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 1edg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYDASLIPNL QIPQKNIPNN DGMNFVKGLR LGWNLGNTFD AFNGTNITNE DATA SEQUENCE LDYETSWSGI KTTKQMIDAI KQKGFNTVRI PVSWHPHVSG SDYKISDVWM DATA SEQUENCE NRVQEVVNYC IDNKMYVILN THHDVDKVKG YFPSSQYMAS SKKYITSVWA DATA SEQUENCE QIAARFANYD EHLIFEGMNE PRLVGHANEW WPELTNSDVV DSINCINQLN DATA SEQUENCE QDFVNTVRAT GGKNASRYLM CPGYVASPDG ATNDYFRMPN DISGNNNKII DATA SEQUENCE VSVHAYCPWN FAGLAMADGG TNAWNINDSK DQSEVTWFMD NIYNKYTSRG DATA SEQUENCE IPVIIGECGA VDKNNLKTRV EYMSYYVAQA KARGILCILW DNNNFSGTGE DATA SEQUENCE LFGFFDRRSC QFKFPEIIDG MVKYAFGLIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.376 176.300 0.126 0.000 1.140 1 M CA 0.000 55.355 55.300 0.093 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 Y N 1.796 122.121 120.300 0.041 0.000 2.632 2 Y HA 0.181 4.830 4.550 0.164 0.000 0.329 2 Y C -0.316 175.616 175.900 0.053 0.000 1.174 2 Y CA 0.889 59.021 58.100 0.053 0.000 1.469 2 Y CB 0.403 38.890 38.460 0.046 0.000 1.242 2 Y HN 0.499 nan 8.280 nan 0.000 0.540 3 D N 5.320 125.467 120.400 -0.421 0.000 2.438 3 D HA 0.326 5.046 4.640 0.134 0.000 0.257 3 D C 0.376 176.432 176.300 -0.406 0.000 1.148 3 D CA 0.068 53.911 54.000 -0.261 0.000 0.902 3 D CB 0.956 41.687 40.800 -0.115 0.000 1.062 3 D HN 0.723 nan 8.370 nan 0.000 0.518 4 A N 2.312 124.958 122.820 -0.290 0.000 2.121 4 A HA -0.108 4.292 4.320 0.134 0.000 0.218 4 A C 1.994 179.554 177.584 -0.041 0.000 1.154 4 A CA 1.432 53.392 52.037 -0.129 0.000 0.679 4 A CB -0.332 18.759 19.000 0.152 0.000 0.795 4 A HN 0.528 nan 8.150 nan 0.000 0.458 5 S N -0.241 115.442 115.700 -0.029 0.000 2.507 5 S HA 0.012 4.562 4.470 0.134 0.000 0.235 5 S C 1.613 176.220 174.600 0.011 0.000 0.988 5 S CA 0.937 59.141 58.200 0.005 0.000 0.944 5 S CB -0.610 62.597 63.200 0.011 0.000 0.762 5 S HN 0.505 nan 8.310 nan 0.000 0.526 6 L N 0.502 121.719 121.223 -0.011 0.000 2.217 6 L HA 0.239 4.659 4.340 0.134 0.000 0.211 6 L C 0.797 177.703 176.870 0.061 0.000 1.107 6 L CA 0.456 55.309 54.840 0.022 0.000 0.783 6 L CB -0.509 41.556 42.059 0.009 0.000 0.919 6 L HN 0.318 nan 8.230 nan 0.000 0.442 7 I N 2.675 123.282 120.570 0.060 0.000 2.517 7 I HA 0.048 4.298 4.170 0.134 0.000 0.285 7 I C -1.613 174.588 176.117 0.140 0.000 1.106 7 I CA -1.531 59.839 61.300 0.117 0.000 1.402 7 I CB 0.279 38.345 38.000 0.109 0.000 1.399 7 I HN -0.058 nan 8.210 nan 0.000 0.535 8 P HA 0.019 nan 4.420 nan 0.000 0.274 8 P C -0.859 176.560 177.300 0.199 0.000 1.231 8 P CA -0.428 62.760 63.100 0.148 0.000 0.790 8 P CB 0.760 32.537 31.700 0.127 0.000 0.951 9 N N 2.639 121.427 118.700 0.146 0.000 2.462 9 N HA 0.240 5.060 4.740 0.134 0.000 0.242 9 N C -0.963 174.620 175.510 0.122 0.000 1.010 9 N CA -0.197 52.953 53.050 0.166 0.000 0.939 9 N CB -0.236 38.313 38.487 0.103 0.000 1.127 9 N HN 0.339 nan 8.380 nan 0.000 0.509 10 L N 2.229 123.535 121.223 0.138 0.000 2.346 10 L HA 0.451 4.872 4.340 0.134 0.000 0.274 10 L C 0.018 176.914 176.870 0.044 0.000 1.007 10 L CA -0.789 54.038 54.840 -0.022 0.000 0.818 10 L CB 2.087 43.937 42.059 -0.348 0.000 1.284 10 L HN 0.217 nan 8.230 nan 0.000 0.424 11 Q N 3.831 123.633 119.800 0.003 0.000 3.122 11 Q HA 0.394 4.814 4.340 0.134 0.000 0.282 11 Q C -0.897 175.084 176.000 -0.032 0.000 0.947 11 Q CA -0.399 55.411 55.803 0.011 0.000 0.812 11 Q CB 1.591 30.341 28.738 0.021 0.000 1.333 11 Q HN 0.415 nan 8.270 nan 0.000 0.430 12 I N 2.462 122.988 120.570 -0.074 0.000 2.416 12 I HA 0.270 4.520 4.170 0.134 0.000 0.288 12 I C -1.768 174.294 176.117 -0.092 0.000 1.051 12 I CA -2.295 58.938 61.300 -0.112 0.000 1.375 12 I CB 0.127 38.006 38.000 -0.201 0.000 1.407 12 I HN 0.051 nan 8.210 nan 0.000 0.516 13 P HA 0.113 nan 4.420 nan 0.000 0.267 13 P C -0.291 176.953 177.300 -0.095 0.000 1.205 13 P CA -0.275 62.782 63.100 -0.072 0.000 0.765 13 P CB 0.431 32.091 31.700 -0.066 0.000 0.828 14 Q N 3.026 122.786 119.800 -0.067 0.000 2.304 14 Q HA 0.129 4.549 4.340 0.134 0.000 0.260 14 Q C -0.387 175.570 176.000 -0.071 0.000 0.965 14 Q CA 0.388 56.151 55.803 -0.066 0.000 0.898 14 Q CB 0.490 29.215 28.738 -0.022 0.000 1.196 14 Q HN 0.241 nan 8.270 nan 0.000 0.402 15 K N 2.975 123.308 120.400 -0.112 0.000 2.090 15 K HA 0.219 4.619 4.320 0.134 0.000 0.250 15 K C -0.282 176.341 176.600 0.038 0.000 1.004 15 K CA -0.861 55.357 56.287 -0.115 0.000 0.919 15 K CB 0.617 32.858 32.500 -0.432 0.000 1.045 15 K HN 0.663 nan 8.250 nan 0.000 0.471 16 N N 1.454 120.228 118.700 0.122 0.000 2.475 16 N HA 0.111 4.932 4.740 0.134 0.000 0.267 16 N C -1.395 174.236 175.510 0.202 0.000 1.169 16 N CA 0.167 53.301 53.050 0.141 0.000 0.947 16 N CB 0.174 38.731 38.487 0.116 0.000 1.061 16 N HN 0.330 nan 8.380 nan 0.000 0.466 17 I N 4.344 124.996 120.570 0.136 0.000 2.533 17 I HA 0.364 4.614 4.170 0.134 0.000 0.290 17 I C -2.070 174.087 176.117 0.067 0.000 1.056 17 I CA -2.032 59.341 61.300 0.122 0.000 1.057 17 I CB 2.063 40.146 38.000 0.137 0.000 1.240 17 I HN 0.549 nan 8.210 nan 0.000 0.423 18 P HA 0.073 nan 4.420 nan 0.000 0.265 18 P C -0.614 176.702 177.300 0.027 0.000 1.193 18 P CA -0.178 62.940 63.100 0.030 0.000 0.765 18 P CB 0.339 32.051 31.700 0.021 0.000 0.823 19 N N 3.060 121.773 118.700 0.022 0.000 2.968 19 N HA 0.043 4.864 4.740 0.134 0.000 0.271 19 N C -0.611 174.909 175.510 0.017 0.000 1.174 19 N CA -0.373 52.687 53.050 0.017 0.000 1.096 19 N CB -0.936 37.560 38.487 0.016 0.000 1.403 19 N HN 0.349 nan 8.380 nan 0.000 0.522 20 N N -0.041 118.670 118.700 0.020 0.000 2.545 20 N HA 0.349 5.170 4.740 0.134 0.000 0.289 20 N C 0.195 175.727 175.510 0.037 0.000 1.279 20 N CA -0.647 52.419 53.050 0.026 0.000 0.824 20 N CB 0.603 39.107 38.487 0.027 0.000 1.395 20 N HN -0.152 nan 8.380 nan 0.000 0.526 21 D N -0.327 120.104 120.400 0.051 0.000 2.104 21 D HA -0.074 4.646 4.640 0.134 0.000 0.194 21 D C 1.759 178.136 176.300 0.128 0.000 0.994 21 D CA 2.061 56.113 54.000 0.086 0.000 0.830 21 D CB -0.790 40.061 40.800 0.086 0.000 0.959 21 D HN 0.785 nan 8.370 nan 0.000 0.452 22 G N 0.751 109.629 108.800 0.131 0.000 2.433 22 G HA2 -0.238 3.802 3.960 0.134 0.000 0.216 22 G HA3 -0.238 3.802 3.960 0.134 0.000 0.216 22 G C 1.515 176.453 174.900 0.063 0.000 1.186 22 G CA 0.858 46.049 45.100 0.151 0.000 0.779 22 G HN 0.120 nan 8.290 nan 0.000 0.543 23 M N 1.098 120.716 119.600 0.030 0.000 2.229 23 M HA 0.024 4.584 4.480 0.134 0.000 0.264 23 M C 2.091 178.331 176.300 -0.101 0.000 1.063 23 M CA 0.633 55.918 55.300 -0.025 0.000 1.114 23 M CB -1.266 31.334 32.600 -0.000 0.000 1.387 23 M HN 0.140 nan 8.290 nan 0.000 0.420 24 N N 0.034 118.699 118.700 -0.058 0.000 2.270 24 N HA -0.102 4.719 4.740 0.134 0.000 0.181 24 N C 1.621 177.043 175.510 -0.146 0.000 1.016 24 N CA 0.847 53.837 53.050 -0.100 0.000 0.870 24 N CB -0.388 38.081 38.487 -0.031 0.000 0.979 24 N HN 0.296 nan 8.380 nan 0.000 0.431 25 F N 1.912 121.706 119.950 -0.260 0.000 2.102 25 F HA -0.141 4.467 4.527 0.135 0.000 0.298 25 F C 2.165 177.667 175.800 -0.497 0.000 1.105 25 F CA 0.981 58.746 58.000 -0.392 0.000 1.239 25 F CB -0.412 38.248 39.000 -0.567 0.000 0.991 25 F HN -0.242 nan 8.300 nan 0.000 0.474 26 V N 0.864 120.549 119.914 -0.380 0.000 2.343 26 V HA -0.330 3.870 4.120 0.134 0.000 0.247 26 V C 2.351 178.039 176.094 -0.676 0.000 1.051 26 V CA 2.292 64.312 62.300 -0.466 0.000 1.036 26 V CB -0.722 30.964 31.823 -0.227 0.000 0.654 26 V HN 0.305 nan 8.190 nan 0.000 0.451 27 K N 0.222 120.144 120.400 -0.796 0.000 2.103 27 K HA -0.136 4.264 4.320 0.134 0.000 0.207 27 K C 2.208 178.429 176.600 -0.631 0.000 1.048 27 K CA 1.474 57.090 56.287 -1.119 0.000 0.930 27 K CB -0.645 31.395 32.500 -0.767 0.000 0.716 27 K HN 0.569 nan 8.250 nan 0.000 0.444 28 G N 1.295 109.769 108.800 -0.544 0.000 2.448 28 G HA2 -0.195 3.845 3.960 0.134 0.000 0.219 28 G HA3 -0.195 3.845 3.960 0.134 0.000 0.219 28 G C 1.403 175.997 174.900 -0.510 0.000 1.127 28 G CA 0.404 45.235 45.100 -0.449 0.000 0.766 28 G HN 0.111 nan 8.290 nan 0.000 0.552 29 L N -1.269 119.533 121.223 -0.703 0.000 2.201 29 L HA 0.010 4.430 4.340 0.134 0.000 0.212 29 L C 2.228 179.023 176.870 -0.126 0.000 1.105 29 L CA 1.136 55.661 54.840 -0.525 0.000 0.775 29 L CB -0.339 41.415 42.059 -0.508 0.000 0.913 29 L HN 0.359 nan 8.230 nan 0.000 0.440 30 R N -0.999 119.467 120.500 -0.057 0.000 1.252 30 R HA -0.299 4.121 4.340 0.134 0.000 0.031 30 R C -0.175 176.249 176.300 0.205 0.000 0.958 30 R CA 2.218 58.407 56.100 0.149 0.000 1.965 30 R CB -0.694 29.651 30.300 0.075 0.000 0.201 30 R HN 0.224 nan 8.270 nan 0.000 0.724 31 L N -1.023 120.289 121.223 0.149 0.000 2.592 31 L HA 0.641 5.061 4.340 0.134 0.000 0.258 31 L C -0.781 176.297 176.870 0.347 0.000 0.926 31 L CA 0.330 55.276 54.840 0.178 0.000 0.885 31 L CB 1.803 43.865 42.059 0.006 0.000 1.380 31 L HN 0.381 nan 8.230 nan 0.000 0.415 32 G N 1.438 110.473 108.800 0.392 0.000 2.568 32 G HA2 0.620 4.660 3.960 0.134 0.000 0.313 32 G HA3 0.620 4.660 3.960 0.134 0.000 0.313 32 G C -2.475 172.661 174.900 0.394 0.000 1.227 32 G CA -0.585 44.755 45.100 0.399 0.000 0.979 32 G HN 0.753 nan 8.290 nan 0.000 0.486 33 W N 0.815 122.073 121.300 -0.071 0.000 2.998 33 W HA 0.515 5.250 4.660 0.124 0.000 0.335 33 W C -0.925 175.507 176.519 -0.147 0.000 1.110 33 W CA -0.883 56.275 57.345 -0.311 0.000 1.230 33 W CB 1.739 30.715 29.460 -0.807 0.000 1.405 33 W HN 0.358 nan 8.180 nan 0.000 0.493 34 N N 5.197 123.458 118.700 -0.732 0.000 2.455 34 N HA 0.271 5.091 4.740 0.134 0.000 0.280 34 N C -0.743 173.955 175.510 -1.353 0.000 1.055 34 N CA -0.413 52.205 53.050 -0.719 0.000 0.961 34 N CB 1.731 39.918 38.487 -0.501 0.000 1.121 34 N HN 0.552 nan 8.380 nan 0.000 0.476 35 L N 2.865 123.606 121.223 -0.802 0.000 2.423 35 L HA 0.224 4.644 4.340 0.134 0.000 0.249 35 L C 0.837 177.350 176.870 -0.595 0.000 1.276 35 L CA -0.343 54.101 54.840 -0.660 0.000 1.199 35 L CB -0.674 41.306 42.059 -0.131 0.000 1.407 35 L HN 0.507 nan 8.230 nan 0.000 0.410 36 G N 1.009 109.238 108.800 -0.951 0.000 2.544 36 G HA2 -0.008 4.033 3.960 0.134 0.000 0.242 36 G HA3 -0.008 4.033 3.960 0.134 0.000 0.242 36 G C 0.534 175.203 174.900 -0.384 0.000 1.247 36 G CA -0.349 44.110 45.100 -1.068 0.000 0.840 36 G HN 0.741 nan 8.290 nan 0.000 0.578 37 N N -0.502 118.205 118.700 0.012 0.000 2.710 37 N HA -0.163 4.657 4.740 0.134 0.000 0.249 37 N C 0.997 176.579 175.510 0.121 0.000 1.059 37 N CA 1.453 54.698 53.050 0.325 0.000 0.720 37 N CB -0.939 37.781 38.487 0.388 0.000 0.983 37 N HN 0.577 nan 8.380 nan 0.000 0.544 38 T N -1.736 112.786 114.554 -0.053 0.000 3.066 38 T HA 0.257 4.687 4.350 0.134 0.000 0.176 38 T C 1.187 175.745 174.700 -0.238 0.000 0.826 38 T CA -0.052 61.916 62.100 -0.220 0.000 1.280 38 T CB -0.390 68.276 68.868 -0.337 0.000 2.214 38 T HN 0.050 nan 8.240 nan 0.000 0.399 39 F N 3.016 122.932 119.950 -0.057 0.000 2.641 39 F HA 0.037 4.645 4.527 0.134 0.000 0.298 39 F C 2.059 177.874 175.800 0.024 0.000 1.146 39 F CA 0.424 58.425 58.000 0.001 0.000 1.464 39 F CB -0.495 38.373 39.000 -0.219 0.000 1.101 39 F HN 0.375 nan 8.300 nan 0.000 0.585 40 D N 0.003 120.446 120.400 0.070 0.000 2.355 40 D HA 0.071 4.791 4.640 0.134 0.000 0.218 40 D C 0.984 177.289 176.300 0.009 0.000 1.004 40 D CA 0.289 54.324 54.000 0.058 0.000 0.880 40 D CB -0.465 40.277 40.800 -0.097 0.000 0.911 40 D HN 0.132 nan 8.370 nan 0.000 0.528 41 A N 0.724 123.304 122.820 -0.400 0.000 2.477 41 A HA 0.325 4.725 4.320 0.134 0.000 0.246 41 A C 0.174 177.411 177.584 -0.578 0.000 1.078 41 A CA -0.385 50.843 52.037 -1.348 0.000 0.770 41 A CB -0.328 17.855 19.000 -1.362 0.000 1.011 41 A HN 0.353 nan 8.150 nan 0.000 0.494 42 F N 0.572 120.206 119.950 -0.528 0.000 2.781 42 F HA 0.370 4.977 4.527 0.133 0.000 0.322 42 F C -0.032 175.856 175.800 0.146 0.000 1.108 42 F CA -0.650 57.231 58.000 -0.197 0.000 1.179 42 F CB -0.284 38.678 39.000 -0.063 0.000 1.072 42 F HN 0.547 nan 8.300 nan 0.000 0.545 43 N N -0.304 118.384 118.700 -0.020 0.000 3.106 43 N HA 0.784 5.604 4.740 0.134 0.000 0.253 43 N C -0.702 174.904 175.510 0.160 0.000 1.506 43 N CA -0.363 52.779 53.050 0.152 0.000 0.876 43 N CB 1.399 39.953 38.487 0.111 0.000 1.452 43 N HN 0.291 nan 8.380 nan 0.000 0.542 44 G N -2.345 106.525 108.800 0.117 0.000 2.355 44 G HA2 0.365 4.406 3.960 0.134 0.000 0.296 44 G HA3 0.365 4.406 3.960 0.134 0.000 0.296 44 G C -0.388 174.535 174.900 0.038 0.000 1.507 44 G CA -0.137 45.026 45.100 0.105 0.000 0.823 44 G HN 0.552 nan 8.290 nan 0.000 0.569 45 T N -0.342 114.233 114.554 0.035 0.000 2.851 45 T HA 0.066 4.496 4.350 0.134 0.000 0.262 45 T C 1.023 175.718 174.700 -0.008 0.000 1.043 45 T CA 1.191 63.298 62.100 0.012 0.000 1.140 45 T CB -0.046 68.829 68.868 0.011 0.000 0.872 45 T HN 0.475 nan 8.240 nan 0.000 0.446 46 N N 0.915 119.602 118.700 -0.020 0.000 2.727 46 N HA 0.274 5.094 4.740 0.134 0.000 0.252 46 N C -1.573 173.896 175.510 -0.069 0.000 1.283 46 N CA -0.106 52.922 53.050 -0.035 0.000 0.782 46 N CB 0.462 38.937 38.487 -0.020 0.000 1.199 46 N HN 0.238 nan 8.380 nan 0.000 0.520 47 I N 2.442 122.944 120.570 -0.114 0.000 2.330 47 I HA 0.124 4.374 4.170 0.134 0.000 0.289 47 I C 1.773 177.814 176.117 -0.128 0.000 1.001 47 I CA -0.301 60.882 61.300 -0.194 0.000 1.193 47 I CB 1.809 39.568 38.000 -0.401 0.000 1.345 47 I HN 0.399 nan 8.210 nan 0.000 0.461 48 T N 1.798 116.301 114.554 -0.085 0.000 