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 1xnz_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 HD 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 0.000 177.603 177.584 0.032 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 I N 1.365 121.953 120.570 0.031 0.000 2.437 3 I HA 0.538 4.895 4.170 0.312 0.000 0.298 3 I C 0.789 176.938 176.117 0.053 0.000 0.984 3 I CA -0.072 61.253 61.300 0.042 0.000 1.214 3 I CB 1.880 39.898 38.000 0.030 0.000 1.365 3 I HN 0.689 nan 8.210 nan 0.000 0.469 4 S N 5.393 121.136 115.700 0.072 0.000 2.525 4 S HA 0.767 5.424 4.470 0.312 0.000 0.290 4 S C -0.552 174.101 174.600 0.088 0.000 1.152 4 S CA -0.645 57.603 58.200 0.080 0.000 1.072 4 S CB 1.062 64.318 63.200 0.094 0.000 1.027 4 S HN 0.278 nan 8.310 nan 0.000 0.500 5 I N 2.384 123.000 120.570 0.077 0.000 2.330 5 I HA 0.382 4.739 4.170 0.312 0.000 0.286 5 I C -0.024 176.137 176.117 0.074 0.000 1.025 5 I CA -0.547 60.797 61.300 0.073 0.000 1.197 5 I CB 1.025 39.057 38.000 0.055 0.000 1.358 5 I HN 0.529 nan 8.210 nan 0.000 0.467 6 K N 3.814 124.262 120.400 0.080 0.000 2.448 6 K HA 0.218 4.725 4.320 0.312 0.000 0.278 6 K C 0.603 177.222 176.600 0.032 0.000 1.009 6 K CA 0.053 56.382 56.287 0.070 0.000 0.995 6 K CB 0.228 32.760 32.500 0.053 0.000 0.917 6 K HN 0.749 nan 8.250 nan 0.000 0.481 7 T N 0.468 115.037 114.554 0.026 0.000 2.788 7 T HA 0.200 4.737 4.350 0.312 0.000 0.287 7 T C -1.702 172.981 174.700 -0.029 0.000 1.007 7 T CA -1.670 60.433 62.100 0.006 0.000 1.005 7 T CB 0.873 69.750 68.868 0.016 0.000 1.012 7 T HN 0.268 nan 8.240 nan 0.000 0.530 8 P HA -0.076 nan 4.420 nan 0.000 0.216 8 P C 1.256 178.512 177.300 -0.073 0.000 1.150 8 P CA 1.021 64.095 63.100 -0.045 0.000 0.837 8 P CB 0.049 31.731 31.700 -0.030 0.000 0.786 9 E N -0.574 119.586 120.200 -0.067 0.000 2.051 9 E HA -0.161 4.376 4.350 0.312 0.000 0.192 9 E C 1.755 178.242 176.600 -0.189 0.000 0.991 9 E CA 1.233 57.580 56.400 -0.090 0.000 0.799 9 E CB -1.062 28.611 29.700 -0.045 0.000 0.748 9 E HN 0.283 nan 8.360 nan 0.000 0.449 10 D N 0.129 120.400 120.400 -0.213 0.000 2.117 10 D HA -0.096 4.731 4.640 0.312 0.000 0.198 10 D C 2.021 178.011 176.300 -0.517 0.000 0.982 10 D CA 0.726 54.422 54.000 -0.507 0.000 0.828 10 D CB -0.187 40.486 40.800 -0.212 0.000 0.967 10 D HN 0.195 nan 8.370 nan 0.000 0.464 11 I N 1.114 121.536 120.570 -0.247 0.000 2.264 11 I HA -0.213 4.144 4.170 0.312 0.000 0.248 11 I C 2.344 178.349 176.117 -0.187 0.000 1.111 11 I CA 0.954 62.148 61.300 -0.177 0.000 1.382 11 I CB -0.095 37.847 38.000 -0.097 0.000 1.060 11 I HN -0.091 nan 8.210 nan 0.000 0.418 12 E N 1.179 121.270 120.200 -0.182 0.000 2.106 12 E HA -0.186 4.351 4.350 0.312 0.000 0.192 12 E C 2.127 178.621 176.600 -0.177 0.000 0.984 12 E CA 1.157 57.471 56.400 -0.144 0.000 0.806 12 E CB -0.076 29.558 29.700 -0.111 0.000 0.750 12 E HN 0.482 nan 8.360 nan 0.000 0.458 13 K N -0.181 120.038 120.400 -0.301 0.000 2.148 13 K HA -0.024 4.483 4.320 0.312 0.000 0.204 13 K C 2.101 178.558 176.600 -0.237 0.000 1.050 13 K CA 0.821 56.922 56.287 -0.309 0.000 0.942 13 K CB -0.029 32.132 32.500 -0.564 0.000 0.724 13 K HN 0.071 nan 8.250 nan 0.000 0.446 14 M N 0.564 119.984 119.600 -0.299 0.000 2.175 14 M HA -0.093 4.574 4.480 0.312 0.000 0.264 14 M C 1.918 178.186 176.300 -0.052 0.000 1.063 14 M CA 1.486 56.727 55.300 -0.099 0.000 1.119 14 M CB -0.657 31.896 32.600 -0.078 0.000 1.377 14 M HN 0.107 nan 8.290 nan 0.000 0.415 15 R N -0.524 119.928 120.500 -0.081 0.000 2.081 15 R HA -0.099 4.428 4.340 0.312 0.000 0.235 15 R C 2.226 178.507 176.300 -0.033 0.000 1.131 15 R CA 1.255 57.323 56.100 -0.054 0.000 0.960 15 R CB -0.591 29.672 30.300 -0.062 0.000 0.856 15 R HN 0.219 nan 8.270 nan 0.000 0.436 16 V N 0.998 120.889 119.914 -0.038 0.000 2.295 16 V HA -0.235 4.072 4.120 0.312 0.000 0.246 16 V C 2.484 178.578 176.094 0.001 0.000 1.049 16 V CA 2.002 64.291 62.300 -0.018 0.000 1.024 16 V CB -0.736 31.075 31.823 -0.021 0.000 0.648 16 V HN 0.398 nan 8.190 nan 0.000 0.447 17 A N 0.500 123.327 122.820 0.011 0.000 1.902 17 A HA -0.077 4.429 4.320 0.312 0.000 0.217 17 A C 2.410 180.011 177.584 0.028 0.000 1.181 17 A CA 1.931 53.983 52.037 0.025 0.000 0.623 17 A CB -1.218 17.820 19.000 0.064 0.000 0.818 17 A HN 0.531 nan 8.150 nan 0.000 0.443 18 G N -0.615 108.203 108.800 0.030 0.000 2.418 18 G HA2 -0.246 3.901 3.960 0.312 0.000 0.217 18 G HA3 -0.246 3.901 3.960 0.312 0.000 0.217 18 G C 1.729 176.654 174.900 0.043 0.000 1.158 18 G CA 1.038 46.161 45.100 0.039 0.000 0.771 18 G HN 0.579 nan 8.290 nan 0.000 0.545 19 R N -0.057 120.460 120.500 0.028 0.000 2.081 19 R HA 0.074 4.601 4.340 0.312 0.000 0.235 19 R C 2.510 178.843 176.300 0.056 0.000 1.131 19 R CA 0.958 57.079 56.100 0.036 0.000 0.960 19 R CB -0.352 29.960 30.300 0.020 0.000 0.856 19 R HN 0.382 nan 8.270 nan 0.000 0.436 20 L N 0.251 121.501 121.223 0.045 0.000 2.017 20 L HA -0.149 4.378 4.340 0.312 0.000 0.208 20 L C 2.748 179.668 176.870 0.084 0.000 1.073 20 L CA 1.390 56.264 54.840 0.056 0.000 0.745 20 L CB -0.648 41.421 42.059 0.016 0.000 0.894 20 L HN 0.351 nan 8.230 nan 0.000 0.432 21 A N 0.057 122.916 122.820 0.064 0.000 1.883 21 A HA -0.203 4.303 4.320 0.312 0.000 0.217 21 A C 2.524 180.165 177.584 0.095 0.000 1.186 21 A CA 1.874 53.954 52.037 0.071 0.000 0.624 21 A CB -0.746 18.288 19.000 0.057 0.000 0.822 21 A HN 0.421 nan 8.150 nan 0.000 0.444 22 A N -0.171 122.709 122.820 0.100 0.000 1.933 22 A HA -0.172 4.335 4.320 0.312 0.000 0.218 22 A C 1.874 179.525 177.584 0.112 0.000 1.175 22 A CA 1.612 53.716 52.037 0.113 0.000 0.628 22 A CB -0.545 18.523 19.000 0.113 0.000 0.814 22 A HN 0.653 nan 8.150 nan 0.000 0.444 23 E N -0.303 119.971 120.200 0.123 0.000 2.268 23 E HA -0.080 4.457 4.350 0.312 0.000 0.195 23 E C 1.823 178.507 176.600 0.140 0.000 0.995 23 E CA 0.956 57.444 56.400 0.147 0.000 0.836 23 E CB -0.196 29.621 29.700 0.196 0.000 0.763 23 E HN 0.441 nan 8.360 nan 0.000 0.491 24 V N 1.342 121.351 119.914 0.159 0.000 2.358 24 V HA -0.224 4.083 4.120 0.312 0.000 0.246 24 V C 2.212 178.332 176.094 0.043 0.000 1.047 24 V CA 1.315 63.673 62.300 0.098 0.000 1.035 24 V CB -0.336 31.568 31.823 0.136 0.000 0.658 24 V HN 0.281 nan 8.190 nan 0.000 0.452 25 L N -0.398 120.889 121.223 0.107 0.000 2.093 25 L HA -0.148 4.379 4.340 0.312 0.000 0.208 25 L C 2.597 179.583 176.870 0.194 0.000 1.085 25 L CA 1.546 56.498 54.840 0.187 0.000 0.755 25 L CB -0.574 41.581 42.059 0.161 0.000 0.904 25 L HN 0.395 nan 8.230 nan 0.000 0.435 26 E N -0.310 119.957 120.200 0.112 0.000 2.072 26 E HA -0.242 4.295 4.350 0.312 0.000 0.191 26 E C 2.199 178.825 176.600 0.043 0.000 0.985 26 E CA 1.038 57.492 56.400 0.090 0.000 0.801 26 E CB -0.133 29.608 29.700 0.067 0.000 0.750 26 E HN 0.356 nan 8.360 nan 0.000 0.452 27 M N 1.019 120.587 119.600 -0.053 0.000 2.117 27 M HA -0.133 4.534 4.480 0.312 0.000 0.262 27 M C 2.139 178.425 176.300 -0.024 0.000 1.065 27 M CA 1.317 56.513 55.300 -0.173 0.000 1.114 27 M CB -0.252 31.951 32.600 -0.661 0.000 1.361 27 M HN 0.116 nan 8.290 nan 0.000 0.408 28 I N 0.933 121.503 120.570 -0.001 0.000 2.761 28 I HA -0.143 4.214 4.170 0.312 0.000 0.261 28 I C 2.112 178.256 176.117 0.046 0.000 1.198 28 I CA 1.000 62.337 61.300 0.062 0.000 1.482 28 I CB -0.491 37.459 38.000 -0.082 0.000 1.100 28 I HN 0.420 nan 8.210 nan 0.000 0.445 29 E N 0.920 121.172 120.200 0.086 0.000 2.086 29 E HA -0.263 4.274 4.350 0.312 0.000 0.205 29 E C -0.657 175.939 176.600 -0.006 0.000 1.027 29 E CA 2.110 58.592 56.400 0.136 0.000 0.830 29 E CB -0.842 29.047 29.700 0.315 0.000 0.751 29 E HN 0.353 nan 8.360 nan 0.000 0.456 30 P HA -0.133 nan 4.420 nan 0.000 0.222 30 P C 0.208 177.331 177.300 -0.296 0.000 1.147 30 P CA 1.158 64.130 63.100 -0.214 0.000 0.790 30 P CB -0.064 31.431 31.700 -0.341 0.000 0.780 31 Y N -1.699 118.530 120.300 -0.118 0.000 2.517 31 Y HA 0.032 4.769 4.550 0.312 0.000 0.281 31 Y C 1.131 176.934 175.900 -0.161 0.000 1.125 31 Y CA 0.105 58.129 58.100 -0.128 0.000 1.283 31 Y CB -0.507 37.870 38.460 -0.139 0.000 1.042 31 Y HN -0.334 nan 8.280 nan 0.000 0.547 32 V N 4.048 123.899 119.914 -0.106 0.000 2.229 32 V HA 0.078 4.385 4.120 0.312 0.000 0.245 32 V C -0.036 176.006 176.094 -0.086 0.000 1.243 32 V CA -0.128 62.055 62.300 -0.196 0.000 1.176 32 V CB -1.583 29.929 31.823 -0.519 0.000 1.323 32 V HN 0.234 nan 8.190 nan 0.000 0.499 33 K N 3.514 123.886 120.400 -0.048 0.000 2.480 33 K HA 0.747 5.254 4.320 0.312 0.000 0.258 33 K C -3.294 173.296 176.600 -0.016 0.000 0.990 33 K CA -2.505 53.767 56.287 -0.024 0.000 0.857 33 K CB 1.735 34.219 32.500 -0.027 0.000 1.384 33 K HN 0.004 nan 8.250 nan 0.000 0.446 34 P HA -0.006 nan 4.420 nan 0.000 0.264 34 P C 0.513 177.810 177.300 -0.006 0.000 1.183 34 P CA 1.554 64.650 63.100 -0.006 0.000 0.763 34 P CB 0.562 32.261 31.700 -0.002 0.000 0.807 35 G N 1.241 110.037 108.800 -0.006 0.000 2.279 35 G HA2 -0.235 3.912 3.960 0.312 0.000 0.223 35 G HA3 -0.235 3.912 3.960 0.312 0.000 0.223 35 G C 0.190 175.087 174.900 -0.005 0.000 1.015 35 G CA -0.011 45.087 45.100 -0.004 0.000 0.621 35 G HN 