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 3blq_1_A DATA FIRST_RESID 7 DATA SEQUENCE SVECPFCDEV SKYEKLAKIG QGTFGEVFKA RHRKTGQKVA LKKVLMENEK DATA SEQUENCE EGFPITALRE IKILQLLKHE NVVNLIEICR TXXXXXXXXX XSIYLVFDFC DATA SEQUENCE EHDLAGLLSN VLVKFTLSEI KRVMQMLLNG LYYIHRNKIL HRDMKAANVL DATA SEQUENCE ITRDGVLKLA DFGLARAFSX XXXXXXNRYX NRVVTLWYRP PELLLGERDY DATA SEQUENCE GPPIDLWGAG CIMAEMWTRS PIMQGNTEQH QLALISQLCG SITPEVWPNV DATA SEQUENCE DNYELYEKLE LVXXXXXXVK DRLKAYVRDP YALDLIDKLL VLDPAQRIDS DATA SEQUENCE DDALNHDFFW SDPMPSDLK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.591 174.600 -0.016 0.000 1.055 7 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 7 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 8 V N 1.415 121.318 119.914 -0.017 0.000 2.513 8 V HA 0.537 4.656 4.120 -0.002 0.000 0.299 8 V C 0.166 176.239 176.094 -0.034 0.000 1.035 8 V CA -0.474 61.813 62.300 -0.022 0.000 0.889 8 V CB 1.369 33.182 31.823 -0.016 0.000 0.988 8 V HN 1.015 nan 8.190 nan 0.000 0.440 9 E N 3.720 123.893 120.200 -0.046 0.000 2.481 9 E HA 0.021 4.370 4.350 -0.002 0.000 0.263 9 E C -0.408 176.139 176.600 -0.088 0.000 0.992 9 E CA 0.447 56.805 56.400 -0.071 0.000 0.938 9 E CB 0.702 30.353 29.700 -0.081 0.000 0.933 9 E HN 0.783 nan 8.360 nan 0.000 0.453 10 C N 5.742 124.971 119.300 -0.118 0.000 3.236 10 C HA 0.229 4.688 4.460 -0.002 0.000 0.208 10 C C -1.638 173.220 174.990 -0.219 0.000 1.879 10 C CA -1.284 57.656 59.018 -0.129 0.000 1.262 10 C CB -0.676 27.026 27.740 -0.063 0.000 2.186 10 C HN 0.662 nan 8.230 nan 0.000 0.552 11 P HA -0.144 nan 4.420 nan 0.000 0.219 11 P C 0.568 177.539 177.300 -0.549 0.000 1.153 11 P CA 1.877 64.574 63.100 -0.672 0.000 0.865 11 P CB -0.034 30.858 31.700 -1.347 0.000 0.788 12 F N -3.581 116.364 119.950 -0.007 0.000 2.698 12 F HA 0.303 4.829 4.527 -0.001 0.000 0.304 12 F C 0.516 176.314 175.800 -0.003 0.000 1.108 12 F CA -0.751 57.245 58.000 -0.006 0.000 1.263 12 F CB -0.406 38.587 39.000 -0.012 0.000 1.013 12 F HN -0.116 nan 8.300 nan 0.000 0.532 13 C N 1.613 120.969 119.300 0.095 0.000 2.547 13 C HA 0.491 4.950 4.460 -0.002 0.000 0.327 13 C C -0.467 174.551 174.990 0.048 0.000 1.076 13 C CA -0.747 58.316 59.018 0.075 0.000 1.390 13 C CB -0.924 26.850 27.740 0.057 0.000 1.918 13 C HN 0.162 nan 8.230 nan 0.000 0.438 14 D N 3.072 123.509 120.400 0.061 0.000 2.304 14 D HA 0.228 4.867 4.640 -0.002 0.000 0.247 14 D C 0.187 176.514 176.300 0.044 0.000 1.089 14 D CA 0.204 54.228 54.000 0.039 0.000 0.910 14 D CB 1.113 41.939 40.800 0.043 0.000 1.199 14 D HN 0.615 nan 8.370 nan 0.000 0.426 15 E N 0.405 120.613 120.200 0.014 0.000 2.360 15 E HA 0.028 4.377 4.350 -0.002 0.000 0.269 15 E C 0.677 177.279 176.600 0.003 0.000 1.022 15 E CA -0.331 56.076 56.400 0.012 0.000 0.887 15 E CB 1.692 31.385 29.700 -0.012 0.000 0.990 15 E HN 0.109 nan 8.360 nan 0.000 0.426 16 V N 3.497 123.411 119.914 0.000 0.000 3.305 16 V HA -0.205 3.914 4.120 -0.002 0.000 0.269 16 V C 1.999 178.058 176.094 -0.058 0.000 1.157 16 V CA 1.997 64.284 62.300 -0.020 0.000 1.157 16 V CB -0.604 31.064 31.823 -0.258 0.000 0.772 16 V HN 0.791 nan 8.190 nan 0.000 0.498 17 S N -0.275 115.371 115.700 -0.090 0.000 2.402 17 S HA -0.344 4.125 4.470 -0.002 0.000 0.233 17 S C 1.993 176.491 174.600 -0.169 0.000 1.030 17 S CA 1.800 59.931 58.200 -0.115 0.000 1.003 17 S CB -0.656 62.488 63.200 -0.093 0.000 0.813 17 S HN 0.731 nan 8.310 nan 0.000 0.477 18 K N 0.490 120.760 120.400 -0.218 0.000 2.137 18 K HA -0.234 4.085 4.320 -0.002 0.000 0.216 18 K C -0.316 175.875 176.600 -0.682 0.000 1.052 18 K CA 1.715 57.722 56.287 -0.465 0.000 0.939 18 K CB -0.302 31.911 32.500 -0.478 0.000 0.724 18 K HN 0.586 nan 8.250 nan 0.000 0.465 19 Y N 0.262 120.418 120.300 -0.240 0.000 2.387 19 Y HA 0.272 4.821 4.550 -0.002 0.000 0.330 19 Y C -0.228 175.558 175.900 -0.189 0.000 1.133 19 Y CA -0.873 57.104 58.100 -0.205 0.000 1.152 19 Y CB 1.520 39.889 38.460 -0.151 0.000 1.215 19 Y HN -0.006 nan 8.280 nan 0.000 0.466 20 E N 2.680 122.876 120.200 -0.006 0.000 2.134 20 E HA 0.259 4.608 4.350 -0.002 0.000 0.278 20 E C -1.126 175.443 176.600 -0.053 0.000 0.959 20 E CA -0.778 55.589 56.400 -0.054 0.000 0.783 20 E CB 0.658 30.325 29.700 -0.054 0.000 1.095 20 E HN 0.503 nan 8.360 nan 0.000 0.399 21 K N 3.950 124.280 120.400 -0.117 0.000 2.326 21 K HA 0.172 4.491 4.320 -0.002 0.000 0.275 21 K C 0.529 177.098 176.600 -0.052 0.000 1.018 21 K CA 0.075 56.280 56.287 -0.137 0.000 0.962 21 K CB 0.886 33.178 32.500 -0.347 0.000 0.953 21 K HN 0.587 nan 8.250 nan 0.000 0.475 22 L N 0.990 122.217 121.223 0.006 0.000 2.840 22 L HA 0.335 4.674 4.340 -0.002 0.000 0.249 22 L C -0.012 176.899 176.870 0.068 0.000 1.119 22 L CA -0.259 54.590 54.840 0.015 0.000 0.930 22 L CB 0.890 42.933 42.059 -0.027 0.000 1.295 22 L HN 0.741 nan 8.230 nan 0.000 0.534 23 A N 0.207 123.125 122.820 0.163 0.000 2.601 23 A HA 0.332 4.651 4.320 -0.002 0.000 0.303 23 A C -1.285 176.473 177.584 0.290 0.000 1.004 23 A CA -0.782 51.368 52.037 0.187 0.000 0.742 23 A CB 0.719 19.781 19.000 0.103 0.000 1.250 23 A HN -0.012 nan 8.150 nan 0.000 0.406 24 K N 1.219 121.733 120.400 0.191 0.000 2.326 24 K HA 0.466 4.785 4.320 -0.002 0.000 0.275 24 K C 0.714 177.308 176.600 -0.010 0.000 1.018 24 K CA 0.571 56.825 56.287 -0.055 0.000 0.962 24 K CB 0.551 32.982 32.500 -0.115 0.000 0.953 24 K HN 0.779 nan 8.250 nan 0.000 0.475 25 I N -2.376 118.166 120.570 -0.047 0.000 4.541 25 I HA 0.352 4.521 4.170 -0.002 0.000 0.337 25 I C 0.337 176.438 176.117 -0.026 0.000 1.338 25 I CA -0.453 60.856 61.300 0.015 0.000 1.244 25 I CB 1.212 39.277 38.000 0.108 0.000 1.417 25 I HN 0.624 nan 8.210 nan 0.000 0.501 26 G N 1.277 110.027 108.800 -0.083 0.000 2.349 26 G HA2 0.431 4.390 3.960 -0.002 0.000 0.294 26 G HA3 0.431 4.390 3.960 -0.002 0.000 0.294 26 G C -2.362 172.468 174.900 -0.116 0.000 1.380 26 G CA -0.515 44.536 45.100 -0.082 0.000 0.811 26 G HN 0.174 nan 8.290 nan 0.000 0.519 27 Q N -0.425 119.319 119.800 -0.093 0.000 2.337 27 Q HA 0.722 5.061 4.340 -0.002 0.000 0.266 27 Q C 0.237 176.186 176.000 -0.086 0.000 1.023 27 Q CA 0.081 55.826 55.803 -0.096 0.000 0.829 27 Q CB 1.697 30.386 28.738 -0.082 0.000 1.306 27 Q HN 1.070 nan 8.270 nan 0.000 0.449 28 G N 0.391 109.143 108.800 -0.081 0.000 2.753 28 G HA2 0.362 4.321 3.960 -0.002 0.000 0.285 28 G HA3 0.362 4.321 3.960 -0.002 0.000 0.285 28 G C -0.093 174.723 174.900 -0.139 0.000 1.344 28 G CA -0.284 44.771 45.100 -0.075 0.000 1.050 28 G HN 0.652 nan 8.290 nan 0.000 0.532 29 T N -0.196 114.225 114.554 -0.221 0.000 3.067 29 T HA 0.107 4.456 4.350 -0.002 0.000 0.257 29 T C 0.719 174.967 174.700 -0.752 0.000 1.105 29 T CA 0.979 62.778 62.100 -0.501 0.000 1.104 29 T CB -0.137 68.332 68.868 -0.665 0.000 0.925 29 T HN 0.292 nan 8.240 nan 0.000 0.498 30 F N 0.381 120.292 119.950 -0.065 0.000 2.856 30 F HA 0.546 5.072 4.527 -0.002 0.000 0.338 30 F C 1.135 176.884 175.800 -0.085 0.000 1.100 30 F CA -0.577 57.370 58.000 -0.087 0.000 1.150 30 F CB 1.151 40.078 39.000 -0.121 0.000 1.101 30 F HN 0.211 nan 8.300 nan 0.000 0.548 31 G N 0.022 108.852 108.800 0.049 0.000 2.321 31 G HA2 0.205 4.165 3.960 -0.002 0.000 0.298 31 G HA3 0.205 4.165 3.960 -0.002 0.000 0.298 31 G C -1.438 173.445 174.900 -0.029 0.000 1.385 31 G CA -1.092 44.014 45.100 0.010 0.000 0.856 31 G HN -0.087 nan 8.290 nan 0.000 0.584 32 E N -0.942 119.221 120.200 -0.061 0.000 2.404 32 E HA 0.384 4.733 4.350 -0.002 0.000 0.261 32 E C -0.147 176.288 176.600 -0.275 0.000 1.074 32 E CA -0.180 56.084 56.400 -0.227 0.000 0.917 32 E CB 1.660 31.132 29.700 -0.379 0.000 0.965 32 E HN 0.322 nan 8.360 nan 0.000 0.433 33 V N 3.166 122.870 119.914 -0.350 0.000 2.417 33 V HA 0.377 4.497 4.120 -0.002 0.000 0.291 33 V C -0.585 175.307 176.094 -0.336 0.000 1.024 33 V CA -0.681 61.507 62.300 -0.186 0.000 0.861 33 V CB 0.235 32.025 31.823 -0.056 0.000 0.985 33 V HN 0.445 nan 8.190 nan 0.000 0.436 34 F N 2.073 122.111 119.950 0.146 0.000 2.538 34 F HA 0.585 5.111 4.527 -0.002 0.000 0.325 34 F C 0.311 176.186 175.800 0.125 0.000 1.066 34 F CA -0.885 57.184 58.000 0.116 0.000 0.946 34 F CB 1.767 40.822 39.000 0.092 0.000 1.199 34 F HN 0.341 nan 8.300 nan 0.000 0.473 35 K N 1.495 122.067 120.400 0.287 0.000 2.144 35 K HA 0.810 5.130 4.320 -0.002 0.000 0.270 35 K C -0.952 175.679 176.600 0.051 0.000 1.005 35 K CA -0.222 56.132 56.287 0.111 0.000 0.932 35 K CB 1.011 33.456 32.500 -0.093 0.000 1.021 35 K HN 0.863 nan 8.250 nan 0.000 0.462 36 A N 3.164 125.967 122.820 -0.028 0.000 2.581 36 A HA 0.555 4.874 4.320 -0.002 0.000 0.290 36 A C -1.655 175.947 177.584 0.030 0.000 1.119 36 A CA -0.855 51.180 52.037 -0.004 0.000 0.670 36 A CB 1.519 20.524 19.000 0.009 0.000 1.280 36 A HN 0.760 nan 8.150 nan 0.000 0.425 37 R N 0.794 121.354 120.500 0.099 0.000 2.538 37 R HA 0.309 4.648 4.340 -0.002 0.000 0.292 37 R C -1.255 175.143 176.300 0.162 0.000 1.008 37 R CA -0.570 55.598 56.100 0.113 0.000 0.896 37 R CB 0.999 31.314 30.300 0.024 0.000 1.187 37 R HN 0.993 nan 8.270 nan 0.000 0.440 38 H N 4.793 123.931 119.070 0.113 0.000 3.145 38 H HA -0.004 4.551 4.556 -0.002 0.000 0.288 38 H C 0.512 175.781 175.328 -0.099 0.000 0.969 38 H CA 1.081 57.083 56.048 -0.077 0.000 1.444 38 H CB 0.691 30.411 29.762 -0.070 0.000 1.500 38 H HN 0.613 nan 8.280 nan 0.000 0.552 39 R N 3.401 123.692 120.500 -0.349 0.000 2.316 39 R HA -0.132 4.207 4.340 -0.002 0.000 0.232 39 R C 1.346 177.638 176.300 -0.014 0.000 1.137 39 R CA 1.220 57.221 56.100 -0.165 0.000 1.012 39 R CB 0.358 30.521 30.300 -0.228 0.000 0.859 39 R HN 0.607 nan 8.270 nan 0.000 0.474 40 K N -1.690 118.834 120.400 0.207 0.000 2.424 40 K HA 0.036 4.356 4.320 -0.002 0.000 0.198 40 K C 1.550 178.220 176.600 0.116 0.000 1.190 40 K CA 1.178 57.573 56.287 0.180 0.000 0.935 40 K CB 0.924 33.558 32.500 0.223 0.000 1.087 40 K HN 0.147 nan 8.250 nan 0.000 0.524 41 T N -3.517 111.119 114.554 0.136 0.000 3.004 41 T HA 0.205 4.554 4.350 -0.002 0.000 0.266 41 T C 1.290 176.006 174.700 0.027 0.000 0.986 41 T CA 0.607 62.704 62.100 -0.006 0.000 0.902 41 T CB 0.944 69.714 68.868 -0.163 0.000 1.118 41 T HN 0.260 nan 8.240 nan 0.000 0.522 42 G N 1.689 110.539 108.800 0.085 0.000 2.189 42 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.267 42 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.267 42 G C -0.028 174.916 174.900 0.073 0.000 0.975 42 G CA 0.419 45.558 45.100 0.065 0.000 0.644 42 G HN 0.909 nan 8.290 nan 0.000 0.537 43 Q N 0.548 120.405 119.800 0.095 0.000 2.283 43 Q HA 0.183 4.522 4.340 -0.002 0.000 0.301 43 Q C -0.031 176.054 176.000 0.141 0.000 1.063 43 Q CA 0.312 56.176 55.803 0.103 0.000 0.952 43 Q CB 0.321 29.114 28.738 0.092 0.000 1.166 43 Q HN 0.200 nan 8.270 nan 0.000 0.381 44 K N 3.431 123.889 120.400 0.097 0.000 2.201 44 K HA 0.355 4.674 4.320 -0.002 0.000 0.278 44 K C -0.260 176.434 176.600 0.158 0.000 1.027 44 K CA -0.348 55.965 56.287 0.044 0.000 0.909 44 K CB 1.309 33.747 32.500 -0.103 0.000 1.062 44 K HN 0.537 nan 8.250 nan 0.000 0.465 45 V N -1.959 118.034 119.914 0.132 0.000 3.078 45 V HA 0.857 4.976 4.120 -0.002 0.000 0.311 45 V C -0.843 175.406 176.094 0.257 0.000 1.138 45 V CA -1.317 61.096 62.300 0.188 0.000 1.007 45 V CB 1.988 33.806 31.823 -0.009 0.000 1.045 45 V HN 0.695 nan 8.190 nan 0.000 0.432 46 A N 3.582 126.603 122.820 0.336 0.000 2.260 46 A HA 0.805 5.124 4.320 -0.002 0.000 0.314 46 A C -0.464 177.305 177.584 0.309 0.000 1.257 46 A CA -0.624 51.627 52.037 0.357 0.000 0.871 46 A CB 0.333 19.526 19.000 0.321 0.000 1.166 46 A HN 0.958 nan 8.150 nan 0.000 0.522 47 L N 2.812 124.203 121.223 0.279 0.000 2.260 47 L HA 0.389 4.728 4.340 -0.002 0.000 0.289 47 L C 0.397 177.543 176.870 0.459 0.000 1.057 47 L CA -0.202 54.836 54.840 0.330 0.000 0.811 47 L CB 1.114 43.332 42.059 0.265 0.000 1.184 47 L HN 0.715 nan 8.230 nan 0.000 0.429 48 K N 4.937 125.604 120.400 0.445 0.000 2.404 48 K HA 0.258 4.577 4.320 -0.002 0.000 0.257 48 K C -0.418 176.340 176.600 0.264 0.000 1.026 48 K CA -0.632 55.861 56.287 0.343 0.000 0.951 48 K CB 1.146 33.886 32.500 0.401 0.000 1.203 48 K HN 0.408 nan 8.250 nan 0.000 0.446 49 K N 2.419 122.908 120.400 0.149 0.000 2.202 49 K HA 0.238 4.557 4.320 -0.002 0.000 0.264 49 K C -0.968 175.589 176.600 -0.073 0.000 1.010 49 K CA -0.485 55.689 56.287 -0.189 0.000 0.940 49 K CB 0.984 33.309 32.500 -0.292 0.000 0.983 49 K HN 0.257 nan 8.250 nan 0.000 0.475 50 V N 4.777 124.592 119.914 -0.165 0.000 2.483 50 V HA 0.351 4.470 4.120 -0.002 0.000 0.297 50 V C -1.037 174.963 176.094 -0.158 0.000 1.027 50 V CA -0.978 61.255 62.300 -0.111 0.000 0.855 50 V CB 1.379 33.066 31.823 -0.227 0.000 0.995 50 V HN 0.607 nan 8.190 nan 0.000 0.424 51 L N 5.699 126.888 121.223 -0.057 0.000 2.346 51 L HA 0.686 5.025 4.340 -0.002 0.000 0.276 51 L C -0.263 176.572 176.870 -0.059 0.000 1.006 51 L CA -0.303 54.508 54.840 -0.047 0.000 0.817 51 L CB 1.952 44.018 42.059 0.013 0.000 1.272 51 L HN 0.658 nan 8.230 nan 0.000 0.421 52 M N 4.790 124.347 119.600 -0.071 0.000 2.480 52 M HA 0.339 4.818 4.480 -0.002 0.000 0.320 52 M C 0.392 176.683 176.300 -0.015 0.000 1.141 52 M CA 0.109 55.367 55.300 -0.069 0.000 1.102 52 M CB 0.944 33.491 32.600 -0.088 0.000 1.249 52 M HN 0.729 nan 8.290 nan 0.000 0.446 53 E N 1.658 121.862 120.200 0.007 0.000 2.940 53 E HA -0.024 4.325 4.350 -0.002 0.000 0.203 53 E C 1.070 177.681 176.600 0.019 0.000 0.995 53 E CA 0.413 56.822 56.400 0.014 0.000 1.396 53 E CB 0.284 29.994 29.700 0.017 0.000 1.310 53 E HN 0.664 nan 8.360 nan 0.000 0.613 54 N N 1.214 119.931 118.700 0.028 0.000 2.550 54 N HA -0.076 4.663 4.740 -0.002 0.000 0.186 54 N C -0.142 175.391 175.510 0.038 0.000 1.110 54 N CA 0.513 53.581 53.050 0.028 0.000 0.912 54 N CB 0.026 38.528 38.487 0.024 0.000 0.968 54 N HN 0.091 nan 8.380 nan 0.000 0.448 55 E N 0.903 121.127 120.200 0.040 0.000 2.167 55 E HA 0.189 4.538 4.350 -0.002 0.000 0.284 55 E C 0.185 176.794 176.600 0.015 0.000 1.016 