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 2gg7_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISIKTPEDI EKMRVAGRLA AEVLEMIEPY VKPGVSTGEL DRICNDYIVN DATA SEQUENCE EQHAVSACLG YHGYPKSVCI SINEVVCHGI PDDAKLLKDG DIVNIDVTVI DATA SEQUENCE KDGFHGDTSK MFIVGKPTIM GERLCRITQE SLYLALRMVK PGINLREIGA DATA SEQUENCE AIQKFVEAEG FSVVREYCGH GIGRGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS HDE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 I N 1.386 121.974 120.570 0.031 0.000 2.371 3 I HA 0.304 4.651 4.170 0.295 0.000 0.290 3 I C 1.057 177.208 176.117 0.056 0.000 1.028 3 I CA -0.345 60.982 61.300 0.046 0.000 1.345 3 I CB 1.795 39.819 38.000 0.041 0.000 1.407 3 I HN 0.423 nan 8.210 nan 0.000 0.501 4 S N 6.973 122.716 115.700 0.072 0.000 2.549 4 S HA 0.344 4.991 4.470 0.295 0.000 0.279 4 S C -0.167 174.483 174.600 0.083 0.000 1.321 4 S CA -0.628 57.618 58.200 0.077 0.000 1.054 4 S CB 0.279 63.535 63.200 0.093 0.000 0.899 4 S HN 0.339 nan 8.310 nan 0.000 0.497 5 I N 4.570 125.183 120.570 0.070 0.000 2.307 5 I HA 0.328 4.675 4.170 0.295 0.000 0.289 5 I C 0.201 176.355 176.117 0.063 0.000 1.021 5 I CA -0.746 60.592 61.300 0.063 0.000 1.224 5 I CB 0.830 38.859 38.000 0.047 0.000 1.376 5 I HN 0.579 nan 8.210 nan 0.000 0.470 6 K N 4.162 124.599 120.400 0.062 0.000 2.401 6 K HA 0.178 4.676 4.320 0.295 0.000 0.278 6 K C 0.688 177.296 176.600 0.013 0.000 1.018 6 K CA -0.076 56.240 56.287 0.048 0.000 0.981 6 K CB 0.412 32.926 32.500 0.024 0.000 0.933 6 K HN 0.746 nan 8.250 nan 0.000 0.477 7 T N 0.565 115.123 114.554 0.007 0.000 2.802 7 T HA 0.125 4.652 4.350 0.295 0.000 0.305 7 T C -1.671 173.003 174.700 -0.043 0.000 1.053 7 T CA -1.468 60.626 62.100 -0.010 0.000 1.058 7 T CB 0.611 69.478 68.868 -0.002 0.000 0.988 7 T HN 0.284 nan 8.240 nan 0.000 0.539 8 P HA -0.090 nan 4.420 nan 0.000 0.216 8 P C 1.331 178.583 177.300 -0.080 0.000 1.150 8 P CA 1.204 64.272 63.100 -0.053 0.000 0.843 8 P CB 0.042 31.720 31.700 -0.037 0.000 0.787 9 E N -0.796 119.359 120.200 -0.074 0.000 2.072 9 E HA -0.163 4.364 4.350 0.295 0.000 0.191 9 E C 1.681 178.168 176.600 -0.188 0.000 0.985 9 E CA 1.061 57.403 56.400 -0.096 0.000 0.801 9 E CB -0.475 29.192 29.700 -0.056 0.000 0.750 9 E HN 0.264 nan 8.360 nan 0.000 0.452 10 D N 0.542 120.807 120.400 -0.225 0.000 2.117 10 D HA -0.145 4.672 4.640 0.295 0.000 0.197 10 D C 1.946 177.943 176.300 -0.505 0.000 0.987 10 D CA 0.897 54.591 54.000 -0.510 0.000 0.829 10 D CB -0.150 40.470 40.800 -0.300 0.000 0.961 10 D HN 0.212 nan 8.370 nan 0.000 0.460 11 I N 0.709 121.126 120.570 -0.256 0.000 2.286 11 I HA -0.247 4.100 4.170 0.295 0.000 0.248 11 I C 2.384 178.390 176.117 -0.185 0.000 1.115 11 I CA 0.929 62.118 61.300 -0.186 0.000 1.392 11 I CB -0.090 37.845 38.000 -0.109 0.000 1.065 11 I HN -0.093 nan 8.210 nan 0.000 0.418 12 E N 1.686 121.783 120.200 -0.172 0.000 2.077 12 E HA -0.223 4.304 4.350 0.295 0.000 0.193 12 E C 2.032 178.536 176.600 -0.160 0.000 0.989 12 E CA 1.620 57.938 56.400 -0.136 0.000 0.800 12 E CB -0.056 29.582 29.700 -0.104 0.000 0.746 12 E HN 0.294 nan 8.360 nan 0.000 0.452 13 K N -0.506 119.738 120.400 -0.259 0.000 2.097 13 K HA -0.107 4.390 4.320 0.295 0.000 0.206 13 K C 2.063 178.550 176.600 -0.189 0.000 1.049 13 K CA 1.422 57.558 56.287 -0.253 0.000 0.933 13 K CB -0.137 32.105 32.500 -0.430 0.000 0.717 13 K HN 0.228 nan 8.250 nan 0.000 0.442 14 M N 0.538 119.987 119.600 -0.251 0.000 2.175 14 M HA -0.099 4.558 4.480 0.295 0.000 0.264 14 M C 1.924 178.193 176.300 -0.051 0.000 1.063 14 M CA 1.493 56.740 55.300 -0.090 0.000 1.119 14 M CB -0.719 31.827 32.600 -0.091 0.000 1.377 14 M HN 0.115 nan 8.290 nan 0.000 0.415 15 R N -0.487 119.968 120.500 -0.076 0.000 2.081 15 R HA -0.102 4.415 4.340 0.295 0.000 0.235 15 R C 2.263 178.544 176.300 -0.031 0.000 1.131 15 R CA 1.271 57.339 56.100 -0.052 0.000 0.960 15 R CB -0.643 29.621 30.300 -0.060 0.000 0.856 15 R HN 0.206 nan 8.270 nan 0.000 0.436 16 V N 1.017 120.910 119.914 -0.035 0.000 2.295 16 V HA -0.256 4.041 4.120 0.295 0.000 0.246 16 V C 2.456 178.551 176.094 0.001 0.000 1.049 16 V CA 2.073 64.363 62.300 -0.016 0.000 1.024 16 V CB -0.707 31.105 31.823 -0.019 0.000 0.648 16 V HN 0.424 nan 8.190 nan 0.000 0.447 17 A N 0.287 123.114 122.820 0.010 0.000 1.930 17 A HA -0.035 4.462 4.320 0.295 0.000 0.217 17 A C 2.394 179.993 177.584 0.026 0.000 1.175 17 A CA 1.778 53.828 52.037 0.022 0.000 0.627 17 A CB -1.123 17.908 19.000 0.051 0.000 0.815 17 A HN 0.531 nan 8.150 nan 0.000 0.443 18 G N -0.486 108.330 108.800 0.027 0.000 2.402 18 G HA2 -0.242 3.895 3.960 0.295 0.000 0.216 18 G HA3 -0.242 3.895 3.960 0.295 0.000 0.216 18 G C 1.720 176.644 174.900 0.039 0.000 1.162 18 G CA 1.006 46.127 45.100 0.035 0.000 0.777 18 G HN 0.572 nan 8.290 nan 0.000 0.539 19 R N -0.003 120.512 120.500 0.026 0.000 2.081 19 R HA 0.039 4.556 4.340 0.295 0.000 0.235 19 R C 2.524 178.856 176.300 0.053 0.000 1.131 19 R CA 1.095 57.216 56.100 0.034 0.000 0.960 19 R CB -0.382 29.929 30.300 0.019 0.000 0.856 19 R HN 0.385 nan 8.270 nan 0.000 0.436 20 L N 0.281 121.530 121.223 0.043 0.000 2.012 20 L HA -0.168 4.350 4.340 0.295 0.000 0.210 20 L C 2.766 179.683 176.870 0.078 0.000 1.073 20 L CA 1.445 56.317 54.840 0.053 0.000 0.748 20 L CB -0.647 41.421 42.059 0.015 0.000 0.891 20 L HN 0.359 nan 8.230 nan 0.000 0.431 21 A N 0.009 122.865 122.820 0.060 0.000 1.902 21 A HA -0.179 4.319 4.320 0.295 0.000 0.217 21 A C 2.544 180.184 177.584 0.093 0.000 1.181 21 A CA 1.763 53.840 52.037 0.067 0.000 0.623 21 A CB -0.744 18.288 19.000 0.053 0.000 0.818 21 A HN 0.412 nan 8.150 nan 0.000 0.443 22 A N -0.195 122.684 122.820 0.098 0.000 1.908 22 A HA -0.207 4.291 4.320 0.295 0.000 0.218 22 A C 1.905 179.556 177.584 0.110 0.000 1.181 22 A CA 1.742 53.845 52.037 0.111 0.000 0.627 22 A CB -0.559 18.505 19.000 0.108 0.000 0.818 22 A HN 0.651 nan 8.150 nan 0.000 0.445 23 E N -0.413 119.858 120.200 0.119 0.000 2.204 23 E HA -0.082 4.445 4.350 0.295 0.000 0.194 23 E C 1.909 178.595 176.600 0.143 0.000 0.989 23 E CA 0.964 57.449 56.400 0.141 0.000 0.824 23 E CB -0.199 29.610 29.700 0.181 0.000 0.756 23 E HN 0.443 nan 8.360 nan 0.000 0.477 24 V N 1.446 121.461 119.914 0.168 0.000 2.295 24 V HA -0.264 4.033 4.120 0.295 0.000 0.246 24 V C 2.272 178.400 176.094 0.057 0.000 1.049 24 V CA 1.468 63.836 62.300 0.115 0.000 1.024 24 V CB -0.429 31.479 31.823 0.142 0.000 0.648 24 V HN 0.292 nan 8.190 nan 0.000 0.447 25 L N -0.375 120.916 121.223 0.114 0.000 2.083 25 L HA -0.174 4.343 4.340 0.295 0.000 0.209 25 L C 2.612 179.595 176.870 0.188 0.000 1.083 25 L CA 1.597 56.549 54.840 0.188 0.000 0.752 25 L CB -0.623 41.539 42.059 0.172 0.000 0.899 25 L HN 0.410 nan 8.230 nan 0.000 0.433 26 E N -0.360 119.907 120.200 0.112 0.000 2.106 26 E HA -0.238 4.289 4.350 0.295 0.000 0.192 26 E C 2.204 178.830 176.600 0.043 0.000 0.984 26 E CA 1.010 57.464 56.400 0.089 0.000 0.806 26 E CB -0.125 29.616 29.700 0.068 0.000 0.750 26 E HN 0.372 nan 8.360 nan 0.000 0.458 27 M N 0.991 120.565 119.600 -0.044 0.000 2.132 27 M HA -0.126 4.531 4.480 0.295 0.000 0.263 27 M C 2.130 178.424 176.300 -0.010 0.000 1.065 27 M CA 1.290 56.498 55.300 -0.154 0.000 1.122 27 M CB -0.231 32.011 32.600 -0.595 0.000 1.365 27 M HN 0.115 nan 8.290 nan 0.000 0.411 28 I N 1.052 121.626 120.570 0.006 0.000 2.761 28 I HA -0.136 4.211 4.170 0.295 0.000 0.261 28 I C 2.249 178.405 176.117 0.065 0.000 1.198 28 I CA 0.904 62.237 61.300 0.056 0.000 1.482 28 I CB -0.598 37.357 38.000 -0.075 0.000 1.100 28 I HN 0.339 nan 8.210 nan 0.000 0.445 29 E N 1.746 121.992 120.200 0.078 0.000 2.065 29 E HA -0.214 4.314 4.350 0.295 0.000 0.201 29 E C -0.673 175.918 176.600 -0.014 0.000 1.016 29 E CA 2.139 58.596 56.400 0.096 0.000 0.818 29 E CB -1.356 28.493 29.700 0.249 0.000 0.749 29 E HN 0.336 nan 8.360 nan 0.000 0.453 30 P HA -0.117 nan 4.420 nan 0.000 0.228 30 P C 0.676 177.784 177.300 -0.321 0.000 1.151 30 P CA 1.084 64.048 63.100 -0.227 0.000 0.770 30 P CB -0.419 31.074 31.700 -0.346 0.000 0.786 31 Y N -0.957 119.279 120.300 -0.106 0.000 2.500 31 Y HA 0.072 4.799 4.550 0.296 0.000 0.270 31 Y C 1.343 177.156 175.900 -0.144 0.000 1.134 31 Y CA -0.064 57.968 58.100 -0.114 0.000 1.293 31 Y CB -0.221 38.165 38.460 -0.123 0.000 1.063 31 Y HN -0.327 nan 8.280 nan 0.000 0.534 32 V N 3.395 123.265 119.914 -0.074 0.000 2.313 32 V HA 0.162 4.459 4.120 0.295 0.000 0.252 32 V C -0.119 175.929 176.094 -0.077 0.000 1.112 32 V CA -0.075 62.126 62.300 -0.165 0.000 0.984 32 V CB -0.618 30.935 31.823 -0.450 0.000 1.157 32 V HN 0.081 nan 8.190 nan 0.000 0.493 33 K N 4.320 124.693 120.400 -0.045 0.000 2.536 33 K HA 0.518 5.016 4.320 0.295 0.000 0.269 33 K C -3.049 173.542 176.600 -0.016 0.000 0.965 33 K CA -2.333 53.940 56.287 -0.023 0.000 0.860 33 K CB 2.023 34.509 32.500 -0.025 0.000 1.423 33 K HN 0.048 nan 8.250 nan 0.000 0.438 34 P HA 0.025 nan 4.420 nan 0.000 0.262 34 P C 0.709 178.005 177.300 -0.006 0.000 1.182 34 P CA 1.215 64.312 63.100 -0.005 0.000 0.761 34 P CB 0.305 32.004 31.700 -0.002 0.000 0.795 35 G N 1.324 110.120 108.800 -0.006 0.000 2.234 35 G HA2 -0.234 3.903 3.960 0.295 0.000 0.235 35 