3.010 48 T HA 0.092 4.522 4.350 0.134 0.000 0.252 48 T C 0.517 175.200 174.700 -0.028 0.000 1.047 48 T CA 0.286 62.360 62.100 -0.043 0.000 1.140 48 T CB -0.156 68.700 68.868 -0.019 0.000 0.885 48 T HN 0.698 nan 8.240 nan 0.000 0.464 49 N N 0.185 118.870 118.700 -0.025 0.000 2.629 49 N HA 0.309 5.129 4.740 0.134 0.000 0.279 49 N C 0.746 176.288 175.510 0.053 0.000 1.344 49 N CA -0.565 52.501 53.050 0.027 0.000 0.789 49 N CB 1.233 39.755 38.487 0.059 0.000 1.508 49 N HN 0.217 nan 8.380 nan 0.000 0.516 50 E N 0.076 120.377 120.200 0.167 0.000 2.153 50 E HA -0.140 4.290 4.350 0.134 0.000 0.194 50 E C 1.047 177.947 176.600 0.500 0.000 0.988 50 E CA 0.982 57.598 56.400 0.360 0.000 0.811 50 E CB -0.315 29.603 29.700 0.364 0.000 0.746 50 E HN 0.606 nan 8.360 nan 0.000 0.466 51 L N 1.059 122.502 121.223 0.366 0.000 2.362 51 L HA -0.108 4.312 4.340 0.134 0.000 0.219 51 L C 1.421 178.464 176.870 0.289 0.000 1.134 51 L CA 0.760 55.835 54.840 0.392 0.000 0.807 51 L CB -0.247 41.961 42.059 0.249 0.000 0.927 51 L HN 0.119 nan 8.230 nan 0.000 0.447 52 D N -0.842 119.643 120.400 0.142 0.000 2.350 52 D HA -0.172 4.548 4.640 0.134 0.000 0.216 52 D C 1.826 178.124 176.300 -0.002 0.000 0.968 52 D CA 0.922 54.933 54.000 0.019 0.000 0.894 52 D CB -0.025 40.724 40.800 -0.085 0.000 0.909 52 D HN 0.299 nan 8.370 nan 0.000 0.520 53 Y N 1.161 121.536 120.300 0.124 0.000 2.274 53 Y HA -0.152 4.478 4.550 0.133 0.000 0.290 53 Y C 2.374 178.288 175.900 0.022 0.000 1.145 53 Y CA 1.122 59.254 58.100 0.053 0.000 1.203 53 Y CB -0.139 38.376 38.460 0.091 0.000 0.984 53 Y HN 0.073 nan 8.280 nan 0.000 0.533 54 E N -0.221 120.111 120.200 0.219 0.000 2.110 54 E HA -0.196 4.234 4.350 0.134 0.000 0.193 54 E C 1.733 178.252 176.600 -0.135 0.000 0.988 54 E CA 1.841 58.164 56.400 -0.128 0.000 0.804 54 E CB -0.014 29.520 29.700 -0.276 0.000 0.745 54 E HN 0.526 nan 8.360 nan 0.000 0.458 55 T N -2.515 112.014 114.554 -0.041 0.000 3.040 55 T HA 0.116 4.547 4.350 0.134 0.000 0.250 55 T C 1.807 176.521 174.700 0.022 0.000 1.058 55 T CA 0.494 62.584 62.100 -0.016 0.000 0.988 55 T CB 0.298 69.163 68.868 -0.004 0.000 0.993 55 T HN 0.003 nan 8.240 nan 0.000 0.519 56 S N 0.211 115.913 115.700 0.003 0.000 2.368 56 S HA -0.146 4.404 4.470 0.134 0.000 0.226 56 S C 1.304 176.064 174.600 0.267 0.000 1.044 56 S CA 1.730 59.959 58.200 0.047 0.000 1.062 56 S CB -0.437 62.711 63.200 -0.086 0.000 0.931 56 S HN 0.765 nan 8.310 nan 0.000 0.440 57 W N 0.869 122.168 121.300 -0.002 0.000 2.735 57 W HA 0.350 5.090 4.660 0.134 0.000 0.264 57 W C 2.925 179.441 176.519 -0.006 0.000 1.233 57 W CA 0.395 57.739 57.345 -0.002 0.000 1.408 57 W CB -1.458 28.014 29.460 0.020 0.000 1.038 57 W HN 0.527 nan 8.180 nan 0.000 0.603 58 S N -0.369 115.451 115.700 0.199 0.000 2.395 58 S HA 0.192 4.743 4.470 0.134 0.000 0.225 58 S C 1.910 176.557 174.600 0.077 0.000 1.027 58 S CA 1.307 59.567 58.200 0.100 0.000 0.965 58 S CB -0.540 62.674 63.200 0.023 0.000 0.812 58 S HN 0.442 nan 8.310 nan 0.000 0.482 59 G N 1.003 109.842 108.800 0.065 0.000 2.157 59 G HA2 -0.224 3.816 3.960 0.134 0.000 0.248 59 G HA3 -0.224 3.816 3.960 0.134 0.000 0.248 59 G C -0.127 174.790 174.900 0.027 0.000 0.979 59 G CA 0.313 45.441 45.100 0.047 0.000 0.650 59 G HN 0.924 nan 8.290 nan 0.000 0.529 60 I N -0.893 119.688 120.570 0.018 0.000 2.785 60 I HA 0.490 4.740 4.170 0.134 0.000 0.293 60 I C -0.623 175.493 176.117 -0.001 0.000 1.446 60 I CA -1.123 60.184 61.300 0.012 0.000 1.028 60 I CB 1.557 39.567 38.000 0.017 0.000 1.349 60 I HN 0.050 nan 8.210 nan 0.000 0.438 61 K N 4.531 124.934 120.400 0.005 0.000 2.298 61 K HA 0.351 4.751 4.320 0.134 0.000 0.280 61 K C -0.544 176.082 176.600 0.043 0.000 1.032 61 K CA -0.193 56.098 56.287 0.007 0.000 0.958 61 K CB 0.883 33.401 32.500 0.029 0.000 0.978 61 K HN 0.632 nan 8.250 nan 0.000 0.472 62 T N 3.040 117.628 114.554 0.057 0.000 2.916 62 T HA 0.073 4.503 4.350 0.134 0.000 0.303 62 T C 0.142 174.978 174.700 0.227 0.000 1.025 62 T CA -0.201 61.992 62.100 0.154 0.000 1.142 62 T CB 0.668 69.657 68.868 0.202 0.000 0.947 62 T HN 0.757 nan 8.240 nan 0.000 0.544 63 T N -0.467 114.159 114.554 0.120 0.000 2.916 63 T HA 0.525 4.956 4.350 0.134 0.000 0.292 63 T C 1.006 175.453 174.700 -0.421 0.000 1.064 63 T CA -1.130 60.918 62.100 -0.086 0.000 1.011 63 T CB 1.988 70.814 68.868 -0.070 0.000 1.152 63 T HN 0.323 nan 8.240 nan 0.000 0.510 64 K N 0.517 120.394 120.400 -0.871 0.000 2.057 64 K HA -0.163 4.238 4.320 0.134 0.000 0.207 64 K C 2.310 178.722 176.600 -0.314 0.000 1.049 64 K CA 2.028 57.816 56.287 -0.831 0.000 0.931 64 K CB -0.558 31.536 32.500 -0.677 0.000 0.714 64 K HN 0.681 nan 8.250 nan 0.000 0.440 65 Q N 0.371 120.048 119.800 -0.205 0.000 2.135 65 Q HA -0.146 4.274 4.340 0.134 0.000 0.204 65 Q C 1.855 177.830 176.000 -0.042 0.000 0.981 65 Q CA 2.226 57.972 55.803 -0.094 0.000 0.856 65 Q CB -0.215 28.485 28.738 -0.062 0.000 0.902 65 Q HN 0.480 nan 8.270 nan 0.000 0.425 66 M N -0.666 118.923 119.600 -0.017 0.000 2.080 66 M HA -0.163 4.397 4.480 0.134 0.000 0.260 66 M C 1.732 177.937 176.300 -0.158 0.000 1.068 66 M CA 1.215 56.559 55.300 0.072 0.000 1.109 66 M CB -0.304 32.392 32.600 0.160 0.000 1.342 66 M HN 0.273 nan 8.290 nan 0.000 0.405 67 I N 0.337 120.831 120.570 -0.128 0.000 2.315 67 I HA -0.253 3.998 4.170 0.134 0.000 0.248 67 I C 1.816 177.854 176.117 -0.131 0.000 1.117 67 I CA 1.495 62.712 61.300 -0.138 0.000 1.404 67 I CB -1.591 36.424 38.000 0.026 0.000 1.071 67 I HN 0.267 nan 8.210 nan 0.000 0.419 68 D N 1.335 121.680 120.400 -0.092 0.000 2.123 68 D HA -0.139 4.581 4.640 0.134 0.000 0.196 68 D C 2.295 178.564 176.300 -0.051 0.000 0.992 68 D CA 1.678 55.645 54.000 -0.055 0.000 0.833 68 D CB -0.069 40.705 40.800 -0.045 0.000 0.954 68 D HN 0.315 nan 8.370 nan 0.000 0.455 69 A N 1.002 123.782 122.820 -0.067 0.000 1.902 69 A HA -0.146 4.255 4.320 0.134 0.000 0.217 69 A C 2.191 179.728 177.584 -0.077 0.000 1.181 69 A CA 0.835 52.859 52.037 -0.020 0.000 0.623 69 A CB -0.458 18.599 19.000 0.095 0.000 0.818 69 A HN 0.112 nan 8.150 nan 0.000 0.443 70 I N 0.188 120.547 120.570 -0.351 0.000 2.179 70 I HA -0.233 4.017 4.170 0.134 0.000 0.242 70 I C 2.393 178.529 176.117 0.031 0.000 1.088 70 I CA 2.037 63.129 61.300 -0.346 0.000 1.357 70 I CB -1.210 36.315 38.000 -0.791 0.000 1.051 70 I HN 0.464 nan 8.210 nan 0.000 0.409 71 K N 0.838 121.235 120.400 -0.004 0.000 2.057 71 K HA -0.244 4.156 4.320 0.134 0.000 0.207 71 K C 2.184 178.820 176.600 0.059 0.000 1.049 71 K CA 1.529 57.854 56.287 0.063 0.000 0.931 71 K CB -0.179 32.343 32.500 0.037 0.000 0.714 71 K HN 0.293 nan 8.250 nan 0.000 0.440 72 Q N 0.325 120.149 119.800 0.041 0.000 2.197 72 Q HA -0.193 4.227 4.340 0.134 0.000 0.207 72 Q C 1.717 177.736 176.000 0.032 0.000 0.984 72 Q CA 1.377 57.201 55.803 0.035 0.000 0.869 72 Q CB 0.139 28.901 28.738 0.040 0.000 0.906 72 Q HN 0.091 nan 8.270 nan 0.000 0.426 73 K N -1.178 119.264 120.400 0.070 0.000 2.217 73 K HA -0.056 4.345 4.320 0.134 0.000 0.202 73 K C 1.293 177.813 176.600 -0.133 0.000 1.051 73 K CA 1.234 57.516 56.287 -0.009 0.000 0.952 73 K CB 0.312 32.827 32.500 0.025 0.000 0.736 73 K HN 0.481 nan 8.250 nan 0.000 0.453 74 G N -0.443 108.304 108.800 -0.088 0.000 2.485 74 G HA2 -0.162 3.878 3.960 0.134 0.000 0.181 74 G HA3 -0.162 3.878 3.960 0.134 0.000 0.181 74 G C -0.054 174.756 174.900 -0.150 0.000 0.999 74 G CA -0.580 44.425 45.100 -0.158 0.000 0.721 74 G HN 0.103 nan 8.290 nan 0.000 0.486 75 F N 1.237 121.178 119.950 -0.014 0.000 2.518 75 F HA 0.511 5.114 4.527 0.126 0.000 0.359 75 F C 1.267 177.101 175.800 0.056 0.000 1.118 75 F CA 0.396 58.415 58.000 0.032 0.000 1.287 75 F CB 1.079 40.103 39.000 0.040 0.000 1.132 75 F HN 0.069 nan 8.300 nan 0.000 0.587 76 N N 0.057 118.919 118.700 0.269 0.000 2.170 76 N HA 0.123 4.943 4.740 0.134 0.000 0.222 76 N C -1.081 174.599 175.510 0.284 0.000 1.218 76 N CA 0.204 53.394 53.050 0.233 0.000 0.889 76 N CB 0.587 39.185 38.487 0.185 0.000 1.083 76 N HN 0.536 nan 8.380 nan 0.000 0.520 77 T N -0.364 114.360 114.554 0.284 0.000 2.952 77 T HA 0.472 4.902 4.350 0.134 0.000 0.305 77 T C -1.215 173.641 174.700 0.260 0.000 1.064 77 T CA -0.487 61.773 62.100 0.267 0.000 1.008 77 T CB 2.290 71.276 68.868 0.197 0.000 1.078 77 T HN -0.275 nan 8.240 nan 0.000 0.459 78 V N 2.995 123.053 119.914 0.239 0.000 2.487 78 V HA 0.556 4.756 4.120 0.134 0.000 0.298 78 V C 0.068 176.272 176.094 0.183 0.000 1.028 78 V CA -0.945 61.497 62.300 0.237 0.000 0.860 78 V CB 1.752 33.727 31.823 0.252 0.000 0.991 78 V HN 0.716 nan 8.190 nan 0.000 0.427 79 R N 4.462 125.043 120.500 0.136 0.000 2.312 79 R HA 0.651 5.071 4.340 0.134 0.000 0.311 79 R C -1.014 175.330 176.300 0.074 0.000 1.004 79 R CA -0.505 55.668 56.100 0.123 0.000 0.902 79 R CB 0.945 31.325 30.300 0.133 0.000 1.073 79 R HN 0.719 nan 8.270 nan 0.000 0.457 80 I N 7.243 127.871 120.570 0.096 0.000 2.460 80 I HA 0.290 4.540 4.170 0.134 0.000 0.277 80 I C -2.194 173.965 176.117 0.071 0.000 1.057 80 I CA -2.431 58.910 61.300 0.069 0.000 1.179 80 I CB 1.759 39.789 38.000 0.050 0.000 1.329 80 I HN 0.392 nan 8.210 nan 0.000 0.478 81 P HA 0.129 nan 4.420 nan 0.000 0.271 81 P C -0.798 176.487 177.300 -0.026 0.000 1.220 81 P CA 0.004 63.090 63.100 -0.022 0.000 0.768 81 P CB 0.936 32.418 31.700 -0.362 0.000 0.848 82 V N 3.294 123.210 119.914 0.005 0.000 2.577 82 V HA 0.262 4.462 4.120 0.134 0.000 0.303 82 V C -0.104 175.885 176.094 -0.174 0.000 1.042 82 V CA -0.432 61.747 62.300 -0.202 0.000 0.872 82 V CB 2.119 33.506 31.823 -0.725 0.000 0.998 82 V HN 0.336 nan 8.190 nan 0.000 0.423 83 S N 3.868 119.525 115.700 -0.072 0.000 2.404 83 S HA 0.251 4.802 4.470 0.134 0.000 0.309 83 S C 0.199 174.744 174.600 -0.091 0.000 1.076 83 S CA -0.493 57.738 58.200 0.052 0.000 1.095 83 S CB 0.291 63.578 63.200 0.144 0.000 0.972 83 S HN 0.790 nan 8.310 nan 0.000 0.484 84 W N 2.239 123.635 121.300 0.159 0.000 2.658 84 W HA -0.002 4.739 4.660 0.135 0.000 0.263 84 W C 2.347 178.898 176.519 0.053 0.000 1.274 84 W CA 0.147 57.560 57.345 0.114 0.000 1.343 84 W CB -0.460 29.058 29.460 0.096 0.000 1.106 84 W HN 0.871 nan 8.180 nan 0.000 0.615 85 H N 0.779 120.012 119.070 0.270 0.000 2.390 85 H HA -0.084 4.552 4.556 0.133 0.000 0.298 85 H C -0.834 174.441 175.328 -0.088 0.000 1.106 85 H CA 1.240 57.361 56.048 0.121 0.000 1.297 85 H CB -2.184 27.564 29.762 -0.023 0.000 1.375 85 H HN 0.093 nan 8.280 nan 0.000 0.509 86 P HA 0.033 nan 4.420 nan 0.000 0.253 86 P C -0.287 176.424 177.300 -0.982 0.000 1.260 86 P CA 0.788 63.385 63.100 -0.838 0.000 0.800 86 P CB -0.381 30.559 31.700 -1.266 0.000 1.162 87 H N -1.988 116.856 119.070 -0.377 0.000 2.567 87 H HA 0.316 4.952 4.556 0.133 0.000 0.267 87 H C -0.043 175.265 175.328 -0.034 0.000 1.148 87 H CA -0.313 55.558 56.048 -0.295 0.000 1.031 87 H CB 0.583 29.950 29.762 -0.658 0.000 1.691 87 H HN -0.132 nan 8.280 nan 0.000 0.588 88 V N 1.410 121.381 119.914 0.096 0.000 2.715 88 V HA 0.596 4.796 4.120 0.134 0.000 0.310 88 V C -0.263 175.899 176.094 0.113 0.000 1.054 88 V CA -0.583 61.821 62.300 0.173 0.000 0.928 88 V CB 2.021 34.041 31.823 0.330 0.000 1.007 88 V HN 0.492 nan 8.190 nan 0.000 0.437 89 S N 2.464 118.211 115.700 0.078 0.000 2.588 89 S HA 0.948 5.498 4.470 0.134 0.000 0.275 89 S C -0.231 174.342 174.600 -0.044 0.000 1.130 89 S CA -0.039 58.171 58.200 0.016 0.000 0.855 89 S CB 1.748 64.959 63.200 0.019 0.000 1.116 89 S HN 2.358 nan 8.310 nan 0.000 0.472 90 G N 1.252 110.000 108.800 -0.086 0.000 2.829 90 G HA2 -0.109 3.932 3.960 0.134 0.000 0.628 90 G HA3 -0.109 3.932 3.960 0.134 0.000 0.628 90 G C 0.624 175.362 174.900 -0.269 0.000 1.412 90 G CA 0.226 45.251 45.100 -0.125 0.000 0.864 90 G HN 2.123 nan 8.290 nan 0.000 0.544 91 S N -0.762 114.807 115.700 -0.219 0.000 2.474 91 S HA -0.047 4.503 4.470 0.134 0.000 0.235 91 S C 1.513 175.936 174.600 -0.295 0.000 0.997 91 S CA 1.813 59.847 58.200 -0.277 0.000 0.949 91 S CB -0.031 63.097 63.200 -0.119 0.000 0.766 91 S HN 1.193 nan 8.310 nan 0.000 0.517 92 D N -0.430 119.870 120.400 -0.167 0.000 2.339 92 D HA -0.039 4.681 4.640 0.134 0.000 0.217 92 D C -0.282 176.077 176.300 0.100 0.000 1.050 92 D CA -0.515 53.481 54.000 -0.008 0.000 0.856 92 D CB -1.127 39.679 40.800 0.009 0.000 0.922 92 D HN 0.435 nan 8.370 nan 0.000 0.518 93 Y N -0.529 119.789 120.300 0.030 0.000 3.168 93 Y HA -0.276 4.354 4.550 0.134 0.000 0.207 93 Y C 0.387 176.279 175.900 -0.013 0.000 1.280 93 Y CA 0.092 58.210 58.100 0.031 0.000 1.235 93 Y CB -2.211 36.260 38.460 0.018 0.000 1.370 93 Y HN -0.025 nan 8.280 nan 0.000 0.537 94 K N 1.655 122.105 120.400 0.083 0.000 2.416 94 K HA 0.367 4.767 4.320 0.134 0.000 0.283 94 K C -0.093 176.555 176.600 0.079 0.000 1.037 94 K CA 0.074 56.393 56.287 0.054 0.000 0.995 94 K CB 0.199 32.719 32.500 0.034 0.000 0.938 94 K HN 0.417 nan 8.250 nan 0.000 0.475 95 I N 3.433 124.043 120.570 0.066 0.000 2.441 95 I HA 0.022 4.272 4.170 0.134 0.000 0.287 95 I C 0.438 176.649 176.117 0.156 0.000 1.049 95 I CA -0.450 60.931 61.300 0.135 0.000 1.381 95 I CB 1.396 39.466 38.000 0.117 0.000 1.409 95 I HN 0.641 nan 8.210 nan 0.000 0.523 96 S N 4.628 120.451 115.700 0.204 0.000 2.546 96 S HA -0.052 4.498 4.470 0.134 0.000 0.290 96 S C 1.075 175.798 174.600 0.204 0.000 1.290 96 S CA -0.357 57.959 58.200 0.194 0.000 1.069 96 S CB 0.272 63.610 