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 2rir_1_G DATA FIRST_RESID -1 DATA SEQUENCE NAXLTGLKIA VIGGDARQLE IIRKLTEQQA DIYLVGFDQL DHGFTGAVKC DATA SEQUENCE NIDEIPFQQI DSIILPVSAT TGEGVVSTVF SNEEVVLKQD HLDRTPAHCV DATA SEQUENCE IFSGISNAYL ENIAAQAKRK LVKLFERDDI AIYNSIPTVE GTIXLAIQHT DATA SEQUENCE DYTIHGSQVA VLGLGRTGXT IARTFAALGA NVKVGARSSA HLARITEXGL DATA SEQUENCE VPFHTDELKE HVKDIDICIN TIPSXILNQT VLSSXTPKTL ILDLASRPGG DATA SEQUENCE TDFKYAEKQG IKALLAPGLP GIVAPKTAGQ ILANVLSKLL AEIQAEE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.507 175.510 -0.005 0.000 1.280 -1 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 -1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 3 T N -0.705 113.851 114.554 0.004 0.000 2.652 3 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 3 T C 1.194 175.902 174.700 0.014 0.000 1.039 3 T CA 1.830 63.933 62.100 0.005 0.000 1.153 3 T CB -0.018 68.851 68.868 0.003 0.000 0.863 3 T HN 0.523 nan 8.240 nan 0.000 0.428 4 G N 1.443 110.254 108.800 0.019 0.000 3.717 4 G HA2 0.495 4.455 3.960 -0.000 0.000 0.258 4 G HA3 0.495 4.455 3.960 -0.000 0.000 0.258 4 G C -0.879 174.047 174.900 0.043 0.000 1.088 4 G CA -0.296 44.821 45.100 0.028 0.000 1.737 4 G HN 0.467 nan 8.290 nan 0.000 0.648 5 L N 0.110 121.362 121.223 0.048 0.000 2.562 5 L HA 0.421 4.761 4.340 -0.000 0.000 0.266 5 L C -0.804 176.111 176.870 0.075 0.000 0.949 5 L CA -0.531 54.349 54.840 0.067 0.000 0.879 5 L CB 2.053 44.147 42.059 0.059 0.000 1.278 5 L HN 0.101 nan 8.230 nan 0.000 0.404 6 K N 5.981 126.441 120.400 0.100 0.000 2.235 6 K HA 0.734 5.054 4.320 -0.000 0.000 0.266 6 K C -1.162 175.510 176.600 0.120 0.000 0.980 6 K CA -0.428 55.934 56.287 0.126 0.000 0.849 6 K CB 1.917 34.495 32.500 0.130 0.000 1.098 6 K HN 0.418 nan 8.250 nan 0.000 0.445 7 I N 1.770 122.423 120.570 0.139 0.000 2.582 7 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 7 I C -0.698 175.499 176.117 0.134 0.000 1.066 7 I CA -1.001 60.366 61.300 0.112 0.000 1.053 7 I CB 2.180 40.220 38.000 0.066 0.000 1.241 7 I HN 0.621 nan 8.210 nan 0.000 0.421 8 A N 6.205 129.085 122.820 0.100 0.000 2.260 8 A HA 0.703 5.023 4.320 -0.000 0.000 0.314 8 A C -0.600 177.051 177.584 0.112 0.000 1.257 8 A CA -0.442 51.648 52.037 0.088 0.000 0.871 8 A CB 0.749 19.754 19.000 0.008 0.000 1.166 8 A HN 0.443 nan 8.150 nan 0.000 0.522 9 V N 5.046 125.022 119.914 0.103 0.000 2.294 9 V HA 0.288 4.408 4.120 -0.000 0.000 0.272 9 V C -0.277 175.939 176.094 0.202 0.000 1.027 9 V CA 0.008 62.377 62.300 0.115 0.000 0.823 9 V CB 0.383 32.220 31.823 0.025 0.000 1.030 9 V HN 0.714 nan 8.190 nan 0.000 0.457 10 I N 4.883 125.570 120.570 0.196 0.000 2.328 10 I HA 0.734 4.904 4.170 -0.000 0.000 0.287 10 I C 0.956 177.173 176.117 0.168 0.000 1.012 10 I CA -0.054 61.356 61.300 0.184 0.000 1.195 10 I CB 1.078 39.165 38.000 0.144 0.000 1.350 10 I HN 0.823 nan 8.210 nan 0.000 0.464 11 G N 4.159 113.041 108.800 0.137 0.000 2.725 11 G HA2 0.303 4.263 3.960 -0.000 0.000 0.220 11 G HA3 0.303 4.263 3.960 -0.000 0.000 0.220 11 G C -0.156 174.807 174.900 0.105 0.000 1.357 11 G CA -0.365 44.723 45.100 -0.020 0.000 0.866 11 G HN 1.507 nan 8.290 nan 0.000 0.548 12 G N -1.543 107.284 108.800 0.045 0.000 2.354 12 G HA2 0.510 4.470 3.960 -0.000 0.000 0.582 12 G HA3 0.510 4.470 3.960 -0.000 0.000 0.582 12 G C -0.746 174.270 174.900 0.194 0.000 1.316 12 G CA 0.605 45.812 45.100 0.178 0.000 0.995 12 G HN 1.276 nan 8.290 nan 0.000 0.573 13 D N -0.582 119.954 120.400 0.227 0.000 2.539 13 D HA 0.648 5.288 4.640 -0.000 0.000 0.280 13 D C 1.940 178.527 176.300 0.477 0.000 1.208 13 D CA 0.412 54.548 54.000 0.227 0.000 1.088 13 D CB 0.518 41.402 40.800 0.141 0.000 1.149 13 D HN 0.877 nan 8.370 nan 0.000 0.596 14 A N -0.283 122.797 122.820 0.433 0.000 1.971 14 A HA -0.312 4.008 4.320 -0.000 0.000 0.222 14 A C 1.917 179.645 177.584 0.240 0.000 1.182 14 A CA 1.919 54.181 52.037 0.374 0.000 0.649 14 A CB -0.684 18.476 19.000 0.266 0.000 0.818 14 A HN 0.441 nan 8.150 nan 0.000 0.458 15 R N -1.129 119.487 120.500 0.193 0.000 2.082 15 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 15 R C 2.326 178.694 176.300 0.114 0.000 1.136 15 R CA 1.764 57.946 56.100 0.136 0.000 0.935 15 R CB -0.519 29.860 30.300 0.132 0.000 0.842 15 R HN 0.490 nan 8.270 nan 0.000 0.430 16 Q N 0.235 120.127 119.800 0.153 0.000 2.248 16 Q HA -0.131 4.209 4.340 -0.000 0.000 0.208 16 Q C 1.747 177.720 176.000 -0.045 0.000 0.984 16 Q CA 1.136 56.995 55.803 0.094 0.000 0.875 16 Q CB -0.188 28.689 28.738 0.233 0.000 0.910 16 Q HN 0.156 nan 8.270 nan 0.000 0.433 17 L N -0.051 121.185 121.223 0.023 0.000 2.093 17 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 17 L C 2.053 178.884 176.870 -0.065 0.000 1.085 17 L CA 1.642 56.458 54.840 -0.039 0.000 0.755 17 L CB -0.888 41.261 42.059 0.150 0.000 0.904 17 L HN 0.140 nan 8.230 nan 0.000 0.435 18 E N -0.349 119.849 120.200 -0.004 0.000 2.110 18 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 18 E C 2.304 178.855 176.600 -0.081 0.000 0.988 18 E CA 0.945 57.334 56.400 -0.018 0.000 0.804 18 E CB -0.192 29.513 29.700 0.008 0.000 0.745 18 E HN 0.411 nan 8.360 nan 0.000 0.458 19 I N -0.160 120.349 120.570 -0.101 0.000 2.252 19 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 19 I C 2.004 177.990 176.117 -0.218 0.000 1.102 19 I CA 0.839 62.060 61.300 -0.132 0.000 1.385 19 I CB -0.143 37.795 38.000 -0.103 0.000 1.064 19 I HN 0.105 nan 8.210 nan 0.000 0.414 20 I N 0.170 120.523 120.570 -0.361 0.000 2.252 20 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 20 I C 2.705 178.517 176.117 -0.509 0.000 1.102 20 I CA 1.054 62.000 61.300 -0.590 0.000 1.385 20 I CB -0.340 36.983 38.000 -1.128 0.000 1.064 20 I HN 0.127 nan 8.210 nan 0.000 0.414 21 R N 1.479 121.759 120.500 -0.366 0.000 2.115 21 R HA -0.305 4.035 4.340 -0.000 0.000 0.239 21 R C 2.293 178.547 176.300 -0.077 0.000 1.133 21 R CA 2.387 58.438 56.100 -0.082 0.000 0.935 21 R CB -0.228 30.091 30.300 0.031 0.000 0.853 21 R HN 0.110 nan 8.270 nan 0.000 0.433 22 K N 0.185 120.527 120.400 -0.096 0.000 2.026 22 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 22 K C 2.028 178.576 176.600 -0.087 0.000 1.048 22 K CA 1.649 57.889 56.287 -0.078 0.000 0.929 22 K CB -0.202 32.249 32.500 -0.083 0.000 0.713 22 K HN 0.245 nan 8.250 nan 0.000 0.439 23 L N 0.663 121.812 121.223 -0.123 0.000 2.131 23 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 23 L C 2.523 179.339 176.870 -0.091 0.000 1.092 23 L CA 1.770 56.544 54.840 -0.110 0.000 0.759 23 L CB -1.048 40.931 42.059 -0.132 0.000 0.903 23 L HN 0.512 nan 8.230 nan 0.000 0.435 24 T N -3.531 110.961 114.554 -0.104 0.000 2.812 24 T HA -0.147 4.203 4.350 -0.000 0.000 0.264 24 T C 1.598 176.283 174.700 -0.024 0.000 1.042 24 T CA 0.799 62.865 62.100 -0.055 0.000 1.140 24 T CB -0.271 68.588 68.868 -0.015 0.000 0.870 24 T HN 0.299 nan 8.240 nan 0.000 0.445 25 E N 1.337 121.524 120.200 -0.022 0.000 2.209 25 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 25 E C 1.963 178.551 176.600 -0.020 0.000 0.993 25 E CA 1.038 57.430 56.400 -0.014 0.000 0.819 25 E CB -0.127 29.564 29.700 -0.015 0.000 0.745 25 E HN 0.674 nan 8.360 nan 0.000 0.477 26 Q N -0.132 119.651 119.800 -0.029 0.000 2.204 26 Q HA 0.066 4.407 4.340 -0.000 0.000 0.209 26 Q C -0.676 175.312 176.000 -0.021 0.000 0.861 26 Q CA -0.113 55.675 55.803 -0.025 0.000 0.971 26 Q CB 0.584 29.304 28.738 -0.029 0.000 1.095 26 Q HN 0.183 nan 8.270 nan 0.000 0.486 27 Q N -0.691 119.096 119.800 -0.023 0.000 2.452 27 Q HA -0.209 4.131 4.340 -0.000 0.000 0.318 27 Q C -0.630 175.359 176.000 -0.019 0.000 1.386 27 Q CA 0.343 56.134 55.803 -0.020 0.000 0.872 27 Q CB -1.706 27.024 28.738 -0.013 0.000 1.151 27 Q HN 0.425 nan 8.270 nan 0.000 0.417 28 A N 0.597 123.402 122.820 -0.026 0.000 2.304 28 A HA 0.440 4.760 4.320 -0.000 0.000 0.301 28 A C -0.089 177.480 177.584 -0.025 0.000 1.132 28 A CA -0.623 51.404 52.037 -0.016 0.000 0.819 28 A CB 0.704 19.694 19.000 -0.018 0.000 1.094 28 A HN 0.218 nan 8.150 nan 0.000 0.492 29 D N 1.430 121.827 120.400 -0.005 0.000 2.325 29 D HA 0.418 5.058 4.640 -0.000 0.000 0.251 29 D C -0.565 175.717 176.300 -0.029 0.000 1.196 29 D CA 0.852 54.833 54.000 -0.031 0.000 0.866 29 D CB 0.697 41.504 40.800 0.011 0.000 1.101 29 D HN 0.344 nan 8.370 nan 0.000 0.476 30 I N 2.493 122.980 120.570 -0.140 0.000 2.433 30 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 30 I C -0.682 175.303 176.117 -0.220 0.000 1.001 30 I CA -0.880 60.363 61.300 -0.094 0.000 1.119 30 I CB 1.288 39.221 38.000 -0.112 0.000 1.289 30 I HN 0.182 nan 8.210 nan 0.000 0.438 31 Y N 6.256 126.516 120.300 -0.067 0.000 2.331 31 Y HA 0.555 5.105 4.550 -0.000 0.000 0.338 31 Y C -0.542 175.335 175.900 -0.039 0.000 0.992 31 Y CA -0.806 57.255 58.100 -0.066 0.000 1.121 31 Y CB 1.602 39.995 38.460 -0.113 0.000 1.184 31 Y HN 0.315 nan 8.280 nan 0.000 0.469 32 L N 5.238 126.524 121.223 0.106 0.000 2.316 32 L HA 0.593 4.933 4.340 -0.000 0.000 0.280 32 L C -1.024 175.985 176.870 0.233 0.000 1.006 32 L CA -0.668 54.246 54.840 0.123 0.000 0.836 32 L CB 1.416 43.483 42.059 0.014 0.000 1.221 32 L HN 0.476 nan 8.230 nan 0.000 0.418 33 V N 4.615 124.701 119.914 0.286 0.000 2.495 33 V HA 0.885 5.005 4.120 -0.000 0.000 0.298 33 V C 0.591 176.795 176.094 0.183 0.000 1.031 33 V CA 0.503 62.928 62.300 0.208 0.000 0.871 33 V CB 1.298 33.187 31.823 0.108 0.000 0.988 33 V HN 0.996 nan 8.190 nan 0.000 0.432 34 G N 4.808 113.630 108.800 0.036 0.000 2.131 34 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.201 34 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.201 34 G C -0.299 174.273 174.900 -0.547 0.000 1.000 34 G CA 0.374 45.322 45.100 -0.253 0.000 0.680 34 G HN 1.053 nan 8.290 nan 0.000 0.514 35 F N 0.976 120.979 119.950 0.089 0.000 2.815 35 F HA 0.217 4.744 4.527 -0.000 0.000 0.323 35 F C 1.659 177.478 175.800 0.032 0.000 1.151 35 F CA -0.114 57.932 58.000 0.076 0.000 1.191 35 F CB 