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 2gg9_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 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 I N 1.432 122.019 120.570 0.028 0.000 2.588 3 I HA 0.149 4.512 4.170 0.321 0.000 0.283 3 I C 1.315 177.464 176.117 0.055 0.000 1.119 3 I CA 0.025 61.349 61.300 0.041 0.000 1.419 3 I CB 1.542 39.563 38.000 0.035 0.000 1.394 3 I HN 0.466 nan 8.210 nan 0.000 0.562 4 S N 7.087 122.830 115.700 0.070 0.000 2.546 4 S HA 0.154 4.817 4.470 0.321 0.000 0.290 4 S C -0.220 174.431 174.600 0.086 0.000 1.290 4 S CA -0.443 57.806 58.200 0.081 0.000 1.069 4 S CB -0.025 63.234 63.200 0.099 0.000 0.846 4 S HN 0.325 nan 8.310 nan 0.000 0.495 5 I N 4.829 125.444 120.570 0.075 0.000 2.355 5 I HA 0.364 4.727 4.170 0.321 0.000 0.288 5 I C 0.099 176.258 176.117 0.069 0.000 0.999 5 I CA -0.843 60.498 61.300 0.068 0.000 1.163 5 I CB 1.134 39.164 38.000 0.050 0.000 1.316 5 I HN 0.563 nan 8.210 nan 0.000 0.454 6 K N 3.861 124.302 120.400 0.068 0.000 2.270 6 K HA 0.279 4.792 4.320 0.321 0.000 0.276 6 K C 0.681 177.294 176.600 0.021 0.000 1.023 6 K CA -0.194 56.127 56.287 0.057 0.000 0.955 6 K CB 0.597 33.119 32.500 0.038 0.000 0.975 6 K HN 0.750 nan 8.250 nan 0.000 0.471 7 T N -0.118 114.445 114.554 0.015 0.000 2.828 7 T HA 0.185 4.727 4.350 0.321 0.000 0.290 7 T C -1.694 172.984 174.700 -0.037 0.000 1.019 7 T CA -1.576 60.521 62.100 -0.004 0.000 1.031 7 T CB 0.760 69.632 68.868 0.006 0.000 1.001 7 T HN 0.260 nan 8.240 nan 0.000 0.531 8 P HA -0.093 nan 4.420 nan 0.000 0.216 8 P C 1.562 178.817 177.300 -0.074 0.000 1.150 8 P CA 0.962 64.032 63.100 -0.049 0.000 0.843 8 P CB 0.081 31.761 31.700 -0.033 0.000 0.787 9 E N -0.475 119.686 120.200 -0.066 0.000 2.072 9 E HA -0.188 4.355 4.350 0.321 0.000 0.191 9 E C 1.488 177.986 176.600 -0.170 0.000 0.985 9 E CA 1.178 57.528 56.400 -0.083 0.000 0.801 9 E CB -0.369 29.306 29.700 -0.041 0.000 0.750 9 E HN 0.215 nan 8.360 nan 0.000 0.452 10 D N 0.493 120.776 120.400 -0.195 0.000 2.123 10 D HA -0.160 4.673 4.640 0.321 0.000 0.196 10 D C 2.031 178.020 176.300 -0.517 0.000 0.992 10 D CA 0.853 54.575 54.000 -0.463 0.000 0.833 10 D CB -0.266 40.398 40.800 -0.227 0.000 0.954 10 D HN 0.284 nan 8.370 nan 0.000 0.455 11 I N 0.631 121.044 120.570 -0.260 0.000 2.315 11 I HA -0.225 4.137 4.170 0.321 0.000 0.248 11 I C 2.363 178.364 176.117 -0.194 0.000 1.117 11 I CA 0.849 62.031 61.300 -0.197 0.000 1.404 11 I CB -0.079 37.855 38.000 -0.112 0.000 1.071 11 I HN -0.108 nan 8.210 nan 0.000 0.419 12 E N 1.707 121.802 120.200 -0.175 0.000 2.077 12 E HA -0.213 4.330 4.350 0.321 0.000 0.193 12 E C 2.022 178.524 176.600 -0.164 0.000 0.989 12 E CA 1.584 57.902 56.400 -0.136 0.000 0.800 12 E CB -0.043 29.596 29.700 -0.101 0.000 0.746 12 E HN 0.298 nan 8.360 nan 0.000 0.452 13 K N -0.503 119.738 120.400 -0.266 0.000 2.147 13 K HA -0.078 4.435 4.320 0.321 0.000 0.205 13 K C 2.048 178.513 176.600 -0.226 0.000 1.049 13 K CA 1.299 57.426 56.287 -0.267 0.000 0.936 13 K CB -0.112 32.142 32.500 -0.411 0.000 0.722 13 K HN 0.225 nan 8.250 nan 0.000 0.446 14 M N 0.535 119.952 119.600 -0.305 0.000 2.175 14 M HA -0.098 4.575 4.480 0.321 0.000 0.264 14 M C 1.926 178.187 176.300 -0.065 0.000 1.063 14 M CA 1.475 56.701 55.300 -0.124 0.000 1.119 14 M CB -0.686 31.842 32.600 -0.119 0.000 1.377 14 M HN 0.114 nan 8.290 nan 0.000 0.415 15 R N -0.465 119.983 120.500 -0.086 0.000 2.091 15 R HA -0.109 4.423 4.340 0.321 0.000 0.238 15 R C 2.254 178.534 176.300 -0.033 0.000 1.136 15 R CA 1.278 57.344 56.100 -0.056 0.000 0.959 15 R CB -0.595 29.667 30.300 -0.062 0.000 0.856 15 R HN 0.213 nan 8.270 nan 0.000 0.437 16 V N 0.880 120.772 119.914 -0.037 0.000 2.307 16 V HA -0.230 4.083 4.120 0.321 0.000 0.245 16 V C 2.443 178.538 176.094 0.002 0.000 1.045 16 V CA 2.018 64.308 62.300 -0.016 0.000 1.024 16 V CB -0.677 31.135 31.823 -0.018 0.000 0.651 16 V HN 0.411 nan 8.190 nan 0.000 0.449 17 A N 0.337 123.164 122.820 0.010 0.000 1.930 17 A HA -0.045 4.468 4.320 0.321 0.000 0.217 17 A C 2.385 179.986 177.584 0.028 0.000 1.175 17 A CA 1.811 53.862 52.037 0.023 0.000 0.627 17 A CB -1.119 17.914 19.000 0.054 0.000 0.815 17 A HN 0.530 nan 8.150 nan 0.000 0.443 18 G N -0.605 108.212 108.800 0.029 0.000 2.402 18 G HA2 -0.237 3.916 3.960 0.321 0.000 0.216 18 G HA3 -0.237 3.916 3.960 0.321 0.000 0.216 18 G C 1.735 176.662 174.900 0.044 0.000 1.162 18 G CA 0.937 46.060 45.100 0.039 0.000 0.777 18 G HN 0.538 nan 8.290 nan 0.000 0.539 19 R N 0.027 120.544 120.500 0.029 0.000 2.081 19 R HA 0.038 4.571 4.340 0.321 0.000 0.235 19 R C 2.542 178.876 176.300 0.057 0.000 1.131 19 R CA 1.037 57.159 56.100 0.038 0.000 0.960 19 R CB -0.370 29.943 30.300 0.023 0.000 0.856 19 R HN 0.395 nan 8.270 nan 0.000 0.436 20 L N 0.283 121.534 121.223 0.047 0.000 2.017 20 L HA -0.158 4.375 4.340 0.321 0.000 0.208 20 L C 2.776 179.696 176.870 0.083 0.000 1.073 20 L CA 1.430 56.304 54.840 0.058 0.000 0.745 20 L CB -0.622 41.449 42.059 0.020 0.000 0.894 20 L HN 0.313 nan 8.230 nan 0.000 0.432 21 A N 0.036 122.896 122.820 0.066 0.000 1.902 21 A HA -0.186 4.327 4.320 0.321 0.000 0.217 21 A C 2.543 180.188 177.584 0.101 0.000 1.181 21 A CA 1.777 53.860 52.037 0.076 0.000 0.623 21 A CB -0.741 18.298 19.000 0.064 0.000 0.818 21 A HN 0.412 nan 8.150 nan 0.000 0.443 22 A N -0.207 122.676 122.820 0.105 0.000 1.908 22 A HA -0.206 4.306 4.320 0.321 0.000 0.218 22 A C 1.908 179.561 177.584 0.115 0.000 1.181 22 A CA 1.742 53.849 52.037 0.117 0.000 0.627 22 A CB -0.562 18.506 19.000 0.113 0.000 0.818 22 A HN 0.649 nan 8.150 nan 0.000 0.445 23 E N -0.409 119.866 120.200 0.123 0.000 2.204 23 E HA -0.091 4.452 4.350 0.321 0.000 0.194 23 E C 1.922 178.609 176.600 0.145 0.000 0.989 23 E CA 1.000 57.488 56.400 0.146 0.000 0.824 23 E CB -0.216 29.596 29.700 0.187 0.000 0.756 23 E HN 0.439 nan 8.360 nan 0.000 0.477 24 V N 1.437 121.453 119.914 0.169 0.000 2.295 24 V HA -0.271 4.042 4.120 0.321 0.000 0.246 24 V C 2.271 178.399 176.094 0.056 0.000 1.049 24 V CA 1.512 63.879 62.300 0.111 0.000 1.024 24 V CB -0.436 31.471 31.823 0.140 0.000 0.648 24 V HN 0.292 nan 8.190 nan 0.000 0.447 25 L N -0.423 120.869 121.223 0.114 0.000 2.093 25 L HA -0.166 4.367 4.340 0.321 0.000 0.208 25 L C 2.605 179.588 176.870 0.188 0.000 1.085 25 L CA 1.547 56.499 54.840 0.187 0.000 0.755 25 L CB -0.630 41.535 42.059 0.177 0.000 0.904 25 L HN 0.406 nan 8.230 nan 0.000 0.435 26 E N -0.301 119.967 120.200 0.114 0.000 2.072 26 E HA -0.248 4.295 4.350 0.321 0.000 0.191 26 E C 2.209 178.836 176.600 0.045 0.000 0.985 26 E CA 1.095 57.550 56.400 0.090 0.000 0.801 26 E CB -0.135 29.607 29.700 0.071 0.000 0.750 26 E HN 0.372 nan 8.360 nan 0.000 0.452 27 M N 0.958 120.533 119.600 -0.043 0.000 2.132 27 M HA -0.125 4.548 4.480 0.321 0.000 0.263 27 M C 2.161 178.456 176.300 -0.008 0.000 1.065 27 M CA 1.261 56.471 55.300 -0.150 0.000 1.122 27 M CB -0.228 32.018 32.600 -0.590 0.000 1.365 27 M HN 0.115 nan 8.290 nan 0.000 0.411 28 I N 1.100 121.673 120.570 0.005 0.000 2.761 28 I HA -0.150 4.213 4.170 0.321 0.000 0.261 28 I C 2.259 178.416 176.117 0.066 0.000 1.198 28 I CA 0.971 62.302 61.300 0.052 0.000 1.482 28 I CB -0.600 37.354 38.000 -0.077 0.000 1.100 28 I HN 0.339 nan 8.210 nan 0.000 0.445 29 E N 1.741 121.988 120.200 0.078 0.000 2.065 29 E HA -0.216 4.327 4.350 0.321 0.000 0.201 29 E C -0.664 175.927 176.600 -0.015 0.000 1.016 29 E CA 2.198 58.656 56.400 0.096 0.000 0.818 29 E CB -1.399 28.450 29.700 0.249 0.000 0.749 29 E HN 0.342 nan 8.360 nan 0.000 0.453 30 P HA -0.117 nan 4.420 nan 0.000 0.230 30 P C 0.705 177.812 177.300 -0.322 0.000 1.158 30 P CA 1.069 64.032 63.100 -0.227 0.000 0.769 30 P CB -0.410 31.082 31.700 -0.347 0.000 0.807 31 Y N -0.863 119.374 120.300 -0.106 0.000 2.500 31 Y HA 0.067 4.810 4.550 0.321 0.000 0.270 31 Y C 1.383 177.197 175.900 -0.143 0.000 1.134 31 Y CA -0.025 58.007 58.100 -0.114 0.000 1.293 31 Y CB -0.248 38.138 38.460 -0.123 0.000 1.063 31 Y HN -0.325 nan 8.280 nan 0.000 0.534 32 V N 3.402 123.269 119.914 -0.078 0.000 2.313 32 V HA 0.164 4.477 4.120 0.321 0.000 0.252 32 V C -0.108 175.939 176.094 -0.079 0.000 1.112 32 V CA -0.093 62.106 62.300 -0.169 0.000 0.984 32 V CB -0.607 30.943 31.823 -0.455 0.000 1.157 32 V HN 0.081 nan 8.190 nan 0.000 0.493 33 K N 4.344 124.717 120.400 -0.046 0.000 2.536 33 K HA 0.523 5.036 4.320 0.321 0.000 0.269 33 K C -3.048 173.542 176.600 -0.016 0.000 0.965 33 K CA -2.292 53.981 56.287 -0.024 0.000 0.860 33 K CB 2.091 34.576 32.500 -0.025 0.000 1.423 33 K HN 0.050 nan 8.250 nan 0.000 0.438 34 P HA 0.033 nan 4.420 nan 0.000 0.264 34 P C 0.706 178.002 177.300 -0.006 0.000 1.183 34 P CA 1.113 64.209 63.100 -0.006 0.000 0.763 34 P CB 0.309 32.008 31.700 -0.002 0.000 0.807 35 G N 1.261 110.057 108.800 -0.006 0.000 2.234 35 G HA2 -0.233 3.920 3.960 0.321 0.000 0.235 35 G HA3 -0.233 3.920 3.960 0.321 0.000 0.235 35 G C 0.189 175.085 174.900 -0.006 0.000 0.997 35 G CA -0.022 45.075 45.100 -0.005 0.000 0.623 35 G HN 0.671 nan 8.290 nan 0.000 0.514 36 V N 2.390 122.299 119.914 -0.008 0.000 2.775 36 V HA 0.608 4.921 4.120 0.321 