0.676 nan 8.290 nan 0.000 0.506 36 V N 2.675 122.585 119.914 -0.006 0.000 2.775 36 V HA 0.612 4.919 4.120 0.312 0.000 0.299 36 V C 1.061 177.144 176.094 -0.018 0.000 1.062 36 V CA 0.654 62.949 62.300 -0.008 0.000 1.063 36 V CB 1.530 33.351 31.823 -0.002 0.000 0.994 36 V HN 1.353 nan 8.190 nan 0.000 0.483 37 S N 3.098 118.785 115.700 -0.022 0.000 2.616 37 S HA 0.237 4.893 4.470 0.312 0.000 0.277 37 S C 1.190 175.768 174.600 -0.036 0.000 1.234 37 S CA 0.112 58.297 58.200 -0.025 0.000 1.028 37 S CB 1.418 64.605 63.200 -0.023 0.000 0.988 37 S HN 1.064 nan 8.310 nan 0.000 0.522 38 T N -0.503 114.032 114.554 -0.032 0.000 2.915 38 T HA 0.056 4.593 4.350 0.312 0.000 0.269 38 T C 1.938 176.614 174.700 -0.040 0.000 1.071 38 T CA 0.992 63.071 62.100 -0.036 0.000 1.132 38 T CB -1.180 67.677 68.868 -0.018 0.000 0.878 38 T HN 0.824 nan 8.240 nan 0.000 0.479 39 G N 1.347 110.125 108.800 -0.036 0.000 2.418 39 G HA2 -0.215 3.932 3.960 0.312 0.000 0.217 39 G HA3 -0.215 3.932 3.960 0.312 0.000 0.217 39 G C 1.431 176.298 174.900 -0.054 0.000 1.158 39 G CA 0.893 45.968 45.100 -0.041 0.000 0.771 39 G HN 0.667 nan 8.290 nan 0.000 0.545 40 E N 0.035 120.200 120.200 -0.058 0.000 2.106 40 E HA -0.023 4.514 4.350 0.312 0.000 0.192 40 E C 2.484 179.014 176.600 -0.118 0.000 0.984 40 E CA 0.355 56.708 56.400 -0.078 0.000 0.806 40 E CB -0.215 29.446 29.700 -0.066 0.000 0.750 40 E HN 0.445 nan 8.360 nan 0.000 0.458 41 L N 0.805 121.961 121.223 -0.112 0.000 2.042 41 L HA -0.203 4.324 4.340 0.312 0.000 0.210 41 L C 2.388 179.182 176.870 -0.128 0.000 1.076 41 L CA 1.752 56.503 54.840 -0.147 0.000 0.749 41 L CB -0.513 41.469 42.059 -0.128 0.000 0.893 41 L HN 0.286 nan 8.230 nan 0.000 0.432 42 D N 0.019 120.370 120.400 -0.082 0.000 2.097 42 D HA -0.193 4.634 4.640 0.312 0.000 0.195 42 D C 2.300 178.563 176.300 -0.061 0.000 0.989 42 D CA 1.309 55.278 54.000 -0.052 0.000 0.827 42 D CB 0.143 40.924 40.800 -0.031 0.000 0.966 42 D HN 0.118 nan 8.370 nan 0.000 0.456 43 R N -0.127 120.328 120.500 -0.075 0.000 2.092 43 R HA -0.021 4.505 4.340 0.312 0.000 0.231 43 R C 2.560 178.803 176.300 -0.095 0.000 1.119 43 R CA 1.142 57.198 56.100 -0.073 0.000 0.970 43 R CB -0.342 29.915 30.300 -0.071 0.000 0.864 43 R HN 0.349 nan 8.270 nan 0.000 0.440 44 I N 0.182 120.656 120.570 -0.160 0.000 2.226 44 I HA -0.344 4.013 4.170 0.312 0.000 0.245 44 I C 2.376 178.407 176.117 -0.143 0.000 1.100 44 I CA 1.046 62.205 61.300 -0.234 0.000 1.374 44 I CB -0.344 37.362 38.000 -0.490 0.000 1.057 44 I HN 0.259 nan 8.210 nan 0.000 0.413 45 C N 0.259 119.491 119.300 -0.113 0.000 2.432 45 C HA -0.167 4.480 4.460 0.312 0.000 0.277 45 C C 2.726 177.734 174.990 0.030 0.000 1.249 45 C CA 1.123 60.123 59.018 -0.030 0.000 1.725 45 C CB -1.460 26.264 27.740 -0.027 0.000 2.028 45 C HN 0.564 nan 8.230 nan 0.000 0.477 46 N N 0.736 119.434 118.700 -0.003 0.000 2.120 46 N HA -0.156 4.771 4.740 0.312 0.000 0.188 46 N C 1.127 176.638 175.510 0.002 0.000 1.024 46 N CA 1.462 54.513 53.050 0.001 0.000 0.852 46 N CB -0.260 38.219 38.487 -0.012 0.000 1.003 46 N HN 0.481 nan 8.380 nan 0.000 0.424 47 D N -0.087 120.311 120.400 -0.003 0.000 2.123 47 D HA -0.182 4.645 4.640 0.312 0.000 0.196 47 D C 1.641 177.952 176.300 0.018 0.000 0.992 47 D CA 0.874 54.871 54.000 -0.005 0.000 0.833 47 D CB -0.533 40.259 40.800 -0.014 0.000 0.954 47 D HN 0.385 nan 8.370 nan 0.000 0.455 48 Y N 1.332 121.581 120.300 -0.085 0.000 2.145 48 Y HA -0.137 4.599 4.550 0.310 0.000 0.286 48 Y C 2.289 178.137 175.900 -0.088 0.000 1.145 48 Y CA 1.103 59.154 58.100 -0.081 0.000 1.148 48 Y CB -0.390 38.032 38.460 -0.063 0.000 0.981 48 Y HN -0.104 nan 8.280 nan 0.000 0.507 49 I N -1.268 119.306 120.570 0.007 0.000 2.163 49 I HA -0.334 4.023 4.170 0.312 0.000 0.243 49 I C 2.174 178.206 176.117 -0.141 0.000 1.085 49 I CA 1.483 62.736 61.300 -0.077 0.000 1.347 49 I CB -0.562 37.433 38.000 -0.009 0.000 1.044 49 I HN 0.076 nan 8.210 nan 0.000 0.408 50 V N 1.000 120.853 119.914 -0.100 0.000 2.283 50 V HA -0.191 4.116 4.120 0.312 0.000 0.243 50 V C 2.008 178.007 176.094 -0.159 0.000 1.039 50 V CA 1.859 64.106 62.300 -0.090 0.000 1.016 50 V CB -0.720 31.077 31.823 -0.044 0.000 0.650 50 V HN 0.433 nan 8.190 nan 0.000 0.449 51 N N -0.329 118.260 118.700 -0.184 0.000 2.333 51 N HA -0.067 4.860 4.740 0.312 0.000 0.178 51 N C 1.725 176.947 175.510 -0.480 0.000 1.018 51 N CA 0.866 53.773 53.050 -0.238 0.000 0.882 51 N CB 0.027 38.445 38.487 -0.114 0.000 0.984 51 N HN 0.477 nan 8.380 nan 0.000 0.434 52 E N 0.841 120.729 120.200 -0.520 0.000 2.206 52 E HA 0.086 4.623 4.350 0.312 0.000 0.195 52 E C 1.584 177.778 176.600 -0.676 0.000 0.935 52 E CA 0.485 56.516 56.400 -0.615 0.000 0.875 52 E CB -0.046 29.221 29.700 -0.721 0.000 0.841 52 E HN 0.425 nan 8.360 nan 0.000 0.477 53 Q N -0.012 119.414 119.800 -0.624 0.000 2.424 53 Q HA 0.034 4.561 4.340 0.312 0.000 0.204 53 Q C -0.405 175.484 176.000 -0.185 0.000 0.933 53 Q CA 0.079 55.660 55.803 -0.369 0.000 0.929 53 Q CB 0.253 28.815 28.738 -0.294 0.000 1.037 53 Q HN 0.309 nan 8.270 nan 0.000 0.511 54 H N -1.109 117.880 119.070 -0.136 0.000 2.770 54 H HA -0.162 4.580 4.556 0.311 0.000 0.309 54 H C -0.261 175.020 175.328 -0.079 0.000 1.206 54 H CA 0.843 56.837 56.048 -0.090 0.000 1.147 54 H CB -1.646 28.072 29.762 -0.073 0.000 1.422 54 H HN 0.431 nan 8.280 nan 0.000 0.420 55 A N -0.523 122.282 122.820 -0.024 0.000 2.578 55 A HA 0.877 5.383 4.320 0.312 0.000 0.255 55 A C -0.191 177.364 177.584 -0.048 0.000 1.251 55 A CA -0.080 51.934 52.037 -0.038 0.000 0.882 55 A CB 2.007 20.972 19.000 -0.059 0.000 1.416 55 A HN 0.107 nan 8.150 nan 0.000 0.462 56 V N -0.229 119.644 119.914 -0.068 0.000 2.971 56 V HA 0.523 4.829 4.120 0.312 0.000 0.309 56 V C 0.131 176.176 176.094 -0.083 0.000 1.130 56 V CA -0.543 61.719 62.300 -0.063 0.000 0.964 56 V CB 1.882 33.671 31.823 -0.057 0.000 1.029 56 V HN 1.005 nan 8.190 nan 0.000 0.427 57 S N 2.316 117.983 115.700 -0.055 0.000 2.510 57 S HA 0.436 5.093 4.470 0.312 0.000 0.279 57 S C 1.151 175.708 174.600 -0.072 0.000 1.284 57 S CA 0.231 58.396 58.200 -0.058 0.000 1.059 57 S CB 1.282 64.476 63.200 -0.009 0.000 0.901 57 S HN 1.170 nan 8.310 nan 0.000 0.491 58 A N 4.022 126.747 122.820 -0.159 0.000 2.169 58 A HA 0.096 4.603 4.320 0.312 0.000 0.212 58 A C 2.020 179.590 177.584 -0.023 0.000 1.153 58 A CA 0.508 52.439 52.037 -0.176 0.000 0.756 58 A CB -0.840 17.902 19.000 -0.430 0.000 0.813 58 A HN 0.933 nan 8.150 nan 0.000 0.471 59 C N -1.141 118.182 119.300 0.039 0.000 2.486 59 C HA 0.138 4.785 4.460 0.312 0.000 0.279 59 C C 1.164 176.341 174.990 0.312 0.000 1.302 59 C CA -0.346 58.803 59.018 0.219 0.000 1.720 59 C CB -1.428 26.374 27.740 0.103 0.000 2.030 59 C HN 0.590 nan 8.230 nan 0.000 0.490 60 L N 1.856 123.205 121.223 0.209 0.000 2.615 60 L HA 0.408 4.934 4.340 0.312 0.000 0.271 60 L C 1.190 178.160 176.870 0.165 0.000 1.183 60 L CA 1.582 56.518 54.840 0.160 0.000 0.933 60 L CB -0.416 41.687 42.059 0.074 0.000 1.199 60 L HN 0.596 nan 8.230 nan 0.000 0.487 61 G N 3.302 112.199 108.800 0.161 0.000 2.225 61 G HA2 -0.358 3.789 3.960 0.312 0.000 0.254 61 G HA3 -0.358 3.789 3.960 0.312 0.000 0.254 61 G C 0.122 175.162 174.900 0.233 0.000 0.988 61 G CA 0.233 45.428 45.100 0.158 0.000 0.625 61 G HN 0.762 nan 8.290 nan 0.000 0.527 62 Y N 3.119 123.522 120.300 0.171 0.000 2.650 62 Y HA 0.373 5.078 4.550 0.258 0.000 0.342 62 Y C 1.489 177.552 175.900 0.271 0.000 1.110 62 Y CA 0.459 58.663 58.100 0.174 0.000 1.438 62 Y CB -0.454 38.179 38.460 0.287 0.000 1.181 62 Y HN 0.459 nan 8.280 nan 0.000 0.526 63 H N 3.468 122.439 119.070 -0.165 0.000 2.921 63 H HA -0.224 4.501 4.556 0.281 0.000 0.281 63 H C 1.428 176.909 175.328 0.255 0.000 1.165 63 H CA 1.285 57.285 56.048 -0.080 0.000 1.151 63 H CB -1.316 28.321 29.762 -0.208 0.000 1.311 63 H HN 1.113 nan 8.280 nan 0.000 0.361 64 G N -0.757 108.237 108.800 0.324 0.000 2.175 64 G HA2 -0.352 3.795 3.960 0.312 0.000 0.244 64 G HA3 -0.352 3.795 3.960 0.312 0.000 0.244 64 G C 0.037 175.142 174.900 0.342 0.000 0.982 64 G CA 0.181 45.496 45.100 0.358 0.000 0.641 64 G HN 0.562 nan 8.290 nan 0.000 0.527 65 Y N 2.916 123.226 120.300 0.016 0.000 2.802 65 Y HA 0.294 5.036 4.550 0.321 0.000 0.333 65 Y C -0.214 175.503 175.900 -0.304 0.000 1.244 65 Y CA -0.455 57.265 58.100 -0.633 0.000 1.558 65 Y CB 0.997 39.100 38.460 -0.595 0.000 1.233 65 Y HN 0.102 nan 8.280 nan 0.000 0.547 66 P HA -0.063 nan 4.420 nan 0.000 0.231 66 P C -0.282 176.739 177.300 -0.466 0.000 1.168 66 P CA 1.132 63.911 63.100 -0.534 0.000 0.779 66 P CB 0.627 32.062 31.700 -0.440 0.000 0.844 67 K N -1.008 118.981 120.400 -0.685 0.000 2.316 67 K HA 0.396 4.903 4.320 0.312 0.000 0.234 67 K C 1.317 177.976 176.600 0.098 0.000 1.054 67 K CA -0.713 55.445 56.287 -0.215 0.000 0.879 67 K CB 0.767 33.161 32.500 -0.176 0.000 1.252 67 K HN -0.283 nan 8.250 nan 0.000 0.471 68 S N -0.217 115.535 115.700 0.087 0.000 2.406 68 S HA 0.006 4.663 4.470 0.312 0.000 0.224 68 S C 0.889 175.556 174.600 0.113 0.000 1.030 68 S CA 0.264 58.518 58.200 0.091 0.000 0.958 68 S CB 0.126 63.345 