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 2gg2_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 0.000 177.599 177.584 0.026 0.000 1.274 2 A CA 0.000 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 I N 2.009 122.594 120.570 0.025 0.000 2.618 3 I HA 0.136 4.473 4.170 0.280 0.000 0.284 3 I C 1.399 177.547 176.117 0.051 0.000 1.146 3 I CA 0.259 61.582 61.300 0.038 0.000 1.425 3 I CB 1.424 39.443 38.000 0.031 0.000 1.383 3 I HN 0.740 nan 8.210 nan 0.000 0.562 4 S N 7.404 123.144 115.700 0.066 0.000 2.546 4 S HA 0.160 4.798 4.470 0.280 0.000 0.290 4 S C -0.224 174.425 174.600 0.083 0.000 1.290 4 S CA -0.503 57.743 58.200 0.077 0.000 1.069 4 S CB 0.041 63.297 63.200 0.094 0.000 0.846 4 S HN 0.340 nan 8.310 nan 0.000 0.495 5 I N 4.542 125.155 120.570 0.072 0.000 2.330 5 I HA 0.360 4.697 4.170 0.280 0.000 0.289 5 I C 0.146 176.303 176.117 0.067 0.000 1.001 5 I CA -0.805 60.534 61.300 0.065 0.000 1.193 5 I CB 1.108 39.137 38.000 0.049 0.000 1.345 5 I HN 0.594 nan 8.210 nan 0.000 0.461 6 K N 3.994 124.433 120.400 0.066 0.000 2.270 6 K HA 0.252 4.739 4.320 0.280 0.000 0.276 6 K C 0.655 177.267 176.600 0.019 0.000 1.023 6 K CA -0.163 56.157 56.287 0.055 0.000 0.955 6 K CB 0.556 33.078 32.500 0.036 0.000 0.975 6 K HN 0.746 nan 8.250 nan 0.000 0.471 7 T N 0.239 114.801 114.554 0.013 0.000 2.813 7 T HA 0.153 4.671 4.350 0.280 0.000 0.297 7 T C -1.667 173.008 174.700 -0.042 0.000 1.036 7 T CA -1.508 60.588 62.100 -0.007 0.000 1.044 7 T CB 0.651 69.520 68.868 0.002 0.000 0.993 7 T HN 0.271 nan 8.240 nan 0.000 0.535 8 P HA -0.107 nan 4.420 nan 0.000 0.216 8 P C 1.283 178.534 177.300 -0.081 0.000 1.153 8 P CA 1.160 64.228 63.100 -0.053 0.000 0.858 8 P CB 0.027 31.705 31.700 -0.037 0.000 0.789 9 E N -0.675 119.480 120.200 -0.075 0.000 2.072 9 E HA -0.159 4.359 4.350 0.280 0.000 0.191 9 E C 1.774 178.259 176.600 -0.192 0.000 0.985 9 E CA 1.172 57.515 56.400 -0.095 0.000 0.801 9 E CB -1.002 28.668 29.700 -0.051 0.000 0.750 9 E HN 0.281 nan 8.360 nan 0.000 0.452 10 D N 0.179 120.442 120.400 -0.227 0.000 2.117 10 D HA -0.131 4.677 4.640 0.280 0.000 0.197 10 D C 1.998 177.979 176.300 -0.532 0.000 0.987 10 D CA 0.872 54.560 54.000 -0.520 0.000 0.829 10 D CB -0.211 40.433 40.800 -0.259 0.000 0.961 10 D HN 0.206 nan 8.370 nan 0.000 0.460 11 I N 0.694 121.104 120.570 -0.266 0.000 2.286 11 I HA -0.244 4.093 4.170 0.280 0.000 0.248 11 I C 2.376 178.378 176.117 -0.192 0.000 1.115 11 I CA 0.941 62.125 61.300 -0.194 0.000 1.392 11 I CB -0.100 37.833 38.000 -0.111 0.000 1.065 11 I HN -0.090 nan 8.210 nan 0.000 0.418 12 E N 1.663 121.756 120.200 -0.178 0.000 2.077 12 E HA -0.216 4.302 4.350 0.280 0.000 0.193 12 E C 2.024 178.526 176.600 -0.164 0.000 0.989 12 E CA 1.577 57.893 56.400 -0.139 0.000 0.800 12 E CB -0.050 29.586 29.700 -0.106 0.000 0.746 12 E HN 0.296 nan 8.360 nan 0.000 0.452 13 K N -0.467 119.773 120.400 -0.266 0.000 2.097 13 K HA -0.100 4.387 4.320 0.280 0.000 0.206 13 K C 2.058 178.540 176.600 -0.198 0.000 1.049 13 K CA 1.413 57.544 56.287 -0.260 0.000 0.933 13 K CB -0.129 32.109 32.500 -0.436 0.000 0.717 13 K HN 0.229 nan 8.250 nan 0.000 0.442 14 M N 0.532 119.973 119.600 -0.266 0.000 2.175 14 M HA -0.103 4.544 4.480 0.280 0.000 0.264 14 M C 1.932 178.198 176.300 -0.056 0.000 1.063 14 M CA 1.506 56.746 55.300 -0.099 0.000 1.119 14 M CB -0.715 31.827 32.600 -0.098 0.000 1.377 14 M HN 0.117 nan 8.290 nan 0.000 0.415 15 R N -0.457 119.995 120.500 -0.080 0.000 2.081 15 R HA -0.103 4.405 4.340 0.280 0.000 0.235 15 R C 2.265 178.545 176.300 -0.033 0.000 1.131 15 R CA 1.270 57.337 56.100 -0.055 0.000 0.960 15 R CB -0.637 29.626 30.300 -0.062 0.000 0.856 15 R HN 0.208 nan 8.270 nan 0.000 0.436 16 V N 0.990 120.882 119.914 -0.037 0.000 2.295 16 V HA -0.251 4.037 4.120 0.280 0.000 0.246 16 V C 2.451 178.545 176.094 -0.001 0.000 1.049 16 V CA 2.067 64.356 62.300 -0.017 0.000 1.024 16 V CB -0.698 31.114 31.823 -0.019 0.000 0.648 16 V HN 0.422 nan 8.190 nan 0.000 0.447 17 A N 0.299 123.124 122.820 0.009 0.000 1.930 17 A HA -0.028 4.459 4.320 0.280 0.000 0.217 17 A C 2.396 179.994 177.584 0.024 0.000 1.175 17 A CA 1.761 53.810 52.037 0.020 0.000 0.627 17 A CB -1.130 17.901 19.000 0.052 0.000 0.815 17 A HN 0.528 nan 8.150 nan 0.000 0.443 18 G N -0.476 108.339 108.800 0.025 0.000 2.418 18 G HA2 -0.246 3.881 3.960 0.280 0.000 0.217 18 G HA3 -0.246 3.881 3.960 0.280 0.000 0.217 18 G C 1.723 176.646 174.900 0.038 0.000 1.158 18 G CA 1.016 46.136 45.100 0.033 0.000 0.771 18 G HN 0.570 nan 8.290 nan 0.000 0.545 19 R N -0.006 120.508 120.500 0.024 0.000 2.073 19 R HA 0.032 4.539 4.340 0.280 0.000 0.234 19 R C 2.541 178.872 176.300 0.051 0.000 1.134 19 R CA 1.124 57.243 56.100 0.032 0.000 0.952 19 R CB -0.390 29.921 30.300 0.017 0.000 0.850 19 R HN 0.385 nan 8.270 nan 0.000 0.433 20 L N 0.287 121.534 121.223 0.040 0.000 2.012 20 L HA -0.179 4.329 4.340 0.280 0.000 0.210 20 L C 2.767 179.682 176.870 0.075 0.000 1.073 20 L CA 1.470 56.340 54.840 0.050 0.000 0.748 20 L CB -0.659 41.407 42.059 0.012 0.000 0.891 20 L HN 0.363 nan 8.230 nan 0.000 0.431 21 A N -0.014 122.841 122.820 0.058 0.000 1.902 21 A HA -0.184 4.304 4.320 0.280 0.000 0.217 21 A C 2.536 180.176 177.584 0.092 0.000 1.181 21 A CA 1.795 53.872 52.037 0.066 0.000 0.623 21 A CB -0.735 18.296 19.000 0.051 0.000 0.818 21 A HN 0.418 nan 8.150 nan 0.000 0.443 22 A N -0.233 122.645 122.820 0.097 0.000 1.902 22 A HA -0.190 4.297 4.320 0.280 0.000 0.217 22 A C 1.903 179.552 177.584 0.110 0.000 1.181 22 A CA 1.695 53.798 52.037 0.110 0.000 0.623 22 A CB -0.540 18.524 19.000 0.107 0.000 0.818 22 A HN 0.647 nan 8.150 nan 0.000 0.443 23 E N -0.377 119.894 120.200 0.118 0.000 2.204 23 E HA -0.087 4.431 4.350 0.280 0.000 0.194 23 E C 1.908 178.595 176.600 0.144 0.000 0.989 23 E CA 0.975 57.459 56.400 0.140 0.000 0.824 23 E CB -0.207 29.600 29.700 0.178 0.000 0.756 23 E HN 0.435 nan 8.360 nan 0.000 0.477 24 V N 1.457 121.472 119.914 0.168 0.000 2.295 24 V HA -0.270 4.017 4.120 0.280 0.000 0.246 24 V C 2.274 178.403 176.094 0.058 0.000 1.049 24 V CA 1.502 63.871 62.300 0.115 0.000 1.024 24 V CB -0.435 31.472 31.823 0.140 0.000 0.648 24 V HN 0.293 nan 8.190 nan 0.000 0.447 25 L N -0.393 120.898 121.223 0.114 0.000 2.083 25 L HA -0.175 4.333 4.340 0.280 0.000 0.209 25 L C 2.613 179.595 176.870 0.187 0.000 1.083 25 L CA 1.599 56.552 54.840 0.187 0.000 0.752 25 L CB -0.631 41.533 42.059 0.174 0.000 0.899 25 L HN 0.409 nan 8.230 nan 0.000 0.433 26 E N -0.355 119.912 120.200 0.112 0.000 2.106 26 E HA -0.243 4.275 4.350 0.280 0.000 0.192 26 E C 2.204 178.829 176.600 0.042 0.000 0.984 26 E CA 1.045 57.498 56.400 0.088 0.000 0.806 26 E CB -0.129 29.611 29.700 0.067 0.000 0.750 26 E HN 0.379 nan 8.360 nan 0.000 0.458 27 M N 0.960 120.534 119.600 -0.044 0.000 2.132 27 M HA -0.120 4.528 4.480 0.280 0.000 0.263 27 M C 2.143 178.438 176.300 -0.008 0.000 1.065 27 M CA 1.264 56.472 55.300 -0.154 0.000 1.122 27 M CB -0.212 32.031 32.600 -0.595 0.000 1.365 27 M HN 0.116 nan 8.290 nan 0.000 0.411 28 I N 1.072 121.647 120.570 0.008 0.000 2.761 28 I HA -0.139 4.199 4.170 0.280 0.000 0.261 28 I C 2.251 178.409 176.117 0.068 0.000 1.198 28 I CA 0.931 62.266 61.300 0.057 0.000 1.482 28 I CB -0.597 37.359 38.000 -0.073 0.000 1.100 28 I HN 0.335 nan 8.210 nan 0.000 0.445 29 E N 1.779 122.027 120.200 0.080 0.000 2.065 29 E HA -0.212 4.306 4.350 0.280 0.000 0.201 29 E C -0.661 175.930 176.600 -0.015 0.000 1.016 29 E CA 2.153 58.612 56.400 0.099 0.000 0.818 29 E CB -1.393 28.458 29.700 0.252 0.000 0.749 29 E HN 0.338 nan 8.360 nan 0.000 0.453 30 P HA -0.125 nan 4.420 nan 0.000 0.228 30 P C 0.712 177.815 177.300 -0.329 0.000 1.151 30 P CA 1.110 64.069 63.100 -0.235 0.000 0.770 30 P CB -0.420 31.066 31.700 -0.356 0.000 0.786 31 Y N -0.920 119.317 120.300 -0.106 0.000 2.500 31 Y HA 0.072 4.789 4.550 0.280 0.000 0.270 31 Y C 1.356 177.170 175.900 -0.144 0.000 1.134 31 Y CA -0.047 57.984 58.100 -0.114 0.000 1.293 31 Y CB -0.231 38.155 38.460 -0.123 0.000 1.063 31 Y HN -0.324 nan 8.280 nan 0.000 0.534 32 V N 3.332 123.201 119.914 -0.076 0.000 2.313 32 V HA 0.178 4.466 4.120 0.280 0.000 0.252 32 V C -0.116 175.930 176.094 -0.079 0.000 1.112 32 V CA -0.118 62.081 62.300 -0.168 0.000 0.984 32 V CB -0.531 31.017 31.823 -0.457 0.000 1.157 32 V HN 0.076 nan 8.190 nan 0.000 0.493 33 K N 4.371 124.743 120.400 -0.046 0.000 2.536 33 K HA 0.527 5.015 4.320 0.280 0.000 0.269 33 K C -3.053 173.537 176.600 -0.016 0.000 0.965 33 K CA -2.310 53.962 56.287 -0.024 0.000 0.860 33 K CB 2.059 34.544 32.500 -0.026 0.000 1.423 33 K HN 0.053 nan 8.250 nan 0.000 0.438 34 P HA 0.047 nan 4.420 nan 0.000 0.264 34 P C 0.707 178.004 177.300 -0.006 0.000 1.183 34 P CA 1.076 64.172 63.100 -0.006 0.000 0.763 34 P CB 0.325 32.024 31.700 -0.002 0.000 0.807 35 G N 1.266 110.062 108.800 -0.006 0.000 2.258 35 G HA2 -0.234 3.893 3.960 0.280 0.000 0.233 35 G HA3 -0.234 3.893 3.960 0.280 0.000 0.233 35 G C 0.191 175.088 174.900 -0.005 0.000 1.006 35 G CA -0.026 45.072 45.100 -0.005 0.000 0.620 35 G HN 0.672 nan 8.290 nan 0.000 0.511 36 V N 2.500 122.410 119.914 -0.007 0.000 2.811 36 V HA 0.587 4.875 4.120 0.280 0.000 0.302 36 V C 1.139 177.223 176.094 -0.018 0.000 1.063 36 V CA 0.674 62.969 62.300 -0.008 0.000 1.088 36 V CB 1.511 33.332 31.823 -0.005 0.000 0.982 36 V HN 1.340 nan 8.190 nan 0.000 0.485 37 S N 3.085 118.773 115.700 -0.020 0.000 2.610 37 S HA 0.220 4.858 4.470 0.280 0.000 0.273 37 S C 1.221 175.800 174.600 -0.035 0.000 1.274 37 S CA 0.119 58.305 58.200 -0.024 0.000 1.023 37 S CB 1.420 64.607 63.200 -0.021 0.000 0.962 37 S HN 1.084 nan 8.310 nan 0.000 0.523 38 T N -0.459 114.077 114.554 -0.031 0.000 2.915 38 T HA 0.052 4.570 4.350 0.280 0.000 0.269 38 T C 1.960 176.635 174.700 -0.040 0.000 1.071 38 T CA 1.035 63.113 62.100 -0.036 0.000 1.132 38 T CB -1.233 67.623 68.868 -0.021 0.000 0.878 38 T HN 0.833 nan 8.240 nan 0.000 0.479 39 G N 1.356 110.135 108.800 -0.036 0.000 2.418 39 G HA2 -0.228 3.900 3.960 0.280 0.000 0.217 39 G HA3 -0.228 3.900 3.960 0.280 0.000 0.217 39 G C 1.503 176.371 174.900 -0.053 0.000 1.158 39 G CA 1.057 46.132 45.100 -0.042 0.000 0.771 39 G HN 0.587 nan 8.290 nan 0.000 0.545 40 E N 0.512 120.678 120.200 -0.055 0.000 2.077 40 E HA -0.038 4.480 4.350 0.280 0.000 0.193 40 E C 2.540 179.075 176.600 -0.109 0.000 0.989 40 E CA 0.693 57.050 56.400 -0.073 0.000 0.800 40 E CB -0.458 29.207 29.700 -0.058 0.000 0.746 40 E HN 0.439 nan 8.360 nan 0.000 0.452 41 L N 0.408 121.569 121.223 -0.104 0.000 2.042 41 L HA -0.205 4.303 4.340 0.280 0.000 0.210 41 L C 2.345 179.143 176.870 -0.119 0.000 1.076 41 L CA 1.915 56.675 54.840 -0.135 0.000 0.749 41 L CB -0.593 41.394 42.059 -0.120 0.000 0.893 41 L HN 0.276 nan 8.230 nan 0.000 0.432 42 D N -0.164 120.189 120.400 -0.079 0.000 2.144 42 D HA -0.182 4.625 4.640 0.280 0.000 0.199 42 D C 2.328 178.590 176.300 -0.063 0.000 0.984 42 D CA 1.117 55.084 54.000 -0.055 0.000 0.834 42 D CB 0.144 40.923 40.800 -0.035 0.000 0.955 42 D HN 0.103 nan 8.370 nan 0.000 0.465 43 R N -0.194 120.260 120.500 -0.076 0.000 2.081 43 R HA -0.049 4.459 4.340 0.280 0.000 0.235 43 R C 2.503 178.745 176.300 -0.096 0.000 1.131 43 R CA 1.184 57.239 56.100 -0.075 0.000 0.960 43 R CB -0.322 29.935 30.300 -0.072 0.000 0.856 43 R HN 0.354 nan 8.270 nan 0.000 0.436 44 I N 0.081 120.557 120.570 -0.157 0.000 2.179 44 I HA -0.358 3.980 4.170 0.280 0.000 0.242 44 I C 2.440 178.478 176.117 -0.132 0.000 1.088 44 I CA 1.080 62.243 61.300 -0.227 0.000 1.357 44 I CB -0.344 37.371 38.000 -0.475 0.000 1.051 44 I HN 0.255 nan 8.210 nan 0.000 0.409 45 C N 0.219 119.457 119.300 -0.103 0.000 2.432 45 C HA -0.172 4.455 4.460 0.280 0.000 0.277 45 C C 2.728 177.734 174.990 0.027 0.000 1.249 45 C CA 1.139 60.145 59.018 -0.019 0.000 1.725 45 C CB -1.467 26.260 27.740 -0.021 0.000 2.028 45 C HN 0.568 nan 8.230 nan 0.000 0.477 46 N N 0.761 119.456 118.700 -0.009 0.000 2.120 46 N HA -0.155 4.753 4.740 0.280 0.000 0.188 46 N C 1.099 176.601 175.510 -0.013 0.000 1.024 46 N CA 1.523 54.567 53.050 -0.010 0.000 0.852 46 N CB -0.266 38.209 38.487 -0.021 0.000 1.003 46 N HN 0.455 nan 8.380 nan 0.000 0.424 47 D N -0.205 120.187 120.400 -0.014 0.000 2.149 47 D HA -0.168 4.640 4.640 0.280 0.000 0.198 47 D C 1.608 177.908 176.300 0.000 0.000 0.990 47 D CA 0.807 54.797 54.000 -0.017 0.000 0.839 47 D CB -0.486 40.302 40.800 -0.021 0.000 0.948 47 D HN 0.385 nan 8.370 nan 0.000 0.460 48 Y N 1.165 121.408 120.300 -0.096 0.000 2.163 48 Y HA -0.115 4.602 4.550 0.278 0.000 0.288 48 Y C 2.220 178.059 175.900 -0.100 0.000 1.136 48 Y CA 1.118 59.163 58.100 -0.091 0.000 1.147 48 Y CB -0.397 38.019 38.460 -0.072 0.000 0.987 48 Y HN -0.102 nan 8.280 nan 0.000 0.509 49 I N -1.175 119.366 120.570 -0.049 0.000 2.163 49 I HA -0.347 3.991 4.170 0.280 0.000 0.243 49 I C 2.184 178.188 176.117 -0.188 0.000 1.085 49 I CA 1.554 62.780 61.300 -0.124 0.000 1.347 49 I CB -0.568 37.409 38.000 -0.037 0.000 1.044 49 I HN 0.090 nan 8.210 nan 0.000 0.408 50 V N 0.772 120.599 119.914 -0.144 0.000 2.302 50 V HA -0.168 4.119 4.120 0.280 0.000 0.243 50 V C 1.947 177.895 176.094 -0.243 0.000 1.036 50 V CA 1.802 64.020 62.300 -0.137 0.000 1.020 50 V CB -0.632 31.147 31.823 -0.075 0.000 0.657 50 V HN 0.418 nan 8.190 nan 0.000 0.453 51 N N -0.451 118.095 118.700 -0.256 0.000 2.395 51 N HA -0.022 4.885 4.740 0.280 0.000 0.175 51 N C 1.718 176.910 175.510 -0.531 0.000 1.029 51 N CA 0.832 53.704 53.050 -0.297 0.000 0.897 51 N CB 0.210 38.613 38.487 -0.139 0.000 0.991 51 N HN 0.591 nan 8.380 nan 0.000 0.441 52 E N 0.393 120.265 120.200 -0.546 0.000 2.175 52 E HA 0.105 4.622 4.350 0.280 0.000 0.195 52 E C 1.361 177.588 176.600 -0.621 0.000 0.934 52 E CA 0.214 56.275 56.400 -0.565 0.000 0.870 52 E CB 0.091 29.458 29.700 -0.556 0.000 0.838 52 E HN 0.288 nan 8.360 nan 0.000 0.474 53 Q N 0.168 119.593 119.800 -0.625 0.000 2.389 53 Q HA -0.011 4.497 4.340 0.280 0.000 0.204 53 Q C -0.398 175.490 176.000 -0.187 0.000 0.944 53 Q CA 0.302 55.884 55.803 -0.369 0.000 0.908 53 Q CB 0.249 28.797 28.738 -0.317 0.000 1.002 53 Q HN 0.325 nan 8.270 nan 0.000 0.493 54 H N -1.141 117.845 119.070 -0.140 0.000 2.692 54 H HA -0.158 4.566 4.556 0.279 0.000 0.316 54 H C -0.352 174.926 175.328 -0.084 0.000 1.176 54 H CA 0.799 56.790 56.048 -0.094 0.000 1.142 54 H CB -1.660 28.057 29.762 -0.075 0.000 1.475 54 H HN 0.402 nan 8.280 nan 0.000 0.423 55 A N -0.454 122.339 122.820 -0.046 0.000 2.443 55 A HA 0.853 5.340 4.320 0.280 0.000 0.278 55 A C -0.440 177.104 177.584 -0.067 0.000 1.252 55 A CA -0.031 51.973 52.037 -0.055 0.000 0.816 55 A CB 2.670 21.625 19.000 -0.074 0.000 1.369 55 A HN 0.217 nan 8.150 nan 0.000 0.446 56 V N -0.280 119.583 119.914 -0.085 0.000 2.876 56 V HA 0.644 4.932 4.120 0.280 0.000 0.312 56 V C 0.205 176.236 176.094 -0.105 0.000 1.085 56 V CA -0.146 62.105 62.300 -0.081 0.000 0.945 56 V CB 2.099 33.879 31.823 -0.072 0.000 1.017 56 V HN 1.289 nan 8.190 nan 0.000 0.428 57 S N 4.377 120.030 115.700 -0.078 0.000 2.531 57 S HA 0.418 5.055 4.470 0.280 0.000 0.279 57 S C 1.202 175.734 174.600 -0.113 0.000 1.305 57 S CA 0.249 58.397 58.200 -0.087 0.000 1.058 57 S CB 1.271 64.450 63.200 -0.036 0.000 0.899 57 S HN 1.375 nan 8.310 nan 0.000 0.493 58 A N 4.022 126.713 122.820 -0.214 0.000 2.119 58 A HA 0.055 4.543 4.320 0.280 0.000 0.216 58 A C 2.074 179.577 177.584 -0.135 0.000 1.152 58 A CA 0.770 52.648 52.037 -0.267 0.000 0.708 58 A CB -0.854 17.781 19.000 -0.608 0.000 0.805 58 A HN 0.931 nan 8.150 nan 0.000 0.460 59 C N -1.252 118.005 119.300 -0.071 0.000 2.467 59 C HA 0.193 4.821 4.460 0.280 0.000 0.279 59 C C 1.095 176.213 174.990 0.213 0.000 1.347 59 C CA -0.415 58.649 59.018 0.077 0.000 1.748 59 C CB -1.410 26.314 27.740 -0.028 0.000 1.977 59 C HN 0.576 nan 8.230 nan 0.000 0.501 60 L N 1.770 123.079 121.223 0.144 0.000 2.500 60 L HA 0.450 4.957 4.340 0.280 0.000 0.272 60 L C 1.179 178.136 176.870 0.146 0.000 1.149 60 L CA 1.598 56.522 54.840 0.139 0.000 0.897 60 L CB -0.266 41.830 42.059 0.061 0.000 1.178 60 L HN 0.546 nan 8.230 nan 0.000 0.473 61 G N 3.285 112.181 108.800 0.160 0.000 2.199 61 G HA2 -0.362 3.766 3.960 0.280 0.000 0.254 61 G HA3 -0.362 3.766 3.960 0.280 0.000 0.254 61 G C 0.117 175.143 174.900 0.210 0.000 0.982 61 G CA 0.271 45.462 45.100 0.151 0.000 0.632 61 G HN 0.787 nan 8.290 nan 0.000 0.529 62 Y N 3.036 123.416 120.300 0.133 0.000 2.605 62 Y HA 0.379 5.087 4.550 0.262 0.000 0.336 62 Y C 1.426 177.456 175.900 0.216 0.000 1.111 62 Y CA 0.325 58.488 58.100 0.106 0.000 1.422 62 Y CB -0.270 38.283 38.460 0.154 0.000 1.193 62 Y HN 0.453 nan 8.280 nan 0.000 0.526 63 H N 3.730 122.674 119.070 -0.209 0.000 2.822 63 H HA -0.222 4.492 4.556 0.263 0.000 0.295 63 H C 1.440 176.924 175.328 0.261 0.000 1.151 63 H CA 1.232 57.240 56.048 -0.067 0.000 1.151 63 H CB -1.381 28.276 29.762 -0.175 0.000 1.343 63 H HN 1.144 nan 8.280 nan 0.000 0.382 64 G N -0.986 108.001 108.800 0.311 0.000 2.176 64 G HA2 -0.361 3.766 3.960 0.280 0.000 0.253 64 G HA3 -0.361 3.766 3.960 0.280 0.000 0.253 64 G C 0.089 175.188 174.900 0.332 0.000 0.979 64 G CA 0.214 45.511 45.100 0.328 0.000 0.641 64 G HN 0.628 nan 8.290 nan 0.000 0.530 65 Y N 2.614 122.926 120.300 0.020 0.000 2.717 65 Y HA 0.350 5.075 4.550 0.291 0.000 0.330 65 Y C -0.533 175.227 175.900 -0.233 0.000 1.217 65 Y CA -0.415 57.377 58.100 -0.513 0.000 1.506 65 Y CB 1.085 39.168 38.460 -0.629 0.000 1.268 65 Y HN 0.075 nan 8.280 nan 0.000 0.561 66 P HA 0.027 nan 4.420 nan 0.000 0.251 66 P C -0.539 176.550 177.300 -0.352 0.000 1.223 66 P CA 0.822 63.681 63.100 -0.403 0.000 0.796 66 P CB 0.660 32.163 31.700 -0.328 0.000 1.068 67 K N -1.108 118.996 120.400 -0.495 0.000 2.349 67 K HA 0.445 4.933 4.320 0.280 0.000 0.243 67 K C 0.893 177.553 176.600 0.099 0.000 1.058 67 K CA -0.703 55.480 56.287 -0.174 0.000 0.871 67 K CB 1.018 33.396 32.500 -0.204 0.000 1.337 67 K HN -0.334 nan 8.250 nan 0.000 0.469 68 S N -0.310 115.438 115.700 0.081 0.000 2.483 68 S HA 0.068 4.706 4.470 0.280 0.000 0.221 68 S C 0.694 175.342 174.600 0.081 0.000 1.030 68 S CA -0.188 58.057 58.200 0.076 0.000 0.925 68 S CB 0.313 63.525 63.200 0.021 0.000 0.795 68 S HN 0.461 nan 8.310 nan 0.000 0.511 69 V N -1.561 118.414 