0.000 0.299 36 V C 1.124 177.207 176.094 -0.018 0.000 1.062 36 V CA 0.631 62.926 62.300 -0.008 0.000 1.063 36 V CB 1.530 33.350 31.823 -0.004 0.000 0.994 36 V HN 1.323 nan 8.190 nan 0.000 0.483 37 S N 3.118 118.805 115.700 -0.021 0.000 2.610 37 S HA 0.215 4.878 4.470 0.321 0.000 0.273 37 S C 1.220 175.799 174.600 -0.036 0.000 1.274 37 S CA 0.128 58.313 58.200 -0.025 0.000 1.023 37 S CB 1.420 64.606 63.200 -0.023 0.000 0.962 37 S HN 1.085 nan 8.310 nan 0.000 0.523 38 T N -0.326 114.208 114.554 -0.033 0.000 2.915 38 T HA 0.057 4.599 4.350 0.321 0.000 0.269 38 T C 1.974 176.649 174.700 -0.043 0.000 1.071 38 T CA 1.022 63.099 62.100 -0.039 0.000 1.132 38 T CB -1.243 67.611 68.868 -0.024 0.000 0.878 38 T HN 0.834 nan 8.240 nan 0.000 0.479 39 G N 1.307 110.084 108.800 -0.039 0.000 2.440 39 G HA2 -0.242 3.911 3.960 0.321 0.000 0.218 39 G HA3 -0.242 3.911 3.960 0.321 0.000 0.218 39 G C 1.428 176.295 174.900 -0.056 0.000 1.154 39 G CA 0.983 46.056 45.100 -0.045 0.000 0.767 39 G HN 0.667 nan 8.290 nan 0.000 0.552 40 E N 0.025 120.190 120.200 -0.057 0.000 2.072 40 E HA -0.047 4.496 4.350 0.321 0.000 0.191 40 E C 2.526 179.059 176.600 -0.111 0.000 0.985 40 E CA 0.561 56.916 56.400 -0.075 0.000 0.801 40 E CB -0.243 29.421 29.700 -0.060 0.000 0.750 40 E HN 0.449 nan 8.360 nan 0.000 0.452 41 L N 0.665 121.824 121.223 -0.106 0.000 2.042 41 L HA -0.210 4.322 4.340 0.321 0.000 0.210 41 L C 2.398 179.195 176.870 -0.122 0.000 1.076 41 L CA 1.808 56.565 54.840 -0.138 0.000 0.749 41 L CB -0.515 41.471 42.059 -0.121 0.000 0.893 41 L HN 0.293 nan 8.230 nan 0.000 0.432 42 D N -0.147 120.204 120.400 -0.081 0.000 2.117 42 D HA -0.182 4.650 4.640 0.321 0.000 0.197 42 D C 2.330 178.592 176.300 -0.064 0.000 0.987 42 D CA 1.113 55.079 54.000 -0.056 0.000 0.829 42 D CB 0.147 40.925 40.800 -0.037 0.000 0.961 42 D HN 0.095 nan 8.370 nan 0.000 0.460 43 R N -0.178 120.276 120.500 -0.077 0.000 2.081 43 R HA -0.057 4.476 4.340 0.321 0.000 0.235 43 R C 2.504 178.747 176.300 -0.095 0.000 1.131 43 R CA 1.185 57.240 56.100 -0.075 0.000 0.960 43 R CB -0.334 29.922 30.300 -0.073 0.000 0.856 43 R HN 0.357 nan 8.270 nan 0.000 0.436 44 I N 0.085 120.562 120.570 -0.155 0.000 2.179 44 I HA -0.366 3.996 4.170 0.321 0.000 0.242 44 I C 2.448 178.488 176.117 -0.129 0.000 1.088 44 I CA 1.107 62.273 61.300 -0.224 0.000 1.357 44 I CB -0.354 37.364 38.000 -0.471 0.000 1.051 44 I HN 0.257 nan 8.210 nan 0.000 0.409 45 C N 0.205 119.444 119.300 -0.101 0.000 2.432 45 C HA -0.166 4.486 4.460 0.321 0.000 0.277 45 C C 2.729 177.737 174.990 0.030 0.000 1.249 45 C CA 1.130 60.137 59.018 -0.019 0.000 1.725 45 C CB -1.451 26.277 27.740 -0.020 0.000 2.028 45 C HN 0.569 nan 8.230 nan 0.000 0.477 46 N N 0.751 119.448 118.700 -0.006 0.000 2.142 46 N HA -0.151 4.782 4.740 0.321 0.000 0.186 46 N C 1.094 176.597 175.510 -0.011 0.000 1.023 46 N CA 1.460 54.506 53.050 -0.007 0.000 0.852 46 N CB -0.264 38.211 38.487 -0.019 0.000 0.998 46 N HN 0.446 nan 8.380 nan 0.000 0.424 47 D N -0.131 120.261 120.400 -0.013 0.000 2.123 47 D HA -0.175 4.657 4.640 0.321 0.000 0.196 47 D C 1.605 177.906 176.300 0.001 0.000 0.992 47 D CA 0.860 54.850 54.000 -0.017 0.000 0.833 47 D CB -0.502 40.286 40.800 -0.020 0.000 0.954 47 D HN 0.385 nan 8.370 nan 0.000 0.455 48 Y N 1.105 121.349 120.300 -0.093 0.000 2.163 48 Y HA -0.120 4.621 4.550 0.319 0.000 0.288 48 Y C 2.237 178.080 175.900 -0.096 0.000 1.136 48 Y CA 1.135 59.183 58.100 -0.087 0.000 1.147 48 Y CB -0.402 38.017 38.460 -0.068 0.000 0.987 48 Y HN -0.098 nan 8.280 nan 0.000 0.509 49 I N -1.169 119.378 120.570 -0.039 0.000 2.127 49 I HA -0.352 4.010 4.170 0.321 0.000 0.241 49 I C 2.185 178.192 176.117 -0.183 0.000 1.075 49 I CA 1.620 62.853 61.300 -0.112 0.000 1.334 49 I CB -0.581 37.402 38.000 -0.028 0.000 1.040 49 I HN 0.086 nan 8.210 nan 0.000 0.405 50 V N 0.792 120.620 119.914 -0.143 0.000 2.346 50 V HA -0.166 4.147 4.120 0.321 0.000 0.244 50 V C 1.920 177.859 176.094 -0.259 0.000 1.037 50 V CA 1.791 64.005 62.300 -0.144 0.000 1.029 50 V CB -0.649 31.125 31.823 -0.081 0.000 0.663 50 V HN 0.421 nan 8.190 nan 0.000 0.454 51 N N -0.414 118.126 118.700 -0.266 0.000 2.395 51 N HA -0.021 4.911 4.740 0.321 0.000 0.175 51 N C 1.707 176.900 175.510 -0.529 0.000 1.029 51 N CA 0.802 53.663 53.050 -0.315 0.000 0.897 51 N CB 0.192 38.590 38.487 -0.149 0.000 0.991 51 N HN 0.588 nan 8.380 nan 0.000 0.441 52 E N 0.399 120.279 120.200 -0.532 0.000 2.206 52 E HA 0.107 4.649 4.350 0.321 0.000 0.195 52 E C 1.339 177.594 176.600 -0.574 0.000 0.935 52 E CA 0.223 56.299 56.400 -0.540 0.000 0.875 52 E CB 0.105 29.478 29.700 -0.545 0.000 0.841 52 E HN 0.295 nan 8.360 nan 0.000 0.477 53 Q N 0.129 119.577 119.800 -0.587 0.000 2.389 53 Q HA -0.004 4.528 4.340 0.321 0.000 0.204 53 Q C -0.393 175.513 176.000 -0.157 0.000 0.944 53 Q CA 0.284 55.884 55.803 -0.339 0.000 0.908 53 Q CB 0.271 28.832 28.738 -0.295 0.000 1.002 53 Q HN 0.328 nan 8.270 nan 0.000 0.493 54 H N -1.185 117.804 119.070 -0.134 0.000 2.692 54 H HA -0.160 4.588 4.556 0.321 0.000 0.316 54 H C -0.327 174.953 175.328 -0.079 0.000 1.176 54 H CA 0.762 56.756 56.048 -0.089 0.000 1.142 54 H CB -1.634 28.085 29.762 -0.071 0.000 1.475 54 H HN 0.399 nan 8.280 nan 0.000 0.423 55 A N -0.070 122.723 122.820 -0.045 0.000 2.443 55 A HA 0.889 5.401 4.320 0.321 0.000 0.278 55 A C 0.231 177.776 177.584 -0.066 0.000 1.252 55 A CA -0.056 51.950 52.037 -0.053 0.000 0.816 55 A CB 2.102 21.061 19.000 -0.069 0.000 1.369 55 A HN 0.553 nan 8.150 nan 0.000 0.446 56 V N -2.178 117.687 119.914 -0.082 0.000 2.925 56 V HA 0.794 5.106 4.120 0.321 0.000 0.311 56 V C 0.009 176.043 176.094 -0.100 0.000 1.104 56 V CA -0.203 62.051 62.300 -0.077 0.000 0.954 56 V CB 1.292 33.076 31.823 -0.064 0.000 1.022 56 V HN 1.363 nan 8.190 nan 0.000 0.427 57 S N 2.529 118.187 115.700 -0.069 0.000 2.516 57 S HA 0.514 5.176 4.470 0.321 0.000 0.282 57 S C 1.342 175.881 174.600 -0.102 0.000 1.286 57 S CA 0.171 58.327 58.200 -0.073 0.000 1.066 57 S CB 0.956 64.146 63.200 -0.017 0.000 0.884 57 S HN 1.821 nan 8.310 nan 0.000 0.491 58 A N 4.054 126.744 122.820 -0.217 0.000 2.066 58 A HA 0.036 4.549 4.320 0.321 0.000 0.218 58 A C 2.079 179.609 177.584 -0.091 0.000 1.157 58 A CA 0.922 52.776 52.037 -0.305 0.000 0.670 58 A CB -0.876 17.612 19.000 -0.854 0.000 0.804 58 A HN 0.940 nan 8.150 nan 0.000 0.453 59 C N -1.261 118.045 119.300 0.010 0.000 2.485 59 C HA 0.210 4.863 4.460 0.321 0.000 0.278 59 C C 1.072 176.228 174.990 0.277 0.000 1.356 59 C CA -0.483 58.624 59.018 0.148 0.000 1.747 59 C CB -1.440 26.298 27.740 -0.004 0.000 2.001 59 C HN 0.575 nan 8.230 nan 0.000 0.501 60 L N 1.888 123.228 121.223 0.194 0.000 2.500 60 L HA 0.458 4.990 4.340 0.321 0.000 0.272 60 L C 1.180 178.160 176.870 0.183 0.000 1.149 60 L CA 1.565 56.506 54.840 0.169 0.000 0.897 60 L CB -0.331 41.775 42.059 0.079 0.000 1.178 60 L HN 0.544 nan 8.230 nan 0.000 0.473 61 G N 3.314 112.225 108.800 0.185 0.000 2.199 61 G HA2 -0.366 3.787 3.960 0.321 0.000 0.254 61 G HA3 -0.366 3.787 3.960 0.321 0.000 0.254 61 G C 0.148 175.220 174.900 0.287 0.000 0.982 61 G CA 0.308 45.521 45.100 0.188 0.000 0.632 61 G HN 0.725 nan 8.290 nan 0.000 0.529 62 Y N 2.760 123.204 120.300 0.241 0.000 2.650 62 Y HA 0.367 5.089 4.550 0.286 0.000 0.342 62 Y C 1.602 177.779 175.900 0.462 0.000 1.110 62 Y CA 0.786 59.087 58.100 0.334 0.000 1.438 62 Y CB -0.519 38.154 38.460 0.355 0.000 1.181 62 Y HN 0.486 nan 8.280 nan 0.000 0.526 63 H N 3.453 122.493 119.070 -0.051 0.000 2.822 63 H HA -0.245 4.506 4.556 0.325 0.000 0.295 63 H C 1.397 176.915 175.328 0.317 0.000 1.151 63 H CA 0.898 56.983 56.048 0.061 0.000 1.151 63 H CB -1.307 28.462 29.762 0.011 0.000 1.343 63 H HN 1.130 nan 8.280 nan 0.000 0.382 64 G N -0.468 108.544 108.800 0.352 0.000 2.157 64 G HA2 -0.367 3.786 3.960 0.321 0.000 0.248 64 G HA3 -0.367 3.786 3.960 0.321 0.000 0.248 64 G C 0.007 175.112 174.900 0.342 0.000 0.979 64 G CA 0.260 45.563 45.100 0.338 0.000 0.650 64 G HN 0.614 nan 8.290 nan 0.000 0.529 65 Y N 2.664 123.018 120.300 0.090 0.000 2.721 65 Y HA 0.358 5.107 4.550 0.331 0.000 0.329 65 Y C -0.587 175.159 175.900 -0.256 0.000 1.211 65 Y CA -0.505 57.286 58.100 -0.515 0.000 1.512 65 Y CB 1.092 39.164 38.460 -0.646 0.000 1.249 65 Y HN 0.075 nan 8.280 nan 0.000 0.549 66 P HA 0.033 nan 4.420 nan 0.000 0.251 66 P C -0.506 176.526 177.300 -0.447 0.000 1.223 66 P CA 0.783 63.577 63.100 -0.511 0.000 0.796 66 P CB 0.698 32.154 31.700 -0.407 0.000 1.068 67 K N -1.173 118.844 120.400 -0.638 0.000 2.349 67 K HA 0.347 4.860 4.320 0.321 0.000 0.243 67 K C 0.862 177.510 176.600 0.080 0.000 1.058 67 K CA -0.613 55.536 56.287 -0.231 0.000 0.871 67 K CB 0.889 33.251 32.500 -0.231 0.000 1.337 67 K HN -0.343 nan 8.250 nan 0.000 0.469 68 S N -0.514 115.236 115.700 0.084 0.000 2.456 68 S HA 0.069 4.732 4.470 0.321 0.000 0.224 68 S C 0.577 175.236 174.600 0.099 0.000 1.035 68 S CA 0.354 58.605 58.200 0.084 0.000 0.940 68 S CB 0.233 63.448 63.200 0.025 0.000 0.799 68 S HN 0.368 nan 8.310 nan 0.000 0.508 69 V N -1.401 118.579 119.914 0.111 0.000 3.141 69 V HA 0.714 5.027 4.120 