.100 0.137 0.000 0.680 88 G HN 1.504 nan 8.290 nan 0.000 0.514 89 A N -0.082 122.857 122.820 0.198 0.000 2.350 89 A HA 0.718 5.037 4.320 -0.003 0.000 0.293 89 A C 0.991 178.581 177.584 0.010 0.000 1.231 89 A CA 0.652 52.763 52.037 0.123 0.000 0.883 89 A CB 0.293 19.427 19.000 0.223 0.000 1.133 89 A HN 0.483 nan 8.150 nan 0.000 0.533 90 E N 1.536 121.733 120.200 -0.005 0.000 2.132 90 E HA 0.022 4.371 4.350 -0.003 0.000 0.193 90 E C -0.725 175.704 176.600 -0.285 0.000 0.951 90 E CA 0.674 57.019 56.400 -0.092 0.000 0.843 90 E CB 0.082 29.789 29.700 0.012 0.000 0.807 90 E HN 0.793 nan 8.360 nan 0.000 0.467 91 Y N 1.247 121.434 120.300 -0.188 0.000 2.367 91 Y HA 0.206 4.754 4.550 -0.003 0.000 0.342 91 Y C 0.039 175.723 175.900 -0.360 0.000 0.979 91 Y CA -0.612 57.351 58.100 -0.229 0.000 1.161 91 Y CB 0.692 39.056 38.460 -0.161 0.000 1.155 91 Y HN -0.061 nan 8.280 nan 0.000 0.503 92 I N 4.632 124.966 120.570 -0.394 0.000 2.336 92 I HA 0.216 4.384 4.170 -0.003 0.000 0.292 92 I C -0.308 175.588 176.117 -0.370 0.000 0.991 92 I CA -1.036 59.903 61.300 -0.601 0.000 1.227 92 I CB 1.365 38.733 38.000 -1.053 0.000 1.366 92 I HN 0.216 nan 8.210 nan 0.000 0.466 93 V N 5.821 125.571 119.914 -0.273 0.000 2.339 93 V HA 0.128 4.246 4.120 -0.003 0.000 0.261 93 V C 0.518 176.562 176.094 -0.083 0.000 1.058 93 V CA -0.589 61.638 62.300 -0.121 0.000 0.897 93 V CB 0.843 32.636 31.823 -0.049 0.000 1.052 93 V HN 0.670 nan 8.190 nan 0.000 0.480 94 E N 4.378 124.547 120.200 -0.051 0.000 1.865 94 E HA 0.149 4.497 4.350 -0.003 0.000 0.269 94 E C 0.593 177.260 176.600 0.111 0.000 1.177 94 E CA -0.059 56.379 56.400 0.063 0.000 0.932 94 E CB 0.272 30.043 29.700 0.118 0.000 1.066 94 E HN 0.662 nan 8.360 nan 0.000 0.405 95 S N 1.681 117.457 115.700 0.127 0.000 2.499 95 S HA 0.093 4.561 4.470 -0.003 0.000 0.238 95 S C 0.852 175.505 174.600 0.090 0.000 1.205 95 S CA -0.033 58.233 58.200 0.110 0.000 1.203 95 S CB 0.059 63.327 63.200 0.114 0.000 0.954 95 S HN 0.430 nan 8.310 nan 0.000 0.484 96 T N -2.994 111.600 114.554 0.067 0.000 3.023 96 T HA 0.448 4.796 4.350 -0.003 0.000 0.249 96 T C 1.687 176.319 174.700 -0.114 0.000 1.050 96 T CA 0.778 62.871 62.100 -0.012 0.000 1.088 96 T CB -0.447 68.400 68.868 -0.034 0.000 0.946 96 T HN 1.412 nan 8.240 nan 0.000 0.480 97 G N 0.427 109.161 108.800 -0.110 0.000 2.136 97 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.242 97 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.242 97 G C 0.640 175.406 174.900 -0.223 0.000 0.989 97 G CA 0.261 45.289 45.100 -0.121 0.000 0.682 97 G HN 0.741 nan 8.290 nan 0.000 0.522 98 V N -1.189 118.450 119.914 -0.460 0.000 3.612 98 V HA 0.385 4.504 4.120 -0.003 0.000 0.268 98 V C 0.475 176.154 176.094 -0.692 0.000 1.365 98 V CA 0.694 62.586 62.300 -0.680 0.000 1.044 98 V CB 0.004 31.221 31.823 -1.010 0.000 0.820 98 V HN 0.273 nan 8.190 nan 0.000 0.444 99 F N 1.046 121.043 119.950 0.079 0.000 2.530 99 F HA 0.345 4.869 4.527 -0.004 0.000 0.318 99 F C 1.569 177.423 175.800 0.090 0.000 1.356 99 F CA -0.523 57.527 58.000 0.084 0.000 1.135 99 F CB -0.143 38.917 39.000 0.100 0.000 1.315 99 F HN 0.027 nan 8.300 nan 0.000 0.549 100 T N -3.695 110.942 114.554 0.138 0.000 3.067 100 T HA 0.011 4.360 4.350 -0.003 0.000 0.261 100 T C 0.955 175.728 174.700 0.121 0.000 1.110 100 T CA 0.685 62.852 62.100 0.112 0.000 1.113 100 T CB -0.446 68.456 68.868 0.056 0.000 0.917 100 T HN 0.339 nan 8.240 nan 0.000 0.499 101 T N -0.521 114.113 114.554 0.133 0.000 2.899 101 T HA 0.523 4.871 4.350 -0.003 0.000 0.284 101 T C 1.457 176.240 174.700 0.137 0.000 1.004 101 T CA -0.889 61.281 62.100 0.117 0.000 1.043 101 T CB 0.816 69.744 68.868 0.100 0.000 1.013 101 T HN 0.137 nan 8.240 nan 0.000 0.518 102 I N 0.324 120.968 120.570 0.124 0.000 2.315 102 I HA -0.174 3.994 4.170 -0.003 0.000 0.251 102 I C 2.717 178.925 176.117 0.152 0.000 1.125 102 I CA 1.643 63.029 61.300 0.144 0.000 1.392 102 I CB -0.446 37.626 38.000 0.120 0.000 1.065 102 I HN 0.877 nan 8.210 nan 0.000 0.424 103 E N 1.805 122.077 120.200 0.121 0.000 1.998 103 E HA -0.240 4.108 4.350 -0.003 0.000 0.196 103 E C 2.182 178.853 176.600 0.118 0.000 1.003 103 E CA 1.352 57.817 56.400 0.108 0.000 0.829 103 E CB 0.042 29.791 29.700 0.082 0.000 0.777 103 E HN 0.343 nan 8.360 nan 0.000 0.460 104 K N 0.057 120.533 120.400 0.125 0.000 2.089 104 K HA -0.202 4.117 4.320 -0.003 0.000 0.210 104 K C 2.090 178.759 176.600 0.116 0.000 1.048 104 K CA 1.309 57.674 56.287 0.129 0.000 0.926 104 K CB -0.237 32.418 32.500 0.258 0.000 0.714 104 K HN 0.187 nan 8.250 nan 0.000 0.448 105 A N 0.859 123.793 122.820 0.190 0.000 2.066 105 A HA -0.054 4.264 4.320 -0.003 0.000 0.218 105 A C 2.005 179.679 177.584 0.150 0.000 1.157 105 A CA 1.177 53.342 52.037 0.213 0.000 0.670 105 A CB -0.202 18.926 19.000 0.215 0.000 0.804 105 A HN 0.149 nan 8.150 nan 0.000 0.453 106 S N 0.000 115.827 115.700 0.212 0.000 2.507 106 S HA 0.074 4.542 4.470 -0.003 0.000 0.235 106 S C 2.121 176.892 174.600 0.285 0.000 0.988 106 S CA 0.695 59.157 58.200 0.436 0.000 0.944 106 S CB -0.287 63.180 63.200 0.444 0.000 0.762 106 S HN 0.768 nan 8.310 nan 0.000 0.526 107 A N 2.131 124.974 122.820 0.038 0.000 1.892 107 A HA -0.229 4.089 4.320 -0.003 0.000 0.218 107 A C 1.734 179.263 177.584 -0.091 0.000 1.188 107 A CA 1.580 53.564 52.037 -0.088 0.000 0.631 107 A CB -1.027 17.796 19.000 -0.295 0.000 0.822 107 A HN 0.563 nan 8.150 nan 0.000 0.447 108 H N -1.823 117.206 119.070 -0.069 0.000 2.518 108 H HA -0.159 4.396 4.556 -0.003 0.000 0.294 108 H C 1.652 176.922 175.328 -0.096 0.000 1.083 108 H CA 1.503 57.530 56.048 -0.035 0.000 1.264 108 H CB -0.327 29.328 29.762 -0.178 0.000 1.370 108 H HN 0.607 nan 8.280 nan 0.000 0.560 109 F N 1.170 121.202 119.950 0.136 0.000 2.234 109 F HA -0.110 4.415 4.527 -0.003 0.000 0.299 109 F C 2.257 178.092 175.800 0.060 0.000 1.087 109 F CA 0.612 58.657 58.000 0.075 0.000 1.340 109 F CB -0.010 39.011 39.000 0.036 0.000 1.031 109 F HN -0.069 nan 8.300 nan 0.000 0.500 110 K N 0.233 120.749 120.400 0.194 0.000 2.001 110 K HA -0.131 4.187 4.320 -0.003 0.000 0.214 110 K C 2.392 179.040 176.600 0.081 0.000 1.050 110 K CA 1.450 57.795 56.287 0.096 0.000 0.934 110 K CB -1.546 30.968 32.500 0.023 0.000 0.718 110 K HN 0.338 nan 8.250 nan 0.000 0.443 111 G N -0.133 108.721 108.800 0.090 0.000 2.564 111 G HA2 -0.043 3.916 3.960 -0.003 0.000 0.216 111 G HA3 -0.043 3.916 3.960 -0.003 0.000 0.216 111 G C 0.797 175.783 174.900 0.144 0.000 1.124 111 G CA 1.101 46.247 45.100 0.076 0.000 0.764 111 G HN 0.507 nan 8.290 nan 0.000 0.550 112 G N -1.806 107.091 108.800 0.162 0.000 2.167 112 G HA2 0.227 4.185 3.960 -0.003 0.000 0.194 112 G HA3 0.227 4.185 3.960 -0.003 0.000 0.194 112 G C 0.182 175.157 174.900 0.125 0.000 1.027 112 G CA 0.050 45.233 45.100 0.139 0.000 0.717 112 G HN 1.307 nan 8.290 nan 0.000 0.501 113 A N 0.139 123.018 122.820 0.098 0.000 2.301 113 A HA 0.748 5.066 4.320 -0.003 0.000 0.298 113 A C 1.372 178.932 177.584 -0.041 0.000 1.185 113 A CA 0.124 52.106 52.037 -0.092 0.000 0.830 113 A CB 0.640 19.447 19.000 -0.322 0.000 1.112 113 A HN 0.169 nan 8.150 nan 0.000 0.508 114 K N 1.262 121.584 120.400 -0.130 0.000 1.991 114 K HA 0.014 4.332 4.320 -0.003 0.000 0.207 114 K C 0.132 176.701 176.600 -0.051 0.000 1.045 114 K CA 1.256 57.491 56.287 -0.087 0.000 0.937 114 K CB -0.238 32.094 32.500 -0.279 0.000 0.720 114 K HN 0.555 nan 8.250 nan 0.000 0.438 115 K N -0.103 120.065 120.400 -0.386 0.000 2.435 115 K HA 0.435 4.753 4.320 -0.003 0.000 0.251 115 K C -1.314 175.105 176.600 -0.303 0.000 0.954 115 K CA -0.597 55.536 56.287 -0.257 0.000 0.820 115 K CB 2.701 35.013 32.500 -0.313 0.000 1.292 115 K HN -0.243 nan 8.250 nan 0.000 0.436 116 V N 3.045 122.859 119.914 -0.167 0.000 2.588 116 V HA 0.526 4.644 4.120 -0.003 0.000 0.304 116 V C -1.043 175.028 176.094 -0.038 0.000 1.042 116 V CA -0.823 61.365 62.300 -0.187 0.000 0.877 116 V CB 1.680 33.373 31.823 -0.217 0.000 0.996 116 V HN 0.541 nan 8.190 nan 0.000 0.425 117 I N 5.659 126.199 120.570 -0.049 0.000 2.382 117 I HA 0.399 4.567 4.170 -0.003 0.000 0.285 117 I C -0.295 175.842 176.117 0.033 0.000 1.007 117 I CA -0.268 61.038 61.300 0.010 0.000 1.142 117 I CB 1.439 39.428 38.000 -0.018 0.000 1.289 117 I HN 0.298 nan 8.210 nan 0.000 0.453 118 I N 5.081 125.702 120.570 0.084 0.000 2.436 118 I HA 0.052 4.220 4.170 -0.003 0.000 0.289 118 I C 1.311 177.511 176.117 0.138 0.000 1.083 118 I CA 0.116 61.481 61.300 0.109 0.000 1.372 118 I CB 0.563 38.637 38.000 0.123 0.000 1.408 118 I HN 0.677 nan 8.210 nan 0.000 0.516 119 S N 4.862 120.654 115.700 0.153 0.000 3.033 119 S HA 0.546 5.014 4.470 -0.003 0.000 0.258 119 S C 0.318 175.078 