55 E CA -0.174 56.246 56.400 0.034 0.000 0.817 55 E CB 1.552 31.255 29.700 0.005 0.000 1.080 55 E HN 0.332 nan 8.360 nan 0.000 0.397 56 K N 1.454 121.866 120.400 0.020 0.000 2.354 56 K HA 0.098 4.417 4.320 -0.002 0.000 0.194 56 K C 0.271 176.882 176.600 0.019 0.000 1.038 56 K CA 0.116 56.413 56.287 0.018 0.000 1.052 56 K CB 0.899 33.410 32.500 0.019 0.000 0.861 56 K HN 0.153 nan 8.250 nan 0.000 0.535 57 E N 1.323 121.535 120.200 0.020 0.000 2.511 57 E HA 0.155 4.504 4.350 -0.002 0.000 0.214 57 E C 0.599 177.217 176.600 0.030 0.000 1.062 57 E CA -0.091 56.324 56.400 0.025 0.000 1.213 57 E CB 0.327 30.045 29.700 0.030 0.000 1.214 57 E HN 0.407 nan 8.360 nan 0.000 0.441 58 G N 1.606 110.422 108.800 0.026 0.000 2.575 58 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.267 58 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.267 58 G C -0.085 174.837 174.900 0.036 0.000 1.264 58 G CA -0.299 44.828 45.100 0.045 0.000 0.935 58 G HN 0.388 nan 8.290 nan 0.000 0.568 59 F N 3.239 123.155 119.950 -0.057 0.000 2.593 59 F HA 0.401 4.926 4.527 -0.002 0.000 0.393 59 F C -1.106 174.623 175.800 -0.118 0.000 1.037 59 F CA -0.289 57.651 58.000 -0.100 0.000 1.195 59 F CB 0.413 39.362 39.000 -0.085 0.000 1.034 59 F HN 0.283 nan 8.300 nan 0.000 0.552 60 P HA -0.026 nan 4.420 nan 0.000 0.261 60 P C 1.060 178.310 177.300 -0.085 0.000 1.203 60 P CA 0.421 63.299 63.100 -0.371 0.000 0.767 60 P CB 0.491 31.678 31.700 -0.855 0.000 0.785 61 I N 2.931 123.523 120.570 0.037 0.000 2.315 61 I HA -0.297 3.872 4.170 -0.002 0.000 0.251 61 I C 1.917 178.089 176.117 0.091 0.000 1.125 61 I CA 1.869 63.221 61.300 0.087 0.000 1.392 61 I CB 0.010 38.053 38.000 0.072 0.000 1.065 61 I HN 0.321 nan 8.210 nan 0.000 0.424 62 T N -0.379 114.230 114.554 0.092 0.000 2.942 62 T HA -0.004 4.346 4.350 -0.002 0.000 0.265 62 T C 1.815 176.600 174.700 0.142 0.000 1.062 62 T CA 1.194 63.377 62.100 0.137 0.000 1.139 62 T CB -0.138 68.853 68.868 0.205 0.000 0.883 62 T HN 0.518 nan 8.240 nan 0.000 0.468 63 A N 0.961 123.808 122.820 0.046 0.000 1.929 63 A HA 0.161 4.480 4.320 -0.002 0.000 0.216 63 A C 2.275 179.972 177.584 0.189 0.000 1.176 63 A CA 1.068 53.129 52.037 0.041 0.000 0.628 63 A CB -0.744 18.046 19.000 -0.350 0.000 0.816 63 A HN 0.559 nan 8.150 nan 0.000 0.444 64 L N -0.942 120.432 121.223 0.251 0.000 2.042 64 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 64 L C 2.783 179.718 176.870 0.109 0.000 1.076 64 L CA 1.870 56.826 54.840 0.194 0.000 0.749 64 L CB -0.473 41.678 42.059 0.154 0.000 0.893 64 L HN 0.448 nan 8.230 nan 0.000 0.432 65 R N 0.180 120.741 120.500 0.102 0.000 2.083 65 R HA -0.236 4.103 4.340 -0.002 0.000 0.237 65 R C 2.268 178.620 176.300 0.087 0.000 1.137 65 R CA 1.972 58.120 56.100 0.080 0.000 0.951 65 R CB -0.191 30.157 30.300 0.080 0.000 0.851 65 R HN 0.373 nan 8.270 nan 0.000 0.434 66 E N 0.275 120.547 120.200 0.119 0.000 2.038 66 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 66 E C 2.079 178.743 176.600 0.106 0.000 1.000 66 E CA 1.760 58.244 56.400 0.141 0.000 0.803 66 E CB -0.138 29.676 29.700 0.189 0.000 0.750 66 E HN 0.386 nan 8.360 nan 0.000 0.448 67 I N 1.195 121.826 120.570 0.102 0.000 2.151 67 I HA -0.354 3.815 4.170 -0.002 0.000 0.243 67 I C 2.764 178.888 176.117 0.013 0.000 1.080 67 I CA 1.449 62.781 61.300 0.052 0.000 1.339 67 I CB -0.427 37.604 38.000 0.051 0.000 1.039 67 I HN 0.152 nan 8.210 nan 0.000 0.409 68 K N 1.696 122.106 120.400 0.016 0.000 2.009 68 K HA -0.213 4.106 4.320 -0.002 0.000 0.210 68 K C 2.153 178.743 176.600 -0.017 0.000 1.049 68 K CA 1.816 58.099 56.287 -0.005 0.000 0.929 68 K CB -0.186 32.315 32.500 0.001 0.000 0.714 68 K HN 0.270 nan 8.250 nan 0.000 0.440 69 I N 1.312 121.878 120.570 -0.007 0.000 2.127 69 I HA -0.308 3.861 4.170 -0.002 0.000 0.241 69 I C 2.327 178.376 176.117 -0.114 0.000 1.075 69 I CA 0.878 62.154 61.300 -0.040 0.000 1.334 69 I CB -0.450 37.554 38.000 0.005 0.000 1.040 69 I HN 0.226 nan 8.210 nan 0.000 0.405 70 L N 0.475 121.630 121.223 -0.112 0.000 2.079 70 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 70 L C 2.523 179.348 176.870 -0.076 0.000 1.081 70 L CA 1.819 56.581 54.840 -0.130 0.000 0.752 70 L CB -1.369 40.676 42.059 -0.024 0.000 0.896 70 L HN 0.374 nan 8.230 nan 0.000 0.433 71 Q N -1.293 118.476 119.800 -0.052 0.000 2.297 71 Q HA -0.171 4.168 4.340 -0.002 0.000 0.204 71 Q C 2.135 178.119 176.000 -0.026 0.000 0.962 71 Q CA 0.940 56.719 55.803 -0.040 0.000 0.879 71 Q CB 0.030 28.744 28.738 -0.040 0.000 0.947 71 Q HN 0.427 nan 8.270 nan 0.000 0.462 72 L N -0.518 120.688 121.223 -0.030 0.000 2.145 72 L HA 0.104 4.443 4.340 -0.002 0.000 0.201 72 L C 0.339 177.233 176.870 0.040 0.000 1.075 72 L CA 0.842 55.675 54.840 -0.012 0.000 0.773 72 L CB 0.183 42.220 42.059 -0.036 0.000 0.936 72 L HN -0.008 nan 8.230 nan 0.000 0.451 73 L N 3.425 124.666 121.223 0.030 0.000 2.433 73 L HA 0.182 4.521 4.340 -0.002 0.000 0.284 73 L C -0.498 176.478 176.870 0.178 0.000 1.120 73 L CA -0.066 54.891 54.840 0.195 0.000 0.879 73 L CB -0.338 41.760 42.059 0.066 0.000 1.232 73 L HN 0.123 nan 8.230 nan 0.000 0.454 74 K N 4.092 124.627 120.400 0.226 0.000 2.464 74 K HA 0.451 4.770 4.320 -0.002 0.000 0.252 74 K C -0.846 175.683 176.600 -0.118 0.000 1.000 74 K CA -0.372 55.946 56.287 0.052 0.000 0.951 74 K CB 1.210 33.739 32.500 0.047 0.000 1.183 74 K HN 0.437 nan 8.250 nan 0.000 0.445 75 H N 0.718 119.587 119.070 -0.335 0.000 3.046 75 H HA 0.080 4.635 4.556 -0.001 0.000 0.361 75 H C 0.337 175.526 175.328 -0.231 0.000 1.235 75 H CA -0.239 55.506 56.048 -0.505 0.000 1.146 75 H CB 2.219 31.267 29.762 -1.190 0.000 1.859 75 H HN 0.437 nan 8.280 nan 0.000 0.548 76 E N 2.431 122.209 120.200 -0.704 0.000 2.171 76 E HA -0.175 4.174 4.350 -0.002 0.000 0.197 76 E C 0.112 176.656 176.600 -0.093 0.000 0.997 76 E CA 1.952 58.141 56.400 -0.352 0.000 0.810 76 E CB 0.006 29.469 29.700 -0.396 0.000 0.738 76 E HN 0.629 nan 8.360 nan 0.000 0.467 77 N N -1.039 117.741 118.700 0.134 0.000 2.321 77 N HA 0.184 4.923 4.740 -0.002 0.000 0.242 77 N C -1.528 174.115 175.510 0.221 0.000 1.141 77 N CA -0.260 52.914 53.050 0.207 0.000 0.864 77 N CB 1.491 40.122 38.487 0.240 0.000 1.100 77 N HN -0.129 nan 8.380 nan 0.000 0.510 78 V N 0.936 120.970 119.914 0.201 0.000 2.638 78 V HA 0.245 4.364 4.120 -0.002 0.000 0.306 78 V C 0.395 176.589 176.094 0.167 0.000 1.052 78 V CA -1.060 61.375 62.300 0.225 0.000 0.885 78 V CB 2.153 34.108 31.823 0.220 0.000 0.999 78 V HN -0.147 nan 8.190 nan 0.000 0.424 79 V N 3.718 123.761 119.914 0.214 0.000 2.877 79 V HA -0.142 3.977 4.120 -0.002 0.000 0.294 79 V C 0.546 176.757 176.094 0.195 0.000 1.280 79 V CA 0.784 63.202 62.300 0.197 0.000 1.372 79 V CB 0.121 32.079 31.823 0.224 0.000 0.867 79 V HN 1.028 nan 8.190 nan 0.000 0.513 80 N N 3.949 122.773 118.700 0.206 0.000 2.444 80 N HA 0.389 5.128 4.740 -0.002 0.000 0.262 80 N C -0.892 174.721 175.510 0.172 0.000 0.974 80 N CA -0.643 52.496 53.050 0.150 