0.475 39.486 39.000 0.018 0.000 1.069 35 F HN 0.172 nan 8.300 nan 0.000 0.514 36 D N -0.333 120.149 120.400 0.137 0.000 2.218 36 D HA -0.188 4.452 4.640 -0.000 0.000 0.204 36 D C 1.437 177.784 176.300 0.078 0.000 0.976 36 D CA 0.965 55.017 54.000 0.087 0.000 0.853 36 D CB -0.068 40.767 40.800 0.058 0.000 0.939 36 D HN 0.260 nan 8.370 nan 0.000 0.481 37 Q N -0.264 119.600 119.800 0.107 0.000 2.365 37 Q HA 0.258 4.598 4.340 -0.000 0.000 0.203 37 Q C -0.279 175.802 176.000 0.135 0.000 0.929 37 Q CA -0.190 55.685 55.803 0.119 0.000 0.948 37 Q CB -0.011 28.811 28.738 0.140 0.000 1.043 37 Q HN 0.230 nan 8.270 nan 0.000 0.505 38 L N 1.239 122.508 121.223 0.077 0.000 2.292 38 L HA 0.184 4.524 4.340 -0.000 0.000 0.284 38 L C 0.684 177.500 176.870 -0.091 0.000 1.065 38 L CA -0.007 54.794 54.840 -0.065 0.000 0.806 38 L CB 1.058 42.993 42.059 -0.207 0.000 1.175 38 L HN 0.138 nan 8.230 nan 0.000 0.431 39 D N 2.526 122.895 120.400 -0.052 0.000 2.340 39 D HA -0.041 4.599 4.640 -0.000 0.000 0.220 39 D C 0.136 176.450 176.300 0.024 0.000 1.039 39 D CA 0.422 54.428 54.000 0.009 0.000 0.866 39 D CB -0.054 40.779 40.800 0.055 0.000 0.913 39 D HN 0.637 nan 8.370 nan 0.000 0.523 40 H N -2.266 116.705 119.070 -0.166 0.000 2.949 40 H HA 0.723 5.279 4.556 -0.000 0.000 0.310 40 H C -0.327 174.822 175.328 -0.299 0.000 1.405 40 H CA -0.762 55.145 56.048 -0.235 0.000 1.253 40 H CB 1.182 30.762 29.762 -0.303 0.000 1.932 40 H HN -0.025 nan 8.280 nan 0.000 0.602 41 G N -0.628 107.971 108.800 -0.335 0.000 3.211 41 G HA2 0.548 4.508 3.960 -0.000 0.000 0.262 41 G HA3 0.548 4.508 3.960 -0.000 0.000 0.262 41 G C -1.785 172.760 174.900 -0.592 0.000 1.352 41 G CA -0.846 44.019 45.100 -0.391 0.000 1.004 41 G HN 0.349 nan 8.290 nan 0.000 0.559 42 F N -0.927 118.964 119.950 -0.097 0.000 2.576 42 F HA 0.459 4.986 4.527 -0.000 0.000 0.313 42 F C 0.656 176.410 175.800 -0.077 0.000 1.078 42 F CA -0.701 57.253 58.000 -0.077 0.000 0.921 42 F CB 2.573 41.498 39.000 -0.124 0.000 1.232 42 F HN 0.383 nan 8.300 nan 0.000 0.459 43 T N 1.421 116.050 114.554 0.125 0.000 2.793 43 T HA 0.386 4.736 4.350 -0.000 0.000 0.289 43 T C 0.908 175.620 174.700 0.021 0.000 0.956 43 T CA 1.248 63.374 62.100 0.043 0.000 1.177 43 T CB -0.513 68.371 68.868 0.027 0.000 0.897 43 T HN 1.202 nan 8.240 nan 0.000 0.533 44 G N 2.967 111.757 108.800 -0.016 0.000 2.132 44 G HA2 0.110 4.070 3.960 -0.000 0.000 0.234 44 G HA3 0.110 4.070 3.960 -0.000 0.000 0.234 44 G C 0.058 174.901 174.900 -0.095 0.000 0.989 44 G CA -0.204 44.865 45.100 -0.051 0.000 0.676 44 G HN 1.474 nan 8.290 nan 0.000 0.522 45 A N -0.508 122.263 122.820 -0.082 0.000 2.375 45 A HA 0.877 5.197 4.320 -0.000 0.000 0.295 45 A C 0.039 177.547 177.584 -0.126 0.000 1.066 45 A CA 0.018 51.976 52.037 -0.132 0.000 0.722 45 A CB 1.739 20.692 19.000 -0.079 0.000 1.206 45 A HN 1.775 nan 8.150 nan 0.000 0.435 46 V N 0.106 119.888 119.914 -0.219 0.000 2.644 46 V HA 0.564 4.684 4.120 -0.000 0.000 0.295 46 V C -0.051 176.006 176.094 -0.063 0.000 1.053 46 V CA -0.916 61.298 62.300 -0.142 0.000 0.987 46 V CB 1.085 32.806 31.823 -0.170 0.000 1.006 46 V HN 0.745 nan 8.190 nan 0.000 0.472 47 K N 2.514 122.910 120.400 -0.007 0.000 2.201 47 K HA 0.694 5.014 4.320 -0.000 0.000 0.278 47 K C -0.385 176.250 176.600 0.058 0.000 1.027 47 K CA -0.263 56.054 56.287 0.049 0.000 0.909 47 K CB 1.270 33.807 32.500 0.062 0.000 1.062 47 K HN 1.125 nan 8.250 nan 0.000 0.465 48 C N -0.202 119.149 119.300 0.086 0.000 3.292 48 C HA 0.460 4.920 4.460 -0.000 0.000 0.369 48 C C -0.872 174.159 174.990 0.068 0.000 1.664 48 C CA -1.260 57.804 59.018 0.076 0.000 1.204 48 C CB 0.421 28.218 27.740 0.096 0.000 1.978 48 C HN 0.836 nan 8.230 nan 0.000 0.435 49 N N -0.124 118.605 118.700 0.048 0.000 2.466 49 N HA 0.488 5.228 4.740 -0.000 0.000 0.294 49 N C 0.915 176.431 175.510 0.010 0.000 1.129 49 N CA -0.600 52.472 53.050 0.036 0.000 0.931 49 N CB 1.532 40.042 38.487 0.039 0.000 1.193 49 N HN 0.722 nan 8.380 nan 0.000 0.500 50 I N 0.642 121.215 120.570 0.005 0.000 2.315 50 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 50 I C 0.461 176.546 176.117 -0.053 0.000 1.125 50 I CA 1.559 62.827 61.300 -0.055 0.000 1.392 50 I CB 0.136 38.092 38.000 -0.073 0.000 1.065 50 I HN 0.566 nan 8.210 nan 0.000 0.424 51 D N 0.463 120.891 120.400 0.046 0.000 2.324 51 D HA -0.046 4.594 4.640 -0.000 0.000 0.235 51 D C 1.416 177.746 176.300 0.050 0.000 1.095 51 D CA 0.537 54.607 54.000 0.117 0.000 0.871 51 D CB 0.182 41.069 40.800 0.146 0.000 0.906 51 D HN 0.558 nan 8.370 nan 0.000 0.522 52 E N -0.388 119.804 120.200 -0.014 0.000 2.434 52 E HA 0.164 4.514 4.350 -0.000 0.000 0.207 52 E C 0.630 177.146 176.600 -0.141 0.000 0.929 52 E CA -0.223 56.159 56.400 -0.030 0.000 1.001 52 E CB 1.118 30.826 29.700 0.013 0.000 1.016 52 E HN 0.188 nan 8.360 nan 0.000 0.502 53 I N 4.563 124.953 120.570 -0.300 0.000 2.826 53 I HA -0.035 4.135 4.170 -0.000 0.000 0.295 53 I C -2.011 173.718 176.117 -0.647 0.000 1.213 53 I CA -0.934 59.956 61.300 -0.684 0.000 1.436 53 I CB 0.126 37.463 38.000 -1.106 0.000 1.348 53 I HN -0.146 nan 8.210 nan 0.000 0.570 54 P HA 0.154 nan 4.420 nan 0.000 0.232 54 P C 0.369 177.494 177.300 -0.290 0.000 1.814 54 P CA -0.279 62.615 63.100 -0.342 0.000 1.085 54 P CB 0.074 31.614 31.700 -0.267 0.000 1.901 55 F N 1.760 121.631 119.950 -0.132 0.000 2.154 55 F HA -0.254 4.273 4.527 -0.000 0.000 0.301 55 F C 2.301 178.060 175.800 -0.068 0.000 1.087 55 F CA 1.839 59.782 58.000 -0.095 0.000 1.274 55 F CB -1.153 37.824 39.000 -0.039 0.000 1.009 55 F HN 0.238 nan 8.300 nan 0.000 0.485 56 Q N -0.534 119.342 119.800 0.127 0.000 2.315 56 Q HA -0.260 4.080 4.340 -0.000 0.000 0.213 56 Q C 1.341 177.369 176.000 0.047 0.000 0.994 56 Q CA 1.818 57.663 55.803 0.069 0.000 0.906 56 Q CB -0.569 28.196 28.738 0.046 0.000 0.918 56 Q HN 0.403 nan 8.270 nan 0.000 0.427 57 Q N -0.761 119.051 119.800 0.019 0.000 2.214 57 Q HA 0.253 4.593 4.340 -0.000 0.000 0.229 57 Q C -0.261 175.752 176.000 0.022 0.000 0.835 57 Q CA -0.173 55.643 55.803 0.022 0.000 0.953 57 Q CB 0.762 29.502 28.738 0.004 0.000 1.131 57 Q HN 0.327 nan 8.270 nan 0.000 0.501 58 I N 2.739 123.312 120.570 0.004 0.000 2.598 58 I HA -0.081 4.090 4.170 -0.000 0.000 0.284 58 I C 1.117 177.246 176.117 0.021 0.000 1.140 58 I CA 0.595 61.906 61.300 0.018 0.000 1.420 58 I CB 0.628 38.651 38.000 0.038 0.000 1.387 58 I HN -0.058 nan 8.210 nan 0.000 0.553 59 D N 2.751 123.189 120.400 0.064 0.000 2.327 59 D HA 0.052 4.692 4.640 -0.000 0.000 0.205 59 D C 0.466 176.817 176.300 0.085 0.000 0.989 59 D CA 0.641 54.685 54.000 0.075 0.000 0.873 59 D CB 0.530 41.455 40.800 0.209 0.000 0.955 59 D HN 0.437 nan 8.370 nan 0.000 0.515 60 S N -0.498 115.276 115.700 0.125 0.000 2.537 60 S HA 0.555 5.025 4.470 -0.000 0.000 0.271 60 S C -1.820 172.898 174.600 0.197 0.000 1.148 60 S CA -0.703 57.614 58.200 0.195 0.000 0.868 60 S CB 1.052 64.436 63.200 0.306 0.000 1.115 60 S HN -0.050 nan 8.310 nan 0.000 0.461 61 I N 3.963 124.673 120.570 0.233 0.000 2.447 61 I HA 0.492 4.662 4.170 -0.000 0.000 0.287 61 I C -0.940 175.328 176.117 0.252 0.000 1.023 61 I CA -0.630 60.799 61.300 0.216 0.000 1.083 61 I CB 1.778 39.894 38.000 0.194 0.000 1.245 61 I HN 0.535 nan 8.210 nan 0.000 0.434 62 I N 6.655 127.348 120.570 0.204 0.000 2.355 62 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 62 I C -0.502 175.714 176.117 0.164 0.000 0.999 62 I CA -0.655 60.763 61.300 0.196 0.000 1.163 62 I CB 1.319 39.384 38.000 0.109 0.000 1.316 62 I HN 0.238 nan 8.210 nan 0.000 0.454 63 L N 7.786 129.106 121.223 0.162 0.000 2.358 63 L HA 0.618 4.958 4.340 -0.000 0.000 0.268 63 L C -2.093 174.841 176.870 0.106 0.000 1.032 63 L CA -2.210 52.706 54.840 0.125 0.000 0.805 63 L CB 0.460 42.582 42.059 0.105 0.000 1.253 63 L HN 0.223 nan 8.230 nan 0.000 0.452 64 P HA 0.071 nan 4.420 nan 0.000 0.271 64 P C 1.228 178.531 177.300 0.006 0.000 1.244 64 P CA -0.369 62.764 63.100 0.055 0.000 0.793 64 P CB 0.634 32.352 31.700 0.030 0.000 0.984 65 V N 0.120 120.013 119.914 -0.034 0.000 2.278 65 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 65 V C 1.218 177.184 176.094 -0.213 0.000 1.062 65 V CA 2.659 64.843 62.300 -0.194 0.000 1.038 65 V CB -1.301 30.378 31.823 -0.240 0.000 0.646 65 V HN 0.657 nan 8.190 nan 0.000 0.447 66 S N -0.027 115.599 115.700 -0.123 0.000 3.965 66 S HA 0.599 5.069 4.470 -0.000 0.000 0.195 66 S C 1.197 175.767 174.600 -0.051 0.000 1.449 66 S CA 0.125 58.267 58.200 -0.097 0.000 0.965 66 S CB 0.657 63.814 63.200 -0.072 0.000 1.459 66 S HN 0.505 nan 8.310 nan 0.000 0.476 67 A N 2.111 124.907 122.820 -0.039 0.000 1.891 67 A HA -0.054 4.266 4.320 -0.000 0.000 0.221 67 A C 1.349 178.943 177.584 0.016 0.000 1.394 67 A CA 2.096 54.136 52.037 0.005 0.000 0.730 67 A CB -1.030 17.984 19.000 0.024 0.000 0.845 67 A HN 0.722 nan 8.150 nan 0.000 0.471 68 T N -3.669 110.897 114.554 0.021 0.000 2.853 68 T HA 0.500 4.850 4.350 -0.000 0.000 0.311 68 T C -0.059 174.623 174.700 -0.030 0.000 1.307 68 T CA 0.158 62.260 62.100 0.003 0.000 1.019 68 T CB 1.136 70.038 68.868 0.055 0.000 1.264 68 T HN 1.008 nan 8.240 nan 0.000 0.497 69 T N 0.093 114.588 114.554 -0.097 0.000 2.793 69 T HA 0.485 4.835 4.350 -0.000 0.000 0.299 69 T C 1.728 176.329 174.700 -0.165 0.000 1.038 69 T CA 0.475 62.513 62.100 -0.105 0.000 0.948 69 T CB 0.160 68.966 68.868 -0.104 0.000 1.231 69 T HN 0.775 nan 8.240 nan 0.000 0.538 70 G N -1.109 107.620 108.800 -0.118 0.000 2.421 70 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.217 70 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.217 70 G C 1.291 176.059 174.900 -0.221 0.000 1.143 70 G CA 0.390 45.436 45.100 -0.091 0.000 0.784 70 G HN 0.847 nan 8.290 nan 0.000 0.541 71 E N 0.266 120.319 120.200 -0.245 0.000 2.482 71 E HA 0.150 4.500 4.350 -0.000 0.000 0.196 71 E C 1.553 177.854 176.600 -0.499 0.000 1.047 71 E CA 0.383 56.625 56.400 -0.263 0.000 0.869 71 E CB -0.222 29.389 29.700 -0.148 