174.600 0.267 0.000 1.207 119 S CA -0.126 58.240 58.200 0.276 0.000 1.248 119 S CB -0.391 62.968 63.200 0.265 0.000 0.932 119 S HN 0.797 nan 8.310 nan 0.000 0.472 120 A N 0.712 123.647 122.820 0.192 0.000 2.586 120 A HA 0.772 5.091 4.320 -0.003 0.000 0.290 120 A C -3.349 174.292 177.584 0.095 0.000 1.086 120 A CA -1.660 50.433 52.037 0.093 0.000 0.665 120 A CB 0.204 19.224 19.000 0.033 0.000 1.279 120 A HN 0.300 nan 8.150 nan 0.000 0.423 121 P HA 0.332 nan 4.420 nan 0.000 0.269 121 P C -0.339 176.990 177.300 0.049 0.000 1.209 121 P CA 0.175 63.305 63.100 0.049 0.000 0.776 121 P CB 1.053 32.764 31.700 0.019 0.000 0.876 122 S N 1.095 116.826 115.700 0.052 0.000 2.568 122 S HA 0.616 5.084 4.470 -0.003 0.000 0.302 122 S C 0.894 175.516 174.600 0.038 0.000 1.082 122 S CA -0.281 57.953 58.200 0.056 0.000 1.009 122 S CB 1.028 64.275 63.200 0.078 0.000 1.069 122 S HN 0.337 nan 8.310 nan 0.000 0.500 123 A N 1.970 124.813 122.820 0.039 0.000 2.072 123 A HA 0.142 4.460 4.320 -0.003 0.000 0.216 123 A C 1.009 178.610 177.584 0.027 0.000 1.156 123 A CA 1.367 53.420 52.037 0.027 0.000 0.701 123 A CB -0.293 18.724 19.000 0.027 0.000 0.816 123 A HN 0.899 nan 8.150 nan 0.000 0.458 124 D N -2.273 118.151 120.400 0.041 0.000 2.460 124 D HA 0.317 4.955 4.640 -0.003 0.000 0.263 124 D C 0.398 176.730 176.300 0.053 0.000 1.209 124 D CA 0.483 54.507 54.000 0.040 0.000 0.818 124 D CB -0.686 40.140 40.800 0.044 0.000 1.239 124 D HN 0.248 nan 8.370 nan 0.000 0.530 125 A N 1.985 124.847 122.820 0.071 0.000 2.363 125 A HA 0.567 4.885 4.320 -0.003 0.000 0.270 125 A C -2.266 175.362 177.584 0.073 0.000 1.121 125 A CA -1.183 50.913 52.037 0.099 0.000 0.800 125 A CB 0.135 19.213 19.000 0.131 0.000 1.052 125 A HN 0.011 nan 8.150 nan 0.000 0.493 126 P HA 0.033 nan 4.420 nan 0.000 0.263 126 P C -0.571 176.656 177.300 -0.122 0.000 1.195 126 P CA 0.760 63.838 63.100 -0.036 0.000 0.762 126 P CB 0.288 32.020 31.700 0.053 0.000 0.799 127 M N 3.659 123.094 119.600 -0.275 0.000 2.233 127 M HA 0.396 4.874 4.480 -0.003 0.000 0.355 127 M C -0.201 175.795 176.300 -0.506 0.000 1.191 127 M CA -0.133 55.039 55.300 -0.214 0.000 1.101 127 M CB 0.519 33.061 32.600 -0.096 0.000 1.592 127 M HN 0.204 nan 8.290 nan 0.000 0.461 128 F N 1.055 121.028 119.950 0.039 0.000 2.561 128 F HA 0.693 5.218 4.527 -0.003 0.000 0.321 128 F C -0.370 175.424 175.800 -0.009 0.000 1.065 128 F CA -0.935 57.073 58.000 0.015 0.000 0.934 128 F CB 1.878 40.882 39.000 0.006 0.000 1.215 128 F HN 0.123 nan 8.300 nan 0.000 0.471 129 V N 1.541 121.551 119.914 0.160 0.000 2.488 129 V HA 0.193 4.311 4.120 -0.003 0.000 0.293 129 V C -0.604 175.514 176.094 0.041 0.000 1.027 129 V CA -1.169 61.173 62.300 0.070 0.000 0.862 129 V CB 1.424 33.268 31.823 0.034 0.000 1.008 129 V HN 0.909 nan 8.190 nan 0.000 0.428 130 C N 4.283 123.580 119.300 -0.006 0.000 2.538 130 C HA 0.402 4.860 4.460 -0.003 0.000 0.408 130 C C 1.808 176.777 174.990 -0.034 0.000 1.421 130 C CA 1.485 60.472 59.018 -0.052 0.000 1.642 130 C CB -0.826 26.871 27.740 -0.073 0.000 2.553 130 C HN 1.457 nan 8.230 nan 0.000 0.604 131 G N 2.285 111.056 108.800 -0.049 0.000 2.225 131 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.254 131 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.254 131 G C 0.424 175.317 174.900 -0.012 0.000 0.988 131 G CA 0.459 45.541 45.100 -0.029 0.000 0.625 131 G HN 0.654 nan 8.290 nan 0.000 0.527 132 V N 0.639 120.554 119.914 0.001 0.000 2.911 132 V HA 0.225 4.343 4.120 -0.003 0.000 0.237 132 V C 1.414 177.526 176.094 0.030 0.000 1.156 132 V CA 1.738 64.046 62.300 0.014 0.000 1.180 132 V CB 0.300 32.131 31.823 0.013 0.000 0.932 132 V HN 0.725 nan 8.190 nan 0.000 0.483 133 N N -0.654 118.083 118.700 0.063 0.000 2.390 133 N HA 0.158 4.896 4.740 -0.003 0.000 0.259 133 N C 0.768 176.418 175.510 0.234 0.000 1.395 133 N CA -0.098 53.018 53.050 0.110 0.000 0.852 133 N CB -0.360 38.166 38.487 0.066 0.000 1.371 133 N HN 0.330 nan 8.380 nan 0.000 0.491 134 L N 0.331 121.621 121.223 0.111 0.000 2.265 134 L HA -0.066 4.273 4.340 -0.003 0.000 0.215 134 L C 1.253 178.183 176.870 0.099 0.000 1.117 134 L CA 1.319 56.151 54.840 -0.013 0.000 0.782 134 L CB -0.197 41.548 42.059 -0.525 0.000 0.914 134 L HN 0.156 nan 8.230 nan 0.000 0.441 135 E N 0.112 120.380 120.200 0.114 0.000 2.333 135 E HA -0.220 4.128 4.350 -0.003 0.000 0.198 135 E C 1.892 178.617 176.600 0.208 0.000 1.007 135 E CA 0.649 57.145 56.400 0.159 0.000 0.845 135 E CB -0.128 29.630 29.700 0.098 0.000 0.766 135 E HN 0.335 nan 8.360 nan 0.000 0.507 136 K N 0.178 120.748 120.400 0.284 0.000 2.459 136 K HA -0.056 4.263 4.320 -0.003 0.000 0.193 136 K C -0.148 176.694 176.600 0.403 0.000 1.030 136 K CA -0.122 56.343 56.287 0.297 0.000 1.026 136 K CB 0.093 32.748 32.500 0.258 0.000 0.809 136 K HN 0.130 nan 8.250 nan 0.000 0.504 137 Y N 1.918 122.409 120.300 0.320 0.000 2.377 137 Y HA 0.109 4.657 4.550 -0.003 0.000 0.330 137 Y C -0.670 175.279 175.900 0.081 0.000 1.108 137 Y CA -0.388 57.776 58.100 0.106 0.000 1.308 137 Y CB 0.643 38.911 38.460 -0.319 0.000 1.216 137 Y HN 0.059 nan 8.280 nan 0.000 0.518 138 S N 5.125 120.319 115.700 -0.844 0.000 2.542 138 S HA 0.296 4.764 4.470 -0.003 0.000 0.293 138 S C 0.474 174.524 174.600 -0.918 0.000 1.089 138 S CA -0.767 57.041 58.200 -0.654 0.000 0.961 138 S CB 1.892 64.936 63.200 -0.260 0.000 1.062 138 S HN 0.832 nan 8.310 nan 0.000 0.483 139 K N 1.353 121.457 120.400 -0.494 0.000 2.160 139 K HA -0.238 4.080 4.320 -0.003 0.000 0.206 139 K C 1.021 177.540 176.600 -0.134 0.000 1.047 139 K CA 2.020 58.175 56.287 -0.221 0.000 0.930 139 K CB -0.766 31.697 32.500 -0.061 0.000 0.720 139 K HN 0.794 nan 8.250 nan 0.000 0.450 140 D N 1.105 121.419 120.400 -0.143 0.000 2.403 140 D HA -0.149 4.489 4.640 -0.003 0.000 0.227 140 D C 0.354 176.627 176.300 -0.044 0.000 0.995 140 D CA 0.495 54.450 54.000 -0.075 0.000 0.928 140 D CB -0.168 40.591 40.800 -0.067 0.000 0.887 140 D HN 0.360 nan 8.370 nan 0.000 0.529 141 M N 0.658 120.224 119.600 -0.056 0.000 2.120 141 M HA 0.156 4.634 4.480 -0.003 0.000 0.354 141 M C 1.067 177.465 176.300 0.163 0.000 1.287 141 M CA -0.424 54.919 55.300 0.071 0.000 1.103 141 M CB 1.726 34.404 32.600 0.130 0.000 1.623 141 M HN -0.314 nan 8.290 nan 0.000 0.471 142 K N 1.945 122.444 120.400 0.164 0.000 2.242 142 K HA 0.230 4.548 4.320 -0.003 0.000 0.200 142 K C 0.000 176.805 176.600 0.341 0.000 1.050 142 K CA 0.733 57.173 56.287 0.255 0.000 0.981 142 K CB 0.603 33.211 32.500 0.180 0.000 0.795 142 K HN 0.455 nan 8.250 nan 0.000 0.477 143 V N 2.549 122.635 119.914 0.287 0.000 2.483 143 V HA 0.303 4.421 4.120 -0.003 0.000 0.297 143 V C -0.427 175.807 176.094 0.233 0.000 1.027 143 V CA -1.042 61.403 62.300 0.241 0.000 0.855 143 V CB 1.835 33.808 31.823 0.251 0.000 0.995 143 V HN 0.018 nan 8.190 nan 0.000 0.424 144 V N 1.888 121.933 119.914 0.218 0.000 3.001 144 V HA 0.919 5.037 4.120 -0.003 0.000 0.314 144 V C -0.351 175.874 176.094 0.219 0.000 1.099 144 V CA -0.515 61.955 62.300 0.283 0.000 0.989 144 V CB 2.218 34.244 31.823 0.339 0.000 1.040 144 V HN 0.766 nan 8.190 nan 0.000 0.434 145 S N 1.311 117.159 115.700 0.247 0.000 2.578 145 S HA 0.460 4.928 4.470 -0.003 0.000 0.301 145 S C 0.245 174.971 174.600 0.210 0.000 1.091 145 S CA -0.529 57.782 58.200 0.185 0.000 1.032 145 S CB 1.387 64.668 63.200 0.135 0.000 1.064 145 S HN 1.025 nan 8.310 nan 0.000 0.508 146 N N 1.889 120.695 118.700 0.177 0.000 2.238 146 N HA 0.339 5.077 4.740 -0.003 0.000 0.222 146 N C 0.436 176.081 175.510 0.225 0.000 1.133 146 N CA 0.411 53.547 53.050 0.144 0.000 0.854 146 N CB 0.112 38.587 38.487 -0.020 0.000 1.041 146 N HN 0.891 nan 8.380 nan 0.000 0.510 147 A N 0.505 123.443 122.820 0.197 0.000 6.219 147 A HA -0.234 4.084 4.320 -0.003 0.000 0.263 147 A C 0.223 177.944 177.584 0.227 0.000 2.100 147 A CA 0.734 52.870 52.037 0.164 0.000 0.709 147 A CB -1.811 17.260 19.000 0.119 0.000 1.081 147 A HN 0.581 nan 8.150 nan 0.000 0.372 148 S N -1.640 114.133 115.700 0.120 0.000 2.747 148 S HA 0.533 5.001 4.470 -0.003 0.000 0.300 148 S C 1.489 176.091 174.600 0.003 0.000 1.121 148 S CA 0.216 58.404 58.200 -0.019 0.000 0.995 148 S CB 0.886 64.064 63.200 -0.036 0.000 1.113 148 S HN 2.347 nan 8.310 nan 0.000 0.547 149 C N 0.103 119.303 119.300 -0.167 0.000 2.413 149 C HA -0.047 4.411 4.460 -0.003 0.000 0.277 149 C C 2.594 177.590 174.990 0.009 0.000 1.228 149 C CA 1.393 60.436 59.018 0.042 0.000 1.731 149 C CB -2.359 25.464 27.740 0.138 0.000 2.042 149 C HN 0.909 nan 8.230 nan 0.000 0.468 150 T N 1.226 115.787 114.554 0.012 0.000 2.746 150 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 150 T C 1.844 176.425 174.700 -0.199 0.000 1.039 150 T CA 