0.000 0.933 80 N CB 1.285 39.826 38.487 0.089 0.000 1.137 80 N HN 0.591 nan 8.380 nan 0.000 0.498 81 L N 5.340 126.592 121.223 0.047 0.000 2.325 81 L HA 0.380 4.719 4.340 -0.002 0.000 0.284 81 L C 0.605 177.397 176.870 -0.130 0.000 1.089 81 L CA 0.295 55.003 54.840 -0.219 0.000 0.836 81 L CB 0.157 42.061 42.059 -0.258 0.000 1.184 81 L HN 0.745 nan 8.230 nan 0.000 0.444 82 I N 3.546 124.041 120.570 -0.124 0.000 2.333 82 I HA -0.003 4.166 4.170 -0.002 0.000 0.246 82 I C 0.555 176.654 176.117 -0.031 0.000 1.106 82 I CA 0.815 62.096 61.300 -0.032 0.000 1.411 82 I CB 0.041 38.059 38.000 0.030 0.000 1.082 82 I HN 0.829 nan 8.210 nan 0.000 0.420 83 E N -0.484 119.672 120.200 -0.072 0.000 2.421 83 E HA 0.405 4.754 4.350 -0.002 0.000 0.278 83 E C -1.376 175.197 176.600 -0.044 0.000 1.141 83 E CA -0.824 55.560 56.400 -0.027 0.000 0.880 83 E CB 1.081 30.813 29.700 0.053 0.000 1.381 83 E HN -0.135 nan 8.360 nan 0.000 0.436 84 I N 0.803 121.374 120.570 0.002 0.000 2.441 84 I HA 0.467 4.636 4.170 -0.002 0.000 0.295 84 I C -0.679 175.489 176.117 0.085 0.000 0.994 84 I CA -0.267 61.054 61.300 0.034 0.000 1.144 84 I CB 1.628 39.642 38.000 0.024 0.000 1.314 84 I HN 0.652 nan 8.210 nan 0.000 0.445 85 C N 4.964 124.344 119.300 0.133 0.000 2.667 85 C HA 0.810 5.269 4.460 -0.002 0.000 0.323 85 C C 0.307 175.418 174.990 0.203 0.000 1.214 85 C CA -0.699 58.411 59.018 0.154 0.000 1.721 85 C CB 1.981 29.812 27.740 0.152 0.000 2.275 85 C HN 0.918 nan 8.230 nan 0.000 0.491 86 R N 0.589 121.185 120.500 0.160 0.000 3.228 86 R HA 0.972 5.311 4.340 -0.002 0.000 0.229 86 R C -0.919 175.474 176.300 0.155 0.000 1.583 86 R CA -0.343 55.855 56.100 0.163 0.000 1.035 86 R CB 1.164 31.523 30.300 0.097 0.000 1.696 86 R HN 0.790 nan 8.270 nan 0.000 0.523 99 I N 1.334 121.893 120.570 -0.018 0.000 2.692 99 I HA 0.441 4.610 4.170 -0.002 0.000 0.293 99 I C -1.766 174.328 176.117 -0.039 0.000 1.200 99 I CA -0.531 60.820 61.300 0.084 0.000 1.036 99 I CB 1.817 39.932 38.000 0.191 0.000 1.258 99 I HN 0.768 nan 8.210 nan 0.000 0.421 100 Y N 4.955 125.315 120.300 0.099 0.000 2.376 100 Y HA 0.485 5.034 4.550 -0.002 0.000 0.340 100 Y C -0.187 175.746 175.900 0.055 0.000 0.965 100 Y CA -1.023 57.135 58.100 0.097 0.000 1.078 100 Y CB 2.012 40.524 38.460 0.086 0.000 1.193 100 Y HN 0.255 nan 8.280 nan 0.000 0.452 101 L N 4.283 125.620 121.223 0.191 0.000 2.313 101 L HA 0.301 4.641 4.340 -0.002 0.000 0.282 101 L C -0.415 176.418 176.870 -0.061 0.000 1.092 101 L CA -0.204 54.639 54.840 0.005 0.000 0.831 101 L CB 0.680 42.755 42.059 0.028 0.000 1.159 101 L HN 0.369 nan 8.230 nan 0.000 0.442 102 V N 5.297 125.078 119.914 -0.222 0.000 2.364 102 V HA 0.386 4.505 4.120 -0.002 0.000 0.272 102 V C -0.012 175.891 176.094 -0.319 0.000 1.036 102 V CA -0.421 61.753 62.300 -0.209 0.000 0.880 102 V CB 0.341 32.032 31.823 -0.221 0.000 0.991 102 V HN 0.378 nan 8.190 nan 0.000 0.460 103 F N 1.385 121.350 119.950 0.025 0.000 2.483 103 F HA 0.472 4.998 4.527 -0.002 0.000 0.329 103 F C 0.736 176.578 175.800 0.069 0.000 1.064 103 F CA -0.989 57.043 58.000 0.053 0.000 0.986 103 F CB 0.885 39.925 39.000 0.066 0.000 1.218 103 F HN 0.355 nan 8.300 nan 0.000 0.484 104 D N 1.355 121.921 120.400 0.276 0.000 2.458 104 D HA -0.006 4.633 4.640 -0.002 0.000 0.243 104 D C -0.510 175.927 176.300 0.228 0.000 1.146 104 D CA 0.269 54.397 54.000 0.213 0.000 0.877 104 D CB 0.414 41.306 40.800 0.153 0.000 1.176 104 D HN 0.228 nan 8.370 nan 0.000 0.461 105 F N 2.538 122.542 119.950 0.090 0.000 2.443 105 F HA 0.184 4.710 4.527 -0.002 0.000 0.353 105 F C -0.177 175.640 175.800 0.029 0.000 1.101 105 F CA -0.583 57.453 58.000 0.060 0.000 1.226 105 F CB 0.514 39.543 39.000 0.049 0.000 1.140 105 F HN 0.197 nan 8.300 nan 0.000 0.557 106 C N 7.052 125.829 119.300 -0.872 0.000 2.356 106 C HA 0.216 4.675 4.460 -0.002 0.000 0.324 106 C C 1.250 175.760 174.990 -0.801 0.000 1.167 106 C CA -0.767 57.903 59.018 -0.581 0.000 1.420 106 C CB 0.479 28.031 27.740 -0.314 0.000 2.036 106 C HN 0.991 nan 8.230 nan 0.000 0.435 107 E N 2.153 122.034 120.200 -0.532 0.000 2.049 107 E HA -0.139 4.210 4.350 -0.002 0.000 0.198 107 E C 0.480 176.764 176.600 -0.528 0.000 1.007 107 E CA 1.898 58.002 56.400 -0.494 0.000 0.809 107 E CB 0.017 29.389 29.700 -0.547 0.000 0.749 107 E HN 0.877 nan 8.360 nan 0.000 0.450 108 H N -0.947 118.079 119.070 -0.074 0.000 2.748 108 H HA 0.474 5.029 4.556 -0.002 0.000 0.315 108 H C -0.505 174.789 175.328 -0.058 0.000 1.429 108 H CA -0.368 55.656 56.048 -0.039 0.000 1.444 108 H CB 0.989 30.752 29.762 0.000 0.000 1.827 108 H HN 0.119 nan 8.280 nan 0.000 0.754 109 D N 0.104 120.578 120.400 0.123 0.000 2.886 109 D HA -0.014 4.625 4.640 -0.002 0.000 0.216 109 D C 0.264 176.598 176.300 0.057 0.000 1.256 109 D CA -0.588 53.439 54.000 0.044 0.000 0.844 109 D CB 1.834 42.629 40.800 -0.008 0.000 1.669 109 D HN 0.405 nan 8.370 nan 0.000 0.513 110 L N 2.965 124.206 121.223 0.031 0.000 2.021 110 L HA -0.204 4.135 4.340 -0.002 0.000 0.215 110 L C 2.569 179.470 176.870 0.052 0.000 1.074 110 L CA 3.006 57.867 54.840 0.034 0.000 0.760 110 L CB -0.938 41.106 42.059 -0.025 0.000 0.889 110 L HN 0.740 nan 8.230 nan 0.000 0.433 111 A N -0.944 121.897 122.820 0.035 0.000 1.851 111 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 111 A C 2.384 180.005 177.584 0.061 0.000 1.195 111 A CA 1.951 54.020 52.037 0.054 0.000 0.622 111 A CB -1.620 17.405 19.000 0.043 0.000 0.831 111 A HN 0.520 nan 8.150 nan 0.000 0.444 112 G N -0.403 108.428 108.800 0.052 0.000 2.440 112 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.218 112 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.218 112 G C 1.565 176.495 174.900 0.049 0.000 1.154 112 G CA 1.089 46.220 45.100 0.052 0.000 0.767 112 G HN 0.436 nan 8.290 nan 0.000 0.552 113 L N -0.115 121.145 121.223 0.062 0.000 2.056 113 L HA 0.031 4.371 4.340 -0.002 0.000 0.207 113 L C 2.887 179.796 176.870 0.064 0.000 1.078 113 L CA 0.467 55.331 54.840 0.041 0.000 0.749 113 L CB -0.408 41.712 42.059 0.101 0.000 0.901 113 L HN 0.176 nan 8.230 nan 0.000 0.433 114 L N -0.938 120.356 121.223 0.118 0.000 2.131 114 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 114 L C 2.603 179.510 176.870 0.063 0.000 1.092 114 L CA 0.955 55.863 54.840 0.114 0.000 0.759 114 L CB -0.426 41.690 42.059 0.096 0.000 0.903 114 L HN 0.206 nan 8.230 nan 0.000 0.435 115 S N -0.732 114.999 115.700 0.051 0.000 2.453 115 S HA -0.066 4.403 4.470 -0.002 0.000 0.231 115 S C 0.920 175.533 174.600 0.021 0.000 1.005 115 S CA 0.385 58.609 58.200 0.040 0.000 0.949 115 S CB -0.303 62.924 63.200 0.044 0.000 0.774 115 S HN 0.315 nan 8.310 nan 0.000 0.510 116 N N 1.971 120.674 118.700 0.005 0.000 2.415 116 N HA 0.113 4.852 4.740 -0.002 0.000 0.250 116 N C 0.903 176.391 175.510 -0.037 0.000 1.127 116 N CA -0.173 52.866 53.050 -0.019 0.000 0.945 116 N CB 1.014 39.478 38.487 -0.039 0.000 1.196 116 N HN 0.026 nan 8.380 nan 0.000 0.499 117 V N 1.881 121.783 