63.200 0.032 0.000 0.811 68 S HN 0.479 nan 8.310 nan 0.000 0.489 69 V N -1.876 118.114 119.914 0.127 0.000 3.102 69 V HA 0.663 4.970 4.120 0.312 0.000 0.312 69 V C -0.811 175.358 176.094 0.125 0.000 1.135 69 V CA -1.425 60.926 62.300 0.084 0.000 1.022 69 V CB 1.236 33.086 31.823 0.045 0.000 1.056 69 V HN 0.107 nan 8.190 nan 0.000 0.436 70 C N 2.574 121.892 119.300 0.030 0.000 2.319 70 C HA 0.745 5.392 4.460 0.312 0.000 0.335 70 C C 0.032 175.059 174.990 0.062 0.000 1.274 70 C CA -0.300 58.744 59.018 0.043 0.000 1.806 70 C CB -0.330 27.367 27.740 -0.071 0.000 2.329 70 C HN 0.747 nan 8.230 nan 0.000 0.524 71 I N 3.170 123.788 120.570 0.080 0.000 2.439 71 I HA 0.292 4.649 4.170 0.312 0.000 0.285 71 I C -0.317 175.828 176.117 0.047 0.000 1.021 71 I CA 0.261 61.589 61.300 0.046 0.000 1.091 71 I CB 1.408 39.421 38.000 0.022 0.000 1.242 71 I HN 0.571 nan 8.210 nan 0.000 0.439 72 S N 7.057 122.774 115.700 0.029 0.000 2.478 72 S HA 0.650 5.306 4.470 0.312 0.000 0.312 72 S C -0.334 174.269 174.600 0.005 0.000 1.094 72 S CA -0.533 57.678 58.200 0.018 0.000 1.081 72 S CB 1.590 64.789 63.200 -0.002 0.000 1.007 72 S HN 0.358 nan 8.310 nan 0.000 0.475 73 I N 3.288 123.862 120.570 0.007 0.000 2.412 73 I HA 0.342 4.699 4.170 0.312 0.000 0.296 73 I C 0.660 176.773 176.117 -0.007 0.000 0.987 73 I CA -0.693 60.607 61.300 0.001 0.000 1.180 73 I CB 1.042 39.044 38.000 0.004 0.000 1.340 73 I HN 0.591 nan 8.210 nan 0.000 0.455 74 N N 4.138 122.830 118.700 -0.013 0.000 1.482 74 N HA -0.315 4.612 4.740 0.312 0.000 0.143 74 N C 1.372 176.865 175.510 -0.029 0.000 0.494 74 N CA 2.203 55.240 53.050 -0.021 0.000 1.128 74 N CB -0.744 37.736 38.487 -0.012 0.000 1.360 74 N HN 0.843 nan 8.380 nan 0.000 0.441 75 E N 2.670 122.858 120.200 -0.020 0.000 2.409 75 E HA -0.006 4.531 4.350 0.312 0.000 0.198 75 E C 0.387 176.977 176.600 -0.016 0.000 1.024 75 E CA 0.462 56.850 56.400 -0.020 0.000 0.861 75 E CB -0.395 29.299 29.700 -0.010 0.000 0.788 75 E HN 0.387 nan 8.360 nan 0.000 0.521 76 V N 2.420 122.327 119.914 -0.011 0.000 2.479 76 V HA -0.042 4.265 4.120 0.312 0.000 0.281 76 V C 1.655 177.730 176.094 -0.032 0.000 1.031 76 V CA -0.129 62.166 62.300 -0.007 0.000 1.038 76 V CB 1.364 33.194 31.823 0.011 0.000 0.981 76 V HN 0.013 nan 8.190 nan 0.000 0.478 77 V N 4.190 124.076 119.914 -0.048 0.000 2.346 77 V HA -0.034 4.273 4.120 0.312 0.000 0.244 77 V C 0.824 176.831 176.094 -0.146 0.000 1.037 77 V CA 1.561 63.810 62.300 -0.084 0.000 1.029 77 V CB 0.022 31.801 31.823 -0.072 0.000 0.663 77 V HN 1.092 nan 8.190 nan 0.000 0.454 78 C N -3.187 115.997 119.300 -0.193 0.000 3.259 78 C HA 0.518 5.165 4.460 0.312 0.000 0.344 78 C C 0.366 175.292 174.990 -0.106 0.000 1.401 78 C CA -0.525 58.341 59.018 -0.255 0.000 1.219 78 C CB 0.717 28.082 27.740 -0.624 0.000 1.521 78 C HN 0.703 nan 8.230 nan 0.000 0.455 79 H N -0.711 118.335 119.070 -0.041 0.000 2.921 79 H HA -0.140 4.598 4.556 0.304 0.000 0.281 79 H C 0.980 176.422 175.328 0.189 0.000 1.165 79 H CA 0.504 56.599 56.048 0.079 0.000 1.151 79 H CB -1.369 28.540 29.762 0.246 0.000 1.311 79 H HN 1.248 nan 8.280 nan 0.000 0.361 80 G N 0.983 109.912 108.800 0.215 0.000 2.340 80 G HA2 0.333 4.480 3.960 0.312 0.000 0.245 80 G HA3 0.333 4.480 3.960 0.312 0.000 0.245 80 G C 0.308 175.326 174.900 0.197 0.000 1.294 80 G CA -0.306 44.897 45.100 0.171 0.000 0.896 80 G HN 0.341 nan 8.290 nan 0.000 0.522 81 I N 4.147 124.802 120.570 0.142 0.000 2.325 81 I HA 0.152 4.509 4.170 0.312 0.000 0.291 81 I C -1.881 174.244 176.117 0.013 0.000 1.019 81 I CA -1.829 59.495 61.300 0.041 0.000 1.302 81 I CB 1.771 39.737 38.000 -0.057 0.000 1.401 81 I HN 0.252 nan 8.210 nan 0.000 0.485 82 P HA -0.031 nan 4.420 nan 0.000 0.264 82 P C -0.903 176.379 177.300 -0.030 0.000 1.183 82 P CA 0.336 63.431 63.100 -0.010 0.000 0.763 82 P CB 0.465 32.156 31.700 -0.014 0.000 0.807 83 D N 2.094 122.482 120.400 -0.021 0.000 2.896 83 D HA 0.067 4.894 4.640 0.312 0.000 0.241 83 D C 0.132 176.420 176.300 -0.021 0.000 1.188 83 D CA -0.362 53.626 54.000 -0.021 0.000 0.879 83 D CB 1.374 42.168 40.800 -0.009 0.000 1.553 83 D HN 0.173 nan 8.370 nan 0.000 0.515 84 D N 2.267 122.653 120.400 -0.023 0.000 2.309 84 D HA -0.082 4.744 4.640 0.312 0.000 0.212 84 D C 1.226 177.517 176.300 -0.016 0.000 0.968 84 D CA 0.596 54.583 54.000 -0.022 0.000 0.882 84 D CB 0.370 41.157 40.800 -0.022 0.000 0.918 84 D HN 0.449 nan 8.370 nan 0.000 0.503 85 A N 0.028 122.841 122.820 -0.012 0.000 2.348 85 A HA 0.069 4.576 4.320 0.312 0.000 0.224 85 A C 0.951 178.532 177.584 -0.005 0.000 1.227 85 A CA -0.146 51.886 52.037 -0.007 0.000 0.885 85 A CB 0.254 19.251 19.000 -0.005 0.000 0.933 85 A HN -0.127 nan 8.150 nan 0.000 0.506 86 K N 1.669 122.065 120.400 -0.007 0.000 2.292 86 K HA 0.464 4.971 4.320 0.312 0.000 0.270 86 K C -0.930 175.666 176.600 -0.008 0.000 1.062 86 K CA -0.362 55.923 56.287 -0.004 0.000 0.916 86 K CB 0.136 32.636 32.500 -0.000 0.000 1.166 86 K HN 0.075 nan 8.250 nan 0.000 0.458 87 L N 5.476 126.696 121.223 -0.006 0.000 2.307 87 L HA 0.444 4.971 4.340 0.312 0.000 0.282 87 L C 0.230 177.095 176.870 -0.008 0.000 1.051 87 L CA -0.754 54.081 54.840 -0.008 0.000 0.804 87 L CB 0.777 42.832 42.059 -0.006 0.000 1.197 87 L HN 0.581 nan 8.230 nan 0.000 0.431 88 L N 3.419 124.635 121.223 -0.012 0.000 2.417 88 L HA 0.358 4.885 4.340 0.312 0.000 0.268 88 L C 0.471 177.338 176.870 -0.005 0.000 1.158 88 L CA -0.249 54.585 54.840 -0.011 0.000 0.819 88 L CB 0.589 42.636 42.059 -0.020 0.000 1.112 88 L HN 0.698 nan 8.230 nan 0.000 0.458 89 K N -0.095 120.304 120.400 -0.001 0.000 2.480 89 K HA 0.378 4.884 4.320 0.312 0.000 0.258 89 K C -1.213 175.390 176.600 0.005 0.000 0.990 89 K CA -1.059 55.228 56.287 0.001 0.000 0.857 89 K CB 1.617 34.118 32.500 0.002 0.000 1.384 89 K HN 0.329 nan 8.250 nan 0.000 0.446 90 D N -0.014 120.389 120.400 0.005 0.000 2.586 90 D HA 0.138 4.965 4.640 0.312 0.000 0.234 90 D C 1.106 177.412 176.300 0.010 0.000 1.132 90 D CA 2.724 56.729 54.000 0.008 0.000 0.860 90 D CB 0.121 40.925 40.800 0.007 0.000 1.159 90 D HN 0.800 nan 8.370 nan 0.000 0.490 91 G N 3.172 111.980 108.800 0.014 0.000 2.241 91 G HA2 -0.264 3.883 3.960 0.312 0.000 0.244 91 G HA3 -0.264 3.883 3.960 0.312 0.000 0.244 91 G C 0.162 175.071 174.900 0.014 0.000 0.998 91 G CA 0.115 45.223 45.100 0.015 0.000 0.621 91 G HN 0.648 nan 8.290 nan 0.000 0.519 92 D N 1.128 121.536 120.400 0.014 0.000 2.423 92 D HA 0.445 5.272 4.640 0.312 0.000 0.238 92 D C 1.161 177.474 176.300 0.021 0.000 1.142 92 D CA 0.713 54.721 54.000 0.012 0.000 0.884 92 D CB 0.763 41.569 40.800 0.010 0.000 1.199 92 D HN 0.843 nan 8.370 nan 0.000 0.438 93 I N -1.605 118.973 120.570 0.013 0.000 2.404 93 I HA 0.605 4.961 4.170 0.312 0.000 0.293 93 I C -0.923 175.204 176.117 0.017 0.000 0.992 93 I CA -0.867 60.443 61.300 0.016 0.000 1.149 93 I CB 1.786 39.780 38.000 -0.010 0.000 1.315 93 I HN -0.104 nan 8.210 nan 0.000 0.446 94 V N 5.182 125.128 119.914 0.052 0.000 2.760 94 V HA 0.430 4.736 4.120 0.312 0.000 0.309 94 V C -0.504 175.647 176.094 0.094 0.000 1.077 94 V CA -0.596 61.739 62.300 0.059 0.000 0.910 94 V CB 1.767 33.625 31.823 0.058 0.000 1.008 94 V HN 0.889 nan 8.190 nan 0.000 0.424 95 N N 4.272 122.990 118.700 0.030 0.000 2.400 95 N HA 0.552 5.479 4.740 0.312 0.000 0.288 95 N C -1.368 174.183 175.510 0.067 0.000 1.024 95 N CA -0.370 52.681 53.050 0.001 0.000 0.894 95 N CB 1.657 40.093 38.487 -0.085 0.000 1.173 95 N HN 0.688 nan 8.380 nan 0.000 0.487 96 I N 2.088 122.743 120.570 0.143 0.000 2.389 96 I HA 0.170 4.527 4.170 0.312 0.000 0.288 96 I C -0.572 175.596 176.117 0.085 0.000 0.999 96 I CA -0.797 60.577 61.300 0.123 0.000 1.129 96 I CB 1.681 39.782 38.000 0.169 0.000 1.288 96 I HN 0.375 nan 8.210 nan 0.000 0.444 97 D N 6.355 126.786 120.400 0.052 0.000 2.308 97 D HA 0.495 5.322 4.640 0.312 0.000 0.242 97 D C -1.019 175.313 176.300 0.053 0.000 1.059 97 D CA -0.200 53.830 54.000 0.049 0.000 0.830 97 D CB 2.035 42.865 40.800 0.051 0.000 1.161 97 D HN 0.083 nan 8.370 nan 0.000 0.494 98 V N 2.899 122.847 119.914 0.058 0.000 2.680 98 V HA 0.627 4.934 4.120 0.312 0.000 0.309 98 V C -0.005 176.100 176.094 0.018 0.000 1.052 98 V CA -0.588 61.736 62.300 0.040 0.000 0.908 98 V CB 2.222 34.075 31.823 0.050 0.000 1.001 98 V HN 0.638 nan 8.190 nan 0.000 0.431 99 T N 3.339 117.861 114.554 -0.053 0.000 3.031 99 T HA 0.525 5.062 4.350 0.312 0.000 0.305 99 T C -0.623 173.958 174.700 -0.197 0.000 0.985 99 T CA -0.445 61.550 62.100 -0.176 0.000 1.008 99 T CB 1.468 70.039 68.868 -0.496 0.000 1.005 99 T HN 0.732 nan 8.240 nan 0.000 0.444 100 V N 1.573 121.397 119.914 -0.149 0.000 2.769 100 V HA 0.791 5.098 4.120 0.312 0.000 0.312 100 V C -0.546 175.404 176.094 -0.239 0.000 1.058 100 V CA -1.114 61.095 62.300 -0.151 0.000 0.952 100 V CB 1.651 33.430 31.823 -0.073 0.000 1.019 100 V HN 0.829 nan 8.190 nan 0.000 0.445 101 I N 2.559 122.960 120.570 -0.281 0.000 2.406 101 I HA 0.695 5.051 4.170 0.312 0.000 0.290 101 I C -0.482 175.525 176.117 -0.184 0.000 0.999 101 I CA -0.587 60.477 61.300 -0.393 0.000 1.124 101 I CB 1.917 39.610 