2.300 64.288 62.100 -0.187 0.000 1.142 150 T CB -0.685 68.217 68.868 0.057 0.000 0.866 150 T HN 0.717 nan 8.240 nan 0.000 0.444 151 T N 2.343 116.854 114.554 -0.071 0.000 2.833 151 T HA -0.073 4.275 4.350 -0.003 0.000 0.269 151 T C 1.933 176.602 174.700 -0.052 0.000 1.054 151 T CA 0.738 62.808 62.100 -0.048 0.000 1.135 151 T CB -0.282 68.585 68.868 -0.002 0.000 0.869 151 T HN 0.382 nan 8.240 nan 0.000 0.466 152 N N 0.339 119.024 118.700 -0.024 0.000 2.309 152 N HA -0.075 4.663 4.740 -0.003 0.000 0.182 152 N C 2.082 177.538 175.510 -0.089 0.000 1.018 152 N CA 0.767 53.814 53.050 -0.005 0.000 0.876 152 N CB -0.206 38.346 38.487 0.109 0.000 0.972 152 N HN 0.409 nan 8.380 nan 0.000 0.434 153 C N 0.329 119.475 119.300 -0.258 0.000 2.505 153 C HA 0.184 4.642 4.460 -0.003 0.000 0.279 153 C C 2.612 177.492 174.990 -0.184 0.000 1.316 153 C CA -0.172 58.652 59.018 -0.323 0.000 1.720 153 C CB -1.113 26.100 27.740 -0.879 0.000 2.050 153 C HN 0.350 nan 8.230 nan 0.000 0.493 154 L N 1.189 122.305 121.223 -0.178 0.000 2.023 154 L HA 0.033 4.372 4.340 -0.003 0.000 0.205 154 L C 2.961 179.806 176.870 -0.042 0.000 1.073 154 L CA 1.827 56.612 54.840 -0.091 0.000 0.745 154 L CB -0.909 41.099 42.059 -0.084 0.000 0.900 154 L HN 0.440 nan 8.230 nan 0.000 0.435 155 A N 0.735 123.531 122.820 -0.041 0.000 1.884 155 A HA -0.220 4.098 4.320 -0.003 0.000 0.219 155 A C -0.168 177.415 177.584 -0.001 0.000 1.197 155 A CA 2.298 54.325 52.037 -0.018 0.000 0.637 155 A CB -2.069 16.922 19.000 -0.016 0.000 0.827 155 A HN 0.363 nan 8.150 nan 0.000 0.450 156 P HA -0.132 nan 4.420 nan 0.000 0.214 156 P C 1.675 178.991 177.300 0.027 0.000 1.163 156 P CA 1.638 64.746 63.100 0.013 0.000 0.889 156 P CB -0.190 31.520 31.700 0.017 0.000 0.790 157 V N -0.050 119.887 119.914 0.040 0.000 2.343 157 V HA -0.264 3.854 4.120 -0.003 0.000 0.247 157 V C 2.451 178.586 176.094 0.068 0.000 1.051 157 V CA 2.282 64.625 62.300 0.072 0.000 1.036 157 V CB -1.762 30.123 31.823 0.103 0.000 0.654 157 V HN 0.110 nan 8.190 nan 0.000 0.451 158 A N -0.348 122.501 122.820 0.048 0.000 1.930 158 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 158 A C 2.343 179.974 177.584 0.079 0.000 1.175 158 A CA 2.017 54.087 52.037 0.055 0.000 0.627 158 A CB -0.453 18.557 19.000 0.016 0.000 0.815 158 A HN 0.528 nan 8.150 nan 0.000 0.443 159 K N -0.080 120.353 120.400 0.055 0.000 2.009 159 K HA -0.130 4.188 4.320 -0.003 0.000 0.210 159 K C 1.848 178.477 176.600 0.049 0.000 1.049 159 K CA 1.897 58.220 56.287 0.061 0.000 0.929 159 K CB -0.359 32.159 32.500 0.029 0.000 0.714 159 K HN 0.220 nan 8.250 nan 0.000 0.440 160 V N 1.917 121.844 119.914 0.022 0.000 2.287 160 V HA -0.274 3.845 4.120 -0.003 0.000 0.248 160 V C 2.432 178.525 176.094 -0.002 0.000 1.053 160 V CA 1.749 64.038 62.300 -0.018 0.000 1.027 160 V CB -0.412 31.392 31.823 -0.031 0.000 0.646 160 V HN 0.336 nan 8.190 nan 0.000 0.447 161 L N -0.775 120.507 121.223 0.099 0.000 2.046 161 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 161 L C 2.633 179.619 176.870 0.193 0.000 1.077 161 L CA 1.949 56.922 54.840 0.222 0.000 0.747 161 L CB -0.720 41.480 42.059 0.234 0.000 0.896 161 L HN 0.439 nan 8.230 nan 0.000 0.432 162 H N 0.294 119.391 119.070 0.043 0.000 2.326 162 H HA -0.144 4.410 4.556 -0.003 0.000 0.301 162 H C 2.123 177.428 175.328 -0.039 0.000 1.081 162 H CA 1.729 57.790 56.048 0.021 0.000 1.334 162 H CB 0.140 29.910 29.762 0.014 0.000 1.385 162 H HN 0.262 nan 8.280 nan 0.000 0.504 163 E N -0.544 119.565 120.200 -0.151 0.000 2.153 163 E HA -0.138 4.210 4.350 -0.003 0.000 0.194 163 E C 1.695 178.104 176.600 -0.320 0.000 0.988 163 E CA 0.897 57.151 56.400 -0.243 0.000 0.811 163 E CB 0.128 29.739 29.700 -0.147 0.000 0.746 163 E HN 0.563 nan 8.360 nan 0.000 0.466 164 N N -0.772 117.666 118.700 -0.437 0.000 2.368 164 N HA 0.013 4.751 4.740 -0.003 0.000 0.178 164 N C 0.917 175.886 175.510 -0.902 0.000 1.021 164 N CA 0.819 53.380 53.050 -0.816 0.000 0.875 164 N CB 0.324 38.014 38.487 -1.330 0.000 1.020 164 N HN 0.130 nan 8.380 nan 0.000 0.433 165 F N 0.422 120.348 119.950 -0.040 0.000 2.798 165 F HA 0.311 4.836 4.527 -0.003 0.000 0.328 165 F C -0.199 175.601 175.800 0.001 0.000 1.098 165 F CA -0.449 57.544 58.000 -0.013 0.000 1.172 165 F CB 0.418 39.427 39.000 0.015 0.000 1.072 165 F HN -0.164 nan 8.300 nan 0.000 0.555 166 E N 2.052 122.301 120.200 0.082 0.000 7.473 166 E HA -0.191 4.157 4.350 -0.003 0.000 0.374 166 E C -0.947 175.834 176.600 0.302 0.000 0.644 166 E CA -0.090 56.381 56.400 0.118 0.000 1.131 166 E CB -0.317 29.416 29.700 0.055 0.000 0.938 166 E HN 0.372 nan 8.360 nan 0.000 0.266 167 I N 6.188 127.053 120.570 0.490 0.000 2.337 167 I HA 0.047 4.215 4.170 -0.003 0.000 0.291 167 I C 1.524 177.735 176.117 0.157 0.000 1.046 167 I CA -0.536 60.908 61.300 0.240 0.000 1.324 167 I CB 1.110 39.185 38.000 0.125 0.000 1.409 167 I HN 0.454 nan 8.210 nan 0.000 0.494 168 V N 5.955 125.946 119.914 0.130 0.000 2.331 168 V HA -0.050 4.068 4.120 -0.003 0.000 0.242 168 V C 0.506 176.639 176.094 0.065 0.000 1.034 168 V CA 1.332 63.689 62.300 0.094 0.000 1.027 168 V CB -0.433 31.446 31.823 0.093 0.000 0.667 168 V HN 0.898 nan 8.190 nan 0.000 0.457 169 E N -1.439 118.807 120.200 0.076 0.000 2.380 169 E HA 0.604 4.953 4.350 -0.003 0.000 0.281 169 E C -0.617 176.029 176.600 0.077 0.000 0.999 169 E CA -0.524 55.913 56.400 0.061 0.000 0.800 169 E CB 1.792 31.527 29.700 0.059 0.000 1.228 169 E HN 0.185 nan 8.360 nan 0.000 0.436 170 G N 1.245 110.075 108.800 0.050 0.000 2.696 170 G HA2 0.632 4.590 3.960 -0.003 0.000 0.295 170 G HA3 0.632 4.590 3.960 -0.003 0.000 0.295 170 G C -1.529 173.387 174.900 0.026 0.000 1.398 170 G CA -0.853 44.273 45.100 0.043 0.000 0.920 170 G HN 0.347 nan 8.290 nan 0.000 0.492 171 L N 1.604 122.839 121.223 0.020 0.000 2.385 171 L HA 0.633 4.971 4.340 -0.003 0.000 0.273 171 L C -0.168 176.699 176.870 -0.006 0.000 0.990 171 L CA -0.724 54.122 54.840 0.010 0.000 0.821 171 L CB 2.363 44.438 42.059 0.026 0.000 1.279 171 L HN 0.482 nan 8.230 nan 0.000 0.412 172 M N 2.396 121.988 119.600 -0.012 0.000 2.456 172 M HA 0.562 5.041 4.480 -0.003 0.000 0.324 172 M C -1.372 174.920 176.300 -0.013 0.000 1.124 172 M CA -0.065 55.225 55.300 -0.016 0.000 0.959 172 M CB 2.155 34.743 32.600 -0.019 0.000 1.692 172 M HN 0.515 nan 8.290 nan 0.000 0.444 173 T N 2.253 116.808 114.554 0.001 0.000 2.848 173 T HA 0.384 4.732 4.350 -0.003 0.000 0.285 173 T C -0.892 173.836 174.700 0.048 0.000 0.995 173 T CA -0.393 61.722 62.100 0.025 0.000 0.970 173 T CB 1.598 70.521 68.868 0.092 0.000 0.976 173 T HN 0.707 nan 8.240 nan 0.000 0.441 174 T N 2.662 117.258 114.554 0.070 0.000 2.791 174 T HA 0.473 4.821 4.350 -0.003 0.000 0.288 174 T C -0.452 174.347 174.700 0.165 0.000 0.999 174 T CA -0.482 61.691 62.100 0.120 0.000 0.952 174 T CB 0.373 69.351 68.868 0.183 0.000 0.938 174 T HN 0.324 nan 8.240 nan 0.000 0.444 175 V N 7.750 127.736 119.914 0.120 0.000 2.338 175 V HA 0.271 4.389 4.120 -0.003 0.000 0.255 175 V C 0.454 176.602 176.094 0.091 0.000 1.082 175 V CA -0.645 61.736 62.300 0.136 0.000 0.951 175 V CB -0.231 31.618 31.823 0.043 0.000 1.102 175 V HN 0.800 nan 8.190 nan 0.000 0.489 176 H N 3.585 122.689 119.070 0.057 0.000 2.467 176 H HA 0.669 5.223 4.556 -0.003 0.000 0.331 176 H C 0.161 175.496 175.328 0.012 0.000 1.120 176 H CA -0.095 55.962 56.048 0.016 0.000 1.270 176 H CB 2.030 31.815 29.762 0.038 0.000 1.466 176 H HN 0.649 nan 8.280 nan 0.000 0.504 177 A N 3.514 126.378 122.820 0.073 0.000 2.366 177 A HA 0.334 4.652 4.320 -0.003 0.000 0.249 177 A C 0.432 178.164 177.584 0.246 0.000 1.084 177 A CA -0.154 51.950 52.037 0.112 0.000 0.794 177 A CB -0.059 18.934 19.000 -0.012 0.000 1.034 177 A HN 0.615 nan 8.150 nan 0.000 0.491 178 V N 0.198 120.186 119.914 0.124 0.000 2.999 178 V HA 0.517 4.635 4.120 -0.003 0.000 0.307 178 V C 0.462 176.611 176.094 0.091 0.000 1.084 178 V CA 0.421 62.776 62.300 0.092 0.000 1.155 178 V CB 0.127 31.981 31.823 0.053 0.000 0.975 178 V HN 1.304 nan 8.190 nan 0.000 0.490 179 T N 0.582 115.166 114.554 0.049 0.000 2.927 179 T HA 0.765 5.113 4.350 -0.003 0.000 0.286 179 T C 0.999 175.710 174.700 0.017 0.000 1.040 179 T CA -0.334 61.786 62.100 0.034 0.000 1.010 179 T CB 1.602 70.463 68.868 -0.011 0.000 1.177 179 T HN 1.373 nan 8.240 nan 0.000 0.546 180 A N 0.461 123.288 122.820 0.010 0.000 2.121 180 A HA 0.058 4.376 4.320 -0.003 0.000 0.218 180 A C 2.270 179.852 177.584 -0.003 0.000 1.154 180 A CA 1.774 53.815 52.037 0.006 0.000 0.679 180 A CB -1.484 17.516 19.000 0.000 0.000 0.795 180 A HN 1.102 nan 8.150 nan 0.000 0.458 181 T N -2.451 112.096 114.554 -0.013 0.000 3.148 181 T HA 0.129 4.477 4.350 -0.003 0.000 