0.000 0.836 71 E HN 0.347 nan 8.360 nan 0.000 0.520 72 G N 1.342 109.682 108.800 -0.766 0.000 2.171 72 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.238 72 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.238 72 G C -0.045 174.646 174.900 -0.349 0.000 1.039 72 G CA 0.395 44.908 45.100 -0.977 0.000 0.759 72 G HN 0.290 nan 8.290 nan 0.000 0.501 73 V N 1.023 120.798 119.914 -0.232 0.000 2.385 73 V HA 0.590 4.710 4.120 -0.000 0.000 0.269 73 V C 0.825 176.869 176.094 -0.083 0.000 1.043 73 V CA -0.503 61.725 62.300 -0.119 0.000 0.906 73 V CB 1.335 33.101 31.823 -0.096 0.000 0.995 73 V HN 0.580 nan 8.190 nan 0.000 0.467 74 V N 6.423 126.311 119.914 -0.044 0.000 2.521 74 V HA 0.143 4.263 4.120 -0.000 0.000 0.286 74 V C 0.983 177.051 176.094 -0.042 0.000 1.034 74 V CA 0.249 62.536 62.300 -0.022 0.000 1.045 74 V CB 1.108 32.936 31.823 0.009 0.000 0.974 74 V HN 1.010 nan 8.190 nan 0.000 0.480 75 S N 4.196 119.871 115.700 -0.043 0.000 2.546 75 S HA 0.188 4.658 4.470 -0.000 0.000 0.290 75 S C 0.375 174.924 174.600 -0.084 0.000 1.262 75 S CA 0.216 58.379 58.200 -0.061 0.000 1.083 75 S CB -0.156 63.014 63.200 -0.050 0.000 0.859 75 S HN 1.150 nan 8.310 nan 0.000 0.495 76 T N 2.509 116.991 114.554 -0.121 0.000 2.965 76 T HA 0.397 4.747 4.350 -0.000 0.000 0.306 76 T C 0.357 174.920 174.700 -0.230 0.000 0.991 76 T CA -0.835 61.153 62.100 -0.186 0.000 1.001 76 T CB 1.055 69.810 68.868 -0.188 0.000 0.984 76 T HN 0.280 nan 8.240 nan 0.000 0.446 77 V N 3.084 122.798 119.914 -0.333 0.000 3.541 77 V HA 0.288 4.408 4.120 -0.000 0.000 0.267 77 V C 0.298 175.962 176.094 -0.717 0.000 1.213 77 V CA 0.750 62.728 62.300 -0.536 0.000 1.149 77 V CB -0.783 30.654 31.823 -0.643 0.000 0.822 77 V HN 0.936 nan 8.190 nan 0.000 0.462 78 F N -0.588 119.253 119.950 -0.182 0.000 2.841 78 F HA 0.475 5.002 4.527 0.000 0.000 0.358 78 F C 0.455 176.157 175.800 -0.163 0.000 1.261 78 F CA -0.087 57.829 58.000 -0.141 0.000 1.233 78 F CB 1.039 39.978 39.000 -0.101 0.000 1.008 78 F HN -0.006 nan 8.300 nan 0.000 0.507 79 S N -0.224 115.455 115.700 -0.035 0.000 2.546 79 S HA 0.302 4.772 4.470 -0.000 0.000 0.272 79 S C 0.323 174.904 174.600 -0.033 0.000 1.140 79 S CA -0.639 57.543 58.200 -0.030 0.000 0.920 79 S CB 0.984 64.141 63.200 -0.072 0.000 1.083 79 S HN 0.172 nan 8.310 nan 0.000 0.476 80 N N 2.082 120.776 118.700 -0.010 0.000 2.457 80 N HA 0.052 4.792 4.740 -0.000 0.000 0.180 80 N C 0.002 175.500 175.510 -0.019 0.000 1.050 80 N CA 0.614 53.656 53.050 -0.014 0.000 0.906 80 N CB 0.225 38.712 38.487 -0.001 0.000 0.968 80 N HN 0.685 nan 8.380 nan 0.000 0.445 81 E N 1.024 121.213 120.200 -0.018 0.000 2.199 81 E HA 0.082 4.432 4.350 -0.000 0.000 0.269 81 E C -1.074 175.514 176.600 -0.020 0.000 0.899 81 E CA -0.399 55.994 56.400 -0.013 0.000 0.772 81 E CB 1.797 31.497 29.700 -0.001 0.000 1.155 81 E HN 0.103 nan 8.360 nan 0.000 0.408 82 E N 3.348 123.538 120.200 -0.017 0.000 2.257 82 E HA 0.164 4.514 4.350 -0.000 0.000 0.278 82 E C -1.085 175.509 176.600 -0.010 0.000 1.049 82 E CA -0.407 55.981 56.400 -0.021 0.000 0.876 82 E CB 0.878 30.565 29.700 -0.021 0.000 1.035 82 E HN 0.117 nan 8.360 nan 0.000 0.419 83 V N 5.993 125.897 119.914 -0.016 0.000 2.383 83 V HA 0.254 4.375 4.120 -0.000 0.000 0.275 83 V C -0.246 175.854 176.094 0.010 0.000 1.036 83 V CA -0.603 61.700 62.300 0.004 0.000 0.889 83 V CB 1.322 33.143 31.823 -0.003 0.000 0.985 83 V HN 0.562 nan 8.190 nan 0.000 0.459 84 V N 7.590 127.531 119.914 0.044 0.000 2.487 84 V HA 0.627 4.747 4.120 -0.000 0.000 0.298 84 V C -0.934 175.242 176.094 0.137 0.000 1.028 84 V CA -0.756 61.571 62.300 0.044 0.000 0.860 84 V CB 1.758 33.591 31.823 0.015 0.000 0.991 84 V HN 0.743 nan 8.190 nan 0.000 0.427 85 L N 7.773 129.076 121.223 0.134 0.000 2.255 85 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 85 L C 0.080 177.125 176.870 0.292 0.000 1.046 85 L CA 0.296 55.291 54.840 0.259 0.000 0.816 85 L CB 0.607 42.789 42.059 0.205 0.000 1.197 85 L HN 0.685 nan 8.230 nan 0.000 0.427 86 K N 2.733 123.292 120.400 0.265 0.000 2.106 86 K HA 0.220 4.540 4.320 -0.000 0.000 0.246 86 K C 0.399 176.954 176.600 -0.075 0.000 0.987 86 K CA -0.637 55.651 56.287 0.003 0.000 0.904 86 K CB 1.555 33.881 32.500 -0.289 0.000 1.071 86 K HN 0.539 nan 8.250 nan 0.000 0.453 87 Q N 1.500 121.247 119.800 -0.088 0.000 2.045 87 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 87 Q C 1.513 177.409 176.000 -0.174 0.000 0.991 87 Q CA 2.187 57.909 55.803 -0.135 0.000 0.851 87 Q CB -0.321 28.347 28.738 -0.117 0.000 0.911 87 Q HN 0.684 nan 8.270 nan 0.000 0.418 88 D N -0.934 119.338 120.400 -0.213 0.000 2.149 88 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 88 D C 1.563 177.726 176.300 -0.229 0.000 1.001 88 D CA 1.789 55.663 54.000 -0.209 0.000 0.849 88 D CB -0.263 40.402 40.800 -0.224 0.000 0.939 88 D HN 0.618 nan 8.370 nan 0.000 0.449 89 H N -0.325 118.593 119.070 -0.254 0.000 2.319 89 H HA -0.090 4.466 4.556 -0.000 0.000 0.297 89 H C 2.394 177.292 175.328 -0.716 0.000 1.097 89 H CA 1.163 56.846 56.048 -0.608 0.000 1.285 89 H CB -0.004 29.364 29.762 -0.657 0.000 1.368 89 H HN 0.159 nan 8.280 nan 0.000 0.495 90 L N 0.294 121.330 121.223 -0.312 0.000 2.109 90 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 90 L C 1.866 178.631 176.870 -0.175 0.000 1.086 90 L CA 0.706 55.396 54.840 -0.250 0.000 0.760 90 L CB -0.247 41.709 42.059 -0.172 0.000 0.910 90 L HN 0.320 nan 8.230 nan 0.000 0.437 91 D N 0.423 120.736 120.400 -0.146 0.000 2.149 91 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 91 D C 2.291 178.549 176.300 -0.068 0.000 0.990 91 D CA 1.118 55.060 54.000 -0.096 0.000 0.839 91 D CB -0.130 40.620 40.800 -0.084 0.000 0.948 91 D HN 0.242 nan 8.370 nan 0.000 0.460 92 R N 0.051 120.510 120.500 -0.068 0.000 2.152 92 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 92 R C 0.893 177.213 176.300 0.032 0.000 1.117 92 R CA 0.515 56.618 56.100 0.005 0.000 0.981 92 R CB -0.240 30.103 30.300 0.072 0.000 0.870 92 R HN 0.018 nan 8.270 nan 0.000 0.451 93 T N 2.341 116.889 114.554 -0.009 0.000 2.926 93 T HA 0.101 4.451 4.350 -0.000 0.000 0.307 93 T C -2.357 172.323 174.700 -0.033 0.000 1.059 93 T CA -1.115 60.988 62.100 0.005 0.000 1.122 93 T CB 1.033 69.871 68.868 -0.050 0.000 0.972 93 T HN -0.042 nan 8.240 nan 0.000 0.545 94 P HA 0.218 nan 4.420 nan 0.000 0.271 94 P C 0.343 177.569 177.300 -0.124 0.000 1.218 94 P CA -0.266 62.788 63.100 -0.077 0.000 0.780 94 P CB 0.387 32.020 31.700 -0.111 0.000 0.901 95 A N 3.224 126.046 122.820 0.004 0.000 1.985 95 A HA -0.262 4.058 4.320 -0.000 0.000 0.223 95 A C 1.746 179.337 177.584 0.011 0.000 1.189 95 A CA 2.134 54.184 52.037 0.020 0.000 0.658 95 A CB -1.632 17.409 19.000 0.068 0.000 0.820 95 A HN 0.805 nan 8.150 nan 0.000 0.464 96 H N -2.251 116.825 119.070 0.010 0.000 2.548 96 H HA 0.099 4.655 4.556 -0.000 0.000 0.265 96 H C 0.949 176.286 175.328 0.015 0.000 0.969 96 H CA 0.441 56.495 56.048 0.011 0.000 1.155 96 H CB -1.599 28.175 29.762 0.020 0.000 1.394 96 H HN 0.448 nan 8.280 nan 0.000 0.570 97 C N 2.793 121.836 119.300 -0.429 0.000 2.590 97 C HA 0.282 4.742 4.460 -0.000 0.000 0.411 97 C C 0.562 175.484 174.990 -0.113 0.000 1.420 97 C CA -0.364 58.486 59.018 -0.280 0.000 1.643 97 C CB -0.925 26.685 27.740 -0.217 0.000 2.528 97 C HN 0.299 nan 8.230 nan 0.000 0.606 98 V N 8.413 128.294 119.914 -0.055 0.000 2.435 98 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 98 V C 0.251 176.245 176.094 -0.167 0.000 1.030 98 V CA -0.242 61.961 62.300 -0.162 0.000 0.881 98 V CB 1.510 33.188 31.823 -0.242 0.000 0.983 98 V HN 0.739 nan 8.190 nan 0.000 0.445 99 I N 5.084 125.508 120.570 -0.243 0.000 2.336 99 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 99 I C -0.681 175.284 176.117 -0.252 0.000 0.991 99 I CA 0.023 61.252 61.300 -0.119 0.000 1.227 99 I CB 0.995 38.951 38.000 -0.073 0.000 1.366 99 I HN 0.394 nan 8.210 nan 0.000 0.466 100 F N 4.356 124.333 119.950 0.044 0.000 2.450 100 F HA 0.667 5.194 4.527 -0.000 0.000 0.332 100 F C 0.497 176.327 175.800 0.049 0.000 1.093 100 F CA -0.195 57.835 58.000 0.050 0.000 1.003 100 F CB 1.999 41.032 39.000 0.056 0.000 1.151 100 F HN 0.432 nan 8.300 nan 0.000 0.474 101 S N 0.741 116.578 115.700 0.228 0.000 2.643 101 S HA 0.649 5.119 4.470 -0.000 0.000 0.270 101 S C 0.255 174.917 174.600 0.103 0.000 1.166 101 S CA -0.086 58.192 58.200 0.130 0.000 0.815 101 S CB 1.031 64.269 63.200 0.064 0.000 1.139 101 S HN 0.763 nan 8.310 nan 0.000 0.472 102 G N 1.008 109.793 108.800 -0.026 0.000 2.655 102 G HA2 0.303 4.263 3.960 -0.000 0.000 0.217 102 G HA3 0.303 4.263 3.960 -0.000 0.000 0.217 102 G C 0.580 175.339 174.900 -0.234 0.000 1.279 102 G CA 0.727 45.696 45.100 -0.219 0.000 0.870 102 G HN 0.975 nan 8.290 nan 0.000 0.560 103 I N -2.077 118.319 120.570 -0.290 0.000 3.449 103 I HA 0.648 4.818 4.170 -0.000 0.000 0.294 103 I C 0.363 176.449 176.117 -0.053 0.000 1.163 103 I CA -0.928 60.282 61.300 -0.149 0.000 1.010 103 I CB 1.482 39.371 38.000 -0.185 0.000 1.307 103 I HN 0.024 nan 8.210 nan 0.000 0.518 104 S N 1.307 116.997 115.700 -0.015 0.000 2.573 104 S HA 0.173 4.643 4.470 -0.000 0.000 0.277 104 S C -0.310 174.288 174.600 -0.003 0.000 1.346 104 S CA -0.215 57.985 58.200 0.000 0.000 1.034 104 S CB -0.395 62.812 63.200 0.011 0.000 0.879 104 S HN 0.851 nan 8.310 nan 0.000 0.528 105 N N 0.793 119.499 118.700 0.010 0.000 2.864 105 N HA 0.166 4.906 4.740 -0.000 0.000 0.247 105 N C 0.020 175.555 175.510 0.041 0.000 1.071 105 N CA -0.109 52.957 53.050 0.027 0.000 1.056 105 N CB 0.648 39.154 38.487 0.033 0.000 1.661 105 N HN 0.508 nan 8.380 nan 0.000 0.570 106 A N 3.107 125.956 122.820 0.049 0.000 1.930 106 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 106 A C 1.593 179.205 177.584 0.047 0.000 1.175 106 A CA 1.124 53.184 52.037 0.038 0.000 0.627 106 A CB -0.754 18.268 19.000 0.037 0.000 0.815 106 A HN 0.788 nan 8.150 nan 0.000 0.443 107 Y N 0.057 120.346 120.300 -0.019 0.000 2.114 107 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 107 Y C 2.060 177.946 175.900 -0.022 0.000 1.143 107 Y CA 1.891 59.979 58.100 -0.020 0.000 1.135 107 Y CB -0.219 38.230 38.460 -0.018 0.000 0.980 107 Y HN 0.229 nan 8.280 nan 0.000 0.499 108 L N 0.118 121.379 121.223 0.063 0.000 2.017 108 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 108 L C 2.251 179.055 176.870 -0.110 0.000 1.073 108 L CA 2.158 56.988 54.840 -0.018 0.000 0.745 108 L CB -0.453 41.643 42.059 0.061 0.000 0.894 108 L HN 0.379 nan 8.230 nan 0.000 0.432 109 E N -0.267 119.892 120.200 -0.069 0.000 2.038 109 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 109 E C 1.875 178.406 176.600 -0.114 0.000 1.000 109 E CA 1.611 57.967 56.400 -0.074 0.000 0.803 109 E CB -0.053 29.622 29.700 -0.042 0.000 0.750 109 E HN 0.445 nan 8.360 nan 0.000 0.448 110 N N 0.770 119.384 118.700 -0.144 0.000 2.011 110 N HA -0.215 4.525 4.740 -0.000 0.000 0.199 110 N C 2.032 177.412 175.510 -0.216 0.000 1.047 110 N CA 1.791 54.737 53.050 -0.174 0.000 0.863 110 N CB -0.481 37.889 38.487 -0.194 0.000 1.056 110 N HN 0.333 nan 8.380 nan 0.000 0.427 111 I N -2.274 118.093 120.570 -0.339 0.000 2.454 111 I HA -0.050 4.120 4.170 -0.000 0.000 0.254 111 I C 2.022 178.023 176.117 -0.192 0.000 1.156 111 I CA 1.331 62.452 61.300 -0.299 0.000 1.433 111 I CB -0.395 37.359 38.000 -0.411 0.000 1.082 111 I HN -0.009 nan 8.210 nan 0.000 0.432 112 A N 1.721 124.441 122.820 -0.166 0.000 1.855 112 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 112 A C 2.647 180.168 177.584 -0.104 0.000 1.191 112 A CA 1.776 53.741 52.037 -0.120 0.000 0.613 112 A CB -1.108 17.831 19.000 -0.102 0.000 0.829 112 A HN 0.540 nan 8.150 nan 0.000 0.442 113 A N -0.477 122.283 122.820 -0.099 0.000 1.873 113 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 113 A C 2.140 179.677 177.584 -0.078 0.000 1.193 113 A CA 1.921 53.911 52.037 -0.080 0.000 0.629 113 A CB -0.776 18.180 19.000 -0.073 0.000 0.826 113 A HN 0.659 nan 8.150 nan 0.000 0.447 114 Q N -1.115 118.629 119.800 -0.093 0.000 2.167 114 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 114 Q C 2.166 178.119 176.000 -0.079 0.000 0.970 114 Q CA 1.124 56.877 55.803 -0.083 0.000 0.855 114 Q CB -0.300 28.382 28.738 -0.093 0.000 0.911 114 Q HN 0.693 nan 8.270 nan 0.000 0.438 115 A N 0.809 123.575 122.820 -0.091 0.000 2.206 115 A HA -0.044 4.276 4.320 -0.000 0.000 0.211 115 A C 0.278 177.821 177.584 -0.070 0.000 1.158 115 A CA 0.142 52.128 52.037 -0.085 0.000 0.761 115 A CB 0.096 19.035 19.000 -0.103 0.000 0.801 115 A HN 0.200 nan 8.150 nan 0.000 0.473 116 K N -0.344 120.017 120.400 -0.065 0.000 3.162 116 K HA -0.133 4.187 4.320 -0.000 0.000 0.268 116 K C -0.992 175.575 176.600 -0.055 0.000 1.062 116 K CA 0.637 56.892 56.287 -0.053 0.000 0.769 116 K CB -1.114 31.362 32.500 -0.040 0.000 1.274 116 K HN 0.472 nan 8.250 nan 0.000 0.478 117 R N 1.303 121.762 120.500 -0.069 0.000 2.621 117 R HA 0.273 4.613 4.340 -0.000 0.000 0.292 117 R C 0.092 176.340 176.300 -0.085 0.000 0.969 117 R CA -0.866 55.188 56.100 -0.076 0.000 0.887 117 R CB 1.673 31.920 30.300 -0.089 0.000 1.180 117 R HN 0.189 nan 8.270 nan 0.000 0.450 118 K N 2.257 122.603 120.400 -0.089 0.000 2.401 118 K HA 0.142 4.462 4.320 -0.000 0.000 0.278 118 K C -0.703 175.805 176.600 -0.154 0.000 1.018 118 K CA -0.297 55.926 56.287 -0.106 0.000 0.981 118 K CB 0.503 32.943 32.500 -0.100 0.000 0.933 118 K HN 0.325 nan 8.250 nan 0.000 0.477 119 L N 5.377 126.514 121.223 -0.142 0.000 2.343 119 L HA 0.370 4.710 4.340 -0.000 0.000 0.278 119 L C -1.566 175.207 176.870 -0.162 0.000 0.996 119 L CA -0.545 54.200 54.840 -0.157 0.000 0.831 119 L CB 1.788 43.789 42.059 -0.095 0.000 1.232 119 L HN 0.396 nan 8.230 nan 0.000 0.413 120 V N 4.980 124.740 119.914 -0.257 0.000 2.483 120 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 120 V C -0.203 175.894 176.094 0.005 0.000 1.035 120 V CA -0.699 61.510 62.300 -0.152 0.000 0.896 120 V CB 1.614 33.281 31.823 -0.261 0.000 0.986 120 V HN 0.680 nan 8.190 nan 0.000 0.447 121 K N 5.064 125.505 120.400 0.069 0.000 2.464 121 K HA 0.456 4.776 4.320 -0.000 0.000 0.252 121 K C 0.530 177.249 176.600 0.199 0.000 1.000 121 K CA -0.461 55.898 56.287 0.119 0.000 0.951 121 K CB 1.552 34.099 32.500 0.078 0.000 1.183 121 K HN 0.491 nan 8.250 nan 0.000 0.445 122 L N 1.384 122.775 121.223 0.281 0.000 2.127 122 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 122 L C 1.460 178.536 176.870 0.344 0.000 1.089 122 L CA 1.338 56.368 54.840 0.318 0.000 0.757 122 L CB -0.343 41.922 42.059 0.343 0.000 0.899 122 L HN 0.564 nan 8.230 nan 0.000 0.434 123 F N 0.382 120.381 119.950 0.081 0.000 2.604 123 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 123 F C 2.209 178.042 175.800 0.053 0.000 1.131 123 F CA 0.736 58.776 58.000 0.066 0.000 1.457 123 F CB -0.449 38.586 39.000 0.058 0.000 1.095 123 F HN 0.162 nan 8.300 nan 0.000 0.574 124 E N -0.375 119.953 120.200 0.213 0.000 2.489 124 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 124 E C 0.536 177.184 176.600 0.080 0.000 1.057 124 E CA -0.007 56.467 56.400 0.123 0.000 0.866 124 E CB 0.202 29.961 29.700 0.099 0.000 0.916 124 E HN 0.331 nan 8.360 nan 0.000 0.500 125 R N 0.875 121.422 120.500 0.080 0.000 2.528 125 R HA 0.132 4.472 4.340 -0.000 0.000 0.271 125 R C 0.285 176.591 176.300 0.010 0.000 1.056 125 R CA -0.555 55.575 56.100 0.051 0.000 1.117 125 R CB 0.647 30.991 30.300 0.072 0.000 1.085 125 R HN -0.074 nan 8.270 nan 0.000 0.530 126 D N 1.346 121.741 120.400 -0.008 0.000 2.137 126 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 126 D C 1.256 177.496 176.300 -0.099 0.000 0.970 126 D CA 1.552 55.524 54.000 -0.045 0.000 0.837 126 D CB -0.250 40.526 40.800 -0.041 0.000 0.981 126 D HN 0.613 nan 8.370 nan 0.000 0.475 127 D N 1.338 121.679 120.400 -0.098 0.000 2.092 127 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 127 D C 2.026 178.246 176.300 -0.135 0.000 0.994 127 D CA 0.708 54.583 54.000 -0.209 0.000 0.828 127 D CB -0.647 40.105 40.800 -0.079 0.000 0.963 127 D HN 0.133 nan 8.370 nan 0.000 0.450 128 I N 1.303 121.878 120.570 0.008 0.000 2.163 128 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 128 I C 2.598 178.646 176.117 -0.115 0.000 1.085 128 I CA 1.344 62.646 61.300 0.003 0.000 1.347 128 I CB -1.382 36.593 38.000 -0.041 0.000 1.044 128 I HN 0.147 nan 8.210 nan 0.000 0.408 129 A N 0.633 123.375 122.820 -0.130 0.000 1.933 129 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 129 A C 2.372 179.888 177.584 -0.113 0.000 1.175 129 A CA 1.346 53.301 52.037 -0.136 0.000 0.628 129 A CB -0.535 18.415 19.000 -0.084 0.000 0.814 129 A HN 0.390 nan 8.150 nan 0.000 0.444 130 I N -2.346 118.138 120.570 -0.143 0.000 2.296 130 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 130 I C 2.343 178.382 176.117 -0.130 0.000 1.087 130 I CA 1.042 62.242 61.300 -0.167 0.000 1.393 130 I CB -0.551 37.298 38.000 -0.253 0.000 1.093 130 I HN 0.405 nan 8.210 nan 0.000 0.421 131 Y N 1.175 121.444 120.300 -0.051 0.000 2.102 131 Y HA -0.322 4.228 4.550 -0.000 0.000 0.280 131 Y C 2.479 178.344 175.900 -0.059 0.000 1.178 131 Y CA 1.275 59.346 58.100 -0.047 0.000 1.146 131 Y CB -0.565 37.866 38.460 -0.048 0.000 0.968 131 Y HN 0.242 nan 8.280 nan 0.000 0.504 132 N N -0.163 118.573 118.700 0.060 0.000 2.443 132 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 132 N C 1.852 177.358 175.510 -0.007 0.000 1.037 132 N CA 1.329 54.367 53.050 -0.020 0.000 0.896 132 N CB -0.449 37.941 38.487 -0.162 0.000 0.959 132 N HN 0.421 nan 8.380 nan 0.000 0.442 133 S N -0.113 115.583 115.700 -0.007 0.000 2.474 133 S HA -0.000 4.470 4.470 -0.000 0.000 0.235 133 S C 1.942 176.559 174.600 0.028 0.000 0.997 133 S CA 0.359 58.560 58.200 0.003 0.000 0.949 133 S CB -0.345 62.847 63.200 -0.013 0.000 0.766 133 S HN 0.249 nan 8.310 nan 0.000 0.517 134 I N 2.187 122.780 120.570 0.039 0.000 2.162 134 I HA -0.004 4.166 4.170 -0.000 0.000 0.238 134 I C -0.682 175.461 176.117 0.044 0.000 1.076 134 I CA 0.492 61.820 61.300 0.046 0.000 1.353 134 I CB -1.516 36.519 38.000 0.059 0.000 1.063 134 I HN 0.196 nan 8.210 nan 0.000 0.408 135 P HA -0.221 nan 4.420 nan 0.000 0.216 135 P C 1.830 179.161 177.300 0.051 0.000 1.153 135 P CA 2.146 65.272 63.100 0.043 0.000 0.858 135 P CB -0.350 31.376 31.700 0.044 0.000 0.789 136 T N -1.655 112.930 114.554 0.051 0.000 2.746 136 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 136 T C 1.860 176.610 174.700 0.083 0.000 1.039 136 T CA 1.505 63.643 62.100 0.063 0.000 1.142 136 T CB -1.232 67.668 68.868 0.053 0.000 0.866 136 T HN -0.096 nan 8.240 nan 0.000 0.444 137 V N 1.265 121.231 119.914 0.087 0.000 2.407 137 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 137 V C 2.511 178.670 176.094 0.107 0.000 1.055 137 V CA 2.486 64.864 62.300 0.131 0.000 1.049 137 V CB -0.618 31.280 31.823 0.125 0.000 0.662 137 V HN 0.637 nan 8.190 nan 0.000 0.455 138 E N 0.043 120.279 120.200 0.060 0.000 2.077 138 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 138 E C 2.198 178.831 176.600 0.055 0.000 0.989 138 E CA 1.258 57.678 56.400 0.034 0.000 0.800 138 E CB -0.626 29.088 29.700 0.023 0.000 0.746 138 E HN 0.707 nan 8.360 nan 0.000 0.452 139 G N 1.245 110.088 108.800 0.071 0.000 2.446 139 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 139 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 139 G C 1.671 176.639 174.900 0.113 0.000 1.168 139 G CA 1.529 46.679 45.100 0.082 0.000 0.771 139 G HN 0.190 nan 8.290 nan 0.000 0.551 140 T N 1.481 116.124 114.554 0.149 0.000 2.665 140 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 140 T C 1.586 176.457 174.700 0.286 0.000 1.035 140 T CA 0.753 62.985 62.100 0.219 0.000 1.151 140 T CB -0.194 68.842 68.868 0.279 0.000 0.862 140 T HN 0.214 nan 8.240 nan 0.000 0.438 144 A N 0.805 123.736 122.820 0.185 0.000 1.854 144 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 