38.000 -0.512 0.000 1.289 101 I HN 0.680 nan 8.210 nan 0.000 0.441 102 K N 4.809 125.145 120.400 -0.107 0.000 2.565 102 K HA 0.289 4.796 4.320 0.312 0.000 0.249 102 K C -0.485 176.139 176.600 0.039 0.000 0.958 102 K CA -0.328 55.942 56.287 -0.028 0.000 0.806 102 K CB 0.947 33.442 32.500 -0.009 0.000 1.194 102 K HN 0.511 nan 8.250 nan 0.000 0.434 103 D N 3.647 124.068 120.400 0.035 0.000 2.772 103 D HA -0.179 4.648 4.640 0.312 0.000 0.233 103 D C 0.683 177.073 176.300 0.149 0.000 1.143 103 D CA 2.529 56.582 54.000 0.088 0.000 0.700 103 D CB -1.089 39.777 40.800 0.110 0.000 1.076 103 D HN 1.043 nan 8.370 nan 0.000 0.430 104 G N -1.915 106.887 108.800 0.003 0.000 2.179 104 G HA2 -0.302 3.845 3.960 0.312 0.000 0.260 104 G HA3 -0.302 3.845 3.960 0.312 0.000 0.260 104 G C 0.281 174.965 174.900 -0.360 0.000 0.977 104 G CA 0.373 45.380 45.100 -0.155 0.000 0.641 104 G HN 0.467 nan 8.290 nan 0.000 0.533 105 F N 0.276 120.191 119.950 -0.058 0.000 2.522 105 F HA 0.739 5.452 4.527 0.310 0.000 0.324 105 F C 0.607 176.348 175.800 -0.098 0.000 1.077 105 F CA -1.053 56.951 58.000 0.007 0.000 0.944 105 F CB 1.443 40.461 39.000 0.031 0.000 1.175 105 F HN 0.036 nan 8.300 nan 0.000 0.468 106 H N -0.138 118.996 119.070 0.108 0.000 2.467 106 H HA 0.609 5.386 4.556 0.369 0.000 0.331 106 H C 0.160 175.506 175.328 0.029 0.000 1.120 106 H CA -0.870 55.172 56.048 -0.011 0.000 1.270 106 H CB 1.354 31.057 29.762 -0.099 0.000 1.466 106 H HN 0.740 nan 8.280 nan 0.000 0.504 107 G N 1.351 110.196 108.800 0.075 0.000 2.557 107 G HA2 0.383 4.530 3.960 0.312 0.000 0.310 107 G HA3 0.383 4.530 3.960 0.312 0.000 0.310 107 G C -1.251 173.677 174.900 0.047 0.000 1.328 107 G CA -0.462 44.677 45.100 0.065 0.000 0.945 107 G HN 0.577 nan 8.290 nan 0.000 0.494 108 D N 0.691 121.144 120.400 0.088 0.000 2.593 108 D HA 0.682 5.509 4.640 0.312 0.000 0.251 108 D C -0.560 175.811 176.300 0.118 0.000 1.140 108 D CA -0.177 53.890 54.000 0.113 0.000 0.855 108 D CB 2.146 43.079 40.800 0.223 0.000 1.267 108 D HN 0.362 nan 8.370 nan 0.000 0.532 109 T N 0.978 115.590 114.554 0.097 0.000 2.886 109 T HA 0.646 5.183 4.350 0.312 0.000 0.330 109 T C -1.657 173.061 174.700 0.031 0.000 1.488 109 T CA -0.409 61.731 62.100 0.066 0.000 1.054 109 T CB 0.902 69.825 68.868 0.092 0.000 1.348 109 T HN 0.407 nan 8.240 nan 0.000 0.489 110 S N 2.228 117.907 115.700 -0.035 0.000 2.607 110 S HA 0.917 5.574 4.470 0.312 0.000 0.273 110 S C -1.508 172.978 174.600 -0.190 0.000 1.148 110 S CA -0.840 57.321 58.200 -0.065 0.000 0.833 110 S CB 2.068 65.238 63.200 -0.049 0.000 1.130 110 S HN 1.144 nan 8.310 nan 0.000 0.470 111 K N 0.195 120.420 120.400 -0.292 0.000 2.555 111 K HA 0.617 5.124 4.320 0.312 0.000 0.279 111 K C -1.312 174.837 176.600 -0.750 0.000 0.986 111 K CA -1.094 54.816 56.287 -0.628 0.000 0.880 111 K CB 1.196 33.423 32.500 -0.455 0.000 1.474 111 K HN 0.472 nan 8.250 nan 0.000 0.433 112 M N 1.690 120.620 119.600 -1.116 0.000 2.318 112 M HA 0.443 5.110 4.480 0.312 0.000 0.347 112 M C -1.160 174.855 176.300 -0.475 0.000 1.175 112 M CA -0.418 54.517 55.300 -0.609 0.000 1.075 112 M CB 0.239 32.522 32.600 -0.528 0.000 1.614 112 M HN 0.601 nan 8.290 nan 0.000 0.456 113 F N 2.455 122.339 119.950 -0.110 0.000 2.520 113 F HA 0.572 5.285 4.527 0.310 0.000 0.322 113 F C 0.054 175.836 175.800 -0.029 0.000 1.103 113 F CA -0.586 57.389 58.000 -0.043 0.000 0.926 113 F CB 1.370 40.349 39.000 -0.035 0.000 1.154 113 F HN 0.358 nan 8.300 nan 0.000 0.453 114 I N 3.907 124.573 120.570 0.160 0.000 2.336 114 I HA 0.343 4.700 4.170 0.312 0.000 0.292 114 I C -0.716 175.458 176.117 0.096 0.000 0.991 114 I CA -0.955 60.403 61.300 0.097 0.000 1.227 114 I CB 1.457 39.495 38.000 0.063 0.000 1.366 114 I HN 0.196 nan 8.210 nan 0.000 0.466 115 V N 6.399 126.353 119.914 0.067 0.000 2.432 115 V HA 0.536 4.843 4.120 0.312 0.000 0.275 115 V C 1.010 177.122 176.094 0.031 0.000 1.043 115 V CA 0.204 62.531 62.300 0.044 0.000 0.925 115 V CB 0.376 32.214 31.823 0.025 0.000 0.985 115 V HN 1.119 nan 8.190 nan 0.000 0.466 116 G N 4.561 113.377 108.800 0.026 0.000 2.582 116 G HA2 -0.320 3.827 3.960 0.312 0.000 0.288 116 G HA3 -0.320 3.827 3.960 0.312 0.000 0.288 116 G C 0.199 175.112 174.900 0.022 0.000 1.247 116 G CA 0.485 45.597 45.100 0.019 0.000 0.972 116 G HN 0.943 nan 8.290 nan 0.000 0.557 117 K N 2.812 123.222 120.400 0.017 0.000 2.402 117 K HA 0.283 4.790 4.320 0.312 0.000 0.285 117 K C -1.703 174.910 176.600 0.021 0.000 1.054 117 K CA -0.708 55.590 56.287 0.018 0.000 1.001 117 K CB 0.500 33.008 32.500 0.014 0.000 0.946 117 K HN 0.367 nan 8.250 nan 0.000 0.473 118 P HA 0.014 nan 4.420 nan 0.000 0.275 118 P C -0.741 176.572 177.300 0.023 0.000 1.228 118 P CA -0.326 62.790 63.100 0.026 0.000 0.786 118 P CB 0.971 32.689 31.700 0.031 0.000 0.927 119 T N -0.424 114.143 114.554 0.022 0.000 2.837 119 T HA 0.245 4.782 4.350 0.312 0.000 0.285 119 T C 1.455 176.170 174.700 0.026 0.000 0.984 119 T CA -0.678 61.435 62.100 0.021 0.000 1.049 119 T CB 0.375 69.253 68.868 0.017 0.000 0.947 119 T HN 0.035 nan 8.240 nan 0.000 0.472 120 I N 2.175 122.762 120.570 0.028 0.000 2.248 120 I HA -0.156 4.201 4.170 0.312 0.000 0.248 120 I C 2.448 178.594 176.117 0.048 0.000 1.107 120 I CA 1.333 62.655 61.300 0.036 0.000 1.373 120 I CB -0.685 37.335 38.000 0.033 0.000 1.055 120 I HN 0.679 nan 8.210 nan 0.000 0.418 121 M N 0.130 119.757 119.600 0.045 0.000 2.117 121 M HA -0.091 4.576 4.480 0.312 0.000 0.262 121 M C 2.322 178.642 176.300 0.032 0.000 1.065 121 M CA 1.958 57.292 55.300 0.057 0.000 1.114 121 M CB -1.644 30.982 32.600 0.043 0.000 1.361 121 M HN 0.314 nan 8.290 nan 0.000 0.408 122 G N -0.370 108.439 108.800 0.015 0.000 2.421 122 G HA2 -0.250 3.897 3.960 0.312 0.000 0.216 122 G HA3 -0.250 3.897 3.960 0.312 0.000 0.216 122 G C 1.446 176.358 174.900 0.019 0.000 1.171 122 G CA 0.901 46.002 45.100 0.002 0.000 0.775 122 G HN 0.511 nan 8.290 nan 0.000 0.543 123 E N 0.860 121.081 120.200 0.036 0.000 2.051 123 E HA -0.171 4.366 4.350 0.312 0.000 0.192 123 E C 2.461 179.098 176.600 0.062 0.000 0.991 123 E CA 1.079 57.507 56.400 0.046 0.000 0.799 123 E CB -0.290 29.436 29.700 0.043 0.000 0.748 123 E HN 0.484 nan 8.360 nan 0.000 0.449 124 R N 0.174 120.723 120.500 0.081 0.000 2.070 124 R HA -0.171 4.356 4.340 0.312 0.000 0.233 124 R C 2.732 179.138 176.300 0.176 0.000 1.137 124 R CA 1.590 57.772 56.100 0.137 0.000 0.945 124 R CB -0.499 29.909 30.300 0.180 0.000 0.845 124 R HN 0.227 nan 8.270 nan 0.000 0.430 125 L N 0.824 122.090 121.223 0.072 0.000 2.012 125 L HA -0.208 4.319 4.340 0.312 0.000 0.210 125 L C 2.264 179.128 176.870 -0.009 0.000 1.073 125 L CA 1.809 56.567 54.840 -0.136 0.000 0.748 125 L CB -0.695 41.150 42.059 -0.356 0.000 0.891 125 L HN 0.340 nan 8.230 nan 0.000 0.431 126 C N -0.537 118.789 119.300 0.044 0.000 2.429 126 C HA -0.129 4.518 4.460 0.312 0.000 0.277 126 C C 2.887 177.946 174.990 0.115 0.000 1.262 126 C CA 1.070 60.183 59.018 0.160 0.000 1.733 126 C CB -1.056 26.776 27.740 0.154 0.000 2.010 126 C HN 0.596 nan 8.230 nan 0.000 0.483 127 R N 0.821 121.353 120.500 0.054 0.000 2.073 127 R HA -0.116 4.411 4.340 0.312 0.000 0.234 127 R C 2.049 178.357 176.300 0.013 0.000 1.134 127 R CA 1.683 57.777 56.100 -0.010 0.000 0.952 127 R CB -0.261 30.061 30.300 0.036 0.000 0.850 127 R HN 0.345 nan 8.270 nan 0.000 0.433 128 I N 0.865 121.519 120.570 0.140 0.000 2.226 128 I HA -0.214 4.143 4.170 0.312 0.000 0.245 128 I C 2.134 178.402 176.117 0.251 0.000 1.100 128 I CA 1.554 63.011 61.300 0.261 0.000 1.374 128 I CB -1.371 36.836 38.000 0.346 0.000 1.057 128 I HN 0.274 nan 8.210 nan 0.000 0.413 129 T N 0.269 114.909 114.554 0.143 0.000 2.708 129 T HA -0.255 4.282 4.350 0.312 0.000 0.266 129 T C 1.870 176.533 174.700 -0.061 0.000 1.037 129 T CA 1.549 63.717 62.100 0.113 0.000 1.146 129 T CB -0.234 68.730 68.868 0.161 0.000 0.865 129 T HN 0.386 nan 8.240 nan 0.000 0.435 130 Q N 0.336 119.891 119.800 -0.408 0.000 2.084 130 Q HA -0.150 4.377 4.340 0.312 0.000 0.202 130 Q C 2.151 177.714 176.000 -0.728 0.000 0.978 130 Q CA 1.120 56.324 55.803 -0.999 0.000 0.844 130 Q CB 0.048 27.831 28.738 -1.593 0.000 0.898 130 Q HN 0.360 nan 8.270 nan 0.000 0.426 131 E N 0.222 120.197 120.200 -0.376 0.000 2.153 131 E HA -0.140 4.397 4.350 0.312 0.000 0.194 131 E C 2.088 178.547 176.600 -0.235 0.000 0.988 131 E CA 1.320 57.587 56.400 -0.221 0.000 0.811 131 E CB -0.130 29.579 29.700 0.015 0.000 0.746 131 E HN 0.468 nan 8.360 nan 0.000 0.466 132 S N 0.755 116.425 115.700 -0.051 0.000 2.387 132 S HA -0.114 4.543 4.470 0.312 0.000 0.226 132 S C 2.054 176.650 174.600 -0.005 0.000 1.026 132 S CA 0.803 59.001 58.200 -0.003 0.000 0.972 132 S CB -0.308 63.051 63.200 0.265 0.000 0.814 132 S HN 0.197 nan 8.310 nan 0.000 0.477 133 L N 0.511 121.722 121.223 -0.021 0.000 2.027 133 L HA 0.087 4.614 4.340 0.312 0.000 0.206 133 L C 2.270 179.249 176.870 0.181 0.000 1.074 133 L CA 1.704 56.585 54.840 0.068 0.000 0.745 133 L CB -1.201 40.877 42.059 0.032 0.000 0.898 133 L HN 0.207 nan 8.230 nan 0.000 0.433 134 Y N 0.371 120.635 120.300 -0.060 0.000 