G HA3 -0.234 3.903 3.960 0.295 0.000 0.235 35 G C 0.208 175.105 174.900 -0.005 0.000 0.997 35 G CA -0.035 45.062 45.100 -0.004 0.000 0.623 35 G HN 0.668 nan 8.290 nan 0.000 0.514 36 V N 2.455 122.365 119.914 -0.007 0.000 2.811 36 V HA 0.595 4.892 4.120 0.295 0.000 0.302 36 V C 1.130 177.214 176.094 -0.018 0.000 1.063 36 V CA 0.662 62.957 62.300 -0.008 0.000 1.088 36 V CB 1.530 33.350 31.823 -0.005 0.000 0.982 36 V HN 1.336 nan 8.190 nan 0.000 0.485 37 S N 3.050 118.737 115.700 -0.021 0.000 2.610 37 S HA 0.219 4.866 4.470 0.295 0.000 0.273 37 S C 1.223 175.802 174.600 -0.036 0.000 1.274 37 S CA 0.123 58.308 58.200 -0.025 0.000 1.023 37 S CB 1.425 64.612 63.200 -0.023 0.000 0.962 37 S HN 1.085 nan 8.310 nan 0.000 0.523 38 T N -0.274 114.261 114.554 -0.032 0.000 2.915 38 T HA 0.043 4.571 4.350 0.295 0.000 0.269 38 T C 1.962 176.637 174.700 -0.042 0.000 1.071 38 T CA 1.071 63.148 62.100 -0.037 0.000 1.132 38 T CB -1.246 67.609 68.868 -0.022 0.000 0.878 38 T HN 0.836 nan 8.240 nan 0.000 0.479 39 G N 1.280 110.057 108.800 -0.039 0.000 2.440 39 G HA2 -0.234 3.903 3.960 0.295 0.000 0.218 39 G HA3 -0.234 3.903 3.960 0.295 0.000 0.218 39 G C 1.433 176.299 174.900 -0.056 0.000 1.154 39 G CA 0.950 46.023 45.100 -0.045 0.000 0.767 39 G HN 0.672 nan 8.290 nan 0.000 0.552 40 E N 0.033 120.198 120.200 -0.058 0.000 2.072 40 E HA -0.045 4.482 4.350 0.295 0.000 0.191 40 E C 2.531 179.063 176.600 -0.113 0.000 0.985 40 E CA 0.476 56.830 56.400 -0.076 0.000 0.801 40 E CB -0.228 29.434 29.700 -0.063 0.000 0.750 40 E HN 0.448 nan 8.360 nan 0.000 0.452 41 L N 0.768 121.927 121.223 -0.107 0.000 2.042 41 L HA -0.226 4.291 4.340 0.295 0.000 0.210 41 L C 2.429 179.227 176.870 -0.120 0.000 1.076 41 L CA 1.877 56.635 54.840 -0.137 0.000 0.749 41 L CB -0.550 41.437 42.059 -0.120 0.000 0.893 41 L HN 0.295 nan 8.230 nan 0.000 0.432 42 D N -0.190 120.162 120.400 -0.080 0.000 2.144 42 D HA -0.186 4.631 4.640 0.295 0.000 0.199 42 D C 2.326 178.587 176.300 -0.065 0.000 0.984 42 D CA 1.139 55.105 54.000 -0.057 0.000 0.834 42 D CB 0.143 40.920 40.800 -0.037 0.000 0.955 42 D HN 0.106 nan 8.370 nan 0.000 0.465 43 R N -0.196 120.257 120.500 -0.078 0.000 2.081 43 R HA -0.049 4.469 4.340 0.295 0.000 0.235 43 R C 2.508 178.750 176.300 -0.096 0.000 1.131 43 R CA 1.179 57.233 56.100 -0.076 0.000 0.960 43 R CB -0.325 29.931 30.300 -0.074 0.000 0.856 43 R HN 0.356 nan 8.270 nan 0.000 0.436 44 I N 0.101 120.577 120.570 -0.157 0.000 2.179 44 I HA -0.362 3.985 4.170 0.295 0.000 0.242 44 I C 2.448 178.489 176.117 -0.128 0.000 1.088 44 I CA 1.099 62.266 61.300 -0.222 0.000 1.357 44 I CB -0.363 37.356 38.000 -0.468 0.000 1.051 44 I HN 0.251 nan 8.210 nan 0.000 0.409 45 C N 0.236 119.475 119.300 -0.102 0.000 2.432 45 C HA -0.170 4.467 4.460 0.295 0.000 0.277 45 C C 2.734 177.740 174.990 0.026 0.000 1.249 45 C CA 1.123 60.129 59.018 -0.020 0.000 1.725 45 C CB -1.464 26.263 27.740 -0.022 0.000 2.028 45 C HN 0.569 nan 8.230 nan 0.000 0.477 46 N N 0.796 119.490 118.700 -0.010 0.000 2.120 46 N HA -0.155 4.762 4.740 0.295 0.000 0.188 46 N C 1.098 176.599 175.510 -0.016 0.000 1.024 46 N CA 1.568 54.610 53.050 -0.013 0.000 0.852 46 N CB -0.277 38.196 38.487 -0.024 0.000 1.003 46 N HN 0.453 nan 8.380 nan 0.000 0.424 47 D N -0.227 120.162 120.400 -0.017 0.000 2.149 47 D HA -0.167 4.650 4.640 0.295 0.000 0.198 47 D C 1.607 177.906 176.300 -0.003 0.000 0.990 47 D CA 0.801 54.789 54.000 -0.021 0.000 0.839 47 D CB -0.487 40.299 40.800 -0.023 0.000 0.948 47 D HN 0.386 nan 8.370 nan 0.000 0.460 48 Y N 1.122 121.364 120.300 -0.097 0.000 2.163 48 Y HA -0.111 4.615 4.550 0.294 0.000 0.288 48 Y C 2.215 178.054 175.900 -0.102 0.000 1.136 48 Y CA 1.095 59.140 58.100 -0.091 0.000 1.147 48 Y CB -0.400 38.018 38.460 -0.071 0.000 0.987 48 Y HN -0.101 nan 8.280 nan 0.000 0.509 49 I N -1.196 119.345 120.570 -0.048 0.000 2.163 49 I HA -0.348 3.999 4.170 0.295 0.000 0.243 49 I C 2.179 178.181 176.117 -0.192 0.000 1.085 49 I CA 1.572 62.799 61.300 -0.122 0.000 1.347 49 I CB -0.551 37.426 38.000 -0.038 0.000 1.044 49 I HN 0.086 nan 8.210 nan 0.000 0.408 50 V N 0.746 120.568 119.914 -0.153 0.000 2.302 50 V HA -0.161 4.136 4.120 0.295 0.000 0.243 50 V C 1.940 177.869 176.094 -0.274 0.000 1.036 50 V CA 1.760 63.967 62.300 -0.154 0.000 1.020 50 V CB -0.640 31.131 31.823 -0.087 0.000 0.657 50 V HN 0.414 nan 8.190 nan 0.000 0.453 51 N N -0.390 118.144 118.700 -0.276 0.000 2.376 51 N HA -0.032 4.886 4.740 0.295 0.000 0.177 51 N C 1.699 176.877 175.510 -0.553 0.000 1.024 51 N CA 0.865 53.721 53.050 -0.323 0.000 0.893 51 N CB 0.195 38.592 38.487 -0.151 0.000 0.980 51 N HN 0.595 nan 8.380 nan 0.000 0.439 52 E N 0.314 120.179 120.200 -0.558 0.000 2.228 52 E HA 0.114 4.642 4.350 0.295 0.000 0.197 52 E C 1.365 177.618 176.600 -0.579 0.000 0.909 52 E CA 0.151 56.224 56.400 -0.546 0.000 0.911 52 E CB 0.093 29.460 29.700 -0.554 0.000 0.887 52 E HN 0.273 nan 8.360 nan 0.000 0.481 53 Q N 0.244 119.683 119.800 -0.602 0.000 2.378 53 Q HA -0.017 4.501 4.340 0.295 0.000 0.205 53 Q C -0.409 175.495 176.000 -0.160 0.000 0.954 53 Q CA 0.346 55.941 55.803 -0.347 0.000 0.901 53 Q CB 0.204 28.758 28.738 -0.307 0.000 0.981 53 Q HN 0.334 nan 8.270 nan 0.000 0.483 54 H N -1.127 117.858 119.070 -0.141 0.000 2.692 54 H HA -0.160 4.573 4.556 0.295 0.000 0.316 54 H C -0.333 174.943 175.328 -0.085 0.000 1.176 54 H CA 0.743 56.734 56.048 -0.095 0.000 1.142 54 H CB -1.633 28.084 29.762 -0.076 0.000 1.475 54 H HN 0.392 nan 8.280 nan 0.000 0.423 55 A N 0.005 122.794 122.820 -0.051 0.000 2.443 55 A HA 0.881 5.378 4.320 0.295 0.000 0.278 55 A C 0.226 177.767 177.584 -0.072 0.000 1.252 55 A CA -0.071 51.931 52.037 -0.059 0.000 0.816 55 A CB 2.112 21.067 19.000 -0.075 0.000 1.369 55 A HN 0.530 nan 8.150 nan 0.000 0.446 56 V N -2.064 117.797 119.914 -0.090 0.000 2.876 56 V HA 0.786 5.083 4.120 0.295 0.000 0.312 56 V C 0.050 176.078 176.094 -0.111 0.000 1.085 56 V CA -0.255 61.993 62.300 -0.087 0.000 0.945 56 V CB 1.246 33.023 31.823 -0.076 0.000 1.017 56 V HN 1.314 nan 8.190 nan 0.000 0.428 57 S N 2.708 118.358 115.700 -0.084 0.000 2.516 57 S HA 0.503 5.150 4.470 0.295 0.000 0.282 57 S C 1.312 175.840 174.600 -0.121 0.000 1.286 57 S CA 0.168 58.313 58.200 -0.092 0.000 1.066 57 S CB 0.959 64.134 63.200 -0.040 0.000 0.884 57 S HN 1.796 nan 8.310 nan 0.000 0.491 58 A N 3.815 126.503 122.820 -0.221 0.000 2.119 58 A HA 0.030 4.527 4.320 0.295 0.000 0.216 58 A C 2.107 179.588 177.584 -0.173 0.000 1.152 58 A CA 0.955 52.823 52.037 -0.282 0.000 0.708 58 A CB -1.142 17.505 19.000 -0.588 0.000 0.805 58 A HN 1.179 nan 8.150 nan 0.000 0.460 59 C N -2.369 116.879 119.300 -0.087 0.000 2.533 59 C HA 0.444 5.081 4.460 0.295 0.000 0.272 59 C C 0.998 176.118 174.990 0.217 0.000 1.371 59 C CA -0.935 58.133 59.018 0.084 0.000 1.758 59 C CB -1.844 25.861 27.740 -0.059 0.000 1.972 59 C HN 0.408 nan 8.230 nan 0.000 0.522 60 L N 3.000 124.310 121.223 0.145 0.000 2.477 60 L HA 0.519 5.036 4.340 0.295 0.000 0.272 60 L C 1.311 178.269 176.870 0.147 0.000 1.157 60 L CA 1.866 56.790 54.840 0.140 0.000 0.889 60 L CB -0.061 42.035 42.059 0.061 0.000 1.158 60 L HN 0.766 nan 8.230 nan 0.000 0.473 61 G N 3.281 112.174 108.800 0.156 0.000 2.234 61 G HA2 -0.371 3.766 3.960 0.295 0.000 0.260 61 G HA3 -0.371 3.766 3.960 0.295 0.000 0.260 61 G C 0.127 175.157 174.900 0.217 0.000 0.987 61 G CA 0.364 45.556 45.100 0.154 0.000 0.625 61 G HN 0.802 nan 8.290 nan 0.000 0.532 62 Y N 2.880 123.257 120.300 0.127 0.000 2.537 62 Y HA 0.400 5.116 4.550 0.276 0.000 0.339 62 Y C 1.409 177.428 175.900 0.199 0.000 1.066 62 Y CA 0.156 58.305 58.100 0.082 0.000 1.357 62 Y CB -0.204 38.330 38.460 0.124 0.000 1.175 62 Y HN 0.446 nan 8.280 nan 0.000 0.525 63 H N 3.617 122.588 119.070 -0.165 0.000 2.884 63 H HA -0.218 4.505 4.556 0.278 0.000 0.289 63 H C 1.435 176.928 175.328 0.275 0.000 1.142 63 H CA 1.200 57.223 56.048 -0.042 0.000 1.158 63 H CB -1.432 28.231 29.762 -0.165 0.000 1.325 63 H HN 1.143 nan 8.280 nan 0.000 0.366 64 G N -1.002 107.998 108.800 0.333 0.000 2.157 64 G HA2 -0.360 3.777 3.960 0.295 0.000 0.248 64 G HA3 -0.360 3.777 3.960 0.295 0.000 0.248 64 G C 0.084 175.194 174.900 0.350 0.000 0.979 64 G CA 0.201 45.507 45.100 0.343 0.000 0.650 64 G HN 0.635 nan 8.290 nan 0.000 0.529 65 Y N 2.507 122.838 120.300 0.053 0.000 2.717 65 Y HA 0.354 5.088 4.550 0.306 0.000 0.330 65 Y C -0.580 175.170 175.900 -0.249 0.000 1.217 65 Y CA -0.414 57.380 58.100 -0.511 0.000 1.506 65 Y CB 1.097 39.193 38.460 -0.606 0.000 1.268 65 Y HN 0.074 nan 8.280 nan 0.000 0.561 66 P HA 0.036 nan 4.420 nan 0.000 0.251 66 P C -0.545 176.537 177.300 -0.364 0.000 1.223 66 P CA 0.767 63.613 63.100 -0.424 0.000 0.796 66 P CB 0.679 32.165 31.700 -0.358 0.000 1.068 67 K N -1.055 119.047 120.400 -0.497 0.000 2.349 67 K HA 0.444 4.941 4.320 0.295 0.000 0.243 67 K C 0.898 177.557 176.600 0.098 0.000 1.058 67 K CA -0.692 55.492 56.287 -0.172 0.000 0.871 67 K CB 1.064 33.445 32.500 -0.198 0.000 1.337 67 K HN -0.332 nan 8.250 nan 0.000 0.469 68 S N -0.284 115.461 115.700 0.076 0.000 2.483 68 S HA 0.061 4.708 4.470 0.295 0.000 0.221 68 S C 0.670 175.315 174.600 