0.253 181 T C 0.798 175.495 174.700 -0.004 0.000 1.134 181 T CA 0.092 62.183 62.100 -0.015 0.000 1.051 181 T CB -0.185 68.666 68.868 -0.028 0.000 0.959 181 T HN 0.581 nan 8.240 nan 0.000 0.525 182 Q N 0.696 120.497 119.800 0.002 0.000 2.222 182 Q HA 0.479 4.817 4.340 -0.003 0.000 0.211 182 Q C -0.415 175.593 176.000 0.015 0.000 1.013 182 Q CA -0.836 54.973 55.803 0.010 0.000 0.993 182 Q CB 0.716 29.462 28.738 0.014 0.000 1.151 182 Q HN 0.123 nan 8.270 nan 0.000 0.544 183 K N 0.768 121.178 120.400 0.017 0.000 2.259 183 K HA 0.202 4.520 4.320 -0.003 0.000 0.249 183 K C 0.747 177.357 176.600 0.017 0.000 0.942 183 K CA -0.240 56.057 56.287 0.016 0.000 0.816 183 K CB 1.714 34.222 32.500 0.013 0.000 1.155 183 K HN 0.805 nan 8.250 nan 0.000 0.428 184 T N -2.413 112.151 114.554 0.017 0.000 2.904 184 T HA -0.014 4.334 4.350 -0.003 0.000 0.267 184 T C 1.138 175.846 174.700 0.013 0.000 1.059 184 T CA 0.808 62.917 62.100 0.016 0.000 1.137 184 T CB -0.285 68.593 68.868 0.017 0.000 0.879 184 T HN 0.413 nan 8.240 nan 0.000 0.467 185 V N -2.425 117.495 119.914 0.010 0.000 3.181 185 V HA 0.574 4.692 4.120 -0.003 0.000 0.308 185 V C -1.555 174.541 176.094 0.003 0.000 1.214 185 V CA -1.615 60.689 62.300 0.006 0.000 1.053 185 V CB 1.579 33.404 31.823 0.004 0.000 1.069 185 V HN -0.068 nan 8.190 nan 0.000 0.441 186 D N 1.814 122.213 120.400 -0.002 0.000 2.502 186 D HA 0.497 5.135 4.640 -0.003 0.000 0.249 186 D C 0.368 176.658 176.300 -0.017 0.000 1.188 186 D CA 1.831 55.826 54.000 -0.009 0.000 0.890 186 D CB 0.777 41.568 40.800 -0.016 0.000 1.140 186 D HN 1.173 nan 8.370 nan 0.000 0.505 187 G N 1.996 110.785 108.800 -0.019 0.000 2.708 187 G HA2 0.596 4.554 3.960 -0.003 0.000 0.289 187 G HA3 0.596 4.554 3.960 -0.003 0.000 0.289 187 G C -2.915 171.964 174.900 -0.036 0.000 1.416 187 G CA -1.120 43.966 45.100 -0.023 0.000 0.829 187 G HN 0.230 nan 8.290 nan 0.000 0.480 188 P HA 0.348 nan 4.420 nan 0.000 0.276 188 P C -0.567 176.728 177.300 -0.009 0.000 1.230 188 P CA -0.044 63.026 63.100 -0.049 0.000 0.776 188 P CB 1.763 33.436 31.700 -0.044 0.000 0.888 189 S N 1.640 117.346 115.700 0.010 0.000 2.592 189 S HA 0.413 4.882 4.470 -0.003 0.000 0.151 189 S C 1.047 175.756 174.600 0.180 0.000 1.280 189 S CA 0.017 58.263 58.200 0.077 0.000 1.187 189 S CB -0.431 62.819 63.200 0.082 0.000 1.471 189 S HN 0.472 nan 8.310 nan 0.000 0.409 190 A N 3.375 126.293 122.820 0.162 0.000 1.986 190 A HA -0.077 4.241 4.320 -0.003 0.000 0.220 190 A C 2.010 179.786 177.584 0.321 0.000 1.171 190 A CA 1.326 53.535 52.037 0.288 0.000 0.640 190 A CB -0.205 18.899 19.000 0.174 0.000 0.811 190 A HN 0.593 nan 8.150 nan 0.000 0.451 191 K N -0.743 119.763 120.400 0.176 0.000 2.361 191 K HA 0.057 4.375 4.320 -0.003 0.000 0.196 191 K C -0.359 176.273 176.600 0.054 0.000 1.039 191 K CA 0.526 56.863 56.287 0.083 0.000 1.001 191 K CB 0.111 32.637 32.500 0.043 0.000 0.795 191 K HN 0.443 nan 8.250 nan 0.000 0.495 192 D N -0.745 119.739 120.400 0.140 0.000 2.381 192 D HA 0.071 4.709 4.640 -0.003 0.000 0.245 192 D C 0.212 176.664 176.300 0.253 0.000 1.297 192 D CA -0.418 53.645 54.000 0.107 0.000 0.931 192 D CB 0.024 40.854 40.800 0.050 0.000 1.334 192 D HN -0.220 nan 8.370 nan 0.000 0.535 193 W N 2.360 123.655 121.300 -0.009 0.000 2.321 193 W HA -0.086 4.573 4.660 -0.003 0.000 0.306 193 W C 2.005 178.523 176.519 -0.002 0.000 1.217 193 W CA 0.668 58.011 57.345 -0.004 0.000 1.257 193 W CB -0.575 28.884 29.460 -0.002 0.000 1.145 193 W HN 0.411 nan 8.180 nan 0.000 0.509 194 R N -0.660 119.974 120.500 0.223 0.000 2.096 194 R HA -0.069 4.269 4.340 -0.003 0.000 0.235 194 R C 2.489 178.845 176.300 0.093 0.000 1.127 194 R CA 1.414 57.592 56.100 0.130 0.000 0.968 194 R CB -1.294 29.057 30.300 0.085 0.000 0.861 194 R HN 0.249 nan 8.270 nan 0.000 0.440 195 G N 0.436 109.287 108.800 0.086 0.000 2.479 195 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.220 195 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.220 195 G C 1.311 176.242 174.900 0.051 0.000 1.115 195 G CA 0.865 45.998 45.100 0.055 0.000 0.757 195 G HN 0.473 nan 8.290 nan 0.000 0.560 196 G N -0.220 108.619 108.800 0.064 0.000 2.985 196 G HA2 0.107 4.066 3.960 -0.003 0.000 0.209 196 G HA3 0.107 4.066 3.960 -0.003 0.000 0.209 196 G C 0.849 175.763 174.900 0.022 0.000 1.165 196 G CA -0.503 44.617 45.100 0.035 0.000 0.776 196 G HN 0.153 nan 8.290 nan 0.000 0.541 197 R N 0.768 121.289 120.500 0.034 0.000 2.594 197 R HA 0.252 4.591 4.340 -0.003 0.000 0.272 197 R C 0.854 177.168 176.300 0.024 0.000 1.074 197 R CA -0.567 55.549 56.100 0.027 0.000 1.105 197 R CB 0.037 30.360 30.300 0.039 0.000 1.008 197 R HN 0.070 nan 8.270 nan 0.000 0.472 198 G N 0.820 109.630 108.800 0.017 0.000 2.097 198 G HA2 0.081 4.039 3.960 -0.003 0.000 0.256 198 G HA3 0.081 4.039 3.960 -0.003 0.000 0.256 198 G C 0.950 175.863 174.900 0.022 0.000 1.082 198 G CA 0.371 45.481 45.100 0.016 0.000 0.956 198 G HN 0.696 nan 8.290 nan 0.000 0.420 199 A N 2.799 125.633 122.820 0.023 0.000 2.119 199 A HA 0.323 4.641 4.320 -0.003 0.000 0.217 199 A C 2.471 180.071 177.584 0.026 0.000 1.153 199 A CA 1.736 53.789 52.037 0.028 0.000 0.692 199 A CB 0.041 19.058 19.000 0.028 0.000 0.799 199 A HN 1.256 nan 8.150 nan 0.000 0.458 200 A N -1.101 121.731 122.820 0.019 0.000 2.218 200 A HA 0.164 4.482 4.320 -0.003 0.000 0.209 200 A C 1.714 179.306 177.584 0.013 0.000 1.168 200 A CA 0.920 52.966 52.037 0.015 0.000 0.804 200 A CB -0.066 18.941 19.000 0.012 0.000 0.834 200 A HN 0.580 nan 8.150 nan 0.000 0.482 201 Q N -0.534 119.274 119.800 0.015 0.000 2.280 201 Q HA 0.215 4.553 4.340 -0.003 0.000 0.244 201 Q C -0.391 175.618 176.000 0.015 0.000 0.847 201 Q CA -0.086 55.724 55.803 0.012 0.000 0.945 201 Q CB 0.601 29.345 28.738 0.010 0.000 1.115 201 Q HN 0.435 nan 8.270 nan 0.000 0.513 202 N N 0.502 119.216 118.700 0.023 0.000 2.362 202 N HA 0.438 5.177 4.740 -0.003 0.000 0.299 202 N C -1.031 174.504 175.510 0.041 0.000 1.170 202 N CA -0.510 52.558 53.050 0.030 0.000 0.825 202 N CB 2.041 40.552 38.487 0.040 0.000 1.299 202 N HN -0.022 nan 8.380 nan 0.000 0.502 203 I N 1.898 122.494 120.570 0.044 0.000 2.312 203 I HA 0.342 4.511 4.170 -0.003 0.000 0.290 203 I C -0.158 176.037 176.117 0.130 0.000 1.008 203 I CA -0.380 60.959 61.300 0.064 0.000 1.226 203 I CB 0.786 38.776 38.000 -0.016 0.000 1.371 203 I HN 0.243 nan 8.210 nan 0.000 0.468 204 I N 8.893 129.562 120.570 0.165 0.000 2.359 204 I HA 0.312 4.480 4.170 -0.003 0.000 0.284 204 I C -2.293 173.925 176.117 0.169 0.000 1.018 204 I CA -2.015 59.374 61.300 0.149 0.000 1.173 204 I CB 1.248 39.301 38.000 0.088 0.000 1.326 204 I HN 0.204 nan 8.210 nan 0.000 0.462 205 P HA 0.058 nan 4.420 nan 0.000 0.266 205 P C -0.418 176.832 177.300 -0.084 0.000 1.195 205 P CA 0.281 63.356 63.100 -0.041 0.000 0.768 205 P CB 0.841 32.531 31.700 -0.016 0.000 0.838 206 S N 1.304 116.897 115.700 -0.178 0.000 2.656 206 S HA 0.616 5.084 4.470 -0.003 0.000 0.273 206 S C -0.731 173.780 174.600 -0.148 0.000 1.168 206 S CA -0.515 57.611 58.200 -0.123 0.000 0.817 206 S CB 0.838 63.982 63.200 -0.092 0.000 1.146 206 S HN 0.249 nan 8.310 nan 0.000 0.475 207 S N 0.652 116.286 115.700 -0.111 0.000 2.730 207 S HA 0.867 5.335 4.470 -0.003 0.000 0.284 207 S C -0.591 173.955 174.600 -0.090 0.000 1.153 207 S CA -0.469 57.670 58.200 -0.102 0.000 0.995 207 S CB 1.572 64.723 63.200 -0.083 0.000 1.058 207 S HN 0.826 nan 8.310 nan 0.000 0.552 208 T N -1.072 113.438 114.554 -0.074 0.000 2.957 208 T HA 0.520 4.869 4.350 -0.003 0.000 0.336 208 T C 0.333 175.006 174.700 -0.045 0.000 1.462 208 T CA -0.133 61.933 62.100 -0.055 0.000 1.073 208 T CB 0.942 69.787 68.868 -0.038 0.000 1.319 208 T HN 0.620 nan 8.240 nan 0.000 0.485 209 G N 1.072 109.850 108.800 -0.036 0.000 3.044 209 G HA2 0.434 4.392 3.960 -0.003 0.000 0.223 209 G HA3 0.434 4.392 3.960 -0.003 0.000 0.223 209 G C 1.611 176.495 174.900 -0.027 0.000 1.123 209 G CA 0.827 45.908 45.100 -0.032 0.000 0.765 209 G HN 1.065 nan 8.290 nan 0.000 0.546 210 A N 1.777 124.583 122.820 -0.023 0.000 1.896 210 A HA -0.022 4.297 4.320 -0.003 0.000 0.220 210 A C 2.792 180.358 177.584 -0.029 0.000 1.206 210 A CA 2.755 54.778 52.037 -0.023 0.000 0.647 210 A CB -0.994 17.995 19.000 -0.019 0.000 0.828 210 A HN 0.909 nan 8.150 nan 0.000 0.455 211 A N -0.885 121.917 122.820 -0.030 0.000 1.940 211 A HA -0.194 4.124 4.320 -0.003 0.000 0.219 211 A C 2.137 179.702 177.584 -0.033 0.000 1.176 211 A CA 1.970 53.989 52.037 -0.032 0.000 0.631 211 A CB -0.429 18.553 19.000 -0.029 0.000 0.814 211 A HN 0.602 nan 8.150 nan 0.000 0.446 212 K N -0.580 119.801 120.400 -0.032 0.000 2.103 212 K HA 0.064 4.383 4.320 -0.003 0.000 0.204 212 K C 2.285 