2.181 134 Y HA -0.183 4.553 4.550 0.309 0.000 0.288 134 Y C 2.496 178.347 175.900 -0.082 0.000 1.146 134 Y CA 1.485 59.546 58.100 -0.065 0.000 1.164 134 Y CB -1.362 37.039 38.460 -0.098 0.000 0.982 134 Y HN 0.406 nan 8.280 nan 0.000 0.515 135 L N -0.565 120.666 121.223 0.012 0.000 2.083 135 L HA 0.003 4.530 4.340 0.312 0.000 0.209 135 L C 2.313 179.183 176.870 -0.000 0.000 1.083 135 L CA 2.085 56.879 54.840 -0.076 0.000 0.752 135 L CB -1.434 40.456 42.059 -0.282 0.000 0.899 135 L HN -0.028 nan 8.230 nan 0.000 0.433 136 A N 0.464 123.311 122.820 0.045 0.000 1.898 136 A HA -0.040 4.467 4.320 0.312 0.000 0.216 136 A C 2.308 179.957 177.584 0.109 0.000 1.181 136 A CA 1.933 54.026 52.037 0.094 0.000 0.620 136 A CB -0.993 18.097 19.000 0.149 0.000 0.819 136 A HN 0.522 nan 8.150 nan 0.000 0.442 137 L N -0.960 120.330 121.223 0.111 0.000 2.046 137 L HA -0.189 4.338 4.340 0.312 0.000 0.208 137 L C 2.732 179.645 176.870 0.072 0.000 1.077 137 L CA 1.401 56.290 54.840 0.080 0.000 0.747 137 L CB -0.470 41.620 42.059 0.052 0.000 0.896 137 L HN 0.340 nan 8.230 nan 0.000 0.432 138 R N -0.470 120.070 120.500 0.065 0.000 2.237 138 R HA -0.073 4.454 4.340 0.312 0.000 0.219 138 R C 2.047 178.447 176.300 0.166 0.000 1.080 138 R CA 0.993 57.163 56.100 0.117 0.000 0.995 138 R CB -0.168 30.171 30.300 0.066 0.000 0.875 138 R HN 0.434 nan 8.270 nan 0.000 0.462 139 M N 0.095 119.741 119.600 0.077 0.000 2.514 139 M HA 0.038 4.705 4.480 0.312 0.000 0.258 139 M C 0.277 176.581 176.300 0.007 0.000 1.119 139 M CA 0.282 55.583 55.300 0.002 0.000 1.111 139 M CB 0.655 33.263 32.600 0.013 0.000 1.390 139 M HN -0.201 nan 8.290 nan 0.000 0.475 140 V N 4.067 124.037 119.914 0.093 0.000 2.458 140 V HA 0.027 4.334 4.120 0.312 0.000 0.287 140 V C 0.068 176.225 176.094 0.105 0.000 1.009 140 V CA 0.497 62.870 62.300 0.123 0.000 1.091 140 V CB -0.953 30.955 31.823 0.142 0.000 0.960 140 V HN 0.421 nan 8.190 nan 0.000 0.476 141 K N 4.503 124.946 120.400 0.072 0.000 2.660 141 K HA 0.483 4.990 4.320 0.312 0.000 0.285 141 K C -3.438 173.188 176.600 0.043 0.000 0.997 141 K CA -1.887 54.436 56.287 0.061 0.000 0.861 141 K CB 1.451 33.958 32.500 0.010 0.000 1.469 141 K HN 0.186 nan 8.250 nan 0.000 0.395 142 P HA 0.027 nan 4.420 nan 0.000 0.265 142 P C 0.637 177.944 177.300 0.011 0.000 1.187 142 P CA 1.885 65.004 63.100 0.033 0.000 0.766 142 P CB 0.597 32.315 31.700 0.030 0.000 0.820 143 G N 1.815 110.619 108.800 0.007 0.000 2.241 143 G HA2 -0.267 3.880 3.960 0.312 0.000 0.244 143 G HA3 -0.267 3.880 3.960 0.312 0.000 0.244 143 G C 0.145 175.037 174.900 -0.014 0.000 0.998 143 G CA -0.100 44.997 45.100 -0.005 0.000 0.621 143 G HN 0.591 nan 8.290 nan 0.000 0.519 144 I N 1.789 122.351 120.570 -0.013 0.000 2.519 144 I HA 0.509 4.866 4.170 0.312 0.000 0.287 144 I C 0.258 176.361 176.117 -0.024 0.000 1.047 144 I CA -1.248 60.039 61.300 -0.021 0.000 1.381 144 I CB 0.986 38.974 38.000 -0.021 0.000 1.417 144 I HN 0.192 nan 8.210 nan 0.000 0.540 145 N N 5.941 124.621 118.700 -0.033 0.000 2.479 145 N HA 0.196 5.123 4.740 0.312 0.000 0.285 145 N C 0.811 176.284 175.510 -0.062 0.000 1.075 145 N CA -0.257 52.764 53.050 -0.049 0.000 0.967 145 N CB 1.368 39.828 38.487 -0.045 0.000 1.137 145 N HN 0.706 nan 8.380 nan 0.000 0.472 146 L N 2.584 123.747 121.223 -0.100 0.000 2.187 146 L HA -0.126 4.401 4.340 0.312 0.000 0.213 146 L C 2.491 179.298 176.870 -0.105 0.000 1.100 146 L CA 0.927 55.691 54.840 -0.127 0.000 0.765 146 L CB -0.196 41.738 42.059 -0.208 0.000 0.904 146 L HN 0.601 nan 8.230 nan 0.000 0.437 147 R N 0.553 120.995 120.500 -0.097 0.000 2.096 147 R HA -0.190 4.337 4.340 0.312 0.000 0.235 147 R C 2.037 178.305 176.300 -0.054 0.000 1.127 147 R CA 1.537 57.582 56.100 -0.091 0.000 0.968 147 R CB -0.021 30.233 30.300 -0.076 0.000 0.861 147 R HN 0.443 nan 8.270 nan 0.000 0.440 148 E N 0.192 120.370 120.200 -0.037 0.000 2.077 148 E HA -0.186 4.351 4.350 0.312 0.000 0.193 148 E C 2.051 178.652 176.600 0.002 0.000 0.989 148 E CA 1.461 57.852 56.400 -0.014 0.000 0.800 148 E CB -0.090 29.601 29.700 -0.015 0.000 0.746 148 E HN 0.433 nan 8.360 nan 0.000 0.452 149 I N 0.914 121.485 120.570 0.001 0.000 2.202 149 I HA -0.154 4.203 4.170 0.312 0.000 0.242 149 I C 2.605 178.752 176.117 0.050 0.000 1.091 149 I CA 1.155 62.475 61.300 0.033 0.000 1.368 149 I CB -0.619 37.410 38.000 0.048 0.000 1.058 149 I HN 0.152 nan 8.210 nan 0.000 0.410 150 G N 0.647 109.450 108.800 0.005 0.000 2.418 150 G HA2 -0.227 3.920 3.960 0.312 0.000 0.217 150 G HA3 -0.227 3.920 3.960 0.312 0.000 0.217 150 G C 1.882 176.820 174.900 0.063 0.000 1.158 150 G CA 0.847 45.953 45.100 0.011 0.000 0.771 150 G HN 0.482 nan 8.290 nan 0.000 0.545 151 A N 1.223 124.064 122.820 0.035 0.000 1.902 151 A HA 0.240 4.747 4.320 0.312 0.000 0.217 151 A C 2.829 180.471 177.584 0.095 0.000 1.181 151 A CA 2.324 54.399 52.037 0.065 0.000 0.623 151 A CB -0.829 18.192 19.000 0.036 0.000 0.818 151 A HN 0.796 nan 8.150 nan 0.000 0.443 152 A N -0.037 122.833 122.820 0.084 0.000 1.902 152 A HA -0.094 4.413 4.320 0.312 0.000 0.217 152 A C 2.135 179.809 177.584 0.151 0.000 1.181 152 A CA 1.541 53.637 52.037 0.098 0.000 0.623 152 A CB -0.623 18.414 19.000 0.062 0.000 0.818 152 A HN 0.507 nan 8.150 nan 0.000 0.443 153 I N -0.637 120.029 120.570 0.161 0.000 2.127 153 I HA -0.337 4.019 4.170 0.312 0.000 0.241 153 I C 2.861 179.135 176.117 0.261 0.000 1.075 153 I CA 1.999 63.430 61.300 0.218 0.000 1.334 153 I CB -0.462 37.682 38.000 0.239 0.000 1.040 153 I HN 0.566 nan 8.210 nan 0.000 0.405 154 Q N 1.604 121.542 119.800 0.231 0.000 2.061 154 Q HA -0.304 4.223 4.340 0.312 0.000 0.204 154 Q C 2.280 178.383 176.000 0.173 0.000 0.984 154 Q CA 2.114 58.045 55.803 0.213 0.000 0.846 154 Q CB -0.124 28.748 28.738 0.223 0.000 0.902 154 Q HN 0.352 nan 8.270 nan 0.000 0.421 155 K N -0.539 119.959 120.400 0.163 0.000 2.063 155 K HA -0.210 4.297 4.320 0.312 0.000 0.208 155 K C 1.942 178.631 176.600 0.149 0.000 1.048 155 K CA 1.560 57.926 56.287 0.132 0.000 0.928 155 K CB -0.369 32.204 32.500 0.122 0.000 0.713 155 K HN 0.267 nan 8.250 nan 0.000 0.442 156 F N 1.158 121.139 119.950 0.052 0.000 2.075 156 F HA -0.191 4.522 4.527 0.311 0.000 0.297 156 F C 1.879 177.702 175.800 0.038 0.000 1.113 156 F CA 1.369 59.393 58.000 0.040 0.000 1.218 156 F CB -0.490 38.541 39.000 0.052 0.000 0.984 156 F HN -0.193 nan 8.300 nan 0.000 0.472 157 V N 0.774 120.758 119.914 0.118 0.000 2.287 157 V HA -0.318 3.989 4.120 0.312 0.000 0.248 157 V C 2.254 178.324 176.094 -0.041 0.000 1.053 157 V CA 2.426 64.756 62.300 0.050 0.000 1.027 157 V CB -0.794 31.154 31.823 0.208 0.000 0.646 157 V HN 0.386 nan 8.190 nan 0.000 0.447 158 E N 0.224 120.424 120.200 0.001 0.000 2.150 158 E HA -0.116 4.421 4.350 0.312 0.000 0.193 158 E C 2.242 178.774 176.600 -0.112 0.000 0.985 158 E CA 1.079 57.464 56.400 -0.025 0.000 0.814 158 E CB -0.288 29.424 29.700 0.020 0.000 0.752 158 E HN 0.608 nan 8.360 nan 0.000 0.466 159 A N 1.374 124.106 122.820 -0.146 0.000 2.067 159 A HA -0.145 4.362 4.320 0.312 0.000 0.219 159 A C 1.779 179.183 177.584 -0.299 0.000 1.158 159 A CA 0.970 52.899 52.037 -0.180 0.000 0.661 159 A CB -0.037 18.875 19.000 -0.147 0.000 0.801 159 A HN 0.005 nan 8.150 nan 0.000 0.452 160 E N -1.314 118.618 120.200 -0.448 0.000 2.478 160 E HA 0.167 4.704 4.350 0.312 0.000 0.194 160 E C 1.293 177.424 176.600 -0.780 0.000 1.045 160 E CA 0.680 56.681 56.400 -0.666 0.000 0.868 160 E CB -0.048 29.122 29.700 -0.883 0.000 0.885 160 E HN 0.761 nan 8.360 nan 0.000 0.505 161 G N 0.629 109.150 108.800 -0.466 0.000 2.157 161 G HA2 -0.244 3.903 3.960 0.312 0.000 0.239 161 G HA3 -0.244 3.903 3.960 0.312 0.000 0.239 161 G C 0.074 174.905 174.900 -0.114 0.000 0.982 161 G CA 0.070 44.993 45.100 -0.295 0.000 0.650 161 G HN 0.113 nan 8.290 nan 0.000 0.527 162 F N 1.338 121.256 119.950 -0.053 0.000 2.452 162 F HA 0.850 5.564 4.527 0.311 0.000 0.353 162 F C 0.979 176.770 175.800 -0.016 0.000 1.089 162 F CA -1.302 56.679 58.000 -0.031 0.000 1.080 162 F CB 1.273 40.254 39.000 -0.032 0.000 1.399 162 F HN 0.391 nan 8.300 nan 0.000 0.492 163 S N -0.738 115.095 115.700 0.221 0.000 2.599 163 S HA 0.819 5.476 4.470 0.312 0.000 0.287 163 S C -1.456 173.205 174.600 0.100 0.000 1.105 163 S CA -0.825 57.445 58.200 0.116 0.000 0.899 163 S CB 1.597 64.837 63.200 0.067 0.000 1.100 163 S HN 0.313 nan 8.310 nan 0.000 0.482 164 V N 2.042 122.006 119.914 0.083 0.000 2.398 164 V HA 0.392 4.699 4.120 0.312 0.000 0.286 164 V C -0.059 176.062 176.094 0.045 0.000 1.026 164 V CA -0.811 61.548 62.300 0.098 0.000 0.868 164 V CB 1.517 33.442 31.823 0.169 0.000 0.982 164 V HN 0.826 nan 8.190 nan 0.000 0.443 165 V N 6.940 126.901 119.914 0.077 0.000 2.585 165 V HA 0.160 4.467 4.120 0.312 0.000 0.296 165 V C 1.373 177.506 176.094 0.064 0.000 1.035 165 V CA -0.149 62.193 62.300 0.071 0.000 1.084 165 V CB 0.855 32.761 31.823 0.139 0.000 0.953 165 V HN 0.831 nan 8.190 nan 0.000 0.483 166 R N 3.124 123.577 120.500 -0.078 0.000 2.189 166 R HA 0.057 4.584 4.340 0.312 0.000 0.203 166 R C 1.665 177.935 176.300 -0.050 0.000 1.012 