0.074 0.000 1.030 68 S CA -0.187 58.055 58.200 0.069 0.000 0.925 68 S CB 0.300 63.509 63.200 0.016 0.000 0.795 68 S HN 0.462 nan 8.310 nan 0.000 0.511 69 V N -1.402 118.569 119.914 0.095 0.000 2.962 69 V HA 0.648 4.945 4.120 0.295 0.000 0.313 69 V C -0.744 175.419 176.094 0.114 0.000 1.099 69 V CA -1.433 60.907 62.300 0.067 0.000 0.971 69 V CB 1.045 32.890 31.823 0.037 0.000 1.028 69 V HN 0.095 nan 8.190 nan 0.000 0.430 70 C N 3.651 122.984 119.300 0.056 0.000 2.369 70 C HA 0.735 5.372 4.460 0.295 0.000 0.358 70 C C 0.143 175.179 174.990 0.077 0.000 1.274 70 C CA -0.307 58.760 59.018 0.082 0.000 1.935 70 C CB -0.503 27.245 27.740 0.013 0.000 2.431 70 C HN 0.763 nan 8.230 nan 0.000 0.545 71 I N 2.930 123.552 120.570 0.086 0.000 2.468 71 I HA 0.309 4.657 4.170 0.295 0.000 0.285 71 I C -0.318 175.830 176.117 0.051 0.000 1.039 71 I CA 0.264 61.595 61.300 0.051 0.000 1.074 71 I CB 1.454 39.469 38.000 0.026 0.000 1.228 71 I HN 0.575 nan 8.210 nan 0.000 0.436 72 S N 6.999 122.719 115.700 0.035 0.000 2.605 72 S HA 0.646 5.294 4.470 0.295 0.000 0.308 72 S C -0.441 174.165 174.600 0.010 0.000 1.113 72 S CA -0.478 57.736 58.200 0.024 0.000 1.049 72 S CB 1.589 64.792 63.200 0.006 0.000 1.001 72 S HN 0.360 nan 8.310 nan 0.000 0.480 73 I N 3.523 124.100 120.570 0.010 0.000 2.404 73 I HA 0.393 4.741 4.170 0.295 0.000 0.293 73 I C 0.452 176.568 176.117 -0.002 0.000 0.992 73 I CA -0.501 60.802 61.300 0.005 0.000 1.149 73 I CB 1.211 39.216 38.000 0.008 0.000 1.315 73 I HN 0.601 nan 8.210 nan 0.000 0.446 74 N N 3.982 122.676 118.700 -0.010 0.000 1.504 74 N HA -0.287 4.630 4.740 0.295 0.000 0.155 74 N C 1.202 176.698 175.510 -0.022 0.000 0.736 74 N CA 1.883 54.923 53.050 -0.016 0.000 1.095 74 N CB -0.688 37.794 38.487 -0.008 0.000 1.315 74 N HN 0.821 nan 8.380 nan 0.000 0.467 75 E N 2.311 122.502 120.200 -0.014 0.000 2.478 75 E HA 0.028 4.556 4.350 0.295 0.000 0.198 75 E C 0.268 176.864 176.600 -0.007 0.000 1.046 75 E CA 0.446 56.838 56.400 -0.014 0.000 0.870 75 E CB -0.205 29.491 29.700 -0.006 0.000 0.818 75 E HN 0.370 nan 8.360 nan 0.000 0.527 76 V N 2.401 122.314 119.914 -0.002 0.000 2.479 76 V HA -0.058 4.239 4.120 0.295 0.000 0.281 76 V C 1.620 177.702 176.094 -0.019 0.000 1.031 76 V CA -0.085 62.216 62.300 0.002 0.000 1.038 76 V CB 1.322 33.156 31.823 0.018 0.000 0.981 76 V HN 0.026 nan 8.190 nan 0.000 0.478 77 V N 4.089 123.985 119.914 -0.029 0.000 2.379 77 V HA -0.009 4.288 4.120 0.295 0.000 0.243 77 V C 0.786 176.812 176.094 -0.113 0.000 1.035 77 V CA 1.515 63.781 62.300 -0.056 0.000 1.035 77 V CB 0.267 32.070 31.823 -0.033 0.000 0.673 77 V HN 1.097 nan 8.190 nan 0.000 0.457 78 C N -2.734 116.469 119.300 -0.163 0.000 3.292 78 C HA 0.545 5.183 4.460 0.295 0.000 0.338 78 C C 0.266 175.164 174.990 -0.154 0.000 1.323 78 C CA -0.538 58.318 59.018 -0.271 0.000 1.232 78 C CB 0.644 27.986 27.740 -0.664 0.000 1.517 78 C HN 0.735 nan 8.230 nan 0.000 0.470 79 H N -0.793 118.254 119.070 -0.038 0.000 2.992 79 H HA -0.132 4.597 4.556 0.288 0.000 0.266 79 H C 0.988 176.409 175.328 0.155 0.000 1.200 79 H CA 0.559 56.627 56.048 0.034 0.000 1.135 79 H CB -1.414 28.418 29.762 0.116 0.000 1.282 79 H HN 1.315 nan 8.280 nan 0.000 0.351 80 G N 1.019 109.940 108.800 0.202 0.000 2.414 80 G HA2 0.324 4.461 3.960 0.295 0.000 0.236 80 G HA3 0.324 4.461 3.960 0.295 0.000 0.236 80 G C 0.307 175.320 174.900 0.187 0.000 1.293 80 G CA -0.169 45.031 45.100 0.167 0.000 0.869 80 G HN 0.352 nan 8.290 nan 0.000 0.556 81 I N 3.671 124.318 120.570 0.128 0.000 2.312 81 I HA 0.175 4.522 4.170 0.295 0.000 0.290 81 I C -1.994 174.122 176.117 -0.001 0.000 1.008 81 I CA -1.947 59.369 61.300 0.026 0.000 1.226 81 I CB 1.812 39.772 38.000 -0.067 0.000 1.371 81 I HN 0.237 nan 8.210 nan 0.000 0.468 82 P HA -0.019 nan 4.420 nan 0.000 0.263 82 P C -0.929 176.347 177.300 -0.041 0.000 1.175 82 P CA 0.505 63.591 63.100 -0.023 0.000 0.761 82 P CB 0.462 32.145 31.700 -0.028 0.000 0.794 83 D N 1.367 121.751 120.400 -0.028 0.000 2.977 83 D HA 0.106 4.923 4.640 0.295 0.000 0.220 83 D C 0.114 176.400 176.300 -0.022 0.000 1.267 83 D CA -0.359 53.626 54.000 -0.025 0.000 0.884 83 D CB 1.120 41.913 40.800 -0.012 0.000 1.667 83 D HN 0.090 nan 8.370 nan 0.000 0.536 84 D N 1.709 122.095 120.400 -0.023 0.000 2.263 84 D HA -0.041 4.776 4.640 0.295 0.000 0.208 84 D C 1.461 177.753 176.300 -0.015 0.000 0.971 84 D CA 0.782 54.769 54.000 -0.021 0.000 0.867 84 D CB 0.224 41.012 40.800 -0.021 0.000 0.929 84 D HN 0.424 nan 8.370 nan 0.000 0.492 85 A N -0.220 122.594 122.820 -0.011 0.000 2.238 85 A HA 0.039 4.536 4.320 0.295 0.000 0.210 85 A C 1.170 178.751 177.584 -0.004 0.000 1.179 85 A CA 0.007 52.041 52.037 -0.006 0.000 0.827 85 A CB 0.076 19.074 19.000 -0.003 0.000 0.856 85 A HN -0.073 nan 8.150 nan 0.000 0.488 86 K N 1.232 121.628 120.400 -0.006 0.000 2.263 86 K HA 0.536 5.033 4.320 0.295 0.000 0.282 86 K C -1.049 175.547 176.600 -0.007 0.000 1.089 86 K CA -0.093 56.192 56.287 -0.003 0.000 0.907 86 K CB -0.151 32.349 32.500 -0.000 0.000 1.148 86 K HN 0.300 nan 8.250 nan 0.000 0.470 87 L N 5.670 126.889 121.223 -0.006 0.000 2.309 87 L HA 0.445 4.962 4.340 0.295 0.000 0.282 87 L C 0.045 176.910 176.870 -0.007 0.000 1.036 87 L CA -1.123 53.713 54.840 -0.008 0.000 0.806 87 L CB 1.116 43.172 42.059 -0.006 0.000 1.220 87 L HN 0.405 nan 8.230 nan 0.000 0.429 88 L N 3.590 124.806 121.223 -0.012 0.000 2.452 88 L HA 0.336 4.853 4.340 0.295 0.000 0.267 88 L C 0.167 177.034 176.870 -0.005 0.000 1.188 88 L CA -0.068 54.766 54.840 -0.010 0.000 0.821 88 L CB 0.567 42.615 42.059 -0.019 0.000 1.102 88 L HN 0.695 nan 8.230 nan 0.000 0.470 89 K N -0.190 120.210 120.400 -0.001 0.000 2.509 89 K HA 0.345 4.842 4.320 0.295 0.000 0.266 89 K C -1.290 175.313 176.600 0.005 0.000 0.987 89 K CA -1.047 55.241 56.287 0.002 0.000 0.868 89 K CB 1.562 34.063 32.500 0.002 0.000 1.421 89 K HN 0.305 nan 8.250 nan 0.000 0.444 90 D N 0.131 120.535 120.400 0.006 0.000 2.648 90 D HA 0.129 4.946 4.640 0.295 0.000 0.229 90 D C 1.160 177.467 176.300 0.011 0.000 1.119 90 D CA 2.883 56.888 54.000 0.009 0.000 0.850 90 D CB 0.146 40.950 40.800 0.008 0.000 1.169 90 D HN 0.811 nan 8.370 nan 0.000 0.489 91 G N 3.043 111.852 108.800 0.015 0.000 2.225 91 G HA2 -0.268 3.869 3.960 0.295 0.000 0.254 91 G HA3 -0.268 3.869 3.960 0.295 0.000 0.254 91 G C 0.133 175.042 174.900 0.015 0.000 0.988 91 G CA 0.146 45.255 45.100 0.015 0.000 0.625 91 G HN 0.639 nan 8.290 nan 0.000 0.527 92 D N 1.003 121.412 120.400 0.015 0.000 2.443 92 D HA 0.437 5.254 4.640 0.295 0.000 0.239 92 D C 1.226 177.539 176.300 0.022 0.000 1.136 92 D CA 0.503 54.511 54.000 0.014 0.000 0.879 92 D CB 0.802 41.609 40.800 0.012 0.000 1.195 92 D HN 0.813 nan 8.370 nan 0.000 0.443 93 I N -1.370 119.208 120.570 0.013 0.000 2.412 93 I HA 0.575 4.922 4.170 0.295 0.000 0.296 93 I C -0.934 175.193 176.117 0.016 0.000 0.987 93 I CA -0.806 60.503 61.300 0.014 0.000 1.180 93 I CB 1.626 39.619 38.000 -0.011 0.000 1.340 93 I HN -0.106 nan 8.210 nan 0.000 0.455 94 V N 5.693 125.636 119.914 0.047 0.000 2.569 94 V HA 0.368 4.666 4.120 0.295 0.000 0.301 94 V C -0.337 175.810 176.094 0.088 0.000 1.044 94 V CA -0.605 61.732 62.300 0.062 0.000 0.874 94 V CB 1.484 33.350 31.823 0.073 0.000 1.002 94 V HN 0.878 nan 8.190 nan 0.000 0.424 95 N N 4.738 123.452 118.700 0.024 0.000 2.455 95 N HA 0.539 5.456 4.740 0.295 0.000 0.280 95 N C -1.203 174.350 175.510 0.072 0.000 1.055 95 N CA -0.315 52.734 53.050 -0.001 0.000 0.961 95 N CB 1.420 39.866 38.487 -0.068 0.000 1.121 95 N HN 0.661 nan 8.380 nan 0.000 0.476 96 I N 1.957 122.609 120.570 0.138 0.000 2.406 96 I HA 0.187 4.534 4.170 0.295 0.000 0.290 96 I C -0.453 175.715 176.117 0.085 0.000 0.999 96 I CA -0.804 60.570 61.300 0.123 0.000 1.124 96 I CB 1.820 39.924 38.000 0.173 0.000 1.289 96 I HN 0.340 nan 8.210 nan 0.000 0.441 97 D N 6.544 126.980 120.400 0.060 0.000 2.381 97 D HA 0.392 5.209 4.640 0.295 0.000 0.235 97 D C -1.133 175.196 176.300 0.048 0.000 1.068 97 D CA -0.259 53.774 54.000 0.055 0.000 0.832 97 D CB 2.139 42.978 40.800 0.065 0.000 1.101 97 D HN 0.100 nan 8.370 nan 0.000 0.515 98 V N 3.553 123.496 119.914 0.047 0.000 2.417 98 V HA 0.492 4.789 4.120 0.295 0.000 0.291 98 V C 0.071 176.162 176.094 -0.004 0.000 1.024 98 V CA -0.463 61.852 62.300 0.026 0.000 0.861 98 V CB 1.859 33.711 31.823 0.047 0.000 0.985 98 V HN 0.586 nan 8.190 nan 0.000 0.436 99 T N 4.373 118.881 114.554 -0.077 0.000 2.890 99 T HA 0.611 5.138 4.350 0.295 0.000 0.295 99 T C -0.461 174.117 174.700 -0.203 0.000 0.993 99 T CA -0.517 61.473 62.100 -0.183 0.000 0.979 99 T CB 1.549 70.141 68.868 -0.459 0.000 0.967 99 T HN 0.697 nan 8.240 nan 0.000 0.441 100 V N 1.050 120.870 119.914 -0.157 0.000 2.864 100 V HA 0.804 5.101 4.120 0.295 0.000 0.314 100 V C -0.831 175.113 176.094 -0.251 0.000 1.073 100 V CA -1.294 60.905 62.300 -0.167 0.000 0.956 100 V CB 1.722 33.491 31.823 -0.091 0.000 1.023 100 V HN 0.849 nan 8.190 nan 0.000 0.435 101 I N 2.277 122.667 120.570 -0.300 0.000 2.406 101 I HA 0.730 5.078 4.170 0.295 0.000 0.290 101 I C -0.489 175.520 176.117 -0.180 0.000 0.999 101 I CA -0.598 60.475 61.300 -0.378 0.000 