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 2ibx_1_A DATA FIRST_RESID 5 DATA SEQUENCE DQICIGYHAN NSTEQVDTIM EKNVTVTHAQ DILEKTHNGK LcDLDGVKPL DATA SEQUENCE ILRDcSVAGW LLGNPMcDEF INVPEWSYIV EKANPVNDLc YPGDFNDYEE DATA SEQUENCE LKHLLSRINH FEKIQIIPKS SWSSHEASLG VSSAcPYQGK SSFFRNVVWL DATA SEQUENCE IKKNSTYPTI KRSYNNTNQE DLLVLWGIHH PNDAAEQTKL YQNPTTYISV DATA SEQUENCE GTSTLNQRLV PRIATRSKVN GQSGRMEFFW TILKPNDAIN FESNGNFIAP DATA SEQUENCE EYAYKIVKKG DSTIMKSELE YGNcNTKcQT PMGAINSSMP FHNIHPLTIG DATA SEQUENCE EcPKYVKSNR LVLATGLRNS P 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.301 176.300 0.002 0.000 2.045 5 D CA 0.000 54.001 54.000 0.001 0.000 0.868 5 D CB 0.000 40.801 40.800 0.001 0.000 0.688 6 Q N 1.164 120.965 119.800 0.002 0.000 2.372 6 Q HA 0.736 5.075 4.340 -0.001 0.000 0.273 6 Q C -1.090 174.912 176.000 0.003 0.000 1.078 6 Q CA -0.863 54.941 55.803 0.002 0.000 0.806 6 Q CB 3.245 31.984 28.738 0.001 0.000 1.332 6 Q HN 0.513 nan 8.270 nan 0.000 0.435 7 I N 1.152 121.725 120.570 0.005 0.000 2.608 7 I HA 0.556 4.726 4.170 -0.001 0.000 0.295 7 I C -1.386 174.736 176.117 0.008 0.000 1.049 7 I CA -0.591 60.712 61.300 0.006 0.000 1.063 7 I CB 1.419 39.423 38.000 0.007 0.000 1.248 7 I HN 0.682 nan 8.210 nan 0.000 0.424 8 C N 6.956 126.262 119.300 0.010 0.000 2.698 8 C HA 0.582 5.041 4.460 -0.001 0.000 0.309 8 C C -0.589 174.413 174.990 0.020 0.000 1.186 8 C CA -0.756 58.269 59.018 0.012 0.000 1.474 8 C CB 1.413 29.156 27.740 0.005 0.000 2.020 8 C HN 0.390 nan 8.230 nan 0.000 0.474 9 I N 2.617 123.206 120.570 0.031 0.000 2.437 9 I HA 0.766 4.936 4.170 -0.001 0.000 0.298 9 I C 0.722 176.879 176.117 0.066 0.000 0.984 9 I CA 0.467 61.797 61.300 0.049 0.000 1.214 9 I CB 0.810 38.842 38.000 0.054 0.000 1.365 9 I HN 0.962 nan 8.210 nan 0.000 0.469 10 G N 5.051 113.902 108.800 0.085 0.000 2.706 10 G HA2 0.688 4.648 3.960 -0.001 0.000 0.307 10 G HA3 0.688 4.648 3.960 -0.001 0.000 0.307 10 G C -2.004 173.007 174.900 0.186 0.000 1.307 10 G CA -0.461 44.694 45.100 0.091 0.000 0.790 10 G HN 0.528 nan 8.290 nan 0.000 0.503 11 Y N -2.150 118.175 120.300 0.043 0.000 2.581 11 Y HA 0.725 5.274 4.550 -0.001 0.000 0.337 11 Y C -0.426 175.534 175.900 0.099 0.000 1.108 11 Y CA -1.536 56.606 58.100 0.069 0.000 1.033 11 Y CB 0.766 39.260 38.460 0.058 0.000 1.318 11 Y HN 0.807 nan 8.280 nan 0.000 0.459 12 H N 1.736 120.896 119.070 0.151 0.000 3.115 12 H HA 0.470 5.025 4.556 -0.000 0.000 0.324 12 H C -0.601 174.775 175.328 0.080 0.000 1.007 12 H CA 0.959 57.062 56.048 0.093 0.000 1.385 12 H CB 0.470 30.313 29.762 0.136 0.000 1.351 12 H HN 1.012 nan 8.280 nan 0.000 0.592 13 A N 4.289 126.815 122.820 -0.490 0.000 2.486 13 A HA 0.695 5.014 4.320 -0.001 0.000 0.289 13 A C -0.680 176.496 177.584 -0.681 0.000 1.176 13 A CA -0.165 51.593 52.037 -0.466 0.000 0.757 13 A CB 1.548 20.404 19.000 -0.240 0.000 1.337 13 A HN 1.043 nan 8.150 nan 0.000 0.423 14 N N -1.586 116.890 118.700 -0.373 0.000 3.395 14 N HA 0.112 4.852 4.740 -0.001 0.000 0.293 14 N C -0.861 174.566 175.510 -0.140 0.000 1.489 14 N CA 0.009 52.913 53.050 -0.243 0.000 0.871 14 N CB -0.054 38.309 38.487 -0.206 0.000 1.649 14 N HN 0.465 nan 8.380 nan 0.000 0.501 15 N N -1.168 117.478 118.700 -0.089 0.000 2.322 15 N HA 0.152 4.892 4.740 -0.001 0.000 0.194 15 N C -0.426 175.047 175.510 -0.062 0.000 1.126 15 N CA -0.211 52.800 53.050 -0.065 0.000 0.845 15 N CB 0.006 38.468 38.487 -0.041 0.000 0.976 15 N HN 0.481 nan 8.380 nan 0.000 0.475 16 S N -0.619 115.030 115.700 -0.086 0.000 2.573 16 S HA -0.038 4.431 4.470 -0.001 0.000 0.297 16 S C 0.877 175.442 174.600 -0.059 0.000 1.280 16 S CA 0.482 58.631 58.200 -0.085 0.000 1.061 16 S CB 0.215 63.332 63.200 -0.138 0.000 0.812 16 S HN 0.478 nan 8.310 nan 0.000 0.500 17 T N 3.159 117.688 114.554 -0.042 0.000 3.004 17 T HA 0.153 4.503 4.350 -0.001 0.000 0.266 17 T C -0.061 174.626 174.700 -0.023 0.000 0.986 17 T CA -0.283 61.800 62.100 -0.029 0.000 0.902 17 T CB -0.048 68.806 68.868 -0.023 0.000 1.118 17 T HN 0.623 nan 8.240 nan 0.000 0.522 18 E N 3.016 123.201 120.200 -0.024 0.000 2.829 18 E HA -0.055 4.295 4.350 -0.001 0.000 0.264 18 E C -0.144 176.449 176.600 -0.012 0.000 0.922 18 E CA 1.063 57.454 56.400 -0.016 0.000 0.960 18 E CB 0.271 29.960 29.700 -0.018 0.000 0.918 18 E HN 0.643 nan 8.360 nan 0.000 0.497 19 Q N 0.625 120.421 119.800 -0.007 0.000 2.375 19 Q HA 0.619 4.959 4.340 -0.001 0.000 0.271 19 Q C -0.343 175.655 176.000 -0.004 0.000 1.074 19 Q CA -0.952 54.848 55.803 -0.006 0.000 0.808 19 Q CB 2.252 30.985 28.738 -0.008 0.000 1.327 19 Q HN 0.364 nan 8.270 nan 0.000 0.441 20 V N -2.112 117.800 119.914 -0.003 0.000 2.960 20 V HA 0.599 4.718 4.120 -0.001 0.000 0.315 20 V C -1.024 175.064 176.094 -0.011 0.000 1.087 20 V CA -0.894 61.403 62.300 -0.006 0.000 0.982 20 V CB 2.251 34.074 31.823 0.000 0.000 1.039 20 V HN 0.653 nan 8.190 nan 0.000 0.437 21 D N 2.002 122.392 120.400 -0.017 0.000 2.193 21 D HA 0.687 5.327 4.640 -0.001 0.000 0.249 21 D C 0.367 176.656 176.300 -0.018 0.000 1.034 21 D CA 0.175 54.163 54.000 -0.019 0.000 0.902 21 D CB 2.104 42.889 40.800 -0.026 0.000 1.182 21 D HN 1.073 nan 8.370 nan 0.000 0.436 22 T N -2.280 112.263 114.554 -0.017 0.000 2.762 22 T HA 0.421 4.770 4.350 -0.001 0.000 0.272 22 T C 1.465 176.154 174.700 -0.019 0.000 0.982 22 T CA -0.711 61.378 62.100 -0.017 0.000 1.013 22 T CB 0.609 69.469 68.868 -0.014 0.000 1.309 22 T HN 0.123 nan 8.240 nan 0.000 0.572 23 I N -0.222 120.337 120.570 -0.018 0.000 2.333 23 I HA 0.028 4.198 4.170 -0.001 0.000 0.246 23 I C 2.338 178.446 176.117 -0.015 0.000 1.106 23 I CA 1.378 62.667 61.300 -0.018 0.000 1.411 23 I CB -0.818 37.172 38.000 -0.017 0.000 1.082 23 I HN 0.602 nan 8.210 nan 0.000 0.420 24 M N -0.395 119.197 119.600 -0.014 0.000 2.509 24 M HA 0.095 4.575 4.480 -0.001 0.000 0.250 24 M C 0.338 176.631 176.300 -0.012 0.000 1.132 24 M CA 0.598 55.890 55.300 -0.012 0.000 1.080 24 M CB 0.401 32.995 32.600 -0.011 0.000 1.408 24 M HN 0.117 nan 8.290 nan 0.000 0.484 25 E N 0.694 120.886 120.200 -0.012 0.000 2.304 25 E HA 0.316 4.666 4.350 -0.001 0.000 0.277 25 E C -1.252 175.341 176.600 -0.012 0.000 0.898 25 E CA -0.368 56.026 56.400 -0.011 0.000 0.764 25 E CB 2.143 31.837 29.700 -0.010 0.000 1.216 25 E HN 0.028 nan 8.360 nan 0.000 0.419 26 K N 2.171 122.563 120.400 -0.012 0.000 2.095 26 K HA 0.356 4.675 4.320 -0.001 0.000 0.252 26 K C -0.472 176.121 176.600 -0.011 0.000 0.977 26 K CA -0.836 55.443 56.287 -0.014 0.000 0.900 26 K CB 0.764 33.255 32.500 -0.015 0.000 1.060 26 K HN 0.512 nan 8.250 nan 0.000 0.449 27 N N 0.345 119.038 118.700 -0.012 0.000 2.667 27 N HA -0.159 4.580 4.740 -0.001 0.000 0.263 27 N C -1.216 174.289 175.510 -0.008 0.000 1.038 27 N CA 0.407 53.451 53.050 -0.010 0.000 0.749 27 N CB -1.127 37.354 38.487 -0.010 0.000 0.892 27 N HN 0.188 nan 8.380 nan 0.000 0.546 28 V N 1.037 120.947 119.914 -0.007 0.000 2.407 28 V HA 0.247 4.366 4.120 -0.001 0.000 0.278 28 V C 0.850 176.942 176.094 -0.003 0.000 1.037 28 V CA -0.471 61.826 62.300 -0.004 0.000 0.900 28 V CB 1.825 33.645 31.823 -0.004 0.000 0.983 28 V HN 0.304 nan 8.190 nan 0.000 0.459 29 T N 5.289 119.841 114.554 -0.003 0.000 2.814 29 T HA 0.428 4.777 4.350 -0.001 0.000 0.297 29 T C -0.063 174.636 174.700 -0.001 0.000 0.956 29 T CA -0.248 61.848 62.100 -0.006 0.000 1.123 29 T CB 0.941 69.802 68.868 -0.011 0.000 0.902 29 T HN 0.681 nan 8.240 nan 0.000 0.528 30 V N 0.840 120.753 119.914 -0.003 0.000 2.715 30 V HA 0.565 4.685 4.120 -0.001 0.000 0.310 30 V C 1.343 177.419 176.094 -0.030 0.000 1.054 30 V CA -0.708 61.598 62.300 0.009 0.000 0.928 30 V CB 1.218 33.061 31.823 0.033 0.000 1.007 30 V HN 0.899 nan 8.190 nan 0.000 0.437 31 T N -0.432 114.103 114.554 -0.031 0.000 2.996 31 T HA -0.032 4.318 4.350 -0.001 0.000 0.271 31 T C 0.396 174.776 174.700 -0.534 0.000 1.126 31 T CA 1.713 63.696 62.100 -0.195 0.000 1.103 31 T CB -0.802 68.062 68.868 -0.007 0.000 0.870 31 T HN 1.018 nan 8.240 nan 0.000 0.528 32 H N -0.572 118.534 119.070 0.060 0.000 3.174 32 H HA 0.618 5.174 4.556 -0.000 0.000 0.307 32 H C -0.702 174.646 175.328 0.034 0.000 1.116 32 H CA -0.298 55.780 56.048 0.050 0.000 1.489 32 H CB 1.040 30.836 29.762 0.057 0.000 2.104 32 H HN 0.414 nan 8.280 nan 0.000 0.414 33 A N 2.577 125.474 122.820 0.128 0.000 2.423 33 A HA 0.721 5.041 4.320 -0.001 0.000 0.304 33 A C -1.135 176.493 177.584 0.073 0.000 1.104 33 A CA -0.795 51.288 52.037 0.078 0.000 0.757 33 A CB 2.200 21.226 19.000 0.043 0.000 1.313 33 A HN 0.592 nan 8.150 nan 0.000 0.423 34 Q N 1.090 120.924 119.800 0.056 0.000 2.303 34 Q HA 0.349 4.688 4.340 -0.001 0.000 0.267 34 Q C -1.667 174.361 176.000 0.046 0.000 1.011 34 Q CA -0.553 55.282 55.803 0.052 0.000 0.740 34 Q CB 1.376 30.145 28.738 0.052 0.000 1.250 34 Q HN 0.765 nan 8.270 nan 0.000 0.458 35 D N 4.530 124.956 120.400 0.044 0.000 2.336 35 D HA 0.090 4.730 4.640 -0.001 0.000 0.249 35 D C 0.589 176.925 176.300 0.060 0.000 1.213 35 D CA -0.271 53.753 54.000 0.040 0.000 0.870 35 D CB 0.558 41.378 40.800 0.034 0.000 1.076 35 D HN 0.679 nan 8.370 nan 0.000 0.483 36 I N 1.300 121.916 120.570 0.075 0.000 3.904 36 I HA 0.325 4.495 4.170 -0.001 0.000 0.333 36 I C -0.347 175.884 176.117 0.190 0.000 1.361 36 I CA -0.597 60.786 61.300 0.139 0.000 1.116 36 I CB 0.038 38.156 38.000 0.197 0.000 1.028 36 I HN 0.165 nan 8.210 nan 0.000 0.398 37 L N 1.443 122.736 121.223 0.116 0.000 2.356 37 L HA 0.576 4.915 4.340 -0.001 0.000 0.277 37 L C -0.352 176.589 176.870 0.119 0.000 0.996 37 L CA -0.433 54.483 54.840 0.127 0.000 0.822 37 L CB 1.692 43.767 42.059 0.025 0.000 1.256 37 L HN 0.051 nan 8.230 nan 0.000 0.413 38 E N 3.532 123.833 120.200 0.168 0.000 2.223 38 E HA 0.234 4.584 4.350 -0.001 0.000 0.282 38 E C -0.205 176.495 176.600 0.167 0.000 1.046 38 E CA 0.188 56.683 56.400 0.158 0.000 0.857 38 E CB 0.747 30.558 29.700 0.186 0.000 1.055 38 E HN 0.605 nan 8.360 nan 0.000 0.409 39 K N 2.007 122.481 120.400 0.123 0.000 2.402 39 K HA 0.222 4.542 4.320 -0.001 0.000 0.204 39 K C -0.185 176.493 176.600 0.131 0.000 1.056 39 K CA -0.262 56.101 56.287 0.127 0.000 1.069 39 K CB 0.774 33.322 32.500 0.080 0.000 0.888 39 K HN 0.255 nan 8.250 nan 0.000 0.546 40 T N 2.238 116.853 114.554 0.102 0.000 2.859 40 T HA 0.315 4.664 4.350 -0.001 0.000 0.281 40 T C -0.753 174.002 174.700 0.092 0.000 1.005 40 T CA -0.646 61.476 62.100 0.038 0.000 1.025 40 T CB 0.982 69.847 68.868 -0.005 0.000 0.977 40 T HN 0.421 nan 8.240 nan 0.000 0.458 41 H N 0.314 119.398 119.070 0.023 0.000 2.906 41 H HA 0.606 5.162 4.556 -0.001 0.000 0.337 41 H C 0.609 175.932 175.328 -0.009 0.000 1.257 41 H CA -1.075 54.974 56.048 0.000 0.000 1.192 41 H CB 0.645 30.406 29.762 -0.002 0.000 1.912 41 H HN 0.360 nan 8.280 nan 0.000 0.573 42 N N -0.697 118.050 118.700 0.077 0.000 2.280 42 N HA 0.109 4.848 4.740 -0.001 0.000 0.192 42 N C 1.131 176.664 175.510 0.039 0.000 1.109 42 N CA 0.328 53.378 53.050 0.001 0.000 0.855 42 N CB 0.264 38.752 38.487 0.001 0.000 0.974 42 N HN 1.157 nan 8.380 nan 0.000 0.482 43 G N 0.028 108.968 108.800 0.233 0.000 2.155 43 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.257 43 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.257 43 G C -0.317 174.627 174.900 0.074 0.000 