63.200 0.231 0.000 0.846 96 S HN 0.572 nan 8.310 nan 0.000 0.495 97 D N 3.939 124.420 120.400 0.135 0.000 2.219 97 D HA -0.092 4.628 4.640 0.134 0.000 0.205 97 D C 1.951 178.316 176.300 0.109 0.000 0.970 97 D CA 0.915 54.975 54.000 0.100 0.000 0.851 97 D CB -0.006 40.830 40.800 0.060 0.000 0.943 97 D HN 0.439 nan 8.370 nan 0.000 0.488 98 V N 0.719 120.719 119.914 0.144 0.000 2.358 98 V HA -0.188 4.012 4.120 0.134 0.000 0.246 98 V C 2.154 178.355 176.094 0.179 0.000 1.047 98 V CA 1.251 63.639 62.300 0.146 0.000 1.035 98 V CB -0.383 31.541 31.823 0.168 0.000 0.658 98 V HN 0.415 nan 8.190 nan 0.000 0.452 99 W N -0.186 121.118 121.300 0.008 0.000 2.407 99 W HA -0.230 4.510 4.660 0.133 0.000 0.305 99 W C 2.397 178.860 176.519 -0.094 0.000 1.196 99 W CA 1.949 59.239 57.345 -0.092 0.000 1.311 99 W CB -0.117 29.227 29.460 -0.194 0.000 1.135 99 W HN 0.306 nan 8.180 nan 0.000 0.514 100 M N 2.101 121.779 119.600 0.131 0.000 2.108 100 M HA -0.246 4.315 4.480 0.134 0.000 0.261 100 M C 1.510 177.751 176.300 -0.098 0.000 1.066 100 M CA 1.976 57.306 55.300 0.049 0.000 1.107 100 M CB -1.069 31.597 32.600 0.110 0.000 1.356 100 M HN -0.175 nan 8.290 nan 0.000 0.406 101 N N -0.174 118.483 118.700 -0.072 0.000 2.120 101 N HA -0.184 4.637 4.740 0.134 0.000 0.188 101 N C 1.835 177.255 175.510 -0.149 0.000 1.024 101 N CA 1.413 54.410 53.050 -0.089 0.000 0.852 101 N CB -0.556 37.910 38.487 -0.035 0.000 1.003 101 N HN 0.297 nan 8.380 nan 0.000 0.424 102 R N 1.187 121.563 120.500 -0.206 0.000 2.075 102 R HA 0.045 4.466 4.340 0.134 0.000 0.232 102 R C 1.913 177.933 176.300 -0.468 0.000 1.126 102 R CA 0.869 56.814 56.100 -0.259 0.000 0.963 102 R CB -0.824 29.349 30.300 -0.212 0.000 0.858 102 R HN 0.012 nan 8.270 nan 0.000 0.435 103 V N 1.002 120.466 119.914 -0.750 0.000 2.287 103 V HA -0.268 3.932 4.120 0.134 0.000 0.248 103 V C 2.484 178.354 176.094 -0.373 0.000 1.053 103 V CA 2.297 64.053 62.300 -0.906 0.000 1.027 103 V CB -0.646 30.660 31.823 -0.861 0.000 0.646 103 V HN 0.505 nan 8.190 nan 0.000 0.447 104 Q N -0.346 119.373 119.800 -0.135 0.000 2.170 104 Q HA -0.269 4.151 4.340 0.134 0.000 0.203 104 Q C 2.251 178.212 176.000 -0.065 0.000 0.976 104 Q CA 1.963 57.791 55.803 0.043 0.000 0.858 104 Q CB -0.065 28.631 28.738 -0.070 0.000 0.907 104 Q HN 0.749 nan 8.270 nan 0.000 0.433 105 E N -0.852 119.233 120.200 -0.191 0.000 2.051 105 E HA -0.179 4.251 4.350 0.134 0.000 0.192 105 E C 1.910 178.116 176.600 -0.657 0.000 0.991 105 E CA 1.538 57.760 56.400 -0.296 0.000 0.799 105 E CB 0.146 29.697 29.700 -0.248 0.000 0.748 105 E HN 0.231 nan 8.360 nan 0.000 0.449 106 V N 0.244 119.796 119.914 -0.603 0.000 2.427 106 V HA -0.216 3.985 4.120 0.134 0.000 0.248 106 V C 2.285 178.227 176.094 -0.254 0.000 1.051 106 V CA 1.159 63.101 62.300 -0.596 0.000 1.048 106 V CB -0.200 31.560 31.823 -0.104 0.000 0.666 106 V HN 0.186 nan 8.190 nan 0.000 0.456 107 V N 0.711 120.537 119.914 -0.146 0.000 2.343 107 V HA -0.250 3.950 4.120 0.134 0.000 0.247 107 V C 2.337 178.485 176.094 0.091 0.000 1.051 107 V CA 2.164 64.460 62.300 -0.007 0.000 1.036 107 V CB -0.828 30.998 31.823 0.005 0.000 0.654 107 V HN 0.566 nan 8.190 nan 0.000 0.451 108 N N -0.725 118.021 118.700 0.077 0.000 2.223 108 N HA -0.158 4.663 4.740 0.134 0.000 0.185 108 N C 1.672 177.302 175.510 0.201 0.000 1.016 108 N CA 1.209 54.354 53.050 0.158 0.000 0.863 108 N CB -0.422 38.143 38.487 0.130 0.000 0.983 108 N HN 0.481 nan 8.380 nan 0.000 0.429 109 Y N 0.814 121.170 120.300 0.094 0.000 2.165 109 Y HA -0.168 4.462 4.550 0.133 0.000 0.286 109 Y C 2.628 178.566 175.900 0.063 0.000 1.155 109 Y CA -0.017 58.124 58.100 0.069 0.000 1.164 109 Y CB -1.139 37.362 38.460 0.069 0.000 0.978 109 Y HN 0.119 nan 8.280 nan 0.000 0.513 110 C N -0.552 118.895 119.300 0.245 0.000 2.476 110 C HA -0.097 4.443 4.460 0.134 0.000 0.278 110 C C 2.771 177.834 174.990 0.121 0.000 1.274 110 C CA 0.016 59.134 59.018 0.168 0.000 1.713 110 C CB -1.172 26.667 27.740 0.165 0.000 2.039 110 C HN 0.398 nan 8.230 nan 0.000 0.484 111 I N 1.820 122.470 120.570 0.134 0.000 2.286 111 I HA -0.156 4.095 4.170 0.134 0.000 0.248 111 I C 1.894 178.022 176.117 0.019 0.000 1.115 111 I CA 1.820 63.171 61.300 0.085 0.000 1.392 111 I CB -1.381 36.734 38.000 0.191 0.000 1.065 111 I HN 0.361 nan 8.210 nan 0.000 0.418 112 D N 0.662 121.100 120.400 0.064 0.000 2.310 112 D HA -0.114 4.606 4.640 0.134 0.000 0.212 112 D C 1.435 177.743 176.300 0.013 0.000 0.965 112 D CA 0.680 54.700 54.000 0.034 0.000 0.879 112 D CB -0.281 40.561 40.800 0.071 0.000 0.921 112 D HN 0.266 nan 8.370 nan 0.000 0.510 113 N N 0.579 119.296 118.700 0.028 0.000 2.313 113 N HA 0.021 4.841 4.740 0.134 0.000 0.207 113 N C -0.094 175.413 175.510 -0.005 0.000 1.141 113 N CA 0.055 53.115 53.050 0.018 0.000 0.830 113 N CB 0.327 38.838 38.487 0.040 0.000 1.008 113 N HN 0.093 nan 8.380 nan 0.000 0.481 114 K N -0.639 119.725 120.400 -0.059 0.000 3.088 114 K HA -0.198 4.202 4.320 0.134 0.000 0.273 114 K C -0.194 176.359 176.600 -0.078 0.000 1.111 114 K CA 0.718 56.923 56.287 -0.136 0.000 0.803 114 K CB -1.340 31.110 32.500 -0.083 0.000 1.226 114 K HN 0.297 nan 8.250 nan 0.000 0.485 115 M N -0.341 119.251 119.600 -0.012 0.000 2.494 115 M HA 0.374 4.934 4.480 0.134 0.000 0.300 115 M C 0.207 176.546 176.300 0.066 0.000 1.189 115 M CA -0.692 54.661 55.300 0.087 0.000 0.982 115 M CB 0.659 33.341 32.600 0.137 0.000 1.534 115 M HN -0.056 nan 8.290 nan 0.000 0.488 116 Y N -0.105 120.309 120.300 0.190 0.000 2.352 116 Y HA 0.553 5.183 4.550 0.133 0.000 0.326 116 Y C -0.213 175.777 175.900 0.149 0.000 1.166 116 Y CA -0.608 57.590 58.100 0.163 0.000 1.182 116 Y CB 1.210 39.674 38.460 0.006 0.000 1.216 116 Y HN 0.231 nan 8.280 nan 0.000 0.474 117 V N 4.583 124.667 119.914 0.283 0.000 2.789 117 V HA 0.439 4.639 4.120 0.134 0.000 0.311 117 V C -0.566 175.652 176.094 0.206 0.000 1.073 117 V CA -1.026 61.399 62.300 0.208 0.000 0.921 117 V CB 2.125 34.032 31.823 0.140 0.000 1.009 117 V HN 0.550 nan 8.190 nan 0.000 0.426 118 I N 4.806 125.493 120.570 0.195 0.000 2.382 118 I HA 0.446 4.696 4.170 0.134 0.000 0.286 118 I C -0.688 175.559 176.117 0.217 0.000 1.002 118 I CA -0.335 61.099 61.300 0.222 0.000 1.135 118 I CB 1.587 39.718 38.000 0.218 0.000 1.288 118 I HN 0.328 nan 8.210 nan 0.000 0.448 119 L N 7.268 128.660 121.223 0.282 0.000 2.307 119 L HA 0.519 4.939 4.340 0.134 0.000 0.284 119 L C -0.617 176.507 176.870 0.425 0.000 1.023 119 L CA -0.407 54.594 54.840 0.268 0.000 0.810 119 L CB 1.534 43.698 42.059 0.175 0.000 1.231 119 L HN 0.727 nan 8.230 nan 0.000 0.423 120 N N 0.928 119.869 118.700 0.401 0.000 3.229 120 N HA 0.440 5.260 4.740 0.134 0.000 0.315 120 N C -1.033 174.802 175.510 0.542 0.000 1.520 120 N CA -0.501 52.843 53.050 0.490 0.000 0.769 120 N CB 1.493 40.208 38.487 0.380 0.000 1.766 120 N HN 0.360 nan 8.380 nan 0.000 0.618 121 T N -3.547 111.310 114.554 0.506 0.000 2.823 121 T HA 0.423 4.853 4.350 0.134 0.000 0.279 121 T C -0.107 174.851 174.700 0.430 0.000 0.998 121 T CA -0.558 61.871 62.100 0.548 0.000 0.994 121 T CB 1.641 70.785 68.868 0.460 0.000 0.960 121 T HN 0.599 nan 8.240 nan 0.000 0.448 122 H N 1.707 120.931 119.070 0.257 0.000 4.112 122 H HA 0.221 4.856 4.556 0.133 0.000 0.171 122 H C 0.033 175.419 175.328 0.097 0.000 1.324 122 H CA -0.078 56.034 56.048 0.107 0.000 1.445 122 H CB 0.336 30.087 29.762 -0.019 0.000 1.557 122 H HN 0.814 nan 8.280 nan 0.000 0.421 123 H N 1.445 120.719 119.070 0.340 0.000 2.970 123 H HA 0.056 4.692 4.556 0.133 0.000 0.226 123 H C -0.493 174.843 175.328 0.014 0.000 1.909 123 H CA -0.299 55.815 56.048 0.110 0.000 1.388 123 H CB 0.123 29.996 29.762 0.186 0.000 1.773 123 H HN 0.278 nan 8.280 nan 0.000 0.559 124 D N 1.118 121.570 120.400 0.087 0.000 2.501 124 D HA 0.051 4.771 4.640 0.134 0.000 0.224 124 D C -0.081 175.878 176.300 -0.568 0.000 1.202 124 D CA 0.058 54.029 54.000 -0.049 0.000 0.829 124 D CB 0.851 41.832 40.800 0.302 0.000 1.023 124 D HN 0.203 nan 8.370 nan 0.000 0.499 125 V N 1.954 121.485 119.914 -0.637 0.000 2.356 125 V HA 0.225 4.425 4.120 0.134 0.000 0.258 125 V C 0.025 175.792 176.094 -0.544 0.000 1.065 125 V CA -0.024 61.772 62.300 -0.841 0.000 0.935 125 V CB 0.822 32.259 31.823 -0.643 0.000 1.061 125 V HN 0.023 nan 8.190 nan 0.000 0.484 126 D N 3.606 123.688 120.400 -0.529 0.000 2.861 126 D HA 0.209 4.930 4.640 0.134 0.000 0.216 126 D C 0.625 176.700 176.300 -0.375 0.000 1.323 126 D CA -0.567 53.172 54.000 -0.435 0.000 0.917 126 D CB 1.916 42.353 40.800 -0.604 0.000 1.582 126 D HN 0.301 nan 8.370 nan 0.000 0.576 127 K N 1.104 121.249 120.400 -0.425 0.000 2.113 127 K HA -0.098 4.302 4.320 0.134 0.000 0.208 127 K C 1.757 178.202 176.600 -0.259 0.000 1.047 127 K CA 1.354 57.302 56.287 -0.565 0.000 0.928 127 K CB 0.349 32.289 32.500 -0.933 0.000 0.716 127 K HN 0.223 nan 8.250 nan 0.000 0.446 128 V N 0.857 120.652 119.914 -0.198 0.000 2.374 128 V HA -0.110 4.090 4.120 0.134 0.000 0.241 128 V C 1.779 177.854 176.094 -0.031 0.000 1.034 128 V CA 1.401 63.655 62.300 -0.076 0.000 1.037 128 V CB -0.160 31.622 31.823 -0.069 0.000 0.682 128 V HN 0.184 nan 8.190 nan 0.000 0.463 129 K N -0.223 120.110 120.400 -0.111 0.000 2.323 129 K HA 0.266 4.666 4.320 0.134 0.000 0.197 129 K C 1.164 177.659 176.600 -0.176 0.000 1.043 129 K CA 0.760 57.017 56.287 -0.049 0.000 0.997 129 K CB 0.435 32.901 32.500 -0.058 0.000 0.807 129 K HN 0.518 nan 8.250 nan 0.000 0.497 130 G N -0.099 108.419 108.800 -0.470 0.000 3.392 130 G HA2 0.278 4.318 3.960 0.134 0.000 0.185 130 G HA3 0.278 4.318 3.960 0.134 0.000 0.185 130 G C -1.181 173.334 174.900 -0.642 0.000 1.206 130 G CA -0.393 44.086 45.100 -1.034 0.000 0.776 130 G HN 0.165 nan 8.290 nan 0.000 0.697 131 Y N -1.651 118.325 120.300 -0.539 0.000 2.587 131 Y HA 0.844 5.474 4.550 0.133 0.000 0.337 131 Y C -1.674 174.176 175.900 -0.083 0.000 1.065 131 Y CA -2.558 55.431 58.100 -0.185 0.000 1.126 131 Y CB 2.048 40.474 38.460 -0.056 0.000 1.279 131 Y HN 0.395 nan 8.280 nan 0.000 0.489 132 F N 3.629 123.522 119.950 -0.094 0.000 2.653 132 F HA 0.467 5.074 4.527 0.134 0.000 0.327 132 F C -2.751 173.075 175.800 0.043 0.000 1.195 132 F CA -2.699 55.176 58.000 -0.209 0.000 0.993 132 F CB 2.492 41.225 39.000 -0.445 0.000 1.259 132 F HN 0.394 nan 8.300 nan 0.000 0.478 133 P HA 0.109 nan 4.420 nan 0.000 0.235 133 P C -0.976 176.306 177.300 -0.030 0.000 1.765 133 P CA 0.425 63.482 63.100 -0.072 0.000 1.034 133 P CB -0.007 31.626 31.700 -0.112 0.000 1.984 134 S N -0.704 115.102 115.700 0.177 0.000 2.556 134 S HA 0.337 4.887 4.470 0.134 0.000 0.271 134 S C 1.043 175.761 174.600 0.197 0.000 1.135 134 S CA -0.522 57.802 58.200 0.207 0.000 0.858 134 S CB 1.265 64.690 63.200 0.375 0.000 1.114 134 S HN -0.034 nan 8.310 nan 0.000 0.468 135 S N 1.087 116.846 115.700 0.098 0.000 2.387 135 S HA -0.209 4.341 4.470 0.134 0.000 0.230 135 S C 1.783 176.393 174.600 0.016 0.000 1.035 135 S CA 1.856 60.086 58.200 0.050 0.000 1.014 135 S CB -0.562 62.645 63.200 0.011 0.000 0.836 135 S HN 0.823 nan 8.310 nan 0.000 0.466 136 Q N -0.615 119.169 119.800 -0.027 0.000 2.226 136 Q HA -0.118 4.302 4.340 0.134 0.000 0.204 136 Q C 0.465 176.232 176.000 -0.389 0.000 0.975 136 Q CA 1.251 56.909 55.803 -0.241 0.000 0.866 136 Q CB -0.017 28.491 28.738 -0.384 0.000 0.915 136 Q HN 0.681 nan 8.270 nan 0.000 0.440 137 Y N -1.395 118.951 120.300 0.077 0.000 2.607 137 Y HA 0.144 4.774 4.550 0.134 0.000 0.266 137 Y C 1.380 177.340 175.900 0.101 0.000 1.178 137 Y CA -0.313 57.842 58.100 0.092 0.000 1.226 137 Y CB 0.459 39.003 38.460 0.141 0.000 1.144 137 Y HN 0.139 nan 8.280 nan 0.000 0.528 138 M N -0.146 119.549 119.600 0.158 0.000 2.159 138 M HA -0.169 4.391 4.480 0.134 0.000 0.263 138 M C 2.373 178.741 176.300 0.114 0.000 1.063 138 M CA 1.378 56.754 55.300 0.126 0.000 1.110 138 M CB -0.981 31.663 32.600 0.074 0.000 1.374 138 M HN 0.430 nan 8.290 nan 0.000 0.411 139 A N 0.471 123.348 122.820 0.094 0.000 1.851 139 A HA -0.181 4.220 4.320 0.134 0.000 0.216 139 A C 2.387 180.053 177.584 0.137 0.000 1.195 139 A CA 2.771 54.864 52.037 0.093 0.000 0.622 139 A CB -1.028 18.011 19.000 0.066 0.000 0.831 139 A HN 0.604 nan 8.150 nan 0.000 0.444 140 S N -0.460 115.346 115.700 0.177 0.000 2.383 140 S HA -0.106 4.444 4.470 0.134 0.000 0.227 140 S C 2.049 176.773 174.600 0.208 0.000 1.026 140 S CA 1.437 59.775 58.200 0.230 0.000 0.981 140 S CB -0.668 62.687 63.200 0.259 0.000 0.818 140 S HN 0.446 nan 8.310 nan 0.000 0.472 141 S N 2.374 118.200 115.700 0.210 0.000 2.359 141 S HA -0.071 4.480 4.470 0.134 0.000 0.224 141 S C 1.908 176.599 174.600 0.151 0.000 1.035 141 S CA 1.428 59.759 58.200 0.218 0.000 1.018 141 S CB -0.318 63.028 63.200 0.242 0.000 0.876 141 S HN 0.578 nan 8.310 nan 0.000 0.448 142 K N 0.862 121.331 120.400 0.115 0.000 2.057 142 K HA -0.045 4.355 4.320 0.134 0.000 0.207 142 K C 2.122 178.763 176.600 0.068 0.000 1.049 142 K CA 0.925 57.257 56.287 0.076 0.000 0.931 142 K CB -0.046 32.493 32.500 0.066 0.000 0.714 142 K HN 0.085 nan 8.250 nan 0.000 0.440 143 K N 0.261 120.721 120.400 0.100 0.000 2.057 143 K HA -0.174 4.226 4.320 0.134 0.000 0.207 143 K C 2.046 178.621 176.600 -0.042 0.000 1.049 143 K CA 1.361 57.717 56.287 0.114 0.000 0.931 143 K CB -0.632 32.030 32.500 0.270 0.000 0.714 143 K HN 0.239 nan 8.250 nan 0.000 0.440 144 Y N 1.779 