166 R CA 0.306 56.291 56.100 -0.191 0.000 1.015 166 R CB -0.116 29.916 30.300 -0.445 0.000 0.938 166 R HN 0.691 nan 8.270 nan 0.000 0.472 167 E N -0.075 120.044 120.200 -0.135 0.000 2.265 167 E HA -0.064 4.473 4.350 0.312 0.000 0.196 167 E C -0.289 175.917 176.600 -0.658 0.000 0.996 167 E CA 1.014 57.162 56.400 -0.421 0.000 0.832 167 E CB -0.031 29.293 29.700 -0.627 0.000 0.756 167 E HN 0.275 nan 8.360 nan 0.000 0.491 168 Y N -1.343 119.023 120.300 0.110 0.000 2.562 168 Y HA 0.513 5.240 4.550 0.296 0.000 0.343 168 Y C 0.103 176.152 175.900 0.248 0.000 1.025 168 Y CA -1.483 56.710 58.100 0.155 0.000 1.082 168 Y CB 1.504 40.037 38.460 0.122 0.000 1.264 168 Y HN -0.031 nan 8.280 nan 0.000 0.478 169 C N -1.129 118.411 119.300 0.402 0.000 3.291 169 C HA 0.961 5.608 4.460 0.312 0.000 0.316 169 C C 0.500 175.710 174.990 0.366 0.000 1.391 169 C CA -0.811 58.373 59.018 0.276 0.000 1.394 169 C CB 1.110 28.897 27.740 0.078 0.000 1.744 169 C HN 1.140 nan 8.230 nan 0.000 0.461 170 G N -0.102 108.804 108.800 0.177 0.000 2.653 170 G HA2 0.623 4.770 3.960 0.312 0.000 0.265 170 G HA3 0.623 4.770 3.960 0.312 0.000 0.265 170 G C -0.725 174.291 174.900 0.194 0.000 1.237 170 G CA 0.265 45.498 45.100 0.222 0.000 0.946 170 G HN 1.582 nan 8.290 nan 0.000 0.522 171 H N -3.767 115.407 119.070 0.174 0.000 3.037 171 H HA 0.577 5.338 4.556 0.341 0.000 0.336 171 H C 0.152 175.583 175.328 0.171 0.000 1.323 171 H CA -0.653 55.473 56.048 0.129 0.000 1.159 171 H CB 0.505 30.335 29.762 0.114 0.000 1.882 171 H HN 0.823 nan 8.280 nan 0.000 0.535 172 G N 0.259 109.206 108.800 0.245 0.000 2.594 172 G HA2 0.426 4.573 3.960 0.312 0.000 0.243 172 G HA3 0.426 4.573 3.960 0.312 0.000 0.243 172 G C -0.645 174.431 174.900 0.293 0.000 1.229 172 G CA -0.149 45.096 45.100 0.243 0.000 0.843 172 G HN 0.883 nan 8.290 nan 0.000 0.578 173 I N -0.066 120.646 120.570 0.237 0.000 2.842 173 I HA 0.665 5.022 4.170 0.312 0.000 0.297 173 I C 0.322 176.564 176.117 0.209 0.000 1.380 173 I CA 0.053 61.486 61.300 0.222 0.000 1.018 173 I CB 1.884 40.020 38.000 0.226 0.000 1.311 173 I HN 0.949 nan 8.210 nan 0.000 0.439 174 G N 5.045 113.963 108.800 0.197 0.000 2.667 174 G HA2 0.116 4.263 3.960 0.312 0.000 0.081 174 G HA3 0.116 4.263 3.960 0.312 0.000 0.081 174 G C 0.144 175.130 174.900 0.144 0.000 1.105 174 G CA -0.409 44.873 45.100 0.303 0.000 1.326 174 G HN 0.516 nan 8.290 nan 0.000 0.603 175 R N 0.577 120.994 120.500 -0.138 0.000 2.235 175 R HA 0.191 4.718 4.340 0.312 0.000 0.213 175 R C 1.173 177.480 176.300 0.012 0.000 1.059 175 R CA 0.782 56.722 56.100 -0.267 0.000 0.997 175 R CB 0.005 30.095 30.300 -0.350 0.000 0.884 175 R HN 0.388 nan 8.270 nan 0.000 0.462 176 G N -0.861 107.909 108.800 -0.049 0.000 2.416 176 G HA2 0.191 4.338 3.960 0.312 0.000 0.329 176 G HA3 0.191 4.338 3.960 0.312 0.000 0.329 176 G C -0.167 174.487 174.900 -0.409 0.000 1.173 176 G CA -0.658 44.370 45.100 -0.121 0.000 0.929 176 G HN -0.055 nan 8.290 nan 0.000 0.475 177 F N 1.421 120.886 119.950 -0.808 0.000 2.051 177 F HA 0.016 4.747 4.527 0.340 0.000 0.296 177 F C 0.797 176.319 175.800 -0.463 0.000 1.122 177 F CA 0.893 58.393 58.000 -0.832 0.000 1.201 177 F CB -0.331 38.275 39.000 -0.657 0.000 0.978 177 F HN 0.399 nan 8.300 nan 0.000 0.472 178 H N 0.438 119.447 119.070 -0.102 0.000 2.685 178 H HA 0.427 5.006 4.556 0.038 0.000 0.307 178 H C -0.526 174.836 175.328 0.057 0.000 1.017 178 H CA -0.653 55.317 56.048 -0.129 0.000 1.237 178 H CB 0.620 30.231 29.762 -0.253 0.000 1.409 178 H HN 0.217 nan 8.280 nan 0.000 0.488 179 E N 1.559 121.884 120.200 0.210 0.000 2.316 179 E HA 0.302 4.839 4.350 0.312 0.000 0.258 179 E C -0.353 176.344 176.600 0.162 0.000 0.952 179 E CA -1.103 55.394 56.400 0.162 0.000 0.818 179 E CB 1.979 31.764 29.700 0.140 0.000 1.260 179 E HN 0.512 nan 8.360 nan 0.000 0.416 180 E N 1.848 122.115 120.200 0.111 0.000 2.392 180 E HA 0.125 4.662 4.350 0.312 0.000 0.259 180 E C -2.027 174.615 176.600 0.069 0.000 1.108 180 E CA -1.356 55.090 56.400 0.077 0.000 0.916 180 E CB 0.409 30.137 29.700 0.047 0.000 0.989 180 E HN 0.240 nan 8.360 nan 0.000 0.432 181 P HA 0.105 nan 4.420 nan 0.000 0.284 181 P C -1.103 176.187 177.300 -0.016 0.000 1.287 181 P CA -0.558 62.524 63.100 -0.030 0.000 0.824 181 P CB 0.832 32.465 31.700 -0.110 0.000 1.180 182 Q N -0.414 119.369 119.800 -0.029 0.000 2.293 182 Q HA 0.378 4.904 4.340 0.312 0.000 0.251 182 Q C -0.630 175.305 176.000 -0.108 0.000 0.930 182 Q CA -0.586 55.211 55.803 -0.011 0.000 0.893 182 Q CB 1.106 29.836 28.738 -0.014 0.000 1.215 182 Q HN 0.164 nan 8.270 nan 0.000 0.425 183 V N 4.488 124.334 119.914 -0.114 0.000 2.250 183 V HA 0.146 4.452 4.120 0.312 0.000 0.268 183 V C -0.521 175.343 176.094 -0.384 0.000 1.043 183 V CA -0.555 61.609 62.300 -0.226 0.000 0.814 183 V CB 0.332 32.065 31.823 -0.150 0.000 1.072 183 V HN 0.587 nan 8.190 nan 0.000 0.451 184 L N 3.370 124.379 121.223 -0.357 0.000 2.461 184 L HA 0.276 4.803 4.340 0.312 0.000 0.272 184 L C 0.970 177.580 176.870 -0.432 0.000 1.197 184 L CA 0.605 55.191 54.840 -0.424 0.000 0.836 184 L CB -0.086 41.618 42.059 -0.591 0.000 1.105 184 L HN 0.564 nan 8.230 nan 0.000 0.477 185 H N 2.065 121.207 119.070 0.120 0.000 2.524 185 H HA 0.300 5.042 4.556 0.310 0.000 0.299 185 H C -1.092 174.393 175.328 0.261 0.000 1.074 185 H CA -0.181 55.975 56.048 0.179 0.000 1.115 185 H CB -0.254 29.639 29.762 0.219 0.000 1.522 185 H HN 0.530 nan 8.280 nan 0.000 0.543 186 Y N -3.246 117.116 120.300 0.103 0.000 2.670 186 Y HA 0.379 5.114 4.550 0.309 0.000 0.334 186 Y C -1.320 174.606 175.900 0.043 0.000 1.185 186 Y CA -2.125 56.026 58.100 0.085 0.000 1.053 186 Y CB 0.787 39.297 38.460 0.082 0.000 1.298 186 Y HN -0.141 nan 8.280 nan 0.000 0.459 187 D N 1.187 121.652 120.400 0.107 0.000 2.348 187 D HA 0.430 5.257 4.640 0.312 0.000 0.253 187 D C -0.876 175.417 176.300 -0.012 0.000 1.161 187 D CA 0.584 54.584 54.000 -0.000 0.000 0.876 187 D CB 1.003 41.841 40.800 0.065 0.000 1.160 187 D HN 0.781 nan 8.370 nan 0.000 0.459 188 S N 2.692 118.312 115.700 -0.133 0.000 2.575 188 S HA 0.315 4.972 4.470 0.312 0.000 0.278 188 S C 0.647 175.212 174.600 -0.058 0.000 1.139 188 S CA -0.809 57.344 58.200 -0.078 0.000 0.954 188 S CB 0.992 64.070 63.200 -0.204 0.000 1.054 188 S HN 0.520 nan 8.310 nan 0.000 0.483 189 R N 2.207 122.699 120.500 -0.013 0.000 2.241 189 R HA -0.006 4.521 4.340 0.312 0.000 0.224 189 R C 1.736 178.019 176.300 -0.028 0.000 1.101 189 R CA 1.141 57.231 56.100 -0.016 0.000 0.995 189 R CB -0.006 30.294 30.300 0.000 0.000 0.870 189 R HN 0.728 nan 8.270 nan 0.000 0.463 190 E N 0.712 120.890 120.200 -0.036 0.000 2.285 190 E HA -0.036 4.501 4.350 0.312 0.000 0.194 190 E C -0.256 176.307 176.600 -0.062 0.000 0.997 190 E CA 0.518 56.894 56.400 -0.041 0.000 0.845 190 E CB 0.377 30.057 29.700 -0.033 0.000 0.782 190 E HN 0.118 nan 8.360 nan 0.000 0.491 191 T N 1.052 115.551 114.554 -0.091 0.000 2.799 191 T HA 0.115 4.652 4.350 0.312 0.000 0.296 191 T C -0.143 174.507 174.700 -0.082 0.000 0.947 191 T CA 0.062 62.098 62.100 -0.108 0.000 1.141 191 T CB 0.276 69.051 68.868 -0.156 0.000 0.891 191 T HN 0.150 nan 8.240 nan 0.000 0.533 192 N N 2.831 121.485 118.700 -0.075 0.000 2.824 192 N HA 0.350 5.277 4.740 0.312 0.000 0.224 192 N C -1.681 173.791 175.510 -0.063 0.000 1.418 192 N CA -0.238 52.776 53.050 -0.060 0.000 0.743 192 N CB 0.636 39.097 38.487 -0.044 0.000 1.395 192 N HN 0.267 nan 8.380 nan 0.000 0.548 193 V N 2.259 122.125 119.914 -0.081 0.000 2.482 193 V HA 0.380 4.687 4.120 0.312 0.000 0.295 193 V C -0.021 176.023 176.094 -0.083 0.000 1.026 193 V CA -0.703 61.545 62.300 -0.087 0.000 0.856 193 V CB 1.629 33.375 31.823 -0.128 0.000 1.001 193 V HN 0.125 nan 8.190 nan 0.000 0.424 194 V N 5.955 125.836 119.914 -0.055 0.000 2.432 194 V HA 0.347 4.654 4.120 0.312 0.000 0.275 194 V C 0.205 176.282 176.094 -0.029 0.000 1.043 194 V CA -0.594 61.682 62.300 -0.039 0.000 0.925 194 V CB 1.439 33.248 31.823 -0.023 0.000 0.985 194 V HN 0.567 nan 8.190 nan 0.000 0.466 195 L N 5.912 127.125 121.223 -0.016 0.000 2.483 195 L HA 0.278 4.805 4.340 0.312 0.000 0.276 195 L C 0.346 177.241 176.870 0.043 0.000 1.213 195 L CA 0.659 55.516 54.840 0.028 0.000 0.843 195 L CB 0.060 42.167 42.059 0.080 0.000 1.107 195 L HN 0.640 nan 8.230 nan 0.000 0.487 196 K N 3.344 123.784 120.400 0.067 0.000 2.469 196 K HA 0.495 5.002 4.320 0.312 0.000 0.254 196 K C -2.545 174.098 176.600 0.072 0.000 0.939 196 K CA -1.803 54.518 56.287 0.056 0.000 0.812 196 K CB 1.776 34.303 32.500 0.044 0.000 1.301 196 K HN 0.253 nan 8.250 nan 0.000 0.433 197 P HA 0.006 nan 4.420 nan 0.000 0.268 197 P C 0.532 177.861 177.300 0.049 0.000 1.205 197 P CA 0.793 63.921 63.100 0.047 0.000 0.771 197 P CB 0.600 32.318 31.700 0.031 0.000 0.858 198 G N 1.452 110.279 108.800 0.045 0.000 2.217 198 G HA2 -0.261 3.886 3.960 0.312 0.000 0.246 198 G HA3 -0.261 3.886 3.960 0.312 0.000 0.246 198 G C 0.188 175.132 174.900 0.073 0.000 0.990 198 G CA -0.320 44.806 45.100 0.044 0.000 0.627 198 G HN 0.451 nan 8.290 nan 0.000 0.522 199 M N 2.252 121.919 119.600 0.112 0.000 2.217 