0.983 43 G CA 0.716 45.933 45.100 0.194 0.000 0.676 43 G HN 0.542 nan 8.290 nan 0.000 0.528 44 K N -0.798 119.624 120.400 0.036 0.000 2.328 44 K HA 0.740 5.059 4.320 -0.001 0.000 0.246 44 K C -0.269 176.308 176.600 -0.037 0.000 0.955 44 K CA -1.066 55.203 56.287 -0.029 0.000 0.817 44 K CB 1.740 34.198 32.500 -0.070 0.000 1.208 44 K HN 0.059 nan 8.250 nan 0.000 0.432 45 L N 1.576 122.766 121.223 -0.055 0.000 2.292 45 L HA 0.419 4.758 4.340 -0.001 0.000 0.284 45 L C -0.628 176.185 176.870 -0.094 0.000 1.065 45 L CA -0.411 54.433 54.840 0.007 0.000 0.806 45 L CB 1.039 43.162 42.059 0.108 0.000 1.175 45 L HN 0.624 nan 8.230 nan 0.000 0.431 46 c N 0.668 119.290 118.600 0.037 0.000 2.971 46 c HA 0.405 4.974 4.570 -0.001 0.000 0.310 46 c C -0.019 174.170 174.090 0.166 0.000 1.285 46 c CA -1.124 55.202 56.329 -0.006 0.000 1.593 46 c CB 1.858 44.366 42.510 -0.003 0.000 2.076 46 c HN 0.788 nan 8.230 nan 0.000 0.472 47 D N 0.262 120.756 120.400 0.157 0.000 2.370 47 D HA 0.285 4.925 4.640 -0.001 0.000 0.235 47 D C -0.529 175.865 176.300 0.158 0.000 1.228 47 D CA 0.452 54.549 54.000 0.162 0.000 0.884 47 D CB 0.317 41.190 40.800 0.121 0.000 1.201 47 D HN 0.398 nan 8.370 nan 0.000 0.456 48 L N 2.128 123.441 121.223 0.150 0.000 2.433 48 L HA 0.262 4.602 4.340 -0.001 0.000 0.256 48 L C -1.230 175.680 176.870 0.067 0.000 1.063 48 L CA -0.336 54.582 54.840 0.131 0.000 0.922 48 L CB 0.402 42.589 42.059 0.212 0.000 1.238 48 L HN 0.340 nan 8.230 nan 0.000 0.466 49 D N 3.627 124.053 120.400 0.043 0.000 2.767 49 D HA -0.140 4.500 4.640 -0.001 0.000 0.239 49 D C 0.953 177.265 176.300 0.019 0.000 1.103 49 D CA 1.477 55.489 54.000 0.022 0.000 0.710 49 D CB -1.267 39.539 40.800 0.011 0.000 1.084 49 D HN 1.064 nan 8.370 nan 0.000 0.435 50 G N -0.931 107.887 108.800 0.029 0.000 2.356 50 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.296 50 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.296 50 G C 0.226 175.138 174.900 0.020 0.000 1.022 50 G CA 0.358 45.475 45.100 0.028 0.000 0.961 50 G HN 0.865 nan 8.290 nan 0.000 0.510 51 V N 0.639 120.570 119.914 0.029 0.000 2.380 51 V HA 0.276 4.396 4.120 -0.001 0.000 0.268 51 V C 0.666 176.766 176.094 0.011 0.000 1.008 51 V CA -0.774 61.531 62.300 0.007 0.000 0.823 51 V CB 1.315 33.131 31.823 -0.012 0.000 1.053 51 V HN 0.584 nan 8.190 nan 0.000 0.446 52 K N 6.255 126.656 120.400 0.001 0.000 2.561 52 K HA 0.083 4.403 4.320 -0.001 0.000 0.280 52 K C -2.183 174.344 176.600 -0.121 0.000 0.975 52 K CA -0.591 55.680 56.287 -0.027 0.000 1.024 52 K CB 0.708 33.150 32.500 -0.098 0.000 0.883 52 K HN 0.358 nan 8.250 nan 0.000 0.496 53 P HA -0.007 nan 4.420 nan 0.000 0.278 53 P C -0.744 176.355 177.300 -0.336 0.000 1.238 53 P CA -0.621 62.181 63.100 -0.498 0.000 0.794 53 P CB 0.651 31.709 31.700 -1.071 0.000 0.955 54 L N 4.263 125.251 121.223 -0.392 0.000 2.623 54 L HA 0.109 4.449 4.340 -0.001 0.000 0.281 54 L C 0.049 176.636 176.870 -0.472 0.000 1.150 54 L CA 0.242 54.765 54.840 -0.527 0.000 0.965 54 L CB -1.571 39.860 42.059 -1.047 0.000 1.303 54 L HN 0.230 nan 8.230 nan 0.000 0.467 55 I N 6.754 127.156 120.570 -0.280 0.000 2.268 55 I HA 0.030 4.200 4.170 -0.001 0.000 0.290 55 I C 1.115 177.137 176.117 -0.159 0.000 1.125 55 I CA -0.347 60.844 61.300 -0.181 0.000 1.236 55 I CB 0.513 38.482 38.000 -0.052 0.000 1.469 55 I HN 0.578 nan 8.210 nan 0.000 0.512 56 L N 5.501 126.477 121.223 -0.412 0.000 2.721 56 L HA -0.110 4.230 4.340 -0.001 0.000 0.241 56 L C 1.724 178.468 176.870 -0.210 0.000 1.168 56 L CA 0.507 54.945 54.840 -0.670 0.000 0.866 56 L CB -0.819 40.834 42.059 -0.677 0.000 0.996 56 L HN 0.708 nan 8.230 nan 0.000 0.451 57 R N 0.138 120.631 120.500 -0.011 0.000 3.574 57 R HA -0.313 4.026 4.340 -0.001 0.000 0.550 57 R C 0.839 177.153 176.300 0.023 0.000 0.241 57 R CA 2.202 58.334 56.100 0.054 0.000 1.680 57 R CB -0.959 29.425 30.300 0.140 0.000 0.852 57 R HN 0.291 nan 8.270 nan 0.000 0.613 58 D N -0.109 120.329 120.400 0.064 0.000 2.340 58 D HA 0.128 4.768 4.640 -0.001 0.000 0.220 58 D C -0.053 176.271 176.300 0.039 0.000 1.039 58 D CA 0.452 54.478 54.000 0.045 0.000 0.866 58 D CB -0.132 40.701 40.800 0.056 0.000 0.913 58 D HN 0.174 nan 8.370 nan 0.000 0.523 59 c N 1.716 120.326 118.600 0.017 0.000 2.330 59 c HA 0.441 5.010 4.570 -0.001 0.000 0.344 59 c C 1.009 175.047 174.090 -0.087 0.000 1.273 59 c CA -1.036 55.285 56.329 -0.012 0.000 1.879 59 c CB 0.448 42.967 42.510 0.015 0.000 2.376 59 c HN 0.254 nan 8.230 nan 0.000 0.534 60 S N 2.709 118.400 115.700 -0.015 0.000 2.601 60 S HA 0.280 4.749 4.470 -0.001 0.000 0.271 60 S C 0.994 175.619 174.600 0.042 0.000 1.305 60 S CA -0.587 57.616 58.200 0.004 0.000 1.022 60 S CB 0.840 64.066 63.200 0.043 0.000 0.940 60 S HN 0.520 nan 8.310 nan 0.000 0.525 61 V N 2.419 122.376 119.914 0.071 0.000 2.282 61 V HA -0.265 3.855 4.120 -0.001 0.000 0.249 61 V C 2.976 179.137 176.094 0.113 0.000 1.057 61 V CA 2.600 64.976 62.300 0.125 0.000 1.032 61 V CB -1.811 30.009 31.823 -0.006 0.000 0.645 61 V HN 1.043 nan 8.190 nan 0.000 0.447 62 A N 0.461 123.353 122.820 0.120 0.000 1.865 62 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 62 A C 2.421 179.985 177.584 -0.033 0.000 1.191 62 A CA 2.116 54.135 52.037 -0.029 0.000 0.623 62 A CB -1.440 17.392 19.000 -0.280 0.000 0.826 62 A HN 0.589 nan 8.150 nan 0.000 0.444 63 G N -2.409 106.397 108.800 0.009 0.000 2.527 63 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.219 63 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.219 63 G C 1.221 176.207 174.900 0.143 0.000 1.117 63 G CA 1.204 46.347 45.100 0.070 0.000 0.759 63 G HN 0.783 nan 8.290 nan 0.000 0.556 64 W N 0.384 121.636 121.300 -0.081 0.000 2.630 64 W HA 0.305 4.965 4.660 -0.000 0.000 0.275 64 W C 1.915 178.422 176.519 -0.020 0.000 1.192 64 W CA 0.188 57.484 57.345 -0.082 0.000 1.410 64 W CB -0.372 28.930 29.460 -0.264 0.000 1.075 64 W HN 0.054 nan 8.180 nan 0.000 0.581 65 L N 0.831 121.782 121.223 -0.454 0.000 2.201 65 L HA -0.100 4.240 4.340 -0.001 0.000 0.212 65 L C 2.018 178.798 176.870 -0.149 0.000 1.105 65 L CA 0.991 55.483 54.840 -0.581 0.000 0.775 65 L CB -0.509 41.235 42.059 -0.524 0.000 0.913 65 L HN 0.010 nan 8.230 nan 0.000 0.440 66 L N -0.844 120.268 121.223 -0.185 0.000 2.585 66 L HA 0.259 4.599 4.340 -0.001 0.000 0.226 66 L C 1.187 178.034 176.870 -0.039 0.000 1.113 66 L CA 0.222 54.909 54.840 -0.255 0.000 0.876 66 L CB -0.182 41.416 42.059 -0.768 0.000 1.072 66 L HN 0.307 nan 8.230 nan 0.000 0.468 67 G N 1.787 110.608 108.800 0.035 0.000 2.333 67 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.296 67 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.296 67 G C 0.154 175.141 174.900 0.144 0.000 1.059 67 G CA 0.089 45.252 45.100 0.104 0.000 1.050 67 G HN 0.425 nan 8.290 nan 0.000 0.508 68 N N 0.622 119.452 118.700 0.216 0.000 2.138 68 N HA -0.023 4.716 4.740 -0.001 0.000 0.271 68 N C -0.274 175.262 175.510 0.043 0.000 1.272 68 N CA -0.357 52.769 53.050 0.128 0.000 0.819 68 N CB 0.905 39.482 38.487 0.150 0.000 1.052 68 N HN 0.249 nan 8.380 nan 0.000 0.479 69 P HA -0.065 nan 4.420 nan 0.000 0.239 69 P C 0.749 178.075 177.300 0.043 0.000 1.184 69 P CA 0.843 63.907 63.100 -0.059 0.000 0.760 69 P CB 0.233 31.901 31.700 -0.052 0.000 0.884 70 M N -1.717 117.934 119.600 0.085 0.000 2.333 70 M HA 0.110 4.590 4.480 -0.001 0.000 0.257 70 M C 0.290 176.670 176.300 0.134 0.000 1.078 70 M CA 0.232 55.606 55.300 0.123 0.000 1.005 70 M CB 0.075 32.736 32.600 0.102 0.000 1.444 70 M HN -0.027 nan 8.290 nan 0.000 0.496 71 c N 0.837 119.528 118.600 0.151 0.000 2.557 71 c HA 0.208 4.777 4.570 -0.001 0.000 0.281 71 c C 1.172 175.377 174.090 0.192 0.000 1.490 71 c CA -0.625 55.864 56.329 0.267 0.000 1.771 71 c CB -1.165 41.556 42.510 0.351 0.000 2.887 71 c HN 0.381 nan 8.230 nan 0.000 0.527 72 D N 1.069 121.497 120.400 0.047 0.000 2.348 72 D HA -0.103 4.537 4.640 -0.001 0.000 0.216 72 D C 2.062 178.286 176.300 -0.126 0.000 0.970 72 D CA 0.792 54.778 54.000 -0.025 0.000 0.889 72 D CB -0.023 40.757 40.800 -0.033 0.000 0.912 72 D HN 0.604 nan 8.370 nan 0.000 0.524 73 E N -0.568 119.437 120.200 -0.325 0.000 2.268 73 E HA -0.127 4.223 4.350 -0.001 0.000 0.195 73 E C 0.154 176.341 176.600 -0.688 0.000 0.995 73 E CA 0.604 56.628 56.400 -0.627 0.000 0.836 73 E CB 0.081 29.194 29.700 -0.979 0.000 0.763 73 E HN 0.295 nan 8.360 nan 0.000 0.491 74 F N 0.434 120.392 119.950 0.013 0.000 2.923 74 F HA 0.215 4.742 4.527 -0.001 0.000 0.314 74 F C 1.382 177.319 175.800 0.229 0.000 1.196 74 F CA -0.554 57.477 58.000 0.052 0.000 1.320 74 F CB 0.189 39.122 39.000 -0.112 0.000 0.953 74 F HN -0.062 nan 8.300 nan 0.000 0.505 75 I N -0.604 120.089 120.570 0.204 0.000 2.179 75 I HA -0.164 4.006 4.170 -0.001 0.000 0.242 75 I C 0.202 176.433 176.117 0.191 0.000 1.088 75 I CA 1.318 62.704 61.300 0.142 0.000 1.357 75 I CB -0.611 37.397 38.000 0.013 0.000 1.051 75 I HN 0.230 nan 8.210 nan 0.000 0.409 76 N N 1.442 120.269 118.700 0.212 0.000 2.549 76 N HA 0.392 5.132 4.740 -0.001 0.000 0.290 76 N C -1.026 174.659 175.510 0.291 0.000 1.122 76 N CA -0.201 53.014 53.050 0.275 0.000 0.885 76 N CB 3.381 41.972 38.487 0.173 0.000 1.455 76 N HN -0.009 nan 8.380 nan 0.000 0.521 77 V N 0.216 120.373 119.914 0.406 0.000 2.630 77 V HA 0.668 4.788 4.120 -0.001 0.000 0.305 77 V C -2.118 174.244 176.094 0.446 0.000 1.046 77 V CA -1.981 60.519 62.300 0.333 0.000 0.934 77 V CB 1.452 33.416 31.823 0.235 0.000 1.003 77 V HN 0.417 nan 8.190 nan 0.000 0.451 78 P HA 0.119 nan 4.420 nan 0.000 0.271 78 P C -0.133 177.290 177.300 0.206 0.000 1.233 78 P CA -0.173 63.052 63.100 0.209 0.000 0.789 78 P CB 0.398 32.130 31.700 0.052 0.000 0.951 79 E N 1.423 121.396 120.200 -0.378 0.000 2.481 79 E HA 0.059 4.409 4.350 -0.001 0.000 0.263 79 E C -0.921 175.644 176.600 -0.059 0.000 0.992 79 E CA -0.277 55.903 56.400 -0.367 0.000 0.938 79 E CB 0.062 29.392 29.700 -0.615 0.000 0.933 79 E HN 0.481 nan 8.360 nan 0.000 0.453 80 W N 2.334 123.565 121.300 -0.114 0.000 2.882 80 W HA 0.529 5.189 4.660 -0.001 0.000 0.345 80 W C 0.307 176.751 176.519 -0.124 0.000 1.125 80 W CA -0.311 56.944 57.345 -0.151 0.000 1.167 80 W CB 0.693 30.038 29.460 -0.193 0.000 1.431 80 W HN 0.485 nan 8.180 nan 0.000 0.543 81 S N 0.632 116.377 115.700 0.075 0.000 2.387 81 S HA 0.191 4.660 4.470 -0.001 0.000 0.221 81 S C 0.006 174.775 174.600 0.281 0.000 1.041 81 S CA 0.921 59.177 58.200 0.093 0.000 0.959 81 S CB -0.721 62.571 63.200 0.153 0.000 0.843 81 S HN 0.755 nan 8.310 nan 0.000 0.488 82 Y N -0.707 119.734 120.300 0.235 0.000 2.615 82 Y HA 0.817 5.367 4.550 -0.000 0.000 0.341 82 Y C -1.083 174.888 175.900 0.119 0.000 1.089 82 Y CA -1.869 56.355 58.100 0.207 0.000 1.049 82 Y CB 0.829 39.323 38.460 0.057 0.000 1.296 82 Y HN -0.033 nan 8.280 nan 0.000 0.470 83 I N 2.121 122.704 120.570 0.022 0.000 2.437 83 I HA 0.535 4.705 4.170 -0.001 0.000 0.298 83 I C -0.953 175.103 176.117 -0.100 0.000 0.984 83 I CA -1.246 59.869 61.300 -0.309 0.000 1.214 83 I CB 1.923 39.667 38.000 -0.427 0.000 1.365 83 I HN 0.469 nan 8.210 nan 0.000 0.469 84 V N 5.295 125.100 119.914 -0.183 0.000 2.444 84 V HA 0.389 4.509 4.120 -0.001 0.000 0.294 84 V C -0.423 175.586 176.094 -0.141 0.000 1.022 84 V CA -0.492 61.764 62.300 -0.073 0.000 0.850 84 V CB 1.662 33.482 31.823 -0.005 0.000 0.992 84 V HN 0.761 nan 8.190 nan 0.000 0.426 85 E N 4.102 124.238 120.200 -0.106 0.000 2.266 85 E HA 0.539 4.889 4.350 -0.001 0.000 0.268 85 E C -0.689 175.871 176.600 -0.066 0.000 0.879 85 E CA -0.837 55.495 56.400 -0.113 0.000 0.762 85 E CB 2.092 31.720 29.700 -0.121 0.000 1.199 85 E HN 0.564 nan 8.360 nan 0.000 0.422 86 K N 1.346 121.714 120.400 -0.053 0.000 2.156 86 K HA 0.229 4.549 4.320 -0.001 0.000 0.242 86 K C 0.861 177.448 176.600 -0.021 0.000 1.033 86 K CA 0.648 56.918 56.287 -0.029 0.000 0.878 86 K CB 0.583 33.072 32.500 -0.017 0.000 1.057 86 K HN 0.624 nan 8.250 nan 0.000 0.505 87 A N 1.529 124.342 122.820 -0.011 0.000 1.873 87 A HA -0.088 4.232 4.320 -0.001 0.000 0.215 87 A C 0.465 178.051 177.584 0.004 0.000 1.186 87 A CA 1.416 53.451 52.037 -0.003 0.000 0.616 87 A CB -0.087 18.914 19.000 0.001 0.000 0.823 87 A HN 0.724 nan 8.150 nan 0.000 0.442 88 N N 0.484 119.188 118.700 0.005 0.000 2.703 88 N HA 0.227 4.967 4.740 -0.001 0.000 0.283 88 N C -3.059 172.458 175.510 0.012 0.000 1.851 88 N CA -0.762 52.294 53.050 0.012 0.000 0.826 88 N CB 0.977 39.471 38.487 0.013 0.000 1.239 88 N HN 0.281 nan 8.380 nan 0.000 0.495 89 P HA -0.003 nan 4.420 nan 0.000 0.265 89 P C 1.447 178.759 177.300 0.021 0.000 1.193 89 P CA -0.164 62.943 63.100 0.012 0.000 0.765 89 P CB 1.168 32.871 31.700 0.004 0.000 0.823 90 V N 0.527 120.456 119.914 0.025 0.000 2.871 90 V HA -0.025 4.094 4.120 -0.001 0.000 0.256 90 V C 0.745 176.860 176.094 0.036 0.000 1.082 90 V CA 0.996 63.313 62.300 0.028 0.000 1.105 90 V CB -1.227 30.612 31.823 0.027 0.000 0.713 90 V HN 0.392 nan 8.190 nan 0.000 0.473 91 N N 1.858 120.583 118.700 0.043 0.000 3.271 91 N HA 0.171 4.911 4.740 -0.001 0.000 0.303 91 N C 0.084 175.629 175.510 0.059 0.000 1.415 91 N CA -0.210 52.875 53.050 0.058 0.000 1.159 91 N CB 0.275 38.808 38.487 0.077 0.000 1.432 91 N HN 0.550 nan 8.380 nan 0.000 0.521 92 D N 0.280 120.710 120.400 0.050 0.000 2.231 92 D HA 0.125 4.765 4.640 -0.001 0.000 0.287 92 D C 0.102 176.448 176.300 0.078 0.000 1.160 92 D CA -0.197 53.826 54.000 0.038 0.000 1.089 92 D CB 0.559 41.365 40.800 0.010 0.000 1.158 92 D HN -0.020 nan 8.370 nan 0.000 0.494 93 L N 2.065 123.324 121.223 0.061 0.000 2.600 93 L HA 0.008 4.348 4.340 -0.001 0.000 0.278 93 L C 1.717 178.723 176.870 0.227 0.000 1.139 93 L CA 0.003 54.950 54.840 0.179 0.000 0.933 93 L CB -0.800 41.310 42.059 0.086 0.000 1.266 93 L HN 0.453 nan 8.230 nan 0.000 0.471 94 c N 2.395 121.125 118.600 0.216 0.000 2.413 94 c HA -0.197 4.372 4.570 -0.001 0.000 0.277 94 c C 1.397 175.543 174.090 0.093 0.000 1.228 94 c CA -0.155 56.204 56.329 0.049 0.000 1.731 94 c CB -1.162 41.277 42.510 -0.118 0.000 2.042 94 c HN 0.603 nan 8.230 nan 0.000 0.468 95 Y N 5.099 125.430 120.300 0.051 0.000 2.436 95 Y HA 0.408 4.958 4.550 -0.000 0.000 0.343 95 Y C -1.879 174.146 175.900 0.209 0.000 1.008 95 Y CA -2.660 55.527 58.100 0.146 0.000 1.241 95 Y CB 0.363 38.949 38.460 0.209 0.000 1.153 95 Y HN 0.269 nan 8.280 nan 0.000 0.521 96 P HA 0.189 nan 4.420 nan 0.000 0.267 96 P C 0.045 177.453 177.300 0.180 0.000 1.201 96 P CA 0.716 63.840 63.100 0.040 0.000 0.775 96 P CB 1.229 32.882 31.700 -0.078 0.000 0.854 97 G N 1.050 109.936 108.800 0.143 0.000 2.600 97 G HA2 0.228 4.188 3.960 -0.001 0.000 0.103 97 G HA3 0.228 4.188 3.960 -0.001 0.000 0.103 97 G C -1.964 172.986 174.900 0.083 0.000 1.090 97 G CA -0.361 44.824 45.100 0.141 0.000 1.090 97 G HN 0.470 nan 8.290 nan 0.000 0.500 98 D N -0.399 120.041 120.400 0.065 0.000 2.977 98 D HA 0.381 5.021 4.640 -0.001 0.000 0.220 98 D C -1.757 174.546 176.300 0.004 0.000 1.267 98 D CA -0.214 53.799 54.000 0.022 0.000 0.884 98 D CB 2.483 43.285 40.800 0.004 0.000 1.667 98 D HN 0.257 nan 8.370 nan 0.000 0.536 99 F N 2.018 121.858 119.950 -0.184 0.000 2.391 99 F HA 0.229 4.756 4.527 -0.000 0.000 0.359 99 F C 0.643 176.359 175.800 -0.140 0.000 1.122 99 F CA -0.726 57.144 58.000 -0.216 0.000 1.120 99 F CB 0.646 39.340 39.000 -0.509 0.000 1.142 99 F HN 0.110 nan 8.300 nan 0.000 0.483 100 N N 4.092 122.814 118.700 0.037 0.000 2.497 100 N HA 0.079 4.819 4.740 -0.001 0.000 0.271 100 N C -0.422 175.265 175.510 0.295 0.000 1.142 100 N CA 0.489 53.481 53.050 -0.096 0.000 0.965 100 N CB 0.374 38.375 38.487 -0.811 0.000 1.077 100 N HN 0.591 nan 8.380 nan 0.000 0.462 101 D N 1.567 122.122 120.400 0.259 0.000 2.772 101 D HA -0.261 4.379 4.640 -0.001 0.000 0.233 101 D C 0.344 176.931 176.300 0.478 0.000 1.143 101 D CA 0.372 54.609 54.000 0.396 0.000 0.700 101 D CB -1.284 39.767 40.800 0.419 0.000 1.076 101 D HN 0.573 nan 8.370 nan 0.000 0.430 102 Y N 0.682 121.051 120.300 0.116 0.000 2.207 102 Y HA -0.195 4.355 4.550 -0.001 0.000 0.287 102 Y C 1.987 177.753 175.900 -0.222 0.000 1.156 102 Y CA 2.297 60.264 58.100 -0.222 0.000 1.182 102 Y CB 0.068 38.394 38.460 -0.223 0.000 0.979 102 Y HN 0.067 nan 8.280 nan 0.000 0.521 103 E N -0.194 119.946 120.200 -0.099 0.000 2.076 103 E HA -0.116 4.233 4.350 -0.001 0.000 0.190 103 E C 2.093 178.630 176.600 -0.104 0.000 0.979 103 E CA 1.162 57.449 56.400 -0.189 0.000 0.807 103 E CB -0.220 29.435 29.700 -0.075 0.000 0.761 103 E HN 0.327 nan 8.360 nan 0.000 0.454 104 E N 0.199 120.422 120.200 0.038 0.000 2.265 104 E HA -0.164 4.186 4.350 -0.001 0.000 0.196 104 E C 1.895 178.520 176.600 0.041 0.000 0.996 104 E CA 0.418 56.898 56.400 0.133 0.000 0.832 104 E CB -0.030 29.848 29.700 0.297 0.000 0.756 104 E HN 0.169 nan 8.360 nan 0.000 0.491 105 L N 1.186 122.264 121.223 -0.241 0.000 2.022 105 L HA -0.075 4.265 4.340 -0.001 0.000 0.204 105 L C 2.108 178.725 176.870 -0.421 0.000 1.076 105 L CA 1.710 56.134 54.840 -0.693 0.000 0.749 105 L CB -0.438 40.920 42.059 -1.167 0.000 0.903 105 L HN -0.170 nan 8.230 nan 0.000 0.439 106 K N -1.110 119.017 120.400 -0.456 0.000 2.090 106 K HA -0.386 3.933 4.320 -0.001 0.000 0.218 106 K C 2.211 178.719 176.600 -0.154 0.000 1.055 106 K CA 2.235 58.317 56.287 -0.341 0.000 0.941 106 K CB -0.553 31.682 32.500 -0.441 0.000 0.722 106 K HN 0.505 nan 8.250 nan 0.000 0.458 107 H N 0.102 119.067 119.070 -0.175 0.000 2.289 107 H HA -0.161 4.394 4.556 -0.001 0.000 0.294 107 H C 1.744 177.035 175.328 -0.062 0.000 1.095 107 H CA 2.051 58.045 56.048 -0.090 0.000 1.256 107 H CB -0.182 29.551 29.762 -0.048 0.000 1.359 107 H HN 0.035 nan 8.280 nan 0.000 0.487 108 L N 0.026 121.189 121.223 -0.101 0.000 2.046 108 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 108 L C 2.692 179.500 176.870 -0.104 0.000 1.077 108 L CA 1.228 56.002 54.840 -0.110 0.000 0.747 108 L CB -0.955 41.083 42.059 -0.035 0.000 0.896 108 L HN 0.379 nan 8.230 nan 0.000 0.432 109 L N -0.504 120.669 121.223 -0.084 0.000 2.089 109 L HA -0.300 4.040 4.340 -0.001 0.000 0.213 109 L C 2.603 179.483 176.870 0.016 0.000 1.079 109 L CA 1.945 56.789 54.840 0.007 0.000 0.758 109 L CB -0.363 41.693 42.059 -0.004 0.000 0.891 109 L HN 0.565 nan 8.230 nan 0.000 0.433 110 S N -0.430 115.225 115.700 -0.074 0.000 2.507 110 S HA -0.122 4.348 4.470 -0.001 0.000 0.235 110 S C 1.453 175.999 174.600 -0.091 0.000 0.988 110 S CA 0.372 58.530 58.200 -0.069 0.000 0.944 110 S CB -0.182 62.942 63.200 -0.127 0.000 0.762 110 S HN 0.518 nan 8.310 nan 0.000 0.526 111 R N 0.472 120.892 120.500 -0.132 0.000 2.696 111 R HA 0.509 4.849 4.340 -0.001 0.000 0.355 111 R C -0.788 175.437 176.300 -0.125 0.000 1.138 111 R CA -0.056 55.969 56.100 -0.125 0.000 1.059 111 R CB 0.166 30.380 30.300 -0.145 0.000 1.380 111 R HN 0.416 nan 8.270 nan 0.000 0.578 112 I N -0.105 120.383 120.570 -0.137 0.000 2.569 112 I HA 0.201 4.371 4.170 -0.001 0.000 0.290 112 I C -0.086 175.721 176.117 -0.516 0.000 1.088 112 I CA -0.659 60.476 61.300 -0.276 0.000 1.047 112 I CB 2.466 40.285 38.000 -0.302 0.000 1.237 112 I HN 0.029 nan 8.210 nan 0.000 0.421 113 N N 1.854 120.090 118.700 -0.773 0.000 2.407 113 N HA 0.121 4.861 4.740 -0.001 0.000 0.182 113 N C -0.162 174.288 175.510 -1.767 0.000 1.079 113 N CA 0.204 52.452 53.050 -1.337 0.000 0.882 113 N CB 0.549 38.610 38.487 -0.711 0.000 1.106 113 N HN 0.479 nan 8.380 nan 0.000 0.461 114 H N -0.718 117.666 119.070 -1.143 0.000 2.856 114 H HA 0.277 4.832 4.556 -0.001 0.000 0.355 114 H C -1.553 173.608 175.328 -0.279 0.000 1.079 114 H CA -0.671 54.981 56.048 -0.658 0.000 1.240 114 H CB 1.042 30.623 29.762 -0.302 0.000 1.701 114 H HN -0.149 nan 8.280 nan 0.000 0.527 115 F N 2.507 122.359 119.950 -0.162 0.000 2.449 115 F HA 0.207 4.734 4.527 -0.001 0.000 0.342 115 F C 0.268 175.889 175.800 -0.298 0.000 1.127 115 F CA -0.694 57.275 58.000 -0.052 0.000 0.975 115 F CB 1.713 40.863 39.000 0.251 0.000 1.146 115 F HN 0.479 nan 8.300 nan 0.000 0.444 116 E N 4.503 124.710 120.200 0.011 0.000 2.092 116 E HA 0.204 4.554 4.350 -0.001 0.000 0.271 116 E C -0.670 176.009 176.600 0.132 0.000 0.919 116 E CA -0.599 55.823 56.400 0.037 0.000 0.760 116 E CB 0.926 30.645 29.700 0.030 0.000 1.106 116 E HN 0.588 nan 8.360 nan 0.000 0.408 117 K N 4.258 124.731 120.400 0.122 0.000 2.154 117 K HA 0.376 4.695 4.320 -0.001 0.000 0.264 117 K C -0.454 176.161 176.600 0.025 0.000 1.008 117 K CA -0.375 55.904 56.287 -0.012 0.000 0.937 117 K CB 0.519 32.911 32.500 -0.181 0.000 1.002 117 K HN 0.513 nan 8.250 nan 0.000 0.469 118 I N -1.093 119.497 120.570 0.033 0.000 3.004 118 I HA 0.265 4.435 4.170 -0.001 0.000 0.305 118 I C -1.206 174.982 176.117 0.119 0.000 1.312 118 I CA -1.010 60.347 61.300 0.095 0.000 0.992 118 I CB 1.840 39.881 38.000 0.068 0.000 1.282 118 I HN 0.604 nan 8.210 nan 0.000 0.449 119 Q N 2.648 122.490 119.800 0.069 0.000 2.288 119 Q HA 0.504 4.844 4.340 -0.001 0.000 0.258 119 Q C 0.147 176.040 176.000 -0.177 0.000 0.957 119 Q CA -0.075 55.629 55.803 -0.165 0.000 0.919 119 Q CB 1.170 29.790 28.738 -0.196 0.000 1.185 119 Q HN 0.829 nan 8.270 nan 0.000 0.408 120 I N 1.156 121.563 120.570 -0.271 0.000 3.039 120 I HA 0.312 4.481 4.170 -0.001 0.000 0.270 120 I C 0.150 176.158 176.117 -0.181 0.000 1.150 120 I CA 0.028 61.128 61.300 -0.335 0.000 1.448 120 I CB 0.537 38.137 38.000 -0.666 0.000 1.197 120 I HN 0.415 nan 8.210 nan 0.000 0.450 121 I N 2.994 123.459 120.570 -0.175 0.000 2.503 121 I HA 0.433 4.603 4.170 -0.001 0.000 0.282 121 I C -2.652 173.347 176.117 -0.197 0.000 1.059 121 I CA -1.936 59.267 61.300 -0.161 0.000 1.081 121 I CB 1.826 39.791 38.000 -0.057 0.000 1.210 121 I HN -0.144 nan 8.210 nan 0.000 0.450 122 P HA 0.092 nan 4.420 nan 0.000 0.271 122 P C 0.381 177.614 177.300 -0.112 0.000 1.218 122 P CA -0.368 62.623 63.100 -0.182 0.000 0.780 122 P CB 0.993 32.601 31.700 -0.153 0.000 0.901 123 K N 1.957 122.363 120.400 0.011 0.000 2.217 123 K HA -0.115 4.205 4.320 -0.001 0.000 0.202 123 K C 1.834 178.522 176.600 0.148 0.000 1.051 123 K CA 1.550 57.941 56.287 0.173 0.000 0.952 123 K CB -0.238 32.349 32.500 0.145 0.000 0.736 123 K HN 0.506 nan 8.250 nan 0.000 0.453 124 S N 0.030 115.756 115.700 0.043 0.000 2.359 124 S HA -0.182 4.288 4.470 -0.001 0.000 0.224 124 S C 1.942 176.538 174.600 -0.008 0.000 1.035 124 S CA 1.642 59.856 58.200 0.024 0.000 1.018 124 S CB -0.676 62.520 63.200 -0.007 0.000 0.876 124 S HN 0.338 nan 8.310 nan 0.000 0.448 125 S N -0.068 115.552 115.700 -0.132 0.000 2.653 125 S HA 0.035 4.505 4.470 -0.001 0.000 0.233 125 S C -0.311 174.099 174.600 -0.316 0.000 0.970 125 S CA -0.524 57.527 58.200 -0.249 0.000 0.947 125 S CB -0.915 62.083 63.200 -0.336 0.000 0.771 125 S HN 0.662 nan 8.310 nan 0.000 0.538 126 W N 2.212 123.513 121.300 0.001 0.000 2.085 126 W HA 0.443 5.103 4.660 -0.001 0.000 0.392 126 W C 1.413 177.947 176.519 0.025 0.000 0.862 126 W CA -0.840 56.515 57.345 0.017 0.000 1.542 126 W CB 0.050 29.520 29.460 0.015 0.000 1.672 126 W HN 0.156 nan 8.180 nan 0.000 0.309 127 S N 0.702 116.508 115.700 0.177 0.000 2.353 127 S HA -0.203 4.266 4.470 -0.001 0.000 0.222 127 S C 1.709 176.350 174.600 0.068 0.000 1.035 127 S CA 1.832 60.085 58.200 0.089 0.000 1.025 127 S CB -0.167 63.057 63.200 0.039 0.000 0.902 127 S HN 0.439 nan 8.310 nan 0.000 0.440 128 S N -0.135 115.611 115.700 0.076 0.000 2.524 128 S HA 0.238 4.708 4.470 -0.001 0.000 0.215 128 S C -0.252 174.100 174.600 -0.413 0.000 0.986 128 S CA -0.160 57.937 58.200 -0.172 0.000 0.911 128 S CB 0.150 63.183 63.200 -0.279 0.000 0.805 128 S HN 0.527 nan 8.310 nan 0.000 0.501 129 H N 0.612 119.648 119.070 -0.056 0.000 2.768 129 H HA 0.587 5.142 4.556 -0.000 0.000 0.371 129 H C -0.558 174.702 175.328 -0.114 0.000 1.151 129 H CA -0.789 55.153 56.048 -0.178 0.000 1.165 129 H CB 0.985 30.532 29.762 -0.359 0.000 1.722 129 H HN -0.016 nan 8.280 nan 0.000 0.543 130 E N 0.652 120.831 120.200 -0.035 0.000 2.318 130 E HA 0.624 4.974 4.350 -0.001 0.000 0.265 130 E C -0.325 176.213 176.600 -0.103 0.000 1.069 130 E CA -0.077 56.291 56.400 -0.054 0.000 0.893 130 E CB 0.875 30.524 29.700 -0.085 0.000 1.076 130 E HN 0.750 nan 8.360 nan 0.000 0.414 131 A N 1.766 124.536 122.820 -0.083 0.000 2.699 131 A HA 0.152 4.472 4.320 -0.001 0.000 0.242 131 A C 0.712 178.255 177.584 -0.069 0.000 1.142 131 A CA -0.230 51.738 52.037 -0.116 0.000 1.008 131 A CB 0.214 19.138 19.000 -0.127 0.000 1.232 131 A HN 0.383 nan 8.150 nan 0.000 0.574 132 S N -0.028 115.635 115.700 -0.063 0.000 2.556 132 S HA 0.243 4.712 4.470 -0.001 0.000 0.216 132 S C 1.221 175.759 174.600 -0.103 0.000 0.970 132 S CA 0.128 58.301 58.200 -0.046 0.000 0.912 132 S CB -0.097 63.094 63.200 -0.014 0.000 0.790 132 S HN 0.521 nan 8.310 nan 0.000 0.504 133 L N 0.640 121.754 121.223 -0.181 0.000 2.554 133 L HA 0.243 4.583 4.340 -0.001 0.000 0.225 133 L C 1.560 178.168 176.870 -0.437 0.000 1.104 133 L CA -0.026 54.662 54.840 -0.255 0.000 0.866 133 L CB -0.281 41.628 42.059 -0.249 0.000 1.047 133 L HN 0.268 nan 8.230 nan 0.000 0.468 134 G N 1.949 110.442 108.800 -0.513 0.000 3.102 134 G HA2 0.318 4.277 3.960 -0.001 0.000 0.264 134 G HA3 0.318 4.277 3.960 -0.001 0.000 0.264 134 G C -0.008 174.644 174.900 -0.414 0.000 0.788 134 G CA 0.066 44.666 45.100 -0.832 0.000 2.029 134 G HN 0.074 nan 8.290 nan 0.000 0.608 135 V N -1.537 118.191 119.914 -0.310 0.000 2.735 135 V HA 0.874 4.994 4.120 -0.001 0.000 0.310 135 V C -0.325 175.804 176.094 0.060 0.000 1.061 135 V CA -1.152 61.138 62.300 -0.017 0.000 0.913 135 V CB 1.809 33.641 31.823 0.015 0.000 1.005 135 V HN 0.233 nan 8.190 nan 0.000 0.428 136 S N 1.836 117.684 115.700 0.247 0.000 2.513 136 S HA 0.515 4.984 4.470 -0.001 0.000 0.299 136 S C 1.211 175.926 174.600 0.192 0.000 1.087 136 S CA 0.082 58.453 58.200 0.285 0.000 1.012 136 S CB 2.026 65.549 63.200 0.539 0.000 1.044 136 S HN 1.631 nan 8.310 nan 0.000 0.485 137 S N 3.718 119.501 115.700 0.139 0.000 2.423 137 S HA -0.041 4.429 4.470 -0.001 0.000 0.231 137 S C 1.966 176.620 174.600 0.089 0.000 1.014 137 S CA 0.875 59.130 58.200 0.093 0.000 0.965 137 S CB -0.730 62.508 63.200 0.063 0.000 0.785 137 S HN 0.949 nan 8.310 nan 0.000 0.495 138 A N 0.364 123.250 122.820 0.110 0.000 2.024 138 A HA 0.002 4.322 4.320 -0.001 0.000 0.220 138 A C 1.528 179.151 177.584 0.064 0.000 1.164 138 A CA 1.104 53.185 52.037 0.074 0.000 0.643 138 A CB -1.074 17.956 19.000 0.050 0.000 0.806 138 A HN 0.672 nan 8.150 nan 0.000 0.451 139 c N 1.624 120.278 118.600 0.091 0.000 2.478 139 c HA 0.359 4.928 4.570 -0.001 0.000 0.471 139 c C -2.345 171.779 174.090 0.056 0.000 1.146 139 c CA -1.677 54.656 56.329 0.008 0.000 1.532 139 c CB -0.719 41.732 42.510 -0.099 0.000 1.622 139 c HN 0.404 nan 8.230 nan 0.000 0.568 140 P HA 0.134 nan 4.420 nan 0.000 0.274 140 P C -1.081 176.312 177.300 0.154 0.000 1.231 140 P CA 0.129 63.283 63.100 0.089 0.000 0.790 140 P CB 0.878 32.610 31.700 0.054 0.000 0.951 141 Y N 1.291 121.601 120.300 0.016 0.000 2.386 141 Y HA 0.209 4.759 4.550 -0.001 0.000 0.334 141 Y C 0.452 176.361 175.900 0.015 0.000 1.002 141 Y CA -0.389 57.719 58.100 0.015 0.000 1.068 141 Y CB 1.420 39.892 38.460 0.020 0.000 1.203 141 Y HN 0.533 nan 8.280 nan 0.000 0.443 142 Q N 4.687 124.132 119.800 -0.592 0.000 2.457 142 Q HA -0.290 4.050 4.340 -0.001 0.000 0.283 142 Q C 1.079 176.950 176.000 -0.216 0.000 1.234 142 Q CA 1.419 56.917 55.803 -0.507 0.000 0.877 142 Q CB -1.392 26.886 28.738 -0.767 0.000 1.250 142 Q HN 1.421 nan 8.270 nan 0.000 0.481 143 G N -0.634 108.095 108.800 -0.119 0.000 2.579 143 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.222 143 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.222 143 G C 0.065 174.955 174.900 -0.017 0.000 1.201 143 G CA 0.274 45.341 45.100 -0.055 0.000 0.710 143 G HN 0.247 nan 8.290 nan 0.000 0.516 144 K N 1.835 122.229 120.400 -0.009 0.000 2.249 144 K HA 0.532 4.852 4.320 -0.001 0.000 0.280 144 K C 0.461 177.102 176.600 0.068 0.000 1.033 144 K CA -0.075 56.230 56.287 0.030 0.000 0.946 144 K CB 1.251 33.776 32.500 0.041 0.000 1.005 144 K HN 0.252 nan 8.250 nan 0.000 0.469 145 S N 1.355 117.092 115.700 0.061 0.000 2.553 145 S HA -0.034 4.436 4.470 -0.001 0.000 0.293 145 S C 0.382 175.050 174.600 0.112 0.000 1.296 145 S CA 0.109 58.359 58.200 0.083 0.000 1.046 145 S CB 0.486 63.724 63.200 0.063 0.000 0.810 145 S HN 0.691 nan 8.310 nan 0.000 0.505 146 S N 0.656 116.442 115.700 0.143 0.000 3.211 146 S HA 0.864 5.333 4.470 -0.001 0.000 0.320 146 S C -1.991 172.761 174.600 0.254 0.000 1.225 146 S CA -0.616 57.686 58.200 0.169 0.000 1.044 146 S CB 0.616 63.916 63.200 0.166 0.000 1.410 146 S HN 0.586 nan 8.310 nan 0.000 0.640 147 F N 0.023 119.945 119.950 -0.045 0.000 2.829 147 F HA 0.461 4.987 4.527 -0.000 0.000 0.319 147 F C -1.785 173.929 175.800 -0.144 0.000 1.153 147 F CA -1.219 56.692 58.000 -0.149 0.000 0.912 147 F CB 0.448 39.478 39.000 0.050 0.000 1.292 147 F HN 0.619 nan 8.300 nan 0.000 0.447 148 F N 4.301 123.937 119.950 -0.522 0.000 2.549 148 F HA 0.085 4.611 4.527 -0.001 0.000 0.400 148 F C 1.614 177.401 175.800 -0.022 0.000 1.011 148 F CA 0.375 58.170 58.000 -0.341 0.000 1.148 148 F CB 0.226 38.876 39.000 -0.584 0.000 0.993 148 F HN 0.327 nan 8.300 nan 0.000 0.540 149 R N 1.676 122.255 120.500 0.132 0.000 2.237 149 R HA -0.095 4.245 4.340 -0.001 0.000 0.219 149 R C 0.766 177.183 176.300 0.195 0.000 1.080 149 R CA 0.831 57.003 56.100 0.121 0.000 0.995 149 R CB -0.141 30.161 30.300 0.004 0.000 0.875 149 R HN 0.581 nan 8.270 nan 0.000 0.462 150 N N -0.238 118.573 118.700 0.186 0.000 2.220 150 N HA 0.020 4.759 4.740 -0.001 0.000 0.195 150 N C 0.120 175.788 175.510 0.264 0.000 1.123 150 N CA 0.239 53.444 53.050 0.258 0.000 0.874 150 N CB 0.999 39.505 38.487 0.032 0.000 0.995 150 N HN 0.013 nan 8.380 nan 0.000 0.498 151 V N -2.919 117.152 119.914 0.261 0.000 3.001 151 V HA 0.731 4.851 4.120 -0.001 0.000 0.314 151 V C -0.339 175.965 176.094 0.349 0.000 1.099 151 V CA -0.950 61.508 62.300 0.262 0.000 0.989 151 V CB 2.394 34.362 31.823 0.242 0.000 1.040 151 V HN -0.300 nan 8.190 nan 0.000 0.434 152 V N 2.336 122.407 119.914 0.262 0.000 2.444 152 V HA 0.339 4.459 4.120 -0.001 0.000 0.294 152 V C -0.990 175.182 176.094 0.131 0.000 1.022 152 V CA -0.236 62.192 62.300 0.213 0.000 0.850 152 V CB 1.833 33.760 31.823 0.173 0.000 0.992 152 V HN 1.025 nan 8.190 nan 0.000 0.426 153 W N 7.587 128.777 121.300 -0.184 0.000 1.518 153 W HA 0.417 5.076 4.660 -0.000 0.000 0.426 153 W C -0.117 176.244 176.519 -0.263 0.000 0.675 153 W CA -1.639 55.489 57.345 -0.363 0.000 1.936 153 W CB -0.432 28.505 29.460 -0.873 0.000 1.749 153 W HN 0.450 nan 8.180 nan 0.000 0.247 154 L N 6.280 127.510 121.223 0.011 0.000 2.628 154 L HA -0.058 4.281 4.340 -0.001 0.000 0.274 154 L C 0.656 177.527 176.870 0.001 0.000 1.209 154 L CA 0.293 55.034 54.840 -0.165 0.000 0.930 154 L CB -0.278 41.520 42.059 -0.435 0.000 1.183 154 L HN -0.011 nan 8.230 nan 0.000 0.492 155 I N 2.967 123.449 120.570 -0.147 0.000 2.822 155 I HA 0.280 4.450 4.170 -0.001 0.000 0.312 155 I C 0.320 176.421 176.117 -0.026 0.000 1.011 155 I CA -1.023 60.207 61.300 -0.116 0.000 1.105 155 I CB 1.521 39.318 38.000 -0.339 0.000 1.291 155 I HN 0.602 nan 8.210 nan 0.000 0.474 156 K N 2.432 122.868 120.400 0.059 0.000 2.485 156 K HA 0.078 4.397 4.320 -0.001 0.000 0.277 156 K C -0.368 176.199 176.600 -0.054 0.000 0.990 156 K CA -0.019 56.302 56.287 0.057 0.000 0.994 156 K CB 0.881 33.453 32.500 0.120 0.000 0.906 156 K HN 0.497 nan 8.250 nan 0.000 0.488 157 K N 2.780 123.121 120.400 -0.099 0.000 2.367 157 K HA 0.043 4.363 4.320 -0.001 0.000 0.263 157 K C -0.850 175.702 176.600 -0.080 0.000 1.000 157 K CA -0.563 55.663 56.287 -0.101 0.000 0.891 157 K CB 0.516 32.935 32.500 -0.134 0.000 1.117 157 K HN 0.836 nan 8.250 nan 0.000 0.443 158 N N 2.434 121.099 118.700 -0.058 0.000 2.738 158 N HA -0.196 4.544 4.740 -0.001 0.000 0.249 158 N C -1.109 174.382 175.510 -0.031 0.000 1.047 158 N CA 1.330 54.354 53.050 -0.043 0.000 0.707 158 N CB -1.278 37.182 38.487 -0.044 0.000 0.937 158 N HN 0.716 nan 8.380 nan 0.000 0.545 159 S N -1.764 113.922 115.700 -0.022 0.000 3.641 159 S HA -0.193 4.277 4.470 -0.001 0.000 0.346 159 S C -0.257 174.353 174.600 0.017 0.000 1.074 159 S CA 1.378 59.577 58.200 -0.001 0.000 1.026 159 S CB -1.344 61.854 63.200 -0.004 0.000 0.908 159 S HN 0.733 nan 8.310 nan 0.000 0.479 160 T N 0.424 114.987 114.554 0.015 0.000 2.993 160 T HA 0.488 4.838 4.350 -0.001 0.000 0.312 160 T C -1.154 173.575 174.700 0.048 0.000 1.115 160 T CA -0.480 61.637 62.100 0.028 0.000 1.027 160 T CB 1.573 70.428 68.868 -0.021 0.000 1.116 160 T HN 0.199 nan 8.240 nan 0.000 0.464 161 Y N 4.078 124.375 120.300 -0.005 0.000 2.749 161 Y HA 0.367 4.917 4.550 -0.001 0.000 0.343 161 Y C -2.444 173.490 175.900 0.056 0.000 1.015 161 Y CA -2.305 55.828 58.100 0.055 0.000 1.270 161 Y CB 1.298 39.836 38.460 0.130 0.000 1.097 161 Y HN 0.376 nan 8.280 nan 0.000 0.571 162 P HA 0.057 nan 4.420 nan 0.000 0.276 162 P C -0.306 177.144 177.300 0.251 0.000 1.230 162 P CA -0.051 63.099 63.100 0.084 0.000 0.776 162 P CB 1.158 32.818 31.700 -0.067 0.000 0.888 163 T N 4.410 119.068 114.554 0.173 0.000 2.792 163 T HA 0.079 4.429 4.350 -0.001 0.000 0.286 163 T C 0.933 175.701 174.700 0.114 0.000 0.970 163 T CA 0.292 62.473 62.100 0.135 0.000 1.187 163 T CB -0.654 68.259 68.868 0.075 0.000 0.915 163 T HN 0.222 nan 8.240 nan 0.000 0.529 164 I N 4.008 124.611 120.570 0.054 0.000 2.618 164 I HA 0.117 4.287 4.170 -0.001 0.000 0.284 164 I C 0.990 177.096 176.117 -0.018 0.000 1.146 164 I CA 0.539 61.824 61.300 -0.025 0.000 1.425 164 I CB 0.379 38.224 38.000 -0.258 0.000 1.383 164 I HN 0.388 nan 8.210 nan 0.000 0.562 165 K N 6.802 127.216 120.400 0.022 0.000 2.756 165 K HA 0.367 4.687 4.320 -0.001 0.000 0.218 165 K C -1.077 175.534 176.600 0.018 0.000 1.057 165 K CA -0.664 55.633 56.287 0.016 0.000 1.056 165 K CB 0.619 33.132 32.500 0.022 0.000 1.235 165 K HN 0.508 nan 8.250 nan 0.000 0.547 166 R N 0.250 120.770 120.500 0.034 0.000 2.919 166 R HA 0.549 4.888 4.340 -0.001 0.000 0.260 166 R C -0.819 175.527 176.300 0.077 0.000 1.067 166 R CA -0.919 55.199 56.100 0.030 0.000 1.003 166 R CB 2.008 32.311 30.300 0.005 0.000 1.192 166 R HN 0.433 nan 8.270 nan 0.000 0.488 167 S N 0.165 115.905 115.700 0.067 0.000 2.537 167 S HA 0.505 4.975 4.470 -0.001 0.000 0.271 167 S C -2.132 172.539 174.600 0.118 0.000 1.148 167 S CA -0.650 57.585 58.200 0.059 0.000 0.868 167 S CB 1.076 64.272 63.200 -0.007 0.000 1.115 167 S HN 0.498 nan 8.310 nan 0.000 0.461 168 Y N 4.104 124.390 120.300 -0.024 0.000 2.421 168 Y HA 0.583 5.133 4.550 -0.000 0.000 0.339 168 Y C -0.754 175.133 175.900 -0.023 0.000 0.996 168 Y CA -0.631 57.463 58.100 -0.010 0.000 1.046 168 Y CB 1.417 39.897 38.460 0.032 0.000 1.226 168 Y HN 0.718 nan 8.280 nan 0.000 0.445 169 N N 4.307 122.509 118.700 -0.829 0.000 2.399 169 N HA 0.166 4.906 4.740 -0.001 0.000 0.295 169 N C -1.586 173.346 175.510 -0.963 0.000 1.048 169 N CA -0.331 52.344 53.050 -0.625 0.000 0.886 169 N CB 1.311 39.580 38.487 -0.364 0.000 1.185 169 N HN 0.786 nan 8.380 nan 0.000 0.487 170 N N 1.497 119.980 118.700 -0.362 0.000 2.558 170 N HA 0.113 4.853 4.740 -0.001 0.000 0.233 170 N C 0.028 175.514 175.510 -0.039 0.000 1.038 170 N CA -0.189 52.826 53.050 -0.058 0.000 0.934 170 N CB 0.278 38.849 38.487 0.141 0.000 1.175 170 N HN 0.544 nan 8.380 nan 0.000 0.512 171 T N -0.853 113.681 114.554 -0.033 0.000 3.174 171 T HA 0.217 4.567 4.350 -0.001 0.000 0.269 171 T C 0.087 174.811 174.700 0.041 0.000 1.017 171 T CA -0.679 61.414 62.100 -0.011 0.000 0.899 171 T CB -0.662 68.181 68.868 -0.042 0.000 1.077 171 T HN 0.408 nan 8.240 nan 0.000 0.552 172 N N 1.437 120.186 118.700 0.083 0.000 2.495 172 N HA 0.298 5.038 4.740 -0.001 0.000 0.280 172 N C -0.303 175.254 175.510 0.079 0.000 1.168 172 N CA -0.772 52.331 53.050 0.087 0.000 0.978 172 N CB 1.096 39.652 38.487 0.114 0.000 1.191 172 N HN 0.081 nan 8.380 nan 0.000 0.497 173 Q N -0.342 119.499 119.800 0.069 0.000 2.246 173 Q HA 0.224 4.563 4.340 -0.001 0.000 0.202 173 Q C -0.926 175.116 176.000 0.071 0.000 0.883 173 Q CA 0.270 56.110 55.803 0.061 0.000 0.952 173 Q CB 0.062 28.828 28.738 0.047 0.000 1.078 173 Q HN 0.582 nan 8.270 nan 0.000 0.493 174 E N 1.053 121.306 120.200 0.088 0.000 2.231 174 E HA 0.234 4.584 4.350 -0.001 0.000 0.277 174 E C -0.862 175.811 176.600 0.122 0.000 0.999 174 E CA -0.658 55.802 56.400 0.101 0.000 0.827 174 E CB 0.754 30.521 29.700 0.112 0.000 1.101 174 E HN 0.016 nan 8.360 nan 0.000 0.393 175 D N 1.442 121.917 120.400 0.126 0.000 2.493 175 D HA 0.024 4.663 4.640 -0.001 0.000 0.240 175 D C -0.671 175.738 176.300 0.181 0.000 1.142 175 D CA 0.070 54.159 54.000 0.149 0.000 0.872 175 D CB 0.372 41.262 40.800 0.150 0.000 1.173 175 D HN 0.146 nan 8.370 nan 0.000 0.467 176 L N 3.633 124.970 121.223 0.190 0.000 2.282 176 L HA 0.336 4.676 4.340 -0.001 0.000 0.288 176 L C -1.006 175.997 176.870 0.221 0.000 1.033 176 L CA -0.795 54.164 54.840 0.198 0.000 0.807 176 L CB 1.271 43.447 42.059 0.196 0.000 1.209 176 L HN 0.291 nan 8.230 nan 0.000 0.423 177 L N 6.258 127.609 121.223 0.213 0.000 2.281 177 L HA 0.564 4.904 4.340 -0.001 0.000 0.285 177 L C -0.968 176.041 176.870 0.231 0.000 1.074 177 L CA 0.219 55.199 54.840 0.233 0.000 0.817 177 L CB 1.203 43.345 42.059 0.139 0.000 1.168 177 L HN 0.453 nan 8.230 nan 0.000 0.434 178 V N 6.752 126.869 119.914 0.338 0.000 2.540 178 V HA 0.509 4.628 4.120 -0.001 0.000 0.302 178 V C -0.320 176.083 176.094 0.514 0.000 1.035 178 V CA -0.506 62.025 62.300 0.385 0.000 0.873 178 V CB 1.913 33.984 31.823 0.414 0.000 0.992 178 V HN 0.653 nan 8.190 nan 0.000 0.428 179 L N 5.460 126.941 121.223 0.430 0.000 2.362 179 L HA 0.734 5.074 4.340 -0.001 0.000 0.275 179 L C -0.719 176.408 176.870 0.427 0.000 0.998 179 L CA -0.251 54.777 54.840 0.314 0.000 0.820 179 L CB 1.743 43.879 42.059 0.129 0.000 1.270 179 L HN 0.861 nan 8.230 nan 0.000 0.415 180 W N 2.050 123.425 121.300 0.125 0.000 3.098 180 W HA 0.949 5.608 4.660 -0.000 0.000 0.367 180 W C -0.620 175.836 176.519 -0.105 0.000 1.163 180 W CA -0.993 56.300 57.345 -0.087 0.000 1.113 180 W CB 1.276 30.588 29.460 -0.247 0.000 1.501 180 W HN 0.587 nan 8.180 nan 0.000 0.598 181 G N 0.470 109.140 108.800 -0.217 0.000 2.692 181 G HA2 0.626 4.586 3.960 -0.001 0.000 0.291 181 G HA3 0.626 4.586 3.960 -0.001 0.000 0.291 181 G C -2.476 172.156 174.900 -0.447 0.000 1.423 181 G CA -1.047 43.733 45.100 -0.532 0.000 0.843 181 G HN 0.882 nan 8.290 nan 0.000 0.486 182 I N -0.386 119.908 120.570 -0.461 0.000 2.846 182 I HA 0.540 4.710 4.170 -0.001 0.000 0.307 182 I C -0.900 174.912 176.117 -0.509 0.000 1.053 182 I CA -1.161 59.904 61.300 -0.392 0.000 1.050 182 I CB 2.449 40.299 38.000 -0.251 0.000 1.239 182 I HN 0.654 nan 8.210 nan 0.000 0.439 183 H N 5.632 124.405 119.070 -0.494 0.000 2.511 183 H HA 0.359 4.915 4.556 -0.001 0.000 0.328 183 H C -1.304 173.889 175.328 -0.226 0.000 1.044 183 H CA -0.837 54.966 56.048 -0.409 0.000 1.212 183 H CB 0.812 30.403 29.762 -0.285 0.000 1.428 183 H HN 0.544 nan 8.280 nan 0.000 0.483 184 H N 6.444 125.368 119.070 -0.244 0.000 2.690 184 H HA 0.225 4.780 4.556 -0.001 0.000 0.289 184 H C -2.323 172.756 175.328 -0.414 0.000 1.089 184 H CA -2.454 53.436 56.048 -0.263 0.000 1.299 184 H CB 0.945 30.659 29.762 -0.080 0.000 1.405 184 H HN 0.563 nan 8.280 nan 0.000 0.463 185 P HA -0.020 nan 4.420 nan 0.000 0.273 185 P C 0.944 178.257 177.300 0.022 0.000 1.250 185 P CA -0.351 62.617 63.100 -0.220 0.000 0.793 185 P CB 1.034 32.702 31.700 -0.053 0.000 1.011 186 N N 0.058 118.821 118.700 0.104 0.000 2.387 186 N HA -0.038 4.702 4.740 -0.001 0.000 0.176 186 N C -0.261 175.285 175.510 0.061 0.000 1.022 186 N CA 0.761 53.862 53.050 0.086 0.000 0.883 186 N CB -0.794 37.754 38.487 0.102 0.000 1.019 186 N HN 0.422 nan 8.380 nan 0.000 0.435 187 D N -1.990 118.451 120.400 0.067 0.000 2.433 187 D HA 0.617 5.257 4.640 -0.001 0.000 0.236 187 D C 0.757 177.086 176.300 0.048 0.000 1.026 187 D CA -0.599 53.432 54.000 0.051 0.000 0.884 187 D CB 1.591 42.420 40.800 0.048 0.000 1.384 187 D HN 0.112 nan 8.370 nan 0.000 0.477 188 A N 1.559 124.401 122.820 0.036 0.000 2.009 188 A HA -0.120 4.199 4.320 -0.001 0.000 0.222 188 A C 2.018 179.626 177.584 0.041 0.000 1.175 188 A CA 2.608 54.665 52.037 0.033 0.000 0.651 188 A CB -1.147 17.868 19.000 0.025 0.000 0.815 188 A HN 0.772 nan 8.150 nan 0.000 0.459 189 A N -1.384 121.461 122.820 0.042 0.000 1.956 189 A HA 0.113 4.433 4.320 -0.001 0.000 0.212 189 A C 1.888 179.501 177.584 0.049 0.000 1.188 189 A CA 1.162 53.223 52.037 0.040 0.000 0.675 189 A CB -0.354 18.664 19.000 0.030 0.000 0.845 189 A HN 0.592 nan 8.150 nan 0.000 0.455 190 E N -0.286 119.954 120.200 0.066 0.000 2.065 190 E HA -0.359 3.990 4.350 -0.001 0.000 0.201 190 E C 2.119 178.783 176.600 0.106 0.000 1.016 190 E CA 1.864 58.318 56.400 0.089 0.000 0.818 190 E CB -0.129 29.651 29.700 0.134 0.000 0.749 190 E HN 0.531 nan 8.360 nan 0.000 0.453 191 Q N 0.247 120.129 119.800 0.136 0.000 2.047 191 Q HA -0.214 4.125 4.340 -0.001 0.000 0.211 191 Q C 2.099 178.201 176.000 0.169 0.000 1.005 191 Q CA 3.069 58.993 55.803 0.203 0.000 0.866 191 Q CB -0.997 27.813 28.738 0.120 0.000 0.938 191 Q HN 0.305 nan 8.270 nan 0.000 0.414 192 T N 0.561 115.169 114.554 0.089 0.000 2.708 192 T HA -0.171 4.179 4.350 -0.001 0.000 0.266 192 T C 1.652 176.365 174.700 0.022 0.000 1.037 192 T CA 1.617 63.751 62.100 0.057 0.000 1.146 192 T CB -0.339 68.552 68.868 0.039 0.000 0.865 192 T HN 0.425 nan 8.240 nan 0.000 0.435 193 K N 0.620 121.021 120.400 0.001 0.000 2.044 193 K HA -0.099 4.221 4.320 -0.001 0.000 0.210 193 K C 2.122 178.656 176.600 -0.111 0.000 1.049 193 K CA 1.368 57.631 56.287 -0.040 0.000 0.927 193 K CB -0.255 32.224 32.500 -0.034 0.000 0.713 193 K HN 0.288 nan 8.250 nan 0.000 0.443 194 L N -1.099 120.002 121.223 -0.203 0.000 2.127 194 L HA -0.069 4.271 4.340 -0.001 0.000 0.203 194 L C 1.446 178.008 176.870 -0.513 0.000 1.080 194 L CA 0.941 55.473 54.840 -0.514 0.000 0.768 194 L CB -0.101 41.425 42.059 -0.889 0.000 0.924 194 L HN 0.199 nan 8.230 nan 0.000 0.444 195 Y N -2.570 117.769 120.300 0.064 0.000 2.527 195 Y HA 0.231 4.780 4.550 -0.001 0.000 0.247 195 Y C 1.610 177.547 175.900 0.062 0.000 1.138 195 Y CA -0.049 58.098 58.100 0.078 0.000 1.228 195 Y CB 0.491 38.850 38.460 -0.168 0.000 1.252 195 Y HN 0.011 nan 8.280 nan 0.000 0.531 196 Q N 0.166 120.052 119.800 0.145 0.000 2.999 196 Q HA -0.252 4.087 4.340 -0.001 0.000 0.198 196 Q C -0.662 175.384 176.000 0.077 0.000 2.818 196 Q CA 1.896 57.758 55.803 0.098 0.000 0.236 196 Q CB -1.471 27.331 28.738 0.108 0.000 0.201 196 Q HN 0.445 nan 8.270 nan 0.000 0.436 197 N N 2.085 120.820 118.700 0.059 0.000 2.412 197 N HA 0.067 4.806 4.740 -0.001 0.000 0.254 197 N C -1.850 173.662 175.510 0.003 0.000 1.232 197 N CA 0.121 53.177 53.050 0.009 0.000 0.880 197 N CB 0.503 38.962 38.487 -0.048 0.000 1.076 197 N HN 0.400 nan 8.380 nan 0.000 0.458 198 P HA -0.035 nan 4.420 nan 0.000 0.214 198 P C -0.162 177.139 177.300 0.001 0.000 1.167 198 P CA 1.115 64.223 63.100 0.014 0.000 0.882 198 P CB -0.021 31.690 31.700 0.019 0.000 0.777 199 T N -0.040 114.516 114.554 0.004 0.000 2.744 199 T HA 0.534 4.884 4.350 -0.001 0.000 0.291 199 T C 0.195 174.897 174.700 0.004 0.000 0.957 199 T CA -0.494 61.614 62.100 0.013 0.000 1.002 199 T CB 0.861 69.751 68.868 0.036 0.000 0.919 199 T HN 0.182 nan 8.240 nan 0.000 0.468 200 T N 0.063 114.605 114.554 -0.020 0.000 2.858 200 T HA 0.831 5.180 4.350 -0.001 0.000 0.285 200 T C -1.176 173.551 174.700 0.045 0.000 1.052 200 T CA -1.065 60.976 62.100 -0.099 0.000 1.009 200 T CB 1.444 70.147 68.868 -0.274 0.000 1.241 200 T HN 0.921 nan 8.240 nan 0.000 0.542 201 Y N -1.960 118.287 120.300 -0.088 0.000 2.687 201 Y HA 0.731 5.281 4.550 -0.001 0.000 0.338 201 Y C -2.361 173.520 175.900 -0.032 0.000 1.189 201 Y CA -1.806 56.264 58.100 -0.050 0.000 1.097 201 Y CB 0.753 39.193 38.460 -0.034 0.000 1.342 201 Y HN 0.762 nan 8.280 nan 0.000 0.461 202 I N 3.191 123.873 120.570 0.187 0.000 2.447 202 I HA 0.541 4.711 4.170 -0.001 0.000 0.287 202 I C -0.853 175.403 176.117 0.232 0.000 1.023 202 I CA -0.893 60.516 61.300 0.182 0.000 1.083 202 I CB 2.312 40.443 38.000 0.218 0.000 1.245 202 I HN 0.762 nan 8.210 nan 0.000 0.434 203 S N 6.043 121.883 115.700 0.233 0.000 2.530 203 S HA 0.748 5.217 4.470 -0.001 0.000 0.322 203 S C -0.771 173.857 174.600 0.046 0.000 1.085 203 S CA -0.631 57.650 58.200 0.134 0.000 1.096 203 S CB 1.503 64.781 63.200 0.130 0.000 0.988 203 S HN 0.277 nan 8.310 nan 0.000 0.466 204 V N 2.643 122.530 119.914 -0.045 0.000 2.459 204 V HA 0.884 5.004 4.120 -0.001 0.000 0.295 204 V C 0.706 176.675 176.094 -0.208 0.000 1.029 204 V CA -0.405 61.755 62.300 -0.234 0.000 0.874 204 V CB 1.402 32.997 31.823 -0.380 0.000 0.985 204 V HN 1.117 nan 8.190 nan 0.000 0.438 205 G N 2.002 110.635 108.800 -0.277 0.000 2.542 205 G HA2 0.784 4.744 3.960 -0.001 0.000 0.311 205 G HA3 0.784 