121.876 120.300 -0.337 0.000 2.089 144 Y HA -0.191 4.439 4.550 0.133 0.000 0.282 144 Y C 2.101 177.827 175.900 -0.290 0.000 1.139 144 Y CA 1.355 59.064 58.100 -0.652 0.000 1.123 144 Y CB -0.220 37.930 38.460 -0.516 0.000 0.980 144 Y HN -0.144 nan 8.280 nan 0.000 0.493 145 I N 0.330 120.845 120.570 -0.091 0.000 2.163 145 I HA -0.313 3.937 4.170 0.134 0.000 0.243 145 I C 2.534 178.664 176.117 0.021 0.000 1.085 145 I CA 2.322 63.603 61.300 -0.031 0.000 1.347 145 I CB -1.873 36.148 38.000 0.035 0.000 1.044 145 I HN 0.469 nan 8.210 nan 0.000 0.408 146 T N -2.051 112.506 114.554 0.005 0.000 2.777 146 T HA -0.077 4.353 4.350 0.134 0.000 0.266 146 T C 2.070 176.757 174.700 -0.022 0.000 1.040 146 T CA 1.524 63.643 62.100 0.033 0.000 1.141 146 T CB -0.515 68.372 68.868 0.032 0.000 0.868 146 T HN 0.175 nan 8.240 nan 0.000 0.444 147 S N 1.163 116.808 115.700 -0.092 0.000 2.345 147 S HA -0.015 4.535 4.470 0.134 0.000 0.220 147 S C 2.275 176.739 174.600 -0.227 0.000 1.031 147 S CA 1.078 59.220 58.200 -0.096 0.000 0.996 147 S CB -0.650 62.551 63.200 0.002 0.000 0.882 147 S HN 0.365 nan 8.310 nan 0.000 0.445 148 V N 0.174 119.812 119.914 -0.460 0.000 2.295 148 V HA -0.180 4.020 4.120 0.134 0.000 0.246 148 V C 1.888 177.547 176.094 -0.725 0.000 1.049 148 V CA 1.555 63.421 62.300 -0.724 0.000 1.024 148 V CB -0.728 30.415 31.823 -1.134 0.000 0.648 148 V HN 0.590 nan 8.190 nan 0.000 0.447 149 W N -0.300 120.787 121.300 -0.354 0.000 2.467 149 W HA 0.014 4.754 4.660 0.132 0.000 0.275 149 W C 2.511 178.917 176.519 -0.187 0.000 1.239 149 W CA 0.959 58.149 57.345 -0.259 0.000 1.266 149 W CB -0.291 29.129 29.460 -0.066 0.000 1.112 149 W HN 0.185 nan 8.180 nan 0.000 0.576 150 A N -0.027 122.812 122.820 0.032 0.000 1.930 150 A HA -0.240 4.160 4.320 0.134 0.000 0.217 150 A C 1.834 179.404 177.584 -0.024 0.000 1.175 150 A CA 1.613 53.665 52.037 0.024 0.000 0.627 150 A CB -0.646 18.357 19.000 0.005 0.000 0.815 150 A HN 0.397 nan 8.150 nan 0.000 0.443 151 Q N -0.530 119.199 119.800 -0.119 0.000 2.049 151 Q HA -0.042 4.378 4.340 0.134 0.000 0.198 151 Q C 2.037 177.949 176.000 -0.146 0.000 0.971 151 Q CA 1.438 57.158 55.803 -0.138 0.000 0.833 151 Q CB -0.286 28.333 28.738 -0.198 0.000 0.896 151 Q HN 0.725 nan 8.270 nan 0.000 0.434 152 I N 0.785 121.184 120.570 -0.285 0.000 2.226 152 I HA -0.277 3.973 4.170 0.134 0.000 0.245 152 I C 2.450 178.624 176.117 0.094 0.000 1.100 152 I CA 0.972 62.139 61.300 -0.221 0.000 1.374 152 I CB -0.434 37.140 38.000 -0.709 0.000 1.057 152 I HN 0.162 nan 8.210 nan 0.000 0.413 153 A N 0.793 123.681 122.820 0.113 0.000 1.908 153 A HA -0.185 4.215 4.320 0.134 0.000 0.218 153 A C 2.538 180.277 177.584 0.259 0.000 1.181 153 A CA 1.978 54.207 52.037 0.321 0.000 0.627 153 A CB -0.824 18.348 19.000 0.288 0.000 0.818 153 A HN 0.444 nan 8.150 nan 0.000 0.445 154 A N -0.351 122.547 122.820 0.130 0.000 1.898 154 A HA -0.106 4.294 4.320 0.134 0.000 0.216 154 A C 2.178 179.799 177.584 0.061 0.000 1.181 154 A CA 2.029 54.116 52.037 0.084 0.000 0.620 154 A CB -0.408 18.611 19.000 0.031 0.000 0.819 154 A HN 0.465 nan 8.150 nan 0.000 0.442 155 R N -0.736 119.768 120.500 0.007 0.000 2.075 155 R HA -0.030 4.391 4.340 0.134 0.000 0.232 155 R C 0.527 176.684 176.300 -0.238 0.000 1.126 155 R CA 1.563 57.557 56.100 -0.177 0.000 0.963 155 R CB -0.702 29.390 30.300 -0.347 0.000 0.858 155 R HN 0.439 nan 8.270 nan 0.000 0.435 156 F N 0.134 120.174 119.950 0.150 0.000 2.668 156 F HA 0.416 5.024 4.527 0.134 0.000 0.297 156 F C 1.612 177.620 175.800 0.347 0.000 1.124 156 F CA 0.124 58.248 58.000 0.207 0.000 1.353 156 F CB 0.058 39.098 39.000 0.067 0.000 0.992 156 F HN 0.103 nan 8.300 nan 0.000 0.524 157 A N 0.442 123.479 122.820 0.362 0.000 1.986 157 A HA -0.221 4.179 4.320 0.134 0.000 0.220 157 A C 2.073 179.802 177.584 0.242 0.000 1.171 157 A CA 1.841 54.038 52.037 0.266 0.000 0.640 157 A CB -0.403 18.694 19.000 0.162 0.000 0.811 157 A HN 0.351 nan 8.150 nan 0.000 0.451 158 N N -1.345 117.513 118.700 0.265 0.000 2.398 158 N HA 0.054 4.874 4.740 0.134 0.000 0.188 158 N C -0.703 174.880 175.510 0.120 0.000 1.122 158 N CA 0.212 53.345 53.050 0.138 0.000 0.866 158 N CB -0.101 38.402 38.487 0.026 0.000 0.970 158 N HN 0.509 nan 8.380 nan 0.000 0.462 159 Y N 1.930 122.315 120.300 0.142 0.000 2.319 159 Y HA 0.046 4.676 4.550 0.133 0.000 0.328 159 Y C 1.209 177.166 175.900 0.095 0.000 1.133 159 Y CA -1.289 56.893 58.100 0.137 0.000 1.265 159 Y CB 0.455 39.041 38.460 0.210 0.000 1.218 159 Y HN 0.069 nan 8.280 nan 0.000 0.508 160 D N 1.092 121.619 120.400 0.212 0.000 2.403 160 D HA -0.054 4.667 4.640 0.134 0.000 0.278 160 D C 1.160 177.584 176.300 0.205 0.000 1.230 160 D CA -0.178 53.927 54.000 0.176 0.000 1.062 160 D CB 0.111 41.010 40.800 0.165 0.000 1.119 160 D HN 0.598 nan 8.370 nan 0.000 0.557 161 E N -0.282 120.040 120.200 0.204 0.000 2.396 161 E HA -0.282 4.149 4.350 0.134 0.000 0.200 161 E C 1.310 178.113 176.600 0.338 0.000 1.023 161 E CA 1.153 57.698 56.400 0.242 0.000 0.857 161 E CB -0.890 28.971 29.700 0.268 0.000 0.775 161 E HN 0.584 nan 8.360 nan 0.000 0.525 162 H N 0.060 119.257 119.070 0.212 0.000 2.521 162 H HA 0.142 4.778 4.556 0.133 0.000 0.286 162 H C 0.250 175.701 175.328 0.204 0.000 1.034 162 H CA 0.777 56.865 56.048 0.068 0.000 1.278 162 H CB 0.084 29.725 29.762 -0.201 0.000 1.386 162 H HN 0.092 nan 8.280 nan 0.000 0.567 163 L N 1.223 122.605 121.223 0.265 0.000 2.272 163 L HA 0.379 4.799 4.340 0.134 0.000 0.289 163 L C -0.944 175.940 176.870 0.024 0.000 1.032 163 L CA -0.273 54.647 54.840 0.134 0.000 0.810 163 L CB 0.535 42.625 42.059 0.051 0.000 1.205 163 L HN -0.001 nan 8.230 nan 0.000 0.422 164 I N 4.932 125.566 120.570 0.107 0.000 2.441 164 I HA 0.389 4.639 4.170 0.134 0.000 0.295 164 I C -0.961 175.303 176.117 0.244 0.000 0.994 164 I CA -0.523 60.848 61.300 0.119 0.000 1.144 164 I CB 1.505 39.658 38.000 0.255 0.000 1.314 164 I HN 0.350 nan 8.210 nan 0.000 0.445 165 F N 3.471 123.523 119.950 0.170 0.000 2.436 165 F HA 0.387 4.993 4.527 0.133 0.000 0.340 165 F C 0.397 176.277 175.800 0.133 0.000 1.113 165 F CA -1.280 56.823 58.000 0.171 0.000 1.022 165 F CB 1.275 40.316 39.000 0.068 0.000 1.128 165 F HN 0.411 nan 8.300 nan 0.000 0.466 166 E N 1.794 122.164 120.200 0.284 0.000 2.149 166 E HA 0.379 4.809 4.350 0.134 0.000 0.255 166 E C 1.015 177.468 176.600 -0.244 0.000 0.888 166 E CA -0.300 56.140 56.400 0.067 0.000 0.742 166 E CB 1.069 30.880 29.700 0.184 0.000 1.164 166 E HN 0.826 nan 8.360 nan 0.000 0.422 167 G N 4.879 112.980 108.800 -1.165 0.000 2.529 167 G HA2 -0.199 3.841 3.960 0.134 0.000 0.219 167 G HA3 -0.199 3.841 3.960 0.134 0.000 0.219 167 G C 0.599 175.272 174.900 -0.379 0.000 1.177 167 G CA 0.875 44.935 45.100 -1.733 0.000 0.773 167 G HN 0.483 nan 8.290 nan 0.000 0.573 168 M N -1.618 117.830 119.600 -0.254 0.000 2.593 168 M HA 0.344 4.904 4.480 0.134 0.000 0.290 168 M C 0.465 176.769 176.300 0.006 0.000 1.244 168 M CA -0.798 54.475 55.300 -0.046 0.000 0.857 168 M CB 2.421 34.949 32.600 -0.121 0.000 1.738 168 M HN 0.105 nan 8.290 nan 0.000 0.461 169 N N 0.972 119.697 118.700 0.042 0.000 2.288 169 N HA 0.060 4.880 4.740 0.134 0.000 0.199 169 N C -0.379 175.067 175.510 -0.107 0.000 1.043 169 N CA 1.140 54.172 53.050 -0.029 0.000 0.947 169 N CB 0.580 38.923 38.487 -0.239 0.000 1.140 169 N HN 0.661 nan 8.380 nan 0.000 0.490 170 E N 0.816 120.947 120.200 -0.115 0.000 3.568 170 E HA 0.265 4.695 4.350 0.134 0.000 0.213 170 E C -2.478 173.998 176.600 -0.206 0.000 1.197 170 E CA -1.701 54.608 56.400 -0.151 0.000 1.126 170 E CB 1.471 31.136 29.700 -0.057 0.000 1.285 170 E HN 0.466 nan 8.360 nan 0.000 0.418 171 P HA -0.067 nan 4.420 nan 0.000 0.263 171 P C -0.445 176.566 177.300 -0.480 0.000 1.195 171 P CA 0.501 63.507 63.100 -0.156 0.000 0.762 171 P CB 0.652 32.356 31.700 0.007 0.000 0.799 172 R N 1.931 122.077 120.500 -0.590 0.000 2.741 172 R HA 0.448 4.868 4.340 0.134 0.000 0.274 172 R C -1.130 174.767 176.300 -0.671 0.000 1.029 172 R CA -1.120 54.478 56.100 -0.838 0.000 0.880 172 R CB 0.440 30.190 30.300 -0.917 0.000 1.264 172 R HN 0.163 nan 8.270 nan 0.000 0.465 173 L N 2.445 123.402 121.223 -0.444 0.000 2.358 173 L HA 0.267 4.688 4.340 0.134 0.000 0.274 173 L C -0.156 176.604 176.870 -0.182 0.000 1.136 173 L CA -0.868 53.752 54.840 -0.367 0.000 0.970 173 L CB 1.136 43.092 42.059 -0.173 0.000 1.314 173 L HN 0.300 nan 8.230 nan 0.000 0.427 174 V N 2.937 122.733 119.914 -0.196 0.000 2.617 174 V HA 0.116 4.316 4.120 0.134 0.000 0.304 174 V C 1.416 177.559 176.094 0.083 0.000 1.040 174 V CA 1.363 63.615 62.300 -0.080 0.000 1.149 174 V CB 0.496 32.303 31.823 -0.026 0.000 0.914 174 V HN 1.063 nan 8.190 nan 0.000 0.487 175 G N 3.294 112.110 108.800 0.026 0.000 2.299 175 G HA2 -0.279 3.761 3.960 0.134 0.000 0.237 175 G HA3 -0.279 3.761 3.960 0.134 0.000 0.237 175 G C 0.217 175.171 174.900 0.089 0.000 1.027 175 G CA 0.449 45.587 45.100 0.064 0.000 0.619 175 G HN 1.007 nan 8.290 nan 0.000 0.513 176 H N 0.952 120.030 119.070 0.012 0.000 2.757 176 H HA 0.601 5.237 4.556 0.133 0.000 0.370 176 H C 1.751 177.090 175.328 0.019 0.000 1.172 176 H CA 1.181 57.238 56.048 0.015 0.000 1.426 176 H CB 1.124 30.889 29.762 0.006 0.000 1.438 176 H HN 0.379 nan 8.280 nan 0.000 0.612 177 A N 2.839 125.429 122.820 -0.383 0.000 1.972 177 A HA -0.184 4.216 4.320 0.134 0.000 0.219 177 A C 1.174 178.832 177.584 0.123 0.000 1.169 177 A CA 1.726 53.696 52.037 -0.111 0.000 0.635 177 A CB -0.380 18.505 19.000 -0.192 0.000 0.810 177 A HN 0.895 nan 8.150 nan 0.000 0.446 178 N N -0.572 118.239 118.700 0.186 0.000 2.451 178 N HA 0.161 4.981 4.740 0.134 0.000 0.264 178 N C 0.936 176.502 175.510 0.092 0.000 1.167 178 N CA 0.066 53.113 53.050 -0.005 0.000 0.898 178 N CB 0.435 38.737 38.487 -0.307 0.000 1.176 178 N HN 0.638 nan 8.380 nan 0.000 0.507 179 E N 0.082 120.327 120.200 0.076 0.000 2.110 179 E HA -0.151 4.279 4.350 0.134 0.000 0.193 179 E C 0.283 176.638 176.600 -0.409 0.000 0.988 179 E CA 1.123 57.368 56.400 -0.257 0.000 0.804 179 E CB 0.126 29.500 29.700 -0.542 0.000 0.745 179 E HN 0.557 nan 8.360 nan 0.000 0.458 180 W N 0.448 121.913 121.300 0.275 0.000 3.316 180 W HA 0.168 4.911 4.660 0.138 0.000 0.327 180 W C -0.331 176.446 176.519 0.430 0.000 1.232 180 W CA -0.836 56.653 57.345 0.239 0.000 1.805 180 W CB 0.450 29.968 29.460 0.096 0.000 1.090 180 W HN 0.085 nan 8.180 nan 0.000 0.654 181 W N 0.291 121.777 121.300 0.310 0.000 3.800 181 W HA 0.310 5.051 4.660 0.135 0.000 0.299 181 W C -3.287 173.350 176.519 0.197 0.000 1.231 181 W CA -2.927 54.575 57.345 0.261 0.000 1.232 181 W CB -0.021 29.548 29.460 0.181 0.000 1.291 181 W HN -0.311 nan 8.180 nan 0.000 0.514 182 P HA 0.042 nan 4.420 nan 0.000 0.263 182 P C -0.096 177.019 177.300 -0.309 0.000 1.601 182 P CA 0.173 63.090 63.100 -0.306 0.000 1.161 182 P CB 0.462 32.111 31.700 -0.086 0.000 1.730 183 E N 3.338 123.140 120.200 -0.665 0.000 1.944 183 E HA 0.059 4.489 4.350 0.134 0.000 0.272 183 E C 0.949 177.357 176.600 -0.321 0.000 1.195 183 E CA -0.121 55.926 56.400 -0.588 0.000 0.926 183 E CB -0.495 28.588 29.700 -1.029 0.000 1.051 183 E HN 0.341 nan 8.360 nan 0.000 0.404 184 L N 2.974 124.113 121.223 -0.140 0.000 2.551 184 L HA -0.171 4.250 4.340 0.134 0.000 0.230 184 L C 1.881 178.711 176.870 -0.066 0.000 1.163 184 L CA 1.551 56.348 54.840 -0.071 0.000 0.826 184 L CB -0.804 41.309 42.059 0.090 0.000 0.943 184 L HN 0.602 nan 8.230 nan 0.000 0.452 185 T N -4.509 110.000 114.554 -0.074 0.000 3.035 185 T HA -0.074 4.356 4.350 0.134 0.000 0.259 185 T C 1.080 175.730 174.700 -0.083 0.000 1.078 185 T CA -0.131 61.941 62.100 -0.047 0.000 1.132 185 T CB -0.229 68.631 68.868 -0.013 0.000 0.900 185 T HN 0.198 nan 8.240 nan 0.000 0.480 186 N N 1.907 120.525 118.700 -0.137 0.000 2.452 186 N HA 0.050 4.870 4.740 0.134 0.000 0.266 186 N C 1.217 176.635 175.510 -0.154 0.000 1.175 186 N CA 0.237 53.210 53.050 -0.129 0.000 0.945 186 N CB 1.453 39.850 38.487 -0.150 0.000 1.063 186 N HN 0.261 nan 8.380 nan 0.000 0.472 187 S N 3.305 118.941 115.700 -0.106 0.000 2.370 187 S HA -0.154 4.396 4.470 0.134 0.000 0.226 187 S C 0.996 175.507 174.600 -0.149 0.000 1.033 187 S CA 1.326 59.457 58.200 -0.115 0.000 1.011 187 S CB -0.027 63.133 63.200 -0.066 0.000 0.852 187 S HN 0.632 nan 8.310 nan 0.000 0.457 188 D N 0.936 121.249 120.400 -0.145 0.000 2.117 188 D HA -0.100 4.621 4.640 0.134 0.000 0.197 188 D C 2.201 178.317 176.300 -0.307 0.000 0.987 188 D CA 1.670 55.544 54.000 -0.210 0.000 0.829 188 D CB -0.694 39.937 40.800 -0.281 0.000 0.961 188 D HN 0.550 nan 8.370 nan 0.000 0.460 189 V N -0.636 119.048 119.914 -0.383 0.000 2.427 189 V HA -0.154 4.046 4.120 0.134 0.000 0.248 189 V C 2.392 178.237 176.094 -0.415 0.000 1.051 189 V CA 1.060 63.056 62.300 -0.507 0.000 1.048 189 V CB -0.856 30.561 31.823 -0.677 0.000 0.666 189 V HN -0.008 nan 8.190 nan 0.000 0.456 190 V N 1.688 121.385 119.914 -0.362 0.000 2.407 190 V HA -0.254 3.946 4.120 0.134 0.000 0.248 190 V C 2.550 178.475 176.094 -0.281 0.000 1.055 190 V CA 2.628 64.687 62.300 -0.402 0.000 1.049 190 V CB -0.962 30.575 31.823 -0.476 0.000 0.662 190 V HN 0.761 nan 8.190 nan 0.000 0.455 191 D N -0.358 119.917 120.400 -0.207 0.000 2.117 191 D HA -0.191 4.529 4.640 0.134 0.000 0.197 191 D C 2.373 178.617 176.300 -0.093 0.000 0.987 191 D CA 1.665 