119.914 -0.019 0.000 2.828 117 V HA -0.188 3.931 4.120 -0.002 0.000 0.260 117 V C 1.997 178.064 176.094 -0.044 0.000 1.101 117 V CA 1.008 63.296 62.300 -0.021 0.000 1.123 117 V CB -0.675 31.145 31.823 -0.004 0.000 0.704 117 V HN 0.515 nan 8.190 nan 0.000 0.493 118 L N 0.212 121.402 121.223 -0.054 0.000 2.109 118 L HA 0.091 4.430 4.340 -0.002 0.000 0.207 118 L C 1.202 178.003 176.870 -0.115 0.000 1.086 118 L CA 1.202 56.001 54.840 -0.068 0.000 0.760 118 L CB -0.681 41.344 42.059 -0.056 0.000 0.910 118 L HN 0.331 nan 8.230 nan 0.000 0.437 119 V N 0.892 120.708 119.914 -0.163 0.000 2.530 119 V HA 0.211 4.330 4.120 -0.002 0.000 0.282 119 V C 0.278 176.151 176.094 -0.368 0.000 1.048 119 V CA -0.454 61.674 62.300 -0.286 0.000 0.997 119 V CB 1.338 32.946 31.823 -0.357 0.000 0.987 119 V HN 0.200 nan 8.190 nan 0.000 0.477 120 K N 3.751 123.903 120.400 -0.413 0.000 2.471 120 K HA 0.566 4.885 4.320 -0.002 0.000 0.252 120 K C -1.637 174.729 176.600 -0.389 0.000 0.938 120 K CA -0.597 55.483 56.287 -0.344 0.000 0.796 120 K CB 1.381 33.793 32.500 -0.147 0.000 1.161 120 K HN 0.443 nan 8.250 nan 0.000 0.425 121 F N 1.914 121.810 119.950 -0.090 0.000 2.394 121 F HA 0.220 4.746 4.527 -0.001 0.000 0.340 121 F C 1.297 177.047 175.800 -0.083 0.000 1.105 121 F CA -0.395 57.539 58.000 -0.110 0.000 1.124 121 F CB 1.505 40.396 39.000 -0.181 0.000 1.145 121 F HN 0.490 nan 8.300 nan 0.000 0.505 122 T N 0.168 114.798 114.554 0.126 0.000 2.788 122 T HA 0.196 4.545 4.350 -0.002 0.000 0.280 122 T C 0.985 175.732 174.700 0.078 0.000 0.984 122 T CA -0.654 61.496 62.100 0.083 0.000 0.972 122 T CB 0.772 69.671 68.868 0.051 0.000 1.039 122 T HN 0.581 nan 8.240 nan 0.000 0.530 123 L N 0.778 122.061 121.223 0.099 0.000 2.093 123 L HA 0.079 4.418 4.340 -0.002 0.000 0.208 123 L C 2.846 179.726 176.870 0.017 0.000 1.085 123 L CA 1.923 56.838 54.840 0.126 0.000 0.755 123 L CB -1.112 41.054 42.059 0.179 0.000 0.904 123 L HN 0.880 nan 8.230 nan 0.000 0.435 124 S N -0.803 114.895 115.700 -0.003 0.000 2.383 124 S HA -0.207 4.262 4.470 -0.002 0.000 0.229 124 S C 1.815 176.383 174.600 -0.053 0.000 1.030 124 S CA 1.719 59.890 58.200 -0.048 0.000 1.002 124 S CB -0.161 63.025 63.200 -0.024 0.000 0.829 124 S HN 0.652 nan 8.310 nan 0.000 0.467 125 E N 0.614 120.806 120.200 -0.013 0.000 2.021 125 E HA 0.018 4.367 4.350 -0.002 0.000 0.189 125 E C 2.120 178.667 176.600 -0.089 0.000 0.980 125 E CA 1.151 57.549 56.400 -0.003 0.000 0.803 125 E CB -0.274 29.490 29.700 0.107 0.000 0.766 125 E HN 0.462 nan 8.360 nan 0.000 0.449 126 I N 1.612 122.083 120.570 -0.164 0.000 2.181 126 I HA -0.378 3.792 4.170 -0.002 0.000 0.247 126 I C 2.351 178.391 176.117 -0.128 0.000 1.081 126 I CA 1.442 62.545 61.300 -0.329 0.000 1.340 126 I CB -0.421 37.266 38.000 -0.522 0.000 1.036 126 I HN 0.120 nan 8.210 nan 0.000 0.417 127 K N 0.312 120.663 120.400 -0.081 0.000 2.032 127 K HA -0.254 4.065 4.320 -0.002 0.000 0.209 127 K C 2.264 178.890 176.600 0.043 0.000 1.048 127 K CA 1.622 57.826 56.287 -0.138 0.000 0.927 127 K CB -0.200 32.016 32.500 -0.473 0.000 0.712 127 K HN 0.075 nan 8.250 nan 0.000 0.441 128 R N 0.975 121.464 120.500 -0.018 0.000 2.081 128 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 128 R C 1.984 178.299 176.300 0.025 0.000 1.131 128 R CA 1.260 57.366 56.100 0.010 0.000 0.960 128 R CB -0.665 29.622 30.300 -0.022 0.000 0.856 128 R HN -0.022 nan 8.270 nan 0.000 0.436 129 V N 0.443 120.337 119.914 -0.033 0.000 2.233 129 V HA -0.328 3.791 4.120 -0.002 0.000 0.247 129 V C 2.306 178.413 176.094 0.022 0.000 1.050 129 V CA 2.115 64.377 62.300 -0.062 0.000 1.010 129 V CB -0.443 31.248 31.823 -0.220 0.000 0.637 129 V HN 0.349 nan 8.190 nan 0.000 0.444 130 M N -0.696 118.965 119.600 0.102 0.000 2.195 130 M HA -0.240 4.239 4.480 -0.002 0.000 0.260 130 M C 2.110 178.599 176.300 0.315 0.000 1.066 130 M CA 1.633 57.082 55.300 0.248 0.000 1.089 130 M CB -1.349 31.487 32.600 0.393 0.000 1.377 130 M HN 0.517 nan 8.290 nan 0.000 0.411 131 Q N -0.271 119.724 119.800 0.325 0.000 2.020 131 Q HA -0.097 4.242 4.340 -0.002 0.000 0.198 131 Q C 2.064 178.037 176.000 -0.046 0.000 0.974 131 Q CA 1.322 57.122 55.803 -0.005 0.000 0.829 131 Q CB 0.053 28.784 28.738 -0.012 0.000 0.894 131 Q HN 0.481 nan 8.270 nan 0.000 0.433 132 M N 0.058 119.662 119.600 0.006 0.000 2.159 132 M HA -0.165 4.314 4.480 -0.002 0.000 0.263 132 M C 2.217 178.532 176.300 0.025 0.000 1.063 132 M CA 0.958 56.268 55.300 0.016 0.000 1.110 132 M CB -0.358 32.252 32.600 0.017 0.000 1.374 132 M HN 0.288 nan 8.290 nan 0.000 0.411 133 L N 1.030 122.263 121.223 0.017 0.000 1.955 133 L HA -0.185 4.154 4.340 -0.002 0.000 0.213 133 L C 2.248 179.121 176.870 0.006 0.000 1.072 133 L CA 1.824 56.666 54.840 0.004 0.000 0.755 133 L CB -0.507 41.550 42.059 -0.004 0.000 0.888 133 L HN 0.212 nan 8.230 nan 0.000 0.432 134 L N -0.335 120.894 121.223 0.010 0.000 2.191 134 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 134 L C 2.178 179.058 176.870 0.017 0.000 1.103 134 L CA 1.256 56.100 54.840 0.007 0.000 0.769 134 L CB -0.624 41.421 42.059 -0.023 0.000 0.908 134 L HN 0.435 nan 8.230 nan 0.000 0.438 135 N N 0.085 118.787 118.700 0.002 0.000 2.354 135 N HA -0.091 4.649 4.740 -0.002 0.000 0.179 135 N C 1.789 177.332 175.510 0.056 0.000 1.021 135 N CA 1.158 54.236 53.050 0.047 0.000 0.887 135 N CB -0.033 38.485 38.487 0.052 0.000 0.974 135 N HN 0.210 nan 8.380 nan 0.000 0.437 136 G N 0.299 109.121 108.800 0.037 0.000 2.394 136 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.215 136 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.215 136 G C 1.502 176.394 174.900 -0.013 0.000 1.165 136 G CA 0.342 45.444 45.100 0.004 0.000 0.784 136 G HN 0.273 nan 8.290 nan 0.000 0.535 137 L N -0.822 120.364 121.223 -0.062 0.000 2.046 137 L HA -0.072 4.267 4.340 -0.002 0.000 0.208 137 L C 2.579 179.278 176.870 -0.285 0.000 1.077 137 L CA 1.309 55.987 54.840 -0.270 0.000 0.747 137 L CB -0.551 41.387 42.059 -0.202 0.000 0.896 137 L HN 0.333 nan 8.230 nan 0.000 0.432 138 Y N -0.309 119.913 120.300 -0.130 0.000 2.207 138 Y HA -0.383 4.166 4.550 -0.001 0.000 0.287 138 Y C 2.614 178.493 175.900 -0.034 0.000 1.156 138 Y CA 1.905 59.986 58.100 -0.032 0.000 1.182 138 Y CB -0.355 38.112 38.460 0.012 0.000 0.979 138 Y HN 0.166 nan 8.280 nan 0.000 0.521 139 Y N 1.012 121.265 120.300 -0.079 0.000 2.153 139 Y HA -0.196 4.353 4.550 -0.001 0.000 0.289 139 Y C 2.378 178.188 175.900 -0.149 0.000 1.127 139 Y CA 2.062 60.062 58.100 -0.167 0.000 1.131 139 Y CB -0.706 37.447 38.460 -0.510 0.000 0.995 139 Y HN 0.257 nan 8.280 nan 0.000 0.505 140 I N -1.800 118.666 120.570 -0.174 0.000 2.394 140 I HA -0.230 3.939 4.170 -0.002 0.000 0.251 140 I C 1.833 177.929 176.117 -0.035 0.000 1.136 140 I CA 1.875 63.094 61.300 -0.134 0.000 1.425 140 I CB -0.830 37.264 38.000 0.157 0.000 1.079 140 I HN 0.247 nan 8.210 nan 0.000 0.425 141 H N 0.812 119.876 119.070 -0.009 0.000 2.363 141 H HA -0.037 4.518 4.556 -0.001 0.000 0.301 141 H C 2.320 177.618 175.328 -0.049 0.000 1.074 141 H CA 1.044 57.152 56.048 0.099 0.000 1.354 141 H CB -0.106 29.709 29.762 0.088 0.000 1.397 141 H HN 0.282 nan 8.280 nan 0.000 0.516 142 R N 1.263 121.670 120.500 -0.155 0.000 2.159 142 R HA -0.111 4.228 4.340 -0.002 0.000 0.237 142 R C 0.606 176.749 176.300 -0.262 0.000 1.131 142 R CA 1.178 57.114 56.100 -0.273 0.000 0.982 142 R CB -0.019 30.008 30.300 -0.456 0.000 0.868 142 R HN 0.427 nan 8.270 nan 0.000 0.453 143 N N 0.999 119.506 118.700 -0.322 0.000 2.295 143 N HA 0.003 4.742 4.740 -0.002 0.000 0.221 143 N C -0.574 174.772 175.510 -0.273 0.000 1.129 143 N CA 0.021 52.885 53.050 -0.311 0.000 0.836 143 N CB 0.643 38.887 38.487 -0.404 0.000 1.040 143 N HN 0.045 nan 8.380 nan 0.000 0.494 144 K N 0.485 120.676 120.400 -0.350 0.000 3.117 144 K HA -0.145 4.175 4.320 -0.002 0.000 0.269 144 K C -0.597 175.760 176.600 -0.405 0.000 1.098 144 K CA 0.706 56.499 56.287 -0.823 0.000 0.785 144 K CB -1.699 30.373 32.500 -0.712 0.000 1.242 144 K HN 0.330 nan 8.250 nan 0.000 0.491 145 I N 1.112 121.744 120.570 0.103 0.000 2.498 145 I HA 0.366 4.535 4.170 -0.002 0.000 0.290 145 I C 0.605 177.024 176.117 0.504 0.000 1.032 145 I CA -0.883 60.581 61.300 0.273 0.000 1.073 145 I CB 1.793 39.899 38.000 0.177 0.000 1.251 145 I HN -0.031 nan 8.210 nan 0.000 0.426 146 L N 4.851 126.306 121.223 0.386 0.000 2.307 146 L HA 0.353 4.692 4.340 -0.002 0.000 0.282 146 L C 1.493 178.513 176.870 0.251 0.000 1.051 146 L CA -0.612 54.398 54.840 0.284 0.000 0.804 146 L CB 1.523 43.651 42.059 0.115 0.000 1.197 146 L HN 0.626 nan 8.230 nan 0.000 0.431 147 H N 4.512 123.684 119.070 0.169 0.000 2.284 147 H HA -0.021 4.534 4.556 -0.002 0.000 0.304 147 H C 0.699 176.012 175.328 -0.025 0.000 1.069 147 H CA 1.732 57.782 56.048 0.002 0.000 1.327 147 H CB 0.522 30.212 29.762 -0.121 0.000 1.387 147 H HN 0.614 nan 8.280 nan 0.000 0.498 148 R N -0.479 120.137 120.500 0.194 0.000 3.954 148 R HA -0.161 4.178 4.340 -0.002 0.000 0.422 148 R C -0.478 175.881 176.300 0.099 0.000 1.091 148 R CA 1.057 57.220 56.100 0.105 0.000 1.168 148 R CB -1.730 28.603 30.300 0.054 0.000 1.752 148 R HN 0.337 nan 8.270 nan 0.000 0.547 149 D N 0.058 120.629 120.400 0.284 0.000 2.837 149 D HA 0.165 4.804 4.640 -0.002 0.000 0.340 149 D C -0.062 176.265 176.300 0.045 0.000 1.451 149 D CA -0.205 53.877 54.000 0.136 0.000 0.798 149 D CB 0.347 41.164 40.800 0.028 0.000 1.169 149 D HN 0.010 nan 8.370 nan 0.000 0.449 150 M N 1.878 121.444 119.600 -0.056 0.000 2.327 150 M HA 0.074 4.553 4.480 -0.002 0.000 0.353 150 M C 0.270 176.264 176.300 -0.511 0.000 1.539 150 M CA 0.848 55.971 55.300 -0.295 0.000 1.039 150 M CB -0.238 32.271 32.600 -0.151 0.000 1.967 150 M HN 0.159 nan 8.290 nan 0.000 0.459 151 K N 1.537 121.531 120.400 -0.678 0.000 2.639 151 K HA 0.508 4.827 4.320 -0.002 0.000 0.279 151 K C -0.167 176.100 176.600 -0.554 0.000 0.976 151 K CA -0.324 55.226 56.287 -1.227 0.000 0.861 151 K CB 0.439 32.284 32.500 -1.092 0.000 1.436 151 K HN 0.351 nan 8.250 nan 0.000 0.400 152 A N 1.481 124.096 122.820 -0.342 0.000 1.986 152 A HA -0.131 4.189 4.320 -0.002 0.000 0.220 152 A C 2.098 179.624 177.584 -0.097 0.000 1.171 152 A CA 2.354 54.328 52.037 -0.104 0.000 0.640 152 A CB -0.907 18.121 19.000 0.048 0.000 0.811 152 A HN 0.901 nan 8.150 nan 0.000 0.451 153 A N -0.813 121.944 122.820 -0.105 0.000 2.172 153 A HA -0.052 4.267 4.320 -0.002 0.000 0.216 153 A C 1.511 179.033 177.584 -0.102 0.000 1.154 153 A CA 1.361 53.353 52.037 -0.076 0.000 0.701 153 A CB -0.312 18.651 19.000 -0.062 0.000 0.789 153 A HN 0.476 nan 8.150 nan 0.000 0.465 154 N N -0.586 118.026 118.700 -0.146 0.000 2.203 154 N HA 0.162 4.901 4.740 -0.002 0.000 0.207 154 N C -0.666 174.758 175.510 -0.142 0.000 1.130 154 N CA 0.208 53.175 53.050 -0.139 0.000 0.861 154 N CB 0.905 39.304 38.487 -0.146 0.000 1.005 154 N HN 0.140 nan 8.380 nan 0.000 0.507 155 V N 2.374 122.211 119.914 -0.128 0.000 2.333 155 V HA 0.376 4.495 4.120 -0.002 0.000 0.274 155 V C 0.259 176.318 176.094 -0.058 0.000 1.028 155 V CA -0.609 61.633 62.300 -0.097 0.000 0.851 155 V CB 1.223 32.986 31.823 -0.101 0.000 1.000 155 V HN 0.000 nan 8.190 nan 0.000 0.456 156 L N 5.848 127.044 121.223 -0.045 0.000 2.344 156 L HA 0.676 5.016 4.340 -0.002 0.000 0.272 156 L C -0.427 176.437 176.870 -0.009 0.000 1.035 156 L CA -0.572 54.243 54.840 -0.041 0.000 0.807 156 L CB 1.737 43.749 42.059 -0.078 0.000 1.237 156 L HN 0.445 nan 8.230 nan 0.000 0.442 157 I N 0.309 120.889 120.570 0.018 0.000 2.545 157 I HA 0.348 4.517 4.170 -0.002 0.000 0.292 157 I C 0.237 176.381 176.117 0.046 0.000 1.040 157 I CA -0.578 60.756 61.300 0.056 0.000 1.068 157 I CB 2.273 40.343 38.000 0.117 0.000 1.251 157 I HN 0.636 nan 8.210 nan 0.000 0.424 158 T N 1.121 115.697 114.554 0.037 0.000 2.847 158 T HA 0.349 4.698 4.350 -0.002 0.000 0.279 158 T C 1.107 175.854 174.700 0.078 0.000 0.984 158 T CA -0.619 61.492 62.100 0.018 0.000 0.988 158 T CB 1.259 70.142 68.868 0.025 0.000 1.040 158 T HN 0.541 nan 8.240 nan 0.000 0.528 159 R N 0.244 120.781 120.500 0.062 0.000 2.127 159 R HA -0.095 4.244 4.340 -0.002 0.000 0.238 159 R C 0.850 177.213 176.300 0.105 0.000 1.134 159 R CA 1.590 57.755 56.100 0.109 0.000 0.975 159 R CB -0.303 30.049 30.300 0.087 0.000 0.865 159 R HN 0.646 nan 8.270 nan 0.000 0.447 160 D N -0.903 119.542 120.400 0.074 0.000 2.324 160 D HA 0.086 4.725 4.640 -0.002 0.000 0.235 160 D C 0.861 177.192 176.300 0.052 0.000 1.095 160 D CA 0.705 54.739 54.000 0.056 0.000 0.871 160 D CB 0.455 41.279 40.800 0.040 0.000 0.906 160 D HN 0.405 nan 8.370 nan 0.000 0.522 161 G N 0.127 108.970 108.800 0.071 0.000 2.137 161 G HA2 -0.257 3.703 3.960 -0.002 0.000 0.237 161 G HA3 -0.257 3.703 3.960 -0.002 0.000 0.237 161 G C 0.144 175.072 174.900 0.045 0.000 1.002 161 G CA 0.046 45.185 45.100 0.064 0.000 0.702 161 G HN 0.286 nan 8.290 nan 0.000 0.515 162 V N 1.309 121.248 119.914 0.041 0.000 2.350 162 V HA 0.574 4.693 4.120 -0.002 0.000 0.276 162 V C 0.847 176.957 176.094 0.027 0.000 1.028 162 V CA -0.728 61.587 62.300 0.024 0.000 0.860 162 V CB 1.696 33.527 31.823 0.014 0.000 0.990 162 V HN 0.487 nan 8.190 nan 0.000 0.453 163 L N 6.338 127.574 121.223 0.022 0.000 2.367 163 L HA 0.435 4.774 4.340 -0.002 0.000 0.275 163 L C -0.237 176.652 176.870 0.032 0.000 1.129 163 L CA -0.023 54.828 54.840 0.020 0.000 0.839 163 L CB 0.276 42.339 42.059 0.007 0.000 1.133 163 L HN 0.494 nan 8.230 nan 0.000 0.453 164 K N 6.982 127.401 120.400 0.031 0.000 2.413 164 K HA 0.403 4.722 4.320 -0.002 0.000 0.257 164 K C -0.766 175.873 176.600 0.065 0.000 0.946 164 K CA -0.596 55.729 56.287 0.064 0.000 0.823 164 K CB 2.017 34.553 32.500 0.059 0.000 1.109 164 K HN 0.670 nan 8.250 nan 0.000 0.427 165 L N 2.234 123.525 121.223 0.114 0.000 2.455 165 L HA 0.233 4.572 4.340 -0.002 0.000 0.272 165 L C 0.467 177.487 176.870 0.250 0.000 1.174 165 L CA 0.063 54.964 54.840 0.102 0.000 0.869 165 L CB 0.569 