0.321 0.000 0.312 69 V C -0.816 175.341 176.094 0.105 0.000 1.157 69 V CA -1.309 61.034 62.300 0.072 0.000 1.041 69 V CB 1.092 32.940 31.823 0.041 0.000 1.071 69 V HN 0.171 nan 8.190 nan 0.000 0.441 70 C N 2.108 121.427 119.300 0.032 0.000 2.329 70 C HA 0.751 5.403 4.460 0.321 0.000 0.329 70 C C -0.021 175.000 174.990 0.052 0.000 1.275 70 C CA -0.350 58.695 59.018 0.045 0.000 1.726 70 C CB -0.124 27.597 27.740 -0.031 0.000 2.291 70 C HN 0.752 nan 8.230 nan 0.000 0.514 71 I N 3.033 123.639 120.570 0.059 0.000 2.448 71 I HA 0.268 4.631 4.170 0.321 0.000 0.281 71 I C -0.263 175.875 176.117 0.036 0.000 1.027 71 I CA 0.310 61.631 61.300 0.036 0.000 1.111 71 I CB 1.235 39.242 38.000 0.013 0.000 1.236 71 I HN 0.571 nan 8.210 nan 0.000 0.452 72 S N 7.106 122.822 115.700 0.026 0.000 2.498 72 S HA 0.637 5.300 4.470 0.321 0.000 0.317 72 S C -0.311 174.292 174.600 0.006 0.000 1.090 72 S CA -0.467 57.743 58.200 0.017 0.000 1.089 72 S CB 1.362 64.563 63.200 0.002 0.000 0.997 72 S HN 0.359 nan 8.310 nan 0.000 0.470 73 I N 3.670 124.243 120.570 0.007 0.000 2.404 73 I HA 0.372 4.734 4.170 0.321 0.000 0.293 73 I C 0.458 176.573 176.117 -0.004 0.000 0.992 73 I CA -0.537 60.764 61.300 0.002 0.000 1.149 73 I CB 1.175 39.178 38.000 0.005 0.000 1.315 73 I HN 0.595 nan 8.210 nan 0.000 0.446 74 N N 4.099 122.793 118.700 -0.011 0.000 1.424 74 N HA -0.291 4.641 4.740 0.321 0.000 0.147 74 N C 1.217 176.713 175.510 -0.023 0.000 0.709 74 N CA 1.919 54.959 53.050 -0.017 0.000 1.052 74 N CB -0.692 37.790 38.487 -0.009 0.000 1.281 74 N HN 0.822 nan 8.380 nan 0.000 0.478 75 E N 2.309 122.499 120.200 -0.016 0.000 2.478 75 E HA 0.020 4.563 4.350 0.321 0.000 0.198 75 E C 0.273 176.867 176.600 -0.011 0.000 1.046 75 E CA 0.465 56.855 56.400 -0.016 0.000 0.870 75 E CB -0.202 29.493 29.700 -0.008 0.000 0.818 75 E HN 0.369 nan 8.360 nan 0.000 0.527 76 V N 2.469 122.379 119.914 -0.007 0.000 2.479 76 V HA -0.061 4.252 4.120 0.321 0.000 0.281 76 V C 1.632 177.713 176.094 -0.022 0.000 1.031 76 V CA -0.082 62.215 62.300 -0.005 0.000 1.038 76 V CB 1.292 33.120 31.823 0.009 0.000 0.981 76 V HN 0.032 nan 8.190 nan 0.000 0.478 77 V N 4.232 124.127 119.914 -0.032 0.000 2.407 77 V HA -0.031 4.282 4.120 0.321 0.000 0.245 77 V C 0.804 176.847 176.094 -0.085 0.000 1.041 77 V CA 1.561 63.834 62.300 -0.045 0.000 1.040 77 V CB 0.130 31.940 31.823 -0.021 0.000 0.671 77 V HN 1.098 nan 8.190 nan 0.000 0.455 78 C N -2.913 116.299 119.300 -0.147 0.000 3.292 78 C HA 0.541 5.194 4.460 0.321 0.000 0.338 78 C C 0.204 175.092 174.990 -0.170 0.000 1.323 78 C CA -0.614 58.268 59.018 -0.227 0.000 1.232 78 C CB 0.675 28.136 27.740 -0.464 0.000 1.517 78 C HN 0.722 nan 8.230 nan 0.000 0.470 79 H N -0.855 118.173 119.070 -0.070 0.000 2.992 79 H HA -0.124 4.620 4.556 0.313 0.000 0.266 79 H C 0.940 176.315 175.328 0.079 0.000 1.200 79 H CA 0.502 56.532 56.048 -0.030 0.000 1.135 79 H CB -1.385 28.392 29.762 0.025 0.000 1.282 79 H HN 1.302 nan 8.280 nan 0.000 0.351 80 G N 1.083 109.974 108.800 0.153 0.000 2.340 80 G HA2 0.344 4.497 3.960 0.321 0.000 0.245 80 G HA3 0.344 4.497 3.960 0.321 0.000 0.245 80 G C 0.315 175.303 174.900 0.148 0.000 1.294 80 G CA -0.256 44.920 45.100 0.127 0.000 0.896 80 G HN 0.352 nan 8.290 nan 0.000 0.522 81 I N 4.202 124.845 120.570 0.122 0.000 2.312 81 I HA 0.170 4.533 4.170 0.321 0.000 0.291 81 I C -1.899 174.227 176.117 0.015 0.000 1.031 81 I CA -1.910 59.425 61.300 0.058 0.000 1.293 81 I CB 1.690 39.675 38.000 -0.024 0.000 1.403 81 I HN 0.256 nan 8.210 nan 0.000 0.484 82 P HA -0.031 nan 4.420 nan 0.000 0.263 82 P C -0.955 176.323 177.300 -0.036 0.000 1.175 82 P CA 0.365 63.454 63.100 -0.017 0.000 0.761 82 P CB 0.408 32.093 31.700 -0.024 0.000 0.794 83 D N 1.585 121.969 120.400 -0.026 0.000 2.970 83 D HA 0.116 4.949 4.640 0.321 0.000 0.230 83 D C 0.062 176.348 176.300 -0.023 0.000 1.276 83 D CA -0.417 53.569 54.000 -0.023 0.000 0.910 83 D CB 0.853 41.648 40.800 -0.010 0.000 1.590 83 D HN 0.041 nan 8.370 nan 0.000 0.551 84 D N 2.296 122.681 120.400 -0.025 0.000 2.263 84 D HA -0.040 4.792 4.640 0.321 0.000 0.208 84 D C 1.566 177.856 176.300 -0.016 0.000 0.971 84 D CA 1.118 55.105 54.000 -0.022 0.000 0.867 84 D CB 0.149 40.936 40.800 -0.022 0.000 0.929 84 D HN 0.488 nan 8.370 nan 0.000 0.492 85 A N -0.226 122.586 122.820 -0.012 0.000 2.178 85 A HA 0.016 4.529 4.320 0.321 0.000 0.211 85 A C 1.222 178.802 177.584 -0.006 0.000 1.157 85 A CA 0.109 52.141 52.037 -0.008 0.000 0.780 85 A CB 0.034 19.031 19.000 -0.005 0.000 0.828 85 A HN -0.052 nan 8.150 nan 0.000 0.476 86 K N 1.228 121.624 120.400 -0.008 0.000 2.268 86 K HA 0.517 5.030 4.320 0.321 0.000 0.276 86 K C -0.986 175.609 176.600 -0.009 0.000 1.080 86 K CA -0.119 56.164 56.287 -0.005 0.000 0.910 86 K CB -0.070 32.428 32.500 -0.003 0.000 1.163 86 K HN 0.280 nan 8.250 nan 0.000 0.465 87 L N 5.801 127.020 121.223 -0.007 0.000 2.307 87 L HA 0.401 4.934 4.340 0.321 0.000 0.282 87 L C 0.105 176.970 176.870 -0.008 0.000 1.051 87 L CA -1.073 53.762 54.840 -0.009 0.000 0.804 87 L CB 1.024 43.079 42.059 -0.006 0.000 1.197 87 L HN 0.473 nan 8.230 nan 0.000 0.431 88 L N 3.740 124.955 121.223 -0.012 0.000 2.452 88 L HA 0.283 4.815 4.340 0.321 0.000 0.267 88 L C 0.183 177.050 176.870 -0.005 0.000 1.188 88 L CA 0.005 54.839 54.840 -0.011 0.000 0.821 88 L CB 0.563 42.610 42.059 -0.020 0.000 1.102 88 L HN 0.672 nan 8.230 nan 0.000 0.470 89 K N 0.207 120.606 120.400 -0.001 0.000 2.509 89 K HA 0.379 4.891 4.320 0.321 0.000 0.266 89 K C -1.296 175.307 176.600 0.005 0.000 0.987 89 K CA -1.031 55.257 56.287 0.002 0.000 0.868 89 K CB 1.632 34.133 32.500 0.002 0.000 1.421 89 K HN 0.299 nan 8.250 nan 0.000 0.444 90 D N 0.560 120.964 120.400 0.006 0.000 2.533 90 D HA 0.057 4.889 4.640 0.321 0.000 0.236 90 D C 1.027 177.334 176.300 0.011 0.000 1.137 90 D CA 2.578 56.584 54.000 0.009 0.000 0.867 90 D CB 0.802 41.607 40.800 0.008 0.000 1.170 90 D HN 0.903 nan 8.370 nan 0.000 0.474 91 G N 2.814 111.622 108.800 0.015 0.000 2.225 91 G HA2 -0.246 3.907 3.960 0.321 0.000 0.254 91 G HA3 -0.246 3.907 3.960 0.321 0.000 0.254 91 G C 0.167 175.076 174.900 0.015 0.000 0.988 91 G CA -0.084 45.025 45.100 0.015 0.000 0.625 91 G HN 0.532 nan 8.290 nan 0.000 0.527 92 D N 1.037 121.446 120.400 0.015 0.000 2.443 92 D HA 0.426 5.259 4.640 0.321 0.000 0.239 92 D C 1.245 177.558 176.300 0.022 0.000 1.136 92 D CA 0.476 54.484 54.000 0.013 0.000 0.879 92 D CB 0.754 41.562 40.800 0.012 0.000 1.195 92 D HN 0.804 nan 8.370 nan 0.000 0.443 93 I N -1.223 119.354 120.570 0.013 0.000 2.359 93 I HA 0.560 4.923 4.170 0.321 0.000 0.294 93 I C -0.894 175.233 176.117 0.016 0.000 0.987 93 I CA -0.804 60.504 61.300 0.014 0.000 1.225 93 I CB 1.578 39.571 38.000 -0.012 0.000 1.366 93 I HN -0.115 nan 8.210 nan 0.000 0.466 94 V N 5.807 125.750 119.914 0.048 0.000 2.525 94 V HA 0.360 4.673 4.120 0.321 0.000 0.299 94 V C -0.311 175.839 176.094 0.092 0.000 1.034 94 V CA -0.598 61.741 62.300 0.065 0.000 0.863 94 V CB 1.470 33.339 31.823 0.077 0.000 0.999 94 V HN 0.876 nan 8.190 nan 0.000 0.423 95 N N 4.816 123.531 118.700 0.026 0.000 2.455 95 N HA 0.527 5.460 4.740 0.321 0.000 0.280 95 N C -1.185 174.369 175.510 0.073 0.000 1.055 95 N CA -0.339 52.711 53.050 -0.000 0.000 0.961 95 N CB 1.399 39.846 38.487 -0.067 0.000 1.121 95 N HN 0.652 nan 8.380 nan 0.000 0.476 96 I N 2.062 122.717 120.570 0.143 0.000 2.389 96 I HA 0.171 4.534 4.170 0.321 0.000 0.288 96 I C -0.543 175.627 176.117 0.087 0.000 0.999 96 I CA -0.806 60.569 61.300 0.126 0.000 1.129 96 I CB 1.688 39.793 38.000 0.175 0.000 1.288 96 I HN 0.364 nan 8.210 nan 0.000 0.444 97 D N 6.432 126.867 120.400 0.059 0.000 2.344 97 D HA 0.467 5.300 4.640 0.321 0.000 0.239 97 D C -1.078 175.258 176.300 0.061 0.000 1.064 97 D CA -0.240 53.795 54.000 0.058 0.000 0.829 97 D CB 2.040 42.876 40.800 0.060 0.000 1.129 97 D HN 0.097 nan 8.370 nan 0.000 0.506 98 V N 3.265 123.221 119.914 0.069 0.000 2.555 98 V HA 0.590 4.903 4.120 0.321 0.000 0.302 98 V C 0.022 176.144 176.094 0.048 0.000 1.038 98 V CA -0.538 61.795 62.300 0.054 0.000 0.887 98 V CB 2.090 33.951 31.823 0.064 0.000 0.991 98 V HN 0.636 nan 8.190 nan 0.000 0.434 99 T N 3.709 118.257 114.554 -0.010 0.000 2.937 99 T HA 0.586 5.129 4.350 0.321 0.000 0.297 99 T C -0.631 173.968 174.700 -0.169 0.000 0.991 99 T CA -0.409 61.628 62.100 -0.105 0.000 0.990 99 T CB 1.706 70.403 68.868 -0.284 0.000 0.991 99 T HN 0.326 nan 8.240 nan 0.000 0.440 100 V N 4.312 124.141 119.914 -0.142 0.000 2.667 100 V HA 0.593 4.906 4.120 0.321 0.000 0.308 100 V C -0.248 175.696 176.094 -0.251 0.000 1.048 100 V CA -0.954 61.255 62.300 -0.151 0.000 0.928 100 V CB 1.768 33.550 31.823 -0.067 0.000 1.004 100 V HN 0.780 nan 8.190 nan 0.000 0.444 101 I N 3.652 124.041 120.570 -0.302 0.000 2.378 101 I HA 0.628 4.991 4.170 0.321 0.000 0.291 101 I C -0.449 175.559 176.117 -0.181 0.000 0.992 101 I CA -0.694 60.378 61.300 -0.381 0.000 1.154 101 I CB 1.695 39.373 38.000 -0.537 0.000 1.315 101 I HN 0.449 nan 8.210 nan 0.000 0.448 102 K N 4.729 125.067 120.400 -0.103 0.000 2.535 102 K HA 0.289 4.802 4.320 0.321 0.000 0.250 