119.914 0.102 0.000 3.040 69 V HA 0.660 4.948 4.120 0.280 0.000 0.312 69 V C -0.800 175.368 176.094 0.124 0.000 1.115 69 V CA -1.409 60.936 62.300 0.075 0.000 0.998 69 V CB 1.126 32.974 31.823 0.041 0.000 1.042 69 V HN 0.091 nan 8.190 nan 0.000 0.433 70 C N 2.939 122.278 119.300 0.066 0.000 2.330 70 C HA 0.739 5.367 4.460 0.280 0.000 0.344 70 C C 0.098 175.134 174.990 0.076 0.000 1.273 70 C CA -0.321 58.750 59.018 0.088 0.000 1.879 70 C CB -0.454 27.303 27.740 0.029 0.000 2.376 70 C HN 0.749 nan 8.230 nan 0.000 0.534 71 I N 3.024 123.643 120.570 0.081 0.000 2.439 71 I HA 0.283 4.620 4.170 0.280 0.000 0.283 71 I C -0.284 175.860 176.117 0.045 0.000 1.023 71 I CA 0.288 61.617 61.300 0.047 0.000 1.100 71 I CB 1.336 39.349 38.000 0.022 0.000 1.238 71 I HN 0.575 nan 8.210 nan 0.000 0.445 72 S N 7.088 122.806 115.700 0.029 0.000 2.552 72 S HA 0.642 5.280 4.470 0.280 0.000 0.314 72 S C -0.371 174.232 174.600 0.004 0.000 1.099 72 S CA -0.475 57.735 58.200 0.017 0.000 1.070 72 S CB 1.460 64.656 63.200 -0.005 0.000 0.998 72 S HN 0.360 nan 8.310 nan 0.000 0.474 73 I N 3.593 124.167 120.570 0.006 0.000 2.404 73 I HA 0.380 4.717 4.170 0.280 0.000 0.293 73 I C 0.454 176.567 176.117 -0.006 0.000 0.992 73 I CA -0.512 60.789 61.300 0.001 0.000 1.149 73 I CB 1.208 39.212 38.000 0.005 0.000 1.315 73 I HN 0.597 nan 8.210 nan 0.000 0.446 74 N N 4.012 122.704 118.700 -0.014 0.000 1.424 74 N HA -0.291 4.617 4.740 0.280 0.000 0.147 74 N C 1.237 176.731 175.510 -0.026 0.000 0.709 74 N CA 1.902 54.941 53.050 -0.019 0.000 1.052 74 N CB -0.694 37.787 38.487 -0.010 0.000 1.281 74 N HN 0.821 nan 8.380 nan 0.000 0.478 75 E N 2.361 122.551 120.200 -0.017 0.000 2.478 75 E HA 0.012 4.529 4.350 0.280 0.000 0.198 75 E C 0.296 176.889 176.600 -0.013 0.000 1.046 75 E CA 0.497 56.887 56.400 -0.017 0.000 0.870 75 E CB -0.223 29.472 29.700 -0.008 0.000 0.818 75 E HN 0.372 nan 8.360 nan 0.000 0.527 76 V N 2.365 122.273 119.914 -0.009 0.000 2.521 76 V HA -0.056 4.232 4.120 0.280 0.000 0.286 76 V C 1.601 177.677 176.094 -0.032 0.000 1.034 76 V CA -0.089 62.207 62.300 -0.007 0.000 1.045 76 V CB 1.365 33.195 31.823 0.010 0.000 0.974 76 V HN 0.028 nan 8.190 nan 0.000 0.480 77 V N 4.057 123.943 119.914 -0.047 0.000 2.446 77 V HA 0.001 4.288 4.120 0.280 0.000 0.244 77 V C 0.769 176.775 176.094 -0.147 0.000 1.039 77 V CA 1.474 63.725 62.300 -0.081 0.000 1.045 77 V CB 0.297 32.083 31.823 -0.063 0.000 0.681 77 V HN 1.093 nan 8.190 nan 0.000 0.459 78 C N -2.716 116.463 119.300 -0.201 0.000 3.292 78 C HA 0.546 5.174 4.460 0.280 0.000 0.338 78 C C 0.257 175.137 174.990 -0.183 0.000 1.323 78 C CA -0.562 58.270 59.018 -0.310 0.000 1.232 78 C CB 0.648 27.953 27.740 -0.725 0.000 1.517 78 C HN 0.733 nan 8.230 nan 0.000 0.470 79 H N -0.819 118.218 119.070 -0.054 0.000 2.992 79 H HA -0.129 4.590 4.556 0.272 0.000 0.266 79 H C 0.966 176.374 175.328 0.133 0.000 1.200 79 H CA 0.550 56.607 56.048 0.016 0.000 1.135 79 H CB -1.408 28.405 29.762 0.085 0.000 1.282 79 H HN 1.304 nan 8.280 nan 0.000 0.351 80 G N 0.973 109.884 108.800 0.185 0.000 2.353 80 G HA2 0.344 4.471 3.960 0.280 0.000 0.239 80 G HA3 0.344 4.471 3.960 0.280 0.000 0.239 80 G C 0.266 175.275 174.900 0.182 0.000 1.295 80 G CA -0.215 44.979 45.100 0.157 0.000 0.884 80 G HN 0.341 nan 8.290 nan 0.000 0.537 81 I N 3.878 124.531 120.570 0.139 0.000 2.304 81 I HA 0.186 4.524 4.170 0.280 0.000 0.291 81 I C -1.926 174.200 176.117 0.014 0.000 1.018 81 I CA -1.930 59.401 61.300 0.052 0.000 1.260 81 I CB 1.781 39.761 38.000 -0.033 0.000 1.390 81 I HN 0.252 nan 8.210 nan 0.000 0.475 82 P HA -0.027 nan 4.420 nan 0.000 0.263 82 P C -0.974 176.306 177.300 -0.034 0.000 1.175 82 P CA 0.345 63.435 63.100 -0.016 0.000 0.761 82 P CB 0.408 32.094 31.700 -0.024 0.000 0.794 83 D N 1.533 121.919 120.400 -0.023 0.000 2.970 83 D HA 0.120 4.928 4.640 0.280 0.000 0.230 83 D C 0.065 176.353 176.300 -0.019 0.000 1.276 83 D CA -0.418 53.571 54.000 -0.019 0.000 0.910 83 D CB 0.829 41.625 40.800 -0.005 0.000 1.590 83 D HN 0.039 nan 8.370 nan 0.000 0.551 84 D N 2.292 122.679 120.400 -0.021 0.000 2.263 84 D HA -0.039 4.769 4.640 0.280 0.000 0.208 84 D C 1.541 177.833 176.300 -0.013 0.000 0.971 84 D CA 1.133 55.122 54.000 -0.020 0.000 0.867 84 D CB 0.161 40.950 40.800 -0.019 0.000 0.929 84 D HN 0.482 nan 8.370 nan 0.000 0.492 85 A N -0.268 122.546 122.820 -0.009 0.000 2.195 85 A HA 0.032 4.520 4.320 0.280 0.000 0.210 85 A C 1.196 178.777 177.584 -0.004 0.000 1.165 85 A CA 0.045 52.079 52.037 -0.005 0.000 0.806 85 A CB 0.058 19.057 19.000 -0.002 0.000 0.847 85 A HN -0.054 nan 8.150 nan 0.000 0.482 86 K N 1.224 121.621 120.400 -0.005 0.000 2.267 86 K HA 0.532 5.020 4.320 0.280 0.000 0.282 86 K C -1.028 175.568 176.600 -0.007 0.000 1.078 86 K CA -0.070 56.215 56.287 -0.003 0.000 0.903 86 K CB -0.096 32.404 32.500 0.001 0.000 1.111 86 K HN 0.293 nan 8.250 nan 0.000 0.475 87 L N 5.681 126.901 121.223 -0.006 0.000 2.309 87 L HA 0.440 4.947 4.340 0.280 0.000 0.282 87 L C 0.025 176.891 176.870 -0.008 0.000 1.036 87 L CA -1.148 53.688 54.840 -0.008 0.000 0.806 87 L CB 1.145 43.201 42.059 -0.005 0.000 1.220 87 L HN 0.431 nan 8.230 nan 0.000 0.429 88 L N 3.569 124.785 121.223 -0.012 0.000 2.439 88 L HA 0.329 4.836 4.340 0.280 0.000 0.269 88 L C 0.155 177.022 176.870 -0.005 0.000 1.179 88 L CA -0.056 54.777 54.840 -0.011 0.000 0.828 88 L CB 0.608 42.655 42.059 -0.020 0.000 1.106 88 L HN 0.691 nan 8.230 nan 0.000 0.467 89 K N 0.192 120.591 120.400 -0.001 0.000 2.509 89 K HA 0.380 4.868 4.320 0.280 0.000 0.266 89 K C -1.315 175.288 176.600 0.005 0.000 0.987 89 K CA -1.036 55.252 56.287 0.001 0.000 0.868 89 K CB 1.589 34.090 32.500 0.002 0.000 1.421 89 K HN 0.295 nan 8.250 nan 0.000 0.444 90 D N 0.464 120.867 120.400 0.006 0.000 2.533 90 D HA 0.058 4.866 4.640 0.280 0.000 0.236 90 D C 1.024 177.330 176.300 0.010 0.000 1.137 90 D CA 2.623 56.629 54.000 0.009 0.000 0.867 90 D CB 0.803 41.608 40.800 0.008 0.000 1.170 90 D HN 0.897 nan 8.370 nan 0.000 0.474 91 G N 2.826 111.634 108.800 0.014 0.000 2.225 91 G HA2 -0.243 3.885 3.960 0.280 0.000 0.254 91 G HA3 -0.243 3.885 3.960 0.280 0.000 0.254 91 G C 0.177 175.085 174.900 0.014 0.000 0.988 91 G CA -0.082 45.026 45.100 0.014 0.000 0.625 91 G HN 0.532 nan 8.290 nan 0.000 0.527 92 D N 1.011 121.419 120.400 0.014 0.000 2.443 92 D HA 0.438 5.246 4.640 0.280 0.000 0.239 92 D C 1.221 177.534 176.300 0.020 0.000 1.136 92 D CA 0.487 54.494 54.000 0.013 0.000 0.879 92 D CB 0.811 41.618 40.800 0.011 0.000 1.195 92 D HN 0.809 nan 8.370 nan 0.000 0.443 93 I N -1.322 119.254 120.570 0.011 0.000 2.377 93 I HA 0.570 4.908 4.170 0.280 0.000 0.293 93 I C -0.928 175.197 176.117 0.013 0.000 0.987 93 I CA -0.799 60.508 61.300 0.011 0.000 1.185 93 I CB 1.615 39.606 38.000 -0.015 0.000 1.341 93 I HN -0.110 nan 8.210 nan 0.000 0.455 94 V N 5.747 125.688 119.914 0.045 0.000 2.525 94 V HA 0.371 4.659 4.120 0.280 0.000 0.299 94 V C -0.343 175.802 176.094 0.085 0.000 1.034 94 V CA -0.602 61.734 62.300 0.061 0.000 0.863 94 V CB 1.509 33.376 31.823 0.074 0.000 0.999 94 V HN 0.876 nan 8.190 nan 0.000 0.423 95 N N 4.760 123.473 118.700 0.021 0.000 2.438 95 N HA 0.535 5.442 4.740 0.280 0.000 0.282 95 N C -1.205 174.346 175.510 0.068 0.000 1.037 95 N CA -0.338 52.709 53.050 -0.005 0.000 0.942 95 N CB 1.430 39.872 38.487 -0.074 0.000 1.136 95 N HN 0.658 nan 8.380 nan 0.000 0.481 96 I N 2.035 122.687 120.570 0.137 0.000 2.389 96 I HA 0.180 4.517 4.170 0.280 0.000 0.288 96 I C -0.458 175.710 176.117 0.085 0.000 0.999 96 I CA -0.802 60.572 61.300 0.123 0.000 1.129 96 I CB 1.731 39.833 38.000 0.171 0.000 1.288 96 I HN 0.344 nan 8.210 nan 0.000 0.444 97 D N 6.530 126.966 120.400 0.061 0.000 2.344 97 D HA 0.417 5.225 4.640 0.280 0.000 0.239 97 D C -1.104 175.229 176.300 0.055 0.000 1.064 97 D CA -0.257 53.778 54.000 0.059 0.000 0.829 97 D CB 2.126 42.968 40.800 0.069 0.000 1.129 97 D HN 0.099 nan 8.370 nan 0.000 0.506 98 V N 3.496 123.441 119.914 0.053 0.000 2.448 98 V HA 0.515 4.803 4.120 0.280 0.000 0.295 98 V C 0.040 176.135 176.094 0.001 0.000 1.025 98 V CA -0.499 61.819 62.300 0.030 0.000 0.859 98 V CB 1.935 33.788 31.823 0.049 0.000 0.988 98 V HN 0.603 nan 8.190 nan 0.000 0.431 99 T N 4.153 118.663 114.554 -0.073 0.000 2.881 99 T HA 0.606 5.123 4.350 0.280 0.000 0.291 99 T C -0.551 174.027 174.700 -0.204 0.000 0.990 99 T CA -0.423 61.567 62.100 -0.183 0.000 0.976 99 T CB 1.669 70.254 68.868 -0.471 0.000 0.970 99 T HN 0.312 nan 8.240 nan 0.000 0.438 100 V N 4.292 124.112 119.914 -0.157 0.000 2.667 100 V HA 0.605 4.892 4.120 0.280 0.000 0.308 100 V C -0.318 175.628 176.094 -0.247 0.000 1.048 100 V CA -0.992 61.214 62.300 -0.157 0.000 0.928 100 V CB 1.899 33.676 31.823 -0.077 0.000 1.004 100 V HN 0.790 nan 8.190 nan 0.000 0.444 101 I N 3.479 123.873 120.570 -0.294 0.000 2.378 101 I HA 0.631 4.969 4.170 0.280 0.000 0.291 101 I C -0.513 175.497 176.117 -0.177 0.000 0.992 101 I CA -0.723 60.353 61.300 -0.373 0.000 1.154 101 I CB 1.765 39.460 38.000 -0.509 0.000 1.315 101 I HN 0.443 nan 8.210 nan 0.000 0.448 102 K N 4.737 125.076 120.400 -0.101 0.000 