42.719 42.059 0.152 0.000 1.130 165 L HN 0.712 nan 8.230 nan 0.000 0.474 166 A N 2.535 125.415 122.820 0.100 0.000 2.532 166 A HA 0.550 4.869 4.320 -0.002 0.000 0.290 166 A C -0.621 176.989 177.584 0.043 0.000 1.143 166 A CA -0.439 51.689 52.037 0.152 0.000 0.728 166 A CB 1.396 20.400 19.000 0.006 0.000 1.317 166 A HN 0.728 nan 8.150 nan 0.000 0.414 167 D N -1.109 119.338 120.400 0.078 0.000 3.729 167 D HA -0.152 4.487 4.640 -0.002 0.000 0.242 167 D C -0.790 175.415 176.300 -0.159 0.000 1.091 167 D CA 0.805 54.801 54.000 -0.006 0.000 1.096 167 D CB -1.254 39.508 40.800 -0.064 0.000 0.901 167 D HN 0.467 nan 8.370 nan 0.000 0.416 168 F N 0.237 120.141 119.950 -0.077 0.000 2.730 168 F HA 0.342 4.868 4.527 -0.002 0.000 0.295 168 F C 2.225 177.973 175.800 -0.087 0.000 1.143 168 F CA 0.012 57.914 58.000 -0.163 0.000 1.367 168 F CB 0.719 39.691 39.000 -0.047 0.000 0.970 168 F HN 0.361 nan 8.300 nan 0.000 0.514 169 G N -0.016 108.814 108.800 0.049 0.000 2.471 169 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.219 169 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.219 169 G C 1.444 176.358 174.900 0.022 0.000 1.125 169 G CA 0.474 45.612 45.100 0.064 0.000 0.775 169 G HN 0.268 nan 8.290 nan 0.000 0.548 170 L N 0.303 121.497 121.223 -0.048 0.000 2.616 170 L HA 0.403 4.742 4.340 -0.002 0.000 0.229 170 L C 1.631 178.482 176.870 -0.031 0.000 1.110 170 L CA 0.160 54.977 54.840 -0.038 0.000 0.884 170 L CB -0.548 41.476 42.059 -0.058 0.000 1.115 170 L HN 0.218 nan 8.230 nan 0.000 0.481 171 A N 1.560 124.352 122.820 -0.046 0.000 2.445 171 A HA 0.408 4.727 4.320 -0.002 0.000 0.242 171 A C 0.501 178.121 177.584 0.061 0.000 1.075 171 A CA -0.041 52.006 52.037 0.017 0.000 0.777 171 A CB 0.238 19.316 19.000 0.130 0.000 1.013 171 A HN 0.510 nan 8.150 nan 0.000 0.493 172 R N 0.467 120.999 120.500 0.054 0.000 2.799 172 R HA 0.773 5.112 4.340 -0.002 0.000 0.270 172 R C -0.356 175.953 176.300 0.015 0.000 1.010 172 R CA -0.286 55.822 56.100 0.012 0.000 0.916 172 R CB 1.339 31.605 30.300 -0.055 0.000 1.228 172 R HN 0.908 nan 8.270 nan 0.000 0.469 173 A N 1.059 123.865 122.820 -0.024 0.000 2.272 173 A HA 0.719 5.039 4.320 -0.002 0.000 0.275 173 A C -0.547 177.007 177.584 -0.050 0.000 1.096 173 A CA -0.430 51.584 52.037 -0.038 0.000 0.822 173 A CB 0.109 19.065 19.000 -0.074 0.000 1.088 173 A HN 0.697 nan 8.150 nan 0.000 0.495 174 F N -1.479 118.392 119.950 -0.132 0.000 2.715 174 F HA 0.810 5.335 4.527 -0.002 0.000 0.318 174 F C -0.272 175.549 175.800 0.034 0.000 1.141 174 F CA -0.105 57.838 58.000 -0.094 0.000 0.950 174 F CB 1.120 40.024 39.000 -0.160 0.000 1.374 174 F HN 1.020 nan 8.300 nan 0.000 0.477 184 R N 0.416 120.604 120.500 -0.520 0.000 2.776 184 R HA 0.294 4.634 4.340 -0.002 0.000 0.391 184 R C -0.594 175.644 176.300 -0.103 0.000 1.116 184 R CA -0.409 55.553 56.100 -0.231 0.000 1.056 184 R CB 0.158 30.394 30.300 -0.107 0.000 1.369 184 R HN 0.007 nan 8.270 nan 0.000 0.590 188 R N 1.607 122.122 120.500 0.025 0.000 3.641 188 R HA 0.227 4.566 4.340 -0.002 0.000 0.189 188 R C -0.436 175.862 176.300 -0.003 0.000 1.706 188 R CA 0.045 56.146 56.100 0.002 0.000 1.311 188 R CB -0.381 29.924 30.300 0.007 0.000 1.330 188 R HN 0.150 nan 8.270 nan 0.000 0.727 189 V N -2.058 117.839 119.914 -0.028 0.000 3.001 189 V HA 0.659 4.778 4.120 -0.002 0.000 0.314 189 V C -0.060 176.010 176.094 -0.040 0.000 1.099 189 V CA -1.238 61.047 62.300 -0.025 0.000 0.989 189 V CB 2.139 33.955 31.823 -0.012 0.000 1.040 189 V HN 0.229 nan 8.190 nan 0.000 0.434 190 V N 0.090 119.995 119.914 -0.015 0.000 3.401 190 V HA -0.156 3.963 4.120 -0.002 0.000 0.488 190 V C 0.462 176.567 176.094 0.018 0.000 0.682 190 V CA 0.569 62.877 62.300 0.013 0.000 2.033 190 V CB -1.843 29.999 31.823 0.031 0.000 2.477 190 V HN 1.377 nan 8.190 nan 0.000 0.503 191 T N 5.650 120.219 114.554 0.025 0.000 2.939 191 T HA 0.165 4.514 4.350 -0.002 0.000 0.319 191 T C 1.145 175.880 174.700 0.058 0.000 1.082 191 T CA 0.513 62.615 62.100 0.005 0.000 1.133 191 T CB 0.590 69.456 68.868 -0.003 0.000 1.019 191 T HN 0.998 nan 8.240 nan 0.000 0.548 192 L N 2.432 123.636 121.223 -0.032 0.000 2.013 192 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 192 L C 1.932 178.917 176.870 0.190 0.000 1.073 192 L CA 1.948 56.807 54.840 0.032 0.000 0.753 192 L CB -0.699 41.352 42.059 -0.014 0.000 0.890 192 L HN 0.746 nan 8.230 nan 0.000 0.432 193 W N -1.230 120.090 121.300 0.033 0.000 2.392 193 W HA -0.152 4.507 4.660 -0.002 0.000 0.279 193 W C 2.189 178.619 176.519 -0.148 0.000 1.225 193 W CA 0.767 58.048 57.345 -0.107 0.000 1.233 193 W CB -1.165 28.153 29.460 -0.237 0.000 1.122 193 W HN 0.290 nan 8.180 nan 0.000 0.561 194 Y N -0.906 119.564 120.300 0.283 0.000 2.449 194 Y HA 0.208 4.757 4.550 -0.002 0.000 0.254 194 Y C 1.480 177.566 175.900 0.311 0.000 1.140 194 Y CA -0.343 57.920 58.100 0.272 0.000 1.272 194 Y CB -0.189 38.370 38.460 0.165 0.000 1.114 194 Y HN -0.349 nan 8.280 nan 0.000 0.525 195 R N 2.546 123.215 120.500 0.282 0.000 2.489 195 R HA 0.124 4.463 4.340 -0.002 0.000 0.287 195 R C -2.768 173.415 176.300 -0.195 0.000 1.053 195 R CA -1.564 54.573 56.100 0.060 0.000 1.036 195 R CB 0.310 30.612 30.300 0.003 0.000 0.966 195 R HN -0.060 nan 8.270 nan 0.000 0.432 196 P HA 0.210 nan 4.420 nan 0.000 0.279 196 P C -2.338 174.491 177.300 -0.785 0.000 1.252 196 P CA -1.648 60.686 63.100 -1.277 0.000 0.811 196 P CB 0.592 31.810 31.700 -0.803 0.000 1.035 197 P HA -0.248 nan 4.420 nan 0.000 0.215 197 P C 1.517 178.735 177.300 -0.136 0.000 1.163 197 P CA 1.775 64.657 63.100 -0.362 0.000 0.894 197 P CB -0.302 31.252 31.700 -0.244 0.000 0.791 198 E N 0.147 120.315 120.200 -0.053 0.000 2.160 198 E HA -0.181 4.169 4.350 -0.002 0.000 0.195 198 E C 1.980 178.596 176.600 0.025 0.000 0.991 198 E CA 1.312 57.779 56.400 0.113 0.000 0.810 198 E CB -1.343 28.485 29.700 0.212 0.000 0.742 198 E HN 0.290 nan 8.360 nan 0.000 0.466 199 L N 0.318 121.477 121.223 -0.106 0.000 2.109 199 L HA -0.059 4.280 4.340 -0.002 0.000 0.207 199 L C 2.754 179.585 176.870 -0.065 0.000 1.086 199 L CA 0.646 55.415 54.840 -0.119 0.000 0.760 199 L CB -0.320 41.600 42.059 -0.232 0.000 0.910 199 L HN 0.064 nan 8.230 nan 0.000 0.437 200 L N -0.744 120.427 121.223 -0.088 0.000 2.217 200 L HA -0.153 4.186 4.340 -0.002 0.000 0.211 200 L C 2.065 178.912 176.870 -0.039 0.000 1.107 200 L CA 0.336 55.141 54.840 -0.058 0.000 0.783 200 L CB -0.220 41.796 42.059 -0.072 0.000 0.919 200 L HN 0.241 nan 8.230 nan 0.000 0.442 201 L N 0.317 121.501 121.223 -0.064 0.000 2.627 201 L HA 0.225 4.564 4.340 -0.002 0.000 0.233 201 L C 1.224 178.142 176.870 0.081 0.000 1.144 201 L CA 0.885 55.671 54.840 -0.091 0.000 0.892 201 L CB -0.732 41.083 42.059 -0.407 0.000 1.039 201 L HN 0.296 nan 8.230 nan 0.000 0.442 202 G N 0.029 108.887 108.800 0.096 0.000 2.132 202 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.228 202 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.228 202 G C 