102 K C -0.437 176.184 176.600 0.035 0.000 0.948 102 K CA -0.299 55.970 56.287 -0.029 0.000 0.796 102 K CB 0.979 33.474 32.500 -0.009 0.000 1.216 102 K HN 0.515 nan 8.250 nan 0.000 0.432 103 D N 3.576 123.995 120.400 0.031 0.000 2.772 103 D HA -0.179 4.653 4.640 0.321 0.000 0.233 103 D C 0.640 177.022 176.300 0.137 0.000 1.143 103 D CA 2.524 56.572 54.000 0.080 0.000 0.700 103 D CB -1.099 39.760 40.800 0.099 0.000 1.076 103 D HN 1.048 nan 8.370 nan 0.000 0.430 104 G N -1.985 106.818 108.800 0.004 0.000 2.199 104 G HA2 -0.290 3.863 3.960 0.321 0.000 0.254 104 G HA3 -0.290 3.863 3.960 0.321 0.000 0.254 104 G C 0.272 174.962 174.900 -0.349 0.000 0.982 104 G CA 0.244 45.250 45.100 -0.156 0.000 0.632 104 G HN 0.443 nan 8.290 nan 0.000 0.529 105 F N 0.406 120.325 119.950 -0.052 0.000 2.522 105 F HA 0.746 5.464 4.527 0.317 0.000 0.324 105 F C 0.594 176.345 175.800 -0.082 0.000 1.077 105 F CA -0.961 57.044 58.000 0.008 0.000 0.944 105 F CB 1.529 40.542 39.000 0.023 0.000 1.175 105 F HN 0.037 nan 8.300 nan 0.000 0.468 106 H N -0.018 119.110 119.070 0.096 0.000 2.467 106 H HA 0.624 5.399 4.556 0.365 0.000 0.331 106 H C 0.117 175.457 175.328 0.021 0.000 1.120 106 H CA -0.793 55.236 56.048 -0.033 0.000 1.270 106 H CB 1.483 31.170 29.762 -0.126 0.000 1.466 106 H HN 0.733 nan 8.280 nan 0.000 0.504 107 G N 1.316 110.164 108.800 0.081 0.000 2.609 107 G HA2 0.399 4.552 3.960 0.321 0.000 0.308 107 G HA3 0.399 4.552 3.960 0.321 0.000 0.308 107 G C -1.340 173.600 174.900 0.066 0.000 1.369 107 G CA -0.471 44.675 45.100 0.076 0.000 0.958 107 G HN 0.582 nan 8.290 nan 0.000 0.499 108 D N 0.531 120.998 120.400 0.111 0.000 2.696 108 D HA 0.669 5.502 4.640 0.321 0.000 0.251 108 D C -0.653 175.733 176.300 0.143 0.000 1.188 108 D CA -0.205 53.884 54.000 0.150 0.000 0.876 108 D CB 2.196 43.159 40.800 0.272 0.000 1.334 108 D HN 0.372 nan 8.370 nan 0.000 0.540 109 T N 0.997 115.623 114.554 0.121 0.000 2.885 109 T HA 0.667 5.210 4.350 0.321 0.000 0.322 109 T C -1.662 173.069 174.700 0.053 0.000 1.387 109 T CA -0.392 61.760 62.100 0.086 0.000 1.041 109 T CB 0.963 69.897 68.868 0.110 0.000 1.287 109 T HN 0.419 nan 8.240 nan 0.000 0.491 110 S N 2.252 117.947 115.700 -0.008 0.000 2.579 110 S HA 0.895 5.557 4.470 0.321 0.000 0.272 110 S C -1.466 173.048 174.600 -0.143 0.000 1.141 110 S CA -0.873 57.305 58.200 -0.037 0.000 0.843 110 S CB 2.050 65.234 63.200 -0.028 0.000 1.122 110 S HN 1.119 nan 8.310 nan 0.000 0.468 111 K N 0.344 120.601 120.400 -0.238 0.000 2.533 111 K HA 0.625 5.138 4.320 0.321 0.000 0.272 111 K C -1.210 174.988 176.600 -0.671 0.000 0.985 111 K CA -1.125 54.834 56.287 -0.547 0.000 0.876 111 K CB 1.249 33.518 32.500 -0.385 0.000 1.452 111 K HN 0.478 nan 8.250 nan 0.000 0.439 112 M N 1.753 120.749 119.600 -1.008 0.000 2.277 112 M HA 0.410 5.082 4.480 0.321 0.000 0.350 112 M C -1.092 174.911 176.300 -0.495 0.000 1.180 112 M CA -0.351 54.610 55.300 -0.564 0.000 1.103 112 M CB 0.014 32.315 32.600 -0.498 0.000 1.577 112 M HN 0.573 nan 8.290 nan 0.000 0.459 113 F N 2.648 122.539 119.950 -0.099 0.000 2.520 113 F HA 0.586 5.305 4.527 0.319 0.000 0.322 113 F C 0.110 175.893 175.800 -0.028 0.000 1.103 113 F CA -0.627 57.350 58.000 -0.037 0.000 0.926 113 F CB 1.282 40.264 39.000 -0.028 0.000 1.154 113 F HN 0.361 nan 8.300 nan 0.000 0.453 114 I N 3.703 124.366 120.570 0.155 0.000 2.336 114 I HA 0.365 4.727 4.170 0.321 0.000 0.292 114 I C -0.704 175.470 176.117 0.095 0.000 0.991 114 I CA -1.007 60.350 61.300 0.095 0.000 1.227 114 I CB 1.555 39.590 38.000 0.058 0.000 1.366 114 I HN 0.199 nan 8.210 nan 0.000 0.466 115 V N 6.218 126.172 119.914 0.066 0.000 2.432 115 V HA 0.555 4.868 4.120 0.321 0.000 0.275 115 V C 0.984 177.097 176.094 0.032 0.000 1.043 115 V CA 0.340 62.666 62.300 0.045 0.000 0.925 115 V CB 0.449 32.287 31.823 0.025 0.000 0.985 115 V HN 1.130 nan 8.190 nan 0.000 0.466 116 G N 4.752 113.568 108.800 0.027 0.000 2.566 116 G HA2 -0.314 3.839 3.960 0.321 0.000 0.280 116 G HA3 -0.314 3.839 3.960 0.321 0.000 0.280 116 G C 0.152 175.065 174.900 0.023 0.000 1.225 116 G CA 0.522 45.634 45.100 0.020 0.000 0.966 116 G HN 0.919 nan 8.290 nan 0.000 0.560 117 K N 2.017 122.428 120.400 0.018 0.000 2.349 117 K HA 0.444 4.957 4.320 0.321 0.000 0.288 117 K C -2.151 174.462 176.600 0.021 0.000 1.058 117 K CA -1.180 55.118 56.287 0.018 0.000 0.953 117 K CB 0.567 33.076 32.500 0.015 0.000 0.997 117 K HN 0.216 nan 8.250 nan 0.000 0.477 118 P HA -0.034 nan 4.420 nan 0.000 0.269 118 P C -0.736 176.577 177.300 0.021 0.000 1.209 118 P CA -0.223 62.892 63.100 0.025 0.000 0.776 118 P CB 0.690 32.407 31.700 0.028 0.000 0.876 119 T N -0.159 114.407 114.554 0.020 0.000 2.913 119 T HA 0.162 4.705 4.350 0.321 0.000 0.297 119 T C 1.272 175.988 174.700 0.025 0.000 1.029 119 T CA -0.402 61.710 62.100 0.020 0.000 1.104 119 T CB 0.169 69.047 68.868 0.016 0.000 0.964 119 T HN 0.018 nan 8.240 nan 0.000 0.532 120 I N 1.953 122.540 120.570 0.028 0.000 2.226 120 I HA -0.048 4.315 4.170 0.321 0.000 0.245 120 I C 2.399 178.545 176.117 0.048 0.000 1.100 120 I CA 1.264 62.585 61.300 0.035 0.000 1.374 120 I CB -1.030 36.989 38.000 0.032 0.000 1.057 120 I HN 0.731 nan 8.210 nan 0.000 0.413 121 M N 0.430 120.059 119.600 0.048 0.000 2.175 121 M HA -0.012 4.660 4.480 0.321 0.000 0.264 121 M C 2.164 178.484 176.300 0.033 0.000 1.063 121 M CA 1.826 57.164 55.300 0.064 0.000 1.119 121 M CB -1.186 31.448 32.600 0.057 0.000 1.377 121 M HN 0.201 nan 8.290 nan 0.000 0.415 122 G N -0.814 107.994 108.800 0.013 0.000 2.418 122 G HA2 -0.254 3.898 3.960 0.321 0.000 0.217 122 G HA3 -0.254 3.898 3.960 0.321 0.000 0.217 122 G C 1.452 176.359 174.900 0.011 0.000 1.158 122 G CA 0.974 46.071 45.100 -0.006 0.000 0.771 122 G HN 0.611 nan 8.290 nan 0.000 0.545 123 E N 0.196 120.415 120.200 0.031 0.000 2.077 123 E HA -0.175 4.368 4.350 0.321 0.000 0.193 123 E C 2.463 179.099 176.600 0.061 0.000 0.989 123 E CA 0.956 57.381 56.400 0.043 0.000 0.800 123 E CB -0.171 29.553 29.700 0.040 0.000 0.746 123 E HN 0.432 nan 8.360 nan 0.000 0.452 124 R N 0.206 120.756 120.500 0.084 0.000 2.081 124 R HA -0.167 4.365 4.340 0.321 0.000 0.235 124 R C 2.575 178.985 176.300 0.184 0.000 1.131 124 R CA 1.347 57.532 56.100 0.143 0.000 0.960 124 R CB -0.332 30.079 30.300 0.186 0.000 0.856 124 R HN 0.274 nan 8.270 nan 0.000 0.436 125 L N 0.658 121.920 121.223 0.066 0.000 2.017 125 L HA -0.195 4.338 4.340 0.321 0.000 0.208 125 L C 2.190 179.050 176.870 -0.017 0.000 1.073 125 L CA 1.764 56.506 54.840 -0.163 0.000 0.745 125 L CB -0.679 41.151 42.059 -0.381 0.000 0.894 125 L HN 0.296 nan 8.230 nan 0.000 0.432 126 C N -0.483 118.838 119.300 0.034 0.000 2.429 126 C HA -0.134 4.519 4.460 0.321 0.000 0.277 126 C C 2.898 177.972 174.990 0.140 0.000 1.262 126 C CA 1.089 60.189 59.018 0.136 0.000 1.733 126 C CB -1.080 26.734 27.740 0.123 0.000 2.010 126 C HN 0.605 nan 8.230 nan 0.000 0.483 127 R N 0.839 121.385 120.500 0.077 0.000 2.073 127 R HA -0.109 4.424 4.340 0.321 0.000 0.234 127 R C 1.998 178.326 176.300 0.047 0.000 1.134 127 R CA 1.686 57.798 56.100 0.020 0.000 0.952 127 R CB -0.245 30.082 30.300 0.046 0.000 0.850 127 R HN 0.327 nan 8.270 nan 0.000 0.433 128 I N 0.990 121.657 120.570 0.161 0.000 2.286 128 I HA -0.196 4.166 4.170 0.321 0.000 0.248 128 I C 2.068 178.337 176.117 0.254 0.000 1.115 128 I CA 1.481 62.947 61.300 0.277 0.000 1.392 128 I CB -1.361 36.849 38.000 0.350 0.000 1.065 128 I HN 0.273 nan 8.210 nan 0.000 0.418 129 T N 0.253 114.899 114.554 0.153 0.000 2.708 129 T HA -0.246 4.297 4.350 0.321 0.000 0.266 129 T C 1.870 176.545 174.700 -0.042 0.000 1.037 129 T CA 1.459 63.633 62.100 0.124 0.000 1.146 129 T CB -0.230 68.744 68.868 0.176 0.000 0.865 129 T HN 0.379 nan 8.240 nan 0.000 0.435 130 Q N 0.426 120.019 119.800 -0.345 0.000 2.084 130 Q HA -0.154 4.379 4.340 0.321 0.000 0.202 130 Q C 2.358 177.982 176.000 -0.626 0.000 0.978 130 Q CA 1.181 56.454 55.803 -0.884 0.000 0.844 130 Q CB -0.023 27.860 28.738 -1.426 0.000 0.898 130 Q HN 0.396 nan 8.270 nan 0.000 0.426 131 E N -0.028 119.968 120.200 -0.341 0.000 2.153 131 E HA -0.150 4.392 4.350 0.321 0.000 0.194 131 E C 2.052 178.474 176.600 -0.295 0.000 0.988 131 E CA 1.295 57.548 56.400 -0.245 0.000 0.811 131 E CB 0.019 29.699 29.700 -0.032 0.000 0.746 131 E HN 0.453 nan 8.360 nan 0.000 0.466 132 S N 0.609 116.230 115.700 -0.132 0.000 2.383 132 S HA -0.157 4.505 4.470 0.321 0.000 0.227 132 S C 2.109 176.681 174.600 -0.046 0.000 1.026 132 S CA 0.939 59.077 58.200 -0.103 0.000 0.981 132 S CB -0.375 62.933 63.200 0.180 0.000 0.818 132 S HN 0.216 nan 8.310 nan 0.000 0.472 133 L N 0.564 121.773 121.223 -0.023 0.000 2.017 133 L HA 0.026 4.558 4.340 0.321 0.000 0.208 133 L C 2.290 179.270 176.870 0.184 0.000 1.073 133 L CA 1.799 56.685 54.840 0.077 0.000 0.745 133 L CB -1.228 40.871 42.059 0.066 0.000 0.894 133 L HN 0.254 nan 8.230 nan 0.000 0.432 134 Y N 0.099 120.348 120.300 -0.085 0.000 2.181 134 Y HA -0.160 4.581 4.550 0.318 0.000 0.288 134 Y C 2.439 178.283 175.900 -0.093 0.000 1.146 134 Y CA 1.371 59.424 58.100 -0.079 0.000 1.164 134 Y CB -1.269 37.128 38.460 -0.106 