199 M HA 0.451 5.118 4.480 0.312 0.000 0.354 199 M C 0.658 177.066 176.300 0.180 0.000 1.225 199 M CA 0.837 56.247 55.300 0.183 0.000 1.137 199 M CB 0.947 33.706 32.600 0.264 0.000 1.576 199 M HN 0.393 nan 8.290 nan 0.000 0.461 200 T N 1.462 116.131 114.554 0.191 0.000 2.812 200 T HA 0.790 5.327 4.350 0.312 0.000 0.282 200 T C -0.777 174.048 174.700 0.208 0.000 0.990 200 T CA -0.761 61.392 62.100 0.088 0.000 0.960 200 T CB 0.772 69.686 68.868 0.077 0.000 0.948 200 T HN 0.588 nan 8.240 nan 0.000 0.438 201 F N -0.910 119.049 119.950 0.015 0.000 2.779 201 F HA 0.843 5.545 4.527 0.292 0.000 0.316 201 F C -0.496 175.265 175.800 -0.066 0.000 1.164 201 F CA -1.204 56.777 58.000 -0.032 0.000 0.924 201 F CB 0.947 39.934 39.000 -0.021 0.000 1.348 201 F HN 0.696 nan 8.300 nan 0.000 0.467 202 T N -0.510 114.095 114.554 0.084 0.000 2.940 202 T HA 0.831 5.368 4.350 0.312 0.000 0.288 202 T C -0.868 173.975 174.700 0.238 0.000 1.033 202 T CA -0.679 61.424 62.100 0.005 0.000 1.033 202 T CB 1.785 70.516 68.868 -0.228 0.000 1.079 202 T HN 0.727 nan 8.240 nan 0.000 0.496 203 I N 1.844 122.557 120.570 0.238 0.000 2.478 203 I HA 0.379 4.736 4.170 0.312 0.000 0.287 203 I C -0.422 175.863 176.117 0.281 0.000 1.042 203 I CA -0.704 60.819 61.300 0.372 0.000 1.067 203 I CB 1.971 40.166 38.000 0.325 0.000 1.233 203 I HN 0.958 nan 8.210 nan 0.000 0.431 204 E N 6.427 126.818 120.200 0.318 0.000 3.711 204 E HA 0.257 4.794 4.350 0.312 0.000 0.267 204 E C -2.906 173.444 176.600 -0.417 0.000 1.198 204 E CA -1.564 54.849 56.400 0.022 0.000 1.150 204 E CB 0.785 30.579 29.700 0.157 0.000 1.297 204 E HN 0.204 nan 8.360 nan 0.000 0.399 205 P HA -0.031 nan 4.420 nan 0.000 0.265 205 P C -0.367 176.804 177.300 -0.216 0.000 1.193 205 P CA 0.261 62.924 63.100 -0.728 0.000 0.765 205 P CB 0.793 32.309 31.700 -0.307 0.000 0.823 206 M N 3.068 122.615 119.600 -0.088 0.000 2.101 206 M HA 0.307 4.974 4.480 0.312 0.000 0.340 206 M C -0.565 175.743 176.300 0.013 0.000 1.057 206 M CA -0.773 54.517 55.300 -0.016 0.000 0.984 206 M CB 1.738 34.355 32.600 0.028 0.000 1.560 206 M HN 0.057 nan 8.290 nan 0.000 0.435 207 V N 3.926 123.834 119.914 -0.010 0.000 2.448 207 V HA 0.446 4.753 4.120 0.312 0.000 0.295 207 V C -0.391 175.651 176.094 -0.088 0.000 1.025 207 V CA -0.991 61.303 62.300 -0.010 0.000 0.859 207 V CB 1.831 33.660 31.823 0.011 0.000 0.988 207 V HN 0.736 nan 8.190 nan 0.000 0.431 208 N N 2.627 121.290 118.700 -0.061 0.000 2.443 208 N HA 0.533 5.460 4.740 0.312 0.000 0.295 208 N C 0.867 176.281 175.510 -0.160 0.000 1.076 208 N CA -0.129 52.862 53.050 -0.098 0.000 0.919 208 N CB 2.075 40.545 38.487 -0.029 0.000 1.176 208 N HN 0.715 nan 8.380 nan 0.000 0.487 209 A N 1.421 124.087 122.820 -0.257 0.000 1.969 209 A HA 0.123 4.630 4.320 0.312 0.000 0.218 209 A C 1.276 178.909 177.584 0.082 0.000 1.169 209 A CA 1.632 53.512 52.037 -0.261 0.000 0.635 209 A CB -0.564 18.299 19.000 -0.229 0.000 0.810 209 A HN 0.639 nan 8.150 nan 0.000 0.445 210 G N -0.579 108.237 108.800 0.027 0.000 3.227 210 G HA2 0.418 4.565 3.960 0.312 0.000 0.171 210 G HA3 0.418 4.565 3.960 0.312 0.000 0.171 210 G C -0.121 174.809 174.900 0.050 0.000 1.463 210 G CA -0.609 44.522 45.100 0.051 0.000 1.016 210 G HN 0.343 nan 8.290 nan 0.000 0.594 211 K N 0.452 120.869 120.400 0.028 0.000 2.168 211 K HA 0.156 4.663 4.320 0.312 0.000 0.258 211 K C 1.494 178.102 176.600 0.012 0.000 1.010 211 K CA -0.111 56.188 56.287 0.020 0.000 0.929 211 K CB 1.430 33.936 32.500 0.010 0.000 0.998 211 K HN 0.563 nan 8.250 nan 0.000 0.479 212 K N 0.471 120.874 120.400 0.005 0.000 2.211 212 K HA -0.072 4.435 4.320 0.312 0.000 0.203 212 K C -0.265 176.330 176.600 -0.009 0.000 1.050 212 K CA 0.980 57.264 56.287 -0.005 0.000 0.945 212 K CB 0.060 32.542 32.500 -0.030 0.000 0.732 212 K HN 0.359 nan 8.250 nan 0.000 0.451 213 E N 1.919 122.113 120.200 -0.011 0.000 2.452 213 E HA 0.070 4.607 4.350 0.312 0.000 0.261 213 E C 0.169 176.771 176.600 0.004 0.000 0.987 213 E CA 0.263 56.658 56.400 -0.009 0.000 0.926 213 E CB 0.446 30.140 29.700 -0.010 0.000 0.934 213 E HN 0.469 nan 8.360 nan 0.000 0.452 214 I N -1.211 119.366 120.570 0.011 0.000 3.206 214 I HA 0.711 5.068 4.170 0.312 0.000 0.313 214 I C -0.481 175.650 176.117 0.023 0.000 1.103 214 I CA -1.340 59.976 61.300 0.027 0.000 0.985 214 I CB 2.000 40.039 38.000 0.065 0.000 1.240 214 I HN 0.080 nan 8.210 nan 0.000 0.464 215 R N 1.096 121.614 120.500 0.030 0.000 2.651 215 R HA 0.517 5.044 4.340 0.312 0.000 0.278 215 R C -1.431 174.893 176.300 0.040 0.000 1.010 215 R CA -0.781 55.334 56.100 0.025 0.000 0.896 215 R CB 2.315 32.625 30.300 0.017 0.000 1.211 215 R HN 0.777 nan 8.270 nan 0.000 0.456 216 T N 3.356 117.931 114.554 0.035 0.000 2.794 216 T HA 0.392 4.929 4.350 0.312 0.000 0.280 216 T C 0.790 175.511 174.700 0.035 0.000 0.987 216 T CA -0.684 61.444 62.100 0.048 0.000 0.993 216 T CB 0.907 69.797 68.868 0.036 0.000 0.939 216 T HN 0.162 nan 8.240 nan 0.000 0.449 217 M N 2.179 121.811 119.600 0.053 0.000 2.113 217 M HA 0.227 4.894 4.480 0.312 0.000 0.288 217 M C 1.280 177.600 176.300 0.033 0.000 1.225 217 M CA 0.136 55.464 55.300 0.046 0.000 1.148 217 M CB -0.189 32.450 32.600 0.065 0.000 1.388 217 M HN 0.514 nan 8.290 nan 0.000 0.469 218 K N 0.731 121.147 120.400 0.028 0.000 2.546 218 K HA -0.047 4.460 4.320 0.312 0.000 0.198 218 K C 0.188 176.804 176.600 0.026 0.000 1.028 218 K CA 0.221 56.517 56.287 0.015 0.000 1.150 218 K CB -0.208 32.298 32.500 0.011 0.000 0.876 218 K HN 0.509 nan 8.250 nan 0.000 0.508 219 D N -0.870 119.565 120.400 0.058 0.000 2.340 219 D HA 0.044 4.871 4.640 0.312 0.000 0.217 219 D C 1.099 177.453 176.300 0.090 0.000 1.081 219 D CA 0.183 54.243 54.000 0.100 0.000 0.842 219 D CB 0.162 41.051 40.800 0.147 0.000 0.934 219 D HN 0.126 nan 8.370 nan 0.000 0.511 220 G N -0.412 108.376 108.800 -0.020 0.000 2.175 220 G HA2 -0.334 3.813 3.960 0.312 0.000 0.265 220 G HA3 -0.334 3.813 3.960 0.312 0.000 0.265 220 G C 0.455 175.109 174.900 -0.410 0.000 0.979 220 G CA 0.731 45.700 45.100 -0.218 0.000 0.663 220 G HN 0.457 nan 8.290 nan 0.000 0.533 221 W N -0.978 120.383 121.300 0.101 0.000 4.545 221 W HA 0.282 5.120 4.660 0.297 0.000 0.198 221 W C 1.171 177.803 176.519 0.188 0.000 1.012 221 W CA 0.441 57.889 57.345 0.171 0.000 1.903 221 W CB -0.033 29.533 29.460 0.177 0.000 0.746 221 W HN 0.127 nan 8.180 nan 0.000 0.948 222 T N 3.144 117.928 114.554 0.383 0.000 2.831 222 T HA 0.235 4.772 4.350 0.312 0.000 0.291 222 T C -0.077 174.717 174.700 0.156 0.000 0.981 222 T CA 0.339 62.585 62.100 0.242 0.000 1.174 222 T CB 0.464 69.431 68.868 0.165 0.000 0.929 222 T HN -0.320 nan 8.240 nan 0.000 0.532 223 V N 5.351 125.329 119.914 0.107 0.000 2.435 223 V HA 0.471 4.778 4.120 0.312 0.000 0.290 223 V C 0.239 176.347 176.094 0.024 0.000 1.030 223 V CA -0.708 61.624 62.300 0.052 0.000 0.881 223 V CB 1.580 33.395 31.823 -0.013 0.000 0.983 223 V HN 0.751 nan 8.190 nan 0.000 0.445 224 K N 1.569 121.986 120.400 0.028 0.000 2.395 224 K HA 0.588 5.095 4.320 0.312 0.000 0.247 224 K C -0.214 176.394 176.600 0.013 0.000 0.973 224 K CA -0.786 55.510 56.287 0.015 0.000 0.828 224 K CB 2.211 34.722 32.500 0.019 0.000 1.272 224 K HN 0.790 nan 8.250 nan 0.000 0.439 225 T N -1.108 113.447 114.554 0.002 0.000 2.916 225 T HA 0.046 4.583 4.350 0.312 0.000 0.303 225 T C 1.092 175.795 174.700 0.005 0.000 1.025 225 T CA -0.310 61.791 62.100 0.002 0.000 1.142 225 T CB 1.123 69.986 68.868 -0.009 0.000 0.947 225 T HN 0.676 nan 8.240 nan 0.000 0.544 226 K N 1.440 121.843 120.400 0.006 0.000 2.103 226 K HA -0.182 4.325 4.320 0.312 0.000 0.207 226 K C 1.334 177.937 176.600 0.004 0.000 1.048 226 K CA 1.924 58.214 56.287 0.005 0.000 0.930 226 K CB -0.204 32.297 32.500 0.002 0.000 0.716 226 K HN 0.861 nan 8.250 nan 0.000 0.444 227 D N -0.398 120.004 120.400 0.003 0.000 2.328 227 D HA -0.044 4.783 4.640 0.312 0.000 0.221 227 D C -0.151 176.150 176.300 0.002 0.000 1.072 227 D CA -0.040 53.962 54.000 0.003 0.000 0.850 227 D CB 0.190 40.993 40.800 0.005 0.000 0.922 227 D HN 0.045 nan 8.370 nan 0.000 0.516 228 R N -0.168 120.332 120.500 0.000 0.000 3.758 228 R HA -0.150 4.377 4.340 0.312 0.000 0.299 228 R C -0.076 176.220 176.300 -0.007 0.000 1.182 228 R CA 0.947 57.046 56.100 -0.002 0.000 0.809 228 R CB -3.235 27.065 30.300 0.001 0.000 1.249 228 R HN 0.593 nan 8.270 nan 0.000 0.497 229 S N -0.625 115.068 115.700 -0.011 0.000 2.632 229 S HA 0.564 5.221 4.470 0.312 0.000 0.267 229 S C 1.022 175.598 174.600 -0.041 0.000 1.276 229 S CA -1.016 57.171 58.200 -0.020 0.000 0.998 229 S CB 1.640 64.830 63.200 -0.016 0.000 0.953 229 S HN 0.263 nan 8.310 nan 0.000 0.547 230 L N 1.684 122.870 121.223 -0.061 0.000 2.467 230 L HA 0.376 4.903 4.340 0.312 0.000 0.270 230 L C 0.684 177.484 176.870 -0.116 0.000 1.205 230 L CA -0.079 54.712 54.840 -0.083 0.000 0.828 230 L CB 0.920 42.921 42.059 -0.097 0.000 1.101 230 L HN 0.815 nan 8.230 nan 0.000 0.479 231 S N 1.124 116.763 115.700 -0.103 0.000 2.547 231 S HA 0.834 5.491 4.470 0.312 0.000 0.281 231 S C -0.970 173.566 174.600 -0.105 0.000 1.118 231 S CA -0.394 