144 A C 1.917 179.531 177.584 0.049 0.000 1.192 144 A CA 1.729 53.860 52.037 0.157 0.000 0.611 144 A CB -0.484 18.679 19.000 0.273 0.000 0.832 144 A HN 0.324 nan 8.150 nan 0.000 0.442 145 I N 0.433 121.019 120.570 0.028 0.000 2.264 145 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 145 I C 2.746 178.819 176.117 -0.073 0.000 1.111 145 I CA 1.907 63.183 61.300 -0.040 0.000 1.382 145 I CB -0.283 37.698 38.000 -0.031 0.000 1.060 145 I HN 0.663 nan 8.210 nan 0.000 0.418 146 Q N -0.752 119.006 119.800 -0.070 0.000 2.402 146 Q HA -0.049 4.291 4.340 -0.000 0.000 0.206 146 Q C 1.321 177.157 176.000 -0.274 0.000 0.919 146 Q CA 0.863 56.565 55.803 -0.169 0.000 0.923 146 Q CB -0.010 28.607 28.738 -0.202 0.000 1.048 146 Q HN 0.539 nan 8.270 nan 0.000 0.515 147 H N 1.193 120.240 119.070 -0.038 0.000 2.520 147 H HA 0.217 4.773 4.556 -0.000 0.000 0.284 147 H C -0.135 175.151 175.328 -0.070 0.000 1.037 147 H CA 0.927 56.957 56.048 -0.029 0.000 1.168 147 H CB 0.832 30.596 29.762 0.003 0.000 1.497 147 H HN 0.387 nan 8.280 nan 0.000 0.547 148 T N -1.493 113.002 114.554 -0.098 0.000 2.903 148 T HA 0.159 4.509 4.350 -0.000 0.000 0.299 148 T C 0.393 174.942 174.700 -0.251 0.000 1.093 148 T CA -0.939 60.981 62.100 -0.300 0.000 1.002 148 T CB 2.532 70.867 68.868 -0.889 0.000 1.127 148 T HN 0.031 nan 8.240 nan 0.000 0.488 149 D N -0.202 120.121 120.400 -0.127 0.000 2.363 149 D HA 0.124 4.764 4.640 -0.000 0.000 0.214 149 D C 0.326 176.660 176.300 0.056 0.000 1.093 149 D CA -0.216 53.780 54.000 -0.007 0.000 0.837 149 D CB -0.456 40.382 40.800 0.064 0.000 0.948 149 D HN 0.747 nan 8.370 nan 0.000 0.507 150 Y N -1.722 118.604 120.300 0.043 0.000 2.631 150 Y HA 0.696 5.246 4.550 0.000 0.000 0.328 150 Y C 0.261 176.195 175.900 0.056 0.000 1.118 150 Y CA -1.566 56.562 58.100 0.046 0.000 1.206 150 Y CB 0.482 38.972 38.460 0.050 0.000 1.337 150 Y HN -0.300 nan 8.280 nan 0.000 0.515 151 T N 1.620 116.332 114.554 0.265 0.000 2.806 151 T HA 0.298 4.648 4.350 -0.000 0.000 0.290 151 T C 1.177 176.041 174.700 0.273 0.000 0.966 151 T CA -0.339 61.868 62.100 0.179 0.000 1.060 151 T CB 0.121 69.076 68.868 0.146 0.000 0.927 151 T HN 0.746 nan 8.240 nan 0.000 0.485 152 I N 2.793 123.474 120.570 0.184 0.000 2.208 152 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 152 I C 1.502 177.757 176.117 0.230 0.000 1.097 152 I CA 0.875 62.310 61.300 0.225 0.000 1.363 152 I CB -0.209 37.876 38.000 0.142 0.000 1.051 152 I HN 0.677 nan 8.210 nan 0.000 0.413 153 H N 1.867 120.994 119.070 0.095 0.000 3.184 153 H HA 0.044 4.600 4.556 -0.000 0.000 0.274 153 H C 0.988 176.369 175.328 0.088 0.000 0.962 153 H CA 0.933 57.026 56.048 0.075 0.000 1.441 153 H CB 0.138 29.925 29.762 0.043 0.000 1.518 153 H HN 0.467 nan 8.280 nan 0.000 0.539 154 G N 3.960 112.744 108.800 -0.027 0.000 2.157 154 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.239 154 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.239 154 G C 0.448 175.387 174.900 0.065 0.000 0.982 154 G CA 0.522 45.644 45.100 0.037 0.000 0.650 154 G HN 0.929 nan 8.290 nan 0.000 0.527 155 S N -0.506 115.256 115.700 0.103 0.000 2.686 155 S HA 0.708 5.178 4.470 -0.000 0.000 0.270 155 S C -0.049 174.585 174.600 0.056 0.000 1.194 155 S CA -0.481 57.771 58.200 0.086 0.000 0.990 155 S CB 1.516 64.854 63.200 0.230 0.000 1.029 155 S HN 0.268 nan 8.310 nan 0.000 0.560 156 Q N 0.897 120.714 119.800 0.029 0.000 2.368 156 Q HA 0.527 4.867 4.340 -0.000 0.000 0.256 156 Q C -1.081 174.947 176.000 0.047 0.000 0.980 156 Q CA -0.450 55.369 55.803 0.026 0.000 0.887 156 Q CB 1.363 30.097 28.738 -0.007 0.000 1.221 156 Q HN 0.525 nan 8.270 nan 0.000 0.458 157 V N 1.178 121.125 119.914 0.055 0.000 2.581 157 V HA 0.820 4.940 4.120 -0.000 0.000 0.303 157 V C -0.391 175.712 176.094 0.014 0.000 1.041 157 V CA -0.907 61.407 62.300 0.023 0.000 0.907 157 V CB 1.888 33.718 31.823 0.011 0.000 0.994 157 V HN 0.789 nan 8.190 nan 0.000 0.442 158 A N 4.078 126.896 122.820 -0.003 0.000 2.330 158 A HA 0.844 5.164 4.320 -0.000 0.000 0.313 158 A C -0.958 176.626 177.584 -0.001 0.000 1.124 158 A CA -0.514 51.557 52.037 0.057 0.000 0.774 158 A CB 1.534 20.600 19.000 0.110 0.000 1.198 158 A HN 0.636 nan 8.150 nan 0.000 0.465 159 V N 3.321 123.236 119.914 0.002 0.000 2.459 159 V HA 0.391 4.511 4.120 -0.000 0.000 0.295 159 V C -0.813 175.246 176.094 -0.058 0.000 1.029 159 V CA -0.603 61.661 62.300 -0.060 0.000 0.874 159 V CB 1.386 33.161 31.823 -0.081 0.000 0.985 159 V HN 0.711 nan 8.190 nan 0.000 0.438 160 L N 4.424 125.607 121.223 -0.067 0.000 2.265 160 L HA 0.847 5.187 4.340 -0.000 0.000 0.289 160 L C 0.560 177.358 176.870 -0.120 0.000 1.033 160 L CA 0.235 55.017 54.840 -0.097 0.000 0.814 160 L CB 0.472 42.505 42.059 -0.043 0.000 1.203 160 L HN 1.000 nan 8.230 nan 0.000 0.423 161 G N 3.368 112.063 108.800 -0.175 0.000 3.190 161 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 161 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 161 G C -0.714 174.062 174.900 -0.207 0.000 1.033 161 G CA -0.752 44.249 45.100 -0.165 0.000 0.797 161 G HN 0.550 nan 8.290 nan 0.000 0.567 162 L N 3.411 124.434 121.223 -0.333 0.000 3.084 162 L HA 0.610 4.950 4.340 -0.000 0.000 0.238 162 L C 1.343 177.926 176.870 -0.480 0.000 1.327 162 L CA 0.832 55.412 54.840 -0.434 0.000 1.094 162 L CB -0.147 41.569 42.059 -0.571 0.000 1.477 162 L HN 0.987 nan 8.230 nan 0.000 0.514 163 G N -0.521 108.133 108.800 -0.244 0.000 2.582 163 G HA2 0.146 4.106 3.960 -0.000 0.000 0.232 163 G HA3 0.146 4.106 3.960 -0.000 0.000 0.232 163 G C 0.824 175.665 174.900 -0.098 0.000 1.458 163 G CA -0.401 44.622 45.100 -0.128 0.000 1.062 163 G HN 0.365 nan 8.290 nan 0.000 0.566 164 R N -0.995 119.470 120.500 -0.057 0.000 2.091 164 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 164 R C 2.830 179.096 176.300 -0.058 0.000 1.136 164 R CA 2.204 58.269 56.100 -0.058 0.000 0.959 164 R CB -0.544 29.724 30.300 -0.053 0.000 0.856 164 R HN 0.601 nan 8.270 nan 0.000 0.437 165 T N -2.207 112.318 114.554 -0.048 0.000 2.976 165 T HA 0.125 4.475 4.350 -0.000 0.000 0.257 165 T C 1.416 176.096 174.700 -0.035 0.000 1.051 165 T CA 0.272 62.353 62.100 -0.032 0.000 1.141 165 T CB -0.390 68.468 68.868 -0.015 0.000 0.881 165 T HN 0.263 nan 8.240 nan 0.000 0.461 169 I N 2.631 123.241 120.570 0.066 0.000 2.226 169 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 169 I C 2.782 179.006 176.117 0.178 0.000 1.100 169 I CA 1.817 63.204 61.300 0.145 0.000 1.374 169 I CB -0.218 37.824 38.000 0.070 0.000 1.057 169 I HN 0.433 nan 8.210 nan 0.000 0.413 170 A N 0.313 123.178 122.820 0.074 0.000 1.872 170 A HA -0.197 4.123 4.320 -0.000 0.000 0.214 170 A C 2.469 180.110 177.584 0.095 0.000 1.187 170 A CA 1.417 53.497 52.037 0.071 0.000 0.614 170 A CB -0.601 18.401 19.000 0.004 0.000 0.826 170 A HN 0.307 nan 8.150 nan 0.000 0.442 171 R N -0.513 120.023 120.500 0.060 0.000 2.096 171 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 171 R C 2.104 178.443 176.300 0.066 0.000 1.139 171 R CA 2.317 58.446 56.100 0.048 0.000 0.952 171 R CB -0.724 29.592 30.300 0.026 0.000 0.854 171 R HN 0.525 nan 8.270 nan 0.000 0.436 172 T N 0.366 114.972 114.554 0.087 0.000 2.777 172 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 172 T C 1.546 176.263 174.700 0.029 0.000 1.040 172 T CA 1.351 63.479 62.100 0.046 0.000 1.141 172 T CB -0.337 68.553 68.868 0.036 0.000 0.868 172 T HN 0.158 nan 8.240 nan 0.000 0.444 173 F N 1.674 121.632 119.950 0.014 0.000 2.269 173 F HA 0.070 4.597 4.527 -0.000 0.000 0.301 173 F C 2.541 178.348 175.800 0.012 0.000 1.082 173 F CA 0.575 58.587 58.000 0.020 0.000 1.360 173 F CB -0.590 38.426 39.000 0.027 0.000 1.041 173 F HN 0.142 nan 8.300 nan 0.000 0.512 174 A N -0.109 122.800 122.820 0.148 0.000 1.872 174 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 174 A C 2.420 180.020 177.584 0.027 0.000 1.187 174 A CA 1.359 53.440 52.037 0.073 0.000 0.614 174 A CB -1.326 17.708 19.000 0.057 0.000 0.826 174 A HN 0.259 nan 8.150 nan 0.000 0.442 175 A N -1.054 121.778 122.820 0.020 0.000 2.042 175 A HA -0.106 4.214 4.320 -0.000 0.000 0.222 175 A C 1.766 179.349 177.584 -0.003 0.000 1.167 175 A CA 1.786 53.825 52.037 0.004 0.000 0.649 175 A CB -0.395 18.603 19.000 -0.003 0.000 0.809 175 A HN 0.445 nan 8.150 nan 0.000 0.457 176 L N -1.582 119.629 121.223 -0.021 0.000 2.611 176 L HA 0.314 4.654 4.340 -0.000 0.000 0.229 176 L C 1.628 178.508 176.870 0.017 0.000 1.137 176 L CA 1.059 55.885 54.840 -0.023 0.000 0.901 176 L CB -0.363 41.618 42.059 -0.130 0.000 1.098 176 L HN 0.661 nan 8.230 nan 0.000 0.456 177 G N -1.470 107.297 108.800 -0.054 0.000 2.175 177 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 177 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 177 G C 0.652 175.378 174.900 -0.290 0.000 0.982 177 G CA 0.183 45.097 45.100 -0.310 0.000 0.641 177 G HN 0.714 nan 8.290 nan 0.000 0.527 178 A N -0.039 122.749 122.820 -0.054 0.000 2.366 178 A HA 0.566 4.886 4.320 -0.000 0.000 0.249 178 A C 0.491 178.083 177.584 0.013 0.000 1.084 178 A CA -0.001 52.057 52.037 0.035 0.000 0.794 178 A CB 0.220 19.331 19.000 0.184 0.000 1.034 178 A HN 0.348 nan 8.150 nan 0.000 0.491 179 N N 1.109 119.825 118.700 0.027 0.000 2.558 179 N HA 0.292 5.032 4.740 -0.000 0.000 0.233 179 N C -1.068 174.471 175.510 0.048 0.000 1.038 179 N CA -0.004 53.059 53.050 0.023 0.000 0.934 179 N CB 1.207 39.701 38.487 0.012 0.000 1.175 179 N HN 0.324 nan 8.380 nan 0.000 0.512 180 V N 3.136 123.084 119.914 0.056 0.000 2.407 180 V HA 0.253 4.373 4.120 -0.000 0.000 0.278 180 V C 0.511 176.646 176.094 0.068 0.000 1.037 180 V CA -0.554 61.786 62.300 0.067 0.000 0.900 180 V CB 1.217 33.088 31.823 0.080 0.000 0.983 180 V HN 0.477 nan 8.190 nan 0.000 0.459 181 K N 4.412 124.866 120.400 0.090 0.000 2.316 181 K HA 0.829 5.149 4.320 -0.000 0.000 0.251 181 K C -1.716 175.002 176.600 0.196 0.000 0.934 181 K CA -0.722 55.656 56.287 0.151 0.000 0.802 181 K