55.589 54.000 -0.127 0.000 0.829 191 D CB -0.161 40.584 40.800 -0.092 0.000 0.961 191 D HN 0.294 nan 8.370 nan 0.000 0.460 192 S N -1.025 114.609 115.700 -0.110 0.000 2.359 192 S HA -0.119 4.432 4.470 0.134 0.000 0.224 192 S C 2.110 176.719 174.600 0.015 0.000 1.035 192 S CA 1.111 59.287 58.200 -0.039 0.000 1.018 192 S CB -0.462 62.731 63.200 -0.011 0.000 0.876 192 S HN 0.363 nan 8.310 nan 0.000 0.448 193 I N 1.951 122.504 120.570 -0.028 0.000 2.208 193 I HA -0.220 4.030 4.170 0.134 0.000 0.245 193 I C 2.141 178.276 176.117 0.029 0.000 1.097 193 I CA 1.139 62.463 61.300 0.040 0.000 1.363 193 I CB -0.480 37.513 38.000 -0.012 0.000 1.051 193 I HN 0.325 nan 8.210 nan 0.000 0.413 194 N N 0.370 119.055 118.700 -0.025 0.000 2.142 194 N HA -0.143 4.677 4.740 0.134 0.000 0.186 194 N C 1.894 177.400 175.510 -0.006 0.000 1.023 194 N CA 1.393 54.433 53.050 -0.016 0.000 0.852 194 N CB -0.704 37.760 38.487 -0.038 0.000 0.998 194 N HN 0.380 nan 8.380 nan 0.000 0.424 195 C N 0.917 120.217 119.300 0.000 0.000 2.425 195 C HA 0.047 4.587 4.460 0.134 0.000 0.277 195 C C 2.760 177.758 174.990 0.014 0.000 1.280 195 C CA 0.036 59.063 59.018 0.015 0.000 1.744 195 C CB -1.029 26.729 27.740 0.031 0.000 1.989 195 C HN 0.395 nan 8.230 nan 0.000 0.491 196 I N 1.323 121.909 120.570 0.025 0.000 2.315 196 I HA -0.173 4.077 4.170 0.134 0.000 0.248 196 I C 2.165 178.283 176.117 0.002 0.000 1.117 196 I CA 1.235 62.551 61.300 0.025 0.000 1.404 196 I CB -0.552 37.495 38.000 0.078 0.000 1.071 196 I HN 0.397 nan 8.210 nan 0.000 0.419 197 N N 0.795 119.487 118.700 -0.014 0.000 2.120 197 N HA -0.202 4.618 4.740 0.134 0.000 0.188 197 N C 1.851 177.326 175.510 -0.058 0.000 1.024 197 N CA 1.340 54.343 53.050 -0.077 0.000 0.852 197 N CB -0.300 38.133 38.487 -0.090 0.000 1.003 197 N HN 0.487 nan 8.380 nan 0.000 0.424 198 Q N 0.317 120.098 119.800 -0.031 0.000 2.079 198 Q HA 0.013 4.433 4.340 0.134 0.000 0.200 198 Q C 2.230 178.220 176.000 -0.016 0.000 0.974 198 Q CA 0.834 56.624 55.803 -0.022 0.000 0.840 198 Q CB -0.126 28.608 28.738 -0.007 0.000 0.898 198 Q HN 0.344 nan 8.270 nan 0.000 0.430 199 L N 0.774 121.986 121.223 -0.019 0.000 2.083 199 L HA -0.184 4.236 4.340 0.134 0.000 0.209 199 L C 2.044 178.910 176.870 -0.008 0.000 1.083 199 L CA 0.625 55.445 54.840 -0.033 0.000 0.752 199 L CB -0.464 41.538 42.059 -0.095 0.000 0.899 199 L HN 0.270 nan 8.230 nan 0.000 0.433 200 N N -0.137 118.561 118.700 -0.003 0.000 2.120 200 N HA -0.225 4.595 4.740 0.134 0.000 0.188 200 N C 1.900 177.446 175.510 0.060 0.000 1.024 200 N CA 1.150 54.238 53.050 0.063 0.000 0.852 200 N CB -0.139 38.364 38.487 0.027 0.000 1.003 200 N HN 0.281 nan 8.380 nan 0.000 0.424 201 Q N 1.305 121.098 119.800 -0.012 0.000 2.084 201 Q HA -0.094 4.326 4.340 0.134 0.000 0.202 201 Q C 1.089 177.063 176.000 -0.043 0.000 0.978 201 Q CA 1.530 57.306 55.803 -0.045 0.000 0.844 201 Q CB -0.227 28.480 28.738 -0.051 0.000 0.898 201 Q HN 0.241 nan 8.270 nan 0.000 0.426 202 D N -0.563 119.831 120.400 -0.009 0.000 2.117 202 D HA -0.150 4.570 4.640 0.134 0.000 0.197 202 D C 1.594 177.899 176.300 0.009 0.000 0.987 202 D CA 1.032 55.033 54.000 0.001 0.000 0.829 202 D CB -0.412 40.401 40.800 0.021 0.000 0.961 202 D HN 0.327 nan 8.370 nan 0.000 0.460 203 F N 2.038 121.907 119.950 -0.135 0.000 2.069 203 F HA -0.228 4.380 4.527 0.134 0.000 0.298 203 F C 2.114 177.773 175.800 -0.234 0.000 1.113 203 F CA 1.110 58.965 58.000 -0.241 0.000 1.214 203 F CB -0.686 38.097 39.000 -0.362 0.000 0.978 203 F HN -0.209 nan 8.300 nan 0.000 0.474 204 V N 1.395 120.946 119.914 -0.605 0.000 2.295 204 V HA -0.342 3.858 4.120 0.134 0.000 0.246 204 V C 2.348 178.222 176.094 -0.368 0.000 1.049 204 V CA 2.245 64.162 62.300 -0.639 0.000 1.024 204 V CB -1.008 30.596 31.823 -0.365 0.000 0.648 204 V HN 0.366 nan 8.190 nan 0.000 0.447 205 N N 0.195 118.765 118.700 -0.216 0.000 2.104 205 N HA -0.153 4.667 4.740 0.134 0.000 0.190 205 N C 1.920 177.362 175.510 -0.113 0.000 1.024 205 N CA 2.072 55.041 53.050 -0.135 0.000 0.853 205 N CB -0.778 37.659 38.487 -0.083 0.000 1.008 205 N HN 0.481 nan 8.380 nan 0.000 0.424 206 T N 0.961 115.455 114.554 -0.099 0.000 2.708 206 T HA -0.051 4.379 4.350 0.134 0.000 0.266 206 T C 2.171 176.846 174.700 -0.042 0.000 1.037 206 T CA 1.019 63.096 62.100 -0.038 0.000 1.146 206 T CB -0.391 68.495 68.868 0.030 0.000 0.865 206 T HN -0.023 nan 8.240 nan 0.000 0.435 207 V N 1.159 121.000 119.914 -0.121 0.000 2.295 207 V HA -0.151 4.050 4.120 0.134 0.000 0.246 207 V C 2.673 178.732 176.094 -0.059 0.000 1.049 207 V CA 1.643 63.905 62.300 -0.064 0.000 1.024 207 V CB -0.536 31.174 31.823 -0.188 0.000 0.648 207 V HN 0.214 nan 8.190 nan 0.000 0.447 208 R N 0.397 120.819 120.500 -0.131 0.000 2.105 208 R HA -0.075 4.346 4.340 0.134 0.000 0.239 208 R C 2.264 178.528 176.300 -0.060 0.000 1.135 208 R CA 1.494 57.531 56.100 -0.105 0.000 0.967 208 R CB -0.957 29.263 30.300 -0.134 0.000 0.861 208 R HN 0.538 nan 8.270 nan 0.000 0.442 209 A N -0.296 122.495 122.820 -0.050 0.000 2.070 209 A HA -0.158 4.242 4.320 0.134 0.000 0.220 209 A C 1.944 179.524 177.584 -0.008 0.000 1.159 209 A CA 1.902 53.922 52.037 -0.028 0.000 0.656 209 A CB -0.899 18.087 19.000 -0.023 0.000 0.800 209 A HN 0.529 nan 8.150 nan 0.000 0.453 210 T N -3.391 111.168 114.554 0.008 0.000 3.118 210 T HA 0.387 4.817 4.350 0.134 0.000 0.260 210 T C 1.334 176.049 174.700 0.024 0.000 1.139 210 T CA 1.050 63.167 62.100 0.029 0.000 1.085 210 T CB -0.784 68.123 68.868 0.065 0.000 0.934 210 T HN 1.793 nan 8.240 nan 0.000 0.518 211 G N 0.872 109.675 108.800 0.005 0.000 2.633 211 G HA2 0.219 4.259 3.960 0.134 0.000 0.263 211 G HA3 0.219 4.259 3.960 0.134 0.000 0.263 211 G C 0.681 175.587 174.900 0.009 0.000 1.310 211 G CA 0.004 45.102 45.100 -0.003 0.000 0.914 211 G HN 1.744 nan 8.290 nan 0.000 0.569 212 G N -1.090 107.713 108.800 0.004 0.000 2.574 212 G HA2 -0.265 3.775 3.960 0.134 0.000 0.286 212 G HA3 -0.265 3.775 3.960 0.134 0.000 0.286 212 G C 1.040 175.944 174.900 0.006 0.000 1.212 212 G CA 1.348 46.456 45.100 0.012 0.000 0.979 212 G HN 1.523 nan 8.290 nan 0.000 0.557 213 K N 0.841 121.256 120.400 0.025 0.000 2.288 213 K HA 0.010 4.410 4.320 0.134 0.000 0.201 213 K C 2.169 178.761 176.600 -0.013 0.000 1.048 213 K CA 0.953 57.249 56.287 0.015 0.000 0.956 213 K CB -0.155 32.376 32.500 0.052 0.000 0.746 213 K HN 0.344 nan 8.250 nan 0.000 0.461 214 N N 1.223 119.932 118.700 0.015 0.000 2.309 214 N HA -0.093 4.728 4.740 0.134 0.000 0.182 214 N C 1.584 177.059 175.510 -0.058 0.000 1.018 214 N CA 0.960 54.012 53.050 0.003 0.000 0.876 214 N CB -0.047 38.499 38.487 0.098 0.000 0.972 214 N HN 0.179 nan 8.380 nan 0.000 0.434 215 A N 0.369 123.155 122.820 -0.056 0.000 2.015 215 A HA -0.055 4.345 4.320 0.134 0.000 0.219 215 A C 2.092 179.598 177.584 -0.131 0.000 1.163 215 A CA 1.673 53.659 52.037 -0.086 0.000 0.646 215 A CB -0.193 18.769 19.000 -0.064 0.000 0.806 215 A HN 0.395 nan 8.150 nan 0.000 0.448 216 S N -0.908 114.710 115.700 -0.137 0.000 2.603 216 S HA 0.177 4.727 4.470 0.134 0.000 0.232 216 S C 0.743 175.178 174.600 -0.275 0.000 1.016 216 S CA -0.225 57.858 58.200 -0.195 0.000 0.976 216 S CB -0.256 62.856 63.200 -0.146 0.000 0.921 216 S HN 0.729 nan 8.310 nan 0.000 0.516 217 R N 0.239 120.599 120.500 -0.233 0.000 2.679 217 R HA 0.303 4.723 4.340 0.134 0.000 0.269 217 R C -1.112 174.992 176.300 -0.326 0.000 1.076 217 R CA -0.486 55.468 56.100 -0.243 0.000 1.160 217 R CB 0.066 30.228 30.300 -0.230 0.000 1.054 217 R HN 0.214 nan 8.270 nan 0.000 0.507 218 Y N 1.186 121.315 120.300 -0.285 0.000 2.346 218 Y HA 0.256 4.887 4.550 0.135 0.000 0.330 218 Y C 0.181 176.006 175.900 -0.125 0.000 1.178 218 Y CA -0.107 57.840 58.100 -0.254 0.000 1.331 218 Y CB 0.926 39.165 38.460 -0.368 0.000 1.253 218 Y HN 0.297 nan 8.280 nan 0.000 0.529 219 L N 4.197 125.454 121.223 0.057 0.000 2.362 219 L HA 0.591 5.011 4.340 0.134 0.000 0.271 219 L C -0.716 176.266 176.870 0.186 0.000 1.002 219 L CA -0.884 54.028 54.840 0.120 0.000 0.818 219 L CB 1.980 44.010 42.059 -0.049 0.000 1.298 219 L HN 0.536 nan 8.230 nan 0.000 0.420 220 M N 1.941 121.687 119.600 0.243 0.000 2.364 220 M HA 0.509 5.069 4.480 0.134 0.000 0.334 220 M C -1.325 175.065 176.300 0.150 0.000 1.107 220 M CA -0.319 55.083 55.300 0.170 0.000 0.988 220 M CB 2.066 34.754 32.600 0.147 0.000 1.673 220 M HN 0.534 nan 8.290 nan 0.000 0.441 221 C N 3.709 123.081 119.300 0.121 0.000 2.481 221 C HA 0.710 5.250 4.460 0.134 0.000 0.324 221 C C -2.366 172.691 174.990 0.112 0.000 1.170 221 C CA -1.106 57.985 59.018 0.122 0.000 1.361 221 C CB 1.837 29.689 27.740 0.187 0.000 1.977 221 C HN 0.532 nan 8.230 nan 0.000 0.459 222 P HA 0.507 nan 4.420 nan 0.000 0.285 222 P C -0.250 177.128 177.300 0.130 0.000 1.280 222 P CA 0.187 63.284 63.100 -0.006 0.000 0.862 222 P CB 1.738 33.375 31.700 -0.106 0.000 1.153 223 G N -0.462 108.351 108.800 0.022 0.000 2.702 223 G HA2 0.254 4.294 3.960 0.134 0.000 0.254 223 G HA3 0.254 4.294 3.960 0.134 0.000 0.254 223 G C -1.095 173.874 174.900 0.115 0.000 1.380 223 G CA -0.707 44.493 45.100 0.167 0.000 1.042 223 G HN 0.439 nan 8.290 nan 0.000 0.557 224 Y N 0.285 120.616 120.300 0.051 0.000 2.802 224 Y HA 0.120 4.750 4.550 0.134 0.000 0.333 224 Y C 1.379 177.265 175.900 -0.023 0.000 1.244 224 Y CA 1.087 59.183 58.100 -0.006 0.000 1.558 224 Y CB 0.028 38.481 38.460 -0.012 0.000 1.233 224 Y HN 0.482 nan 8.280 nan 0.000 0.547 225 V N 4.011 123.626 119.914 -0.498 0.000 3.292 225 V HA -0.428 3.772 4.120 0.134 0.000 0.184 225 V C 0.989 177.000 176.094 -0.139 0.000 0.459 225 V CA 1.158 63.263 62.300 -0.324 0.000 1.088 225 V CB -2.953 28.735 31.823 -0.225 0.000 1.239 225 V HN 1.750 nan 8.190 nan 0.000 1.148 226 A N -1.422 121.296 122.820 -0.169 0.000 2.798 226 A HA -0.181 4.219 4.320 0.134 0.000 0.282 226 A C 0.993 178.501 177.584 -0.125 0.000 1.464 226 A CA 1.496 53.389 52.037 -0.241 0.000 0.844 226 A CB -2.024 16.604 19.000 -0.620 0.000 1.006 226 A HN 2.363 nan 8.150 nan 0.000 0.577 227 S N -1.755 113.941 115.700 -0.007 0.000 2.617 227 S HA 0.605 5.155 4.470 0.134 0.000 0.269 227 S C -1.062 173.556 174.600 0.030 0.000 1.292 227 S CA -0.762 57.471 58.200 0.055 0.000 1.010 227 S CB 1.057 64.359 63.200 0.170 0.000 0.944 227 S HN 0.115 nan 8.310 nan 0.000 0.536 228 P HA -0.067 nan 4.420 nan 0.000 0.215 228 P C 0.718 178.077 177.300 0.099 0.000 1.153 228 P CA 1.122 64.242 63.100 0.033 0.000 0.853 228 P CB -0.010 31.669 31.700 -0.036 0.000 0.788 229 D N -1.040 119.474 120.400 0.189 0.000 2.178 229 D HA -0.072 4.648 4.640 0.134 0.000 0.202 229 D C 2.189 178.584 176.300 0.158 0.000 0.974 229 D CA 1.439 55.571 54.000 0.220 0.000 0.841 229 D CB -0.952 40.026 40.800 0.298 0.000 0.953 229 D HN 0.159 nan 8.370 nan 0.000 0.478 230 G N 0.473 109.356 108.800 0.137 0.000 2.443 230 G HA2 -0.101 3.939 3.960 0.134 0.000 0.219 230 G HA3 -0.101 3.939 3.960 0.134 0.000 0.219 230 G C 1.548 176.432 174.900 -0.026 0.000 1.131 230 G CA 0.909 46.087 45.100 0.131 0.000 0.775 230 G HN 0.382 nan 8.290 nan 0.000 0.547 231 A N 0.270 122.980 122.820 -0.182 0.000 2.044 231 A HA 0.205 4.605 4.320 0.134 0.000 0.213 231 A C 2.444 179.920 177.584 -0.180 0.000 1.169 231 A CA 1.862 53.552 52.037 -0.577 0.000 0.724 231 A CB -0.261 18.450 19.000 -0.483 0.000 0.840 231 A HN 0.401 nan 8.150 nan 0.000 0.463 232 T N -1.015 113.557 114.554 0.030 0.000 3.057 232 T HA 0.052 4.482 4.350 0.134 0.000 0.254 232 T C 0.716 175.468 174.700 0.087 0.000 1.094 232 T CA 0.162 62.306 62.100 0.074 0.000 1.088 232 T CB -0.882 68.032 68.868 0.078 0.000 0.934 232 T HN 0.601 nan 8.240 nan 0.000 0.497 233 N N 1.763 120.540 118.700 0.128 0.000 2.415 233 N HA 0.033 4.853 4.740 0.134 0.000 0.248 233 N C 0.284 175.854 175.510 0.100 0.000 1.271 233 N CA -0.161 52.963 53.050 0.123 0.000 0.913 233 N CB 0.332 38.926 38.487 0.177 0.000 1.129 233 N HN -0.117 nan 8.380 nan 0.000 0.444 234 D N -0.371 120.003 120.400 -0.043 0.000 2.263 234 D HA -0.147 4.573 4.640 0.134 0.000 0.208 234 D C 0.890 177.093 176.300 -0.162 0.000 0.971 234 D CA 1.322 55.231 54.000 -0.152 0.000 0.867 234 D CB -0.255 40.362 40.800 -0.304 0.000 0.929 234 D HN 0.596 nan 8.370 nan 0.000 0.492 235 Y N -0.220 120.140 120.300 0.101 0.000 2.516 235 Y HA 0.029 4.659 4.550 0.133 0.000 0.291 235 Y C 0.842 176.813 175.900 0.119 0.000 1.131 235 Y CA -0.361 57.788 58.100 0.081 0.000 1.281 235 Y CB -0.465 38.026 38.460 0.051 0.000 1.013 235 Y HN -0.133 nan 8.280 nan 0.000 0.554 236 F N 2.407 122.453 119.950 0.160 0.000 2.543 236 F HA 0.285 4.893 4.527 0.135 0.000 0.375 236 F C 0.214 176.078 175.800 0.108 0.000 1.075 236 F CA -0.532 57.550 58.000 0.136 0.000 1.225 236 F CB 0.321 39.412 39.000 0.151 0.000 1.099 236 F HN -0.166 nan 8.300 nan 0.000 0.561 237 R N 6.530 126.647 120.500 -0.638 0.000 2.476 237 R HA 0.331 4.751 4.340 0.134 0.000 0.305 237 R C -0.796 175.105 176.300 -0.666 0.000 0.965 237 R CA -1.200 54.629 56.100 -0.451 0.000 0.867 237 R CB 1.862 32.033 30.300 -0.214 0.000 1.176 237 R HN 0.657 nan 8.270 nan 0.000 0.447 238 M N 3.969 123.344 119.600 -0.376 0.000 2.239 238 M HA 0.166 4.726 4.480 0.134 0.000 0.348 238 M C -2.094 174.111 176.300 -0.159 0.000 1.239 238 M CA -1.387 53.788 55.300 -0.208 0.000 1.114 238 M CB 0.492 33.104 32.600 0.020 0.000 1.641 238 M HN 0.298 nan 8.290 nan 0.000 0.453 239 P