1.124 101 I CB 1.838 39.535 38.000 -0.506 0.000 1.289 101 I HN 0.672 nan 8.210 nan 0.000 0.441 102 K N 4.705 125.043 120.400 -0.104 0.000 2.565 102 K HA 0.293 4.790 4.320 0.295 0.000 0.249 102 K C -0.460 176.160 176.600 0.032 0.000 0.958 102 K CA -0.286 55.983 56.287 -0.031 0.000 0.806 102 K CB 0.939 33.431 32.500 -0.013 0.000 1.194 102 K HN 0.523 nan 8.250 nan 0.000 0.434 103 D N 3.607 124.024 120.400 0.027 0.000 2.772 103 D HA -0.177 4.640 4.640 0.295 0.000 0.233 103 D C 0.648 177.031 176.300 0.139 0.000 1.143 103 D CA 2.518 56.562 54.000 0.075 0.000 0.700 103 D CB -1.099 39.753 40.800 0.088 0.000 1.076 103 D HN 1.036 nan 8.370 nan 0.000 0.430 104 G N -1.985 106.823 108.800 0.013 0.000 2.199 104 G HA2 -0.288 3.849 3.960 0.295 0.000 0.254 104 G HA3 -0.288 3.849 3.960 0.295 0.000 0.254 104 G C 0.270 174.973 174.900 -0.328 0.000 0.982 104 G CA 0.265 45.287 45.100 -0.130 0.000 0.632 104 G HN 0.449 nan 8.290 nan 0.000 0.529 105 F N 0.333 120.254 119.950 -0.049 0.000 2.522 105 F HA 0.744 5.447 4.527 0.293 0.000 0.324 105 F C 0.582 176.339 175.800 -0.070 0.000 1.077 105 F CA -0.994 57.012 58.000 0.011 0.000 0.944 105 F CB 1.527 40.541 39.000 0.024 0.000 1.175 105 F HN 0.037 nan 8.300 nan 0.000 0.468 106 H N -0.062 119.073 119.070 0.109 0.000 2.467 106 H HA 0.612 5.372 4.556 0.340 0.000 0.331 106 H C 0.177 175.527 175.328 0.038 0.000 1.120 106 H CA -0.618 55.433 56.048 0.005 0.000 1.270 106 H CB 1.362 31.088 29.762 -0.059 0.000 1.466 106 H HN 0.736 nan 8.280 nan 0.000 0.504 107 G N 1.032 109.886 108.800 0.090 0.000 2.513 107 G HA2 0.431 4.569 3.960 0.295 0.000 0.317 107 G HA3 0.431 4.569 3.960 0.295 0.000 0.317 107 G C -1.313 173.617 174.900 0.050 0.000 1.277 107 G CA -0.458 44.684 45.100 0.070 0.000 0.955 107 G HN 0.596 nan 8.290 nan 0.000 0.484 108 D N -0.008 120.439 120.400 0.078 0.000 2.855 108 D HA 0.639 5.456 4.640 0.295 0.000 0.241 108 D C -0.693 175.671 176.300 0.107 0.000 1.277 108 D CA -0.187 53.869 54.000 0.093 0.000 0.918 108 D CB 2.220 43.123 40.800 0.171 0.000 1.462 108 D HN 0.403 nan 8.370 nan 0.000 0.559 109 T N 0.986 115.595 114.554 0.091 0.000 2.840 109 T HA 0.720 5.247 4.350 0.295 0.000 0.317 109 T C -1.716 173.009 174.700 0.041 0.000 1.401 109 T CA -0.350 61.792 62.100 0.071 0.000 1.028 109 T CB 1.033 69.962 68.868 0.100 0.000 1.317 109 T HN 0.458 nan 8.240 nan 0.000 0.495 110 S N 2.021 117.712 115.700 -0.015 0.000 2.570 110 S HA 0.864 5.512 4.470 0.295 0.000 0.270 110 S C -1.521 172.993 174.600 -0.144 0.000 1.149 110 S CA -0.858 57.317 58.200 -0.041 0.000 0.837 110 S CB 1.960 65.145 63.200 -0.025 0.000 1.124 110 S HN 1.121 nan 8.310 nan 0.000 0.465 111 K N 0.610 120.868 120.400 -0.237 0.000 2.533 111 K HA 0.635 5.132 4.320 0.295 0.000 0.272 111 K C -1.165 175.034 176.600 -0.668 0.000 0.985 111 K CA -1.141 54.822 56.287 -0.540 0.000 0.876 111 K CB 1.257 33.525 32.500 -0.387 0.000 1.452 111 K HN 0.485 nan 8.250 nan 0.000 0.439 112 M N 1.732 120.713 119.600 -1.031 0.000 2.277 112 M HA 0.403 5.060 4.480 0.295 0.000 0.350 112 M C -1.074 174.939 176.300 -0.478 0.000 1.180 112 M CA -0.305 54.653 55.300 -0.569 0.000 1.103 112 M CB -0.020 32.273 32.600 -0.512 0.000 1.577 112 M HN 0.564 nan 8.290 nan 0.000 0.459 113 F N 2.599 122.488 119.950 -0.102 0.000 2.495 113 F HA 0.577 5.280 4.527 0.294 0.000 0.327 113 F C 0.142 175.926 175.800 -0.028 0.000 1.103 113 F CA -0.625 57.353 58.000 -0.038 0.000 0.949 113 F CB 1.256 40.239 39.000 -0.028 0.000 1.142 113 F HN 0.362 nan 8.300 nan 0.000 0.457 114 I N 3.828 124.490 120.570 0.153 0.000 2.336 114 I HA 0.348 4.695 4.170 0.295 0.000 0.292 114 I C -0.684 175.491 176.117 0.095 0.000 0.991 114 I CA -0.970 60.387 61.300 0.095 0.000 1.227 114 I CB 1.501 39.537 38.000 0.060 0.000 1.366 114 I HN 0.203 nan 8.210 nan 0.000 0.466 115 V N 6.325 126.279 119.914 0.066 0.000 2.432 115 V HA 0.538 4.835 4.120 0.295 0.000 0.275 115 V C 0.996 177.109 176.094 0.032 0.000 1.043 115 V CA 0.307 62.634 62.300 0.045 0.000 0.925 115 V CB 0.432 32.270 31.823 0.025 0.000 0.985 115 V HN 1.131 nan 8.190 nan 0.000 0.466 116 G N 4.752 113.568 108.800 0.027 0.000 2.596 116 G HA2 -0.325 3.812 3.960 0.295 0.000 0.295 116 G HA3 -0.325 3.812 3.960 0.295 0.000 0.295 116 G C 0.216 175.129 174.900 0.022 0.000 1.240 116 G CA 0.546 45.658 45.100 0.019 0.000 0.985 116 G HN 0.928 nan 8.290 nan 0.000 0.555 117 K N 2.278 122.688 120.400 0.017 0.000 2.378 117 K HA 0.406 4.903 4.320 0.295 0.000 0.288 117 K C -2.119 174.493 176.600 0.020 0.000 1.057 117 K CA -1.065 55.233 56.287 0.017 0.000 0.971 117 K CB 0.507 33.015 32.500 0.013 0.000 0.975 117 K HN 0.209 nan 8.250 nan 0.000 0.475 118 P HA -0.012 nan 4.420 nan 0.000 0.271 118 P C -0.742 176.571 177.300 0.021 0.000 1.218 118 P CA -0.304 62.811 63.100 0.024 0.000 0.780 118 P CB 0.779 32.496 31.700 0.028 0.000 0.901 119 T N -0.497 114.068 114.554 0.020 0.000 2.909 119 T HA 0.225 4.752 4.350 0.295 0.000 0.289 119 T C 1.221 175.936 174.700 0.024 0.000 1.005 119 T CA -0.419 61.692 62.100 0.019 0.000 1.084 119 T CB 0.191 69.069 68.868 0.016 0.000 0.975 119 T HN 0.020 nan 8.240 nan 0.000 0.509 120 I N 2.546 123.132 120.570 0.027 0.000 2.286 120 I HA -0.130 4.217 4.170 0.295 0.000 0.248 120 I C 2.543 178.687 176.117 0.045 0.000 1.115 120 I CA 1.569 62.889 61.300 0.034 0.000 1.392 120 I CB -0.663 37.355 38.000 0.031 0.000 1.065 120 I HN 0.873 nan 8.210 nan 0.000 0.418 121 M N -1.444 118.183 119.600 0.044 0.000 2.175 121 M HA 0.054 4.711 4.480 0.295 0.000 0.264 121 M C 2.239 178.556 176.300 0.029 0.000 1.063 121 M CA 2.045 57.379 55.300 0.057 0.000 1.119 121 M CB -1.471 31.159 32.600 0.050 0.000 1.377 121 M HN 0.093 nan 8.290 nan 0.000 0.415 122 G N 0.785 109.592 108.800 0.011 0.000 2.418 122 G HA2 -0.168 3.969 3.960 0.295 0.000 0.217 122 G HA3 -0.168 3.969 3.960 0.295 0.000 0.217 122 G C 1.387 176.293 174.900 0.011 0.000 1.158 122 G CA 0.939 46.035 45.100 -0.007 0.000 0.771 122 G HN 0.647 nan 8.290 nan 0.000 0.545 123 E N -0.213 120.005 120.200 0.030 0.000 2.058 123 E HA -0.152 4.375 4.350 0.295 0.000 0.194 123 E C 2.521 179.156 176.600 0.059 0.000 0.997 123 E CA 0.841 57.266 56.400 0.042 0.000 0.801 123 E CB -0.121 29.603 29.700 0.040 0.000 0.746 123 E HN 0.381 nan 8.360 nan 0.000 0.450 124 R N 0.706 121.254 120.500 0.080 0.000 2.073 124 R HA -0.164 4.353 4.340 0.295 0.000 0.234 124 R C 2.478 178.885 176.300 0.178 0.000 1.134 124 R CA 1.036 57.218 56.100 0.137 0.000 0.952 124 R CB -0.274 30.133 30.300 0.177 0.000 0.850 124 R HN 0.131 nan 8.270 nan 0.000 0.433 125 L N 0.763 122.023 121.223 0.061 0.000 2.012 125 L HA -0.209 4.308 4.340 0.295 0.000 0.210 125 L C 2.184 179.045 176.870 -0.015 0.000 1.073 125 L CA 1.786 56.527 54.840 -0.165 0.000 0.748 125 L CB -0.687 41.144 42.059 -0.380 0.000 0.891 125 L HN 0.313 nan 8.230 nan 0.000 0.431 126 C N -0.597 118.725 119.300 0.037 0.000 2.429 126 C HA -0.130 4.507 4.460 0.295 0.000 0.277 126 C C 2.876 177.950 174.990 0.140 0.000 1.262 126 C CA 1.045 60.149 59.018 0.142 0.000 1.733 126 C CB -1.073 26.748 27.740 0.135 0.000 2.010 126 C HN 0.574 nan 8.230 nan 0.000 0.483 127 R N 0.741 121.286 120.500 0.075 0.000 2.073 127 R HA -0.109 4.408 4.340 0.295 0.000 0.234 127 R C 2.038 178.363 176.300 0.042 0.000 1.134 127 R CA 1.584 57.692 56.100 0.015 0.000 0.952 127 R CB -0.235 30.090 30.300 0.041 0.000 0.850 127 R HN 0.353 nan 8.270 nan 0.000 0.433 128 I N 0.729 121.395 120.570 0.160 0.000 2.286 128 I HA -0.209 4.138 4.170 0.295 0.000 0.248 128 I C 2.101 178.375 176.117 0.262 0.000 1.115 128 I CA 1.490 62.954 61.300 0.273 0.000 1.392 128 I CB -1.374 36.833 38.000 0.345 0.000 1.065 128 I HN 0.254 nan 8.210 nan 0.000 0.418 129 T N 0.289 114.941 114.554 0.163 0.000 2.708 129 T HA -0.258 4.269 4.350 0.295 0.000 0.266 129 T C 1.874 176.561 174.700 -0.022 0.000 1.037 129 T CA 1.559 63.740 62.100 0.134 0.000 1.146 129 T CB -0.247 68.728 68.868 0.178 0.000 0.865 129 T HN 0.380 nan 8.240 nan 0.000 0.435 130 Q N 0.671 120.281 119.800 -0.316 0.000 2.084 130 Q HA -0.168 4.350 4.340 0.295 0.000 0.202 130 Q C 2.171 177.810 176.000 -0.602 0.000 0.978 130 Q CA 1.496 56.794 55.803 -0.842 0.000 0.844 130 Q CB -0.065 27.841 28.738 -1.386 0.000 0.898 130 Q HN 0.614 nan 8.270 nan 0.000 0.426 131 E N -0.013 119.990 120.200 -0.330 0.000 2.153 131 E HA -0.176 4.351 4.350 0.295 0.000 0.194 131 E C 2.101 178.543 176.600 -0.264 0.000 0.988 131 E CA 1.301 57.566 56.400 -0.224 0.000 0.811 131 E CB -0.042 29.666 29.700 0.014 0.000 0.746 131 E HN 0.433 nan 8.360 nan 0.000 0.466 132 S N 1.031 116.673 115.700 -0.096 0.000 2.383 132 S HA -0.143 4.504 4.470 0.295 0.000 0.227 132 S C 2.077 176.660 174.600 -0.028 0.000 1.026 132 S CA 0.705 58.859 58.200 -0.077 0.000 0.981 132 S CB -0.231 63.096 63.200 0.212 0.000 0.818 132 S HN 0.202 nan 8.310 nan 0.000 0.472 133 L N 0.564 121.783 121.223 -0.006 0.000 2.017 133 L HA 0.039 4.556 4.340 0.295 0.000 0.208 133 L C 2.279 179.267 176.870 0.196 0.000 1.073 133 L CA 1.797 56.690 54.840 0.089 0.000 0.745 133 L CB -1.218 40.889 42.059 0.079 0.000 0.894 133 L HN 0.241 nan 8.230 nan 0.000 0.432 134 Y N 0.174 120.430 120.300 -0.074 0.000 2.181 134 Y HA -0.166 4.560 