0.000 0.982 134 Y HN 0.403 nan 8.280 nan 0.000 0.515 135 L N -0.699 120.519 121.223 -0.008 0.000 2.083 135 L HA 0.028 4.561 4.340 0.321 0.000 0.209 135 L C 2.311 179.175 176.870 -0.009 0.000 1.083 135 L CA 2.028 56.820 54.840 -0.080 0.000 0.752 135 L CB -1.426 40.473 42.059 -0.266 0.000 0.899 135 L HN -0.035 nan 8.230 nan 0.000 0.433 136 A N 0.554 123.391 122.820 0.029 0.000 1.877 136 A HA -0.069 4.444 4.320 0.321 0.000 0.216 136 A C 2.316 179.954 177.584 0.091 0.000 1.186 136 A CA 2.034 54.118 52.037 0.079 0.000 0.620 136 A CB -1.042 18.034 19.000 0.126 0.000 0.822 136 A HN 0.525 nan 8.150 nan 0.000 0.443 137 L N -1.017 120.258 121.223 0.088 0.000 2.079 137 L HA -0.183 4.350 4.340 0.321 0.000 0.210 137 L C 2.715 179.613 176.870 0.046 0.000 1.081 137 L CA 1.338 56.211 54.840 0.055 0.000 0.752 137 L CB -0.443 41.622 42.059 0.011 0.000 0.896 137 L HN 0.342 nan 8.230 nan 0.000 0.433 138 R N -0.502 120.023 120.500 0.041 0.000 2.285 138 R HA -0.052 4.481 4.340 0.321 0.000 0.213 138 R C 2.019 178.417 176.300 0.163 0.000 1.068 138 R CA 0.901 57.050 56.100 0.082 0.000 1.004 138 R CB -0.129 30.192 30.300 0.035 0.000 0.873 138 R HN 0.434 nan 8.270 nan 0.000 0.467 139 M N 0.015 119.665 119.600 0.085 0.000 2.510 139 M HA 0.041 4.714 4.480 0.321 0.000 0.256 139 M C 0.286 176.577 176.300 -0.014 0.000 1.132 139 M CA 0.317 55.631 55.300 0.022 0.000 1.105 139 M CB 0.679 33.293 32.600 0.024 0.000 1.375 139 M HN -0.208 nan 8.290 nan 0.000 0.477 140 V N 4.003 123.951 119.914 0.057 0.000 2.450 140 V HA 0.064 4.377 4.120 0.321 0.000 0.281 140 V C 0.077 176.181 176.094 0.016 0.000 1.019 140 V CA 0.363 62.706 62.300 0.071 0.000 1.062 140 V CB -0.728 31.160 31.823 0.109 0.000 0.979 140 V HN 0.391 nan 8.190 nan 0.000 0.477 141 K N 4.645 125.033 120.400 -0.021 0.000 2.607 141 K HA 0.561 5.073 4.320 0.321 0.000 0.287 141 K C -3.397 173.195 176.600 -0.014 0.000 0.996 141 K CA -2.100 54.164 56.287 -0.038 0.000 0.876 141 K CB 1.662 34.057 32.500 -0.175 0.000 1.496 141 K HN 0.175 nan 8.250 nan 0.000 0.415 142 P HA 0.025 nan 4.420 nan 0.000 0.264 142 P C 0.573 177.865 177.300 -0.014 0.000 1.183 142 P CA 1.754 64.857 63.100 0.006 0.000 0.763 142 P CB 0.573 32.278 31.700 0.009 0.000 0.807 143 G N 2.568 111.363 108.800 -0.008 0.000 2.234 143 G HA2 -0.260 3.893 3.960 0.321 0.000 0.235 143 G HA3 -0.260 3.893 3.960 0.321 0.000 0.235 143 G C 0.227 175.112 174.900 -0.025 0.000 0.997 143 G CA -0.193 44.897 45.100 -0.017 0.000 0.623 143 G HN 0.597 nan 8.290 nan 0.000 0.514 144 I N 1.403 121.955 120.570 -0.030 0.000 2.638 144 I HA 0.367 4.730 4.170 0.321 0.000 0.286 144 I C 0.178 176.278 176.117 -0.027 0.000 1.088 144 I CA -0.803 60.477 61.300 -0.034 0.000 1.397 144 I CB 0.678 38.653 38.000 -0.041 0.000 1.414 144 I HN 0.182 nan 8.210 nan 0.000 0.566 145 N N 5.834 124.514 118.700 -0.034 0.000 2.479 145 N HA 0.189 5.122 4.740 0.321 0.000 0.285 145 N C 0.787 176.262 175.510 -0.058 0.000 1.075 145 N CA -0.272 52.750 53.050 -0.046 0.000 0.967 145 N CB 1.646 40.107 38.487 -0.043 0.000 1.137 145 N HN 0.675 nan 8.380 nan 0.000 0.472 146 L N 2.619 123.785 121.223 -0.095 0.000 2.187 146 L HA -0.161 4.372 4.340 0.321 0.000 0.213 146 L C 2.504 179.312 176.870 -0.104 0.000 1.100 146 L CA 1.023 55.787 54.840 -0.126 0.000 0.765 146 L CB -0.204 41.727 42.059 -0.213 0.000 0.904 146 L HN 0.601 nan 8.230 nan 0.000 0.437 147 R N 0.585 121.029 120.500 -0.092 0.000 2.105 147 R HA -0.204 4.329 4.340 0.321 0.000 0.239 147 R C 2.049 178.318 176.300 -0.050 0.000 1.135 147 R CA 1.687 57.736 56.100 -0.084 0.000 0.967 147 R CB -0.050 30.209 30.300 -0.069 0.000 0.861 147 R HN 0.438 nan 8.270 nan 0.000 0.442 148 E N 0.088 120.267 120.200 -0.034 0.000 2.110 148 E HA -0.179 4.364 4.350 0.321 0.000 0.193 148 E C 1.998 178.601 176.600 0.004 0.000 0.988 148 E CA 1.394 57.787 56.400 -0.012 0.000 0.804 148 E CB -0.053 29.640 29.700 -0.012 0.000 0.745 148 E HN 0.444 nan 8.360 nan 0.000 0.458 149 I N 0.694 121.264 120.570 0.000 0.000 2.233 149 I HA -0.139 4.224 4.170 0.321 0.000 0.243 149 I C 2.589 178.733 176.117 0.045 0.000 1.093 149 I CA 1.069 62.387 61.300 0.030 0.000 1.380 149 I CB -0.638 37.388 38.000 0.043 0.000 1.067 149 I HN 0.154 nan 8.210 nan 0.000 0.413 150 G N 0.814 109.617 108.800 0.004 0.000 2.446 150 G HA2 -0.266 3.887 3.960 0.321 0.000 0.217 150 G HA3 -0.266 3.887 3.960 0.321 0.000 0.217 150 G C 1.881 176.817 174.900 0.061 0.000 1.168 150 G CA 0.918 46.024 45.100 0.010 0.000 0.771 150 G HN 0.484 nan 8.290 nan 0.000 0.551 151 A N 1.092 123.934 122.820 0.036 0.000 1.908 151 A HA 0.235 4.748 4.320 0.321 0.000 0.218 151 A C 2.803 180.441 177.584 0.091 0.000 1.181 151 A CA 2.355 54.430 52.037 0.064 0.000 0.627 151 A CB -0.737 18.286 19.000 0.038 0.000 0.818 151 A HN 0.816 nan 8.150 nan 0.000 0.445 152 A N -0.216 122.653 122.820 0.081 0.000 1.930 152 A HA -0.008 4.505 4.320 0.321 0.000 0.217 152 A C 2.103 179.771 177.584 0.140 0.000 1.175 152 A CA 1.342 53.437 52.037 0.096 0.000 0.627 152 A CB -0.552 18.486 19.000 0.063 0.000 0.815 152 A HN 0.490 nan 8.150 nan 0.000 0.443 153 I N -0.538 120.119 120.570 0.145 0.000 2.127 153 I HA -0.332 4.031 4.170 0.321 0.000 0.241 153 I C 2.835 179.095 176.117 0.238 0.000 1.075 153 I CA 1.969 63.384 61.300 0.191 0.000 1.334 153 I CB -0.361 37.761 38.000 0.203 0.000 1.040 153 I HN 0.541 nan 8.210 nan 0.000 0.405 154 Q N 1.479 121.404 119.800 0.209 0.000 2.084 154 Q HA -0.284 4.249 4.340 0.321 0.000 0.202 154 Q C 2.277 178.375 176.000 0.163 0.000 0.978 154 Q CA 1.844 57.764 55.803 0.195 0.000 0.844 154 Q CB -0.064 28.793 28.738 0.199 0.000 0.898 154 Q HN 0.357 nan 8.270 nan 0.000 0.426 155 K N -0.409 120.085 120.400 0.156 0.000 2.032 155 K HA -0.204 4.309 4.320 0.321 0.000 0.209 155 K C 1.927 178.614 176.600 0.144 0.000 1.048 155 K CA 1.517 57.880 56.287 0.127 0.000 0.927 155 K CB -0.353 32.217 32.500 0.117 0.000 0.712 155 K HN 0.259 nan 8.250 nan 0.000 0.441 156 F N 1.066 121.046 119.950 0.049 0.000 2.102 156 F HA -0.187 4.532 4.527 0.321 0.000 0.298 156 F C 1.854 177.678 175.800 0.040 0.000 1.105 156 F CA 1.289 59.313 58.000 0.040 0.000 1.239 156 F CB -0.305 38.725 39.000 0.050 0.000 0.991 156 F HN -0.191 nan 8.300 nan 0.000 0.474 157 V N 0.536 120.540 119.914 0.150 0.000 2.307 157 V HA -0.279 4.033 4.120 0.321 0.000 0.245 157 V C 2.213 178.297 176.094 -0.017 0.000 1.045 157 V CA 2.328 64.679 62.300 0.085 0.000 1.024 157 V CB -0.672 31.280 31.823 0.216 0.000 0.651 157 V HN 0.349 nan 8.190 nan 0.000 0.449 158 E N 0.179 120.386 120.200 0.013 0.000 2.204 158 E HA -0.136 4.406 4.350 0.321 0.000 0.194 158 E C 2.240 178.781 176.600 -0.098 0.000 0.989 158 E CA 1.071 57.462 56.400 -0.015 0.000 0.824 158 E CB -0.282 29.430 29.700 0.020 0.000 0.756 158 E HN 0.600 nan 8.360 nan 0.000 0.477 159 A N 1.424 124.161 122.820 -0.138 0.000 2.070 159 A HA -0.162 4.351 4.320 0.321 0.000 0.220 159 A C 1.702 179.121 177.584 -0.275 0.000 1.159 159 A CA 1.012 52.943 52.037 -0.177 0.000 0.656 159 A CB -0.079 18.819 19.000 -0.169 0.000 0.800 159 A HN 0.056 nan 8.150 nan 0.000 0.453 160 E N -1.104 118.857 120.200 -0.399 0.000 2.489 160 E HA 0.172 4.715 4.350 0.321 0.000 0.193 160 E C 1.155 177.314 176.600 -0.736 0.000 1.057 160 E CA 0.603 56.638 56.400 -0.608 0.000 0.866 160 E CB -0.173 29.049 29.700 -0.798 0.000 0.916 160 E HN 0.767 nan 8.360 nan 0.000 0.500 161 G N 1.263 109.818 108.800 -0.407 0.000 2.136 161 G HA2 -0.260 3.893 3.960 0.321 0.000 0.242 161 G HA3 -0.260 3.893 3.960 0.321 0.000 0.242 161 G C -0.020 174.841 174.900 -0.065 0.000 0.989 161 G CA 0.124 45.077 45.100 -0.244 0.000 0.682 161 G HN 0.122 nan 8.290 nan 0.000 0.522 162 F N 0.920 120.847 119.950 -0.039 0.000 2.518 162 F HA 0.857 5.576 4.527 0.321 0.000 0.338 162 F C 0.886 176.681 175.800 -0.009 0.000 1.065 162 F CA -1.467 56.521 58.000 -0.021 0.000 1.012 162 F CB 1.571 40.560 39.000 -0.018 0.000 1.297 162 F HN 0.393 nan 8.300 nan 0.000 0.489 163 S N -0.606 115.220 115.700 0.209 0.000 2.599 163 S HA 0.825 5.488 4.470 0.321 0.000 0.287 163 S C -1.463 173.191 174.600 0.092 0.000 1.105 163 S CA -0.804 57.461 58.200 0.109 0.000 0.899 163 S CB 1.659 64.896 63.200 0.061 0.000 1.100 163 S HN 0.304 nan 8.310 nan 0.000 0.482 164 V N 2.169 122.127 119.914 0.074 0.000 2.370 164 V HA 0.366 4.678 4.120 0.321 0.000 0.283 164 V C -0.053 176.062 176.094 0.034 0.000 1.023 164 V CA -0.797 61.554 62.300 0.085 0.000 0.857 164 V CB 1.456 33.366 31.823 0.144 0.000 0.985 164 V HN 0.828 nan 8.190 nan 0.000 0.443 165 V N 7.088 127.034 119.914 0.053 0.000 2.585 165 V HA 0.112 4.425 4.120 0.321 0.000 0.296 165 V C 1.551 177.661 176.094 0.026 0.000 1.035 165 V CA -0.064 62.255 62.300 0.031 0.000 1.084 165 V CB 0.702 32.569 31.823 0.074 0.000 0.953 165 V HN 0.815 nan 8.190 nan 0.000 0.483 166 R N 2.350 122.788 120.500 -0.104 0.000 2.127 166 R HA 0.072 4.605 4.340 0.321 0.000 0.217 166 R C 0.674 176.955 176.300 -0.031 0.000 1.074 166 R CA 0.337 56.320 56.100 -0.194 0.000 0.991 166 R CB -0.009 30.053 30.300 -0.397 0.000 0.895 166 R HN 0.733 nan 8.270 nan 0.000 0.450 167 E N 0.063 120.171 120.200 -0.153 0.000 2.369 167 E HA 0.103 