CB 2.597 35.198 32.500 0.168 0.000 1.171 181 K HN 0.479 nan 8.250 nan 0.000 0.426 182 V N 1.324 121.325 119.914 0.146 0.000 2.569 182 V HA 0.625 4.745 4.120 -0.000 0.000 0.301 182 V C -0.528 175.268 176.094 -0.496 0.000 1.044 182 V CA -0.134 62.130 62.300 -0.059 0.000 0.874 182 V CB 1.391 33.156 31.823 -0.097 0.000 1.002 182 V HN 0.972 nan 8.190 nan 0.000 0.424 183 G N 4.502 112.637 108.800 -1.108 0.000 2.420 183 G HA2 0.850 4.810 3.960 -0.000 0.000 0.284 183 G HA3 0.850 4.810 3.960 -0.000 0.000 0.284 183 G C -0.206 174.275 174.900 -0.698 0.000 1.177 183 G CA 0.145 44.267 45.100 -1.630 0.000 0.841 183 G HN 1.760 nan 8.290 nan 0.000 0.527 184 A N 1.768 124.251 122.820 -0.562 0.000 2.529 184 A HA 0.790 5.110 4.320 -0.000 0.000 0.296 184 A C 0.914 178.234 177.584 -0.440 0.000 1.205 184 A CA -0.234 51.604 52.037 -0.332 0.000 0.671 184 A CB 1.139 20.044 19.000 -0.159 0.000 1.301 184 A HN 0.807 nan 8.150 nan 0.000 0.450 185 R N -0.327 119.975 120.500 -0.329 0.000 2.276 185 R HA 0.165 4.505 4.340 -0.000 0.000 0.195 185 R C 0.517 176.676 176.300 -0.236 0.000 0.908 185 R CA 1.237 57.020 56.100 -0.528 0.000 1.083 185 R CB -0.438 29.674 30.300 -0.314 0.000 1.182 185 R HN 0.840 nan 8.270 nan 0.000 0.608 186 S N 0.625 116.239 115.700 -0.143 0.000 2.592 186 S HA 0.191 4.661 4.470 -0.000 0.000 0.271 186 S C 0.742 175.301 174.600 -0.069 0.000 1.326 186 S CA -0.349 57.776 58.200 -0.125 0.000 1.024 186 S CB 1.854 64.890 63.200 -0.274 0.000 0.921 186 S HN 0.232 nan 8.310 nan 0.000 0.527 187 S N 1.620 117.299 115.700 -0.036 0.000 2.419 187 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 187 S C 2.111 176.702 174.600 -0.015 0.000 1.016 187 S CA 0.968 59.164 58.200 -0.006 0.000 0.974 187 S CB -0.803 62.396 63.200 -0.002 0.000 0.786 187 S HN 0.898 nan 8.310 nan 0.000 0.492 188 A N 1.196 123.983 122.820 -0.055 0.000 1.897 188 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 188 A C 1.764 179.375 177.584 0.044 0.000 1.181 188 A CA 1.179 53.194 52.037 -0.037 0.000 0.620 188 A CB -0.814 18.127 19.000 -0.099 0.000 0.821 188 A HN 0.610 nan 8.150 nan 0.000 0.443 189 H N -1.209 117.829 119.070 -0.055 0.000 2.321 189 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 189 H C 1.942 177.225 175.328 -0.075 0.000 1.087 189 H CA 1.016 57.021 56.048 -0.072 0.000 1.319 189 H CB -0.014 29.687 29.762 -0.102 0.000 1.379 189 H HN 0.310 nan 8.280 nan 0.000 0.501 190 L N 0.813 122.074 121.223 0.062 0.000 2.043 190 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 190 L C 2.700 179.579 176.870 0.015 0.000 1.075 190 L CA 1.769 56.613 54.840 0.006 0.000 0.752 190 L CB -1.189 40.874 42.059 0.005 0.000 0.891 190 L HN 0.300 nan 8.230 nan 0.000 0.432 191 A N -0.814 122.019 122.820 0.023 0.000 1.877 191 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 191 A C 2.499 180.094 177.584 0.018 0.000 1.186 191 A CA 1.857 53.905 52.037 0.019 0.000 0.620 191 A CB -0.518 18.491 19.000 0.016 0.000 0.822 191 A HN 0.348 nan 8.150 nan 0.000 0.443 192 R N 0.018 120.534 120.500 0.026 0.000 2.091 192 R HA -0.079 4.261 4.340 -0.000 0.000 0.238 192 R C 1.808 178.109 176.300 0.001 0.000 1.136 192 R CA 1.834 57.944 56.100 0.017 0.000 0.959 192 R CB -0.678 29.639 30.300 0.029 0.000 0.856 192 R HN 0.561 nan 8.270 nan 0.000 0.437 193 I N -0.047 120.518 120.570 -0.009 0.000 2.208 193 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 193 I C 2.429 178.546 176.117 -0.001 0.000 1.097 193 I CA 2.009 63.297 61.300 -0.019 0.000 1.363 193 I CB -0.574 37.402 38.000 -0.040 0.000 1.051 193 I HN 0.456 nan 8.210 nan 0.000 0.413 194 T N -0.487 114.071 114.554 0.007 0.000 2.985 194 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 194 T C 0.936 175.643 174.700 0.012 0.000 1.076 194 T CA 0.493 62.601 62.100 0.013 0.000 1.135 194 T CB -0.329 68.550 68.868 0.018 0.000 0.890 194 T HN 0.447 nan 8.240 nan 0.000 0.480 198 L N 0.506 121.740 121.223 0.019 0.000 2.492 198 L HA 0.712 5.052 4.340 -0.000 0.000 0.263 198 L C 0.546 177.437 176.870 0.036 0.000 1.062 198 L CA -1.367 53.490 54.840 0.027 0.000 0.817 198 L CB 1.031 43.105 42.059 0.025 0.000 1.441 198 L HN -0.137 nan 8.230 nan 0.000 0.493 199 V N 2.976 122.923 119.914 0.055 0.000 2.350 199 V HA 0.372 4.492 4.120 -0.000 0.000 0.276 199 V C -2.142 174.011 176.094 0.098 0.000 1.028 199 V CA -1.254 61.091 62.300 0.076 0.000 0.860 199 V CB 1.163 33.040 31.823 0.090 0.000 0.990 199 V HN 0.645 nan 8.190 nan 0.000 0.453 200 P HA 0.617 nan 4.420 nan 0.000 0.282 200 P C -1.153 176.203 177.300 0.092 0.000 1.259 200 P CA -0.410 62.705 63.100 0.024 0.000 0.826 200 P CB 1.543 33.240 31.700 -0.005 0.000 1.064 201 F N -2.278 117.556 119.950 -0.192 0.000 2.668 201 F HA 0.475 5.002 4.527 0.000 0.000 0.309 201 F C -0.945 174.781 175.800 -0.124 0.000 1.117 201 F CA -1.202 56.636 58.000 -0.269 0.000 0.951 201 F CB 1.040 39.552 39.000 -0.814 0.000 1.323 201 F HN 0.274 nan 8.300 nan 0.000 0.451 202 H N 1.693 120.753 119.070 -0.016 0.000 2.548 202 H HA 0.215 4.771 4.556 0.000 0.000 0.331 202 H C 0.924 176.265 175.328 0.021 0.000 1.093 202 H CA 0.748 56.762 56.048 -0.057 0.000 1.367 202 H CB 2.235 32.005 29.762 0.013 0.000 1.455 202 H HN 0.943 nan 8.280 nan 0.000 0.519 203 T N 1.132 115.601 114.554 -0.142 0.000 2.849 203 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 203 T C 1.196 176.043 174.700 0.244 0.000 1.066 203 T CA 1.359 63.486 62.100 0.045 0.000 1.130 203 T CB 0.043 68.858 68.868 -0.088 0.000 0.864 203 T HN 0.499 nan 8.240 nan 0.000 0.481 204 D N 2.545 123.192 120.400 0.411 0.000 2.172 204 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 204 D C 1.822 178.241 176.300 0.199 0.000 0.999 204 D CA 1.556 55.707 54.000 0.252 0.000 0.856 204 D CB -0.299 40.578 40.800 0.128 0.000 0.934 204 D HN 0.879 nan 8.370 nan 0.000 0.453 205 E N 0.440 120.805 120.200 0.276 0.000 2.411 205 E HA 0.045 4.395 4.350 -0.000 0.000 0.204 205 E C 1.453 178.239 176.600 0.311 0.000 1.059 205 E CA -0.325 56.227 56.400 0.254 0.000 1.112 205 E CB 0.014 29.873 29.700 0.265 0.000 1.168 205 E HN 0.063 nan 8.360 nan 0.000 0.445 206 L N 1.945 123.342 121.223 0.290 0.000 1.955 206 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 206 L C 2.355 179.295 176.870 0.117 0.000 1.072 206 L CA 2.180 57.188 54.840 0.280 0.000 0.755 206 L CB -0.747 41.452 42.059 0.234 0.000 0.888 206 L HN 0.204 nan 8.230 nan 0.000 0.432 207 K N -0.869 119.576 120.400 0.074 0.000 2.148 207 K HA -0.298 4.022 4.320 -0.000 0.000 0.213 207 K C 1.972 178.555 176.600 -0.028 0.000 1.050 207 K CA 2.179 58.478 56.287 0.019 0.000 0.932 207 K CB -0.166 32.343 32.500 0.014 0.000 0.717 207 K HN 0.444 nan 8.250 nan 0.000 0.462 208 E N -0.354 119.818 120.200 -0.046 0.000 2.107 208 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 208 E C 1.908 178.323 176.600 -0.308 0.000 0.982 208 E CA 1.294 57.593 56.400 -0.167 0.000 0.809 208 E CB -0.240 29.338 29.700 -0.203 0.000 0.756 208 E HN 0.531 nan 8.360 nan 0.000 0.459 209 H N -0.955 117.940 119.070 -0.293 0.000 2.535 209 H HA -0.006 4.550 4.556 0.000 0.000 0.273 209 H C 1.679 176.800 175.328 -0.346 0.000 0.983 209 H CA 1.008 56.761 56.048 -0.493 0.000 1.238 209 H CB 0.490 29.504 29.762 -1.248 0.000 1.412 209 H HN 0.034 nan 8.280 nan 0.000 0.562 210 V N -2.584 117.253 119.914 -0.128 0.000 3.427 210 V HA 0.153 4.273 4.120 -0.000 0.000 0.305 210 V C 1.557 177.618 176.094 -0.056 0.000 1.412 210 V CA -0.253 62.006 62.300 -0.067 0.000 1.086 210 V CB 0.401 32.215 31.823 -0.014 0.000 0.964 210 V HN 0.112 nan 8.190 nan 0.000 0.439 211 K N 1.247 121.601 120.400 -0.077 0.000 2.032 211 K HA -0.180 4.140 4.320 -0.000 0.000 0.218 211 K C 0.545 177.114 176.600 -0.053 0.000 1.054 211 K CA 2.158 58.408 56.287 -0.062 0.000 0.941 211 K CB -0.196 32.255 32.500 -0.082 0.000 0.720 211 K HN 0.540 nan 8.250 nan 0.000 0.449 212 D N 0.496 120.858 120.400 -0.065 0.000 3.010 212 D HA 0.194 4.834 4.640 -0.000 0.000 0.347 212 D C -0.287 175.980 176.300 -0.054 0.000 1.340 212 D CA -0.065 53.901 54.000 -0.056 0.000 0.858 212 D CB 0.135 40.899 40.800 -0.061 0.000 1.111 212 D HN 0.210 nan 8.370 nan 0.000 0.482 213 I N -3.318 117.227 120.570 -0.042 0.000 2.863 213 I HA 0.453 4.623 4.170 -0.000 0.000 0.311 213 I C 0.605 176.711 176.117 -0.019 0.000 1.026 213 I CA -0.751 60.531 61.300 -0.030 0.000 1.077 213 I CB 1.841 39.832 38.000 -0.015 0.000 1.262 213 I HN -0.349 nan 8.210 nan 0.000 0.461 214 D N 2.175 122.572 120.400 -0.005 0.000 2.290 214 D HA 0.288 4.928 4.640 -0.000 0.000 0.224 214 D C 0.307 176.687 176.300 0.133 0.000 0.967 214 D CA 1.555 55.572 54.000 0.028 0.000 0.893 214 D CB 0.608 41.389 40.800 -0.031 0.000 1.037 214 D HN 0.396 nan 8.370 nan 0.000 0.477 215 I N 0.637 121.272 120.570 0.108 0.000 2.447 215 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 215 I C -0.827 175.290 176.117 -0.001 0.000 1.023 215 I CA -0.614 60.733 61.300 0.078 0.000 1.083 215 I CB 2.927 40.987 38.000 0.100 0.000 1.245 215 I HN -0.045 nan 8.210 nan 0.000 0.434 216 C N 8.270 127.564 119.300 -0.010 0.000 2.281 216 C HA 0.637 5.097 4.460 -0.000 0.000 0.323 216 C C -0.131 174.826 174.990 -0.055 0.000 1.270 216 C CA -0.488 58.515 59.018 -0.026 0.000 1.559 216 C CB -0.717 27.022 27.740 -0.002 0.000 2.239 216 C HN 0.649 nan 8.230 nan 0.000 0.488 217 I N 6.031 126.542 120.570 -0.097 0.000 2.339 217 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 217 I C -0.095 175.984 176.117 -0.064 0.000 0.994 217 I CA 0.002 61.238 61.300 -0.107 0.000 1.191 217 I CB 1.057 38.930 38.000 -0.211 0.000 1.343 217 I HN 0.682 nan 8.210 nan 0.000 0.458 218 N N 3.370 122.049 118.700 -0.034 0.000 2.430 218 N HA 0.333 5.073 4.740 -0.000 0.000 0.292 218 N C 0.032 175.535 175.510 -0.013 0.000 1.051 218 N CA -0.189 52.848 53.050 -0.022 0.000 0.917 218 N CB 1.729 40.208 38.487 -0.014 0.000 1.164 218 N HN 0.498 nan 8.380 nan 0.000 0.484 219 T N 2.454 116.994 114.554 -0.023 0.000 3.043 219 T HA 0.367 4.717 4.350 -0.000 0.000 0.272 219 