178.865 176.600 -0.033 0.000 1.052 212 K CA 0.847 57.115 56.287 -0.032 0.000 0.945 212 K CB -0.272 32.210 32.500 -0.029 0.000 0.722 212 K HN 0.425 nan 8.250 nan 0.000 0.443 213 A N 1.153 123.955 122.820 -0.031 0.000 1.978 213 A HA -0.128 4.190 4.320 -0.003 0.000 0.220 213 A C 2.238 179.800 177.584 -0.038 0.000 1.170 213 A CA 1.310 53.328 52.037 -0.031 0.000 0.636 213 A CB -0.614 18.373 19.000 -0.022 0.000 0.810 213 A HN 0.078 nan 8.150 nan 0.000 0.448 214 V N -0.247 119.645 119.914 -0.038 0.000 2.720 214 V HA -0.155 3.963 4.120 -0.003 0.000 0.256 214 V C 2.560 178.623 176.094 -0.050 0.000 1.082 214 V CA 1.649 63.923 62.300 -0.042 0.000 1.101 214 V CB -0.985 30.813 31.823 -0.041 0.000 0.693 214 V HN 0.640 nan 8.190 nan 0.000 0.479 215 G N -0.822 107.949 108.800 -0.049 0.000 2.572 215 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.216 215 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.216 215 G C 1.643 176.513 174.900 -0.051 0.000 1.133 215 G CA 0.250 45.319 45.100 -0.053 0.000 0.791 215 G HN 0.460 nan 8.290 nan 0.000 0.538 216 K N -0.368 120.000 120.400 -0.053 0.000 2.242 216 K HA 0.176 4.494 4.320 -0.003 0.000 0.200 216 K C 2.334 178.886 176.600 -0.081 0.000 1.050 216 K CA 0.140 56.390 56.287 -0.063 0.000 0.981 216 K CB 0.311 32.773 32.500 -0.063 0.000 0.795 216 K HN 0.165 nan 8.250 nan 0.000 0.477 217 V N 1.361 121.230 119.914 -0.075 0.000 2.649 217 V HA -0.003 4.115 4.120 -0.003 0.000 0.248 217 V C 1.018 177.082 176.094 -0.051 0.000 1.054 217 V CA 1.032 63.285 62.300 -0.079 0.000 1.073 217 V CB 0.010 31.798 31.823 -0.057 0.000 0.699 217 V HN 0.182 nan 8.190 nan 0.000 0.463 218 I N 0.650 121.193 120.570 -0.044 0.000 2.555 218 I HA 0.236 4.404 4.170 -0.003 0.000 0.275 218 I C -1.834 174.256 176.117 -0.046 0.000 1.082 218 I CA -1.616 59.664 61.300 -0.033 0.000 1.167 218 I CB 1.633 39.611 38.000 -0.035 0.000 1.312 218 I HN 0.093 nan 8.210 nan 0.000 0.493 219 P HA -0.238 nan 4.420 nan 0.000 0.218 219 P C 1.131 178.411 177.300 -0.034 0.000 1.152 219 P CA 1.640 64.722 63.100 -0.030 0.000 0.857 219 P CB 0.250 31.940 31.700 -0.016 0.000 0.787 220 E N -0.911 119.271 120.200 -0.030 0.000 2.204 220 E HA -0.097 4.251 4.350 -0.003 0.000 0.194 220 E C 1.647 178.174 176.600 -0.123 0.000 0.989 220 E CA 0.734 57.112 56.400 -0.036 0.000 0.824 220 E CB -0.453 29.274 29.700 0.046 0.000 0.756 220 E HN 0.324 nan 8.360 nan 0.000 0.477 221 L N 1.094 122.212 121.223 -0.176 0.000 2.591 221 L HA 0.053 4.391 4.340 -0.003 0.000 0.228 221 L C 0.557 177.367 176.870 -0.100 0.000 1.133 221 L CA -0.292 54.434 54.840 -0.189 0.000 0.880 221 L CB -0.337 41.596 42.059 -0.211 0.000 1.033 221 L HN 0.018 nan 8.230 nan 0.000 0.450 222 D N 0.998 121.355 120.400 -0.072 0.000 2.520 222 D HA 0.164 4.802 4.640 -0.003 0.000 0.243 222 D C 1.347 177.623 176.300 -0.039 0.000 1.160 222 D CA 1.373 55.344 54.000 -0.049 0.000 0.877 222 D CB 0.510 41.288 40.800 -0.037 0.000 1.150 222 D HN 0.313 nan 8.370 nan 0.000 0.494 223 G N 3.853 112.632 108.800 -0.035 0.000 2.179 223 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.260 223 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.260 223 G C 0.925 175.811 174.900 -0.023 0.000 0.977 223 G CA 0.530 45.615 45.100 -0.025 0.000 0.641 223 G HN 0.591 nan 8.290 nan 0.000 0.533 224 K N -1.134 119.246 120.400 -0.032 0.000 2.358 224 K HA 0.519 4.837 4.320 -0.003 0.000 0.200 224 K C -0.068 176.520 176.600 -0.020 0.000 1.030 224 K CA -0.093 56.180 56.287 -0.024 0.000 1.097 224 K CB 0.804 33.281 32.500 -0.038 0.000 0.862 224 K HN 0.258 nan 8.250 nan 0.000 0.534 225 L N -0.159 121.049 121.223 -0.026 0.000 2.409 225 L HA 0.476 4.814 4.340 -0.003 0.000 0.262 225 L C -0.691 176.167 176.870 -0.021 0.000 0.992 225 L CA -0.222 54.605 54.840 -0.021 0.000 0.817 225 L CB 2.471 44.511 42.059 -0.032 0.000 1.350 225 L HN -0.114 nan 8.230 nan 0.000 0.411 226 T N 0.916 115.460 114.554 -0.017 0.000 2.775 226 T HA 0.814 5.162 4.350 -0.003 0.000 0.320 226 T C -1.002 173.684 174.700 -0.023 0.000 1.597 226 T CA 0.141 62.228 62.100 -0.022 0.000 1.022 226 T CB 1.394 70.251 68.868 -0.020 0.000 1.485 226 T HN 1.026 nan 8.240 nan 0.000 0.494 227 G N 1.139 109.918 108.800 -0.033 0.000 2.490 227 G HA2 0.686 4.644 3.960 -0.003 0.000 0.308 227 G HA3 0.686 4.644 3.960 -0.003 0.000 0.308 227 G C -1.484 173.376 174.900 -0.066 0.000 1.286 227 G CA -0.242 44.833 45.100 -0.041 0.000 0.825 227 G HN 1.118 nan 8.290 nan 0.000 0.479 228 M N -1.780 117.765 119.600 -0.091 0.000 2.924 228 M HA 0.922 5.400 4.480 -0.003 0.000 0.271 228 M C -0.680 175.513 176.300 -0.179 0.000 1.280 228 M CA -0.872 54.337 55.300 -0.152 0.000 0.813 228 M CB 1.567 34.039 32.600 -0.212 0.000 1.658 228 M HN 1.707 nan 8.290 nan 0.000 0.467 229 A N 0.166 122.828 122.820 -0.263 0.000 2.527 229 A HA 0.940 5.259 4.320 -0.003 0.000 0.293 229 A C -2.051 175.302 177.584 -0.384 0.000 1.117 229 A CA -0.575 51.336 52.037 -0.209 0.000 0.723 229 A CB 1.437 20.394 19.000 -0.071 0.000 1.313 229 A HN 0.677 nan 8.150 nan 0.000 0.411 230 F N 1.148 121.118 119.950 0.034 0.000 2.539 230 F HA 0.503 5.029 4.527 -0.003 0.000 0.328 230 F C 0.316 176.146 175.800 0.049 0.000 1.148 230 F CA -0.572 57.445 58.000 0.028 0.000 0.940 230 F CB 1.877 40.889 39.000 0.019 0.000 1.194 230 F HN 0.388 nan 8.300 nan 0.000 0.438 231 R N 2.987 123.616 120.500 0.216 0.000 2.265 231 R HA 0.597 4.936 4.340 -0.003 0.000 0.314 231 R C -0.584 175.801 176.300 0.141 0.000 1.053 231 R CA -0.481 55.711 56.100 0.152 0.000 0.931 231 R CB 1.123 31.471 30.300 0.079 0.000 1.024 231 R HN 0.506 nan 8.270 nan 0.000 0.457 232 V N 0.649 120.636 119.914 0.122 0.000 2.919 232 V HA 0.572 4.690 4.120 -0.003 0.000 0.316 232 V C -2.271 173.859 176.094 0.060 0.000 1.077 232 V CA -2.690 59.656 62.300 0.077 0.000 0.977 232 V CB 2.273 34.130 31.823 0.057 0.000 1.039 232 V HN 0.441 nan 8.190 nan 0.000 0.441 233 P HA 0.142 nan 4.420 nan 0.000 0.262 233 P C -0.055 177.258 177.300 0.021 0.000 1.647 233 P CA 0.585 63.702 63.100 0.028 0.000 0.865 233 P CB -0.914 30.797 31.700 0.018 0.000 1.834 234 T N -3.725 110.845 114.554 0.027 0.000 2.856 234 T HA 0.401 4.749 4.350 -0.003 0.000 0.283 234 T C -1.874 172.832 174.700 0.009 0.000 1.008 234 T CA -2.458 59.650 62.100 0.013 0.000 0.997 234 T CB 2.205 71.082 68.868 0.015 0.000 0.992 234 T HN -0.163 nan 8.240 nan 0.000 0.454 235 P HA -0.008 nan 4.420 nan 0.000 0.217 235 P C 0.176 177.462 177.300 -0.023 0.000 1.151 235 P CA 0.987 64.075 63.100 -0.019 0.000 0.828 235 P CB 0.093 31.766 31.700 -0.045 0.000 0.788 236 N N -2.294 116.382 118.700 -0.039 0.000 2.823 236 N HA 0.352 5.090 4.740 -0.003 0.000 0.251 236 N C -1.894 173.587 175.510 -0.049 0.000 1.392 236 N CA -0.517 52.509 53.050 -0.040 0.000 0.864 236 N CB 1.319 39.769 38.487 -0.061 0.000 1.481 236 N HN -0.255 nan 8.380 nan 0.000 0.508 237 V N 0.247 120.113 119.914 -0.080 0.000 3.322 237 V HA -0.102 4.016 4.120 -0.003 0.000 0.477 237 V C -0.753 175.221 176.094 -0.200 0.000 0.682 237 V CA 0.386 62.628 62.300 -0.097 0.000 2.020 237 V CB -1.516 30.333 31.823 0.043 0.000 2.473 237 V HN 0.791 nan 8.190 nan 0.000 0.500 238 S N 2.734 118.125 115.700 -0.514 0.000 2.709 238 S HA 0.931 5.399 4.470 -0.003 0.000 0.302 238 S C -0.448 173.873 174.600 -0.464 0.000 1.127 238 S CA -0.319 57.515 58.200 -0.611 0.000 0.905 238 S CB 2.590 65.125 63.200 -1.108 0.000 1.151 238 S HN 1.635 nan 8.310 nan 0.000 0.510 239 V N 1.200 120.950 119.914 -0.274 0.000 2.841 239 V HA 0.648 4.766 4.120 -0.003 0.000 0.310 239 V C -1.424 174.628 176.094 -0.070 0.000 1.090 239 V CA -0.519 61.609 62.300 -0.287 0.000 0.930 239 V CB 1.934 33.237 31.823 -0.866 0.000 1.014 239 V HN 0.683 nan 8.190 nan 0.000 0.425 240 V N 5.208 125.096 119.914 -0.044 0.000 2.439 240 V HA 0.489 4.607 4.120 -0.003 0.000 0.282 240 V C -0.474 175.543 176.094 -0.129 0.000 1.039 240 V CA -0.306 61.974 62.300 -0.033 0.000 0.913 240 V CB 1.696 33.497 31.823 -0.037 0.000 0.983 240 V HN 0.934 nan 8.190 nan 0.000 0.460 241 D N 4.898 125.246 120.400 -0.086 0.000 2.464 241 D HA 0.283 4.921 4.640 -0.003 0.000 0.243 241 D C -1.035 175.228 176.300 -0.062 0.000 1.104 241 D CA -0.415 53.527 54.000 -0.097 0.000 0.883 241 D CB 1.498 42.253 40.800 -0.075 0.000 1.050 241 D HN 0.332 nan 8.370 nan 0.000 0.524 242 L N 3.649 124.834 121.223 -0.063 0.000 2.265 242 L HA 0.466 4.805 4.340 -0.003 0.000 0.289 242 L C -0.565 176.265 176.870 -0.068 0.000 1.033 242 L CA -0.116 54.698 54.840 -0.044 0.000 0.814 242 L CB 1.516 43.566 42.059 -0.015 0.000 1.203 242 L HN 0.171 nan 8.230 nan 0.000 0.423 243 T N 4.926 119.429 114.554 -0.084 0.000 2.753 243 T HA 0.521 4.869 4.350 -0.003 0.000 0.297 243 T C -0.601 174.023 174.700 -0.127 0.000 0.981 