4.646 4.350 0.321 0.000 0.255 167 E C -0.642 175.832 176.600 -0.210 0.000 1.172 167 E CA -0.269 55.893 56.400 -0.397 0.000 0.932 167 E CB 0.083 29.220 29.700 -0.939 0.000 1.040 167 E HN 0.071 nan 8.360 nan 0.000 0.454 168 Y N -2.084 118.260 120.300 0.074 0.000 2.994 168 Y HA -0.276 4.456 4.550 0.303 0.000 0.168 168 Y C -0.253 175.750 175.900 0.173 0.000 1.648 168 Y CA -0.690 57.463 58.100 0.089 0.000 0.924 168 Y CB -2.114 36.376 38.460 0.051 0.000 1.415 168 Y HN 0.325 nan 8.280 nan 0.000 0.391 169 C N 0.594 120.032 119.300 0.231 0.000 2.470 169 C HA 0.681 5.334 4.460 0.321 0.000 0.350 169 C C 1.744 176.906 174.990 0.287 0.000 1.341 169 C CA 0.100 59.215 59.018 0.163 0.000 2.440 169 C CB 0.454 28.185 27.740 -0.015 0.000 2.295 169 C HN 0.915 nan 8.230 nan 0.000 0.645 170 G N -0.576 108.314 108.800 0.151 0.000 2.684 170 G HA2 0.505 4.658 3.960 0.321 0.000 0.255 170 G HA3 0.505 4.658 3.960 0.321 0.000 0.255 170 G C -0.849 174.183 174.900 0.221 0.000 1.219 170 G CA -0.001 45.246 45.100 0.245 0.000 0.901 170 G HN 1.054 nan 8.290 nan 0.000 0.548 171 H N -3.406 115.781 119.070 0.194 0.000 3.094 171 H HA 0.556 5.277 4.556 0.275 0.000 0.346 171 H C 0.215 175.670 175.328 0.212 0.000 1.238 171 H CA -0.700 55.451 56.048 0.172 0.000 1.209 171 H CB 0.441 30.350 29.762 0.244 0.000 1.911 171 H HN 0.818 nan 8.280 nan 0.000 0.540 172 G N 0.931 109.874 108.800 0.239 0.000 2.647 172 G HA2 0.352 4.505 3.960 0.321 0.000 0.234 172 G HA3 0.352 4.505 3.960 0.321 0.000 0.234 172 G C -0.514 174.552 174.900 0.277 0.000 1.252 172 G CA 0.090 45.335 45.100 0.241 0.000 0.846 172 G HN 0.892 nan 8.290 nan 0.000 0.589 173 I N 0.337 121.034 120.570 0.211 0.000 2.842 173 I HA 0.653 5.016 4.170 0.321 0.000 0.297 173 I C 0.329 176.548 176.117 0.171 0.000 1.380 173 I CA 0.105 61.512 61.300 0.179 0.000 1.018 173 I CB 1.816 39.926 38.000 0.183 0.000 1.311 173 I HN 0.967 nan 8.210 nan 0.000 0.439 174 G N 5.084 113.978 108.800 0.156 0.000 2.667 174 G HA2 0.127 4.280 3.960 0.321 0.000 0.081 174 G HA3 0.127 4.280 3.960 0.321 0.000 0.081 174 G C 0.197 175.190 174.900 0.156 0.000 1.105 174 G CA -0.368 44.904 45.100 0.286 0.000 1.326 174 G HN 0.519 nan 8.290 nan 0.000 0.603 175 R N 0.573 120.995 120.500 -0.130 0.000 2.148 175 R HA 0.118 4.650 4.340 0.321 0.000 0.227 175 R C 1.382 177.689 176.300 0.013 0.000 1.103 175 R CA 0.885 56.828 56.100 -0.262 0.000 0.983 175 R CB -0.230 29.868 30.300 -0.335 0.000 0.874 175 R HN 0.391 nan 8.270 nan 0.000 0.451 176 G N -0.696 108.086 108.800 -0.030 0.000 2.389 176 G HA2 0.168 4.320 3.960 0.321 0.000 0.317 176 G HA3 0.168 4.320 3.960 0.321 0.000 0.317 176 G C -0.094 174.564 174.900 -0.404 0.000 1.137 176 G CA -0.657 44.395 45.100 -0.080 0.000 0.870 176 G HN -0.039 nan 8.290 nan 0.000 0.496 177 F N 0.942 120.426 119.950 -0.776 0.000 2.102 177 F HA 0.043 4.780 4.527 0.349 0.000 0.298 177 F C 0.816 176.132 175.800 -0.807 0.000 1.105 177 F CA 0.735 58.130 58.000 -1.007 0.000 1.239 177 F CB -0.341 38.234 39.000 -0.710 0.000 0.991 177 F HN 0.429 nan 8.300 nan 0.000 0.474 178 H N -0.111 118.973 119.070 0.024 0.000 2.646 178 H HA 0.501 5.099 4.556 0.069 0.000 0.328 178 H C -0.677 174.696 175.328 0.075 0.000 0.998 178 H CA -0.684 55.353 56.048 -0.018 0.000 1.225 178 H CB 1.095 30.741 29.762 -0.192 0.000 1.457 178 H HN 0.107 nan 8.280 nan 0.000 0.505 179 E N 1.533 121.858 120.200 0.208 0.000 2.392 179 E HA 0.239 4.782 4.350 0.321 0.000 0.269 179 E C -0.549 176.140 176.600 0.148 0.000 0.924 179 E CA -1.097 55.395 56.400 0.153 0.000 0.784 179 E CB 2.264 32.044 29.700 0.133 0.000 1.292 179 E HN 0.539 nan 8.360 nan 0.000 0.447 180 E N 2.223 122.483 120.200 0.100 0.000 2.415 180 E HA 0.051 4.593 4.350 0.321 0.000 0.262 180 E C -2.049 174.590 176.600 0.065 0.000 1.038 180 E CA -1.071 55.369 56.400 0.066 0.000 0.921 180 E CB 0.233 29.957 29.700 0.041 0.000 0.950 180 E HN 0.174 nan 8.360 nan 0.000 0.438 181 P HA 0.069 nan 4.420 nan 0.000 0.280 181 P C -1.032 176.254 177.300 -0.024 0.000 1.272 181 P CA -0.559 62.516 63.100 -0.041 0.000 0.819 181 P CB 0.716 32.334 31.700 -0.136 0.000 1.122 182 Q N -0.282 119.493 119.800 -0.042 0.000 2.332 182 Q HA 0.288 4.821 4.340 0.321 0.000 0.263 182 Q C -0.504 175.411 176.000 -0.141 0.000 0.979 182 Q CA -0.268 55.505 55.803 -0.049 0.000 0.885 182 Q CB 0.624 29.328 28.738 -0.057 0.000 1.218 182 Q HN 0.181 nan 8.270 nan 0.000 0.405 183 V N 5.028 124.853 119.914 -0.148 0.000 2.250 183 V HA 0.217 4.530 4.120 0.321 0.000 0.268 183 V C 0.039 175.909 176.094 -0.375 0.000 1.043 183 V CA -0.386 61.769 62.300 -0.243 0.000 0.814 183 V CB 0.215 31.936 31.823 -0.169 0.000 1.072 183 V HN 0.636 nan 8.190 nan 0.000 0.451 184 L N 3.430 124.434 121.223 -0.364 0.000 2.439 184 L HA 0.306 4.839 4.340 0.321 0.000 0.269 184 L C 0.875 177.502 176.870 -0.404 0.000 1.179 184 L CA -0.104 54.466 54.840 -0.450 0.000 0.828 184 L CB 0.378 42.067 42.059 -0.617 0.000 1.106 184 L HN 0.680 nan 8.230 nan 0.000 0.467 185 H N 1.330 120.441 119.070 0.068 0.000 2.507 185 H HA 0.193 4.944 4.556 0.325 0.000 0.294 185 H C -1.009 174.457 175.328 0.230 0.000 1.064 185 H CA -0.255 55.882 56.048 0.148 0.000 1.138 185 H CB -0.070 29.806 29.762 0.192 0.000 1.515 185 H HN 0.500 nan 8.280 nan 0.000 0.547 186 Y N -3.045 117.311 120.300 0.093 0.000 2.638 186 Y HA 0.375 5.117 4.550 0.319 0.000 0.335 186 Y C -1.315 174.606 175.900 0.034 0.000 1.155 186 Y CA -2.052 56.091 58.100 0.072 0.000 1.046 186 Y CB 0.843 39.343 38.460 0.066 0.000 1.303 186 Y HN -0.161 nan 8.280 nan 0.000 0.460 187 D N 1.270 121.741 120.400 0.117 0.000 2.390 187 D HA 0.416 5.248 4.640 0.321 0.000 0.249 187 D C -0.834 175.452 176.300 -0.023 0.000 1.144 187 D CA 0.628 54.633 54.000 0.007 0.000 0.880 187 D CB 0.990 41.828 40.800 0.064 0.000 1.182 187 D HN 0.778 nan 8.370 nan 0.000 0.451 188 S N 2.880 118.508 115.700 -0.120 0.000 2.575 188 S HA 0.300 4.963 4.470 0.321 0.000 0.278 188 S C 0.698 175.263 174.600 -0.059 0.000 1.139 188 S CA -0.815 57.337 58.200 -0.079 0.000 0.954 188 S CB 1.105 64.200 63.200 -0.175 0.000 1.054 188 S HN 0.521 nan 8.310 nan 0.000 0.483 189 R N 2.200 122.687 120.500 -0.021 0.000 2.241 189 R HA -0.037 4.495 4.340 0.321 0.000 0.224 189 R C 1.207 177.488 176.300 -0.032 0.000 1.101 189 R CA 1.245 57.332 56.100 -0.021 0.000 0.995 189 R CB -0.042 30.255 30.300 -0.006 0.000 0.870 189 R HN 0.725 nan 8.270 nan 0.000 0.463 190 E N 0.136 120.312 120.200 -0.039 0.000 2.268 190 E HA -0.047 4.495 4.350 0.321 0.000 0.195 190 E C 0.038 176.599 176.600 -0.064 0.000 0.995 190 E CA 0.648 57.021 56.400 -0.045 0.000 0.836 190 E CB 0.138 29.813 29.700 -0.042 0.000 0.763 190 E HN 0.131 nan 8.360 nan 0.000 0.491 191 T N 2.275 116.777 114.554 -0.087 0.000 2.761 191 T HA 0.204 4.746 4.350 0.321 0.000 0.296 191 T C -0.118 174.535 174.700 -0.079 0.000 0.934 191 T CA -0.284 61.754 62.100 -0.104 0.000 1.091 191 T CB 0.332 69.113 68.868 -0.144 0.000 0.896 191 T HN -0.013 nan 8.240 nan 0.000 0.515 192 N N 3.005 121.661 118.700 -0.072 0.000 2.710 192 N HA 0.307 5.240 4.740 0.321 0.000 0.244 192 N C -1.458 174.016 175.510 -0.061 0.000 1.321 192 N CA -0.255 52.760 53.050 -0.058 0.000 0.758 192 N CB 1.585 40.047 38.487 -0.042 0.000 1.284 192 N HN 0.293 nan 8.380 nan 0.000 0.530 193 V N 1.257 121.125 119.914 -0.076 0.000 2.447 193 V HA 0.366 4.679 4.120 0.321 0.000 0.292 193 V C 0.077 176.130 176.094 -0.070 0.000 1.021 193 V CA -0.799 61.453 62.300 -0.080 0.000 0.850 193 V CB 2.146 33.896 31.823 -0.122 0.000 1.005 193 V HN 0.108 nan 8.190 nan 0.000 0.426 194 V N 6.274 126.162 119.914 -0.043 0.000 2.432 194 V HA 0.326 4.638 4.120 0.321 0.000 0.271 194 V C 0.417 176.503 176.094 -0.014 0.000 1.046 194 V CA -0.362 61.921 62.300 -0.028 0.000 0.945 194 V CB 1.243 33.054 31.823 -0.019 0.000 0.992 194 V HN 0.629 nan 8.190 nan 0.000 0.471 195 L N 5.525 126.747 121.223 -0.002 0.000 2.461 195 L HA 0.325 4.858 4.340 0.321 0.000 0.272 195 L C 0.321 177.215 176.870 0.040 0.000 1.197 195 L CA 0.197 55.061 54.840 0.040 0.000 0.836 195 L CB 0.276 42.386 42.059 0.085 0.000 1.105 195 L HN 0.610 nan 8.230 nan 0.000 0.477 196 K N 2.909 123.344 120.400 0.059 0.000 2.375 196 K HA 0.458 4.971 4.320 0.321 0.000 0.249 196 K C -2.531 174.103 176.600 0.056 0.000 0.942 196 K CA -1.922 54.392 56.287 0.046 0.000 0.806 196 K CB 1.869 34.392 32.500 0.039 0.000 1.227 196 K HN 0.221 nan 8.250 nan 0.000 0.430 197 P HA -0.033 nan 4.420 nan 0.000 0.265 197 P C 0.524 177.844 177.300 0.034 0.000 1.193 197 P CA 0.880 63.999 63.100 0.031 0.000 0.765 197 P CB 0.511 32.222 31.700 0.018 0.000 0.823 198 G N 1.652 110.469 108.800 0.029 0.000 2.195 198 G HA2 -0.266 3.887 3.960 0.321 0.000 0.246 198 G HA3 -0.266 3.887 3.960 0.321 0.000 0.246 198 G C 0.198 175.132 174.900 0.056 0.000 0.984 198 G CA -0.288 44.830 45.100 0.029 0.000 0.633 198 G HN 0.452 nan 8.290 nan 0.000 0.525 199 M N 2.092 121.746 119.600 0.090 0.000 2.239 199 M HA 0.429 5.101 4.480 0.321 0.000 0.348 199 M C 0.767 177.146 176.300 0.131 0.000 1.239 199 M CA 1.075 56.468 55.300 0.155 0.000 1.114 199 M CB 0.737 33.482 32.600 0.242 0.000 1.641 199 M HN 0.424 nan 8.290 nan 0.000 0.453 