T C -0.040 174.654 174.700 -0.011 0.000 0.990 219 T CA -0.167 61.923 62.100 -0.017 0.000 0.897 219 T CB -0.138 68.707 68.868 -0.039 0.000 1.111 219 T HN 0.452 nan 8.240 nan 0.000 0.529 220 I N 3.295 123.858 120.570 -0.011 0.000 2.315 220 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 220 I C -2.184 173.939 176.117 0.011 0.000 1.006 220 I CA -2.574 58.721 61.300 -0.008 0.000 1.265 220 I CB 1.809 39.795 38.000 -0.023 0.000 1.387 220 I HN -0.144 nan 8.210 nan 0.000 0.475 221 P HA 0.096 nan 4.420 nan 0.000 0.225 221 P C -0.302 177.014 177.300 0.027 0.000 1.768 221 P CA 0.267 63.384 63.100 0.029 0.000 0.943 221 P CB 0.079 31.797 31.700 0.029 0.000 1.936 225 L N 4.061 125.262 121.223 -0.037 0.000 2.583 225 L HA 0.316 4.656 4.340 -0.000 0.000 0.239 225 L C 0.268 177.100 176.870 -0.063 0.000 1.347 225 L CA 0.013 54.824 54.840 -0.049 0.000 1.246 225 L CB -1.922 40.083 42.059 -0.089 0.000 1.496 225 L HN 0.435 nan 8.230 nan 0.000 0.413 226 N N -1.004 117.667 118.700 -0.049 0.000 2.379 226 N HA 0.003 4.743 4.740 -0.000 0.000 0.260 226 N C 0.978 176.423 175.510 -0.108 0.000 1.254 226 N CA -0.259 52.748 53.050 -0.070 0.000 0.958 226 N CB 0.262 38.712 38.487 -0.061 0.000 1.208 226 N HN 0.339 nan 8.380 nan 0.000 0.532 227 Q N -0.584 119.091 119.800 -0.209 0.000 2.133 227 Q HA -0.255 4.085 4.340 -0.000 0.000 0.208 227 Q C 0.959 176.744 176.000 -0.359 0.000 0.991 227 Q CA 2.860 58.367 55.803 -0.493 0.000 0.867 227 Q CB -0.694 27.669 28.738 -0.625 0.000 0.911 227 Q HN 0.767 nan 8.270 nan 0.000 0.417 228 T N 0.308 114.744 114.554 -0.197 0.000 2.674 228 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 228 T C 1.943 176.613 174.700 -0.050 0.000 1.039 228 T CA 1.504 63.537 62.100 -0.111 0.000 1.150 228 T CB -0.534 68.292 68.868 -0.070 0.000 0.864 228 T HN 0.176 nan 8.240 nan 0.000 0.427 229 V N 1.876 121.771 119.914 -0.032 0.000 2.252 229 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 229 V C 2.567 178.676 176.094 0.024 0.000 1.056 229 V CA 1.669 63.970 62.300 0.001 0.000 1.022 229 V CB -0.843 30.985 31.823 0.007 0.000 0.641 229 V HN 0.428 nan 8.190 nan 0.000 0.445 230 L N 0.595 121.844 121.223 0.043 0.000 2.261 230 L HA -0.164 4.176 4.340 -0.000 0.000 0.216 230 L C 2.624 179.617 176.870 0.205 0.000 1.114 230 L CA 1.669 56.588 54.840 0.131 0.000 0.777 230 L CB -0.559 41.651 42.059 0.251 0.000 0.910 230 L HN 0.535 nan 8.230 nan 0.000 0.440 231 S N -1.567 114.244 115.700 0.186 0.000 2.453 231 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 231 S C 1.250 175.905 174.600 0.093 0.000 1.005 231 S CA 0.371 58.689 58.200 0.197 0.000 0.949 231 S CB 0.083 63.346 63.200 0.106 0.000 0.774 231 S HN 0.314 nan 8.310 nan 0.000 0.510 235 P HA 0.187 nan 4.420 nan 0.000 0.244 235 P C 0.713 178.025 177.300 0.019 0.000 1.211 235 P CA 0.481 63.582 63.100 0.002 0.000 0.760 235 P CB -0.022 31.676 31.700 -0.003 0.000 0.961 236 K N -1.219 119.189 120.400 0.014 0.000 2.365 236 K HA 0.025 4.345 4.320 -0.000 0.000 0.199 236 K C 0.493 177.121 176.600 0.046 0.000 1.045 236 K CA 0.712 57.013 56.287 0.024 0.000 0.962 236 K CB -0.246 32.247 32.500 -0.012 0.000 0.759 236 K HN 0.148 nan 8.250 nan 0.000 0.469 237 T N 1.454 116.028 114.554 0.035 0.000 2.806 237 T HA 0.304 4.654 4.350 -0.000 0.000 0.290 237 T C -0.655 174.078 174.700 0.055 0.000 0.966 237 T CA -0.582 61.544 62.100 0.043 0.000 1.060 237 T CB 1.151 70.030 68.868 0.017 0.000 0.927 237 T HN -0.031 nan 8.240 nan 0.000 0.485 238 L N 4.699 125.968 121.223 0.077 0.000 2.296 238 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 238 L C -1.014 175.873 176.870 0.028 0.000 1.023 238 L CA -0.417 54.458 54.840 0.059 0.000 0.812 238 L CB 0.501 42.615 42.059 0.091 0.000 1.223 238 L HN 0.609 nan 8.230 nan 0.000 0.421 239 I N 5.920 126.494 120.570 0.007 0.000 2.336 239 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 239 I C -0.993 175.128 176.117 0.006 0.000 0.991 239 I CA -0.532 60.763 61.300 -0.009 0.000 1.227 239 I CB 1.445 39.420 38.000 -0.043 0.000 1.366 239 I HN 0.415 nan 8.210 nan 0.000 0.466 240 L N 6.576 127.800 121.223 0.002 0.000 2.295 240 L HA 0.369 4.709 4.340 -0.000 0.000 0.281 240 L C -0.366 176.523 176.870 0.032 0.000 1.018 240 L CA -0.278 54.574 54.840 0.020 0.000 0.841 240 L CB 0.902 42.965 42.059 0.006 0.000 1.218 240 L HN 0.419 nan 8.230 nan 0.000 0.424 241 D N 3.696 124.148 120.400 0.087 0.000 2.412 241 D HA 0.246 4.886 4.640 -0.000 0.000 0.224 241 D C 0.761 177.124 176.300 0.105 0.000 1.093 241 D CA -0.187 53.877 54.000 0.107 0.000 0.850 241 D CB 1.088 42.019 40.800 0.217 0.000 1.046 241 D HN 0.424 nan 8.370 nan 0.000 0.507 242 L N 2.037 123.300 121.223 0.066 0.000 2.567 242 L HA 0.266 4.606 4.340 -0.000 0.000 0.225 242 L C 1.307 178.215 176.870 0.064 0.000 1.119 242 L CA -0.165 54.712 54.840 0.061 0.000 0.871 242 L CB -0.067 42.018 42.059 0.044 0.000 1.036 242 L HN 0.309 nan 8.230 nan 0.000 0.459 243 A N -0.023 122.838 122.820 0.068 0.000 2.425 243 A HA 0.294 4.614 4.320 -0.000 0.000 0.242 243 A C 0.737 178.365 177.584 0.074 0.000 1.077 243 A CA -0.071 52.005 52.037 0.064 0.000 0.781 243 A CB 0.308 19.345 19.000 0.061 0.000 1.020 243 A HN 0.141 nan 8.150 nan 0.000 0.494 244 S N 0.764 116.503 115.700 0.066 0.000 2.572 244 S HA 0.122 4.592 4.470 -0.000 0.000 0.267 244 S C 0.664 175.299 174.600 0.058 0.000 1.361 244 S CA -0.458 57.779 58.200 0.062 0.000 1.009 244 S CB 0.136 63.372 63.200 0.061 0.000 0.888 244 S HN 0.618 nan 8.310 nan 0.000 0.553 245 R N 2.151 122.676 120.500 0.040 0.000 2.494 245 R HA 0.022 4.362 4.340 -0.000 0.000 0.291 245 R C -1.818 174.508 176.300 0.043 0.000 0.953 245 R CA -0.564 55.553 56.100 0.030 0.000 1.098 245 R CB -0.725 29.580 30.300 0.008 0.000 0.911 245 R HN 0.477 nan 8.270 nan 0.000 0.407 246 P HA 0.202 nan 4.420 nan 0.000 0.259 246 P C 0.380 177.785 177.300 0.175 0.000 1.530 246 P CA 0.049 63.194 63.100 0.076 0.000 1.022 246 P CB 0.761 32.510 31.700 0.081 0.000 1.514 247 G N 0.091 108.992 108.800 0.168 0.000 2.512 247 G HA2 0.050 4.010 3.960 -0.000 0.000 0.210 247 G HA3 0.050 4.010 3.960 -0.000 0.000 0.210 247 G C 0.233 175.233 174.900 0.167 0.000 1.295 247 G CA -0.388 44.862 45.100 0.249 0.000 0.934 247 G HN 0.397 nan 8.290 nan 0.000 0.554 248 G N -0.906 107.967 108.800 0.122 0.000 4.165 248 G HA2 0.595 4.555 3.960 -0.000 0.000 0.287 248 G HA3 0.595 4.555 3.960 -0.000 0.000 0.287 248 G C 0.060 174.927 174.900 -0.056 0.000 1.019 248 G CA 1.384 46.502 45.100 0.030 0.000 0.806 248 G HN 1.157 nan 8.290 nan 0.000 0.447 249 T N -0.027 114.436 114.554 -0.153 0.000 2.907 249 T HA 0.363 4.713 4.350 -0.000 0.000 0.292 249 T C -1.546 172.948 174.700 -0.343 0.000 1.043 249 T CA -0.550 61.303 62.100 -0.411 0.000 1.003 249 T CB 2.563 70.841 68.868 -0.983 0.000 1.084 249 T HN -0.053 nan 8.240 nan 0.000 0.483 250 D N 1.186 121.449 120.400 -0.229 0.000 2.422 250 D HA 0.226 4.866 4.640 -0.000 0.000 0.227 250 D C 0.234 176.481 176.300 -0.089 0.000 1.190 250 D CA -0.473 53.487 54.000 -0.066 0.000 0.905 250 D CB 0.026 40.831 40.800 0.008 0.000 1.034 250 D HN 0.365 nan 8.370 nan 0.000 0.507 251 F N 2.635 122.623 119.950 0.062 0.000 2.163 251 F HA -0.111 4.416 4.527 0.000 0.000 0.297 251 F C 2.404 178.235 175.800 0.051 0.000 1.094 251 F CA 0.692 58.721 58.000 0.047 0.000 1.290 251 F CB -0.010 39.006 39.000 0.027 0.000 1.017 251 F HN 0.278 nan 8.300 nan 0.000 0.483 252 K N -0.360 120.184 120.400 0.239 0.000 2.074 252 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 252 K C 1.998 178.679 176.600 0.134 0.000 1.048 252 K CA 1.978 58.359 56.287 0.157 0.000 0.926 252 K CB -1.230 31.353 32.500 0.139 0.000 0.713 252 K HN 0.318 nan 8.250 nan 0.000 0.444 253 Y N 1.887 122.205 120.300 0.031 0.000 2.133 253 Y HA -0.159 4.391 4.550 -0.000 0.000 0.287 253 Y C 2.602 178.502 175.900 -0.001 0.000 1.134 253 Y CA 1.316 59.420 58.100 0.007 0.000 1.133 253 Y CB -0.556 37.898 38.460 -0.010 0.000 0.987 253 Y HN 0.117 nan 8.280 nan 0.000 0.502 254 A N 0.291 123.128 122.820 0.029 0.000 1.896 254 A HA -0.358 3.962 4.320 -0.000 0.000 0.220 254 A C 2.081 179.618 177.584 -0.078 0.000 1.206 254 A CA 2.272 54.280 52.037 -0.048 0.000 0.647 254 A CB -1.169 17.810 19.000 -0.036 0.000 0.828 254 A HN 0.568 nan 8.150 nan 0.000 0.455 255 E N 0.002 120.193 120.200 -0.014 0.000 2.072 255 E HA -0.274 4.076 4.350 -0.000 0.000 0.218 255 E C 1.930 178.482 176.600 -0.079 0.000 1.051 255 E CA 2.434 58.826 56.400 -0.014 0.000 0.880 255 E CB -0.352 29.365 29.700 0.029 0.000 0.783 255 E HN 0.632 nan 8.360 nan 0.000 0.473 256 K N -0.692 119.624 120.400 -0.139 0.000 2.074 256 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 256 K C 2.145 178.616 176.600 -0.214 0.000 1.048 256 K CA 1.609 57.791 56.287 -0.176 0.000 0.926 256 K CB -0.095 32.268 32.500 -0.228 0.000 0.713 256 K HN 0.226 nan 8.250 nan 0.000 0.444 257 Q N -0.854 118.754 119.800 -0.321 0.000 2.488 257 Q HA 0.004 4.344 4.340 -0.000 0.000 0.211 257 Q C 1.191 177.116 176.000 -0.126 0.000 0.967 257 Q CA 1.095 56.748 55.803 -0.250 0.000 0.926 257 Q CB 0.553 29.106 28.738 -0.308 0.000 0.992 257 Q HN 0.582 nan 8.270 nan 0.000 0.506 258 G N 1.258 110.000 108.800 -0.097 0.000 2.143 258 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.249 258 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.249 258 G C 0.125 175.009 174.900 -0.027 0.000 0.981 258 G CA -0.002 45.071 45.100 -0.046 0.000 0.665 258 G HN 0.355 nan 8.290 nan 0.000 0.528 259 I N 0.872 121.420 120.570 -0.038 0.000 2.452 259 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 259 I C 0.876 176.995 176.117 0.002 0.000 1.079 259 I CA -0.405 60.886 61.300 -0.015 0.000 1.387 259 I CB 1.053 39.039 38.000 -0.024 0.000 1.404 259 I HN 0.084 nan 8.210 nan 0.000 0.522 260 K N 6.367 126.776 120.400 0.015 0.000 2.363 260 K HA 0.426 4.746 4.320 -0.000 0.000 0.289 260 K C -0.616 175.995 176.600 0.018 0.000 1.063 260 K CA 0.019 56.316 56.287 0.017 0.000 0.967 260 K CB 0.393 32.901 32.500 0.014 