2.565 102 K HA 0.291 4.779 4.320 0.280 0.000 0.249 102 K C -0.458 176.163 176.600 0.034 0.000 0.958 102 K CA -0.289 55.980 56.287 -0.029 0.000 0.806 102 K CB 0.939 33.432 32.500 -0.012 0.000 1.194 102 K HN 0.517 nan 8.250 nan 0.000 0.434 103 D N 3.619 124.037 120.400 0.029 0.000 2.772 103 D HA -0.178 4.630 4.640 0.280 0.000 0.233 103 D C 0.651 177.034 176.300 0.138 0.000 1.143 103 D CA 2.522 56.570 54.000 0.079 0.000 0.700 103 D CB -1.097 39.761 40.800 0.096 0.000 1.076 103 D HN 1.045 nan 8.370 nan 0.000 0.430 104 G N -1.974 106.830 108.800 0.006 0.000 2.199 104 G HA2 -0.292 3.836 3.960 0.280 0.000 0.254 104 G HA3 -0.292 3.836 3.960 0.280 0.000 0.254 104 G C 0.272 174.969 174.900 -0.338 0.000 0.982 104 G CA 0.262 45.274 45.100 -0.145 0.000 0.632 104 G HN 0.445 nan 8.290 nan 0.000 0.529 105 F N 0.408 120.329 119.950 -0.049 0.000 2.522 105 F HA 0.746 5.439 4.527 0.277 0.000 0.324 105 F C 0.601 176.356 175.800 -0.074 0.000 1.077 105 F CA -0.976 57.031 58.000 0.012 0.000 0.944 105 F CB 1.515 40.530 39.000 0.024 0.000 1.175 105 F HN 0.037 nan 8.300 nan 0.000 0.468 106 H N -0.034 119.102 119.070 0.110 0.000 2.472 106 H HA 0.624 5.374 4.556 0.324 0.000 0.335 106 H C 0.162 175.510 175.328 0.033 0.000 1.136 106 H CA -0.689 55.357 56.048 -0.004 0.000 1.264 106 H CB 1.412 31.129 29.762 -0.075 0.000 1.486 106 H HN 0.738 nan 8.280 nan 0.000 0.517 107 G N 1.042 109.892 108.800 0.084 0.000 2.566 107 G HA2 0.428 4.555 3.960 0.280 0.000 0.311 107 G HA3 0.428 4.555 3.960 0.280 0.000 0.311 107 G C -1.346 173.581 174.900 0.046 0.000 1.322 107 G CA -0.471 44.670 45.100 0.068 0.000 0.969 107 G HN 0.591 nan 8.290 nan 0.000 0.490 108 D N 0.039 120.485 120.400 0.077 0.000 2.788 108 D HA 0.653 5.461 4.640 0.280 0.000 0.247 108 D C -0.700 175.665 176.300 0.108 0.000 1.236 108 D CA -0.205 53.852 54.000 0.096 0.000 0.898 108 D CB 2.252 43.161 40.800 0.182 0.000 1.401 108 D HN 0.400 nan 8.370 nan 0.000 0.549 109 T N 0.986 115.596 114.554 0.093 0.000 2.840 109 T HA 0.704 5.222 4.350 0.280 0.000 0.317 109 T C -1.703 173.021 174.700 0.041 0.000 1.401 109 T CA -0.359 61.783 62.100 0.069 0.000 1.028 109 T CB 0.999 69.926 68.868 0.098 0.000 1.317 109 T HN 0.457 nan 8.240 nan 0.000 0.495 110 S N 2.116 117.806 115.700 -0.015 0.000 2.570 110 S HA 0.875 5.512 4.470 0.280 0.000 0.270 110 S C -1.499 173.015 174.600 -0.144 0.000 1.149 110 S CA -0.870 57.305 58.200 -0.042 0.000 0.837 110 S CB 1.991 65.174 63.200 -0.028 0.000 1.124 110 S HN 1.119 nan 8.310 nan 0.000 0.465 111 K N 0.500 120.758 120.400 -0.236 0.000 2.533 111 K HA 0.636 5.124 4.320 0.280 0.000 0.272 111 K C -1.179 175.019 176.600 -0.671 0.000 0.985 111 K CA -1.142 54.818 56.287 -0.547 0.000 0.876 111 K CB 1.242 33.508 32.500 -0.390 0.000 1.452 111 K HN 0.482 nan 8.250 nan 0.000 0.439 112 M N 1.715 120.693 119.600 -1.037 0.000 2.277 112 M HA 0.405 5.053 4.480 0.280 0.000 0.350 112 M C -1.086 174.917 176.300 -0.496 0.000 1.180 112 M CA -0.324 54.629 55.300 -0.578 0.000 1.103 112 M CB 0.003 32.290 32.600 -0.522 0.000 1.577 112 M HN 0.565 nan 8.290 nan 0.000 0.459 113 F N 2.646 122.533 119.950 -0.106 0.000 2.495 113 F HA 0.581 5.274 4.527 0.278 0.000 0.327 113 F C 0.134 175.915 175.800 -0.031 0.000 1.103 113 F CA -0.622 57.353 58.000 -0.041 0.000 0.949 113 F CB 1.254 40.236 39.000 -0.031 0.000 1.142 113 F HN 0.364 nan 8.300 nan 0.000 0.457 114 I N 3.782 124.442 120.570 0.150 0.000 2.336 114 I HA 0.355 4.693 4.170 0.280 0.000 0.292 114 I C -0.687 175.486 176.117 0.094 0.000 0.991 114 I CA -0.991 60.364 61.300 0.092 0.000 1.227 114 I CB 1.522 39.556 38.000 0.057 0.000 1.366 114 I HN 0.201 nan 8.210 nan 0.000 0.466 115 V N 6.282 126.234 119.914 0.065 0.000 2.432 115 V HA 0.554 4.842 4.120 0.280 0.000 0.275 115 V C 0.978 177.091 176.094 0.031 0.000 1.043 115 V CA 0.333 62.660 62.300 0.044 0.000 0.925 115 V CB 0.422 32.259 31.823 0.024 0.000 0.985 115 V HN 1.133 nan 8.190 nan 0.000 0.466 116 G N 4.799 113.616 108.800 0.027 0.000 2.566 116 G HA2 -0.314 3.814 3.960 0.280 0.000 0.280 116 G HA3 -0.314 3.814 3.960 0.280 0.000 0.280 116 G C 0.150 175.063 174.900 0.022 0.000 1.225 116 G CA 0.506 45.618 45.100 0.019 0.000 0.966 116 G HN 0.914 nan 8.290 nan 0.000 0.560 117 K N 2.096 122.506 120.400 0.017 0.000 2.349 117 K HA 0.445 4.932 4.320 0.280 0.000 0.289 117 K C -2.152 174.460 176.600 0.020 0.000 1.064 117 K CA -1.181 55.117 56.287 0.018 0.000 0.947 117 K CB 0.570 33.079 32.500 0.014 0.000 1.007 117 K HN 0.212 nan 8.250 nan 0.000 0.478 118 P HA -0.033 nan 4.420 nan 0.000 0.269 118 P C -0.750 176.562 177.300 0.021 0.000 1.209 118 P CA -0.235 62.879 63.100 0.024 0.000 0.776 118 P CB 0.709 32.425 31.700 0.027 0.000 0.876 119 T N -0.263 114.303 114.554 0.019 0.000 2.910 119 T HA 0.185 4.703 4.350 0.280 0.000 0.293 119 T C 1.234 175.949 174.700 0.024 0.000 1.015 119 T CA -0.378 61.733 62.100 0.019 0.000 1.094 119 T CB 0.177 69.054 68.868 0.015 0.000 0.968 119 T HN 0.026 nan 8.240 nan 0.000 0.521 120 I N 2.077 122.663 120.570 0.027 0.000 2.226 120 I HA -0.033 4.305 4.170 0.280 0.000 0.245 120 I C 2.399 178.544 176.117 0.047 0.000 1.100 120 I CA 1.249 62.569 61.300 0.035 0.000 1.374 120 I CB -0.833 37.186 38.000 0.032 0.000 1.057 120 I HN 0.750 nan 8.210 nan 0.000 0.413 121 M N 0.360 119.988 119.600 0.046 0.000 2.175 121 M HA -0.005 4.642 4.480 0.280 0.000 0.264 121 M C 2.180 178.498 176.300 0.029 0.000 1.063 121 M CA 1.903 57.240 55.300 0.062 0.000 1.119 121 M CB -1.191 31.442 32.600 0.055 0.000 1.377 121 M HN 0.188 nan 8.290 nan 0.000 0.415 122 G N -0.606 108.200 108.800 0.010 0.000 2.418 122 G HA2 -0.211 3.917 3.960 0.280 0.000 0.217 122 G HA3 -0.211 3.917 3.960 0.280 0.000 0.217 122 G C 1.468 176.372 174.900 0.008 0.000 1.158 122 G CA 0.931 46.026 45.100 -0.009 0.000 0.771 122 G HN 0.582 nan 8.290 nan 0.000 0.545 123 E N -0.242 119.976 120.200 0.029 0.000 2.058 123 E HA -0.142 4.375 4.350 0.280 0.000 0.194 123 E C 2.533 179.169 176.600 0.059 0.000 0.997 123 E CA 0.793 57.218 56.400 0.041 0.000 0.801 123 E CB -0.123 29.601 29.700 0.040 0.000 0.746 123 E HN 0.379 nan 8.360 nan 0.000 0.450 124 R N 0.716 121.265 120.500 0.081 0.000 2.075 124 R HA -0.159 4.349 4.340 0.280 0.000 0.232 124 R C 2.476 178.885 176.300 0.182 0.000 1.126 124 R CA 0.941 57.126 56.100 0.141 0.000 0.963 124 R CB -0.246 30.166 30.300 0.187 0.000 0.858 124 R HN 0.123 nan 8.270 nan 0.000 0.435 125 L N 0.769 122.025 121.223 0.055 0.000 2.012 125 L HA -0.215 4.293 4.340 0.280 0.000 0.210 125 L C 2.194 179.050 176.870 -0.024 0.000 1.073 125 L CA 1.806 56.531 54.840 -0.191 0.000 0.748 125 L CB -0.730 41.090 42.059 -0.399 0.000 0.891 125 L HN 0.301 nan 8.230 nan 0.000 0.431 126 C N -0.504 118.814 119.300 0.030 0.000 2.429 126 C HA -0.144 4.484 4.460 0.280 0.000 0.277 126 C C 2.892 177.966 174.990 0.141 0.000 1.262 126 C CA 1.115 60.218 59.018 0.141 0.000 1.733 126 C CB -1.098 26.721 27.740 0.133 0.000 2.010 126 C HN 0.607 nan 8.230 nan 0.000 0.483 127 R N 0.825 121.371 120.500 0.075 0.000 2.073 127 R HA -0.115 4.393 4.340 0.280 0.000 0.234 127 R C 2.018 178.343 176.300 0.041 0.000 1.134 127 R CA 1.708 57.817 56.100 0.015 0.000 0.952 127 R CB -0.256 30.069 30.300 0.042 0.000 0.850 127 R HN 0.335 nan 8.270 nan 0.000 0.433 128 I N 0.960 121.627 120.570 0.161 0.000 2.286 128 I HA -0.205 4.132 4.170 0.280 0.000 0.248 128 I C 2.086 178.357 176.117 0.257 0.000 1.115 128 I CA 1.503 62.970 61.300 0.279 0.000 1.392 128 I CB -1.374 36.845 38.000 0.365 0.000 1.065 128 I HN 0.282 nan 8.210 nan 0.000 0.418 129 T N 0.279 114.927 114.554 0.157 0.000 2.708 129 T HA -0.254 4.263 4.350 0.280 0.000 0.266 129 T C 1.874 176.552 174.700 -0.036 0.000 1.037 129 T CA 1.529 63.704 62.100 0.126 0.000 1.146 129 T CB -0.245 68.728 68.868 0.174 0.000 0.865 129 T HN 0.381 nan 8.240 nan 0.000 0.435 130 Q N 0.674 120.275 119.800 -0.332 0.000 2.084 130 Q HA -0.165 4.343 4.340 0.280 0.000 0.202 130 Q C 2.176 177.811 176.000 -0.608 0.000 0.978 130 Q CA 1.462 56.754 55.803 -0.852 0.000 0.844 130 Q CB -0.064 27.824 28.738 -1.417 0.000 0.898 130 Q HN 0.611 nan 8.270 nan 0.000 0.426 131 E N -0.010 119.986 120.200 -0.339 0.000 2.110 131 E HA -0.181 4.337 4.350 0.280 0.000 0.193 131 E C 2.105 178.526 176.600 -0.299 0.000 0.988 131 E CA 1.339 57.596 56.400 -0.238 0.000 0.804 131 E CB -0.038 29.673 29.700 0.019 0.000 0.745 131 E HN 0.436 nan 8.360 nan 0.000 0.458 132 S N 1.002 116.615 115.700 -0.145 0.000 2.383 132 S HA -0.142 4.496 4.470 0.280 0.000 0.227 132 S C 2.080 176.646 174.600 -0.056 0.000 1.026 132 S CA 0.694 58.815 58.200 -0.133 0.000 0.981 132 S CB -0.245 63.057 63.200 0.170 0.000 0.818 132 S HN 0.198 nan 8.310 nan 0.000 0.472 133 L N 0.576 121.785 121.223 -0.024 0.000 2.017 133 L HA 0.030 4.538 4.340 0.280 0.000 0.208 133 L C 2.275 179.258 176.870 0.188 0.000 1.073 133 L CA 1.797 56.685 54.840 0.080 0.000 0.745 133 L CB -1.227 40.876 42.059 0.073 0.000 0.894 133 L HN 0.248 nan 8.230 nan 0.000 0.432 134 Y N -0.357 119.892 120.300 -0.084 0.000 2.181 134 Y HA -0.204 4.512 4.550 0.277 0.000 0.288 134 Y C 2.603 178.448 175.900 -0.091 0.000 1.146 134 Y CA 1.219 59.273 58.100 -0.076 0.000 1.164 134 Y CB -0.983 37.416 38.460 -0.100 0.000 0.982 134 Y HN 0.251 nan 8.280 nan 0.000 0.515 135 L N -0.284 120.933 121.223 -0.009 0.000 2.013 135 L HA -0.268 4.240 4.340 0.280 0.000 0.212 135 L C 2.427 179.289 176.870 -0.013 0.000 1.073 135 L CA 1.850 56.633 54.840 -0.095 0.000 0.753 135 L CB -0.509 41.364 42.059 -0.311 0.000 0.890 135 L HN 0.176 nan 8.230 nan 0.000 0.432 136 A N -0.190 122.645 122.820 0.025 0.000 1.873 136 A HA -0.167 4.321 4.320 0.280 0.000 0.215 136 A C 2.157 179.795 177.584 0.089 0.000 1.186 136 A CA 1.707 53.791 52.037 0.077 0.000 0.616 136 A CB -0.852 18.226 19.000 0.130 0.000 0.823 136 A HN 0.508 nan 8.150 nan 0.000 0.442 137 L N -0.911 120.364 121.223 0.087 0.000 2.079 137 L HA -0.196 4.311 4.340 0.280 0.000 0.210 137 L C 2.715 179.613 176.870 0.046 0.000 1.081 137 L CA 1.405 56.276 54.840 0.052 0.000 0.752 137 L CB -0.456 41.606 42.059 0.006 0.000 0.896 137 L HN 0.342 nan 8.230 nan 0.000 0.433 138 R N -0.501 120.025 120.500 0.043 0.000 2.285 138 R HA -0.063 4.445 4.340 0.280 0.000 0.213 138 R C 2.029 178.412 176.300 0.137 0.000 1.068 138 R CA 0.923 57.080 56.100 0.093 0.000 1.004 138 R CB -0.165 30.169 30.300 0.057 0.000 0.873 138 R HN 0.439 nan 8.270 nan 0.000 0.467 139 M N 0.063 119.700 119.600 0.060 0.000 2.514 139 M HA 0.036 4.684 4.480 0.280 0.000 0.258 139 M C 0.277 176.569 176.300 -0.012 0.000 1.119 139 M CA 0.358 55.653 55.300 -0.008 0.000 1.111 139 M CB 0.658 33.263 32.600 0.008 0.000 1.390 139 M HN -0.200 nan 8.290 nan 0.000 0.475 140 V N 3.857 123.813 119.914 0.069 0.000 2.479 140 V HA 0.099 4.387 4.120 0.280 0.000 0.281 140 V C 0.054 176.192 176.094 0.072 0.000 1.031 140 V CA 0.277 62.633 62.300 0.093 0.000 1.038 140 V CB -0.495 31.396 31.823 0.114 0.000 0.981 140 V HN 0.386 nan 8.190 nan 0.000 0.478 141 K N 4.623 125.047 120.400 0.040 0.000 2.625 141 K HA 0.548 5.036 4.320 0.280 0.000 0.284 141 K C -3.398 173.220 176.600 0.031 0.000 0.984 141 K CA -2.078 54.232 56.287 0.038 0.000 0.865 141 K CB 1.669 34.157 32.500 -0.019 0.000 1.468 141 K HN 0.177 nan 8.250 nan 0.000 0.407 142 P HA 0.006 nan 4.420 nan 0.000 0.264 142 P C 0.619 177.925 177.300 0.009 0.000 1.183 142 P CA 1.852 64.969 63.100 0.028 0.000 0.763 142 P CB 0.541 32.257 31.700 0.026 0.000 0.807 143 G N 2.281 111.086 108.800 0.009 0.000 2.241 143 G HA2 -0.206 3.922 3.960 0.280 0.000 0.244 143 G HA3 -0.206 3.922 3.960 0.280 0.000 0.244 143 G C 0.241 175.135 174.900 -0.011 0.000 0.998 143 G CA -0.454 44.645 45.100 -0.003 0.000 0.621 143 G HN 0.450 nan 8.290 nan 0.000 0.519 144 I N 1.516 122.079 120.570 -0.012 0.000 2.696 144 I HA 0.222 4.560 4.170 0.280 0.000 0.284 144 I C 0.533 176.640 176.117 -0.016 0.000 1.129 144 I CA -0.641 60.648 61.300 -0.018 0.000 1.410 144 I CB 0.859 38.846 38.000 -0.022 0.000 1.399 144 I HN 0.176 nan 8.210 nan 0.000 0.579 145 N N 4.614 123.299 118.700 -0.025 0.000 2.479 145 N HA 0.207 5.114 4.740 0.280 0.000 0.285 145 N C 0.994 176.472 175.510 -0.052 0.000 1.075 145 N CA -0.405 52.622 53.050 -0.039 0.000 0.967 145 N CB 1.574 40.039 38.487 -0.037 0.000 1.137 145 N HN 0.466 nan 8.380 nan 0.000 0.472 146 L N 2.565 123.733 121.223 -0.090 0.000 2.189 146 L HA -0.181 4.327 4.340 0.280 0.000 0.214 146 L C 2.518 179.329 176.870 -0.099 0.000 1.097 146 L CA 1.114 55.880 54.840 -0.123 0.000 0.764 146 L CB -0.227 41.704 42.059 -0.212 0.000 0.900 146 L HN 0.607 nan 8.230 nan 0.000 0.436 147 R N 0.577 121.027 120.500 -0.085 0.000 2.091 147 R HA -0.204 4.303 4.340 0.280 0.000 0.238 147 R C 2.077 178.353 176.300 -0.040 0.000 1.136 147 R CA 1.732 57.789 56.100 -0.072 0.000 0.959 147 R CB -0.064 30.203 30.300 -0.056 0.000 0.856 147 R HN 0.437 nan 8.270 nan 0.000 0.437 148 E N 0.108 120.292 120.200 -0.027 0.000 2.110 148 E HA -0.183 4.335 4.350 0.280 0.000 0.193 148 E C 2.020 178.624 176.600 0.008 0.000 0.988 148 E CA 1.434 57.830 56.400 -0.006 0.000 0.804 148 E CB -0.071 29.624 29.700 -0.009 0.000 0.745 148 E HN 0.440 nan 8.360 nan 0.000 0.458 149 I N 0.744 121.317 120.570 0.004 0.000 2.202 149 I HA -0.152 4.186 4.170 0.280 0.000 0.242 149 I C 2.584 178.731 176.117 0.049 0.000 1.091 149 I CA 1.113 62.433 61.300 0.033 0.000 1.368 149 I CB -0.616 37.411 38.000 0.045 0.000 1.058 149 I HN 0.159 nan 8.210 nan 0.000 0.410 150 G N 0.718 109.522 108.800 0.007 0.000 2.418 150 G HA2 -0.253 3.874 3.960 0.280 0.000 0.217 150 G HA3 -0.253 3.874 3.960 0.280 0.000 0.217 150 G C 1.883 176.826 174.900 0.072 0.000 1.158 150 G CA 0.881 45.989 45.100 0.014 0.000 0.771 150 G HN 0.483 nan 8.290 nan 0.000 0.545 151 A N 1.143 123.992 122.820 0.048 0.000 1.908 151 A HA 0.218 4.706 4.320 0.280 0.000 0.218 151 A C 2.810 180.454 177.584 0.099 0.000 1.181 151 A CA 2.386 54.469 52.037 0.075 0.000 0.627 151 A CB -0.769 18.260 19.000 0.049 0.000 0.818 151 A HN 0.812 nan 8.150 nan 0.000 0.445 152 A N -0.181 122.691 122.820 0.087 0.000 1.898 152 A HA -0.029 4.459 4.320 0.280 0.000 0.216 152 A C 2.113 179.784 177.584 0.145 0.000 1.181 152 A CA 1.385 53.481 52.037 0.100 0.000 0.620 152 A CB -0.574 18.465 19.000 0.064 0.000 0.819 152 A HN 0.493 nan 8.150 nan 0.000 0.442 153 I N -0.517 120.143 120.570 0.150 0.000 2.127 153 I HA -0.343 3.995 4.170 0.280 0.000 0.241 153 I C 2.846 179.111 176.117 0.247 0.000 1.075 153 I CA 2.006 63.424 61.300 0.196 0.000 1.334 153 I CB -0.381 37.748 38.000 0.215 0.000 1.040 153 I HN 0.550 nan 8.210 nan 0.000 0.405 154 Q N 1.448 121.380 119.800 0.221 0.000 2.084 154 Q HA -0.289 4.219 4.340 0.280 0.000 0.202 154 Q C 2.269 178.373 176.000 0.173 0.000 0.978 154 Q CA 1.904 57.832 55.803 0.208 0.000 0.844 154 Q CB -0.063 28.803 28.738 0.213 0.000 0.898 154 Q HN 0.356 nan 8.270 nan 0.000 0.426 155 K N -0.475 120.022 120.400 0.163 0.000 2.057 155 K HA -0.191 4.297 4.320 0.280 0.000 0.207 155 K C 1.909 178.597 176.600 0.147 0.000 1.049 155 K CA 1.433 57.798 56.287 0.130 0.000 0.931 155 K CB -0.321 32.250 32.500 0.118 0.000 0.714 155 K HN 0.255 nan 8.250 nan 0.000 0.440 156 F N 0.883 120.865 119.950 0.053 0.000 2.102 156 F HA -0.190 4.504 4.527 0.279 0.000 0.298 156 F C 1.807 177.632 175.800 0.042 0.000 1.105 156 F CA 1.267 59.293 58.000 0.042 0.000 1.239 156 F CB -0.286 38.745 39.000 0.053 0.000 0.991 156 F HN -0.201 nan 8.300 nan 0.000 0.474 157 V N 0.579 120.601 119.914 0.180 0.000 2.295 157 V HA -0.289 3.999 4.120 0.280 0.000 0.246 157 V C 2.222 178.318 176.094 0.002 0.000 1.049 157 V CA 2.360 64.729 62.300 0.115 0.000 1.024 157 V CB -0.686 31.279 31.823 0.236 0.000 0.648 157 V HN 0.356 nan 8.190 nan 0.000 0.447 158 E N 0.162 120.377 120.200 0.026 0.000 2.150 158 E HA -0.141 4.377 4.350 0.280 0.000 0.193 158 E C 2.251 178.794 176.600 -0.093 0.000 0.985 158 E CA 1.092 57.488 56.400 -0.006 0.000 0.814 158 E CB -0.295 29.422 29.700 0.028 0.000 0.752 158 E HN 0.599 nan 8.360 nan 0.000 0.466 159 A N 1.380 124.121 122.820 -0.132 0.000 2.070 159 A HA -0.166 4.322 4.320 0.280 0.000 0.220 159 A C 1.759 179.176 177.584 -0.277 0.000 1.159 159 A CA 1.024 52.955 52.037 -0.177 0.000 0.656 159 A CB -0.088 18.810 19.000 -0.170 0.000 0.800 159 A HN 0.055 nan 8.150 nan 0.000 0.453 160 E N -1.209 118.749 120.200 -0.404 0.000 2.489 160 E HA 0.170 4.688 4.350 0.280 0.000 0.193 160 E C 1.144 177.294 176.600 -0.750 0.000 1.057 160 E CA 0.594 56.626 56.400 -0.614 0.000 0.866 160 E CB -0.090 29.134 29.700 -0.794 0.000 0.916 160 E HN 0.759 nan 8.360 nan 0.000 0.500 161 G N 1.170 109.719 108.800 -0.418 0.000 2.143 161 G HA2 -0.256 3.872 3.960 0.280 0.000 0.249 161 G HA3 -0.256 3.872 3.960 0.280 0.000 0.249 161 G C 0.027 174.891 174.900 -0.059 0.000 0.981 161 G CA 0.123 45.074 45.100 -0.249 0.000 0.665 161 G HN 0.120 nan 8.290 nan 0.000 0.528 162 F N 0.999 120.930 119.950 -0.031 0.000 2.525 162 F HA 0.862 5.557 4.527 0.279 0.000 0.346 162 F C 0.909 176.709 175.800 0.000 0.000 1.072 162 F CA -1.440 56.553 58.000 -0.012 0.000 1.033 162 F CB 1.477 40.472 39.000 -0.009 0.000 1.324 162 F HN 0.417 nan 8.300 nan 0.000 0.491 163 S N -0.682 115.151 115.700 0.221 0.000 2.595 163 S HA 0.819 5.457 4.470 0.280 0.000 0.281 163 S C -1.512 173.150 174.600 0.105 0.000 1.117 163 S CA -0.811 57.461 58.200 0.120 0.000 0.873 163 S CB 1.609 64.852 63.200 0.072 0.000 1.108 163 S HN 0.308 nan 8.310 nan 0.000 0.477 164 V N 2.093 122.060 119.914 0.088 0.000 2.398 164 V HA 0.390 4.677 4.120 0.280 0.000 0.286 164 V C -0.064 176.060 176.094 0.050 0.000 1.026 164 V CA -0.797 61.566 62.300 0.105 0.000 0.868 164 V CB 1.503 33.433 31.823 0.178 0.000 0.982 164 V HN 0.826 nan 8.190 nan 0.000 0.443 165 V N 6.911 126.875 119.914 0.084 0.000 2.585 165 V HA 0.150 4.437 4.120 0.280 0.000 0.296 165 V C 1.457 177.594 176.094 0.072 0.000 1.035 165 V CA -0.125 62.220 62.300 0.075 0.000 1.084 165 V CB 0.761 32.663 31.823 0.132 0.000 0.953 165 V HN 0.813 nan 8.190 nan 0.000 0.483 166 R N 3.085 123.541 120.500 -0.074 0.000 2.173 166 R HA 0.030 4.538 4.340 0.280 0.000 0.208 166 R C 1.569 177.888 176.300 0.030 0.000 1.035 166 R CA 0.471 56.447 56.100 -0.206 0.000 1.004 166 R CB 0.045 30.107 30.300 -0.396 0.000 0.917 166 R HN 0.700 nan 8.270 nan 0.000 0.462 167 E N -0.603 119.575 