HA 0.040 nan 4.420 nan 0.000 0.269 239 P C -1.039 176.210 177.300 -0.084 0.000 1.209 239 P CA -0.213 62.825 63.100 -0.103 0.000 0.776 239 P CB 0.339 31.987 31.700 -0.086 0.000 0.876 240 N N 2.359 121.010 118.700 -0.082 0.000 2.470 240 N HA 0.023 4.843 4.740 0.134 0.000 0.268 240 N C -0.669 174.789 175.510 -0.088 0.000 1.136 240 N CA 0.021 53.028 53.050 -0.073 0.000 0.961 240 N CB 0.406 38.855 38.487 -0.063 0.000 1.067 240 N HN 0.333 nan 8.380 nan 0.000 0.468 241 D N 2.398 122.744 120.400 -0.089 0.000 2.326 241 D HA 0.302 5.022 4.640 0.134 0.000 0.251 241 D C 0.427 176.669 176.300 -0.096 0.000 1.023 241 D CA -0.635 53.299 54.000 -0.109 0.000 0.966 241 D CB 1.372 42.100 40.800 -0.121 0.000 1.156 241 D HN 0.515 nan 8.370 nan 0.000 0.494 242 I N -0.713 119.794 120.570 -0.103 0.000 2.892 242 I HA 0.158 4.409 4.170 0.134 0.000 0.287 242 I C 0.246 176.317 176.117 -0.078 0.000 1.205 242 I CA -0.441 60.808 61.300 -0.085 0.000 1.409 242 I CB 0.330 38.278 38.000 -0.086 0.000 1.367 242 I HN 0.019 nan 8.210 nan 0.000 0.597 243 S N 3.734 119.397 115.700 -0.063 0.000 2.568 243 S HA 0.384 4.935 4.470 0.134 0.000 0.282 243 S C 1.171 175.735 174.600 -0.060 0.000 1.338 243 S CA 0.200 58.366 58.200 -0.055 0.000 1.045 243 S CB 0.915 64.089 63.200 -0.044 0.000 0.873 243 S HN 1.299 nan 8.310 nan 0.000 0.516 244 G N 2.312 111.078 108.800 -0.058 0.000 2.284 244 G HA2 -0.226 3.814 3.960 0.134 0.000 0.230 244 G HA3 -0.226 3.814 3.960 0.134 0.000 0.230 244 G C -0.031 174.822 174.900 -0.077 0.000 1.021 244 G CA -0.302 44.762 45.100 -0.060 0.000 0.619 244 G HN 0.595 nan 8.290 nan 0.000 0.510 245 N N 0.929 119.573 118.700 -0.094 0.000 2.524 245 N HA 0.591 5.411 4.740 0.134 0.000 0.283 245 N C -0.668 174.776 175.510 -0.110 0.000 1.142 245 N CA -0.257 52.718 53.050 -0.125 0.000 0.984 245 N CB 1.388 39.783 38.487 -0.153 0.000 1.155 245 N HN 0.433 nan 8.380 nan 0.000 0.467 246 N N 0.997 119.623 118.700 -0.123 0.000 2.500 246 N HA 0.222 5.042 4.740 0.134 0.000 0.291 246 N C -1.237 174.213 175.510 -0.100 0.000 1.092 246 N CA -0.377 52.619 53.050 -0.090 0.000 0.890 246 N CB 0.403 38.853 38.487 -0.062 0.000 1.466 246 N HN 0.470 nan 8.380 nan 0.000 0.507 247 N N 1.997 120.653 118.700 -0.074 0.000 2.738 247 N HA -0.158 4.663 4.740 0.134 0.000 0.249 247 N C -0.610 174.847 175.510 -0.089 0.000 1.047 247 N CA 0.607 53.633 53.050 -0.041 0.000 0.707 247 N CB -0.314 38.176 38.487 0.005 0.000 0.937 247 N HN 0.583 nan 8.380 nan 0.000 0.545 248 K N -0.273 120.008 120.400 -0.198 0.000 2.372 248 K HA 0.257 4.657 4.320 0.134 0.000 0.200 248 K C 0.173 176.666 176.600 -0.178 0.000 1.022 248 K CA 0.020 56.061 56.287 -0.410 0.000 1.125 248 K CB 0.597 32.777 32.500 -0.534 0.000 0.855 248 K HN 0.315 nan 8.250 nan 0.000 0.524 249 I N 1.971 122.515 120.570 -0.045 0.000 2.354 249 I HA 0.357 4.608 4.170 0.134 0.000 0.292 249 I C 0.148 176.305 176.117 0.066 0.000 0.989 249 I CA -1.023 60.285 61.300 0.013 0.000 1.188 249 I CB 1.121 39.117 38.000 -0.006 0.000 1.342 249 I HN -0.152 nan 8.210 nan 0.000 0.457 250 I N 5.986 126.614 120.570 0.096 0.000 2.377 250 I HA 0.345 4.595 4.170 0.134 0.000 0.293 250 I C 0.000 176.129 176.117 0.019 0.000 0.987 250 I CA -0.974 60.367 61.300 0.069 0.000 1.185 250 I CB 2.061 40.128 38.000 0.112 0.000 1.341 250 I HN 0.138 nan 8.210 nan 0.000 0.455 251 V N 4.671 124.534 119.914 -0.085 0.000 2.583 251 V HA 0.151 4.351 4.120 0.134 0.000 0.287 251 V C 0.411 176.455 176.094 -0.084 0.000 1.051 251 V CA -0.113 62.093 62.300 -0.157 0.000 1.010 251 V CB 1.353 32.886 31.823 -0.482 0.000 0.988 251 V HN 0.796 nan 8.190 nan 0.000 0.478 252 S N 4.299 119.961 115.700 -0.062 0.000 2.437 252 S HA 0.753 5.303 4.470 0.134 0.000 0.305 252 S C -0.710 173.836 174.600 -0.089 0.000 1.109 252 S CA -0.521 57.662 58.200 -0.029 0.000 1.099 252 S CB 1.194 64.389 63.200 -0.008 0.000 1.004 252 S HN 1.020 nan 8.310 nan 0.000 0.475 253 V N 2.910 122.814 119.914 -0.016 0.000 2.925 253 V HA 0.688 4.888 4.120 0.134 0.000 0.311 253 V C -1.299 174.872 176.094 0.130 0.000 1.104 253 V CA -0.808 61.475 62.300 -0.029 0.000 0.954 253 V CB 1.496 33.327 31.823 0.012 0.000 1.022 253 V HN 1.016 nan 8.190 nan 0.000 0.427 254 H N 2.530 121.576 119.070 -0.041 0.000 2.538 254 H HA 0.853 5.491 4.556 0.136 0.000 0.353 254 H C -0.259 174.986 175.328 -0.138 0.000 1.109 254 H CA -0.446 55.550 56.048 -0.086 0.000 1.192 254 H CB 2.217 31.961 29.762 -0.030 0.000 1.555 254 H HN 1.167 nan 8.280 nan 0.000 0.518 255 A N 3.589 126.337 122.820 -0.120 0.000 2.768 255 A HA 0.232 4.632 4.320 0.134 0.000 0.298 255 A C -1.675 175.883 177.584 -0.042 0.000 1.159 255 A CA -0.601 51.318 52.037 -0.196 0.000 0.783 255 A CB -0.107 18.460 19.000 -0.722 0.000 1.333 255 A HN 0.686 nan 8.150 nan 0.000 0.412 256 Y N 1.028 121.444 120.300 0.195 0.000 2.736 256 Y HA 0.341 4.968 4.550 0.128 0.000 0.339 256 Y C 0.333 176.490 175.900 0.427 0.000 1.301 256 Y CA -0.381 57.926 58.100 0.344 0.000 1.676 256 Y CB 0.276 39.031 38.460 0.491 0.000 1.725 256 Y HN 0.607 nan 8.280 nan 0.000 0.466 257 C N 3.860 123.485 119.300 0.541 0.000 2.379 257 C HA 0.488 5.028 4.460 0.134 0.000 0.323 257 C C -2.119 173.265 174.990 0.655 0.000 1.262 257 C CA -1.958 57.397 59.018 0.561 0.000 1.581 257 C CB 1.362 29.390 27.740 0.480 0.000 2.221 257 C HN 0.444 nan 8.230 nan 0.000 0.497 258 P HA 0.017 nan 4.420 nan 0.000 0.284 258 P C 0.721 178.268 177.300 0.413 0.000 1.253 258 P CA -0.154 63.225 63.100 0.466 0.000 0.800 258 P CB 0.880 32.822 31.700 0.403 0.000 0.961 259 W N 4.971 126.396 121.300 0.208 0.000 2.338 259 W HA -0.214 4.533 4.660 0.146 0.000 0.304 259 W C 1.461 178.017 176.519 0.063 0.000 1.212 259 W CA 2.010 59.427 57.345 0.121 0.000 1.264 259 W CB -0.424 29.075 29.460 0.066 0.000 1.142 259 W HN 0.435 nan 8.180 nan 0.000 0.512 260 N N 0.545 119.282 118.700 0.062 0.000 2.348 260 N HA -0.261 4.559 4.740 0.134 0.000 0.185 260 N C 1.450 176.891 175.510 -0.114 0.000 1.019 260 N CA 1.852 54.863 53.050 -0.066 0.000 0.880 260 N CB -1.565 36.961 38.487 0.064 0.000 0.965 260 N HN 0.297 nan 8.380 nan 0.000 0.437 261 F N 0.647 120.490 119.950 -0.179 0.000 2.315 261 F HA 0.478 5.067 4.527 0.104 0.000 0.284 261 F C 2.418 178.008 175.800 -0.350 0.000 1.049 261 F CA 0.862 58.729 58.000 -0.221 0.000 1.323 261 F CB -0.536 38.370 39.000 -0.157 0.000 1.113 261 F HN 0.071 nan 8.300 nan 0.000 0.544 262 A N -0.191 122.363 122.820 -0.444 0.000 1.930 262 A HA 0.141 4.541 4.320 0.134 0.000 0.217 262 A C 2.159 179.406 177.584 -0.562 0.000 1.175 262 A CA 1.793 53.558 52.037 -0.454 0.000 0.627 262 A CB -1.374 17.670 19.000 0.072 0.000 0.815 262 A HN 0.571 nan 8.150 nan 0.000 0.443 263 G N -2.119 106.057 108.800 -1.039 0.000 2.599 263 G HA2 0.373 4.413 3.960 0.134 0.000 0.196 263 G HA3 0.373 4.413 3.960 0.134 0.000 0.196 263 G C 0.088 174.149 174.900 -1.398 0.000 1.148 263 G CA 0.050 44.243 45.100 -1.510 0.000 0.809 263 G HN 0.315 nan 8.290 nan 0.000 0.764 264 L N 2.942 123.338 121.223 -1.377 0.000 2.418 264 L HA 0.694 5.114 4.340 0.134 0.000 0.274 264 L C 0.832 177.441 176.870 -0.436 0.000 1.135 264 L CA -0.828 53.603 54.840 -0.682 0.000 0.870 264 L CB 0.286 42.073 42.059 -0.452 0.000 1.154 264 L HN 0.204 nan 8.230 nan 0.000 0.462 265 A N 5.992 128.628 122.820 -0.308 0.000 2.466 265 A HA 0.174 4.574 4.320 0.134 0.000 0.238 265 A C 1.379 178.852 177.584 -0.185 0.000 1.074 265 A CA -0.220 51.668 52.037 -0.248 0.000 0.774 265 A CB 0.218 19.106 19.000 -0.186 0.000 1.015 265 A HN 0.875 nan 8.150 nan 0.000 0.498 266 M N 1.678 121.179 119.600 -0.166 0.000 2.108 266 M HA -0.199 4.361 4.480 0.134 0.000 0.261 266 M C 2.386 178.635 176.300 -0.085 0.000 1.066 266 M CA 2.284 57.514 55.300 -0.116 0.000 1.107 266 M CB -1.908 30.631 32.600 -0.102 0.000 1.356 266 M HN 0.903 nan 8.290 nan 0.000 0.406 267 A N -0.004 122.766 122.820 -0.084 0.000 2.076 267 A HA -0.158 4.243 4.320 0.134 0.000 0.220 267 A C 1.519 179.072 177.584 -0.052 0.000 1.160 267 A CA 1.618 53.618 52.037 -0.061 0.000 0.653 267 A CB -0.584 18.380 19.000 -0.061 0.000 0.801 267 A HN 0.500 nan 8.150 nan 0.000 0.455 268 D N -1.578 118.785 120.400 -0.062 0.000 2.342 268 D HA 0.302 5.022 4.640 0.134 0.000 0.221 268 D C 1.162 177.442 176.300 -0.033 0.000 1.101 268 D CA 0.930 54.905 54.000 -0.042 0.000 0.837 268 D CB 0.311 41.087 40.800 -0.040 0.000 0.938 268 D HN 0.580 nan 8.370 nan 0.000 0.508 269 G N 0.597 109.372 108.800 -0.041 0.000 2.163 269 G HA2 -0.167 3.873 3.960 0.134 0.000 0.213 269 G HA3 -0.167 3.873 3.960 0.134 0.000 0.213 269 G C 0.736 175.613 174.900 -0.039 0.000 0.991 269 G CA -0.229 44.854 45.100 -0.029 0.000 0.653 269 G HN 0.548 nan 8.290 nan 0.000 0.518 270 G N -1.018 107.735 108.800 -0.077 0.000 2.616 270 G HA2 0.614 4.655 3.960 0.134 0.000 0.268 270 G HA3 0.614 4.655 3.960 0.134 0.000 0.268 270 G C 0.038 174.899 174.900 -0.064 0.000 1.213 270 G CA 0.765 45.802 45.100 -0.105 0.000 0.926 270 G HN 0.932 nan 8.290 nan 0.000 0.523 271 T N -1.344 113.188 114.554 -0.036 0.000 2.907 271 T HA 0.374 4.804 4.350 0.134 0.000 0.292 271 T C 0.558 175.301 174.700 0.073 0.000 1.043 271 T CA -0.682 61.438 62.100 0.034 0.000 1.003 271 T CB 1.251 70.174 68.868 0.092 0.000 1.084 271 T HN 0.601 nan 8.240 nan 0.000 0.483 272 N N 1.723 120.483 118.700 0.100 0.000 2.204 272 N HA 0.326 5.146 4.740 0.134 0.000 0.219 272 N C -0.284 175.418 175.510 0.320 0.000 1.151 272 N CA -0.459 52.676 53.050 0.141 0.000 0.867 272 N CB 0.500 39.003 38.487 0.027 0.000 1.043 272 N HN 0.555 nan 8.380 nan 0.000 0.516 273 A N 0.142 123.131 122.820 0.283 0.000 2.350 273 A HA 0.670 5.070 4.320 0.134 0.000 0.324 273 A C -1.894 175.697 177.584 0.011 0.000 1.118 273 A CA -0.671 51.454 52.037 0.147 0.000 0.783 273 A CB 1.127 20.161 19.000 0.057 0.000 1.236 273 A HN 0.398 nan 8.150 nan 0.000 0.457 274 W N 2.893 123.974 121.300 -0.365 0.000 3.326 274 W HA 0.469 5.201 4.660 0.120 0.000 0.333 274 W C -1.520 174.826 176.519 -0.288 0.000 1.108 274 W CA -0.325 56.707 57.345 -0.521 0.000 1.245 274 W CB 1.451 30.204 29.460 -1.179 0.000 1.331 274 W HN 0.614 nan 8.180 nan 0.000 0.464 275 N N 6.330 124.537 118.700 -0.823 0.000 2.457 275 N HA 0.163 4.983 4.740 0.134 0.000 0.250 275 N C 0.669 175.485 175.510 -1.157 0.000 0.982 275 N CA -0.229 52.393 53.050 -0.714 0.000 0.941 275 N CB 0.991 39.214 38.487 -0.441 0.000 1.120 275 N HN 0.772 nan 8.380 nan 0.000 0.505 276 I N 2.956 122.958 120.570 -0.945 0.000 2.567 276 I HA -0.184 4.066 4.170 0.134 0.000 0.257 276 I C 0.666 176.453 176.117 -0.549 0.000 1.184 276 I CA 0.924 61.703 61.300 -0.869 0.000 1.451 276 I CB 0.200 38.061 38.000 -0.230 0.000 1.089 276 I HN 0.470 nan 8.210 nan 0.000 0.441 277 N N 0.507 118.967 118.700 -0.399 0.000 2.353 277 N HA -0.032 4.789 4.740 0.134 0.000 0.185 277 N C -0.035 175.325 175.510 -0.251 0.000 1.098 277 N CA 0.288 53.187 53.050 -0.252 0.000 0.872 277 N CB -0.054 38.332 38.487 -0.169 0.000 0.970 277 N HN 0.394 nan 8.380 nan 0.000 0.467 278 D N 0.218 120.408 120.400 -0.349 0.000 2.280 278 D HA 0.115 4.835 4.640 0.134 0.000 0.243 278 D C 1.307 177.460 176.300 -0.245 0.000 1.129 278 D CA -0.353 53.483 54.000 -0.275 0.000 0.848 278 D CB 1.096 41.716 40.800 -0.301 0.000 1.107 278 D HN -0.011 nan 8.370 nan 0.000 0.471 279 S N 3.543 119.159 115.700 -0.139 0.000 2.383 279 S HA -0.253 4.297 4.470 0.134 0.000 0.229 279 S C 1.669 176.242 174.600 -0.046 0.000 1.030 279 S CA 0.865 59.020 58.200 -0.075 0.000 1.002 279 S CB -0.165 63.012 63.200 -0.038 0.000 0.829 279 S HN 0.377 nan 8.310 nan 0.000 0.467 280 K N 1.642 122.006 120.400 -0.061 0.000 2.026 280 K HA 0.028 4.429 4.320 0.134 0.000 0.208 280 K C 1.903 178.506 176.600 0.004 0.000 1.048 280 K CA 1.626 57.903 56.287 -0.018 0.000 0.929 280 K CB -0.597 31.884 32.500 -0.030 0.000 0.713 280 K HN 0.366 nan 8.250 nan 0.000 0.439 281 D N 0.395 120.720 120.400 -0.125 0.000 2.144 281 D HA -0.127 4.593 4.640 0.134 0.000 0.200 281 D C 1.892 178.247 176.300 0.092 0.000 0.978 281 D CA 0.970 54.870 54.000 -0.166 0.000 0.833 281 D CB -0.029 40.279 40.800 -0.820 0.000 0.961 281 D HN 0.286 nan 8.370 nan 0.000 0.470 282 Q N 0.205 119.970 119.800 -0.059 0.000 2.084 282 Q HA -0.075 4.345 4.340 0.134 0.000 0.202 282 Q C 2.271 178.471 176.000 0.334 0.000 0.978 282 Q CA 1.238 57.120 55.803 0.132 0.000 0.844 282 Q CB -0.044 28.714 28.738 0.032 0.000 0.898 282 Q HN 0.095 nan 8.270 nan 0.000 0.426 283 S N 0.873 116.716 115.700 0.238 0.000 2.400 283 S HA -0.142 4.409 4.470 0.134 0.000 0.232 283 S C 1.591 176.460 174.600 0.448 0.000 1.025 283 S CA 0.895 59.264 58.200 0.282 0.000 0.993 283 S CB -0.141 63.174 63.200 0.191 0.000 0.808 283 S HN 0.318 nan 8.310 nan 0.000 0.478 284 E N 0.624 121.106 120.200 0.469 0.000 2.265 284 E HA -0.065 4.365 4.350 0.134 0.000 0.196 284 E C 1.954 179.003 176.600 0.749 0.000 0.996 284 E CA 0.671 57.438 56.400 0.612 0.000 0.832 284 E CB -0.142 29.878 29.700 0.533 0.000 0.756 284 E HN 0.390 nan 8.360 nan 0.000 0.491 285 V N 0.626 120.898 119.914 0.597 0.000 2.672 285 V HA -0.109 4.091 4.120 0.134 0.000 0.242 285 V C 2.485 178.569 176.094 -0.016 0.000 1.059 285 V CA 1.780 64.330 62.300 0.417 0.000 1.081 285 V CB -0.206 31.877 31.823 0.433 0.000 0.752 285 V HN 0.355 nan 8.190 nan 0.000 0.472 286 T N -1.393 113.191 114.554 0.050 0.000 3.043 286 T HA -0.173 4.258 4.350 0.134 0.000 0.263 286 T C 1.816 176.400 174.700 -0.194 