243 T CA -0.198 61.797 62.100 -0.174 0.000 0.956 243 T CB 1.054 69.814 68.868 -0.180 0.000 0.936 243 T HN 0.423 nan 8.240 nan 0.000 0.463 244 V N 3.893 123.720 119.914 -0.144 0.000 2.823 244 V HA 0.637 4.755 4.120 -0.003 0.000 0.312 244 V C -0.672 175.458 176.094 0.060 0.000 1.072 244 V CA -1.255 61.038 62.300 -0.012 0.000 0.937 244 V CB 2.183 34.026 31.823 0.034 0.000 1.013 244 V HN 0.778 nan 8.190 nan 0.000 0.430 245 R N 5.404 126.019 120.500 0.192 0.000 2.246 245 R HA 0.577 4.915 4.340 -0.003 0.000 0.332 245 R C -1.239 175.168 176.300 0.178 0.000 0.974 245 R CA -0.525 55.746 56.100 0.286 0.000 0.837 245 R CB 0.876 31.354 30.300 0.297 0.000 1.145 245 R HN 0.719 nan 8.270 nan 0.000 0.467 246 L N 2.556 123.874 121.223 0.160 0.000 2.399 246 L HA 0.366 4.705 4.340 -0.003 0.000 0.266 246 L C 1.633 178.584 176.870 0.135 0.000 1.114 246 L CA -0.393 54.538 54.840 0.151 0.000 0.804 246 L CB 1.441 43.575 42.059 0.124 0.000 1.146 246 L HN 0.839 nan 8.230 nan 0.000 0.451 247 G N 1.090 109.977 108.800 0.145 0.000 2.683 247 G HA2 0.031 3.989 3.960 -0.003 0.000 0.213 247 G HA3 0.031 3.989 3.960 -0.003 0.000 0.213 247 G C 0.494 175.456 174.900 0.103 0.000 1.142 247 G CA 0.065 45.232 45.100 0.112 0.000 0.793 247 G HN 0.503 nan 8.290 nan 0.000 0.534 248 K N 1.456 121.939 120.400 0.138 0.000 2.345 248 K HA 0.303 4.621 4.320 -0.003 0.000 0.255 248 K C -0.710 175.955 176.600 0.109 0.000 0.934 248 K CA -0.473 55.893 56.287 0.131 0.000 0.801 248 K CB 2.217 34.826 32.500 0.182 0.000 1.137 248 K HN 0.184 nan 8.250 nan 0.000 0.424 249 E N 1.909 122.152 120.200 0.072 0.000 2.414 249 E HA 0.063 4.411 4.350 -0.003 0.000 0.263 249 E C -0.007 176.608 176.600 0.025 0.000 1.000 249 E CA -0.050 56.374 56.400 0.040 0.000 0.914 249 E CB 0.256 29.979 29.700 0.037 0.000 0.948 249 E HN 0.654 nan 8.360 nan 0.000 0.444 250 C N 0.319 119.591 119.300 -0.047 0.000 3.311 250 C HA 0.659 5.118 4.460 -0.003 0.000 0.325 250 C C -0.010 174.924 174.990 -0.094 0.000 1.352 250 C CA -0.983 57.972 59.018 -0.105 0.000 1.308 250 C CB 1.040 28.543 27.740 -0.394 0.000 1.619 250 C HN 0.791 nan 8.230 nan 0.000 0.469 251 S N -0.042 115.622 115.700 -0.060 0.000 2.713 251 S HA 0.498 4.966 4.470 -0.003 0.000 0.283 251 S C 0.215 174.816 174.600 0.002 0.000 1.161 251 S CA -0.304 57.898 58.200 0.005 0.000 0.999 251 S CB 0.748 63.970 63.200 0.037 0.000 1.039 251 S HN 1.206 nan 8.310 nan 0.000 0.548 252 Y N 0.793 121.074 120.300 -0.033 0.000 2.373 252 Y HA -0.023 4.525 4.550 -0.003 0.000 0.293 252 Y C 1.564 177.489 175.900 0.041 0.000 1.129 252 Y CA 1.665 59.762 58.100 -0.004 0.000 1.226 252 Y CB -0.449 38.026 38.460 0.025 0.000 1.000 252 Y HN 0.722 nan 8.280 nan 0.000 0.549 253 D N 0.106 120.537 120.400 0.052 0.000 2.144 253 D HA -0.182 4.457 4.640 -0.003 0.000 0.199 253 D C 1.660 177.940 176.300 -0.033 0.000 0.984 253 D CA 1.581 55.591 54.000 0.016 0.000 0.834 253 D CB -0.259 40.577 40.800 0.060 0.000 0.955 253 D HN 0.425 nan 8.370 nan 0.000 0.465 254 D N 0.179 120.567 120.400 -0.021 0.000 2.144 254 D HA -0.099 4.539 4.640 -0.003 0.000 0.199 254 D C 2.284 178.632 176.300 0.081 0.000 0.984 254 D CA 0.462 54.492 54.000 0.050 0.000 0.834 254 D CB -0.103 40.750 40.800 0.088 0.000 0.955 254 D HN 0.315 nan 8.370 nan 0.000 0.465 255 I N 0.740 121.230 120.570 -0.133 0.000 2.286 255 I HA -0.211 3.957 4.170 -0.003 0.000 0.245 255 I C 2.264 178.252 176.117 -0.215 0.000 1.104 255 I CA 0.955 62.170 61.300 -0.142 0.000 1.397 255 I CB -0.064 37.743 38.000 -0.321 0.000 1.072 255 I HN -0.107 nan 8.210 nan 0.000 0.417 256 K N 0.985 121.225 120.400 -0.266 0.000 2.097 256 K HA -0.124 4.194 4.320 -0.003 0.000 0.206 256 K C 2.249 178.786 176.600 -0.105 0.000 1.049 256 K CA 1.489 57.724 56.287 -0.086 0.000 0.933 256 K CB -0.246 32.299 32.500 0.074 0.000 0.717 256 K HN 0.298 nan 8.250 nan 0.000 0.442 257 A N 1.345 124.107 122.820 -0.097 0.000 1.898 257 A HA -0.076 4.243 4.320 -0.003 0.000 0.216 257 A C 2.348 179.850 177.584 -0.136 0.000 1.181 257 A CA 1.710 53.676 52.037 -0.119 0.000 0.620 257 A CB -0.647 18.321 19.000 -0.053 0.000 0.819 257 A HN 0.320 nan 8.150 nan 0.000 0.442 258 A N -0.919 121.852 122.820 -0.080 0.000 1.933 258 A HA -0.083 4.235 4.320 -0.003 0.000 0.218 258 A C 2.186 179.675 177.584 -0.159 0.000 1.175 258 A CA 1.839 53.816 52.037 -0.100 0.000 0.628 258 A CB -0.433 18.544 19.000 -0.038 0.000 0.814 258 A HN 0.433 nan 8.150 nan 0.000 0.444 259 M N -0.482 118.978 119.600 -0.234 0.000 2.098 259 M HA -0.079 4.400 4.480 -0.003 0.000 0.262 259 M C 2.161 178.342 176.300 -0.199 0.000 1.072 259 M CA 1.831 56.964 55.300 -0.278 0.000 1.133 259 M CB -1.177 31.034 32.600 -0.649 0.000 1.344 259 M HN 0.507 nan 8.290 nan 0.000 0.414 260 K N -0.227 119.927 120.400 -0.410 0.000 2.044 260 K HA -0.164 4.154 4.320 -0.003 0.000 0.210 260 K C 1.889 178.321 176.600 -0.280 0.000 1.049 260 K CA 1.984 57.900 56.287 -0.618 0.000 0.927 260 K CB -0.023 31.902 32.500 -0.960 0.000 0.713 260 K HN 0.260 nan 8.250 nan 0.000 0.443 261 T N 0.693 115.115 114.554 -0.220 0.000 2.652 261 T HA -0.179 4.169 4.350 -0.003 0.000 0.267 261 T C 1.843 176.482 174.700 -0.101 0.000 1.039 261 T CA 1.587 63.603 62.100 -0.140 0.000 1.153 261 T CB -0.378 68.416 68.868 -0.123 0.000 0.863 261 T HN 0.445 nan 8.240 nan 0.000 0.428 262 A N 1.778 124.539 122.820 -0.097 0.000 1.940 262 A HA -0.122 4.196 4.320 -0.003 0.000 0.219 262 A C 2.476 180.039 177.584 -0.035 0.000 1.176 262 A CA 2.187 54.186 52.037 -0.064 0.000 0.631 262 A CB -0.830 18.131 19.000 -0.064 0.000 0.814 262 A HN 0.625 nan 8.150 nan 0.000 0.446 263 S N -0.689 114.995 115.700 -0.027 0.000 2.555 263 S HA -0.013 4.455 4.470 -0.003 0.000 0.230 263 S C 1.153 175.757 174.600 0.007 0.000 0.978 263 S CA 1.048 59.259 58.200 0.018 0.000 0.934 263 S CB -0.184 63.063 63.200 0.079 0.000 0.766 263 S HN 0.709 nan 8.310 nan 0.000 0.533 264 E N 0.320 120.505 120.200 -0.024 0.000 2.447 264 E HA 0.254 4.602 4.350 -0.003 0.000 0.204 264 E C 1.426 178.015 176.600 -0.019 0.000 0.977 264 E CA 0.317 56.704 56.400 -0.021 0.000 0.950 264 E CB 0.496 30.171 29.700 -0.040 0.000 0.975 264 E HN 0.596 nan 8.360 nan 0.000 0.496 265 G N 1.751 110.536 108.800 -0.025 0.000 2.887 265 G HA2 0.047 4.005 3.960 -0.003 0.000 0.210 265 G HA3 0.047 4.005 3.960 -0.003 0.000 0.210 265 G C -1.416 173.473 174.900 -0.018 0.000 1.964 265 G CA -0.186 44.901 45.100 -0.023 0.000 0.738 265 G HN -0.068 nan 8.290 nan 0.000 0.790 266 P HA -0.053 nan 4.420 nan 0.000 0.216 266 P C 1.143 178.435 177.300 -0.014 0.000 1.150 266 P CA 1.224 64.312 63.100 -0.019 0.000 0.843 266 P CB 0.135 31.820 31.700 -0.025 0.000 0.787 267 L N -0.509 120.708 121.223 -0.011 0.000 2.965 267 L HA 0.184 4.522 4.340 -0.003 0.000 0.254 267 L C 1.097 177.975 176.870 0.013 0.000 1.220 267 L CA -0.534 54.305 54.840 -0.000 0.000 1.023 267 L CB -0.340 41.721 42.059 0.003 0.000 1.355 267 L HN 0.046 nan 8.230 nan 0.000 0.545 268 Q N -0.046 119.760 119.800 0.010 0.000 2.337 268 Q HA 0.334 4.672 4.340 -0.003 0.000 0.270 268 Q C 1.023 177.038 176.000 0.026 0.000 1.002 268 Q CA 0.601 56.417 55.803 0.022 0.000 0.888 268 Q CB 0.763 29.510 28.738 0.015 0.000 1.222 268 Q HN 0.263 nan 8.270 nan 0.000 0.400 269 G N 1.386 110.211 108.800 0.042 0.000 2.253 269 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.251 269 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.251 269 G C 0.501 175.428 174.900 0.046 0.000 0.998 269 G CA 0.254 45.380 45.100 0.044 0.000 0.621 269 G HN 0.548 nan 8.290 nan 0.000 0.524 270 V N -0.210 119.728 119.914 0.040 0.000 2.743 270 V HA 0.510 4.628 4.120 -0.003 0.000 0.237 270 V C 0.895 177.025 176.094 0.059 0.000 1.113 270 V CA 1.373 63.696 62.300 0.038 0.000 1.141 270 V CB 0.443 32.276 31.823 0.016 0.000 0.873 270 V HN 0.432 nan 8.190 nan 0.000 0.486 271 L N 1.245 122.505 121.223 0.063 0.000 2.287 271 L HA 0.812 5.150 4.340 -0.003 0.000 0.287 271 L C 0.176 177.120 176.870 0.124 0.000 1.022 271 L CA 0.071 54.964 54.840 0.089 0.000 0.814 271 L CB 0.765 42.867 42.059 0.072 0.000 1.217 271 L HN 0.141 nan 8.230 nan 0.000 0.420 272 G N 3.229 112.126 108.800 0.161 0.000 2.488 272 G HA2 0.434 4.392 3.960 -0.003 0.000 0.318 272 G HA3 0.434 4.392 3.960 -0.003 0.000 0.318 272 G C -2.048 173.029 174.900 0.295 0.000 1.188 272 G CA -0.350 44.874 45.100 0.206 0.000 0.944 272 G HN 0.627 nan 8.290 nan 0.000 0.495 273 Y N -0.335 120.072 120.300 0.178 0.000 2.421 273 Y HA 0.633 5.181 4.550 -0.003 0.000 0.339 273 Y C -0.374 175.662 175.900 0.227 0.000 0.996 273 Y CA -0.715 57.521 58.100 0.227 0.000 1.046 273 Y CB 2.493 41.033 38.460 0.134 0.000 1.226 273 Y HN 0.765 nan 8.280 nan 0.000 0.445 274 T N 3.908 118.319 114.554 -0.239 0.000 2.900 274 T HA 