4.550 0.293 0.000 0.288 134 Y C 2.450 178.299 175.900 -0.085 0.000 1.146 134 Y CA 1.400 59.458 58.100 -0.069 0.000 1.164 134 Y CB -1.295 37.108 38.460 -0.096 0.000 0.982 134 Y HN 0.407 nan 8.280 nan 0.000 0.515 135 L N -0.672 120.551 121.223 0.000 0.000 2.083 135 L HA 0.016 4.533 4.340 0.295 0.000 0.209 135 L C 2.312 179.178 176.870 -0.006 0.000 1.083 135 L CA 2.058 56.852 54.840 -0.077 0.000 0.752 135 L CB -1.423 40.478 42.059 -0.263 0.000 0.899 135 L HN -0.032 nan 8.230 nan 0.000 0.433 136 A N 0.528 123.368 122.820 0.034 0.000 1.877 136 A HA -0.065 4.433 4.320 0.295 0.000 0.216 136 A C 2.312 179.953 177.584 0.095 0.000 1.186 136 A CA 2.005 54.092 52.037 0.084 0.000 0.620 136 A CB -1.040 18.042 19.000 0.137 0.000 0.822 136 A HN 0.524 nan 8.150 nan 0.000 0.443 137 L N -0.953 120.324 121.223 0.091 0.000 2.042 137 L HA -0.201 4.316 4.340 0.295 0.000 0.210 137 L C 2.730 179.629 176.870 0.049 0.000 1.076 137 L CA 1.456 56.330 54.840 0.055 0.000 0.749 137 L CB -0.454 41.610 42.059 0.009 0.000 0.893 137 L HN 0.344 nan 8.230 nan 0.000 0.432 138 R N -0.523 120.005 120.500 0.045 0.000 2.237 138 R HA -0.059 4.459 4.340 0.295 0.000 0.219 138 R C 2.048 178.433 176.300 0.141 0.000 1.080 138 R CA 0.916 57.074 56.100 0.095 0.000 0.995 138 R CB -0.158 30.175 30.300 0.055 0.000 0.875 138 R HN 0.436 nan 8.270 nan 0.000 0.462 139 M N 0.081 119.719 119.600 0.062 0.000 2.514 139 M HA 0.032 4.689 4.480 0.295 0.000 0.258 139 M C 0.311 176.602 176.300 -0.016 0.000 1.119 139 M CA 0.374 55.669 55.300 -0.008 0.000 1.111 139 M CB 0.609 33.215 32.600 0.009 0.000 1.390 139 M HN -0.202 nan 8.290 nan 0.000 0.475 140 V N 3.976 123.931 119.914 0.068 0.000 2.479 140 V HA 0.074 4.372 4.120 0.295 0.000 0.281 140 V C 0.092 176.227 176.094 0.068 0.000 1.031 140 V CA 0.335 62.691 62.300 0.094 0.000 1.038 140 V CB -0.649 31.243 31.823 0.114 0.000 0.981 140 V HN 0.387 nan 8.190 nan 0.000 0.478 141 K N 4.629 125.051 120.400 0.036 0.000 2.642 141 K HA 0.548 5.045 4.320 0.295 0.000 0.290 141 K C -3.400 173.217 176.600 0.029 0.000 1.006 141 K CA -2.089 54.218 56.287 0.033 0.000 0.869 141 K CB 1.650 34.130 32.500 -0.034 0.000 1.499 141 K HN 0.177 nan 8.250 nan 0.000 0.403 142 P HA 0.014 nan 4.420 nan 0.000 0.264 142 P C 0.601 177.906 177.300 0.009 0.000 1.183 142 P CA 1.842 64.959 63.100 0.027 0.000 0.763 142 P CB 0.530 32.246 31.700 0.025 0.000 0.807 143 G N 2.612 111.417 108.800 0.008 0.000 2.241 143 G HA2 -0.272 3.865 3.960 0.295 0.000 0.244 143 G HA3 -0.272 3.865 3.960 0.295 0.000 0.244 143 G C 0.265 175.159 174.900 -0.011 0.000 0.998 143 G CA -0.195 44.903 45.100 -0.003 0.000 0.621 143 G HN 0.595 nan 8.290 nan 0.000 0.519 144 I N 1.452 122.015 120.570 -0.013 0.000 2.638 144 I HA 0.313 4.660 4.170 0.295 0.000 0.286 144 I C 0.280 176.387 176.117 -0.016 0.000 1.088 144 I CA -0.716 60.573 61.300 -0.019 0.000 1.397 144 I CB 0.603 38.589 38.000 -0.024 0.000 1.414 144 I HN 0.206 nan 8.210 nan 0.000 0.566 145 N N 5.769 124.453 118.700 -0.025 0.000 2.479 145 N HA 0.184 5.101 4.740 0.295 0.000 0.285 145 N C 0.806 176.285 175.510 -0.051 0.000 1.075 145 N CA -0.294 52.733 53.050 -0.039 0.000 0.967 145 N CB 1.645 40.109 38.487 -0.037 0.000 1.137 145 N HN 0.659 nan 8.380 nan 0.000 0.472 146 L N 2.537 123.707 121.223 -0.088 0.000 2.187 146 L HA -0.166 4.351 4.340 0.295 0.000 0.213 146 L C 2.519 179.331 176.870 -0.095 0.000 1.100 146 L CA 1.072 55.840 54.840 -0.120 0.000 0.765 146 L CB -0.217 41.717 42.059 -0.208 0.000 0.904 146 L HN 0.606 nan 8.230 nan 0.000 0.437 147 R N 0.587 121.037 120.500 -0.083 0.000 2.091 147 R HA -0.202 4.316 4.340 0.295 0.000 0.238 147 R C 2.066 178.342 176.300 -0.039 0.000 1.136 147 R CA 1.689 57.746 56.100 -0.071 0.000 0.959 147 R CB -0.059 30.208 30.300 -0.056 0.000 0.856 147 R HN 0.436 nan 8.270 nan 0.000 0.437 148 E N 0.131 120.316 120.200 -0.026 0.000 2.110 148 E HA -0.189 4.338 4.350 0.295 0.000 0.193 148 E C 2.017 178.622 176.600 0.009 0.000 0.988 148 E CA 1.445 57.842 56.400 -0.006 0.000 0.804 148 E CB -0.079 29.615 29.700 -0.008 0.000 0.745 148 E HN 0.446 nan 8.360 nan 0.000 0.458 149 I N 0.774 121.348 120.570 0.006 0.000 2.202 149 I HA -0.147 4.200 4.170 0.295 0.000 0.242 149 I C 2.596 178.744 176.117 0.052 0.000 1.091 149 I CA 1.100 62.421 61.300 0.035 0.000 1.368 149 I CB -0.634 37.395 38.000 0.049 0.000 1.058 149 I HN 0.158 nan 8.210 nan 0.000 0.410 150 G N 0.751 109.557 108.800 0.011 0.000 2.446 150 G HA2 -0.262 3.876 3.960 0.295 0.000 0.217 150 G HA3 -0.262 3.876 3.960 0.295 0.000 0.217 150 G C 1.878 176.823 174.900 0.075 0.000 1.168 150 G CA 0.898 46.009 45.100 0.019 0.000 0.771 150 G HN 0.485 nan 8.290 nan 0.000 0.551 151 A N 1.097 123.947 122.820 0.050 0.000 1.940 151 A HA 0.236 4.734 4.320 0.295 0.000 0.219 151 A C 2.802 180.445 177.584 0.099 0.000 1.176 151 A CA 2.339 54.422 52.037 0.077 0.000 0.631 151 A CB -0.732 18.297 19.000 0.050 0.000 0.814 151 A HN 0.807 nan 8.150 nan 0.000 0.446 152 A N -0.188 122.685 122.820 0.088 0.000 1.930 152 A HA -0.017 4.480 4.320 0.295 0.000 0.217 152 A C 2.108 179.780 177.584 0.146 0.000 1.175 152 A CA 1.366 53.463 52.037 0.100 0.000 0.627 152 A CB -0.554 18.485 19.000 0.065 0.000 0.815 152 A HN 0.490 nan 8.150 nan 0.000 0.443 153 I N -0.550 120.112 120.570 0.154 0.000 2.142 153 I HA -0.331 4.016 4.170 0.295 0.000 0.240 153 I C 2.837 179.104 176.117 0.250 0.000 1.078 153 I CA 1.956 63.378 61.300 0.203 0.000 1.343 153 I CB -0.372 37.761 38.000 0.222 0.000 1.046 153 I HN 0.542 nan 8.210 nan 0.000 0.405 154 Q N 1.416 121.349 119.800 0.221 0.000 2.084 154 Q HA -0.253 4.265 4.340 0.295 0.000 0.202 154 Q C 2.182 178.283 176.000 0.170 0.000 0.978 154 Q CA 1.708 57.635 55.803 0.205 0.000 0.844 154 Q CB 0.046 28.910 28.738 0.209 0.000 0.898 154 Q HN 0.416 nan 8.270 nan 0.000 0.426 155 K N -0.321 120.175 120.400 0.160 0.000 2.057 155 K HA -0.170 4.327 4.320 0.295 0.000 0.207 155 K C 1.940 178.627 176.600 0.145 0.000 1.049 155 K CA 1.480 57.844 56.287 0.129 0.000 0.931 155 K CB -0.308 32.263 32.500 0.118 0.000 0.714 155 K HN 0.214 nan 8.250 nan 0.000 0.440 156 F N 1.394 121.375 119.950 0.052 0.000 2.102 156 F HA -0.214 4.490 4.527 0.295 0.000 0.298 156 F C 1.958 177.781 175.800 0.039 0.000 1.105 156 F CA 1.147 59.172 58.000 0.041 0.000 1.239 156 F CB -0.266 38.765 39.000 0.052 0.000 0.991 156 F HN -0.280 nan 8.300 nan 0.000 0.474 157 V N 0.584 120.584 119.914 0.144 0.000 2.295 157 V HA -0.282 4.016 4.120 0.295 0.000 0.246 157 V C 2.230 178.310 176.094 -0.023 0.000 1.049 157 V CA 2.335 64.680 62.300 0.075 0.000 1.024 157 V CB -0.692 31.263 31.823 0.219 0.000 0.648 157 V HN 0.353 nan 8.190 nan 0.000 0.447 158 E N 0.214 120.421 120.200 0.012 0.000 2.150 158 E HA -0.151 4.376 4.350 0.295 0.000 0.193 158 E C 2.266 178.807 176.600 -0.099 0.000 0.985 158 E CA 1.116 57.507 56.400 -0.015 0.000 0.814 158 E CB -0.302 29.412 29.700 0.024 0.000 0.752 158 E HN 0.600 nan 8.360 nan 0.000 0.466 159 A N 1.477 124.215 122.820 -0.136 0.000 2.019 159 A HA -0.173 4.324 4.320 0.295 0.000 0.219 159 A C 1.737 179.154 177.584 -0.279 0.000 1.164 159 A CA 1.075 53.006 52.037 -0.176 0.000 0.644 159 A CB -0.117 18.786 19.000 -0.161 0.000 0.805 159 A HN 0.059 nan 8.150 nan 0.000 0.449 160 E N -1.164 118.787 120.200 -0.416 0.000 2.489 160 E HA 0.165 4.692 4.350 0.295 0.000 0.193 160 E C 1.189 177.338 176.600 -0.752 0.000 1.057 160 E CA 0.636 56.658 56.400 -0.630 0.000 0.866 160 E CB -0.191 29.001 29.700 -0.847 0.000 0.916 160 E HN 0.788 nan 8.360 nan 0.000 0.500 161 G N 1.105 109.654 108.800 -0.419 0.000 2.143 161 G HA2 -0.254 3.883 3.960 0.295 0.000 0.249 161 G HA3 -0.254 3.883 3.960 0.295 0.000 0.249 161 G C 0.009 174.876 174.900 -0.055 0.000 0.981 161 G CA 0.084 45.038 45.100 -0.243 0.000 0.665 161 G HN 0.121 nan 8.290 nan 0.000 0.528 162 F N 0.986 120.913 119.950 -0.038 0.000 2.525 162 F HA 0.866 5.570 4.527 0.295 0.000 0.346 162 F C 0.911 176.707 175.800 -0.005 0.000 1.072 162 F CA -1.450 56.539 58.000 -0.018 0.000 1.033 162 F CB 1.466 40.456 39.000 -0.017 0.000 1.324 162 F HN 0.424 nan 8.300 nan 0.000 0.491 163 S N -0.672 115.159 115.700 0.218 0.000 2.595 163 S HA 0.818 5.465 4.470 0.295 0.000 0.281 163 S C -1.524 173.138 174.600 0.103 0.000 1.117 163 S CA -0.804 57.467 58.200 0.118 0.000 0.873 163 S CB 1.611 64.852 63.200 0.069 0.000 1.108 163 S HN 0.305 nan 8.310 nan 0.000 0.477 164 V N 2.092 122.058 119.914 0.087 0.000 2.398 164 V HA 0.391 4.688 4.120 0.295 0.000 0.286 164 V C -0.080 176.043 176.094 0.050 0.000 1.026 164 V CA -0.800 61.562 62.300 0.105 0.000 0.868 164 V CB 1.507 33.436 31.823 0.176 0.000 0.982 164 V HN 0.825 nan 8.190 nan 0.000 0.443 165 V N 6.953 126.917 119.914 0.084 0.000 2.529 165 V HA 0.149 4.446 4.120 0.295 0.000 0.292 165 V C 1.465 177.600 176.094 0.069 0.000 1.028 165 V CA -0.135 62.208 62.300 0.071 0.000 1.074 165 V CB 0.740 32.640 31.823 0.128 0.000 0.958 165 V HN 0.813 nan 8.190 nan 0.000 0.481 166 R N 3.165 123.618 120.500 -0.080 0.000 2.173 166 R HA 0.021 4.538 4.340 0.295 0.000 0.208 166 R C 1.600 177.914 176.300 0.023 0.000 1.035 166 R CA 0.504 56.479 56.100 -0.207 0.000 1.004 166 R CB 0.028 30.089 30.300 -0.399 0.000 