4.744 3.960 -0.001 0.000 0.311 205 G C -0.502 174.283 174.900 -0.191 0.000 1.298 205 G CA -0.017 44.975 45.100 -0.180 0.000 0.973 205 G HN 0.937 nan 8.290 nan 0.000 0.487 206 T N -2.455 112.033 114.554 -0.110 0.000 2.654 206 T HA 0.516 4.866 4.350 -0.001 0.000 0.289 206 T C 1.713 176.388 174.700 -0.042 0.000 1.062 206 T CA 0.539 62.594 62.100 -0.075 0.000 1.041 206 T CB 0.999 69.845 68.868 -0.038 0.000 1.417 206 T HN 0.782 nan 8.240 nan 0.000 0.510 207 S N 0.423 116.109 115.700 -0.023 0.000 2.387 207 S HA -0.124 4.346 4.470 -0.001 0.000 0.230 207 S C 1.863 176.460 174.600 -0.005 0.000 1.035 207 S CA 1.950 60.143 58.200 -0.012 0.000 1.014 207 S CB -1.247 61.953 63.200 -0.001 0.000 0.836 207 S HN 1.203 nan 8.310 nan 0.000 0.466 208 T N -2.346 112.210 114.554 0.003 0.000 3.003 208 T HA 0.421 4.771 4.350 -0.001 0.000 0.261 208 T C 0.056 174.760 174.700 0.007 0.000 1.003 208 T CA -0.486 61.620 62.100 0.010 0.000 0.917 208 T CB -0.120 68.763 68.868 0.024 0.000 1.084 208 T HN 0.174 nan 8.240 nan 0.000 0.522 209 L N 3.220 124.441 121.223 -0.004 0.000 2.272 209 L HA 0.672 5.012 4.340 -0.001 0.000 0.289 209 L C -0.685 176.168 176.870 -0.028 0.000 1.032 209 L CA -0.627 54.209 54.840 -0.006 0.000 0.810 209 L CB 1.174 43.233 42.059 -0.001 0.000 1.205 209 L HN 0.251 nan 8.230 nan 0.000 0.422 210 N N 3.938 122.629 118.700 -0.014 0.000 2.841 210 N HA 0.254 4.994 4.740 -0.001 0.000 0.257 210 N C -1.300 174.202 175.510 -0.013 0.000 1.396 210 N CA -0.384 52.653 53.050 -0.022 0.000 0.823 210 N CB 0.532 39.008 38.487 -0.018 0.000 1.162 210 N HN 0.690 nan 8.380 nan 0.000 0.503 211 Q N 1.952 121.741 119.800 -0.018 0.000 2.340 211 Q HA 0.432 4.772 4.340 -0.001 0.000 0.268 211 Q C -1.165 174.830 176.000 -0.009 0.000 1.031 211 Q CA -0.817 54.983 55.803 -0.004 0.000 0.804 211 Q CB 1.291 30.044 28.738 0.024 0.000 1.286 211 Q HN 0.351 nan 8.270 nan 0.000 0.448 212 R N 5.166 125.662 120.500 -0.007 0.000 2.412 212 R HA 0.382 4.722 4.340 -0.001 0.000 0.304 212 R C -1.146 175.168 176.300 0.023 0.000 1.066 212 R CA -0.345 55.762 56.100 0.012 0.000 0.923 212 R CB 0.614 30.894 30.300 -0.034 0.000 1.156 212 R HN 0.670 nan 8.270 nan 0.000 0.513 213 L N 3.241 124.483 121.223 0.033 0.000 2.399 213 L HA 0.600 4.939 4.340 -0.001 0.000 0.266 213 L C -0.156 176.772 176.870 0.096 0.000 1.114 213 L CA -0.807 54.048 54.840 0.024 0.000 0.804 213 L CB 1.590 43.615 42.059 -0.057 0.000 1.146 213 L HN 0.249 nan 8.230 nan 0.000 0.451 214 V N 3.237 123.210 119.914 0.098 0.000 2.711 214 V HA 0.493 4.612 4.120 -0.001 0.000 0.304 214 V C -2.453 173.696 176.094 0.093 0.000 1.097 214 V CA -1.496 60.860 62.300 0.095 0.000 0.906 214 V CB 2.505 34.372 31.823 0.074 0.000 1.015 214 V HN 0.544 nan 8.190 nan 0.000 0.427 215 P HA 0.430 nan 4.420 nan 0.000 0.272 215 P C -1.048 176.240 177.300 -0.019 0.000 1.240 215 P CA -0.299 62.904 63.100 0.171 0.000 0.791 215 P CB 0.367 32.093 31.700 0.043 0.000 0.978 216 R N 1.093 121.509 120.500 -0.141 0.000 2.681 216 R HA 0.344 4.683 4.340 -0.001 0.000 0.277 216 R C -0.471 175.749 176.300 -0.133 0.000 1.563 216 R CA -0.347 55.572 56.100 -0.301 0.000 1.673 216 R CB -0.360 29.503 30.300 -0.729 0.000 1.258 216 R HN 0.455 nan 8.270 nan 0.000 0.650 217 I N 2.393 122.930 120.570 -0.055 0.000 2.671 217 I HA 0.078 4.248 4.170 -0.001 0.000 0.285 217 I C 0.373 176.482 176.117 -0.014 0.000 1.148 217 I CA 0.541 61.831 61.300 -0.017 0.000 1.386 217 I CB 0.439 38.438 38.000 -0.002 0.000 1.406 217 I HN 0.416 nan 8.210 nan 0.000 0.540 218 A N 4.497 127.318 122.820 0.003 0.000 2.606 218 A HA 0.682 5.002 4.320 -0.001 0.000 0.293 218 A C -0.454 177.145 177.584 0.024 0.000 1.082 218 A CA -0.582 51.459 52.037 0.006 0.000 0.685 218 A CB 1.547 20.542 19.000 -0.009 0.000 1.284 218 A HN 0.464 nan 8.150 nan 0.000 0.408 219 T N 2.147 116.713 114.554 0.021 0.000 2.738 219 T HA 0.595 4.944 4.350 -0.001 0.000 0.298 219 T C -0.144 174.571 174.700 0.025 0.000 0.962 219 T CA -0.164 61.952 62.100 0.027 0.000 0.972 219 T CB -0.155 68.726 68.868 0.022 0.000 0.928 219 T HN 0.728 nan 8.240 nan 0.000 0.474 220 R N 1.011 121.530 120.500 0.031 0.000 2.680 220 R HA 0.576 4.915 4.340 -0.001 0.000 0.269 220 R C -0.829 175.487 176.300 0.026 0.000 1.026 220 R CA -1.044 55.073 56.100 0.028 0.000 0.889 220 R CB 0.648 30.968 30.300 0.034 0.000 1.241 220 R HN 0.353 nan 8.270 nan 0.000 0.463 221 S N 1.542 117.254 115.700 0.020 0.000 4.273 221 S HA -0.179 4.291 4.470 -0.001 0.000 0.512 221 S C 0.064 174.670 174.600 0.011 0.000 1.063 221 S CA 0.580 58.789 58.200 0.015 0.000 0.904 221 S CB -0.217 62.991 63.200 0.013 0.000 0.778 221 S HN 0.461 nan 8.310 nan 0.000 0.467 222 K N 2.089 122.494 120.400 0.008 0.000 2.484 222 K HA 0.254 4.573 4.320 -0.001 0.000 0.280 222 K C -0.673 175.921 176.600 -0.009 0.000 1.013 222 K CA 0.243 56.530 56.287 -0.000 0.000 1.029 222 K CB 0.344 32.846 32.500 0.004 0.000 0.902 222 K HN 0.376 nan 8.250 nan 0.000 0.481 223 V N 5.293 125.191 119.914 -0.027 0.000 2.697 223 V HA 0.121 4.240 4.120 -0.001 0.000 0.300 223 V C -1.003 175.057 176.094 -0.057 0.000 1.115 223 V CA -0.995 61.287 62.300 -0.030 0.000 0.912 223 V CB 1.729 33.540 31.823 -0.021 0.000 1.024 223 V HN 0.997 nan 8.190 nan 0.000 0.431 224 N N 3.873 122.550 118.700 -0.038 0.000 2.705 224 N HA -0.192 4.548 4.740 -0.001 0.000 0.255 224 N C 1.136 176.617 175.510 -0.049 0.000 1.008 224 N CA 1.582 54.608 53.050 -0.040 0.000 0.742 224 N CB -0.768 37.690 38.487 -0.047 0.000 0.906 224 N HN 1.635 nan 8.380 nan 0.000 0.541 225 G N -0.968 107.814 108.800 -0.029 0.000 2.321 225 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.287 225 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.287 225 G C -0.035 174.846 174.900 -0.030 0.000 1.018 225 G CA 1.077 46.167 45.100 -0.017 0.000 0.855 225 G HN 0.625 nan 8.290 nan 0.000 0.507 226 Q N -1.273 118.485 119.800 -0.069 0.000 2.372 226 Q HA 0.751 5.091 4.340 -0.001 0.000 0.273 226 Q C 0.607 176.573 176.000 -0.057 0.000 1.078 226 Q CA -0.333 55.406 55.803 -0.106 0.000 0.806 226 Q CB 1.885 30.414 28.738 -0.348 0.000 1.332 226 Q HN 0.038 nan 8.270 nan 0.000 0.435 227 S N 0.170 115.878 115.700 0.014 0.000 2.540 227 S HA 0.371 4.840 4.470 -0.001 0.000 0.222 227 S C 0.328 174.990 174.600 0.103 0.000 1.008 227 S CA 0.216 58.446 58.200 0.051 0.000 0.939 227 S CB 0.700 63.937 63.200 0.062 0.000 0.865 227 S HN 0.683 nan 8.310 nan 0.000 0.499 228 G N 1.263 110.167 108.800 0.172 0.000 2.557 228 G HA2 0.647 4.607 3.960 -0.001 0.000 0.302 228 G HA3 0.647 4.607 3.960 -0.001 0.000 0.302 228 G C -0.744 174.339 174.900 0.304 0.000 1.311 228 G CA -0.579 44.709 45.100 0.314 0.000 1.030 228 G HN 0.115 nan 8.290 nan 0.000 0.509 229 R N -0.153 120.600 120.500 0.422 0.000 2.564 229 R HA 0.302 4.642 4.340 -0.001 0.000 0.284 229 R C -0.783 175.686 176.300 0.281 0.000 1.031 229 R CA -0.909 55.407 56.100 0.360 0.000 0.904 229 R CB 1.910 32.347 30.300 0.228 0.000 1.199 229 R HN 0.367 nan 8.270 nan 0.000 0.443 230 M N 1.439 121.189 119.600 0.251 0.000 2.255 230 M HA 0.285 4.764 4.480 -0.001 0.000 0.336 230 M C 0.351 176.470 176.300 -0.302 0.000 1.135 230 M CA 0.173 55.333 55.300 -0.232 0.000 1.145 230 M CB 0.362 32.808 32.600 -0.257 0.000 1.473 230 M HN 0.475 nan 8.290 nan 0.000 0.462 231 E N 2.187 122.034 120.200 -0.588 0.000 2.502 231 E HA 0.359 4.709 4.350 -0.001 0.000 0.261 231 E C -1.718 174.602 176.600 -0.467 0.000 0.974 231 E CA -0.130 56.060 56.400 -0.349 0.000 0.795 231 E CB 0.872 30.504 29.700 -0.114 0.000 1.385 231 E HN 0.406 nan 8.360 nan 0.000 0.400 232 F N 2.866 122.521 119.950 -0.493 0.000 2.371 232 F HA 0.498 5.024 4.527 -0.001 0.000 0.329 232 F C 0.068 175.368 175.800 -0.833 0.000 1.107 232 F CA -0.017 57.569 58.000 -0.691 0.000 1.137 232 F CB 0.729 39.065 39.000 -1.106 0.000 1.214 232 F HN 0.332 nan 8.300 nan 0.000 0.536 233 F N 1.030 120.569 119.950 -0.686 0.000 2.613 233 F HA 0.546 5.073 4.527 -0.000 0.000 0.314 233 F C -0.842 174.410 175.800 -0.914 0.000 1.075 233 F CA -1.278 56.222 58.000 -0.834 0.000 0.945 233 F CB 1.890 40.124 39.000 -1.277 0.000 1.310 233 F HN 0.461 nan 8.300 nan 0.000 0.467 234 W N -0.062 120.940 121.300 -0.497 0.000 3.075 234 W HA 0.783 5.443 4.660 -0.000 0.000 0.334 234 W C -1.874 174.718 176.519 0.122 0.000 1.243 234 W CA -1.058 56.182 57.345 -0.175 0.000 1.170 234 W CB 1.394 30.908 29.460 0.089 0.000 1.452 234 W HN 0.613 nan 8.180 nan 0.000 0.572 235 T N 0.873 115.768 114.554 0.569 0.000 2.802 235 T HA 0.499 4.848 4.350 -0.001 0.000 0.311 235 T C -1.848 173.153 174.700 0.502 0.000 1.405 235 T CA -0.517 61.831 62.100 0.413 0.000 1.016 235 T CB 1.901 70.997 68.868 0.380 0.000 1.352 235 T HN 0.309 nan 8.240 nan 0.000 0.498 236 I N 2.915 123.722 120.570 0.394 0.000 2.312 236 I HA 0.451 4.620 4.170 -0.001 0.000 0.290 236 I C -0.534 175.722 176.117 0.231 0.000 1.008 236 I CA -0.401 61.093 61.300 0.324 0.000 1.226 236 I CB 1.340 39.526 38.000 0.309 0.000 1.371 236 I HN 0.376 nan 8.210 nan 0.000 0.468 237 L N 8.329 129.683 121.223 0.219 0.000 2.261 237 L HA 0.367 4.707 4.340 -0.001 0.000 0.289 237 L C 0.161 177.121 176.870 0.150 0.000 1.059 237 L CA -0.191 54.752 54.840 0.171 0.000 0.816 237 L CB -0.137 42.036 42.059 0.191 0.000 1.191 237 L HN 0.374 nan 8.230 nan 0.000 0.431 238 K N 5.741 126.210 120.400 0.116 0.000 2.440 238 K HA 0.162 4.481 4.320 -0.001 0.000 0.270 238 K C -2.359 174.293 176.600 0.087 0.000 0.980 238 K CA -1.257 55.088 56.287 0.096 0.000 0.953 238 K CB -0.045 32.499 32.500 0.073 0.000 0.925 238 K HN 0.403 nan 8.250 nan 0.000 0.497 239 P HA 0.167 nan 4.420 nan 0.000 0.293 239 P C -0.266 177.059 177.300 0.042 0.000 1.313 239 P CA -0.074 63.069 63.100 0.072 0.000 0.787 239 P CB 0.536 32.281 31.700 0.074 0.000 0.910 240 N N 1.235 119.949 118.700 0.023 0.000 3.327 240 N HA -0.114 4.626 4.740 -0.001 0.000 0.247 240 N C -1.279 174.223 175.510 -0.013 0.000 1.142 240 N CA 0.576 53.623 53.050 -0.005 0.000 0.762 240 N CB -1.193 37.296 38.487 0.003 0.000 1.143 240 N HN 0.599 nan 8.380 nan 0.000 0.553 241 D N -0.346 120.048 120.400 -0.011 0.000 2.753 241 D HA 0.732 5.371 4.640 -0.001 0.000 0.224 241 D C -1.149 175.138 176.300 -0.023 0.000 1.213 241 D CA -0.127 53.865 54.000 -0.013 0.000 0.833 241 D CB 1.625 42.433 40.800 0.013 0.000 1.607 241 D HN 0.255 nan 8.370 nan 0.000 0.463 242 A N 2.947 125.741 122.820 -0.043 0.000 2.330 242 A HA 0.644 4.964 4.320 -0.001 0.000 0.327 242 A C -0.614 176.933 177.584 -0.062 0.000 1.155 242 A CA -0.753 51.248 52.037 -0.059 0.000 0.803 242 A CB 0.611 19.558 19.000 -0.090 0.000 1.208 242 A HN 0.671 nan 8.150 nan 0.000 0.477 243 I N 2.106 122.643 120.570 -0.056 0.000 2.440 243 I HA 0.287 4.457 4.170 -0.001 0.000 0.294 243 I C -0.781 175.147 176.117 -0.314 0.000 0.995 243 I CA -0.591 60.571 61.300 -0.229 0.000 1.306 243 I CB 0.891 38.703 38.000 -0.313 0.000 1.407 243 I HN 0.600 nan 8.210 nan 0.000 0.501 244 N N 7.782 126.224 118.700 -0.430 0.000 2.623 244 N HA 0.313 5.053 4.740 -0.001 0.000 0.256 244 N C -1.219 174.097 175.510 -0.325 0.000 1.045 244 N CA -0.242 52.636 53.050 -0.288 0.000 0.863 244 N CB 1.041 39.432 38.487 -0.160 0.000 1.182 244 N HN 0.379 nan 8.380 nan 0.000 0.523 245 F N 0.838 120.726 119.950 -0.103 0.000 2.380 245 F HA 0.324 4.851 4.527 -0.001 0.000 0.325 