0.401 4.750 4.350 -0.003 0.000 0.303 274 T C -0.625 173.946 174.700 -0.214 0.000 1.142 274 T CA -0.432 61.620 62.100 -0.080 0.000 1.007 274 T CB 1.678 70.610 68.868 0.107 0.000 1.156 274 T HN 0.855 nan 8.240 nan 0.000 0.490 275 E N 1.153 121.336 120.200 -0.028 0.000 2.714 275 E HA 0.186 4.534 4.350 -0.003 0.000 0.219 275 E C -0.794 175.830 176.600 0.040 0.000 0.979 275 E CA -0.387 56.024 56.400 0.018 0.000 1.092 275 E CB 0.616 30.386 29.700 0.116 0.000 1.049 275 E HN 0.536 nan 8.360 nan 0.000 0.487 276 D N 1.062 121.479 120.400 0.028 0.000 2.348 276 D HA 0.070 4.708 4.640 -0.003 0.000 0.249 276 D C -0.089 176.215 176.300 0.006 0.000 1.110 276 D CA -0.074 53.931 54.000 0.009 0.000 0.967 276 D CB 0.738 41.526 40.800 -0.021 0.000 1.139 276 D HN -0.107 nan 8.370 nan 0.000 0.466 277 D N 1.092 121.486 120.400 -0.011 0.000 2.688 277 D HA 0.080 4.718 4.640 -0.003 0.000 0.228 277 D C 0.222 176.494 176.300 -0.047 0.000 1.116 277 D CA -0.070 53.926 54.000 -0.007 0.000 1.023 277 D CB -0.073 40.721 40.800 -0.010 0.000 1.100 277 D HN 0.101 nan 8.370 nan 0.000 0.487 278 V N -0.917 118.961 119.914 -0.059 0.000 3.083 278 V HA 0.615 4.733 4.120 -0.003 0.000 0.306 278 V C 0.573 176.541 176.094 -0.211 0.000 1.077 278 V CA -0.693 61.485 62.300 -0.202 0.000 1.073 278 V CB 1.487 33.125 31.823 -0.308 0.000 1.081 278 V HN 0.113 nan 8.190 nan 0.000 0.474 279 V N -0.373 119.309 119.914 -0.387 0.000 3.141 279 V HA 0.631 4.749 4.120 -0.003 0.000 0.312 279 V C 1.339 177.073 176.094 -0.599 0.000 1.157 279 V CA 0.048 62.141 62.300 -0.345 0.000 1.041 279 V CB 0.916 32.647 31.823 -0.155 0.000 1.071 279 V HN 1.349 nan 8.190 nan 0.000 0.441 280 S N -0.219 115.227 115.700 -0.424 0.000 2.380 280 S HA -0.251 4.217 4.470 -0.003 0.000 0.229 280 S C 1.657 176.155 174.600 -0.170 0.000 1.043 280 S CA 2.165 60.227 58.200 -0.230 0.000 1.038 280 S CB -1.338 61.943 63.200 0.135 0.000 0.872 280 S HN 0.986 nan 8.310 nan 0.000 0.456 281 C N 2.126 121.316 119.300 -0.183 0.000 2.419 281 C HA -0.001 4.457 4.460 -0.003 0.000 0.283 281 C C 2.035 176.861 174.990 -0.274 0.000 1.373 281 C CA 0.598 59.508 59.018 -0.181 0.000 1.781 281 C CB -1.500 26.148 27.740 -0.155 0.000 1.886 281 C HN 0.577 nan 8.230 nan 0.000 0.520 282 D N -0.109 120.011 120.400 -0.467 0.000 2.378 282 D HA -0.008 4.630 4.640 -0.003 0.000 0.227 282 D C 0.898 176.673 176.300 -0.874 0.000 1.012 282 D CA 0.879 54.469 54.000 -0.683 0.000 0.905 282 D CB -0.120 40.149 40.800 -0.886 0.000 0.895 282 D HN 0.474 nan 8.370 nan 0.000 0.532 283 F N -0.009 119.800 119.950 -0.235 0.000 2.688 283 F HA 0.144 4.669 4.527 -0.003 0.000 0.310 283 F C 0.799 176.544 175.800 -0.092 0.000 1.098 283 F CA -0.337 57.574 58.000 -0.149 0.000 1.228 283 F CB 0.086 39.003 39.000 -0.138 0.000 1.042 283 F HN -0.377 nan 8.300 nan 0.000 0.557 284 T N 0.653 115.194 114.554 -0.021 0.000 2.817 284 T HA 0.388 4.736 4.350 -0.003 0.000 0.295 284 T C 1.175 175.799 174.700 -0.126 0.000 0.958 284 T CA 1.010 63.084 62.100 -0.043 0.000 1.157 284 T CB 0.384 69.183 68.868 -0.115 0.000 0.898 284 T HN 0.615 nan 8.240 nan 0.000 0.536 285 G N 3.327 111.991 108.800 -0.227 0.000 2.157 285 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.239 285 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.239 285 G C -0.036 174.650 174.900 -0.357 0.000 0.982 285 G CA -0.161 44.470 45.100 -0.782 0.000 0.650 285 G HN 0.748 nan 8.290 nan 0.000 0.527 286 D N 0.148 120.560 120.400 0.021 0.000 2.389 286 D HA 0.206 4.844 4.640 -0.003 0.000 0.247 286 D C 1.184 177.680 176.300 0.326 0.000 1.128 286 D CA -0.384 53.729 54.000 0.189 0.000 0.884 286 D CB 0.428 41.401 40.800 0.288 0.000 1.194 286 D HN 0.075 nan 8.370 nan 0.000 0.441 287 N N 2.530 121.397 118.700 0.278 0.000 2.354 287 N HA -0.047 4.691 4.740 -0.003 0.000 0.179 287 N C 0.189 175.801 175.510 0.171 0.000 1.021 287 N CA 0.443 53.639 53.050 0.243 0.000 0.887 287 N CB 0.133 38.721 38.487 0.168 0.000 0.974 287 N HN 0.337 nan 8.380 nan 0.000 0.437 288 R N 0.146 120.747 120.500 0.168 0.000 2.694 288 R HA 0.164 4.503 4.340 -0.003 0.000 0.268 288 R C 1.438 177.823 176.300 0.141 0.000 1.061 288 R CA 0.037 56.219 56.100 0.135 0.000 1.133 288 R CB 0.326 30.708 30.300 0.137 0.000 1.020 288 R HN -0.039 nan 8.270 nan 0.000 0.475 289 S N -0.473 115.289 115.700 0.103 0.000 2.446 289 S HA -0.008 4.460 4.470 -0.003 0.000 0.225 289 S C 0.411 175.061 174.600 0.084 0.000 1.016 289 S CA 0.615 58.873 58.200 0.096 0.000 0.943 289 S CB 0.247 63.476 63.200 0.048 0.000 0.786 289 S HN 0.559 nan 8.310 nan 0.000 0.508 290 S N 0.334 116.083 115.700 0.083 0.000 2.626 290 S HA 0.555 5.023 4.470 -0.003 0.000 0.275 290 S C -1.795 172.866 174.600 0.101 0.000 1.175 290 S CA -0.711 57.533 58.200 0.073 0.000 0.982 290 S CB 0.395 63.616 63.200 0.034 0.000 1.093 290 S HN 0.084 nan 8.310 nan 0.000 0.472 291 I N 5.226 125.839 120.570 0.073 0.000 2.359 291 I HA 0.389 4.557 4.170 -0.003 0.000 0.284 291 I C -0.277 175.934 176.117 0.156 0.000 1.018 291 I CA -0.373 60.980 61.300 0.088 0.000 1.173 291 I CB 0.875 38.810 38.000 -0.108 0.000 1.326 291 I HN 0.665 nan 8.210 nan 0.000 0.462 292 F N 5.959 125.944 119.950 0.057 0.000 2.541 292 F HA 0.102 4.627 4.527 -0.003 0.000 0.378 292 F C 0.751 176.552 175.800 0.002 0.000 1.068 292 F CA 0.161 58.179 58.000 0.030 0.000 1.199 292 F CB 0.335 39.368 39.000 0.055 0.000 1.091 292 F HN 0.456 nan 8.300 nan 0.000 0.555 293 D N 6.046 126.191 120.400 -0.425 0.000 2.456 293 D HA 0.262 4.900 4.640 -0.003 0.000 0.219 293 D C 0.778 176.788 176.300 -0.483 0.000 1.126 293 D CA 0.216 54.090 54.000 -0.209 0.000 0.890 293 D CB 1.327 42.196 40.800 0.114 0.000 1.025 293 D HN 0.718 nan 8.370 nan 0.000 0.511 294 A N 5.351 127.994 122.820 -0.295 0.000 1.865 294 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 294 A C 2.040 179.692 177.584 0.113 0.000 1.191 294 A CA 1.106 53.147 52.037 0.006 0.000 0.623 294 A CB -0.182 18.883 19.000 0.108 0.000 0.826 294 A HN 0.493 nan 8.150 nan 0.000 0.444 295 K N -0.177 120.254 120.400 0.051 0.000 2.152 295 K HA -0.087 4.232 4.320 -0.003 0.000 0.206 295 K C 2.150 178.742 176.600 -0.013 0.000 1.048 295 K CA 1.268 57.583 56.287 0.046 0.000 0.933 295 K CB -0.579 31.946 32.500 0.041 0.000 0.721 295 K HN 0.488 nan 8.250 nan 0.000 0.447 296 A N 1.553 124.348 122.820 -0.040 0.000 2.014 296 A HA 0.051 4.369 4.320 -0.003 0.000 0.218 296 A C 1.448 178.946 177.584 -0.144 0.000 1.163 296 A CA 0.986 52.976 52.037 -0.079 0.000 0.652 296 A CB -0.673 18.283 19.000 -0.073 0.000 0.808 296 A HN 0.305 nan 8.150 nan 0.000 0.449 297 G N -0.166 108.545 108.800 -0.148 0.000 2.614 297 G HA2 0.427 4.386 3.960 -0.003 0.000 0.239 297 G HA3 0.427 4.386 3.960 -0.003 0.000 0.239 297 G C -0.061 174.580 174.900 -0.430 0.000 1.240 297 G CA 0.428 45.422 45.100 -0.177 0.000 0.842 297 G HN 0.963 nan 8.290 nan 0.000 0.584 298 I N -2.268 118.069 120.570 -0.387 0.000 2.802 298 I HA 0.631 4.799 4.170 -0.003 0.000 0.298 298 I C -1.089 174.852 176.117 -0.294 0.000 1.176 298 I CA -1.179 59.887 61.300 -0.389 0.000 1.025 298 I CB 2.512 40.379 38.000 -0.221 0.000 1.243 298 I HN 0.498 nan 8.210 nan 0.000 0.424 299 Q N 2.980 122.636 119.800 -0.240 0.000 2.340 299 Q HA 0.404 4.743 4.340 -0.003 0.000 0.268 299 Q C -0.873 175.106 176.000 -0.034 0.000 1.031 299 Q CA -0.753 54.995 55.803 -0.092 0.000 0.804 299 Q CB 2.766 31.498 28.738 -0.011 0.000 1.286 299 Q HN 0.860 nan 8.270 nan 0.000 0.448 300 L N 3.135 124.374 121.223 0.026 0.000 2.121 300 L HA 0.260 4.598 4.340 -0.003 0.000 0.200 300 L C 0.399 177.330 176.870 0.101 0.000 1.077 300 L CA 1.586 56.483 54.840 0.095 0.000 0.766 300 L CB 0.210 42.416 42.059 0.246 0.000 0.931 300 L HN 0.752 nan 8.230 nan 0.000 0.452 301 S N -2.451 113.334 115.700 0.142 0.000 2.811 301 S HA 0.336 4.804 4.470 -0.003 0.000 0.311 301 S C 0.567 175.218 174.600 0.086 0.000 1.152 301 S CA -0.681 57.580 58.200 0.101 0.000 0.864 301 S CB 1.091 64.351 63.200 0.101 0.000 1.226 301 S HN 0.124 nan 8.310 nan 0.000 0.541 302 K N 0.402 120.837 120.400 0.059 0.000 2.442 302 K HA 0.029 4.347 4.320 -0.003 0.000 0.198 302 K C 0.849 177.470 176.600 0.035 0.000 1.042 302 K CA 1.407 57.715 56.287 0.036 0.000 0.958 302 K CB -0.311 32.205 32.500 0.027 0.000 0.766 302 K HN 0.830 nan 8.250 nan 0.000 0.474 303 T N -2.967 111.637 114.554 0.083 0.000 3.144 303 T HA 0.193 4.541 4.350 -0.003 0.000 0.290 303 T C -0.404 174.427 174.700 0.219 0.000 0.966 303 T CA -0.561 61.601 62.100 0.105 0.000 0.907 303 T CB 0.011 68.934 68.868 0.091 0.000 1.152 303 T HN -0.072 nan 8.240 nan 0.000 0.532 304 F N 1.951 121.902 119.950 0.002 0.000 2.553 304 F HA 0.746 5.272 4.527 -0.003 0.000 0.335 304 F C -1.153 174.654 175.800 0.011 0.000 1.148 304 F