200 T N 1.191 115.837 114.554 0.154 0.000 2.848 200 T HA 0.817 5.360 4.350 0.321 0.000 0.285 200 T C -0.797 174.011 174.700 0.180 0.000 0.995 200 T CA -0.787 61.345 62.100 0.053 0.000 0.970 200 T CB 1.048 69.946 68.868 0.049 0.000 0.976 200 T HN 0.605 nan 8.240 nan 0.000 0.441 201 F N -1.154 118.801 119.950 0.009 0.000 2.741 201 F HA 0.805 5.514 4.527 0.304 0.000 0.313 201 F C -0.510 175.251 175.800 -0.065 0.000 1.153 201 F CA -1.147 56.833 58.000 -0.034 0.000 0.931 201 F CB 0.916 39.905 39.000 -0.019 0.000 1.335 201 F HN 0.746 nan 8.300 nan 0.000 0.460 202 T N -0.273 114.327 114.554 0.076 0.000 2.945 202 T HA 0.834 5.377 4.350 0.321 0.000 0.286 202 T C -0.751 174.097 174.700 0.247 0.000 1.025 202 T CA -0.658 61.454 62.100 0.020 0.000 1.039 202 T CB 1.607 70.350 68.868 -0.207 0.000 1.068 202 T HN 0.721 nan 8.240 nan 0.000 0.497 203 I N 1.961 122.681 120.570 0.250 0.000 2.466 203 I HA 0.404 4.767 4.170 0.321 0.000 0.289 203 I C -0.119 176.169 176.117 0.284 0.000 1.026 203 I CA -0.741 60.772 61.300 0.354 0.000 1.078 203 I CB 1.990 40.186 38.000 0.326 0.000 1.249 203 I HN 0.958 nan 8.210 nan 0.000 0.429 204 E N 6.031 126.437 120.200 0.344 0.000 4.090 204 E HA 0.280 4.822 4.350 0.321 0.000 0.235 204 E C -2.906 173.512 176.600 -0.303 0.000 1.187 204 E CA -1.562 54.895 56.400 0.095 0.000 1.308 204 E CB 0.747 30.579 29.700 0.220 0.000 1.222 204 E HN 0.206 nan 8.360 nan 0.000 0.414 205 P HA 0.023 nan 4.420 nan 0.000 0.268 205 P C -0.465 176.716 177.300 -0.198 0.000 1.204 205 P CA 0.154 62.841 63.100 -0.689 0.000 0.768 205 P CB 0.780 32.288 31.700 -0.320 0.000 0.842 206 M N 2.892 122.435 119.600 -0.095 0.000 2.205 206 M HA 0.365 5.038 4.480 0.321 0.000 0.344 206 M C -0.507 175.800 176.300 0.012 0.000 1.085 206 M CA -0.709 54.587 55.300 -0.008 0.000 1.001 206 M CB 1.887 34.510 32.600 0.038 0.000 1.626 206 M HN 0.026 nan 8.290 nan 0.000 0.442 207 V N 3.556 123.467 119.914 -0.005 0.000 2.487 207 V HA 0.475 4.787 4.120 0.321 0.000 0.298 207 V C -0.620 175.424 176.094 -0.083 0.000 1.028 207 V CA -0.986 61.310 62.300 -0.007 0.000 0.860 207 V CB 1.900 33.734 31.823 0.019 0.000 0.991 207 V HN 0.767 nan 8.190 nan 0.000 0.427 208 N N 2.592 121.254 118.700 -0.064 0.000 2.443 208 N HA 0.554 5.486 4.740 0.321 0.000 0.295 208 N C 0.890 176.300 175.510 -0.167 0.000 1.076 208 N CA -0.113 52.876 53.050 -0.101 0.000 0.919 208 N CB 2.100 40.568 38.487 -0.032 0.000 1.176 208 N HN 0.708 nan 8.380 nan 0.000 0.487 209 A N 1.238 123.909 122.820 -0.249 0.000 1.969 209 A HA 0.124 4.636 4.320 0.321 0.000 0.218 209 A C 1.277 178.912 177.584 0.085 0.000 1.169 209 A CA 1.652 53.557 52.037 -0.220 0.000 0.635 209 A CB -0.578 18.299 19.000 -0.207 0.000 0.810 209 A HN 0.642 nan 8.150 nan 0.000 0.445 210 G N -0.563 108.255 108.800 0.031 0.000 3.227 210 G HA2 0.430 4.582 3.960 0.321 0.000 0.171 210 G HA3 0.430 4.582 3.960 0.321 0.000 0.171 210 G C -0.099 174.830 174.900 0.047 0.000 1.463 210 G CA -0.568 44.562 45.100 0.051 0.000 1.016 210 G HN 0.357 nan 8.290 nan 0.000 0.594 211 K N 0.306 120.721 120.400 0.026 0.000 2.107 211 K HA 0.207 4.719 4.320 0.321 0.000 0.251 211 K C 1.359 177.964 176.600 0.008 0.000 1.012 211 K CA -0.218 56.079 56.287 0.017 0.000 0.920 211 K CB 1.478 33.983 32.500 0.008 0.000 1.033 211 K HN 0.540 nan 8.250 nan 0.000 0.478 212 K N 0.263 120.662 120.400 -0.002 0.000 2.296 212 K HA -0.029 4.484 4.320 0.321 0.000 0.200 212 K C -0.276 176.311 176.600 -0.021 0.000 1.048 212 K CA 0.886 57.165 56.287 -0.014 0.000 0.966 212 K CB 0.134 32.611 32.500 -0.038 0.000 0.754 212 K HN 0.346 nan 8.250 nan 0.000 0.466 213 E N 1.802 121.991 120.200 -0.019 0.000 2.398 213 E HA 0.203 4.746 4.350 0.321 0.000 0.263 213 E C 0.088 176.686 176.600 -0.004 0.000 1.046 213 E CA -0.092 56.297 56.400 -0.019 0.000 0.908 213 E CB 0.746 30.436 29.700 -0.017 0.000 0.963 213 E HN 0.435 nan 8.360 nan 0.000 0.431 214 I N -1.456 119.115 120.570 0.002 0.000 3.206 214 I HA 0.705 5.068 4.170 0.321 0.000 0.313 214 I C -0.641 175.493 176.117 0.028 0.000 1.103 214 I CA -1.343 59.972 61.300 0.025 0.000 0.985 214 I CB 2.282 40.317 38.000 0.058 0.000 1.240 214 I HN 0.281 nan 8.210 nan 0.000 0.464 215 R N 1.145 121.669 120.500 0.040 0.000 2.584 215 R HA 0.501 5.034 4.340 0.321 0.000 0.276 215 R C -1.551 174.780 176.300 0.051 0.000 1.046 215 R CA -0.355 55.767 56.100 0.037 0.000 0.906 215 R CB 2.389 32.703 30.300 0.023 0.000 1.215 215 R HN 0.884 nan 8.270 nan 0.000 0.449 216 T N 5.199 119.786 114.554 0.054 0.000 2.806 216 T HA 0.319 4.862 4.350 0.321 0.000 0.290 216 T C 0.524 175.248 174.700 0.040 0.000 0.966 216 T CA -0.596 61.539 62.100 0.058 0.000 1.060 216 T CB 0.823 69.727 68.868 0.061 0.000 0.927 216 T HN 0.328 nan 8.240 nan 0.000 0.485 217 M N 2.288 121.918 119.600 0.050 0.000 2.157 217 M HA 0.259 4.932 4.480 0.321 0.000 0.304 217 M C 1.433 177.752 176.300 0.031 0.000 1.171 217 M CA -0.064 55.262 55.300 0.043 0.000 1.157 217 M CB 0.012 32.648 32.600 0.060 0.000 1.403 217 M HN 0.568 nan 8.290 nan 0.000 0.473 218 K N 0.535 120.950 120.400 0.026 0.000 2.439 218 K HA -0.135 4.377 4.320 0.321 0.000 0.197 218 K C 0.876 177.486 176.600 0.016 0.000 1.041 218 K CA 0.983 57.277 56.287 0.012 0.000 0.970 218 K CB -0.191 32.316 32.500 0.012 0.000 0.773 218 K HN 0.609 nan 8.250 nan 0.000 0.479 219 D N -0.328 120.100 120.400 0.047 0.000 2.371 219 D HA -0.043 4.790 4.640 0.321 0.000 0.221 219 D C 1.182 177.508 176.300 0.044 0.000 0.986 219 D CA 0.872 54.920 54.000 0.080 0.000 0.899 219 D CB -0.124 40.760 40.800 0.139 0.000 0.902 219 D HN 0.203 nan 8.370 nan 0.000 0.530 220 G N -1.022 107.752 108.800 -0.044 0.000 2.179 220 G HA2 -0.322 3.831 3.960 0.321 0.000 0.260 220 G HA3 -0.322 3.831 3.960 0.321 0.000 0.260 220 G C 0.562 175.219 174.900 -0.405 0.000 0.977 220 G CA 0.428 45.383 45.100 -0.242 0.000 0.641 220 G HN 0.437 nan 8.290 nan 0.000 0.533 221 W N -0.530 120.823 121.300 0.089 0.000 4.168 221 W HA 0.319 5.164 4.660 0.309 0.000 0.211 221 W C 1.172 177.772 176.519 0.134 0.000 1.002 221 W CA 0.508 57.935 57.345 0.136 0.000 1.903 221 W CB 0.045 29.611 29.460 0.178 0.000 0.828 221 W HN 0.141 nan 8.180 nan 0.000 0.876 222 T N 2.837 117.595 114.554 0.339 0.000 2.888 222 T HA 0.293 4.836 4.350 0.321 0.000 0.301 222 T C -0.149 174.620 174.700 0.115 0.000 1.001 222 T CA 0.237 62.463 62.100 0.209 0.000 1.147 222 T CB 0.971 69.930 68.868 0.153 0.000 0.931 222 T HN -0.347 nan 8.240 nan 0.000 0.541 223 V N 5.055 124.994 119.914 0.043 0.000 2.417 223 V HA 0.455 4.767 4.120 0.321 0.000 0.291 223 V C 0.177 176.275 176.094 0.007 0.000 1.024 223 V CA -0.748 61.556 62.300 0.006 0.000 0.861 223 V CB 1.594 33.359 31.823 -0.096 0.000 0.985 223 V HN 0.757 nan 8.190 nan 0.000 0.436 224 K N 1.586 122.001 120.400 0.023 0.000 2.350 224 K HA 0.604 5.117 4.320 0.321 0.000 0.241 224 K C -0.083 176.526 176.600 0.016 0.000 0.994 224 K CA -0.774 55.522 56.287 0.015 0.000 0.839 224 K CB 2.093 34.604 32.500 0.018 0.000 1.244 224 K HN 0.789 nan 8.250 nan 0.000 0.443 225 T N -1.230 113.327 114.554 0.006 0.000 2.916 225 T HA 0.035 4.578 4.350 0.321 0.000 0.303 225 T C 1.076 175.779 174.700 0.007 0.000 1.025 225 T CA -0.248 61.854 62.100 0.004 0.000 1.142 225 T CB 1.043 69.907 68.868 -0.006 0.000 0.947 225 T HN 0.667 nan 8.240 nan 0.000 0.544 226 K N 1.313 121.717 120.400 0.006 0.000 2.097 226 K HA -0.165 4.347 4.320 0.321 0.000 0.206 226 K C 1.376 177.979 176.600 0.004 0.000 1.049 226 K CA 1.819 58.109 56.287 0.006 0.000 0.933 226 K CB -0.160 32.342 32.500 0.003 0.000 0.717 226 K HN 0.865 nan 8.250 nan 0.000 0.442 227 D N -0.511 119.891 120.400 0.003 0.000 2.339 227 D HA -0.045 4.788 4.640 0.321 0.000 0.217 227 D C -0.101 176.200 176.300 0.003 0.000 1.050 227 D CA -0.005 53.997 54.000 0.004 0.000 0.856 227 D CB -0.032 40.771 40.800 0.005 0.000 0.922 227 D HN 0.171 nan 8.370 nan 0.000 0.518 228 R N -0.351 120.150 120.500 0.001 0.000 3.953 228 R HA -0.160 4.373 4.340 0.321 0.000 0.340 228 R C -0.002 176.295 176.300 -0.005 0.000 1.195 228 R CA 0.869 56.969 56.100 -0.000 0.000 0.929 228 R CB -2.776 27.525 30.300 0.002 0.000 1.402 228 R HN 0.502 nan 8.270 nan 0.000 0.540 229 S N 0.238 115.933 115.700 -0.008 0.000 2.600 229 S HA 0.416 5.079 4.470 0.321 0.000 0.265 229 S C 0.837 175.415 174.600 -0.036 0.000 1.325 229 S CA -0.858 57.332 58.200 -0.018 0.000 1.002 229 S CB 1.132 64.323 63.200 -0.015 0.000 0.921 229 S HN 0.265 nan 8.310 nan 0.000 0.554 230 L N 1.691 122.881 121.223 -0.055 0.000 2.467 230 L HA 0.358 4.891 4.340 0.321 0.000 0.270 230 L C 0.735 177.543 176.870 -0.104 0.000 1.205 230 L CA -0.079 54.716 54.840 -0.075 0.000 0.828 230 L CB 0.854 42.858 42.059 -0.090 0.000 1.101 230 L HN 0.814 nan 8.230 nan 0.000 0.479 231 S N 0.969 116.615 115.700 -0.090 0.000 2.541 231 S HA 0.851 5.514 4.470 0.321 0.000 0.280 231 S C -1.006 173.540 174.600 -0.090 0.000 1.112 231 S CA -0.373 57.772 58.200 -0.093 0.000 0.925 231 S CB 1.754 64.921 63.200 -0.056 0.000 1.067 231 S HN 0.733 nan 8.310 nan 0.000 0.479 232 A N 2.837 125.601 122.820 -0.093 0.000 2.515 232 A HA 0.878 5.390 4.320 0.321 0.000 0.296 232 A C -1.055 176.495 177.584 -0.058 0.000 1.094 232 A CA -0.629 51.357 52.037 -0.084 0.000 0.718 232 A CB 1.943 20.904 19.000 -0.066 0.000 1.307 232 A HN 0.782 nan 8.150 nan 0.000 0.408 233 Q N 0.109 119.847 119.800 -0.102 0.000 2.377 233 Q HA 0.653 5.186 4.340 0.321 0.000 0.279 233 Q C -2.330 173.565 176.000 -0.174 0.000 1.049 233 Q CA -0.463 55.300 55.803 -0.066 0.000 0.825 233 Q CB 1.931 30.633 28.738 -0.059 0.000 1.401 233 Q HN 0.724 nan 8.270 nan 0.000 0.404 234 Y N 0.332 120.577 120.300 -0.092 0.000 2.553 234 Y HA 0.506 5.247 4.550 0.318 0.000 0.347 234 Y C -0.755 175.084 175.900 -0.102 0.000 1.019 234 Y CA -0.706 57.320 58.100 -0.123 0.000 1.032 234 Y CB 2.542 40.904 38.460 -0.163 0.000 1.284 234 Y HN 0.656 nan 8.280 nan 0.000 0.466 235 E N 1.484 121.696 120.200 0.020 0.000 2.308 235 E HA 0.428 4.971 4.350 0.321 0.000 0.275 235 E C -1.926 174.613 176.600 -0.102 0.000 0.890 235 E CA -0.683 55.730 56.400 0.022 0.000 0.754 235 E CB 1.357 31.104 29.700 0.078 0.000 1.207 235 E HN 0.672 nan 8.360 nan 0.000 0.426 236 H N 1.274 120.413 119.070 0.115 0.000 2.768 236 H HA 0.373 5.120 4.556 0.318 0.000 0.371 236 H C -0.894 174.448 175.328 0.023 0.000 1.151 236 H CA -0.548 55.543 56.048 0.071 0.000 1.165 236 H CB 2.328 32.126 29.762 0.059 0.000 1.722 236 H HN 0.415 nan 8.280 nan 0.000 0.543 237 T N 3.599 118.245 114.554 0.155 0.000 2.837 237 T HA 0.474 5.016 4.350 0.321 0.000 0.285 237 T C 0.470 175.130 174.700 -0.068 0.000 0.984 237 T CA -0.504 61.609 62.100 0.021 0.000 1.049 237 T CB 0.199 69.093 68.868 0.044 0.000 0.947 237 T HN 0.457 nan 8.240 nan 0.000 0.472 238 I N 0.692 121.138 120.570 -0.207 0.000 3.042 238 I HA 0.887 5.250 4.170 0.321 0.000 0.310 238 I C -0.954 174.978 176.117 -0.307 0.000 1.117 238 I CA -1.297 59.834 61.300 -0.282 0.000 1.003 238 I CB 1.881 39.647 38.000 -0.390 0.000 1.228 238 I HN 0.388 nan 8.210 nan 0.000 0.443 239 V N 4.785 124.565 119.914 -0.224 0.000 2.555 239 V HA 0.598 4.911 4.120 0.321 0.000 0.302 239 V C -0.508 175.500 176.094 -0.143 0.000 1.038 239 V CA -0.723 61.478 62.300 -0.165 0.000 0.887 239 V CB 2.025 33.791 31.823 -0.096 0.000 0.991 239 V HN 0.708 nan 8.190 nan 0.000 0.434 240 V N 6.675 126.534 119.914 -0.090 0.000 2.508 240 V HA 0.350 4.663 4.120 0.321 0.000 0.281 240 V C 0.854 176.942 176.094 -0.010 0.000 1.041 240 V CA 0.497 62.785 62.300 -0.020 0.000 1.016 240 V CB 0.979 32.841 31.823 0.065 0.000 0.984 240 V HN 1.089 nan 8.190 nan 0.000 0.478 241 T N 0.272 114.821 114.554 -0.007 0.000 2.922 241 T HA 0.306 4.849 4.350 0.321 0.000 0.281 241 T C 0.698 175.404 174.700 0.010 0.000 1.005 241 T CA -0.682 61.415 62.100 -0.005 0.000 0.982 241 T CB 1.217 70.077 68.868 -0.013 0.000 1.158 241 T HN 0.476 nan 8.240 nan 0.000 0.566 242 D N 1.082 121.486 120.400 0.007 0.000 2.263 242 D HA -0.052 4.781 4.640 0.321 0.000 0.208 242 D C 1.097 177.410 176.300 0.021 0.000 0.971 242 D CA 1.306 55.312 54.000 0.011 0.000 0.867 242 D CB -0.153 40.651 40.800 0.006 0.000 0.929 242 D HN 0.762 nan 8.370 nan 0.000 0.492 243 N N -1.193 117.527 118.700 0.032 0.000 2.307 243 N HA 0.265 5.197 4.740 0.321 0.000 0.248 243 N C 0.549 176.138 175.510 0.132 0.000 1.322 243 N CA 0.073 53.161 53.050 0.063 0.000 0.861 243 N CB 0.904 39.423 38.487 0.054 0.000 1.303 243 N HN 0.110 nan 8.380 nan 0.000 0.498 244 G N -0.437 108.427 108.800 0.107 0.000 2.600 244 G HA2 0.346 4.499 3.960 0.321 0.000 0.103 244 G HA3 0.346 4.499 3.960 0.321 0.000 0.103 244 G C -1.630 173.309 174.900 0.066 0.000 1.090 244 G CA -0.045 45.161 45.100 0.177 0.000 1.090 244 G HN 0.856 nan 8.290 nan 0.000 0.500 245 C N -1.160 118.156 119.300 0.027 0.000 3.291 245 C HA 0.908 5.561 4.460 0.321 0.000 0.316 245 C C -0.931 174.016 174.990 -0.072 0.000 1.391 245 C CA -0.633 58.361 59.018 -0.040 0.000 1.394 245 C CB 1.341 29.040 27.740 -0.068 0.000 1.744 245 C HN 1.112 nan 8.230 nan 0.000 0.461 246 E N 0.669 120.809 120.200 -0.101 0.000 2.224 246 E HA 0.642 5.185 4.350 0.321 0.000 0.265 246 E C -1.368 175.145 176.600 -0.145 0.000 0.878 246 E CA -0.607 55.726 56.400 -0.113 0.000 0.759 246 E CB 1.403 31.048 29.700 -0.093 0.000 1.164 246 E HN 0.700 nan 8.360 nan 0.000 0.414 247 I N 6.405 126.872 120.570 -0.172 0.000 2.322 247 I HA 0.077 4.440 4.170 0.321 0.000 0.292 247 I C 1.035 177.045 176.117 -0.179 0.000 1.060 247 I CA -0.135 61.030 61.300 -0.225 0.000 1.309 247 I CB 0.808 38.593 38.000 -0.358 0.000 1.415 247 I HN 0.644 nan 8.210 nan 0.000 0.492 248 L N 4.524 125.671 121.223 -0.126 0.000 2.418 248 L HA -0.014 4.518 4.340 0.321 0.000 0.218 248 L C 1.614 178.467 176.870 -0.029 0.000 1.125 248 L CA 0.719 55.516 54.840 -0.071 0.000 0.835 248 L CB -0.419 41.611 42.059 -0.050 0.000 0.953 248 L HN 0.729 nan 8.230 nan 0.000 0.454 249 T N -2.753 111.796 114.554 -0.007 0.000 3.248 249 T HA 0.264 4.807 4.350 0.321 0.000 0.271 249 T C 0.118 174.885 174.700 0.112 0.000 1.005 249 T CA -0.385 61.782 62.100 0.112 0.000 0.902 249 T CB -0.117 68.907 68.868 0.259 0.000 1.102 249 T HN -0.080 nan 8.240 nan 0.000 0.548 250 L N 2.689 123.867 121.223 -0.075 0.000 2.490 250 L HA 0.351 4.884 4.340 0.321 0.000 0.274 250 L C 0.354 177.260 176.870 0.061 0.000 1.201 250 L CA 0.325 55.122 54.840 -0.071 0.000 0.869 250 L CB 0.357 42.331 42.059 -0.143 0.000 1.123 250 L HN 0.247 nan 8.230 nan 0.000 0.484 251 R N 3.179 123.750 120.500 0.119 0.000 2.758 251 R HA 0.283 4.816 4.340 0.321 0.000 0.265 251 R C 0.721 177.060 176.300 0.066 0.000 1.016 251 R CA -0.892 55.267 56.100 0.098 0.000 1.040 251 R CB 0.972 31.345 30.300 0.121 0.000 1.152 251 R HN 0.552 nan 8.270 nan 0.000 0.503 252 K N 0.994 121.427 120.400 0.054 0.000 2.152 252 K HA -0.180 4.333 4.320 0.321 0.000 0.206 252 K C 0.825 177.452 176.600 0.046 0.000 1.048 252 K CA 2.143 58.454 56.287 0.040 0.000 0.933 252 K CB 0.051 32.572 32.500 0.035 0.000 0.721 252 K HN 0.604 nan 8.250 nan 0.000 0.447 253 D N -0.113 120.323 120.400 0.060 0.000 2.340 253 D HA -0.057 4.776 4.640 0.321 0.000 0.220 253 D C -0.069 176.284 176.300 0.089 0.000 1.039 253 D CA 0.073 54.109 54.000 0.060 0.000 0.866 253 D CB -0.250 40.578 40.800 0.046 0.000 0.913 253 D HN 0.031 nan 8.370 nan 0.000 0.523 254 D N 0.509 120.981 120.400 0.121 0.000 2.400 254 D HA 0.040 4.873 4.640 0.321 0.000 0.238 254 D C 0.798 177.170 176.300 0.119 0.000 1.157 254 D CA 0.840 54.953 54.000 0.189 0.000 0.889 254 D CB 1.260 42.166 40.800 0.177 0.000 1.199 254 D HN 0.234 nan 8.370 nan 0.000 0.436 255 T N -0.951 113.708 114.554 0.175 0.000 3.339 255 T HA 0.378 4.921 4.350 0.321 0.000 0.292 255 T C 0.364 175.039 174.700 -0.041 0.000 1.012 255 T CA -0.468 61.685 62.100 0.089 0.000 0.937 255 T CB -0.160 68.794 68.868 0.144 0.000 1.164 255 T HN 0.288 nan 8.240 nan 0.000 0.509 256 I N 1.961 122.378 120.570 -0.256 0.000 2.646 256 I HA 0.565 4.928 4.170 0.321 0.000 0.299 256 I C -2.515 173.440 176.117 -0.271 0.000 1.036 256 I CA -2.949 58.105 61.300 -0.410 0.000 1.074 256 I CB 2.411 39.856 38.000 -0.924 0.000 1.258 256 I HN -0.057 nan 8.210 nan 0.000 0.430 257 P HA 0.162 nan 4.420 nan 0.000 0.269 257 P C 0.030 177.221 177.300 -0.181 0.000 1.209 257 P CA -0.197 62.805 63.100 -0.163 0.000 0.776 257 P CB 0.910 32.527 31.700 -0.138 0.000 0.876 258 A N 3.230 125.962 122.820 -0.147 0.000 1.902 258 A HA -0.068 4.445 4.320 0.321 0.000 0.217 258 A C 1.026 178.527 177.584 -0.139 0.000 1.181 258 A CA 1.239 53.187 52.037 -0.149 0.000 0.623 258 A CB -0.759 18.175 19.000 -0.110 0.000 0.818 258 A HN 0.562 nan 8.150 nan 0.000 0.443 259 I N 0.403 120.903 120.570 -0.117 0.000 2.389 259 I HA 0.345 4.708 4.170 0.321 0.000 0.288 259 I C -1.130 174.918 176.117 -0.114 0.000 0.999 259 I CA -0.317 60.921 61.300 -0.103 0.000 1.129 259 I CB 1.687 39.638 38.000 -0.081 0.000 1.288 259 I HN 0.092 nan 8.210 nan 0.000 0.444 260 I N 5.525 126.028 120.570 -0.113 0.000 2.330 260 I HA 0.290 4.653 4.170 0.321 0.000 0.289 260 I C -0.202 175.831 176.117 -0.141 0.000 1.001 260 I CA -0.051 61.161 61.300 -0.146 0.000 1.193 260 I CB 1.412 39.336 38.000 -0.127 0.000 1.345 260 I HN 0.479 nan 8.210 nan 0.000 0.461 261 S N 4.650 120.228 115.700 -0.205 0.000 2.478 261 S HA 0.400 5.062 4.470 0.321 0.000 0.312 261 S C 0.260 174.702 174.600 -0.263 0.000 1.094 261 S CA -0.621 57.494 58.200 -0.142 0.000 1.081 261 S CB 0.963 64.111 63.200 -0.087 0.000 1.007 261 S HN 0.526 nan 8.310 nan 0.000 0.475 262 H N 0.772 119.827 119.070 -0.024 0.000 2.505 262 H HA 0.221 4.969 4.556 0.321 0.000 0.289 262 H C -0.578 174.741 175.328 -0.015 0.000 1.052 262 H CA -0.121 55.916 56.048 -0.018 0.000 1.156 262 H CB 0.346 30.100 29.762 -0.014 0.000 1.507 262 H HN 0.463 nan 8.280 nan 0.000 0.548 263 D N 1.223 121.653 120.400 0.049 0.000 2.253 263 D HA 0.106 4.939 4.640 0.321 0.000 0.249 263 D C 0.794 177.098 176.300 0.007 0.000 1.049 263 D CA -0.229 53.789 54.000 0.029 0.000 0.929 263 D CB 1.576 42.385 40.800 0.016 0.000 1.176 263 D HN 0.093 nan 8.370 nan 0.000 0.437 264 E N 0.000 120.205 120.200 0.008 0.000 2.725 264 E HA 0.000 4.543 4.350 0.321 0.000 0.291 264 E CA 0.000 56.400 56.400 0.000 0.000 0.976 264 E CB 0.000 29.702 29.700 0.004 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440