245 F C 0.947 176.643 175.800 -0.172 0.000 1.136 245 F CA -0.206 57.699 58.000 -0.158 0.000 1.171 245 F CB 1.211 40.117 39.000 -0.157 0.000 1.230 245 F HN 0.220 nan 8.300 nan 0.000 0.554 246 E N 1.160 121.378 120.200 0.030 0.000 2.506 246 E HA 0.345 4.694 4.350 -0.001 0.000 0.308 246 E C -1.730 174.798 176.600 -0.120 0.000 0.931 246 E CA -0.313 56.064 56.400 -0.039 0.000 0.800 246 E CB 1.601 31.340 29.700 0.065 0.000 1.292 246 E HN 0.474 nan 8.360 nan 0.000 0.401 247 S N 2.308 117.851 115.700 -0.262 0.000 2.537 247 S HA 0.341 4.811 4.470 -0.001 0.000 0.270 247 S C -0.907 173.550 174.600 -0.239 0.000 1.142 247 S CA -0.653 57.343 58.200 -0.340 0.000 0.870 247 S CB 0.830 63.863 63.200 -0.279 0.000 1.112 247 S HN 0.627 nan 8.310 nan 0.000 0.466 248 N N 1.712 120.143 118.700 -0.448 0.000 2.234 248 N HA 0.381 5.121 4.740 -0.001 0.000 0.227 248 N C 0.103 175.189 175.510 -0.707 0.000 1.151 248 N CA 0.260 53.141 53.050 -0.281 0.000 0.865 248 N CB 0.847 39.153 38.487 -0.302 0.000 1.066 248 N HN 0.884 nan 8.380 nan 0.000 0.515 249 G N -0.222 108.031 108.800 -0.912 0.000 2.386 249 G HA2 0.309 4.269 3.960 -0.001 0.000 0.302 249 G HA3 0.309 4.269 3.960 -0.001 0.000 0.302 249 G C -0.773 173.600 174.900 -0.878 0.000 1.629 249 G CA -0.498 43.840 45.100 -1.271 0.000 0.917 249 G HN 0.058 nan 8.290 nan 0.000 0.676 250 N N -2.053 115.890 118.700 -1.261 0.000 2.984 250 N HA -0.195 4.544 4.740 -0.001 0.000 0.227 250 N C 0.130 175.494 175.510 -0.244 0.000 0.903 250 N CA 1.145 53.650 53.050 -0.908 0.000 0.995 250 N CB -1.287 36.829 38.487 -0.618 0.000 1.065 250 N HN 0.819 nan 8.380 nan 0.000 0.585 251 F N 3.021 122.824 119.950 -0.246 0.000 2.541 251 F HA 0.247 4.774 4.527 -0.000 0.000 0.378 251 F C 0.473 176.211 175.800 -0.103 0.000 1.068 251 F CA -0.470 57.432 58.000 -0.162 0.000 1.199 251 F CB 0.344 39.242 39.000 -0.169 0.000 1.091 251 F HN -0.061 nan 8.300 nan 0.000 0.555 252 I N 6.721 126.944 120.570 -0.579 0.000 2.325 252 I HA 0.298 4.468 4.170 -0.001 0.000 0.291 252 I C 0.439 176.066 176.117 -0.816 0.000 1.019 252 I CA -0.555 60.474 61.300 -0.453 0.000 1.302 252 I CB 0.224 38.032 38.000 -0.320 0.000 1.401 252 I HN 0.620 nan 8.210 nan 0.000 0.485 253 A N 9.161 131.772 122.820 -0.348 0.000 2.327 253 A HA 0.639 4.959 4.320 -0.001 0.000 0.283 253 A C -2.377 175.217 177.584 0.017 0.000 1.127 253 A CA -1.401 50.583 52.037 -0.089 0.000 0.810 253 A CB -0.006 19.155 19.000 0.268 0.000 1.066 253 A HN 0.458 nan 8.150 nan 0.000 0.492 254 P HA 0.061 nan 4.420 nan 0.000 0.264 254 P C 0.251 177.644 177.300 0.155 0.000 1.193 254 P CA 0.388 63.574 63.100 0.142 0.000 0.763 254 P CB 0.795 32.617 31.700 0.203 0.000 0.810 255 E N 2.412 122.673 120.200 0.102 0.000 2.306 255 E HA 0.027 4.376 4.350 -0.001 0.000 0.201 255 E C -0.402 176.001 176.600 -0.329 0.000 0.874 255 E CA 0.321 56.681 56.400 -0.066 0.000 0.972 255 E CB 0.264 29.935 29.700 -0.048 0.000 0.957 255 E HN 0.408 nan 8.360 nan 0.000 0.492 256 Y N -0.274 119.997 120.300 -0.049 0.000 2.524 256 Y HA 0.664 5.214 4.550 -0.000 0.000 0.344 256 Y C -0.028 175.738 175.900 -0.222 0.000 1.012 256 Y CA -0.827 57.176 58.100 -0.161 0.000 1.068 256 Y CB 2.100 40.422 38.460 -0.231 0.000 1.249 256 Y HN 0.011 nan 8.280 nan 0.000 0.468 257 A N 0.918 123.673 122.820 -0.108 0.000 2.435 257 A HA 0.799 5.119 4.320 -0.001 0.000 0.296 257 A C -2.226 175.169 177.584 -0.315 0.000 1.147 257 A CA -0.745 51.197 52.037 -0.157 0.000 0.775 257 A CB 0.942 19.889 19.000 -0.089 0.000 1.340 257 A HN 0.711 nan 8.150 nan 0.000 0.427 258 Y N 0.510 120.728 120.300 -0.137 0.000 2.328 258 Y HA 0.426 4.976 4.550 -0.000 0.000 0.337 258 Y C 0.380 176.247 175.900 -0.054 0.000 0.966 258 Y CA -0.196 57.752 58.100 -0.254 0.000 1.136 258 Y CB 1.896 39.859 38.460 -0.827 0.000 1.170 258 Y HN 0.596 nan 8.280 nan 0.000 0.470 259 K N 4.073 124.598 120.400 0.209 0.000 2.276 259 K HA 0.377 4.697 4.320 -0.001 0.000 0.285 259 K C -0.700 176.109 176.600 0.349 0.000 1.062 259 K CA -0.220 56.204 56.287 0.227 0.000 0.918 259 K CB 0.641 33.234 32.500 0.155 0.000 1.055 259 K HN 0.604 nan 8.250 nan 0.000 0.477 260 I N 4.069 124.831 120.570 0.321 0.000 2.471 260 I HA -0.001 4.168 4.170 -0.001 0.000 0.286 260 I C -0.279 175.910 176.117 0.120 0.000 1.079 260 I CA -0.315 61.160 61.300 0.291 0.000 1.398 260 I CB 0.986 39.135 38.000 0.248 0.000 1.403 260 I HN 0.265 nan 8.210 nan 0.000 0.530 261 V N 6.851 126.775 119.914 0.017 0.000 2.204 261 V HA 0.154 4.273 4.120 -0.001 0.000 0.264 261 V C 1.031 177.067 176.094 -0.097 0.000 1.106 261 V CA -0.749 61.544 62.300 -0.011 0.000 0.947 261 V CB 0.300 32.158 31.823 0.059 0.000 1.164 261 V HN 0.715 nan 8.190 nan 0.000 0.461 262 K N 2.426 122.787 120.400 -0.065 0.000 2.675 262 K HA -0.098 4.221 4.320 -0.001 0.000 0.194 262 K C 1.614 178.147 176.600 -0.112 0.000 1.029 262 K CA 0.095 56.329 56.287 -0.087 0.000 0.980 262 K CB -0.036 32.447 32.500 -0.029 0.000 0.803 262 K HN 0.499 nan 8.250 nan 0.000 0.493 263 K N -0.347 119.974 120.400 -0.132 0.000 2.317 263 K HA -0.248 4.072 4.320 -0.001 0.000 0.211 263 K C 1.087 177.612 176.600 -0.126 0.000 1.018 263 K CA 1.708 57.913 56.287 -0.137 0.000 0.925 263 K CB -1.196 31.186 32.500 -0.198 0.000 0.877 263 K HN 0.576 nan 8.250 nan 0.000 0.490 264 G N 1.088 109.800 108.800 -0.147 0.000 2.712 264 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.686 264 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.686 264 G C -1.006 173.831 174.900 -0.106 0.000 1.321 264 G CA -0.168 44.866 45.100 -0.111 0.000 0.813 264 G HN 0.344 nan 8.290 nan 0.000 0.599 265 D N -1.030 119.324 120.400 -0.077 0.000 3.639 265 D HA 0.006 4.646 4.640 -0.001 0.000 0.253 265 D C 0.067 176.347 176.300 -0.033 0.000 1.049 265 D CA 1.730 55.699 54.000 -0.051 0.000 1.059 265 D CB -1.370 39.403 40.800 -0.045 0.000 0.953 265 D HN 1.001 nan 8.370 nan 0.000 0.420 266 S N -0.744 114.949 115.700 -0.012 0.000 2.819 266 S HA 0.824 5.294 4.470 -0.001 0.000 0.299 266 S C -1.077 173.561 174.600 0.064 0.000 1.192 266 S CA -0.132 58.106 58.200 0.063 0.000 0.847 266 S CB 2.749 66.011 63.200 0.104 0.000 1.224 266 S HN 0.267 nan 8.310 nan 0.000 0.537 267 T N 1.008 115.636 114.554 0.123 0.000 2.957 267 T HA 0.466 4.816 4.350 -0.001 0.000 0.336 267 T C -1.654 173.097 174.700 0.085 0.000 1.462 267 T CA -0.440 61.699 62.100 0.066 0.000 1.073 267 T CB 0.760 69.638 68.868 0.017 0.000 1.319 267 T HN 0.454 nan 8.240 nan 0.000 0.485 268 I N 4.231 124.811 120.570 0.017 0.000 2.307 268 I HA 0.430 4.600 4.170 -0.001 0.000 0.289 268 I C 0.550 176.655 176.117 -0.020 0.000 1.021 268 I CA -0.473 60.815 61.300 -0.019 0.000 1.224 268 I CB 0.875 38.830 38.000 -0.076 0.000 1.376 268 I HN 0.519 nan 8.210 nan 0.000 0.470 269 M N 4.990 124.587 119.600 -0.005 0.000 2.573 269 M HA 0.591 5.070 4.480 -0.001 0.000 0.309 269 M C -0.909 175.364 176.300 -0.046 0.000 1.202 269 M CA -0.745 54.532 55.300 -0.038 0.000 0.975 269 M CB 1.364 33.913 32.600 -0.085 0.000 1.600 269 M HN 0.231 nan 8.290 nan 0.000 0.479 270 K N 1.703 122.070 120.400 -0.055 0.000 2.281 270 K HA 0.484 4.803 4.320 -0.001 0.000 0.272 270 K C -1.156 175.410 176.600 -0.058 0.000 1.048 270 K CA -0.282 55.977 56.287 -0.046 0.000 0.898 270 K CB 1.608 34.092 32.500 -0.027 0.000 1.128 270 K HN 0.760 nan 8.250 nan 0.000 0.460 271 S N 2.317 117.990 115.700 -0.045 0.000 2.720 271 S HA 0.113 4.583 4.470 -0.001 0.000 0.278 271 S C 0.051 174.637 174.600 -0.022 0.000 1.172 271 S CA -0.607 57.567 58.200 -0.042 0.000 1.019 271 S CB 0.919 64.094 63.200 -0.040 0.000 1.049 271 S HN 0.588 nan 8.310 nan 0.000 0.483 272 E N 2.908 123.098 120.200 -0.016 0.000 2.485 272 E HA 0.114 4.464 4.350 -0.001 0.000 0.194 272 E C -0.232 176.368 176.600 0.001 0.000 1.098 272 E CA 0.248 56.645 56.400 -0.005 0.000 0.878 272 E CB 0.149 29.848 29.700 -0.001 0.000 0.939 272 E HN 0.508 nan 8.360 nan 0.000 0.503 273 L N 1.462 122.685 121.223 -0.001 0.000 2.326 273 L HA 0.156 4.495 4.340 -0.001 0.000 0.278 273 L C 0.558 177.442 176.870 0.024 0.000 1.092 273 L CA -0.223 54.622 54.840 0.007 0.000 0.810 273 L CB 1.141 43.198 42.059 -0.002 0.000 1.153 273 L HN -0.029 nan 8.230 nan 0.000 0.439 274 E N 1.173 121.392 120.200 0.030 0.000 2.392 274 E HA 0.025 4.375 4.350 -0.001 0.000 0.256 274 E C -0.951 175.698 176.600 0.082 0.000 1.145 274 E CA -0.342 56.093 56.400 0.058 0.000 0.929 274 E CB 0.679 30.410 29.700 0.052 0.000 0.998 274 E HN 0.344 nan 8.360 nan 0.000 0.442 275 Y N 0.100 120.397 120.300 -0.005 0.000 2.578 275 Y HA 0.171 4.720 4.550 -0.000 0.000 0.339 275 Y C 1.001 176.903 175.900 0.002 0.000 1.231 275 Y CA 0.839 58.936 58.100 -0.005 0.000 1.461 275 Y CB 0.802 39.250 38.460 -0.019 0.000 1.323 275 Y HN 0.510 nan 8.280 nan 0.000 0.590 276 G N 2.631 110.928 108.800 -0.839 0.000 3.441 276 G HA2 0.031 3.991 3.960 -0.001 0.000 0.263 276 G HA3 0.031 3.991 3.960 -0.001 0.000 0.263 276 G C -0.436 174.143 174.900 -0.536 0.000 1.014 276 G CA -0.211 44.584 45.100 -0.507 0.000 0.833 276 G HN 0.833 nan 8.290 nan 0.000 0.514 277 N N -0.479 117.644 118.700 -0.961 0.000 2.681 277 N HA -0.179 4.561 4.740 -0.001 0.000 0.259 277 N C -0.187 175.223 175.510 -0.167 0.000 1.066 277 N CA 0.885 53.751 53.050 -0.307 0.000 0.717 277 N CB -1.610 36.857 38.487 -0.034 0.000 0.885 277 N HN 0.665 nan 8.380 nan 0.000 0.547 278 c N -1.913 116.583 118.600 -0.173 0.000 3.288 278 c HA 0.791 5.360 4.570 -0.001 0.000 0.318 278 c C -0.236 173.842 174.090 -0.020 0.000 1.356 278 c CA -1.336 54.948 56.329 -0.075 0.000 1.359 278 c CB 1.769 44.227 42.510 -0.087 0.000 1.688 278 c HN 0.475 nan 8.230 nan 0.000 0.467 279 N N -0.436 118.264 118.700 -0.000 0.000 2.432 279 N HA 0.859 5.598 4.740 -0.001 0.000 0.292 279 N C -0.987 174.529 175.510 0.010 0.000 1.193 279 N CA 0.239 53.301 53.050 0.020 0.000 0.878 279 N CB 2.199 40.700 38.487 0.023 0.000 1.252 279 N HN 1.105 nan 8.380 nan 0.000 0.520 280 T N -0.223 114.342 114.554 0.019 0.000 2.907 280 T HA 0.306 4.655 4.350 -0.001 0.000 0.344 280 T C -0.712 173.991 174.700 0.005 0.000 1.675 280 T CA -0.449 61.654 62.100 0.005 0.000 1.076 280 T CB 0.595 69.461 68.868 -0.003 0.000 1.483 280 T HN 0.526 nan 8.240 nan 0.000 0.487 281 K N 0.579 120.972 120.400 -0.012 0.000 2.358 281 K HA 0.436 4.756 4.320 -0.001 0.000 0.200 281 K C -0.218 176.361 176.600 -0.035 0.000 1.030 281 K CA -0.084 56.194 56.287 -0.015 0.000 1.097 281 K CB 0.626 33.116 32.500 -0.016 0.000 0.862 281 K HN 0.438 nan 8.250 nan 0.000 0.534 282 c N 0.916 119.483 118.600 -0.054 0.000 2.931 282 c HA 0.397 4.967 4.570 -0.001 0.000 0.370 282 c C -1.971 172.046 174.090 -0.122 0.000 1.071 282 c CA -0.542 55.729 56.329 -0.097 0.000 1.266 282 c CB 1.311 43.752 42.510 -0.115 0.000 1.691 282 c HN 0.361 nan 8.230 nan 0.000 0.511 283 Q N 2.565 122.256 119.800 -0.182 0.000 2.331 283 Q HA 0.780 5.120 4.340 -0.001 0.000 0.272 283 Q C -0.402 175.424 176.000 -0.290 0.000 1.062 283 Q CA -0.029 55.630 55.803 -0.241 0.000 0.806 283 Q CB 2.209 30.738 28.738 -0.348 0.000 1.312 283 Q HN 0.930 nan 8.270 nan 0.000 0.431 284 T N 0.036 114.425 114.554 -0.274 0.000 2.924 284 T HA 0.590 4.940 4.350 -0.001 0.000 0.291 284 T C -2.138 172.335 174.700 -0.378 0.000 1.045 284 T CA -2.146 59.767 62.100 -0.312 0.000 1.015 284 T CB 1.514 70.227 68.868 -0.259 0.000 