CA -1.752 56.253 58.000 0.009 0.000 0.963 304 F CB 1.756 40.759 39.000 0.006 0.000 1.217 304 F HN 0.044 nan 8.300 nan 0.000 0.441 305 V N 6.159 125.948 119.914 -0.208 0.000 3.049 305 V HA 0.553 4.671 4.120 -0.003 0.000 0.309 305 V C -1.623 174.333 176.094 -0.230 0.000 1.148 305 V CA -0.770 61.431 62.300 -0.165 0.000 0.990 305 V CB 2.296 34.129 31.823 0.017 0.000 1.039 305 V HN 0.704 nan 8.190 nan 0.000 0.430 306 K N 4.348 124.643 120.400 -0.174 0.000 2.307 306 K HA 0.732 5.051 4.320 -0.003 0.000 0.263 306 K C -1.703 174.866 176.600 -0.052 0.000 0.973 306 K CA -0.461 55.734 56.287 -0.152 0.000 0.846 306 K CB 1.811 34.203 32.500 -0.182 0.000 1.100 306 K HN 0.572 nan 8.250 nan 0.000 0.438 307 V N 4.291 124.195 119.914 -0.017 0.000 2.547 307 V HA 0.418 4.536 4.120 -0.003 0.000 0.299 307 V C -0.626 175.403 176.094 -0.108 0.000 1.040 307 V CA -0.815 61.498 62.300 0.023 0.000 0.913 307 V CB 1.912 33.838 31.823 0.172 0.000 0.992 307 V HN 0.544 nan 8.190 nan 0.000 0.449 308 V N 3.348 123.110 119.914 -0.254 0.000 2.531 308 V HA 0.615 4.733 4.120 -0.003 0.000 0.301 308 V C -0.265 175.578 176.094 -0.418 0.000 1.034 308 V CA -0.213 61.882 62.300 -0.342 0.000 0.865 308 V CB 1.935 33.533 31.823 -0.375 0.000 0.995 308 V HN 0.849 nan 8.190 nan 0.000 0.424 309 S N 4.064 119.558 115.700 -0.343 0.000 2.571 309 S HA 0.689 5.157 4.470 -0.003 0.000 0.284 309 S C -1.297 173.152 174.600 -0.252 0.000 1.128 309 S CA -0.548 57.516 58.200 -0.227 0.000 0.970 309 S CB 0.845 64.033 63.200 -0.020 0.000 1.039 309 S HN 0.528 nan 8.310 nan 0.000 0.485 310 W N 3.484 124.679 121.300 -0.176 0.000 2.298 310 W HA 0.664 5.322 4.660 -0.003 0.000 0.358 310 W C -0.377 176.120 176.519 -0.038 0.000 1.241 310 W CA -0.287 56.908 57.345 -0.249 0.000 1.385 310 W CB 0.543 29.474 29.460 -0.883 0.000 1.225 310 W HN 0.699 nan 8.180 nan 0.000 0.654 311 Y N -1.130 119.189 120.300 0.031 0.000 2.393 311 Y HA 0.179 4.727 4.550 -0.003 0.000 0.320 311 Y C -1.236 174.719 175.900 0.091 0.000 1.241 311 Y CA -1.511 56.609 58.100 0.033 0.000 1.122 311 Y CB 0.565 39.043 38.460 0.030 0.000 1.322 311 Y HN 0.318 nan 8.280 nan 0.000 0.441 312 D N 4.487 125.007 120.400 0.199 0.000 2.453 312 D HA 0.038 4.676 4.640 -0.003 0.000 0.223 312 D C 0.806 177.230 176.300 0.207 0.000 1.183 312 D CA 0.111 54.211 54.000 0.165 0.000 0.933 312 D CB 0.380 41.340 40.800 0.266 0.000 1.038 312 D HN 0.802 nan 8.370 nan 0.000 0.513 313 N N 3.146 121.875 118.700 0.047 0.000 2.247 313 N HA -0.249 4.489 4.740 -0.003 0.000 0.189 313 N C 0.786 176.419 175.510 0.205 0.000 1.009 313 N CA 1.251 54.395 53.050 0.158 0.000 0.872 313 N CB 0.064 38.524 38.487 -0.045 0.000 0.980 313 N HN 0.567 nan 8.380 nan 0.000 0.436 314 E N -0.240 120.095 120.200 0.227 0.000 2.057 314 E HA 0.049 4.397 4.350 -0.003 0.000 0.191 314 E C 1.637 178.382 176.600 0.241 0.000 0.959 314 E CA 0.214 56.758 56.400 0.241 0.000 0.828 314 E CB -0.272 29.621 29.700 0.322 0.000 0.800 314 E HN 0.169 nan 8.360 nan 0.000 0.460 315 F N 1.594 121.589 119.950 0.074 0.000 2.051 315 F HA -0.138 4.387 4.527 -0.003 0.000 0.296 315 F C 2.321 178.157 175.800 0.061 0.000 1.122 315 F CA 1.881 59.865 58.000 -0.027 0.000 1.201 315 F CB -0.484 38.469 39.000 -0.078 0.000 0.978 315 F HN 0.060 nan 8.300 nan 0.000 0.472 316 G N -1.586 107.398 108.800 0.307 0.000 2.440 316 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.218 316 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.218 316 G C 1.511 176.495 174.900 0.139 0.000 1.154 316 G CA 1.026 46.254 45.100 0.213 0.000 0.767 316 G HN 0.487 nan 8.290 nan 0.000 0.552 317 Y N 2.059 122.401 120.300 0.069 0.000 2.181 317 Y HA -0.144 4.404 4.550 -0.003 0.000 0.288 317 Y C 3.130 179.013 175.900 -0.028 0.000 1.146 317 Y CA 1.768 59.890 58.100 0.037 0.000 1.164 317 Y CB -0.190 38.312 38.460 0.070 0.000 0.982 317 Y HN 0.234 nan 8.280 nan 0.000 0.515 318 S N -0.042 115.664 115.700 0.011 0.000 2.359 318 S HA -0.298 4.170 4.470 -0.003 0.000 0.224 318 S C 1.862 176.330 174.600 -0.221 0.000 1.035 318 S CA 1.582 59.701 58.200 -0.134 0.000 1.018 318 S CB -0.445 62.622 63.200 -0.221 0.000 0.876 318 S HN 0.475 nan 8.310 nan 0.000 0.448 319 Q N 0.800 120.458 119.800 -0.236 0.000 2.096 319 Q HA -0.026 4.312 4.340 -0.003 0.000 0.204 319 Q C 2.236 178.138 176.000 -0.162 0.000 0.982 319 Q CA 1.252 56.941 55.803 -0.190 0.000 0.850 319 Q CB -0.047 28.613 28.738 -0.129 0.000 0.901 319 Q HN 0.155 nan 8.270 nan 0.000 0.422 320 R N -0.697 119.692 120.500 -0.184 0.000 2.148 320 R HA -0.034 4.304 4.340 -0.003 0.000 0.227 320 R C 2.144 178.284 176.300 -0.266 0.000 1.103 320 R CA 0.692 56.667 56.100 -0.209 0.000 0.983 320 R CB -0.860 29.304 30.300 -0.226 0.000 0.874 320 R HN 0.212 nan 8.270 nan 0.000 0.451 321 V N 1.481 121.195 119.914 -0.334 0.000 2.295 321 V HA -0.219 3.900 4.120 -0.003 0.000 0.246 321 V C 2.363 178.345 176.094 -0.188 0.000 1.049 321 V CA 1.407 63.539 62.300 -0.281 0.000 1.024 321 V CB -0.347 31.327 31.823 -0.249 0.000 0.648 321 V HN 0.109 nan 8.190 nan 0.000 0.447 322 I N 0.173 120.644 120.570 -0.164 0.000 2.226 322 I HA -0.194 3.974 4.170 -0.003 0.000 0.245 322 I C 2.302 178.336 176.117 -0.138 0.000 1.100 322 I CA 1.601 62.819 61.300 -0.137 0.000 1.374 322 I CB -1.404 36.527 38.000 -0.116 0.000 1.057 322 I HN 0.339 nan 8.210 nan 0.000 0.413 323 D N 0.762 121.083 120.400 -0.132 0.000 2.123 323 D HA -0.189 4.449 4.640 -0.003 0.000 0.196 323 D C 2.175 178.401 176.300 -0.123 0.000 0.992 323 D CA 0.981 54.913 54.000 -0.113 0.000 0.833 323 D CB -0.302 40.437 40.800 -0.102 0.000 0.954 323 D HN 0.204 nan 8.370 nan 0.000 0.455 324 L N 0.567 121.696 121.223 -0.155 0.000 2.093 324 L HA -0.047 4.291 4.340 -0.003 0.000 0.208 324 L C 2.047 178.791 176.870 -0.211 0.000 1.085 324 L CA 1.223 55.954 54.840 -0.182 0.000 0.755 324 L CB -0.322 41.626 42.059 -0.187 0.000 0.904 324 L HN -0.001 nan 8.230 nan 0.000 0.435 325 I N -0.738 119.710 120.570 -0.203 0.000 2.252 325 I HA -0.279 3.889 4.170 -0.003 0.000 0.245 325 I C 2.358 178.295 176.117 -0.299 0.000 1.102 325 I CA 1.171 62.316 61.300 -0.258 0.000 1.385 325 I CB -0.357 37.501 38.000 -0.236 0.000 1.064 325 I HN 0.220 nan 8.210 nan 0.000 0.414 326 K N -0.278 119.995 120.400 -0.211 0.000 2.147 326 K HA -0.254 4.064 4.320 -0.003 0.000 0.205 326 K C 2.117 178.625 176.600 -0.153 0.000 1.049 326 K CA 1.545 57.725 56.287 -0.179 0.000 0.936 326 K CB -0.297 32.134 32.500 -0.115 0.000 0.722 326 K HN 0.365 nan 8.250 nan 0.000 0.446 327 H N 0.647 119.584 119.070 -0.222 0.000 2.363 327 H HA 0.055 4.609 4.556 -0.003 0.000 0.301 327 H C 1.960 177.144 175.328 -0.240 0.000 1.074 327 H CA 1.555 57.481 56.048 -0.203 0.000 1.354 327 H CB 0.092 29.721 29.762 -0.222 0.000 1.397 327 H HN 0.020 nan 8.280 nan 0.000 0.516 328 M N 0.046 119.397 119.600 -0.415 0.000 2.086 328 M HA -0.205 4.273 4.480 -0.003 0.000 0.261 328 M C 2.261 178.438 176.300 -0.205 0.000 1.067 328 M CA 1.894 56.904 55.300 -0.483 0.000 1.116 328 M CB -0.174 32.152 32.600 -0.457 0.000 1.348 328 M HN 0.437 nan 8.290 nan 0.000 0.407 329 Q N -0.104 119.516 119.800 -0.300 0.000 2.167 329 Q HA -0.176 4.162 4.340 -0.003 0.000 0.202 329 Q C 1.997 177.913 176.000 -0.141 0.000 0.970 329 Q CA 1.093 56.746 55.803 -0.250 0.000 0.855 329 Q CB -0.223 28.264 28.738 -0.417 0.000 0.911 329 Q HN 0.477 nan 8.270 nan 0.000 0.438 330 K N 0.556 120.850 120.400 -0.176 0.000 2.155 330 K HA -0.079 4.240 4.320 -0.003 0.000 0.203 330 K C 1.767 178.297 176.600 -0.118 0.000 1.052 330 K CA 0.720 56.926 56.287 -0.135 0.000 0.948 330 K CB 0.314 32.728 32.500 -0.144 0.000 0.728 330 K HN 0.009 nan 8.250 nan 0.000 0.448 331 V N 1.257 121.083 119.914 -0.147 0.000 2.599 331 V HA -0.127 3.992 4.120 -0.003 0.000 0.245 331 V C 1.430 177.538 176.094 0.023 0.000 1.046 331 V CA 1.504 63.766 62.300 -0.062 0.000 1.065 331 V CB -0.166 31.644 31.823 -0.021 0.000 0.703 331 V HN 0.277 nan 8.190 nan 0.000 0.464 332 D N 0.254 120.701 120.400 0.079 0.000 2.144 332 D HA -0.056 4.583 4.640 -0.003 0.000 0.200 332 D C 1.220 177.559 176.300 0.065 0.000 0.978 332 D CA 1.078 55.147 54.000 0.115 0.000 0.833 332 D CB -0.018 40.920 40.800 0.230 0.000 0.961 332 D HN 0.313 nan 8.370 nan 0.000 0.470 333 S N 0.209 115.930 115.700 0.035 0.000 2.790 333 S HA 0.670 5.138 4.470 -0.003 0.000 0.202 333 S C -0.232 174.366 174.600 -0.003 0.000 1.383 333 S CA -0.477 57.735 58.200 0.019 0.000 1.026 333 S CB 0.823 64.031 63.200 0.013 0.000 1.253 333 S HN 0.304 nan 8.310 nan 0.000 0.489 334 A N 0.000 122.819 122.820 -0.002 0.000 2.254 334 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 334 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 334 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486