0.000 1.094 286 T CA 0.894 62.883 62.100 -0.184 0.000 1.127 286 T CB -0.446 68.393 68.868 -0.048 0.000 0.905 286 T HN 0.718 nan 8.240 nan 0.000 0.490 287 W N 3.277 124.584 121.300 0.011 0.000 2.317 287 W HA -0.200 4.538 4.660 0.131 0.000 0.318 287 W C 1.726 178.288 176.519 0.072 0.000 1.227 287 W CA 1.274 58.662 57.345 0.071 0.000 1.269 287 W CB -1.515 28.040 29.460 0.159 0.000 1.155 287 W HN 0.396 nan 8.180 nan 0.000 0.484 288 F N 0.441 119.554 119.950 -1.396 0.000 2.325 288 F HA 0.068 4.672 4.527 0.130 0.000 0.299 288 F C 2.470 177.967 175.800 -0.504 0.000 1.090 288 F CA 1.410 58.646 58.000 -1.274 0.000 1.392 288 F CB -1.240 36.795 39.000 -1.609 0.000 1.053 288 F HN -0.202 nan 8.300 nan 0.000 0.521 289 M N 0.685 119.560 119.600 -1.209 0.000 2.175 289 M HA -0.147 4.414 4.480 0.134 0.000 0.264 289 M C 1.545 177.663 176.300 -0.304 0.000 1.063 289 M CA 1.543 56.380 55.300 -0.772 0.000 1.119 289 M CB -0.595 31.493 32.600 -0.853 0.000 1.377 289 M HN 0.112 nan 8.290 nan 0.000 0.415 290 D N 0.452 120.717 120.400 -0.225 0.000 2.144 290 D HA -0.109 4.611 4.640 0.134 0.000 0.200 290 D C 1.659 177.987 176.300 0.045 0.000 0.978 290 D CA 1.050 55.031 54.000 -0.032 0.000 0.833 290 D CB -0.457 40.345 40.800 0.004 0.000 0.961 290 D HN 0.285 nan 8.370 nan 0.000 0.470 291 N N 0.697 119.406 118.700 0.014 0.000 2.120 291 N HA -0.086 4.734 4.740 0.134 0.000 0.188 291 N C 2.078 177.609 175.510 0.036 0.000 1.024 291 N CA 0.486 53.567 53.050 0.051 0.000 0.852 291 N CB -0.318 38.221 38.487 0.088 0.000 1.003 291 N HN 0.283 nan 8.380 nan 0.000 0.424 292 I N -0.238 120.358 120.570 0.043 0.000 2.226 292 I HA -0.293 3.957 4.170 0.134 0.000 0.245 292 I C 2.166 178.359 176.117 0.127 0.000 1.100 292 I CA 0.967 62.340 61.300 0.120 0.000 1.374 292 I CB -0.279 37.785 38.000 0.106 0.000 1.057 292 I HN 0.090 nan 8.210 nan 0.000 0.413 293 Y N 2.406 122.692 120.300 -0.024 0.000 2.114 293 Y HA -0.279 4.351 4.550 0.135 0.000 0.284 293 Y C 2.430 178.321 175.900 -0.016 0.000 1.143 293 Y CA 1.754 59.843 58.100 -0.018 0.000 1.135 293 Y CB -0.430 37.998 38.460 -0.054 0.000 0.980 293 Y HN 0.178 nan 8.280 nan 0.000 0.499 294 N N 0.397 119.055 118.700 -0.070 0.000 2.120 294 N HA -0.164 4.656 4.740 0.134 0.000 0.188 294 N C 1.781 177.160 175.510 -0.217 0.000 1.024 294 N CA 1.629 54.580 53.050 -0.164 0.000 0.852 294 N CB -0.362 38.110 38.487 -0.025 0.000 1.003 294 N HN 0.251 nan 8.380 nan 0.000 0.424 295 K N -0.469 119.795 120.400 -0.226 0.000 2.186 295 K HA 0.044 4.444 4.320 0.134 0.000 0.202 295 K C 0.840 177.088 176.600 -0.586 0.000 1.052 295 K CA 1.065 57.089 56.287 -0.438 0.000 0.965 295 K CB 0.103 32.264 32.500 -0.565 0.000 0.746 295 K HN 0.163 nan 8.250 nan 0.000 0.457 296 Y N -1.615 118.644 120.300 -0.067 0.000 3.105 296 Y HA 0.080 4.710 4.550 0.133 0.000 0.216 296 Y C 2.282 178.136 175.900 -0.076 0.000 0.943 296 Y CA 0.937 59.008 58.100 -0.047 0.000 1.535 296 Y CB -0.639 37.819 38.460 -0.004 0.000 1.475 296 Y HN 0.083 nan 8.280 nan 0.000 0.435 297 T N -1.227 113.396 114.554 0.114 0.000 2.803 297 T HA -0.197 4.233 4.350 0.134 0.000 0.269 297 T C 1.970 176.619 174.700 -0.086 0.000 1.052 297 T CA 1.658 63.794 62.100 0.060 0.000 1.136 297 T CB -0.875 68.091 68.868 0.162 0.000 0.864 297 T HN 0.350 nan 8.240 nan 0.000 0.467 298 S N 1.807 117.245 115.700 -0.437 0.000 2.442 298 S HA -0.039 4.511 4.470 0.134 0.000 0.236 298 S C 1.987 176.452 174.600 -0.225 0.000 1.007 298 S CA 0.376 58.230 58.200 -0.577 0.000 0.965 298 S CB -0.490 62.050 63.200 -1.100 0.000 0.773 298 S HN 0.636 nan 8.310 nan 0.000 0.504 299 R N 0.660 121.070 120.500 -0.150 0.000 2.359 299 R HA 0.332 4.753 4.340 0.134 0.000 0.231 299 R C 1.325 177.621 176.300 -0.006 0.000 0.913 299 R CA 0.350 56.411 56.100 -0.065 0.000 1.075 299 R CB 0.020 30.288 30.300 -0.054 0.000 1.087 299 R HN 0.549 nan 8.270 nan 0.000 0.515 300 G N 1.555 110.360 108.800 0.008 0.000 2.136 300 G HA2 -0.268 3.773 3.960 0.134 0.000 0.242 300 G HA3 -0.268 3.773 3.960 0.134 0.000 0.242 300 G C 0.071 175.007 174.900 0.061 0.000 0.989 300 G CA -0.239 44.882 45.100 0.035 0.000 0.682 300 G HN 0.254 nan 8.290 nan 0.000 0.522 301 I N 2.798 123.424 120.570 0.093 0.000 2.321 301 I HA 0.309 4.559 4.170 0.134 0.000 0.291 301 I C -1.628 174.539 176.117 0.083 0.000 0.998 301 I CA -2.514 58.852 61.300 0.111 0.000 1.227 301 I CB 1.656 39.780 38.000 0.207 0.000 1.368 301 I HN -0.090 nan 8.210 nan 0.000 0.466 302 P HA 0.120 nan 4.420 nan 0.000 0.271 302 P C -0.846 176.454 177.300 -0.000 0.000 1.216 302 P CA 0.002 63.128 63.100 0.042 0.000 0.776 302 P CB 1.428 33.161 31.700 0.055 0.000 0.881 303 V N 4.553 124.479 119.914 0.020 0.000 2.760 303 V HA 0.456 4.657 4.120 0.134 0.000 0.309 303 V C 0.211 176.337 176.094 0.053 0.000 1.077 303 V CA -0.598 61.702 62.300 0.001 0.000 0.910 303 V CB 2.222 34.053 31.823 0.013 0.000 1.008 303 V HN 0.419 nan 8.190 nan 0.000 0.424 304 I N 4.488 125.094 120.570 0.059 0.000 2.466 304 I HA 0.472 4.722 4.170 0.134 0.000 0.289 304 I C -0.577 175.615 176.117 0.124 0.000 1.026 304 I CA -0.495 60.864 61.300 0.098 0.000 1.078 304 I CB 2.252 40.311 38.000 0.100 0.000 1.249 304 I HN 0.472 nan 8.210 nan 0.000 0.429 305 I N 5.931 126.591 120.570 0.151 0.000 2.260 305 I HA 0.118 4.368 4.170 0.134 0.000 0.297 305 I C 1.521 177.734 176.117 0.159 0.000 1.143 305 I CA 0.167 61.574 61.300 0.179 0.000 1.271 305 I CB 0.882 39.022 38.000 0.233 0.000 1.461 305 I HN 0.818 nan 8.210 nan 0.000 0.530 306 G N 5.358 114.286 108.800 0.213 0.000 2.509 306 G HA2 -0.049 3.991 3.960 0.134 0.000 0.218 306 G HA3 -0.049 3.991 3.960 0.134 0.000 0.218 306 G C 0.515 175.402 174.900 -0.022 0.000 1.124 306 G CA 0.341 45.543 45.100 0.170 0.000 0.776 306 G HN 0.601 nan 8.290 nan 0.000 0.547 307 E N -0.992 119.098 120.200 -0.184 0.000 2.304 307 E HA 0.466 4.896 4.350 0.134 0.000 0.277 307 E C -1.014 175.252 176.600 -0.556 0.000 0.898 307 E CA -0.817 55.351 56.400 -0.386 0.000 0.764 307 E CB 2.168 31.429 29.700 -0.732 0.000 1.216 307 E HN 0.293 nan 8.360 nan 0.000 0.419 308 C N 0.423 119.420 119.300 -0.505 0.000 3.321 308 C HA 1.025 5.565 4.460 0.134 0.000 0.329 308 C C 0.181 175.039 174.990 -0.221 0.000 1.394 308 C CA -0.013 58.647 59.018 -0.596 0.000 1.291 308 C CB 1.021 28.460 27.740 -0.501 0.000 1.606 308 C HN 1.034 nan 8.230 nan 0.000 0.463 309 G N -0.481 108.318 108.800 -0.001 0.000 2.368 309 G HA2 0.693 4.734 3.960 0.134 0.000 0.302 309 G HA3 0.693 4.734 3.960 0.134 0.000 0.302 309 G C -1.276 173.995 174.900 0.618 0.000 1.329 309 G CA 0.127 45.451 45.100 0.372 0.000 0.935 309 G HN 2.576 nan 8.290 nan 0.000 0.590 310 A N -0.778 122.388 122.820 0.577 0.000 2.427 310 A HA 0.853 5.253 4.320 0.134 0.000 0.298 310 A C -0.173 177.341 177.584 -0.117 0.000 1.036 310 A CA -0.073 52.036 52.037 0.119 0.000 0.701 310 A CB 1.845 20.767 19.000 -0.131 0.000 1.250 310 A HN 2.206 nan 8.150 nan 0.000 0.412 311 V N 1.769 121.322 119.914 -0.601 0.000 2.843 311 V HA 0.173 4.373 4.120 0.134 0.000 0.305 311 V C 0.229 175.962 176.094 -0.601 0.000 1.065 311 V CA 0.145 61.927 62.300 -0.863 0.000 1.116 311 V CB 1.034 32.251 31.823 -1.010 0.000 0.968 311 V HN 0.966 nan 8.190 nan 0.000 0.487 312 D N 4.907 124.972 120.400 -0.559 0.000 2.401 312 D HA 0.136 4.856 4.640 0.134 0.000 0.254 312 D C 0.186 176.287 176.300 -0.332 0.000 1.192 312 D CA 0.555 54.286 54.000 -0.449 0.000 0.885 312 D CB 0.511 41.067 40.800 -0.406 0.000 1.147 312 D HN 0.600 nan 8.370 nan 0.000 0.478 313 K N 2.832 123.067 120.400 -0.274 0.000 2.792 313 K HA 0.172 4.572 4.320 0.134 0.000 0.207 313 K C -0.392 176.143 176.600 -0.108 0.000 1.103 313 K CA -0.569 55.599 56.287 -0.197 0.000 1.048 313 K CB 0.134 32.499 32.500 -0.225 0.000 0.777 313 K HN 0.386 nan 8.250 nan 0.000 0.468 314 N N 2.171 120.821 118.700 -0.084 0.000 2.714 314 N HA -0.204 4.616 4.740 0.134 0.000 0.253 314 N C -1.123 174.386 175.510 -0.002 0.000 1.024 314 N CA 1.209 54.250 53.050 -0.015 0.000 0.726 314 N CB -1.575 36.912 38.487 0.000 0.000 0.908 314 N HN 0.716 nan 8.380 nan 0.000 0.542 315 N N -1.216 117.475 118.700 -0.016 0.000 2.664 315 N HA 0.217 5.037 4.740 0.134 0.000 0.287 315 N C 1.003 176.546 175.510 0.056 0.000 1.869 315 N CA -0.689 52.382 53.050 0.036 0.000 0.832 315 N CB 0.693 39.218 38.487 0.062 0.000 1.293 315 N HN 0.025 nan 8.380 nan 0.000 0.498 316 L N 0.939 122.200 121.223 0.063 0.000 1.978 316 L HA -0.265 4.155 4.340 0.134 0.000 0.218 316 L C 2.662 179.604 176.870 0.120 0.000 1.075 316 L CA 1.913 56.810 54.840 0.096 0.000 0.767 316 L CB -0.252 41.892 42.059 0.142 0.000 0.890 316 L HN 0.498 nan 8.230 nan 0.000 0.434 317 K N -1.017 119.449 120.400 0.111 0.000 2.044 317 K HA -0.217 4.183 4.320 0.134 0.000 0.210 317 K C 1.828 178.524 176.600 0.160 0.000 1.049 317 K CA 2.306 58.663 56.287 0.116 0.000 0.927 317 K CB -0.134 32.419 32.500 0.089 0.000 0.713 317 K HN 0.340 nan 8.250 nan 0.000 0.443 318 T N 0.774 115.437 114.554 0.181 0.000 2.788 318 T HA -0.097 4.333 4.350 0.134 0.000 0.268 318 T C 1.806 176.712 174.700 0.343 0.000 1.044 318 T CA 1.248 63.503 62.100 0.258 0.000 1.139 318 T CB -0.143 68.888 68.868 0.273 0.000 0.867 318 T HN 0.317 nan 8.240 nan 0.000 0.454 319 R N 0.340 121.020 120.500 0.299 0.000 2.115 319 R HA 0.021 4.442 4.340 0.134 0.000 0.226 319 R C 2.494 178.966 176.300 0.287 0.000 1.100 319 R CA 0.750 57.040 56.100 0.317 0.000 0.980 319 R CB -0.579 29.825 30.300 0.173 0.000 0.875 319 R HN 0.265 nan 8.270 nan 0.000 0.445 320 V N 1.395 121.443 119.914 0.225 0.000 2.307 320 V HA -0.226 3.974 4.120 0.134 0.000 0.245 320 V C 1.983 178.201 176.094 0.207 0.000 1.045 320 V CA 1.806 64.223 62.300 0.196 0.000 1.024 320 V CB -0.392 31.523 31.823 0.153 0.000 0.651 320 V HN 0.339 nan 8.190 nan 0.000 0.449 321 E N -0.873 119.468 120.200 0.236 0.000 2.051 321 E HA -0.256 4.174 4.350 0.134 0.000 0.192 321 E C 2.116 178.888 176.600 0.288 0.000 0.991 321 E CA 1.771 58.333 56.400 0.270 0.000 0.799 321 E CB -0.304 29.576 29.700 0.299 0.000 0.748 321 E HN 0.744 nan 8.360 nan 0.000 0.449 322 Y N 1.045 121.393 120.300 0.079 0.000 2.114 322 Y HA -0.252 4.368 4.550 0.118 0.000 0.284 322 Y C 2.156 178.019 175.900 -0.062 0.000 1.143 322 Y CA 1.541 59.447 58.100 -0.323 0.000 1.135 322 Y CB -0.050 38.175 38.460 -0.392 0.000 0.980 322 Y HN -0.037 nan 8.280 nan 0.000 0.499 323 M N -0.288 119.315 119.600 0.006 0.000 2.159 323 M HA -0.186 4.374 4.480 0.134 0.000 0.263 323 M C 2.294 178.588 176.300 -0.010 0.000 1.063 323 M CA 1.571 56.824 55.300 -0.079 0.000 1.110 323 M CB -1.425 31.205 32.600 0.051 0.000 1.374 323 M HN 0.252 nan 8.290 nan 0.000 0.411 324 S N -0.274 115.472 115.700 0.076 0.000 2.356 324 S HA -0.173 4.377 4.470 0.134 0.000 0.223 324 S C 1.884 176.456 174.600 -0.047 0.000 1.032 324 S CA 1.139 59.401 58.200 0.104 0.000 1.005 324 S CB -0.549 62.759 63.200 0.179 0.000 0.867 324 S HN 0.477 nan 8.310 nan 0.000 0.449 325 Y N 0.738 120.955 120.300 -0.138 0.000 2.181 325 Y HA -0.218 4.410 4.550 0.131 0.000 0.288 325 Y C 2.244 178.041 175.900 -0.171 0.000 1.146 325 Y CA 1.581 59.593 58.100 -0.146 0.000 1.164 325 Y CB -0.591 37.898 38.460 0.048 0.000 0.982 325 Y HN 0.287 nan 8.280 nan 0.000 0.515 326 Y N -0.107 120.050 120.300 -0.239 0.000 2.097 326 Y HA -0.286 4.346 4.550 0.137 0.000 0.282 326 Y C 2.387 178.120 175.900 -0.278 0.000 1.152 326 Y CA 2.282 60.187 58.100 -0.325 0.000 1.136 326 Y CB -0.787 37.376 38.460 -0.494 0.000 0.975 326 Y HN -0.011 nan 8.280 nan 0.000 0.498 327 V N 0.134 120.083 119.914 0.059 0.000 2.343 327 V HA -0.312 3.888 4.120 0.134 0.000 0.247 327 V C 2.628 178.622 176.094 -0.166 0.000 1.051 327 V CA 1.721 64.016 62.300 -0.009 0.000 1.036 327 V CB -1.585 30.252 31.823 0.023 0.000 0.654 327 V HN 0.556 nan 8.190 nan 0.000 0.451 328 A N -0.759 121.925 122.820 -0.226 0.000 1.902 328 A HA -0.237 4.163 4.320 0.134 0.000 0.217 328 A C 2.196 179.555 177.584 -0.375 0.000 1.181 328 A CA 1.587 53.440 52.037 -0.306 0.000 0.623 328 A CB -0.449 18.243 19.000 -0.514 0.000 0.818 328 A HN 0.523 nan 8.150 nan 0.000 0.443 329 Q N -0.557 118.944 119.800 -0.499 0.000 2.119 329 Q HA -0.093 4.327 4.340 0.134 0.000 0.201 329 Q C 2.409 178.156 176.000 -0.423 0.000 0.972 329 Q CA 1.540 57.029 55.803 -0.524 0.000 0.847 329 Q CB -0.655 27.668 28.738 -0.691 0.000 0.903 329 Q HN 0.669 nan 8.270 nan 0.000 0.433 330 A N 1.443 124.025 122.820 -0.395 0.000 1.898 330 A HA -0.155 4.245 4.320 0.134 0.000 0.216 330 A C 2.147 179.577 177.584 -0.256 0.000 1.181 330 A CA 1.455 53.310 52.037 -0.303 0.000 0.620 330 A CB -0.370 18.499 19.000 -0.218 0.000 0.819 330 A HN 0.119 nan 8.150 nan 0.000 0.442 331 K N 0.340 120.530 120.400 -0.350 0.000 2.063 331 K HA -0.111 4.289 4.320 0.134 0.000 0.208 331 K C 2.030 178.483 176.600 -0.245 0.000 1.048 331 K CA 1.489 57.479 56.287 -0.495 0.000 0.928 331 K CB -0.484 31.669 32.500 -0.579 0.000 0.713 331 K HN 0.351 nan 8.250 nan 0.000 0.442 332 A N 1.126 123.809 122.820 -0.228 0.000 2.070 332 A HA -0.117 4.283 4.320 0.134 0.000 0.220 332 A C 1.718 179.199 177.584 -0.171 0.000 1.159 332 A CA 1.183 53.110 52.037 -0.184 0.000 0.656 332 A CB -0.236 18.624 19.000 -0.234 0.000 0.800 332 A HN 0.366 nan 8.150 nan 0.000 0.453 333 R N -1.659 118.748 120.500 -0.155 0.000 2.507 333 R HA 0.307 4.727 4.340 0.134 0.000 0.298 333 R C 1.016 177.397 176.300 0.136 0.000 0.999 333 R CA 0.432 56.490 56.100 -0.069 0.000 1.082 333 R CB 0.176 30.399 30.300 -0.128 0.000 1.246 333 R HN 0.552 nan 8.270 nan 0.000 0.553 334 G N 1.603 110.500 108.800 0.162 0.000 2.179 334 G HA2 -0.287 3.753 3.960 0.134 0.000 0.257 334 G HA3 -0.287 3.753 3.960 0.134 0.000 0.257 334 G C 0.108 175.222 174.900 0.357 0.000 1.010 334 G CA 0.084 45.376 45.100 0.319 0.000 0.736 334 G HN 0.282 nan 8.290 nan 0.000 0.513 335 I N 0.106 120.822 120.570 0.243 0.000 2.359 335 I HA 0.516 4.766 4.170 0.134 0.000 0.294 335 I C 0.545 176.804 176.117 0.235 0.000 0.987 335 I CA -1.140 60.274 61.300 0.190 0.000 1.225 335 I CB 1.489 39.528 38.000 0.066 0.000 1.366 335 I HN 0.100 nan 8.210 nan 0.000 0.466 336 L N 6.748 128.135 121.223 0.273 0.000 2.395 336 L HA 0.417 4.837 4.340 0.134 0.000 0.269 336 L C -0.741 176.233 176.870 0.173 0.000 1.133 336 L CA 0.371 55.379 54.840 0.280 0.000 0.812 336 L CB 0.987 43.169 42.059 0.204 0.000 1.125 336 L HN 0.666 nan 8.230 nan 0.000 0.452 337 C N 5.169 124.563 119.300 0.156 0.000 2.417 337 C HA 0.623 5.163 4.460 0.134 0.000 0.324 337 C C -0.173 174.911 174.990 0.156 0.000 1.240 337 C CA -0.901 58.212 59.018 0.159 0.000 1.632 337 C CB 0.741 28.575 27.740 0.158 0.000 2.241 337 C HN 0.647 nan 8.230 nan 0.000 0.499 338 I N 3.503 124.151 120.570 0.130 0.000 2.439 338 I HA 0.279 4.529 4.170 0.134 0.000 0.285 338 I C -0.273 175.889 176.117 0.077 0.000 1.021 338 I CA -0.337 61.045 61.300 0.136 0.000 1.091 338 I CB 1.079 39.155 38.000 0.126 0.000 1.242 338 I HN 0.478 nan 8.210 nan 0.000 0.439 339 L N 6.132 127.416 121.223 0.102 0.000 2.416 339 L HA 0.140 4.560 4.340 0.134 0.000 0.272 339 L C -0.465 176.403 176.870 -0.005 0.000 1.161 339 L CA 0.038 54.900 54.840 0.038 0.000 0.845 339 L CB 0.909 43.015 42.059 0.078 0.000 1.119 339 L HN 0.706 nan 8.230 nan 0.000 0.464 340 W N 6.796 128.018 121.300 -0.131 0.000 2.331 340 W HA 0.193 4.930 4.660 0.128 0.000 0.306 340 W C -0.999 175.523 176.519 0.005 0.000 1.162 340 W CA -0.493 56.755 57.345 -0.161 0.000 1.232 340 W CB 1.312 30.650 29.460 -0.204 0.000 1.235 340 W HN 0.505 nan 8.180 nan 0.000 0.479 341 D N 5.521 125.460 120.400 -0.768 0.000 2.542 341 D HA 0.051 4.771 4.640 0.134 0.000 0.252 341 D C 0.511 176.384 176.300 -0.713 0.000 1.222 341 D CA -0.229 53.552 54.000 -0.364 0.000 0.895 341 D CB 0.972 41.684 40.800 -0.146 0.000 1.207 341 D HN 0.503 nan 8.370 nan 0.000 0.558 342 N N 3.203 121.656 118.700 -0.412 0.000 2.230 342 N HA 0.009 4.829 4.740 0.134 0.000 0.202 342 N C 0.537 175.971 175.510 -0.125 0.000 1.119 342 N CA -0.197 52.683 53.050 -0.283 0.000 0.851 342 N CB -0.348 38.152 38.487 0.022 0.000 0.990 342 N HN 0.641 nan 8.380 nan 0.000 0.497 343 N N -0.319 118.308 118.700 -0.121 0.000 2.741 343 N HA -0.258 4.562 4.740 0.134 0.000 0.251 343 N C -1.081 174.311 175.510 -0.198 0.000 1.112 343 N CA 0.289 53.310 53.050 -0.049 0.000 0.750 343 N CB -1.127 37.423 38.487 0.105 0.000 1.119 343 N HN 0.401 nan 8.380 nan 0.000 0.561 344 N N 0.445 118.911 118.700 -0.390 0.000 2.437 344 N HA 0.236 5.056 4.740 0.134 0.000 0.243 344 N C -0.677 174.517 175.510 -0.526 0.000 1.041 344 N CA -0.023 52.846 53.050 -0.301 0.000 0.940 344 N CB -0.063 38.328 38.487 -0.160 0.000 1.133 344 N HN 0.202 nan 8.380 nan 0.000 0.506 345 F N 0.660 120.602 119.950 -0.014 0.000 2.791 345 F HA 0.172 4.769 4.527 0.117 0.000 0.316 345 F C 1.743 177.528 175.800 -0.025 0.000 1.134 345 F CA -0.372 57.619 58.000 -0.015 0.000 1.222 345 F CB 0.102 39.088 39.000 -0.024 0.000 1.034 345 F HN 0.488 nan 8.300 nan 0.000 0.516 346 S N -0.808 114.942 115.700 0.083 0.000 2.603 346 S HA 0.262 4.812 4.470 0.134 0.000 0.220 346 S C 1.945 176.551 174.600 0.011 0.000 0.967 346 S CA 0.580 58.804 58.200 0.041 0.000 0.920 346 S CB -0.262 62.944 63.200 0.010 0.000 0.773 346 S HN 0.634 nan 8.310 nan 0.000 0.529 347 G N 0.010 108.810 108.800 0.001 0.000 2.189 347 G HA2 -0.232 3.808 3.960 0.134 0.000 0.267 347 G HA3 -0.232 3.808 3.960 0.134 0.000 0.267 347 G C 0.169 175.037 174.900 -0.053 0.000 0.975 347 G CA 0.518 45.604 45.100 -0.023 0.000 0.644 347 G HN 0.731 nan 8.290 nan 0.000 0.537 348 T N -0.585 113.932 114.554 -0.062 0.000 2.903 348 T HA 0.800 5.230 4.350 0.134 0.000 0.299 348 T C 0.771 175.414 174.700 -0.095 0.000 1.093 348 T CA 0.844 62.899 62.100 -0.074 0.000 1.002 348 T CB 1.899 70.732 68.868 -0.058 0.000 1.127 348 T HN 2.047 nan 8.240 nan 0.000 0.488 349 G N 1.923 110.660 108.800 -0.104 0.000 2.593 349 G HA2 -0.167 3.873 3.960 0.134 0.000 0.237 349 G HA3 -0.167 3.873 3.960 0.134 0.000 0.237 349 G C -0.821 173.995 174.900 -0.140 0.000 1.312 349 G CA -0.606 44.427 45.100 -0.112 0.000 0.896 349 G HN 0.810 nan 8.290 nan 0.000 0.574 350 E N 0.848 120.981 120.200 -0.112 0.000 2.052 350 E HA 0.301 4.731 4.350 0.134 0.000 0.283 350 E C 0.057 176.524 176.600 -0.221 0.000 1.071 350 E CA -0.656 55.648 56.400 -0.160 0.000 0.851 350 E CB 0.597 30.338 29.700 0.067 0.000 1.066 350 E HN 0.254 nan 8.360 nan 0.000 0.396 351 L N 4.481 125.461 121.223 -0.404 0.000 2.376 351 L HA 0.091 4.511 4.340 0.134 0.000 0.250 351 L C 0.012 176.534 176.870 -0.580 0.000 1.335 351 L CA 0.560 55.149 54.840 -0.419 0.000 1.214 351 L CB -1.425 40.418 42.059 -0.360 0.000 1.395 351 L HN 0.569 nan 8.230 nan 0.000 0.424 352 F N 0.041 119.834 119.950 -0.263 0.000 2.837 352 F HA 0.350 4.959 4.527 0.136 0.000 0.298 352 F C 1.530 177.054 175.800 -0.459 0.000 1.161 352 F CA -0.684 57.185 58.000 -0.219 0.000 1.353 352 F CB 0.492 39.622 39.000 0.218 0.000 0.951 352 F HN 0.339 nan 8.300 nan 0.000 0.508 353 G N -0.795 107.619 108.800 -0.643 0.000 2.339 353 G HA2 0.395 4.435 3.960 0.134 0.000 0.287 353 G HA3 0.395 4.435 3.960 0.134 0.000 0.287 353 G C -0.182 174.370 174.900 -0.580 0.000 1.163 353 G CA 0.043 44.591 45.100 -0.921 0.000 0.872 353 G HN 0.258 nan 8.290 nan 0.000 0.464 354 F N 1.039 121.234 119.950 0.408 0.000 2.421 354 F HA 0.341 4.928 4.527 0.099 0.000 0.270 354 F C 0.501 176.776 175.800 0.790 0.000 0.894 354 F CA -0.527 57.940 58.000 0.778 0.000 1.128 354 F CB 0.180 39.628 39.000 0.748 0.000 1.011 354 F HN 0.414 nan 8.300 nan 0.000 0.788 355 F N 2.606 122.921 119.950 0.608 0.000 2.404 355 F HA 0.307 4.910 4.527 0.127 0.000 0.358 355 F C 0.002 175.907 175.800 0.174 0.000 1.120 355 F CA -1.401 56.583 58.000 -0.026 0.000 1.144 355 F CB 0.206 38.958 39.000 -0.413 0.000 1.133 355 F HN -0.075 nan 8.300 nan 0.000 0.495 356 D N 5.092 125.198 120.400 -0.490 0.000 2.383 356 D HA 0.138 4.858 4.640 0.134 0.000 0.245 356 D C 1.177 177.002 176.300 -0.793 0.000 1.263 356 D CA 0.107 53.794 54.000 -0.521 0.000 0.936 356 D CB 0.562 40.977 40.800 -0.643 0.000 1.053 356 D HN 0.591 nan 8.370 nan 0.000 0.507 357 R N 2.068 122.302 120.500 -0.442 0.000 2.193 357 R HA -0.082 4.338 4.340 0.134 0.000 0.229 357 R C 2.056 178.212 176.300 -0.240 0.000 1.110 357 R CA 0.807 56.716 56.100 -0.319 0.000 0.988 357 R CB 0.028 30.360 30.300 0.053 0.000 0.871 357 R HN 0.376 nan 8.270 nan 0.000 0.458 358 R N 0.112 120.480 120.500 -0.221 0.000 2.062 358 R HA -0.087 4.333 4.340 0.134 0.000 0.231 358 R C 1.484 177.667 176.300 -0.195 0.000 1.136 358 R CA 2.004 58.005 56.100 -0.166 0.000 0.948 358 R CB 0.004 30.214 30.300 -0.150 0.000 0.845 358 R HN 0.291 nan 8.270 nan 0.000 0.430 359 S N -1.447 114.089 115.700 -0.274 0.000 2.556 359 S HA 0.082 4.632 4.470 0.134 0.000 0.216 359 S C 0.727 175.169 174.600 -0.263 0.000 0.970 359 S CA 0.056 58.114 58.200 -0.236 0.000 0.912 359 S CB -0.164 62.900 63.200 -0.227 0.000 0.790 359 S HN 0.450 nan 8.310 nan 0.000 0.504 360 C N 2.260 121.312 119.300 -0.414 0.000 4.350 360 C HA -0.120 4.420 4.460 0.134 0.000 0.302 360 C C 0.190 175.011 174.990 -0.283 0.000 1.390 360 C CA 1.042 59.832 59.018 -0.381 0.000 2.016 360 C CB -2.824 24.884 27.740 -0.054 0.000 1.271 360 C HN 0.924 nan 8.230 nan 0.000 0.760 361 Q N -1.618 117.859 119.800 -0.538 0.000 2.435 361 Q HA 0.735 5.155 4.340 0.134 0.000 0.282 361 Q C -0.874 174.991 176.000 -0.226 0.000 1.020 361 Q CA -0.961 54.742 55.803 -0.167 0.000 0.820 361 Q CB 1.078 29.785 28.738 -0.052 0.000 1.436 361 Q HN 0.212 nan 8.270 nan 0.000 0.395 362 F N 1.764 121.817 119.950 0.172 0.000 2.456 362 F HA 0.256 4.859 4.527 0.127 0.000 0.358 362 F C 1.438 177.286 175.800 0.081 0.000 1.095 362 F CA -0.277 57.873 58.000 0.251 0.000 1.216 362 F CB 0.874 40.095 39.000 0.368 0.000 1.125 362 F HN 0.511 nan 8.300 nan 0.000 0.549 363 K N 2.471 122.967 120.400 0.160 0.000 2.243 363 K HA 0.054 4.454 4.320 0.134 0.000 0.201 363 K C -0.042 176.333 176.600 -0.374 0.000 1.051 363 K CA 0.934 57.066 56.287 -0.259 0.000 0.970 363 K CB 0.034 32.177 32.500 -0.595 0.000 0.755 363 K HN 0.436 nan 8.250 nan 0.000 0.465 364 F N 1.505 121.704 119.950 0.415 0.000 2.523 364 F HA 0.237 4.832 4.527 0.113 0.000 0.322 364 F C -1.601 174.422 175.800 0.372 0.000 1.361 364 F CA -2.219 55.997 58.000 0.361 0.000 1.151 364 F CB 1.136 40.381 39.000 0.408 0.000 1.391 364 F HN -0.111 nan 8.300 nan 0.000 0.566 365 P HA -0.208 nan 4.420 nan 0.000 0.217 365 P C 0.908 178.414 177.300 0.344 0.000 1.148 365 P CA 1.617 64.945 63.100 0.379 0.000 0.828 365 P CB 0.480 32.423 31.700 0.405 0.000 0.783 366 E N -0.052 120.319 120.200 0.286 0.000 2.110 366 E HA -0.123 4.307 4.350 0.134 0.000 0.193 366 E C 2.225 178.922 176.600 0.161 0.000 0.988 366 E CA 0.949 57.425 56.400 0.126 0.000 0.804 366 E CB -0.864 28.814 29.700 -0.036 0.000 0.745 366 E HN 0.314 nan 8.360 nan 0.000 0.458 367 I N 0.453 121.161 120.570 0.231 0.000 2.179 367 I HA -0.229 4.021 4.170 0.134 0.000 0.242 367 I C 2.415 178.607 176.117 0.124 0.000 1.088 367 I CA 0.998 62.421 61.300 0.205 0.000 1.357 367 I CB -0.320 37.857 38.000 0.295 0.000 1.051 367 I HN 0.182 nan 8.210 nan 0.000 0.409 368 I N -0.109 120.527 120.570 0.110 0.000 2.394 368 I HA -0.218 4.032 4.170 0.134 0.000 0.251 368 I C 1.745 177.797 176.117 -0.108 0.000 1.136 368 I CA 1.813 63.090 61.300 -0.037 0.000 1.425 368 I CB -0.489 37.405 38.000 -0.177 0.000 1.079 368 I HN 0.067 nan 8.210 nan 0.000 0.425 369 D N 1.308 121.697 120.400 -0.020 0.000 2.183 369 D HA -0.046 4.675 4.640 0.134 0.000 0.203 369 D C 2.296 178.578 176.300 -0.030 0.000 0.969 369 D CA 1.475 55.461 54.000 -0.024 0.000 0.842 369 D CB -0.517 40.348 40.800 0.109 0.000 0.957 369 D HN 0.563 nan 8.370 nan 0.000 0.484 370 G N 0.484 109.306 108.800 0.036 0.000 2.408 370 G HA2 -0.215 3.826 3.960 0.134 0.000 0.217 370 G HA3 -0.215 3.826 3.960 0.134 0.000 0.217 370 G C 1.665 176.618 174.900 0.088 0.000 1.150 370 G CA 0.386 45.540 45.100 0.090 0.000 0.776 370 G HN 0.191 nan 8.290 nan 0.000 0.542 371 M N 0.052 119.664 119.600 0.021 0.000 2.099 371 M HA -0.037 4.523 4.480 0.134 0.000 0.262 371 M C 2.669 178.904 176.300 -0.109 0.000 1.067 371 M CA 0.911 56.201 55.300 -0.017 0.000 1.124 371 M CB -0.302 32.267 32.600 -0.050 0.000 1.353 371 M HN 0.089 nan 8.290 nan 0.000 0.410 372 V N 0.691 120.481 119.914 -0.206 0.000 2.407 372 V HA -0.281 3.920 4.120 0.134 0.000 0.248 372 V C 2.325 178.290 176.094 -0.214 0.000 1.055 372 V CA 1.886 64.033 62.300 -0.255 0.000 1.049 372 V CB -0.817 30.824 31.823 -0.303 0.000 0.662 372 V HN 0.483 nan 8.190 nan 0.000 0.455 373 K N -0.581 119.670 120.400 -0.248 0.000 2.103 373 K HA -0.200 4.201 4.320 0.134 0.000 0.207 373 K C 1.771 178.051 176.600 -0.532 0.000 1.048 373 K CA 1.903 57.943 56.287 -0.412 0.000 0.930 373 K CB -0.160 32.011 32.500 -0.548 0.000 0.716 373 K HN 0.536 nan 8.250 nan 0.000 0.444 374 Y N -0.076 120.166 120.300 -0.098 0.000 2.458 374 Y HA 0.346 4.971 4.550 0.125 0.000 0.256 374 Y C 0.806 176.590 175.900 -0.193 0.000 1.159 374 Y CA -0.251 57.774 58.100 -0.125 0.000 1.261 374 Y CB 0.163 38.557 38.460 -0.110 0.000 1.119 374 Y HN 0.084 nan 8.280 nan 0.000 0.524 375 A N -0.224 122.535 122.820 -0.102 0.000 2.251 375 A HA 0.375 4.775 4.320 0.134 0.000 0.278 375 A C -0.371 177.095 177.584 -0.196 0.000 1.206 375 A CA -0.490 51.432 52.037 -0.191 0.000 0.822 375 A CB -0.172 18.757 19.000 -0.119 0.000 1.187 375 A HN 0.130 nan 8.150 nan 0.000 0.504 376 F N -0.025 119.900 119.950 -0.042 0.000 2.563 376 F HA 0.379 4.988 4.527 0.137 0.000 0.363 376 F C 1.493 177.261 175.800 -0.053 0.000 1.123 376 F CA 0.991 58.963 58.000 -0.046 0.000 1.307 376 F CB 0.150 39.115 39.000 -0.058 0.000 1.115 376 F HN 0.615 nan 8.300 nan 0.000 0.592 377 G N 2.348 111.242 108.800 0.157 0.000 2.599 377 G HA2 0.421 4.461 3.960 0.134 0.000 0.264 377 G HA3 0.421 4.461 3.960 0.134 0.000 0.264 377 G C -1.303 173.631 174.900 0.057 0.000 1.200 377 G CA -0.726 44.412 45.100 0.064 0.000 0.896 377 G HN 0.642 nan 8.290 nan 0.000 0.536 378 L N 0.732 121.969 121.223 0.023 0.000 2.325 378 L HA 0.419 4.839 4.340 0.134 0.000 0.281 378 L C -0.894 175.983 176.870 0.010 0.000 1.004 378 L CA -0.927 53.922 54.840 0.015 0.000 0.823 378 L CB 1.622 43.687 42.059 0.010 0.000 1.236 378 L HN 0.265 nan 8.230 nan 0.000 0.415 379 I N 6.110 126.685 120.570 0.009 0.000 2.256 379 I HA 0.310 4.560 4.170 0.134 0.000 0.294 379 I C 0.453 176.576 176.117 0.010 0.000 1.127 379 I CA 0.388 61.693 61.300 0.008 0.000 1.247 379 I CB -0.642 37.362 38.000 0.007 0.000 1.460 379 I HN 0.686 nan 8.210 nan 0.000 0.511 380 N N 0.000 118.705 118.700 0.009 0.000 1.763 380 N HA 0.000 4.820 4.740 0.134 0.000 0.220 380 N CA 0.000 53.056 53.050 0.010 0.000 0.885 380 N CB 0.000 38.494 38.487 0.012 0.000 1.341 380 N HN 0.000 nan 8.380 nan 0.000 0.667