0.917 166 R HN 0.703 nan 8.270 nan 0.000 0.462 167 E N -0.612 119.559 120.200 -0.049 0.000 2.427 167 E HA 0.019 4.546 4.350 0.295 0.000 0.196 167 E C -0.367 175.974 176.600 -0.432 0.000 1.028 167 E CA 0.656 56.907 56.400 -0.249 0.000 0.864 167 E CB 0.118 29.576 29.700 -0.403 0.000 0.813 167 E HN 0.240 nan 8.360 nan 0.000 0.514 168 Y N -1.254 119.128 120.300 0.136 0.000 2.570 168 Y HA 0.509 5.224 4.550 0.276 0.000 0.345 168 Y C -0.080 175.964 175.900 0.239 0.000 1.014 168 Y CA -1.346 56.849 58.100 0.159 0.000 1.063 168 Y CB 1.658 40.196 38.460 0.130 0.000 1.272 168 Y HN -0.026 nan 8.280 nan 0.000 0.477 169 C N -0.987 118.553 119.300 0.400 0.000 3.288 169 C HA 0.926 5.564 4.460 0.295 0.000 0.318 169 C C 0.436 175.646 174.990 0.366 0.000 1.356 169 C CA -0.844 58.328 59.018 0.257 0.000 1.359 169 C CB 0.976 28.751 27.740 0.058 0.000 1.688 169 C HN 1.126 nan 8.230 nan 0.000 0.467 170 G N -0.010 108.926 108.800 0.227 0.000 2.653 170 G HA2 0.601 4.738 3.960 0.295 0.000 0.265 170 G HA3 0.601 4.738 3.960 0.295 0.000 0.265 170 G C -0.718 174.343 174.900 0.269 0.000 1.237 170 G CA 0.179 45.453 45.100 0.290 0.000 0.946 170 G HN 1.561 nan 8.290 nan 0.000 0.522 171 H N -3.546 115.644 119.070 0.201 0.000 3.079 171 H HA 0.554 5.274 4.556 0.273 0.000 0.356 171 H C 0.235 175.683 175.328 0.201 0.000 1.221 171 H CA -0.735 55.412 56.048 0.166 0.000 1.185 171 H CB 0.463 30.352 29.762 0.212 0.000 1.882 171 H HN 0.820 nan 8.280 nan 0.000 0.543 172 G N 0.960 109.894 108.800 0.224 0.000 2.562 172 G HA2 0.331 4.469 3.960 0.295 0.000 0.233 172 G HA3 0.331 4.469 3.960 0.295 0.000 0.233 172 G C -0.491 174.551 174.900 0.237 0.000 1.266 172 G CA 0.126 45.359 45.100 0.221 0.000 0.852 172 G HN 0.881 nan 8.290 nan 0.000 0.581 173 I N 0.516 121.197 120.570 0.185 0.000 2.842 173 I HA 0.650 4.997 4.170 0.295 0.000 0.297 173 I C 0.330 176.546 176.117 0.164 0.000 1.380 173 I CA 0.100 61.495 61.300 0.158 0.000 1.018 173 I CB 1.793 39.884 38.000 0.151 0.000 1.311 173 I HN 0.961 nan 8.210 nan 0.000 0.439 174 G N 5.175 114.067 108.800 0.153 0.000 2.927 174 G HA2 0.131 4.268 3.960 0.295 0.000 0.111 174 G HA3 0.131 4.268 3.960 0.295 0.000 0.111 174 G C 0.222 175.195 174.900 0.120 0.000 1.198 174 G CA -0.381 44.884 45.100 0.276 0.000 1.382 174 G HN 0.517 nan 8.290 nan 0.000 0.663 175 R N 0.560 120.945 120.500 -0.191 0.000 2.152 175 R HA 0.104 4.622 4.340 0.295 0.000 0.232 175 R C 1.357 177.655 176.300 -0.004 0.000 1.117 175 R CA 0.945 56.868 56.100 -0.295 0.000 0.981 175 R CB -0.239 29.838 30.300 -0.372 0.000 0.870 175 R HN 0.394 nan 8.270 nan 0.000 0.451 176 G N -0.880 107.885 108.800 -0.058 0.000 2.410 176 G HA2 0.187 4.324 3.960 0.295 0.000 0.330 176 G HA3 0.187 4.324 3.960 0.295 0.000 0.330 176 G C -0.113 174.494 174.900 -0.488 0.000 1.142 176 G CA -0.674 44.338 45.100 -0.146 0.000 0.902 176 G HN -0.043 nan 8.290 nan 0.000 0.491 177 F N 0.890 120.321 119.950 -0.864 0.000 2.084 177 F HA 0.061 4.798 4.527 0.351 0.000 0.296 177 F C 0.756 176.143 175.800 -0.688 0.000 1.111 177 F CA 0.739 58.150 58.000 -0.982 0.000 1.224 177 F CB -0.496 38.042 39.000 -0.771 0.000 0.991 177 F HN 0.408 nan 8.300 nan 0.000 0.471 178 H N 0.386 119.375 119.070 -0.134 0.000 2.551 178 H HA 0.490 5.055 4.556 0.015 0.000 0.321 178 H C -0.566 174.771 175.328 0.015 0.000 1.028 178 H CA -0.639 55.338 56.048 -0.117 0.000 1.215 178 H CB 0.908 30.491 29.762 -0.298 0.000 1.414 178 H HN 0.169 nan 8.280 nan 0.000 0.480 179 E N 1.542 121.849 120.200 0.178 0.000 2.378 179 E HA 0.248 4.775 4.350 0.295 0.000 0.265 179 E C -0.432 176.248 176.600 0.134 0.000 0.932 179 E CA -1.122 55.356 56.400 0.130 0.000 0.795 179 E CB 2.061 31.829 29.700 0.113 0.000 1.296 179 E HN 0.546 nan 8.360 nan 0.000 0.438 180 E N 2.206 122.460 120.200 0.090 0.000 2.415 180 E HA 0.070 4.597 4.350 0.295 0.000 0.262 180 E C -2.059 174.577 176.600 0.061 0.000 1.038 180 E CA -1.159 55.277 56.400 0.060 0.000 0.921 180 E CB 0.260 29.983 29.700 0.037 0.000 0.950 180 E HN 0.188 nan 8.360 nan 0.000 0.438 181 P HA 0.092 nan 4.420 nan 0.000 0.283 181 P C -0.913 176.372 177.300 -0.025 0.000 1.278 181 P CA -0.577 62.496 63.100 -0.045 0.000 0.834 181 P CB 0.811 32.424 31.700 -0.146 0.000 1.150 182 Q N -0.349 119.429 119.800 -0.036 0.000 2.352 182 Q HA 0.301 4.818 4.340 0.295 0.000 0.260 182 Q C -0.518 175.402 176.000 -0.134 0.000 0.976 182 Q CA -0.235 55.547 55.803 -0.035 0.000 0.881 182 Q CB 0.687 29.398 28.738 -0.044 0.000 1.235 182 Q HN 0.190 nan 8.270 nan 0.000 0.419 183 V N 4.319 124.148 119.914 -0.141 0.000 2.276 183 V HA 0.138 4.435 4.120 0.295 0.000 0.268 183 V C -0.499 175.341 176.094 -0.423 0.000 1.032 183 V CA -0.558 61.588 62.300 -0.257 0.000 0.810 183 V CB 0.426 32.142 31.823 -0.178 0.000 1.060 183 V HN 0.577 nan 8.190 nan 0.000 0.446 184 L N 3.114 124.090 121.223 -0.411 0.000 2.485 184 L HA 0.227 4.744 4.340 0.295 0.000 0.275 184 L C 1.014 177.568 176.870 -0.527 0.000 1.207 184 L CA 0.747 55.257 54.840 -0.551 0.000 0.855 184 L CB -0.199 41.401 42.059 -0.766 0.000 1.114 184 L HN 0.562 nan 8.230 nan 0.000 0.485 185 H N 2.272 121.339 119.070 -0.005 0.000 2.524 185 H HA 0.302 5.036 4.556 0.297 0.000 0.299 185 H C -1.111 174.357 175.328 0.234 0.000 1.074 185 H CA -0.191 55.938 56.048 0.135 0.000 1.115 185 H CB -0.289 29.600 29.762 0.211 0.000 1.522 185 H HN 0.536 nan 8.280 nan 0.000 0.543 186 Y N -3.440 116.923 120.300 0.106 0.000 2.638 186 Y HA 0.362 5.089 4.550 0.295 0.000 0.335 186 Y C -1.163 174.764 175.900 0.044 0.000 1.155 186 Y CA -2.095 56.056 58.100 0.085 0.000 1.046 186 Y CB 0.715 39.224 38.460 0.081 0.000 1.303 186 Y HN -0.154 nan 8.280 nan 0.000 0.460 187 D N 1.101 121.602 120.400 0.169 0.000 2.389 187 D HA 0.424 5.241 4.640 0.295 0.000 0.247 187 D C -0.771 175.569 176.300 0.067 0.000 1.128 187 D CA 0.667 54.705 54.000 0.063 0.000 0.884 187 D CB 0.994 41.845 40.800 0.086 0.000 1.194 187 D HN 0.775 nan 8.370 nan 0.000 0.441 188 S N 2.516 118.196 115.700 -0.033 0.000 2.548 188 S HA 0.317 4.964 4.470 0.295 0.000 0.276 188 S C 0.574 175.162 174.600 -0.020 0.000 1.129 188 S CA -0.798 57.397 58.200 -0.009 0.000 0.931 188 S CB 1.080 64.236 63.200 -0.073 0.000 1.068 188 S HN 0.519 nan 8.310 nan 0.000 0.480 189 R N 2.060 122.562 120.500 0.003 0.000 2.241 189 R HA 0.005 4.522 4.340 0.295 0.000 0.224 189 R C 1.219 177.509 176.300 -0.017 0.000 1.101 189 R CA 1.272 57.369 56.100 -0.005 0.000 0.995 189 R CB -0.013 30.290 30.300 0.005 0.000 0.870 189 R HN 0.690 nan 8.270 nan 0.000 0.463 190 E N -0.060 120.127 120.200 -0.023 0.000 2.435 190 E HA -0.009 4.519 4.350 0.295 0.000 0.195 190 E C -0.166 176.403 176.600 -0.051 0.000 1.029 190 E CA 0.441 56.822 56.400 -0.031 0.000 0.865 190 E CB 0.418 30.101 29.700 -0.027 0.000 0.833 190 E HN 0.123 nan 8.360 nan 0.000 0.510 191 T N 1.740 116.253 114.554 -0.068 0.000 2.743 191 T HA 0.225 4.753 4.350 0.295 0.000 0.293 191 T C -0.169 174.490 174.700 -0.069 0.000 0.945 191 T CA -0.401 61.646 62.100 -0.089 0.000 1.030 191 T CB 0.506 69.298 68.868 -0.126 0.000 0.912 191 T HN -0.058 nan 8.240 nan 0.000 0.483 192 N N 3.277 121.938 118.700 -0.065 0.000 2.751 192 N HA 0.255 5.173 4.740 0.295 0.000 0.238 192 N C -1.762 173.714 175.510 -0.056 0.000 1.351 192 N CA -0.303 52.716 53.050 -0.052 0.000 0.751 192 N CB 0.783 39.248 38.487 -0.037 0.000 1.342 192 N HN 0.299 nan 8.380 nan 0.000 0.540 193 V N 2.267 122.138 119.914 -0.071 0.000 2.447 193 V HA 0.419 4.717 4.120 0.295 0.000 0.292 193 V C -0.104 175.951 176.094 -0.066 0.000 1.021 193 V CA -0.817 61.437 62.300 -0.077 0.000 0.850 193 V CB 1.765 33.515 31.823 -0.121 0.000 1.005 193 V HN 0.201 nan 8.190 nan 0.000 0.426 194 V N 6.323 126.213 119.914 -0.040 0.000 2.406 194 V HA 0.357 4.654 4.120 0.295 0.000 0.272 194 V C 0.356 176.444 176.094 -0.009 0.000 1.043 194 V CA -0.387 61.898 62.300 -0.024 0.000 0.915 194 V CB 1.314 33.129 31.823 -0.014 0.000 0.988 194 V HN 0.627 nan 8.190 nan 0.000 0.466 195 L N 5.864 127.091 121.223 0.006 0.000 2.439 195 L HA 0.425 4.942 4.340 0.295 0.000 0.269 195 L C 0.282 177.182 176.870 0.050 0.000 1.179 195 L CA -0.037 54.832 54.840 0.048 0.000 0.828 195 L CB 0.371 42.489 42.059 0.098 0.000 1.106 195 L HN 0.530 nan 8.230 nan 0.000 0.467 196 K N 2.149 122.590 120.400 0.068 0.000 2.477 196 K HA 0.491 4.988 4.320 0.295 0.000 0.255 196 K C -2.605 174.032 176.600 0.062 0.000 0.952 196 K CA -2.184 54.134 56.287 0.052 0.000 0.826 196 K CB 1.762 34.286 32.500 0.040 0.000 1.331 196 K HN 0.124 nan 8.250 nan 0.000 0.437 197 P HA 0.035 nan 4.420 nan 0.000 0.265 197 P C 0.679 178.000 177.300 0.035 0.000 1.193 197 P CA 0.964 64.085 63.100 0.034 0.000 0.765 197 P CB 0.363 32.075 31.700 0.020 0.000 0.823 198 G N 1.603 110.420 108.800 0.028 0.000 2.195 198 G HA2 -0.260 3.877 3.960 0.295 0.000 0.246 198 G HA3 -0.260 3.877 3.960 0.295 0.000 0.246 198 G C 0.185 175.117 174.900 0.053 0.000 0.984 198 G CA -0.302 44.814 45.100 0.027 0.000 0.633 198 G HN 0.451 nan 8.290 nan 0.000 0.525 199 M N 2.177 121.829 119.600 0.087 0.000 2.228 199 M HA 0.437 5.094 4.480 0.295 0.000 0.351 199 M C 0.745 177.119 176.300 0.124 0.000 1.233 199 M CA 0.956 56.346 55.300 0.149 0.000 1.129 199 M