120.200 -0.036 0.000 2.427 167 E HA 0.019 4.536 4.350 0.280 0.000 0.196 167 E C -0.447 175.875 176.600 -0.463 0.000 1.028 167 E CA 0.632 56.885 56.400 -0.245 0.000 0.864 167 E CB 0.111 29.584 29.700 -0.378 0.000 0.813 167 E HN 0.185 nan 8.360 nan 0.000 0.514 168 Y N -1.629 118.753 120.300 0.135 0.000 2.536 168 Y HA 0.519 5.226 4.550 0.262 0.000 0.347 168 Y C -0.228 175.816 175.900 0.240 0.000 1.000 168 Y CA -1.251 56.944 58.100 0.158 0.000 1.051 168 Y CB 1.620 40.155 38.460 0.124 0.000 1.259 168 Y HN -0.201 nan 8.280 nan 0.000 0.468 169 C N 0.107 119.645 119.300 0.397 0.000 3.288 169 C HA 0.756 5.383 4.460 0.280 0.000 0.318 169 C C 0.707 175.913 174.990 0.361 0.000 1.356 169 C CA -1.148 58.021 59.018 0.251 0.000 1.359 169 C CB 1.495 29.276 27.740 0.067 0.000 1.688 169 C HN 1.090 nan 8.230 nan 0.000 0.467 170 G N -0.297 108.630 108.800 0.211 0.000 2.653 170 G HA2 0.564 4.691 3.960 0.280 0.000 0.265 170 G HA3 0.564 4.691 3.960 0.280 0.000 0.265 170 G C -0.845 174.207 174.900 0.253 0.000 1.237 170 G CA 0.111 45.373 45.100 0.270 0.000 0.946 170 G HN 1.113 nan 8.290 nan 0.000 0.522 171 H N -3.553 115.635 119.070 0.197 0.000 3.079 171 H HA 0.558 5.260 4.556 0.244 0.000 0.356 171 H C 0.233 175.682 175.328 0.200 0.000 1.221 171 H CA -0.722 55.425 56.048 0.164 0.000 1.185 171 H CB 0.468 30.357 29.762 0.212 0.000 1.882 171 H HN 0.819 nan 8.280 nan 0.000 0.543 172 G N 0.935 109.872 108.800 0.228 0.000 2.647 172 G HA2 0.337 4.465 3.960 0.280 0.000 0.234 172 G HA3 0.337 4.465 3.960 0.280 0.000 0.234 172 G C -0.499 174.552 174.900 0.251 0.000 1.252 172 G CA 0.111 45.347 45.100 0.227 0.000 0.846 172 G HN 0.885 nan 8.290 nan 0.000 0.589 173 I N 0.373 121.060 120.570 0.194 0.000 2.842 173 I HA 0.654 4.992 4.170 0.280 0.000 0.297 173 I C 0.335 176.552 176.117 0.166 0.000 1.380 173 I CA 0.107 61.506 61.300 0.166 0.000 1.018 173 I CB 1.809 39.907 38.000 0.162 0.000 1.311 173 I HN 0.963 nan 8.210 nan 0.000 0.439 174 G N 5.136 114.027 108.800 0.152 0.000 2.927 174 G HA2 0.128 4.256 3.960 0.280 0.000 0.111 174 G HA3 0.128 4.256 3.960 0.280 0.000 0.111 174 G C 0.199 175.171 174.900 0.120 0.000 1.198 174 G CA -0.384 44.881 45.100 0.277 0.000 1.382 174 G HN 0.514 nan 8.290 nan 0.000 0.663 175 R N 0.595 120.991 120.500 -0.175 0.000 2.189 175 R HA 0.130 4.637 4.340 0.280 0.000 0.223 175 R C 1.329 177.624 176.300 -0.007 0.000 1.092 175 R CA 0.887 56.816 56.100 -0.286 0.000 0.989 175 R CB -0.176 29.909 30.300 -0.357 0.000 0.876 175 R HN 0.391 nan 8.270 nan 0.000 0.457 176 G N -0.818 107.944 108.800 -0.063 0.000 2.410 176 G HA2 0.192 4.320 3.960 0.280 0.000 0.330 176 G HA3 0.192 4.320 3.960 0.280 0.000 0.330 176 G C -0.139 174.476 174.900 -0.475 0.000 1.142 176 G CA -0.669 44.349 45.100 -0.137 0.000 0.902 176 G HN -0.053 nan 8.290 nan 0.000 0.491 177 F N 0.869 120.326 119.950 -0.823 0.000 2.060 177 F HA 0.063 4.783 4.527 0.321 0.000 0.295 177 F C 0.785 176.167 175.800 -0.696 0.000 1.120 177 F CA 0.743 58.165 58.000 -0.963 0.000 1.205 177 F CB -0.477 38.086 39.000 -0.728 0.000 0.986 177 F HN 0.410 nan 8.300 nan 0.000 0.470 178 H N 0.338 119.337 119.070 -0.118 0.000 2.551 178 H HA 0.484 5.063 4.556 0.039 0.000 0.321 178 H C -0.578 174.763 175.328 0.021 0.000 1.028 178 H CA -0.648 55.329 56.048 -0.118 0.000 1.215 178 H CB 0.878 30.456 29.762 -0.307 0.000 1.414 178 H HN 0.168 nan 8.280 nan 0.000 0.480 179 E N 1.590 121.901 120.200 0.184 0.000 2.339 179 E HA 0.252 4.769 4.350 0.280 0.000 0.262 179 E C -0.433 176.248 176.600 0.135 0.000 0.934 179 E CA -1.113 55.368 56.400 0.135 0.000 0.802 179 E CB 2.056 31.826 29.700 0.117 0.000 1.275 179 E HN 0.548 nan 8.360 nan 0.000 0.427 180 E N 2.163 122.417 120.200 0.090 0.000 2.415 180 E HA 0.068 4.585 4.350 0.280 0.000 0.262 180 E C -2.048 174.588 176.600 0.059 0.000 1.038 180 E CA -1.151 55.285 56.400 0.060 0.000 0.921 180 E CB 0.243 29.965 29.700 0.036 0.000 0.950 180 E HN 0.191 nan 8.360 nan 0.000 0.438 181 P HA 0.086 nan 4.420 nan 0.000 0.283 181 P C -0.988 176.298 177.300 -0.023 0.000 1.278 181 P CA -0.581 62.495 63.100 -0.041 0.000 0.834 181 P CB 0.780 32.401 31.700 -0.132 0.000 1.150 182 Q N -0.326 119.454 119.800 -0.034 0.000 2.364 182 Q HA 0.279 4.787 4.340 0.280 0.000 0.267 182 Q C -0.484 175.434 176.000 -0.135 0.000 0.999 182 Q CA -0.162 55.619 55.803 -0.037 0.000 0.886 182 Q CB 0.578 29.288 28.738 -0.046 0.000 1.243 182 Q HN 0.186 nan 8.270 nan 0.000 0.415 183 V N 4.773 124.599 119.914 -0.146 0.000 2.276 183 V HA 0.216 4.504 4.120 0.280 0.000 0.268 183 V C -0.087 175.751 176.094 -0.427 0.000 1.032 183 V CA -0.390 61.752 62.300 -0.264 0.000 0.810 183 V CB 0.199 31.907 31.823 -0.192 0.000 1.060 183 V HN 0.629 nan 8.190 nan 0.000 0.446 184 L N 3.228 124.202 121.223 -0.415 0.000 2.456 184 L HA 0.285 4.793 4.340 0.280 0.000 0.272 184 L C 0.824 177.380 176.870 -0.524 0.000 1.189 184 L CA -0.057 54.453 54.840 -0.551 0.000 0.846 184 L CB 0.284 41.877 42.059 -0.775 0.000 1.111 184 L HN 0.669 nan 8.230 nan 0.000 0.475 185 H N 1.692 120.753 119.070 -0.015 0.000 2.568 185 H HA 0.221 4.946 4.556 0.282 0.000 0.302 185 H C -1.073 174.395 175.328 0.233 0.000 1.065 185 H CA -0.242 55.885 56.048 0.131 0.000 1.140 185 H CB -0.220 29.667 29.762 0.208 0.000 1.474 185 H HN 0.483 nan 8.280 nan 0.000 0.545 186 Y N -3.450 116.914 120.300 0.107 0.000 2.638 186 Y HA 0.366 5.083 4.550 0.279 0.000 0.335 186 Y C -1.152 174.775 175.900 0.044 0.000 1.155 186 Y CA -2.103 56.049 58.100 0.085 0.000 1.046 186 Y CB 0.722 39.231 38.460 0.083 0.000 1.303 186 Y HN -0.154 nan 8.280 nan 0.000 0.460 187 D N 1.121 121.621 120.400 0.166 0.000 2.389 187 D HA 0.422 5.230 4.640 0.280 0.000 0.247 187 D C -0.776 175.562 176.300 0.063 0.000 1.128 187 D CA 0.697 54.735 54.000 0.062 0.000 0.884 187 D CB 0.981 41.832 40.800 0.085 0.000 1.194 187 D HN 0.779 nan 8.370 nan 0.000 0.441 188 S N 2.559 118.240 115.700 -0.031 0.000 2.546 188 S HA 0.313 4.951 4.470 0.280 0.000 0.272 188 S C 0.549 175.136 174.600 -0.021 0.000 1.140 188 S CA -0.794 57.401 58.200 -0.009 0.000 0.920 188 S CB 1.062 64.222 63.200 -0.067 0.000 1.083 188 S HN 0.515 nan 8.310 nan 0.000 0.476 189 R N 2.124 122.625 120.500 0.001 0.000 2.241 189 R HA -0.001 4.507 4.340 0.280 0.000 0.224 189 R C 1.346 177.635 176.300 -0.017 0.000 1.101 189 R CA 1.384 57.480 56.100 -0.006 0.000 0.995 189 R CB -0.022 30.281 30.300 0.004 0.000 0.870 189 R HN 0.697 nan 8.270 nan 0.000 0.463 190 E N -0.106 120.081 120.200 -0.022 0.000 2.358 190 E HA -0.024 4.493 4.350 0.280 0.000 0.195 190 E C -0.102 176.468 176.600 -0.049 0.000 1.010 190 E CA 0.538 56.920 56.400 -0.030 0.000 0.856 190 E CB 0.316 30.000 29.700 -0.027 0.000 0.795 190 E HN 0.136 nan 8.360 nan 0.000 0.504 191 T N 1.815 116.329 114.554 -0.067 0.000 2.761 191 T HA 0.199 4.717 4.350 0.280 0.000 0.296 191 T C -0.134 174.525 174.700 -0.068 0.000 0.934 191 T CA -0.296 61.752 62.100 -0.087 0.000 1.091 191 T CB 0.424 69.218 68.868 -0.124 0.000 0.896 191 T HN -0.042 nan 8.240 nan 0.000 0.515 192 N N 3.328 121.990 118.700 -0.065 0.000 2.710 192 N HA 0.259 5.166 4.740 0.280 0.000 0.244 192 N C -1.748 173.728 175.510 -0.056 0.000 1.321 192 N CA -0.337 52.681 53.050 -0.052 0.000 0.758 192 N CB 0.764 39.229 38.487 -0.037 0.000 1.284 192 N HN 0.294 nan 8.380 nan 0.000 0.530 193 V N 2.301 122.173 119.914 -0.072 0.000 2.447 193 V HA 0.417 4.705 4.120 0.280 0.000 0.292 193 V C -0.124 175.931 176.094 -0.066 0.000 1.021 193 V CA -0.823 61.431 62.300 -0.077 0.000 0.850 193 V CB 1.725 33.475 31.823 -0.121 0.000 1.005 193 V HN 0.213 nan 8.190 nan 0.000 0.426 194 V N 6.342 126.232 119.914 -0.040 0.000 2.406 194 V HA 0.347 4.635 4.120 0.280 0.000 0.272 194 V C 0.379 176.468 176.094 -0.009 0.000 1.043 194 V CA -0.384 61.902 62.300 -0.023 0.000 0.915 194 V CB 1.304 33.119 31.823 -0.014 0.000 0.988 194 V HN 0.628 nan 8.190 nan 0.000 0.466 195 L N 5.491 126.718 121.223 0.006 0.000 2.461 195 L HA 0.360 4.868 4.340 0.280 0.000 0.272 195 L C 0.287 177.186 176.870 0.049 0.000 1.197 195 L CA 0.126 54.995 54.840 0.047 0.000 0.836 195 L CB 0.339 42.456 42.059 0.096 0.000 1.105 195 L HN 0.604 nan 8.230 nan 0.000 0.477 196 K N 2.742 123.182 120.400 0.067 0.000 2.426 196 K HA 0.452 4.940 4.320 0.280 0.000 0.251 196 K C -2.552 174.085 176.600 0.062 0.000 0.941 196 K CA -1.924 54.394 56.287 0.052 0.000 0.808 196 K CB 1.943 34.469 32.500 0.043 0.000 1.265 196 K HN 0.218 nan 8.250 nan 0.000 0.432 197 P HA -0.032 nan 4.420 nan 0.000 0.265 197 P C 0.540 177.862 177.300 0.036 0.000 1.193 197 P CA 0.881 64.002 63.100 0.034 0.000 0.765 197 P CB 0.507 32.219 31.700 0.021 0.000 0.823 198 G N 1.645 110.462 108.800 0.029 0.000 2.195 198 G HA2 -0.259 3.868 3.960 0.280 0.000 0.246 198 G HA3 -0.259 3.868 3.960 0.280 0.000 0.246 198 G C 0.185 175.119 174.900 0.056 0.000 0.984 198 G CA -0.301 44.816 45.100 0.028 0.000 0.633 198 G HN 0.453 nan 8.290 nan 0.000 0.525 199 M N 2.117 121.771 119.600 0.090 0.000 2.228 199 M HA 0.436 5.084 4.480 0.280 0.000 0.351 199 M C 0.733 177.112 176.300 0.132 0.000 1.233 199 M CA 1.015 56.409 55.300 0.156 0.000 1.129 199 M CB 0.796 33.545 32.600 0.248 0.000 1.604 