0.000 0.987 260 K HN 0.672 nan 8.250 nan 0.000 0.473 261 A N 5.588 128.444 122.820 0.059 0.000 2.343 261 A HA 0.592 4.912 4.320 -0.000 0.000 0.316 261 A C -1.271 176.453 177.584 0.234 0.000 1.104 261 A CA -0.858 51.240 52.037 0.102 0.000 0.768 261 A CB 0.733 19.739 19.000 0.010 0.000 1.213 261 A HN 0.683 nan 8.150 nan 0.000 0.456 262 L N 2.820 124.155 121.223 0.186 0.000 2.346 262 L HA 0.498 4.838 4.340 -0.000 0.000 0.276 262 L C -0.680 176.301 176.870 0.185 0.000 1.006 262 L CA -0.562 54.350 54.840 0.120 0.000 0.817 262 L CB 1.843 43.879 42.059 -0.038 0.000 1.272 262 L HN 0.647 nan 8.230 nan 0.000 0.421 263 L N 2.751 124.009 121.223 0.059 0.000 2.307 263 L HA 0.631 4.971 4.340 -0.000 0.000 0.282 263 L C -0.009 176.866 176.870 0.007 0.000 1.051 263 L CA -0.325 54.525 54.840 0.017 0.000 0.804 263 L CB 1.676 43.614 42.059 -0.201 0.000 1.197 263 L HN 0.765 nan 8.230 nan 0.000 0.431 264 A N 5.765 128.607 122.820 0.038 0.000 2.893 264 A HA 0.576 4.896 4.320 -0.000 0.000 0.333 264 A C -2.517 175.094 177.584 0.044 0.000 1.152 264 A CA -1.130 50.930 52.037 0.038 0.000 0.782 264 A CB 0.037 19.069 19.000 0.053 0.000 1.108 264 A HN 0.435 nan 8.150 nan 0.000 0.469 265 P HA 0.399 nan 4.420 nan 0.000 0.271 265 P C 0.983 178.318 177.300 0.057 0.000 1.216 265 P CA 1.307 64.432 63.100 0.042 0.000 0.771 265 P CB 0.948 32.659 31.700 0.019 0.000 0.864 266 G N 2.106 110.957 108.800 0.085 0.000 2.246 266 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 266 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 266 G C 0.667 175.626 174.900 0.099 0.000 1.055 266 G CA -0.102 45.063 45.100 0.109 0.000 0.851 266 G HN 0.472 nan 8.290 nan 0.000 0.500 267 L N 0.523 121.799 121.223 0.090 0.000 2.013 267 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 267 L C 0.845 177.764 176.870 0.081 0.000 1.073 267 L CA 2.876 57.763 54.840 0.079 0.000 0.753 267 L CB -1.383 40.722 42.059 0.077 0.000 0.890 267 L HN 0.261 nan 8.230 nan 0.000 0.432 268 P HA -0.174 nan 4.420 nan 0.000 0.214 268 P C 1.633 178.989 177.300 0.093 0.000 1.169 268 P CA 2.006 65.156 63.100 0.085 0.000 0.908 268 P CB -0.359 31.394 31.700 0.089 0.000 0.791 269 G N -0.815 108.055 108.800 0.115 0.000 2.450 269 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 269 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 269 G C 1.497 176.444 174.900 0.079 0.000 1.130 269 G CA 0.733 45.895 45.100 0.105 0.000 0.760 269 G HN 0.254 nan 8.290 nan 0.000 0.557 270 I N -0.343 120.269 120.570 0.070 0.000 2.277 270 I HA -0.041 4.129 4.170 -0.000 0.000 0.243 270 I C 2.600 178.749 176.117 0.054 0.000 1.094 270 I CA 0.395 61.729 61.300 0.056 0.000 1.393 270 I CB -0.242 37.789 38.000 0.052 0.000 1.078 270 I HN 0.028 nan 8.210 nan 0.000 0.417 271 V N 0.474 120.422 119.914 0.057 0.000 2.788 271 V HA 0.124 4.244 4.120 -0.000 0.000 0.251 271 V C 0.906 177.028 176.094 0.046 0.000 1.068 271 V CA 1.265 63.595 62.300 0.050 0.000 1.090 271 V CB 0.273 32.127 31.823 0.052 0.000 0.710 271 V HN 0.482 nan 8.190 nan 0.000 0.467 272 A N -0.905 121.946 122.820 0.052 0.000 3.422 272 A HA 0.531 4.851 4.320 -0.000 0.000 0.271 272 A C -1.823 175.795 177.584 0.056 0.000 1.104 272 A CA -0.489 51.576 52.037 0.047 0.000 0.899 272 A CB 0.291 19.315 19.000 0.039 0.000 1.309 272 A HN 0.275 nan 8.150 nan 0.000 0.580 273 P HA -0.243 nan 4.420 nan 0.000 0.216 273 P C 1.761 179.104 177.300 0.070 0.000 1.157 273 P CA 1.352 64.500 63.100 0.080 0.000 0.880 273 P CB 0.279 32.035 31.700 0.093 0.000 0.791 274 K N -0.666 119.768 120.400 0.058 0.000 2.001 274 K HA -0.137 4.183 4.320 -0.000 0.000 0.214 274 K C 2.030 178.646 176.600 0.025 0.000 1.050 274 K CA 2.242 58.554 56.287 0.043 0.000 0.934 274 K CB -1.050 31.469 32.500 0.032 0.000 0.718 274 K HN 0.150 nan 8.250 nan 0.000 0.443 275 T N 0.930 115.497 114.554 0.020 0.000 2.788 275 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 275 T C 1.883 176.586 174.700 0.006 0.000 1.044 275 T CA 1.354 63.457 62.100 0.004 0.000 1.139 275 T CB -0.219 68.654 68.868 0.009 0.000 0.867 275 T HN 0.366 nan 8.240 nan 0.000 0.454 276 A N 1.479 124.320 122.820 0.034 0.000 1.877 276 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 276 A C 2.651 180.266 177.584 0.053 0.000 1.186 276 A CA 1.813 53.882 52.037 0.053 0.000 0.620 276 A CB -1.347 17.705 19.000 0.087 0.000 0.822 276 A HN 0.511 nan 8.150 nan 0.000 0.443 277 G N -1.393 107.439 108.800 0.054 0.000 2.443 277 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 277 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 277 G C 1.600 176.502 174.900 0.003 0.000 1.131 277 G CA 0.995 46.123 45.100 0.047 0.000 0.775 277 G HN 0.599 nan 8.290 nan 0.000 0.547 278 Q N -0.367 119.424 119.800 -0.016 0.000 2.046 278 Q HA 0.033 4.373 4.340 -0.000 0.000 0.200 278 Q C 2.548 178.489 176.000 -0.097 0.000 0.975 278 Q CA 0.886 56.656 55.803 -0.054 0.000 0.836 278 Q CB -0.170 28.534 28.738 -0.057 0.000 0.896 278 Q HN 0.541 nan 8.270 nan 0.000 0.428 279 I N 0.419 120.924 120.570 -0.108 0.000 2.163 279 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 279 I C 2.088 178.152 176.117 -0.088 0.000 1.085 279 I CA 1.171 62.370 61.300 -0.167 0.000 1.347 279 I CB -0.291 37.649 38.000 -0.100 0.000 1.044 279 I HN 0.251 nan 8.210 nan 0.000 0.408 280 L N 0.389 121.603 121.223 -0.016 0.000 1.989 280 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 280 L C 2.876 179.723 176.870 -0.039 0.000 1.071 280 L CA 1.622 56.472 54.840 0.018 0.000 0.749 280 L CB -0.901 41.199 42.059 0.068 0.000 0.890 280 L HN 0.272 nan 8.230 nan 0.000 0.431 281 A N 0.211 122.997 122.820 -0.058 0.000 1.892 281 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 281 A C 2.063 179.588 177.584 -0.098 0.000 1.188 281 A CA 2.243 54.228 52.037 -0.087 0.000 0.631 281 A CB -0.676 18.276 19.000 -0.080 0.000 0.822 281 A HN 0.475 nan 8.150 nan 0.000 0.447 282 N N -0.229 118.409 118.700 -0.104 0.000 2.244 282 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 282 N C 1.591 177.056 175.510 -0.074 0.000 1.016 282 N CA 1.477 54.465 53.050 -0.105 0.000 0.866 282 N CB -0.337 38.054 38.487 -0.160 0.000 0.980 282 N HN 0.315 nan 8.380 nan 0.000 0.430 283 V N 0.999 120.879 119.914 -0.058 0.000 2.446 283 V HA -0.036 4.084 4.120 -0.000 0.000 0.244 283 V C 2.365 178.422 176.094 -0.062 0.000 1.039 283 V CA 0.645 62.940 62.300 -0.009 0.000 1.045 283 V CB -0.447 31.409 31.823 0.055 0.000 0.681 283 V HN 0.148 nan 8.190 nan 0.000 0.459 284 L N 0.276 121.416 121.223 -0.138 0.000 2.021 284 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 284 L C 2.772 179.515 176.870 -0.210 0.000 1.074 284 L CA 2.174 56.837 54.840 -0.295 0.000 0.760 284 L CB -0.628 41.241 42.059 -0.316 0.000 0.889 284 L HN 0.414 nan 8.230 nan 0.000 0.433 285 S N -0.230 115.393 115.700 -0.129 0.000 2.353 285 S HA -0.277 4.193 4.470 -0.000 0.000 0.222 285 S C 2.125 176.694 174.600 -0.052 0.000 1.035 285 S CA 1.948 60.096 58.200 -0.088 0.000 1.025 285 S CB -0.223 62.935 63.200 -0.070 0.000 0.902 285 S HN 0.425 nan 8.310 nan 0.000 0.440 286 K N 0.313 120.694 120.400 -0.032 0.000 2.147 286 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 286 K C 2.080 178.693 176.600 0.021 0.000 1.049 286 K CA 1.312 57.600 56.287 0.001 0.000 0.936 286 K CB -0.284 32.226 32.500 0.017 0.000 0.722 286 K HN 0.449 nan 8.250 nan 0.000 0.446 287 L N 0.790 122.023 121.223 0.016 0.000 2.270 287 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 287 L C 2.231 179.163 176.870 0.104 0.000 1.104 287 L CA 0.317 55.207 54.840 0.083 0.000 0.804 287 L CB -0.044 42.100 42.059 0.140 0.000 0.937 287 L HN 0.156 nan 8.230 nan 0.000 0.450 288 L N -0.743 120.490 121.223 0.017 0.000 2.240 288 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 288 L C 2.729 179.632 176.870 0.056 0.000 1.106 288 L CA 0.731 55.597 54.840 0.044 0.000 0.793 288 L CB -0.441 41.598 42.059 -0.033 0.000 0.927 288 L HN 0.181 nan 8.230 nan 0.000 0.446 289 A N -0.196 122.644 122.820 0.033 0.000 1.969 289 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 289 A C 2.152 179.763 177.584 0.045 0.000 1.169 289 A CA 1.448 53.504 52.037 0.032 0.000 0.635 289 A CB -0.299 18.712 19.000 0.018 0.000 0.810 289 A HN 0.401 nan 8.150 nan 0.000 0.445 290 E N -0.248 119.988 120.200 0.060 0.000 2.077 290 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 290 E C 1.817 178.459 176.600 0.071 0.000 0.989 290 E CA 1.277 57.715 56.400 0.063 0.000 0.800 290 E CB -0.269 29.476 29.700 0.075 0.000 0.746 290 E HN 0.714 nan 8.360 nan 0.000 0.452 291 I N 0.916 121.547 120.570 0.102 0.000 2.163 291 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 291 I C 2.763 178.925 176.117 0.075 0.000 1.085 291 I CA 1.298 62.667 61.300 0.115 0.000 1.347 291 I CB -0.282 37.826 38.000 0.181 0.000 1.044 291 I HN 0.161 nan 8.210 nan 0.000 0.408 292 Q N 1.066 120.906 119.800 0.066 0.000 2.084 292 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 292 Q C 2.316 178.325 176.000 0.016 0.000 0.978 292 Q CA 1.791 57.617 55.803 0.039 0.000 0.844 292 Q CB -0.123 28.638 28.738 0.039 0.000 0.898 292 Q HN 0.551 nan 8.270 nan 0.000 0.426 293 A N 0.369 123.201 122.820 0.020 0.000 2.070 293 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 293 A C 1.743 179.327 177.584 0.001 0.000 1.159 293 A CA 1.571 53.615 52.037 0.011 0.000 0.656 293 A CB -0.336 18.674 19.000 0.016 0.000 0.800 293 A HN 0.544 nan 8.150 nan 0.000 0.453 294 E N -0.495 119.705 120.200 -0.001 0.000 2.307 294 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 294 E C -0.137 176.431 176.600 -0.054 0.000 0.975 294 E CA 0.449 56.839 56.400 -0.016 0.000 0.878 294 E CB 0.091 29.791 29.700 -0.001 0.000 0.845 294 E HN 0.675 nan 8.360 nan 0.000 0.488 295 E N 0.000 120.149 120.200 -0.085 0.000 2.725 295 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 295 E CA 0.000 56.288 56.400 -0.187 0.000 0.976 295 E CB 0.000 29.627 29.700 -0.121 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440