CB 0.824 33.569 32.600 0.241 0.000 1.604 199 M HN 0.407 nan 8.290 nan 0.000 0.457 200 T N 1.258 115.898 114.554 0.143 0.000 2.812 200 T HA 0.809 5.336 4.350 0.295 0.000 0.282 200 T C -0.785 174.016 174.700 0.167 0.000 0.990 200 T CA -0.769 61.360 62.100 0.048 0.000 0.960 200 T CB 0.913 69.809 68.868 0.047 0.000 0.948 200 T HN 0.597 nan 8.240 nan 0.000 0.438 201 F N -1.072 118.881 119.950 0.006 0.000 2.741 201 F HA 0.798 5.494 4.527 0.281 0.000 0.313 201 F C -0.477 175.287 175.800 -0.060 0.000 1.153 201 F CA -1.178 56.801 58.000 -0.034 0.000 0.931 201 F CB 0.911 39.901 39.000 -0.017 0.000 1.335 201 F HN 0.723 nan 8.300 nan 0.000 0.460 202 T N -0.161 114.453 114.554 0.100 0.000 2.943 202 T HA 0.825 5.352 4.350 0.295 0.000 0.284 202 T C -0.707 174.155 174.700 0.270 0.000 1.015 202 T CA -0.626 61.495 62.100 0.036 0.000 1.042 202 T CB 1.522 70.272 68.868 -0.197 0.000 1.055 202 T HN 0.714 nan 8.240 nan 0.000 0.500 203 I N 2.076 122.801 120.570 0.259 0.000 2.466 203 I HA 0.416 4.763 4.170 0.295 0.000 0.289 203 I C -0.136 176.151 176.117 0.284 0.000 1.026 203 I CA -0.718 60.804 61.300 0.371 0.000 1.078 203 I CB 1.968 40.167 38.000 0.333 0.000 1.249 203 I HN 0.968 nan 8.210 nan 0.000 0.429 204 E N 5.821 126.205 120.200 0.307 0.000 3.844 204 E HA 0.240 4.767 4.350 0.295 0.000 0.260 204 E C -2.948 173.467 176.600 -0.308 0.000 1.163 204 E CA -1.444 54.998 56.400 0.069 0.000 1.261 204 E CB 0.707 30.535 29.700 0.212 0.000 1.261 204 E HN 0.201 nan 8.360 nan 0.000 0.399 205 P HA 0.030 nan 4.420 nan 0.000 0.268 205 P C -0.307 176.896 177.300 -0.161 0.000 1.204 205 P CA 0.185 62.887 63.100 -0.663 0.000 0.768 205 P CB 0.787 32.283 31.700 -0.339 0.000 0.842 206 M N 2.861 122.439 119.600 -0.037 0.000 2.129 206 M HA 0.340 4.997 4.480 0.295 0.000 0.348 206 M C -0.515 175.807 176.300 0.038 0.000 1.116 206 M CA -0.706 54.605 55.300 0.018 0.000 1.022 206 M CB 1.636 34.270 32.600 0.058 0.000 1.599 206 M HN 0.041 nan 8.290 nan 0.000 0.449 207 V N 3.844 123.765 119.914 0.011 0.000 2.487 207 V HA 0.434 4.732 4.120 0.295 0.000 0.298 207 V C -0.535 175.521 176.094 -0.064 0.000 1.028 207 V CA -1.000 61.307 62.300 0.011 0.000 0.860 207 V CB 1.855 33.700 31.823 0.037 0.000 0.991 207 V HN 0.756 nan 8.190 nan 0.000 0.427 208 N N 2.640 121.313 118.700 -0.046 0.000 2.443 208 N HA 0.551 5.468 4.740 0.295 0.000 0.295 208 N C 0.909 176.325 175.510 -0.156 0.000 1.076 208 N CA -0.100 52.898 53.050 -0.088 0.000 0.919 208 N CB 2.101 40.574 38.487 -0.023 0.000 1.176 208 N HN 0.705 nan 8.380 nan 0.000 0.487 209 A N 1.235 123.902 122.820 -0.254 0.000 1.969 209 A HA 0.129 4.627 4.320 0.295 0.000 0.218 209 A C 1.263 178.896 177.584 0.083 0.000 1.169 209 A CA 1.624 53.506 52.037 -0.258 0.000 0.635 209 A CB -0.577 18.276 19.000 -0.245 0.000 0.810 209 A HN 0.640 nan 8.150 nan 0.000 0.445 210 G N -0.564 108.255 108.800 0.032 0.000 3.075 210 G HA2 0.432 4.570 3.960 0.295 0.000 0.156 210 G HA3 0.432 4.570 3.960 0.295 0.000 0.156 210 G C -0.152 174.779 174.900 0.051 0.000 1.403 210 G CA -0.612 44.520 45.100 0.054 0.000 1.033 210 G HN 0.354 nan 8.290 nan 0.000 0.589 211 K N 0.379 120.797 120.400 0.030 0.000 2.168 211 K HA 0.182 4.679 4.320 0.295 0.000 0.258 211 K C 1.402 178.010 176.600 0.014 0.000 1.010 211 K CA -0.172 56.128 56.287 0.022 0.000 0.929 211 K CB 1.437 33.944 32.500 0.012 0.000 0.998 211 K HN 0.557 nan 8.250 nan 0.000 0.479 212 K N 0.396 120.799 120.400 0.006 0.000 2.288 212 K HA -0.046 4.451 4.320 0.295 0.000 0.201 212 K C -0.293 176.302 176.600 -0.008 0.000 1.048 212 K CA 0.925 57.210 56.287 -0.003 0.000 0.956 212 K CB 0.118 32.602 32.500 -0.027 0.000 0.746 212 K HN 0.364 nan 8.250 nan 0.000 0.461 213 E N 1.832 122.026 120.200 -0.009 0.000 2.392 213 E HA 0.173 4.700 4.350 0.295 0.000 0.264 213 E C 0.080 176.682 176.600 0.003 0.000 1.024 213 E CA -0.020 56.374 56.400 -0.010 0.000 0.903 213 E CB 0.691 30.385 29.700 -0.011 0.000 0.963 213 E HN 0.441 nan 8.360 nan 0.000 0.432 214 I N -1.351 119.224 120.570 0.008 0.000 3.108 214 I HA 0.704 5.051 4.170 0.295 0.000 0.312 214 I C -0.606 175.524 176.117 0.022 0.000 1.095 214 I CA -1.327 59.988 61.300 0.024 0.000 1.000 214 I CB 2.268 40.300 38.000 0.054 0.000 1.229 214 I HN 0.274 nan 8.210 nan 0.000 0.454 215 R N 1.209 121.728 120.500 0.032 0.000 2.604 215 R HA 0.518 5.036 4.340 0.295 0.000 0.281 215 R C -1.513 174.814 176.300 0.045 0.000 1.020 215 R CA -0.374 55.743 56.100 0.028 0.000 0.899 215 R CB 2.418 32.730 30.300 0.019 0.000 1.205 215 R HN 0.884 nan 8.270 nan 0.000 0.450 216 T N 5.096 119.676 114.554 0.044 0.000 2.799 216 T HA 0.323 4.850 4.350 0.295 0.000 0.286 216 T C 0.484 175.208 174.700 0.041 0.000 0.973 216 T CA -0.621 61.514 62.100 0.059 0.000 1.035 216 T CB 0.846 69.748 68.868 0.056 0.000 0.932 216 T HN 0.324 nan 8.240 nan 0.000 0.469 217 M N 2.273 121.908 119.600 0.058 0.000 2.157 217 M HA 0.259 4.916 4.480 0.295 0.000 0.304 217 M C 1.425 177.743 176.300 0.029 0.000 1.171 217 M CA -0.065 55.264 55.300 0.048 0.000 1.157 217 M CB -0.048 32.593 32.600 0.068 0.000 1.403 217 M HN 0.556 nan 8.290 nan 0.000 0.473 218 K N 0.567 120.980 120.400 0.022 0.000 2.439 218 K HA -0.131 4.366 4.320 0.295 0.000 0.197 218 K C 0.897 177.500 176.600 0.004 0.000 1.041 218 K CA 0.877 57.166 56.287 0.004 0.000 0.970 218 K CB -0.133 32.370 32.500 0.005 0.000 0.773 218 K HN 0.609 nan 8.250 nan 0.000 0.479 219 D N -0.594 119.829 120.400 0.039 0.000 2.371 219 D HA -0.037 4.780 4.640 0.295 0.000 0.221 219 D C 1.169 177.471 176.300 0.003 0.000 0.986 219 D CA 0.879 54.919 54.000 0.068 0.000 0.899 219 D CB -0.097 40.788 40.800 0.141 0.000 0.902 219 D HN 0.186 nan 8.370 nan 0.000 0.530 220 G N -0.929 107.825 108.800 -0.077 0.000 2.179 220 G HA2 -0.320 3.817 3.960 0.295 0.000 0.260 220 G HA3 -0.320 3.817 3.960 0.295 0.000 0.260 220 G C 0.579 175.229 174.900 -0.418 0.000 0.977 220 G CA 0.411 45.337 45.100 -0.291 0.000 0.641 220 G HN 0.445 nan 8.290 nan 0.000 0.533 221 W N -0.586 120.780 121.300 0.111 0.000 4.168 221 W HA 0.316 5.146 4.660 0.283 0.000 0.211 221 W C 1.094 177.730 176.519 0.195 0.000 1.002 221 W CA 0.464 57.919 57.345 0.183 0.000 1.903 221 W CB 0.167 29.751 29.460 0.207 0.000 0.828 221 W HN 0.137 nan 8.180 nan 0.000 0.876 222 T N 2.871 117.655 114.554 0.383 0.000 2.834 222 T HA 0.305 4.833 4.350 0.295 0.000 0.298 222 T C -0.138 174.662 174.700 0.167 0.000 0.966 222 T CA 0.181 62.432 62.100 0.252 0.000 1.141 222 T CB 0.964 69.940 68.868 0.179 0.000 0.905 222 T HN -0.352 nan 8.240 nan 0.000 0.535 223 V N 5.275 125.258 119.914 0.116 0.000 2.398 223 V HA 0.452 4.749 4.120 0.295 0.000 0.286 223 V C 0.218 176.336 176.094 0.039 0.000 1.026 223 V CA -0.736 61.607 62.300 0.072 0.000 0.868 223 V CB 1.467 33.312 31.823 0.037 0.000 0.982 223 V HN 0.756 nan 8.190 nan 0.000 0.443 224 K N 1.608 122.032 120.400 0.041 0.000 2.350 224 K HA 0.597 5.094 4.320 0.295 0.000 0.241 224 K C -0.095 176.517 176.600 0.020 0.000 0.994 224 K CA -0.783 55.519 56.287 0.025 0.000 0.839 224 K CB 2.088 34.604 32.500 0.025 0.000 1.244 224 K HN 0.780 nan 8.250 nan 0.000 0.443 225 T N -0.832 113.728 114.554 0.010 0.000 2.916 225 T HA 0.083 4.610 4.350 0.295 0.000 0.303 225 T C 0.970 175.675 174.700 0.009 0.000 1.025 225 T CA -0.256 61.848 62.100 0.007 0.000 1.142 225 T CB 0.748 69.615 68.868 -0.003 0.000 0.947 225 T HN 0.469 nan 8.240 nan 0.000 0.544 226 K N 1.321 121.726 120.400 0.009 0.000 2.097 226 K HA -0.128 4.369 4.320 0.295 0.000 0.206 226 K C 1.561 178.164 176.600 0.006 0.000 1.049 226 K CA 1.799 58.091 56.287 0.007 0.000 0.933 226 K CB -0.129 32.374 32.500 0.004 0.000 0.717 226 K HN 0.858 nan 8.250 nan 0.000 0.442 227 D N -0.358 120.045 120.400 0.005 0.000 2.339 227 D HA -0.044 4.774 4.640 0.295 0.000 0.217 227 D C 0.040 176.343 176.300 0.004 0.000 1.050 227 D CA 0.015 54.018 54.000 0.005 0.000 0.856 227 D CB -0.018 40.786 40.800 0.007 0.000 0.922 227 D HN 0.041 nan 8.370 nan 0.000 0.518 228 R N -0.412 120.089 120.500 0.003 0.000 3.953 228 R HA -0.162 4.355 4.340 0.295 0.000 0.340 228 R C 0.004 176.302 176.300 -0.004 0.000 1.195 228 R CA 0.873 56.974 56.100 0.001 0.000 0.929 228 R CB -2.778 27.524 30.300 0.004 0.000 1.402 228 R HN 0.505 nan 8.270 nan 0.000 0.540 229 S N 0.289 115.984 115.700 -0.007 0.000 2.589 229 S HA 0.391 5.038 4.470 0.295 0.000 0.265 229 S C 0.839 175.418 174.600 -0.035 0.000 1.342 229 S CA -0.816 57.373 58.200 -0.018 0.000 1.005 229 S CB 1.099 64.290 63.200 -0.015 0.000 0.909 229 S HN 0.267 nan 8.310 nan 0.000 0.555 230 L N 1.739 122.929 121.223 -0.056 0.000 2.467 230 L HA 0.359 4.877 4.340 0.295 0.000 0.270 230 L C 0.738 177.546 176.870 -0.104 0.000 1.205 230 L CA -0.082 54.713 54.840 -0.076 0.000 0.828 230 L CB 0.849 42.852 42.059 -0.093 0.000 1.101 230 L HN 0.820 nan 8.230 nan 0.000 0.479 231 S N 1.006 116.652 115.700 -0.089 0.000 2.541 231 S HA 0.848 5.495 4.470 0.295 0.000 0.280 231 S C -0.993 173.553 174.600 -0.090 0.000 1.112 231 S CA -0.366 57.779 58.200 -0.092 0.000 0.925 231 S CB 1.735 64.902 63.200 -0.056 0.000 1.067 231 S HN 0.736 nan 8.310 nan 0.000 0.479 232 A N 2.900 125.664 122.820 -0.093 0.000 2.515 232 A HA 0.886 5.383 4.320 0.295 0.000 