199 M HN 0.416 nan 8.290 nan 0.000 0.457 200 T N 1.238 115.884 114.554 0.153 0.000 2.841 200 T HA 0.806 5.324 4.350 0.280 0.000 0.285 200 T C -0.800 174.005 174.700 0.175 0.000 0.991 200 T CA -0.779 61.352 62.100 0.052 0.000 0.966 200 T CB 0.951 69.848 68.868 0.048 0.000 0.962 200 T HN 0.602 nan 8.240 nan 0.000 0.438 201 F N -1.065 118.889 119.950 0.006 0.000 2.741 201 F HA 0.811 5.496 4.527 0.264 0.000 0.313 201 F C -0.501 175.261 175.800 -0.064 0.000 1.153 201 F CA -1.164 56.815 58.000 -0.035 0.000 0.931 201 F CB 0.921 39.910 39.000 -0.019 0.000 1.335 201 F HN 0.724 nan 8.300 nan 0.000 0.460 202 T N -0.224 114.387 114.554 0.095 0.000 2.945 202 T HA 0.828 5.345 4.350 0.280 0.000 0.286 202 T C -0.740 174.117 174.700 0.261 0.000 1.025 202 T CA -0.639 61.477 62.100 0.027 0.000 1.039 202 T CB 1.573 70.312 68.868 -0.214 0.000 1.068 202 T HN 0.718 nan 8.240 nan 0.000 0.497 203 I N 2.027 122.749 120.570 0.253 0.000 2.498 203 I HA 0.418 4.755 4.170 0.280 0.000 0.290 203 I C -0.147 176.141 176.117 0.284 0.000 1.032 203 I CA -0.726 60.795 61.300 0.368 0.000 1.073 203 I CB 1.979 40.176 38.000 0.329 0.000 1.251 203 I HN 0.978 nan 8.210 nan 0.000 0.426 204 E N 5.877 126.268 120.200 0.318 0.000 3.844 204 E HA 0.248 4.765 4.350 0.280 0.000 0.260 204 E C -2.935 173.483 176.600 -0.303 0.000 1.163 204 E CA -1.452 54.994 56.400 0.077 0.000 1.261 204 E CB 0.690 30.517 29.700 0.212 0.000 1.261 204 E HN 0.199 nan 8.360 nan 0.000 0.399 205 P HA 0.025 nan 4.420 nan 0.000 0.268 205 P C -0.342 176.850 177.300 -0.181 0.000 1.204 205 P CA 0.192 62.882 63.100 -0.685 0.000 0.768 205 P CB 0.788 32.285 31.700 -0.339 0.000 0.842 206 M N 2.840 122.404 119.600 -0.060 0.000 2.149 206 M HA 0.347 4.995 4.480 0.280 0.000 0.342 206 M C -0.554 175.762 176.300 0.027 0.000 1.068 206 M CA -0.733 54.569 55.300 0.003 0.000 0.991 206 M CB 1.730 34.352 32.600 0.037 0.000 1.596 206 M HN 0.035 nan 8.290 nan 0.000 0.439 207 V N 3.798 123.713 119.914 0.002 0.000 2.487 207 V HA 0.437 4.725 4.120 0.280 0.000 0.298 207 V C -0.543 175.508 176.094 -0.071 0.000 1.028 207 V CA -0.998 61.304 62.300 0.005 0.000 0.860 207 V CB 1.879 33.719 31.823 0.029 0.000 0.991 207 V HN 0.756 nan 8.190 nan 0.000 0.427 208 N N 2.661 121.331 118.700 -0.049 0.000 2.443 208 N HA 0.546 5.454 4.740 0.280 0.000 0.295 208 N C 0.905 176.324 175.510 -0.151 0.000 1.076 208 N CA -0.089 52.908 53.050 -0.088 0.000 0.919 208 N CB 2.098 40.571 38.487 -0.023 0.000 1.176 208 N HN 0.707 nan 8.380 nan 0.000 0.487 209 A N 1.336 124.011 122.820 -0.242 0.000 1.969 209 A HA 0.125 4.613 4.320 0.280 0.000 0.218 209 A C 1.275 178.913 177.584 0.091 0.000 1.169 209 A CA 1.620 53.518 52.037 -0.232 0.000 0.635 209 A CB -0.609 18.252 19.000 -0.232 0.000 0.810 209 A HN 0.639 nan 8.150 nan 0.000 0.445 210 G N -0.537 108.284 108.800 0.036 0.000 3.022 210 G HA2 0.424 4.552 3.960 0.280 0.000 0.157 210 G HA3 0.424 4.552 3.960 0.280 0.000 0.157 210 G C -0.106 174.827 174.900 0.054 0.000 1.468 210 G CA -0.609 44.524 45.100 0.056 0.000 1.058 210 G HN 0.363 nan 8.290 nan 0.000 0.581 211 K N 0.351 120.770 120.400 0.032 0.000 2.168 211 K HA 0.173 4.661 4.320 0.280 0.000 0.258 211 K C 1.416 178.026 176.600 0.017 0.000 1.010 211 K CA -0.180 56.122 56.287 0.025 0.000 0.929 211 K CB 1.395 33.904 32.500 0.014 0.000 0.998 211 K HN 0.562 nan 8.250 nan 0.000 0.479 212 K N 0.360 120.766 120.400 0.009 0.000 2.288 212 K HA -0.050 4.437 4.320 0.280 0.000 0.201 212 K C -0.252 176.345 176.600 -0.004 0.000 1.048 212 K CA 0.960 57.246 56.287 -0.001 0.000 0.956 212 K CB 0.114 32.599 32.500 -0.025 0.000 0.746 212 K HN 0.358 nan 8.250 nan 0.000 0.461 213 E N 1.746 121.943 120.200 -0.005 0.000 2.398 213 E HA 0.201 4.719 4.350 0.280 0.000 0.263 213 E C 0.068 176.673 176.600 0.008 0.000 1.046 213 E CA -0.069 56.328 56.400 -0.004 0.000 0.908 213 E CB 0.727 30.423 29.700 -0.006 0.000 0.963 213 E HN 0.433 nan 8.360 nan 0.000 0.431 214 I N -1.589 118.990 120.570 0.016 0.000 3.206 214 I HA 0.708 5.046 4.170 0.280 0.000 0.313 214 I C -0.641 175.494 176.117 0.030 0.000 1.103 214 I CA -1.368 59.951 61.300 0.032 0.000 0.985 214 I CB 2.209 40.249 38.000 0.066 0.000 1.240 214 I HN 0.197 nan 8.210 nan 0.000 0.464 215 R N 0.757 121.280 120.500 0.038 0.000 2.604 215 R HA 0.537 5.044 4.340 0.280 0.000 0.281 215 R C -1.357 174.973 176.300 0.050 0.000 1.020 215 R CA -0.710 55.411 56.100 0.034 0.000 0.899 215 R CB 2.544 32.858 30.300 0.023 0.000 1.205 215 R HN 0.671 nan 8.270 nan 0.000 0.450 216 T N 3.949 118.533 114.554 0.050 0.000 2.837 216 T HA 0.341 4.859 4.350 0.280 0.000 0.285 216 T C 0.516 175.242 174.700 0.044 0.000 0.984 216 T CA -0.655 61.484 62.100 0.065 0.000 1.049 216 T CB 0.715 69.623 68.868 0.067 0.000 0.947 216 T HN 0.160 nan 8.240 nan 0.000 0.472 217 M N 2.276 121.911 119.600 0.059 0.000 2.157 217 M HA 0.259 4.907 4.480 0.280 0.000 0.304 217 M C 1.502 177.817 176.300 0.026 0.000 1.171 217 M CA -0.095 55.232 55.300 0.046 0.000 1.157 217 M CB -0.024 32.616 32.600 0.066 0.000 1.403 217 M HN 0.565 nan 8.290 nan 0.000 0.473 218 K N 0.601 121.012 120.400 0.018 0.000 2.280 218 K HA -0.175 4.312 4.320 0.280 0.000 0.202 218 K C 0.991 177.587 176.600 -0.008 0.000 1.047 218 K CA 1.402 57.688 56.287 -0.001 0.000 0.942 218 K CB -0.264 32.238 32.500 0.003 0.000 0.739 218 K HN 0.640 nan 8.250 nan 0.000 0.457 219 D N -0.343 120.072 120.400 0.026 0.000 2.371 219 D HA -0.049 4.758 4.640 0.280 0.000 0.221 219 D C 1.188 177.447 176.300 -0.068 0.000 0.986 219 D CA 0.912 54.938 54.000 0.043 0.000 0.899 219 D CB -0.241 40.643 40.800 0.139 0.000 0.902 219 D HN 0.215 nan 8.370 nan 0.000 0.530 220 G N -0.945 107.788 108.800 -0.111 0.000 2.168 220 G HA2 -0.322 3.806 3.960 0.280 0.000 0.263 220 G HA3 -0.322 3.806 3.960 0.280 0.000 0.263 220 G C 0.518 175.192 174.900 -0.377 0.000 0.977 220 G CA 0.532 45.458 45.100 -0.291 0.000 0.659 220 G HN 0.466 nan 8.290 nan 0.000 0.533 221 W N -0.746 120.626 121.300 0.121 0.000 4.168 221 W HA 0.306 5.127 4.660 0.268 0.000 0.211 221 W C 1.177 177.817 176.519 0.202 0.000 1.002 221 W CA 0.418 57.880 57.345 0.195 0.000 1.903 221 W CB 0.106 29.707 29.460 0.235 0.000 0.828 221 W HN 0.137 nan 8.180 nan 0.000 0.876 222 T N 2.863 117.649 114.554 0.386 0.000 2.834 222 T HA 0.305 4.822 4.350 0.280 0.000 0.298 222 T C -0.141 174.656 174.700 0.161 0.000 0.966 222 T CA 0.166 62.416 62.100 0.250 0.000 1.141 222 T CB 0.982 69.959 68.868 0.180 0.000 0.905 222 T HN -0.348 nan 8.240 nan 0.000 0.535 223 V N 5.094 125.068 119.914 0.100 0.000 2.459 223 V HA 0.473 4.761 4.120 0.280 0.000 0.295 223 V C 0.183 176.293 176.094 0.027 0.000 1.029 223 V CA -0.766 61.569 62.300 0.057 0.000 0.874 223 V CB 1.587 33.413 31.823 0.005 0.000 0.985 223 V HN 0.758 nan 8.190 nan 0.000 0.438 224 K N 1.496 121.916 120.400 0.034 0.000 2.350 224 K HA 0.602 5.089 4.320 0.280 0.000 0.241 224 K C -0.149 176.461 176.600 0.017 0.000 0.994 224 K CA -0.786 55.512 56.287 0.019 0.000 0.839 224 K CB 2.127 34.640 32.500 0.022 0.000 1.244 224 K HN 0.791 nan 8.250 nan 0.000 0.443 225 T N -1.273 113.285 114.554 0.006 0.000 2.916 225 T HA 0.039 4.557 4.350 0.280 0.000 0.303 225 T C 1.090 175.795 174.700 0.009 0.000 1.025 225 T CA -0.283 61.821 62.100 0.006 0.000 1.142 225 T CB 1.088 69.954 68.868 -0.004 0.000 0.947 225 T HN 0.706 nan 8.240 nan 0.000 0.544 226 K N 1.482 121.888 120.400 0.010 0.000 2.103 226 K HA -0.182 4.306 4.320 0.280 0.000 0.207 226 K C 1.422 178.026 176.600 0.007 0.000 1.048 226 K CA 1.920 58.212 56.287 0.009 0.000 0.930 226 K CB -0.209 32.295 32.500 0.006 0.000 0.716 226 K HN 0.849 nan 8.250 nan 0.000 0.444 227 D N -0.398 120.005 120.400 0.006 0.000 2.340 227 D HA -0.048 4.759 4.640 0.280 0.000 0.220 227 D C -0.129 176.174 176.300 0.005 0.000 1.039 227 D CA 0.051 54.054 54.000 0.006 0.000 0.866 227 D CB -0.047 40.758 40.800 0.008 0.000 0.913 227 D HN 0.238 nan 8.370 nan 0.000 0.523 228 R N -0.487 120.015 120.500 0.003 0.000 3.953 228 R HA -0.169 4.339 4.340 0.280 0.000 0.340 228 R C 0.057 176.354 176.300 -0.004 0.000 1.195 228 R CA 0.860 56.961 56.100 0.001 0.000 0.929 228 R CB -2.815 27.487 30.300 0.003 0.000 1.402 228 R HN 0.480 nan 8.270 nan 0.000 0.540 229 S N 0.119 115.815 115.700 -0.007 0.000 2.600 229 S HA 0.407 5.045 4.470 0.280 0.000 0.265 229 S C 0.789 175.368 174.600 -0.035 0.000 1.325 229 S CA -0.908 57.282 58.200 -0.016 0.000 1.002 229 S CB 1.017 64.209 63.200 -0.013 0.000 0.921 229 S HN 0.265 nan 8.310 nan 0.000 0.554 230 L N 1.627 122.817 121.223 -0.055 0.000 2.467 230 L HA 0.372 4.879 4.340 0.280 0.000 0.270 230 L C 0.727 177.534 176.870 -0.105 0.000 1.205 230 L CA -0.096 54.698 54.840 -0.076 0.000 0.828 230 L CB 0.868 42.872 42.059 -0.092 0.000 1.101 230 L HN 0.819 nan 8.230 nan 0.000 0.479 231 S N 0.915 116.559 115.700 -0.093 0.000 2.541 231 S HA 0.844 5.481 4.470 0.280 0.000 0.280 231 S C -1.015 173.526 174.600 -0.098 0.000 1.112 231 S CA -0.366 57.775 58.200 -0.098 0.000 0.925 231 S CB 1.738 64.900 63.200 -0.064 0.000 1.067 231 S HN 0.738 nan 8.310 nan 0.000 0.479 232 A N 2.894 125.653 122.820 -0.101 0.000 2.469 232 A HA 0.887 5.374 4.320 0.280 0.000 0.299 