57.741 58.200 -0.108 0.000 0.947 231 S CB 1.686 64.844 63.200 -0.071 0.000 1.053 231 S HN 0.730 nan 8.310 nan 0.000 0.482 232 A N 3.026 125.779 122.820 -0.111 0.000 2.469 232 A HA 0.896 5.403 4.320 0.312 0.000 0.299 232 A C -0.969 176.573 177.584 -0.071 0.000 1.098 232 A CA -0.641 51.339 52.037 -0.095 0.000 0.737 232 A CB 1.936 20.894 19.000 -0.070 0.000 1.312 232 A HN 0.797 nan 8.150 nan 0.000 0.414 233 Q N 0.125 119.857 119.800 -0.114 0.000 2.391 233 Q HA 0.625 5.152 4.340 0.312 0.000 0.279 233 Q C -2.410 173.471 176.000 -0.199 0.000 1.028 233 Q CA -0.444 55.307 55.803 -0.087 0.000 0.836 233 Q CB 1.930 30.613 28.738 -0.092 0.000 1.414 233 Q HN 0.728 nan 8.270 nan 0.000 0.397 234 Y N 0.543 120.771 120.300 -0.121 0.000 2.492 234 Y HA 0.478 5.213 4.550 0.309 0.000 0.346 234 Y C -0.764 175.055 175.900 -0.135 0.000 0.997 234 Y CA -0.601 57.405 58.100 -0.158 0.000 1.025 234 Y CB 2.527 40.867 38.460 -0.199 0.000 1.263 234 Y HN 0.670 nan 8.280 nan 0.000 0.454 235 E N 2.003 122.189 120.200 -0.023 0.000 2.331 235 E HA 0.450 4.987 4.350 0.312 0.000 0.275 235 E C -1.960 174.581 176.600 -0.099 0.000 0.895 235 E CA -0.691 55.706 56.400 -0.005 0.000 0.753 235 E CB 1.506 31.235 29.700 0.049 0.000 1.216 235 E HN 0.676 nan 8.360 nan 0.000 0.434 236 H N 1.073 120.199 119.070 0.093 0.000 2.851 236 H HA 0.377 5.118 4.556 0.308 0.000 0.372 236 H C -1.057 174.273 175.328 0.004 0.000 1.158 236 H CA -0.493 55.589 56.048 0.057 0.000 1.159 236 H CB 2.365 32.163 29.762 0.061 0.000 1.757 236 H HN 0.417 nan 8.280 nan 0.000 0.546 237 T N 4.125 118.762 114.554 0.140 0.000 2.795 237 T HA 0.557 5.094 4.350 0.312 0.000 0.282 237 T C 0.611 175.261 174.700 -0.084 0.000 0.980 237 T CA -0.589 61.515 62.100 0.007 0.000 1.012 237 T CB 0.314 69.204 68.868 0.037 0.000 0.936 237 T HN 0.478 nan 8.240 nan 0.000 0.457 238 I N -0.028 120.404 120.570 -0.229 0.000 3.042 238 I HA 0.908 5.265 4.170 0.312 0.000 0.310 238 I C -1.206 174.726 176.117 -0.309 0.000 1.117 238 I CA -1.351 59.777 61.300 -0.286 0.000 1.003 238 I CB 2.163 39.939 38.000 -0.372 0.000 1.228 238 I HN 0.380 nan 8.210 nan 0.000 0.443 239 V N 4.146 123.930 119.914 -0.215 0.000 2.540 239 V HA 0.504 4.811 4.120 0.312 0.000 0.302 239 V C -0.427 175.600 176.094 -0.112 0.000 1.035 239 V CA -0.535 61.682 62.300 -0.138 0.000 0.873 239 V CB 1.997 33.773 31.823 -0.079 0.000 0.992 239 V HN 0.615 nan 8.190 nan 0.000 0.428 240 V N 6.833 126.720 119.914 -0.046 0.000 2.508 240 V HA 0.383 4.690 4.120 0.312 0.000 0.281 240 V C 0.888 176.990 176.094 0.014 0.000 1.041 240 V CA 0.490 62.800 62.300 0.016 0.000 1.016 240 V CB 1.095 32.987 31.823 0.115 0.000 0.984 240 V HN 1.089 nan 8.190 nan 0.000 0.478 241 T N 0.351 114.911 114.554 0.010 0.000 2.893 241 T HA 0.296 4.833 4.350 0.312 0.000 0.279 241 T C 0.754 175.468 174.700 0.022 0.000 0.991 241 T CA -0.671 61.432 62.100 0.006 0.000 0.950 241 T CB 1.154 70.015 68.868 -0.011 0.000 1.223 241 T HN 0.512 nan 8.240 nan 0.000 0.585 242 D N 1.142 121.551 120.400 0.016 0.000 2.178 242 D HA -0.093 4.734 4.640 0.312 0.000 0.201 242 D C 1.256 177.576 176.300 0.033 0.000 0.980 242 D CA 1.244 55.256 54.000 0.021 0.000 0.842 242 D CB -0.092 40.715 40.800 0.012 0.000 0.948 242 D HN 0.759 nan 8.370 nan 0.000 0.472 243 N N -0.680 118.043 118.700 0.039 0.000 2.299 243 N HA 0.199 5.126 4.740 0.312 0.000 0.246 243 N C 0.725 176.318 175.510 0.138 0.000 1.254 243 N CA 0.142 53.234 53.050 0.071 0.000 0.879 243 N CB 1.384 39.900 38.487 0.048 0.000 1.214 243 N HN 0.167 nan 8.380 nan 0.000 0.510 244 G N 0.073 108.947 108.800 0.124 0.000 2.458 244 G HA2 0.242 4.389 3.960 0.312 0.000 0.066 244 G HA3 0.242 4.389 3.960 0.312 0.000 0.066 244 G C -1.513 173.430 174.900 0.072 0.000 0.986 244 G CA 0.000 45.211 45.100 0.185 0.000 1.131 244 G HN 0.876 nan 8.290 nan 0.000 0.453 245 C N -1.113 118.192 119.300 0.008 0.000 3.321 245 C HA 0.875 5.522 4.460 0.312 0.000 0.329 245 C C -1.114 173.825 174.990 -0.085 0.000 1.394 245 C CA -0.526 58.466 59.018 -0.044 0.000 1.291 245 C CB 1.293 28.996 27.740 -0.061 0.000 1.606 245 C HN 1.124 nan 8.230 nan 0.000 0.463 246 E N 0.815 120.951 120.200 -0.107 0.000 2.224 246 E HA 0.615 5.152 4.350 0.312 0.000 0.265 246 E C -1.161 175.350 176.600 -0.149 0.000 0.878 246 E CA -0.600 55.729 56.400 -0.118 0.000 0.759 246 E CB 1.325 30.967 29.700 -0.096 0.000 1.164 246 E HN 0.688 nan 8.360 nan 0.000 0.414 247 I N 6.570 127.033 120.570 -0.178 0.000 2.363 247 I HA 0.033 4.389 4.170 0.312 0.000 0.292 247 I C 1.134 177.145 176.117 -0.178 0.000 1.075 247 I CA -0.015 61.145 61.300 -0.233 0.000 1.333 247 I CB 0.665 38.444 38.000 -0.368 0.000 1.415 247 I HN 0.639 nan 8.210 nan 0.000 0.502 248 L N 4.660 125.807 121.223 -0.126 0.000 2.418 248 L HA -0.025 4.501 4.340 0.312 0.000 0.218 248 L C 1.631 178.485 176.870 -0.027 0.000 1.125 248 L CA 0.735 55.533 54.840 -0.069 0.000 0.835 248 L CB -0.481 41.550 42.059 -0.047 0.000 0.953 248 L HN 0.728 nan 8.230 nan 0.000 0.454 249 T N -2.656 111.896 114.554 -0.004 0.000 3.269 249 T HA 0.286 4.823 4.350 0.312 0.000 0.269 249 T C 0.047 174.828 174.700 0.135 0.000 0.993 249 T CA -0.393 61.775 62.100 0.114 0.000 0.909 249 T CB -0.141 68.877 68.868 0.251 0.000 1.115 249 T HN -0.073 nan 8.240 nan 0.000 0.543 250 L N 2.377 123.568 121.223 -0.054 0.000 2.461 250 L HA 0.414 4.941 4.340 0.312 0.000 0.272 250 L C 0.306 177.223 176.870 0.078 0.000 1.197 250 L CA 0.291 55.101 54.840 -0.049 0.000 0.836 250 L CB 0.420 42.398 42.059 -0.134 0.000 1.105 250 L HN 0.270 nan 8.230 nan 0.000 0.477 251 R N 2.524 123.101 120.500 0.128 0.000 2.873 251 R HA 0.312 4.839 4.340 0.312 0.000 0.264 251 R C 0.562 176.902 176.300 0.068 0.000 1.026 251 R CA -1.062 55.100 56.100 0.103 0.000 1.002 251 R CB 1.019 31.392 30.300 0.122 0.000 1.174 251 R HN 0.420 nan 8.270 nan 0.000 0.488 252 K N 1.550 121.982 120.400 0.054 0.000 2.152 252 K HA -0.152 4.355 4.320 0.312 0.000 0.206 252 K C 0.916 177.541 176.600 0.043 0.000 1.048 252 K CA 1.872 58.182 56.287 0.038 0.000 0.933 252 K CB -0.061 32.460 32.500 0.035 0.000 0.721 252 K HN 0.708 nan 8.250 nan 0.000 0.447 253 D N -0.481 119.953 120.400 0.057 0.000 2.349 253 D HA -0.078 4.749 4.640 0.312 0.000 0.215 253 D C -0.124 176.228 176.300 0.087 0.000 1.016 253 D CA -0.077 53.958 54.000 0.058 0.000 0.870 253 D CB -0.136 40.691 40.800 0.045 0.000 0.917 253 D HN -0.018 nan 8.370 nan 0.000 0.524 254 D N 1.464 121.934 120.400 0.116 0.000 2.443 254 D HA 0.004 4.831 4.640 0.312 0.000 0.239 254 D C 0.734 177.099 176.300 0.110 0.000 1.136 254 D CA 0.739 54.850 54.000 0.185 0.000 0.879 254 D CB 1.361 42.268 40.800 0.177 0.000 1.195 254 D HN 0.179 nan 8.370 nan 0.000 0.443 255 T N 0.077 114.735 114.554 0.173 0.000 3.275 255 T HA 0.455 4.992 4.350 0.312 0.000 0.265 255 T C 0.404 175.024 174.700 -0.134 0.000 0.978 255 T CA -0.541 61.600 62.100 0.069 0.000 0.923 255 T CB -0.245 68.711 68.868 0.147 0.000 1.126 255 T HN 0.318 nan 8.240 nan 0.000 0.538 256 I N 0.839 121.214 120.570 -0.327 0.000 2.722 256 I HA 0.537 4.894 4.170 0.312 0.000 0.295 256 I C -2.880 173.057 176.117 -0.301 0.000 1.161 256 I CA -2.887 58.116 61.300 -0.495 0.000 1.032 256 I CB 2.712 40.070 38.000 -1.069 0.000 1.244 256 I HN -0.023 nan 8.210 nan 0.000 0.421 257 P HA 0.278 nan 4.420 nan 0.000 0.274 257 P C -0.075 177.110 177.300 -0.193 0.000 1.237 257 P CA -0.242 62.752 63.100 -0.177 0.000 0.793 257 P CB 1.064 32.674 31.700 -0.151 0.000 0.977 258 A N 1.940 124.667 122.820 -0.155 0.000 1.898 258 A HA -0.047 4.460 4.320 0.312 0.000 0.216 258 A C 0.807 178.301 177.584 -0.150 0.000 1.181 258 A CA 1.430 53.372 52.037 -0.157 0.000 0.620 258 A CB -0.904 18.026 19.000 -0.117 0.000 0.819 258 A HN 0.499 nan 8.150 nan 0.000 0.442 259 I N 0.397 120.889 120.570 -0.130 0.000 2.312 259 I HA 0.322 4.679 4.170 0.312 0.000 0.290 259 I C -0.606 175.424 176.117 -0.145 0.000 1.008 259 I CA -0.112 61.115 61.300 -0.122 0.000 1.226 259 I CB 1.357 39.298 38.000 -0.098 0.000 1.371 259 I HN 0.131 nan 8.210 nan 0.000 0.468 260 I N 5.545 126.021 120.570 -0.158 0.000 2.328 260 I HA 0.357 4.714 4.170 0.312 0.000 0.287 260 I C -0.090 175.867 176.117 -0.266 0.000 1.012 260 I CA -0.110 61.059 61.300 -0.218 0.000 1.195 260 I CB 0.838 38.725 38.000 -0.189 0.000 1.350 260 I HN 0.483 nan 8.210 nan 0.000 0.464 261 S N 5.180 120.687 115.700 -0.321 0.000 2.537 261 S HA 0.592 5.249 4.470 0.312 0.000 0.301 261 S C -0.581 173.755 174.600 -0.440 0.000 1.092 261 S CA -0.689 57.347 58.200 -0.273 0.000 1.048 261 S CB 1.350 64.464 63.200 -0.144 0.000 1.053 261 S HN 0.464 nan 8.310 nan 0.000 0.501 262 H N 1.309 120.364 119.070 -0.024 0.000 2.855 262 H HA 0.707 5.449 4.556 0.310 0.000 0.363 262 H C -0.956 174.363 175.328 -0.015 0.000 1.185 262 H CA -0.593 55.444 56.048 -0.019 0.000 1.174 262 H CB 2.061 31.815 29.762 -0.014 0.000 1.857 262 H HN 0.884 nan 8.280 nan 0.000 0.565 263 D N 0.000 120.480 120.400 0.134 0.000 6.856 263 D HA 0.000 4.827 4.640 0.312 0.000 0.175 263 D CA 0.000 54.039 54.000 0.064 0.000 0.868 263 D CB 0.000 40.820 40.800 0.033 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683