0.296 232 A C -1.070 176.479 177.584 -0.059 0.000 1.094 232 A CA -0.627 51.359 52.037 -0.085 0.000 0.718 232 A CB 1.957 20.917 19.000 -0.067 0.000 1.307 232 A HN 0.774 nan 8.150 nan 0.000 0.408 233 Q N 0.088 119.826 119.800 -0.103 0.000 2.353 233 Q HA 0.622 5.139 4.340 0.295 0.000 0.275 233 Q C -2.337 173.560 176.000 -0.170 0.000 1.029 233 Q CA -0.437 55.326 55.803 -0.068 0.000 0.848 233 Q CB 1.896 30.594 28.738 -0.068 0.000 1.390 233 Q HN 0.724 nan 8.270 nan 0.000 0.401 234 Y N 0.458 120.701 120.300 -0.094 0.000 2.545 234 Y HA 0.512 5.238 4.550 0.293 0.000 0.348 234 Y C -0.679 175.156 175.900 -0.109 0.000 1.002 234 Y CA -0.723 57.301 58.100 -0.127 0.000 1.039 234 Y CB 2.466 40.826 38.460 -0.166 0.000 1.271 234 Y HN 0.612 nan 8.280 nan 0.000 0.467 235 E N 1.668 121.871 120.200 0.006 0.000 2.308 235 E HA 0.404 4.932 4.350 0.295 0.000 0.275 235 E C -1.890 174.637 176.600 -0.122 0.000 0.890 235 E CA -0.666 55.737 56.400 0.006 0.000 0.754 235 E CB 1.268 31.002 29.700 0.058 0.000 1.207 235 E HN 0.680 nan 8.360 nan 0.000 0.426 236 H N 1.331 120.466 119.070 0.109 0.000 2.821 236 H HA 0.375 5.107 4.556 0.293 0.000 0.373 236 H C -0.861 174.477 175.328 0.016 0.000 1.165 236 H CA -0.523 55.563 56.048 0.064 0.000 1.154 236 H CB 2.329 32.123 29.762 0.054 0.000 1.765 236 H HN 0.403 nan 8.280 nan 0.000 0.549 237 T N 3.506 118.147 114.554 0.145 0.000 2.837 237 T HA 0.478 5.006 4.350 0.295 0.000 0.285 237 T C 0.464 175.120 174.700 -0.072 0.000 0.984 237 T CA -0.510 61.596 62.100 0.011 0.000 1.049 237 T CB 0.228 69.113 68.868 0.028 0.000 0.947 237 T HN 0.453 nan 8.240 nan 0.000 0.472 238 I N 0.584 121.031 120.570 -0.205 0.000 3.042 238 I HA 0.881 5.229 4.170 0.295 0.000 0.310 238 I C -0.909 175.032 176.117 -0.295 0.000 1.117 238 I CA -1.324 59.811 61.300 -0.274 0.000 1.003 238 I CB 1.823 39.598 38.000 -0.376 0.000 1.228 238 I HN 0.386 nan 8.210 nan 0.000 0.443 239 V N 4.685 124.469 119.914 -0.217 0.000 2.555 239 V HA 0.599 4.897 4.120 0.295 0.000 0.302 239 V C -0.411 175.597 176.094 -0.142 0.000 1.038 239 V CA -0.719 61.484 62.300 -0.162 0.000 0.887 239 V CB 1.967 33.733 31.823 -0.095 0.000 0.991 239 V HN 0.708 nan 8.190 nan 0.000 0.434 240 V N 6.550 126.410 119.914 -0.091 0.000 2.572 240 V HA 0.374 4.671 4.120 0.295 0.000 0.291 240 V C 0.818 176.906 176.094 -0.010 0.000 1.039 240 V CA 0.511 62.799 62.300 -0.020 0.000 1.055 240 V CB 1.042 32.906 31.823 0.067 0.000 0.969 240 V HN 1.091 nan 8.190 nan 0.000 0.482 241 T N -0.011 114.540 114.554 -0.005 0.000 2.919 241 T HA 0.332 4.860 4.350 0.295 0.000 0.282 241 T C 0.665 175.372 174.700 0.012 0.000 1.020 241 T CA -0.698 61.399 62.100 -0.005 0.000 0.994 241 T CB 1.411 70.268 68.868 -0.019 0.000 1.180 241 T HN 0.471 nan 8.240 nan 0.000 0.566 242 D N 1.014 121.418 120.400 0.007 0.000 2.178 242 D HA -0.082 4.735 4.640 0.295 0.000 0.201 242 D C 1.385 177.699 176.300 0.025 0.000 0.980 242 D CA 1.544 55.552 54.000 0.013 0.000 0.842 242 D CB -0.182 40.621 40.800 0.006 0.000 0.948 242 D HN 0.779 nan 8.370 nan 0.000 0.472 243 N N -1.094 117.623 118.700 0.028 0.000 2.177 243 N HA 0.238 5.155 4.740 0.295 0.000 0.218 243 N C 0.716 176.295 175.510 0.115 0.000 1.182 243 N CA 0.356 53.438 53.050 0.054 0.000 0.882 243 N CB 1.202 39.704 38.487 0.025 0.000 1.052 243 N HN 0.140 nan 8.380 nan 0.000 0.519 244 G N -0.587 108.276 108.800 0.106 0.000 2.563 244 G HA2 0.282 4.419 3.960 0.295 0.000 0.068 244 G HA3 0.282 4.419 3.960 0.295 0.000 0.068 244 G C -1.554 173.386 174.900 0.066 0.000 1.001 244 G CA -0.129 45.076 45.100 0.174 0.000 1.188 244 G HN 0.846 nan 8.290 nan 0.000 0.512 245 C N -1.004 118.303 119.300 0.011 0.000 3.291 245 C HA 0.905 5.542 4.460 0.295 0.000 0.316 245 C C -0.969 173.970 174.990 -0.084 0.000 1.391 245 C CA -0.543 58.446 59.018 -0.048 0.000 1.394 245 C CB 1.347 29.045 27.740 -0.070 0.000 1.744 245 C HN 1.115 nan 8.230 nan 0.000 0.461 246 E N 0.810 120.945 120.200 -0.108 0.000 2.224 246 E HA 0.652 5.179 4.350 0.295 0.000 0.265 246 E C -1.345 175.166 176.600 -0.147 0.000 0.878 246 E CA -0.591 55.738 56.400 -0.119 0.000 0.759 246 E CB 1.422 31.063 29.700 -0.098 0.000 1.164 246 E HN 0.702 nan 8.360 nan 0.000 0.414 247 I N 5.865 126.330 120.570 -0.174 0.000 2.371 247 I HA 0.084 4.431 4.170 0.295 0.000 0.290 247 I C 0.957 176.971 176.117 -0.173 0.000 1.028 247 I CA -0.152 61.017 61.300 -0.219 0.000 1.345 247 I CB 0.956 38.749 38.000 -0.345 0.000 1.407 247 I HN 0.641 nan 8.210 nan 0.000 0.501 248 L N 4.448 125.594 121.223 -0.129 0.000 2.554 248 L HA 0.063 4.580 4.340 0.295 0.000 0.225 248 L C 1.289 178.139 176.870 -0.034 0.000 1.104 248 L CA 0.445 55.240 54.840 -0.074 0.000 0.866 248 L CB -0.250 41.778 42.059 -0.052 0.000 1.047 248 L HN 0.745 nan 8.230 nan 0.000 0.468 249 T N -2.739 111.802 114.554 -0.022 0.000 3.296 249 T HA 0.277 4.804 4.350 0.295 0.000 0.285 249 T C 0.006 174.762 174.700 0.094 0.000 1.014 249 T CA -0.340 61.817 62.100 0.094 0.000 0.920 249 T CB -0.004 69.011 68.868 0.245 0.000 1.143 249 T HN -0.097 nan 8.240 nan 0.000 0.522 250 L N 2.642 123.815 121.223 -0.083 0.000 2.456 250 L HA 0.412 4.929 4.340 0.295 0.000 0.272 250 L C 0.345 177.248 176.870 0.055 0.000 1.189 250 L CA 0.222 55.017 54.840 -0.075 0.000 0.846 250 L CB 0.420 42.388 42.059 -0.151 0.000 1.111 250 L HN 0.249 nan 8.230 nan 0.000 0.475 251 R N 2.938 123.505 120.500 0.111 0.000 2.758 251 R HA 0.283 4.801 4.340 0.295 0.000 0.265 251 R C 0.681 177.019 176.300 0.062 0.000 1.016 251 R CA -0.873 55.282 56.100 0.092 0.000 1.040 251 R CB 0.962 31.331 30.300 0.115 0.000 1.152 251 R HN 0.547 nan 8.270 nan 0.000 0.503 252 K N 0.966 121.396 120.400 0.050 0.000 2.152 252 K HA -0.176 4.321 4.320 0.295 0.000 0.206 252 K C 0.826 177.452 176.600 0.044 0.000 1.048 252 K CA 2.149 58.458 56.287 0.037 0.000 0.933 252 K CB 0.059 32.578 32.500 0.032 0.000 0.721 252 K HN 0.607 nan 8.250 nan 0.000 0.447 253 D N -0.155 120.280 120.400 0.057 0.000 2.340 253 D HA -0.055 4.762 4.640 0.295 0.000 0.220 253 D C -0.126 176.226 176.300 0.087 0.000 1.039 253 D CA 0.050 54.085 54.000 0.058 0.000 0.866 253 D CB -0.235 40.592 40.800 0.045 0.000 0.913 253 D HN 0.048 nan 8.370 nan 0.000 0.523 254 D N 0.460 120.931 120.400 0.118 0.000 2.400 254 D HA 0.046 4.863 4.640 0.295 0.000 0.238 254 D C 0.784 177.156 176.300 0.120 0.000 1.157 254 D CA 0.830 54.942 54.000 0.187 0.000 0.889 254 D CB 1.266 42.173 40.800 0.178 0.000 1.199 254 D HN 0.233 nan 8.370 nan 0.000 0.436 255 T N -1.022 113.639 114.554 0.179 0.000 3.339 255 T HA 0.376 4.903 4.350 0.295 0.000 0.292 255 T C 0.367 175.048 174.700 -0.032 0.000 1.012 255 T CA -0.467 61.690 62.100 0.095 0.000 0.937 255 T CB -0.160 68.796 68.868 0.148 0.000 1.164 255 T HN 0.290 nan 8.240 nan 0.000 0.509 256 I N 2.329 122.752 120.570 -0.245 0.000 2.569 256 I HA 0.538 4.885 4.170 0.295 0.000 0.296 256 I C -2.383 173.573 176.117 -0.268 0.000 1.028 256 I CA -2.940 58.117 61.300 -0.405 0.000 1.082 256 I CB 2.463 39.905 38.000 -0.931 0.000 1.264 256 I HN -0.055 nan 8.210 nan 0.000 0.429 257 P HA 0.134 nan 4.420 nan 0.000 0.271 257 P C 0.013 177.200 177.300 -0.188 0.000 1.218 257 P CA -0.200 62.800 63.100 -0.166 0.000 0.780 257 P CB 1.038 32.654 31.700 -0.141 0.000 0.901 258 A N 3.383 126.109 122.820 -0.156 0.000 1.933 258 A HA -0.039 4.458 4.320 0.295 0.000 0.218 258 A C 1.207 178.702 177.584 -0.149 0.000 1.175 258 A CA 1.067 53.007 52.037 -0.161 0.000 0.628 258 A CB -0.678 18.247 19.000 -0.125 0.000 0.814 258 A HN 0.572 nan 8.150 nan 0.000 0.444 259 I N 0.698 121.191 120.570 -0.129 0.000 2.330 259 I HA 0.336 4.683 4.170 0.295 0.000 0.289 259 I C -1.097 174.939 176.117 -0.136 0.000 1.001 259 I CA -0.240 60.989 61.300 -0.118 0.000 1.193 259 I CB 1.483 39.426 38.000 -0.095 0.000 1.345 259 I HN 0.102 nan 8.210 nan 0.000 0.461 260 I N 6.040 126.522 120.570 -0.146 0.000 2.339 260 I HA 0.244 4.592 4.170 0.295 0.000 0.290 260 I C 0.102 176.074 176.117 -0.242 0.000 0.994 260 I CA -0.238 60.940 61.300 -0.203 0.000 1.191 260 I CB 1.623 39.516 38.000 -0.179 0.000 1.343 260 I HN 0.555 nan 8.210 nan 0.000 0.458 261 S N 4.562 120.077 115.700 -0.307 0.000 2.454 261 S HA 0.463 5.111 4.470 0.295 0.000 0.306 261 S C 0.090 174.440 174.600 -0.417 0.000 1.100 261 S CA -0.703 57.346 58.200 -0.250 0.000 1.087 261 S CB 1.264 64.381 63.200 -0.139 0.000 1.019 261 S HN 0.570 nan 8.310 nan 0.000 0.480 262 H N 0.735 119.791 119.070 -0.024 0.000 2.672 262 H HA 0.300 5.032 4.556 0.294 0.000 0.277 262 H C -0.589 174.730 175.328 -0.014 0.000 1.074 262 H CA -0.293 55.744 56.048 -0.018 0.000 1.173 262 H CB 0.244 29.998 29.762 -0.014 0.000 1.558 262 H HN 0.599 nan 8.280 nan 0.000 0.539 263 D N 1.334 121.762 120.400 0.046 0.000 2.358 263 D HA 0.079 4.896 4.640 0.295 0.000 0.244 263 D C 0.920 177.224 176.300 0.008 0.000 1.163 263 D CA 0.017 54.032 54.000 0.026 0.000 0.945 263 D CB 1.467 42.272 40.800 0.009 0.000 1.152 263 D HN 0.089 nan 8.370 nan 0.000 0.451 264 E N 0.000 120.205 120.200 0.008 0.000 2.725 264 E HA 0.000 4.527 4.350 0.295 0.000 0.291 264 E CA 0.000 56.400 56.400 0.001 0.000 0.976 264 E CB 0.000 29.703 29.700 0.004 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440