232 A C -1.058 176.486 177.584 -0.067 0.000 1.098 232 A CA -0.632 51.350 52.037 -0.093 0.000 0.737 232 A CB 1.957 20.913 19.000 -0.073 0.000 1.312 232 A HN 0.779 nan 8.150 nan 0.000 0.414 233 Q N 0.074 119.808 119.800 -0.111 0.000 2.353 233 Q HA 0.632 5.139 4.340 0.280 0.000 0.275 233 Q C -2.334 173.562 176.000 -0.172 0.000 1.029 233 Q CA -0.444 55.314 55.803 -0.075 0.000 0.848 233 Q CB 1.903 30.594 28.738 -0.078 0.000 1.390 233 Q HN 0.723 nan 8.270 nan 0.000 0.401 234 Y N 0.424 120.665 120.300 -0.099 0.000 2.545 234 Y HA 0.511 5.227 4.550 0.277 0.000 0.348 234 Y C -0.693 175.139 175.900 -0.112 0.000 1.002 234 Y CA -0.720 57.303 58.100 -0.129 0.000 1.039 234 Y CB 2.460 40.820 38.460 -0.166 0.000 1.271 234 Y HN 0.622 nan 8.280 nan 0.000 0.467 235 E N 1.652 121.856 120.200 0.007 0.000 2.308 235 E HA 0.407 4.924 4.350 0.280 0.000 0.275 235 E C -1.910 174.614 176.600 -0.125 0.000 0.890 235 E CA -0.670 55.733 56.400 0.005 0.000 0.754 235 E CB 1.341 31.075 29.700 0.058 0.000 1.207 235 E HN 0.687 nan 8.360 nan 0.000 0.426 236 H N 1.311 120.445 119.070 0.107 0.000 2.821 236 H HA 0.375 5.096 4.556 0.277 0.000 0.373 236 H C -0.863 174.474 175.328 0.014 0.000 1.165 236 H CA -0.514 55.571 56.048 0.062 0.000 1.154 236 H CB 2.336 32.129 29.762 0.051 0.000 1.765 236 H HN 0.408 nan 8.280 nan 0.000 0.549 237 T N 3.909 118.550 114.554 0.145 0.000 2.837 237 T HA 0.517 5.034 4.350 0.280 0.000 0.285 237 T C 0.719 175.374 174.700 -0.074 0.000 0.984 237 T CA -0.590 61.516 62.100 0.011 0.000 1.049 237 T CB 0.306 69.191 68.868 0.028 0.000 0.947 237 T HN 0.475 nan 8.240 nan 0.000 0.472 238 I N -0.169 120.276 120.570 -0.209 0.000 3.042 238 I HA 0.891 5.229 4.170 0.280 0.000 0.310 238 I C -1.174 174.759 176.117 -0.306 0.000 1.117 238 I CA -1.329 59.805 61.300 -0.277 0.000 1.003 238 I CB 2.115 39.901 38.000 -0.357 0.000 1.228 238 I HN 0.380 nan 8.210 nan 0.000 0.443 239 V N 4.493 124.272 119.914 -0.225 0.000 2.555 239 V HA 0.486 4.773 4.120 0.280 0.000 0.302 239 V C -0.243 175.764 176.094 -0.145 0.000 1.038 239 V CA -0.538 61.662 62.300 -0.167 0.000 0.887 239 V CB 2.018 33.783 31.823 -0.098 0.000 0.991 239 V HN 0.613 nan 8.190 nan 0.000 0.434 240 V N 6.604 126.463 119.914 -0.091 0.000 2.555 240 V HA 0.366 4.654 4.120 0.280 0.000 0.286 240 V C 0.837 176.926 176.094 -0.010 0.000 1.044 240 V CA 0.520 62.808 62.300 -0.019 0.000 1.026 240 V CB 1.011 32.875 31.823 0.069 0.000 0.981 240 V HN 1.091 nan 8.190 nan 0.000 0.480 241 T N 0.111 114.661 114.554 -0.006 0.000 2.922 241 T HA 0.328 4.846 4.350 0.280 0.000 0.281 241 T C 0.646 175.352 174.700 0.011 0.000 1.005 241 T CA -0.690 61.407 62.100 -0.006 0.000 0.982 241 T CB 1.339 70.195 68.868 -0.020 0.000 1.158 241 T HN 0.465 nan 8.240 nan 0.000 0.566 242 D N 1.020 121.424 120.400 0.007 0.000 2.263 242 D HA -0.044 4.764 4.640 0.280 0.000 0.208 242 D C 1.093 177.408 176.300 0.025 0.000 0.971 242 D CA 1.317 55.325 54.000 0.013 0.000 0.867 242 D CB -0.158 40.645 40.800 0.006 0.000 0.929 242 D HN 0.762 nan 8.370 nan 0.000 0.492 243 N N -1.226 117.492 118.700 0.030 0.000 2.305 243 N HA 0.278 5.186 4.740 0.280 0.000 0.248 243 N C 0.572 176.153 175.510 0.118 0.000 1.290 243 N CA 0.087 53.173 53.050 0.059 0.000 0.873 243 N CB 0.956 39.466 38.487 0.038 0.000 1.261 243 N HN 0.106 nan 8.380 nan 0.000 0.504 244 G N -0.479 108.383 108.800 0.104 0.000 2.601 244 G HA2 0.327 4.455 3.960 0.280 0.000 0.080 244 G HA3 0.327 4.455 3.960 0.280 0.000 0.080 244 G C -1.578 173.360 174.900 0.063 0.000 1.046 244 G CA -0.039 45.161 45.100 0.167 0.000 1.143 244 G HN 0.853 nan 8.290 nan 0.000 0.507 245 C N -1.097 118.208 119.300 0.009 0.000 3.291 245 C HA 0.909 5.536 4.460 0.280 0.000 0.316 245 C C -0.944 173.995 174.990 -0.085 0.000 1.391 245 C CA -0.616 58.373 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 1.099 nan 8.230 nan 0.000 0.461 246 E N 0.710 120.844 120.200 -0.109 0.000 2.224 246 E HA 0.652 5.170 4.350 0.280 0.000 0.265 246 E C -1.345 175.165 176.600 -0.149 0.000 0.878 246 E CA -0.584 55.744 56.400 -0.121 0.000 0.759 246 E CB 1.398 31.038 29.700 -0.100 0.000 1.164 246 E HN 0.694 nan 8.360 nan 0.000 0.414 247 I N 5.913 126.378 120.570 -0.176 0.000 2.371 247 I HA 0.079 4.417 4.170 0.280 0.000 0.290 247 I C 0.968 176.980 176.117 -0.174 0.000 1.028 247 I CA -0.130 61.037 61.300 -0.221 0.000 1.345 247 I CB 0.939 38.731 38.000 -0.348 0.000 1.407 247 I HN 0.644 nan 8.210 nan 0.000 0.501 248 L N 4.478 125.623 121.223 -0.129 0.000 2.554 248 L HA 0.053 4.561 4.340 0.280 0.000 0.225 248 L C 1.327 178.176 176.870 -0.034 0.000 1.104 248 L CA 0.470 55.266 54.840 -0.074 0.000 0.866 248 L CB -0.285 41.743 42.059 -0.053 0.000 1.047 248 L HN 0.746 nan 8.230 nan 0.000 0.468 249 T N -2.776 111.766 114.554 -0.021 0.000 3.266 249 T HA 0.275 4.793 4.350 0.280 0.000 0.278 249 T C 0.021 174.780 174.700 0.098 0.000 1.010 249 T CA -0.345 61.813 62.100 0.097 0.000 0.909 249 T CB -0.020 68.996 68.868 0.246 0.000 1.122 249 T HN -0.095 nan 8.240 nan 0.000 0.536 250 L N 2.642 123.817 121.223 -0.079 0.000 2.456 250 L HA 0.403 4.910 4.340 0.280 0.000 0.272 250 L C 0.353 177.256 176.870 0.055 0.000 1.189 250 L CA 0.236 55.033 54.840 -0.072 0.000 0.846 250 L CB 0.412 42.380 42.059 -0.151 0.000 1.111 250 L HN 0.247 nan 8.230 nan 0.000 0.475 251 R N 2.991 123.558 120.500 0.111 0.000 2.758 251 R HA 0.281 4.789 4.340 0.280 0.000 0.265 251 R C 0.712 177.049 176.300 0.061 0.000 1.016 251 R CA -0.869 55.286 56.100 0.092 0.000 1.040 251 R CB 0.977 31.346 30.300 0.114 0.000 1.152 251 R HN 0.550 nan 8.270 nan 0.000 0.503 252 K N 0.999 121.429 120.400 0.049 0.000 2.152 252 K HA -0.180 4.308 4.320 0.280 0.000 0.206 252 K C 0.866 177.492 176.600 0.043 0.000 1.048 252 K CA 2.158 58.467 56.287 0.036 0.000 0.933 252 K CB 0.049 32.568 32.500 0.031 0.000 0.721 252 K HN 0.612 nan 8.250 nan 0.000 0.447 253 D N -0.063 120.371 120.400 0.056 0.000 2.340 253 D HA -0.064 4.743 4.640 0.280 0.000 0.220 253 D C -0.100 176.252 176.300 0.086 0.000 1.039 253 D CA 0.110 54.145 54.000 0.057 0.000 0.866 253 D CB -0.260 40.566 40.800 0.044 0.000 0.913 253 D HN 0.052 nan 8.370 nan 0.000 0.523 254 D N 0.451 120.921 120.400 0.117 0.000 2.400 254 D HA 0.041 4.849 4.640 0.280 0.000 0.238 254 D C 0.819 177.189 176.300 0.117 0.000 1.157 254 D CA 0.832 54.944 54.000 0.186 0.000 0.889 254 D CB 1.276 42.179 40.800 0.173 0.000 1.199 254 D HN 0.237 nan 8.370 nan 0.000 0.436 255 T N -1.036 113.624 114.554 0.176 0.000 3.296 255 T HA 0.362 4.879 4.350 0.280 0.000 0.285 255 T C 0.389 175.067 174.700 -0.036 0.000 1.014 255 T CA -0.461 61.693 62.100 0.091 0.000 0.920 255 T CB -0.144 68.810 68.868 0.144 0.000 1.143 255 T HN 0.287 nan 8.240 nan 0.000 0.522 256 I N 2.331 122.748 120.570 -0.255 0.000 2.569 256 I HA 0.546 4.884 4.170 0.280 0.000 0.296 256 I C -2.414 173.541 176.117 -0.271 0.000 1.028 256 I CA -2.951 58.104 61.300 -0.408 0.000 1.082 256 I CB 2.389 39.833 38.000 -0.926 0.000 1.264 256 I HN -0.057 nan 8.210 nan 0.000 0.429 257 P HA 0.146 nan 4.420 nan 0.000 0.272 257 P C 0.017 177.203 177.300 -0.190 0.000 1.223 257 P CA -0.214 62.786 63.100 -0.167 0.000 0.784 257 P CB 0.960 32.576 31.700 -0.140 0.000 0.923 258 A N 3.229 125.954 122.820 -0.158 0.000 1.902 258 A HA -0.051 4.437 4.320 0.280 0.000 0.217 258 A C 1.155 178.648 177.584 -0.151 0.000 1.181 258 A CA 1.117 53.056 52.037 -0.163 0.000 0.623 258 A CB -0.731 18.194 19.000 -0.126 0.000 0.818 258 A HN 0.565 nan 8.150 nan 0.000 0.443 259 I N 0.619 121.111 120.570 -0.130 0.000 2.339 259 I HA 0.336 4.674 4.170 0.280 0.000 0.290 259 I C -1.087 174.947 176.117 -0.138 0.000 0.994 259 I CA -0.252 60.976 61.300 -0.120 0.000 1.191 259 I CB 1.513 39.455 38.000 -0.096 0.000 1.343 259 I HN 0.111 nan 8.210 nan 0.000 0.458 260 I N 5.477 125.959 120.570 -0.148 0.000 2.355 260 I HA 0.254 4.592 4.170 0.280 0.000 0.288 260 I C 0.058 176.031 176.117 -0.239 0.000 0.999 260 I CA -0.177 61.000 61.300 -0.205 0.000 1.163 260 I CB 1.750 39.639 38.000 -0.184 0.000 1.316 260 I HN 0.469 nan 8.210 nan 0.000 0.454 261 S N 4.953 120.473 115.700 -0.300 0.000 2.482 261 S HA 0.425 5.062 4.470 0.280 0.000 0.303 261 S C 0.238 174.593 174.600 -0.408 0.000 1.091 261 S CA -0.559 57.495 58.200 -0.244 0.000 1.057 261 S CB 0.772 63.894 63.200 -0.130 0.000 1.031 261 S HN 0.601 nan 8.310 nan 0.000 0.485 262 H N 2.311 121.367 119.070 -0.024 0.000 2.542 262 H HA 0.288 5.011 4.556 0.278 0.000 0.283 262 H C -0.571 174.748 175.328 -0.014 0.000 1.059 262 H CA -0.303 55.734 56.048 -0.018 0.000 1.162 262 H CB 0.213 29.966 29.762 -0.014 0.000 1.539 262 H HN 0.544 nan 8.280 nan 0.000 0.543 263 D N 1.252 121.676 120.400 0.040 0.000 2.312 263 D HA 0.089 4.896 4.640 0.280 0.000 0.248 263 D C 0.921 177.226 176.300 0.007 0.000 1.086 263 D CA -0.128 53.887 54.000 0.025 0.000 0.948 263 D CB 1.574 42.379 40.800 0.008 0.000 1.162 263 D HN 0.094 nan 8.370 nan 0.000 0.446 264 E N 0.000 120.205 120.200 0.009 0.000 2.725 264 E HA 0.000 4.518 4.350 0.280 0.000 0.291 264 E CA 0.000 56.401 56.400 0.001 0.000 0.976 264 E CB 0.000 29.703 29.700 0.005 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440