1.103 284 T HN 0.401 nan 8.240 nan 0.000 0.496 285 P HA 0.035 nan 4.420 nan 0.000 0.222 285 P C 1.134 178.218 177.300 -0.360 0.000 1.142 285 P CA 1.053 63.883 63.100 -0.451 0.000 0.788 285 P CB 0.039 31.333 31.700 -0.678 0.000 0.767 286 M N -2.620 116.733 119.600 -0.412 0.000 2.414 286 M HA 0.264 4.744 4.480 -0.001 0.000 0.251 286 M C 0.618 176.740 176.300 -0.298 0.000 1.116 286 M CA 0.308 55.413 55.300 -0.325 0.000 1.056 286 M CB 0.714 33.076 32.600 -0.396 0.000 1.388 286 M HN -0.044 nan 8.290 nan 0.000 0.487 287 G N 0.137 108.784 108.800 -0.255 0.000 2.368 287 G HA2 0.374 4.333 3.960 -0.001 0.000 0.302 287 G HA3 0.374 4.333 3.960 -0.001 0.000 0.302 287 G C -2.082 172.768 174.900 -0.085 0.000 1.329 287 G CA -0.488 44.572 45.100 -0.068 0.000 0.935 287 G HN 0.260 nan 8.290 nan 0.000 0.590 288 A N -0.627 122.200 122.820 0.012 0.000 2.325 288 A HA 0.859 5.179 4.320 -0.001 0.000 0.333 288 A C -0.257 177.334 177.584 0.012 0.000 1.155 288 A CA -0.596 51.425 52.037 -0.026 0.000 0.814 288 A CB 0.978 19.962 19.000 -0.026 0.000 1.206 288 A HN 0.947 nan 8.150 nan 0.000 0.482 289 I N 1.837 122.382 120.570 -0.042 0.000 2.336 289 I HA 0.236 4.405 4.170 -0.001 0.000 0.292 289 I C -0.288 175.808 176.117 -0.034 0.000 0.991 289 I CA -0.306 60.968 61.300 -0.042 0.000 1.227 289 I CB 1.522 39.433 38.000 -0.150 0.000 1.366 289 I HN 0.689 nan 8.210 nan 0.000 0.466 290 N N 5.084 123.778 118.700 -0.009 0.000 2.682 290 N HA 0.386 5.126 4.740 -0.001 0.000 0.252 290 N C -1.266 174.245 175.510 0.001 0.000 1.081 290 N CA -0.282 52.763 53.050 -0.009 0.000 0.844 290 N CB 0.934 39.418 38.487 -0.005 0.000 1.167 290 N HN 0.636 nan 8.380 nan 0.000 0.523 291 S N 0.439 116.138 115.700 -0.002 0.000 2.625 291 S HA 0.416 4.885 4.470 -0.001 0.000 0.271 291 S C 0.321 174.925 174.600 0.006 0.000 1.161 291 S CA -0.439 57.768 58.200 0.011 0.000 0.820 291 S CB 0.797 64.018 63.200 0.034 0.000 1.137 291 S HN 0.259 nan 8.310 nan 0.000 0.470 292 S N 0.419 116.126 115.700 0.012 0.000 2.575 292 S HA 0.258 4.728 4.470 -0.001 0.000 0.215 292 S C 0.730 175.337 174.600 0.011 0.000 0.966 292 S CA -0.402 57.801 58.200 0.005 0.000 0.911 292 S CB -0.469 62.735 63.200 0.007 0.000 0.780 292 S HN 0.655 nan 8.310 nan 0.000 0.514 293 M N 2.529 122.150 119.600 0.034 0.000 2.251 293 M HA 0.156 4.636 4.480 -0.001 0.000 0.343 293 M C -1.783 174.531 176.300 0.024 0.000 1.245 293 M CA -1.799 53.539 55.300 0.063 0.000 1.061 293 M CB -0.518 32.149 32.600 0.113 0.000 1.723 293 M HN -0.025 nan 8.290 nan 0.000 0.449 294 P HA -0.000 nan 4.420 nan 0.000 0.223 294 P C -0.621 176.382 177.300 -0.494 0.000 1.151 294 P CA 1.253 64.176 63.100 -0.294 0.000 0.787 294 P CB 0.264 31.742 31.700 -0.371 0.000 0.788 295 F N -2.296 117.696 119.950 0.070 0.000 2.664 295 F HA 0.531 5.058 4.527 -0.000 0.000 0.317 295 F C 0.486 176.378 175.800 0.154 0.000 1.108 295 F CA -0.969 57.077 58.000 0.077 0.000 0.957 295 F CB 1.257 40.246 39.000 -0.018 0.000 1.365 295 F HN -0.154 nan 8.300 nan 0.000 0.475 296 H N -1.965 117.257 119.070 0.253 0.000 2.990 296 H HA 0.455 5.011 4.556 -0.000 0.000 0.336 296 H C -1.441 173.984 175.328 0.163 0.000 1.306 296 H CA -1.097 55.061 56.048 0.183 0.000 1.118 296 H CB 1.471 31.338 29.762 0.176 0.000 1.856 296 H HN 0.587 nan 8.280 nan 0.000 0.538 297 N N 0.946 119.714 118.700 0.112 0.000 2.241 297 N HA 0.100 4.840 4.740 -0.001 0.000 0.238 297 N C 0.092 175.845 175.510 0.404 0.000 1.244 297 N CA -0.317 52.773 53.050 0.068 0.000 0.880 297 N CB 0.649 39.115 38.487 -0.036 0.000 1.179 297 N HN 0.281 nan 8.380 nan 0.000 0.513 298 I N 0.941 121.833 120.570 0.537 0.000 2.045 298 I HA -0.121 4.048 4.170 -0.001 0.000 0.233 298 I C 0.562 176.847 176.117 0.281 0.000 1.048 298 I CA 1.799 63.337 61.300 0.396 0.000 1.313 298 I CB -1.309 36.890 38.000 0.332 0.000 1.043 298 I HN 0.381 nan 8.210 nan 0.000 0.393 299 H N 0.191 119.280 119.070 0.031 0.000 3.086 299 H HA 0.234 4.789 4.556 -0.001 0.000 0.353 299 H C -2.067 172.807 175.328 -0.758 0.000 1.134 299 H CA -1.043 54.797 56.048 -0.347 0.000 1.248 299 H CB 2.408 32.051 29.762 -0.199 0.000 1.878 299 H HN -0.243 nan 8.280 nan 0.000 0.527 300 P HA -0.150 nan 4.420 nan 0.000 0.215 300 P C 0.010 177.166 177.300 -0.239 0.000 1.157 300 P CA 0.897 63.453 63.100 -0.906 0.000 0.868 300 P CB 0.585 31.908 31.700 -0.627 0.000 0.788 301 L N 1.042 122.275 121.223 0.018 0.000 2.369 301 L HA 0.223 4.563 4.340 -0.001 0.000 0.279 301 L C 0.936 177.834 176.870 0.047 0.000 1.108 301 L CA 0.425 55.325 54.840 0.101 0.000 0.852 301 L CB 0.375 42.519 42.059 0.143 0.000 1.169 301 L HN 0.102 nan 8.230 nan 0.000 0.452 302 T N 1.432 115.976 114.554 -0.017 0.000 2.883 302 T HA 0.722 5.072 4.350 -0.001 0.000 0.301 302 T C -0.732 173.908 174.700 -0.101 0.000 1.158 302 T CA -0.754 61.297 62.100 -0.082 0.000 1.007 302 T CB 1.728 70.566 68.868 -0.051 0.000 1.186 302 T HN 0.359 nan 8.240 nan 0.000 0.499 303 I N 0.735 121.208 120.570 -0.162 0.000 2.646 303 I HA 0.691 4.861 4.170 -0.001 0.000 0.299 303 I C 0.411 176.469 176.117 -0.099 0.000 1.036 303 I CA 0.498 61.725 61.300 -0.122 0.000 1.074 303 I CB 1.242 39.156 38.000 -0.144 0.000 1.258 303 I HN 1.456 nan 8.210 nan 0.000 0.430 304 G N 5.075 113.843 108.800 -0.054 0.000 2.582 304 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.222 304 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.222 304 G C -0.872 174.005 174.900 -0.038 0.000 1.311 304 G CA -0.627 44.449 45.100 -0.040 0.000 0.915 304 G HN 0.751 nan 8.290 nan 0.000 0.528 305 E N 0.128 120.308 120.200 -0.034 0.000 1.944 305 E HA 0.394 4.743 4.350 -0.001 0.000 0.272 305 E C -0.121 176.454 176.600 -0.041 0.000 1.195 305 E CA 0.059 56.440 56.400 -0.032 0.000 0.926 305 E CB 0.088 29.772 29.700 -0.027 0.000 1.051 305 E HN 0.577 nan 8.360 nan 0.000 0.404 306 c N 3.794 122.373 118.600 -0.035 0.000 2.707 306 c HA 0.459 5.029 4.570 -0.001 0.000 0.313 306 c C -2.012 172.078 174.090 -0.001 0.000 1.209 306 c CA -1.747 54.557 56.329 -0.041 0.000 1.635 306 c CB 1.193 43.678 42.510 -0.041 0.000 2.206 306 c HN 0.581 nan 8.230 nan 0.000 0.485 307 P HA 0.162 nan 4.420 nan 0.000 0.271 307 P C -0.748 176.689 177.300 0.229 0.000 1.233 307 P CA -0.143 63.024 63.100 0.112 0.000 0.789 307 P CB 0.428 32.270 31.700 0.236 0.000 0.951 308 K N 1.334 121.769 120.400 0.058 0.000 2.298 308 K HA 0.164 4.483 4.320 -0.001 0.000 0.280 308 K C -0.328 176.383 176.600 0.186 0.000 1.032 308 K CA -0.283 56.068 56.287 0.107 0.000 0.958 308 K CB -0.069 32.412 32.500 -0.030 0.000 0.978 308 K HN 0.450 nan 8.250 nan 0.000 0.472 309 Y N 3.026 123.301 120.300 -0.040 0.000 2.335 309 Y HA 0.261 4.811 4.550 -0.000 0.000 0.331 309 Y C -0.065 175.767 175.900 -0.112 0.000 1.094 309 Y CA -0.527 57.375 58.100 -0.330 0.000 1.253 309 Y CB 0.530 38.847 38.460 -0.237 0.000 1.203 309 Y HN 0.320 nan 8.280 nan 0.000 0.508 310 V N 3.143 122.499 119.914 -0.930 0.000 3.141 310 V HA 0.535 4.654 4.120 -0.001 0.000 0.312 310 V C 0.038 175.510 176.094 -1.036 0.000 1.157 310 V CA -1.270 60.552 62.300 -0.797 0.000 1.041 310 V CB 2.279 33.854 31.823 -0.414 0.000 1.071 310 V HN 0.726 nan 8.190 nan 0.000 0.441 311 K N 0.429 120.487 120.400 -0.569 0.000 2.417 311 K HA 0.267 4.587 4.320 -0.001 0.000 0.196 311 K C 0.439 176.908 176.600 -0.218 0.000 1.023 311 K CA 0.112 56.199 56.287 -0.334 0.000 1.122 311 K CB 0.259 32.658 32.500 -0.169 0.000 0.850 311 K HN 0.796 nan 8.250 nan 0.000 0.521 312 S N 1.607 117.160 115.700 -0.244 0.000 2.576 312 S HA 0.113 4.583 4.470 -0.001 0.000 0.276 312 S C 0.722 175.248 174.600 -0.124 0.000 1.339 312 S CA -0.583 57.513 58.200 -0.173 0.000 1.039 312 S CB 0.800 63.878 63.200 -0.203 0.000 0.902 312 S HN 0.223 nan 8.310 nan 0.000 0.516 313 N N 1.097 119.748 118.700 -0.081 0.000 2.422 313 N HA 0.067 4.807 4.740 -0.001 0.000 0.181 313 N C 0.326 175.811 175.510 -0.042 0.000 1.080 313 N CA 0.382 53.405 53.050 -0.046 0.000 0.893 313 N CB 0.002 38.471 38.487 -0.031 0.000 0.973 313 N HN 0.590 nan 8.380 nan 0.000 0.456 314 R N 0.009 120.470 120.500 -0.064 0.000 2.633 314 R HA 0.260 4.600 4.340 -0.001 0.000 0.256 314 R C -2.269 173.980 176.300 -0.085 0.000 1.131 314 R CA -0.490 55.577 56.100 -0.055 0.000 0.994 314 R CB 0.630 30.906 30.300 -0.041 0.000 1.261 314 R HN -0.165 nan 8.270 nan 0.000 0.446 315 L N 4.843 126.018 121.223 -0.080 0.000 2.573 315 L HA 0.469 4.809 4.340 -0.001 0.000 0.260 315 L C -1.466 175.373 176.870 -0.052 0.000 0.997 315 L CA -0.526 54.251 54.840 -0.105 0.000 0.890 315 L CB 1.940 43.881 42.059 -0.195 0.000 1.179 315 L HN 0.414 nan 8.230 nan 0.000 0.439 316 V N 4.211 124.104 119.914 -0.036 0.000 2.656 316 V HA 0.537 4.657 4.120 -0.001 0.000 0.307 316 V C -0.127 175.965 176.094 -0.002 0.000 1.051 316 V CA -0.668 61.627 62.300 -0.007 0.000 0.893 316 V CB 2.709 34.531 31.823 -0.001 0.000 0.999 316 V HN 0.409 nan 8.190 nan 0.000 0.426 317 L N 3.824 125.056 121.223 0.015 0.000 2.289 317 L HA 0.664 5.004 4.340 -0.001 0.000 0.285 317 L C 0.784 177.672 176.870 0.030 0.000 1.049 317 L CA -0.538 54.314 54.840 0.020 0.000 0.804 317 L CB 1.618 43.695 42.059 0.030 0.000 1.195 317 L HN 0.794 nan 8.230 nan 0.000 0.428 318 A N 2.016 124.852 122.820 0.026 0.000 2.540 318 A HA 0.304 4.624 4.320 -0.001 0.000 0.239 318 A C 1.006 178.618 177.584 0.047 0.000 1.061 318 A CA 0.418 52.479 52.037 0.039 0.000 0.758 318 A CB 0.163 19.180 19.000 0.029 0.000 0.991 318 A HN 0.913 nan 8.150 nan 0.000 0.502 319 T N 0.732 115.329 114.554 0.073 0.000 3.056 319 T HA 0.375 4.725 4.350 -0.001 0.000 0.243 319 T C 1.137 175.880 174.700 0.072 0.000 0.995 319 T CA 0.606 62.741 62.100 0.057 0.000 1.091 319 T CB -0.497 68.397 68.868 0.043 0.000 0.990 319 T HN 1.004 nan 8.240 nan 0.000 0.464 320 G N 2.063 110.959 108.800 0.160 0.000 2.510 320 G HA2 0.642 4.601 3.960 -0.001 0.000 0.280 320 G HA3 0.642 4.601 3.960 -0.001 0.000 0.280 320 G C -0.225 174.760 174.900 0.140 0.000 1.386 320 G CA -0.970 44.263 45.100 0.221 0.000 1.047 320 G HN 0.676 nan 8.290 nan 0.000 0.527 321 L N -2.262 119.053 121.223 0.154 0.000 2.376 321 L HA 0.684 5.024 4.340 -0.001 0.000 0.267 321 L C 0.777 177.689 176.870 0.070 0.000 1.035 321 L CA -1.302 53.583 54.840 0.076 0.000 0.800 321 L CB 0.924 43.011 42.059 0.046 0.000 1.290 321 L HN 0.478 nan 8.230 nan 0.000 0.462 322 R N 1.506 122.022 120.500 0.027 0.000 2.484 322 R HA 0.013 4.353 4.340 -0.001 0.000 0.293 322 R C -0.517 175.830 176.300 0.078 0.000 1.023 322 R CA -0.098 56.022 56.100 0.033 0.000 1.037 322 R CB 0.170 30.473 30.300 0.006 0.000 0.951 322 R HN 0.738 nan 8.270 nan 0.000 0.418 323 N N 2.665 121.394 118.700 0.048 0.000 2.437 323 N HA 0.020 4.760 4.740 -0.001 0.000 0.243 323 N C -1.264 174.263 175.510 0.029 0.000 1.041 323 N CA -0.294 52.775 53.050 0.032 0.000 0.940 323 N CB 1.124 39.599 38.487 -0.020 0.000 1.133 323 N HN 0.612 nan 8.380 nan 0.000 0.506 324 S N 3.857 119.589 115.700 0.054 0.000 2.545 324 S HA 0.593 5.063 4.470 -0.001 0.000 0.275 324 S C -1.797 172.798 174.600 -0.009 0.000 1.299 324 S CA -0.915 57.308 58.200 0.039 0.000 1.048 324 S CB 0.876 64.121 63.200 0.076 0.000 0.938 324 S HN 0.521 nan 8.310 nan 0.000 0.496 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 63.088 63.100 -0.021 0.000 0.800 325 P CB 0.000 31.691 31.700 -0.016 0.000 0.726