0.199 175.209 174.900 0.185 0.000 1.000 202 G CA 0.371 45.547 45.100 0.128 0.000 0.693 202 G HN 0.494 nan 8.290 nan 0.000 0.515 203 E N -0.076 120.276 120.200 0.253 0.000 2.366 203 E HA 0.656 5.005 4.350 -0.002 0.000 0.266 203 E C 1.209 177.977 176.600 0.280 0.000 1.051 203 E CA -0.260 56.314 56.400 0.291 0.000 0.884 203 E CB 0.287 30.249 29.700 0.436 0.000 1.006 203 E HN 0.347 nan 8.360 nan 0.000 0.417 204 R N 2.618 123.257 120.500 0.232 0.000 2.527 204 R HA 0.137 4.476 4.340 -0.002 0.000 0.402 204 R C -0.610 175.689 176.300 -0.001 0.000 0.933 204 R CA 0.014 56.250 56.100 0.227 0.000 1.171 204 R CB 0.558 30.923 30.300 0.108 0.000 1.612 204 R HN 0.416 nan 8.270 nan 0.000 0.546 205 D N 0.792 121.205 120.400 0.022 0.000 2.957 205 D HA 0.078 4.717 4.640 -0.002 0.000 0.352 205 D C -0.743 175.546 176.300 -0.019 0.000 1.352 205 D CA -0.450 53.470 54.000 -0.133 0.000 0.831 205 D CB 0.206 40.944 40.800 -0.105 0.000 1.147 205 D HN 0.120 nan 8.370 nan 0.000 0.467 206 Y N -1.621 118.720 120.300 0.068 0.000 2.374 206 Y HA 0.835 5.384 4.550 -0.001 0.000 0.322 206 Y C 0.799 176.702 175.900 0.004 0.000 1.275 206 Y CA -0.899 57.229 58.100 0.046 0.000 1.307 206 Y CB 0.918 39.407 38.460 0.049 0.000 1.282 206 Y HN -0.100 nan 8.280 nan 0.000 0.509 207 G N -0.283 108.531 108.800 0.023 0.000 3.247 207 G HA2 0.405 4.364 3.960 -0.002 0.000 0.226 207 G HA3 0.405 4.364 3.960 -0.002 0.000 0.226 207 G C -2.320 172.369 174.900 -0.351 0.000 1.220 207 G CA -1.547 43.361 45.100 -0.320 0.000 0.875 207 G HN 0.355 nan 8.290 nan 0.000 0.606 208 P HA -0.005 nan 4.420 nan 0.000 0.220 208 P C -1.532 175.565 177.300 -0.340 0.000 1.144 208 P CA 1.224 63.856 63.100 -0.779 0.000 0.800 208 P CB -0.414 30.727 31.700 -0.933 0.000 0.772 209 P HA -0.113 nan 4.420 nan 0.000 0.220 209 P C 1.586 178.907 177.300 0.036 0.000 1.148 209 P CA 0.951 64.031 63.100 -0.033 0.000 0.803 209 P CB -0.746 30.936 31.700 -0.031 0.000 0.782 210 I N -2.930 117.649 120.570 0.015 0.000 2.361 210 I HA -0.182 3.987 4.170 -0.002 0.000 0.251 210 I C 1.260 177.451 176.117 0.123 0.000 1.133 210 I CA 1.868 63.190 61.300 0.037 0.000 1.413 210 I CB -0.732 37.236 38.000 -0.053 0.000 1.073 210 I HN -0.200 nan 8.210 nan 0.000 0.424 211 D N 1.377 121.851 120.400 0.124 0.000 2.224 211 D HA -0.018 4.621 4.640 -0.002 0.000 0.205 211 D C 2.268 178.674 176.300 0.176 0.000 0.965 211 D CA 1.177 55.284 54.000 0.178 0.000 0.852 211 D CB -0.024 40.963 40.800 0.311 0.000 0.947 211 D HN 0.427 nan 8.370 nan 0.000 0.494 212 L N -0.067 121.266 121.223 0.183 0.000 2.131 212 L HA -0.035 4.305 4.340 -0.002 0.000 0.206 212 L C 2.381 179.338 176.870 0.145 0.000 1.087 212 L CA 0.506 55.437 54.840 0.152 0.000 0.767 212 L CB -0.135 42.007 42.059 0.137 0.000 0.917 212 L HN 0.191 nan 8.230 nan 0.000 0.441 213 W N 1.166 122.470 121.300 0.007 0.000 2.321 213 W HA -0.199 4.460 4.660 -0.001 0.000 0.306 213 W C 1.925 178.468 176.519 0.040 0.000 1.217 213 W CA 1.898 59.243 57.345 0.001 0.000 1.257 213 W CB -0.414 29.037 29.460 -0.015 0.000 1.145 213 W HN 0.238 nan 8.180 nan 0.000 0.509 214 G N 0.320 109.282 108.800 0.270 0.000 2.432 214 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.219 214 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.219 214 G C 1.692 176.642 174.900 0.084 0.000 1.135 214 G CA 1.397 46.631 45.100 0.223 0.000 0.767 214 G HN 0.365 nan 8.290 nan 0.000 0.550 215 A N 0.716 123.552 122.820 0.027 0.000 2.014 215 A HA 0.256 4.575 4.320 -0.002 0.000 0.218 215 A C 2.591 180.141 177.584 -0.057 0.000 1.163 215 A CA 1.781 53.812 52.037 -0.009 0.000 0.652 215 A CB -0.707 18.301 19.000 0.013 0.000 0.808 215 A HN 0.442 nan 8.150 nan 0.000 0.449 216 G N -0.465 108.252 108.800 -0.138 0.000 2.414 216 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.215 216 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.215 216 G C 1.569 176.316 174.900 -0.254 0.000 1.188 216 G CA 1.377 46.322 45.100 -0.258 0.000 0.783 216 G HN 0.530 nan 8.290 nan 0.000 0.537 217 C N 0.462 119.597 119.300 -0.274 0.000 2.435 217 C HA 0.119 4.579 4.460 -0.002 0.000 0.279 217 C C 2.796 177.781 174.990 -0.008 0.000 1.321 217 C CA 0.156 59.059 59.018 -0.191 0.000 1.752 217 C CB -1.046 26.568 27.740 -0.210 0.000 1.959 217 C HN 0.437 nan 8.230 nan 0.000 0.500 218 I N 0.387 121.014 120.570 0.094 0.000 2.315 218 I HA -0.231 3.938 4.170 -0.002 0.000 0.248 218 I C 2.695 178.807 176.117 -0.008 0.000 1.117 218 I CA 1.452 62.806 61.300 0.090 0.000 1.404 218 I CB -0.378 37.643 38.000 0.035 0.000 1.071 218 I HN 0.382 nan 8.210 nan 0.000 0.419 219 M N 0.568 120.151 119.600 -0.030 0.000 2.098 219 M HA -0.156 4.323 4.480 -0.002 0.000 0.262 219 M C 2.518 178.873 176.300 0.092 0.000 1.072 219 M CA 1.993 57.287 55.300 -0.009 0.000 1.133 219 M CB -0.115 32.468 32.600 -0.029 0.000 1.344 219 M HN 0.245 nan 8.290 nan 0.000 0.414 220 A N 0.115 122.951 122.820 0.027 0.000 1.917 220 A HA -0.282 4.037 4.320 -0.002 0.000 0.219 220 A C 1.868 179.490 177.584 0.063 0.000 1.182 220 A CA 2.283 54.347 52.037 0.045 0.000 0.633 220 A CB -1.055 17.880 19.000 -0.109 0.000 0.819 220 A HN 0.715 nan 8.150 nan 0.000 0.448 221 E N -1.058 119.134 120.200 -0.012 0.000 2.267 221 E HA -0.171 4.178 4.350 -0.002 0.000 0.197 221 E C 1.778 178.358 176.600 -0.032 0.000 0.998 221 E CA 1.039 57.422 56.400 -0.030 0.000 0.830 221 E CB -0.113 29.591 29.700 0.007 0.000 0.751 221 E HN 0.499 nan 8.360 nan 0.000 0.491 222 M N -0.832 118.719 119.600 -0.082 0.000 2.374 222 M HA -0.141 4.338 4.480 -0.002 0.000 0.264 222 M C 1.410 177.496 176.300 -0.356 0.000 1.067 222 M CA 1.062 56.170 55.300 -0.320 0.000 1.103 222 M CB -0.476 31.750 32.600 -0.624 0.000 1.402 222 M HN 0.374 nan 8.290 nan 0.000 0.444 223 W N 0.196 121.482 121.300 -0.025 0.000 2.846 223 W HA 0.012 4.671 4.660 -0.002 0.000 0.273 223 W C 2.433 178.963 176.519 0.019 0.000 1.081 223 W CA 1.536 58.902 57.345 0.036 0.000 1.692 223 W CB -1.146 28.345 29.460 0.051 0.000 1.106 223 W HN 0.287 nan 8.180 nan 0.000 0.577 224 T N -0.667 113.929 114.554 0.071 0.000 2.946 224 T HA -0.160 4.189 4.350 -0.002 0.000 0.271 224 T C 1.143 175.778 174.700 -0.109 0.000 1.104 224 T CA 0.982 62.898 62.100 -0.308 0.000 1.114 224 T CB -0.201 68.290 68.868 -0.628 0.000 0.867 224 T HN -0.016 nan 8.240 nan 0.000 0.513 225 R N -0.286 120.205 120.500 -0.015 0.000 4.016 225 R HA -0.119 4.220 4.340 -0.002 0.000 0.385 225 R C -0.004 176.291 176.300 -0.009 0.000 1.158 225 R CA 1.087 57.197 56.100 0.017 0.000 1.117 225 R CB -2.696 27.637 30.300 0.054 0.000 1.635 225 R HN 0.623 nan 8.270 nan 0.000 0.560 226 S N -0.223 115.436 115.700 -0.068 0.000 2.603 226 S HA 0.508 4.977 4.470 -0.002 0.000 0.274 226 S C -2.799 171.713 174.600 -0.148 0.000 1.168 226 S CA -1.287 56.860 58.200 -0.089 0.000 0.963 226 S CB 1.853 64.984 63.200 -0.116 0.000 1.078 226 S HN -0.186 nan 8.310 nan 0.000 0.477 227 P HA 0.067 nan 4.420 nan 0.000 0.255 227 P C 1.078 178.159 177.300 -0.365 0.000 1.173 227 P CA 0.132 63.095 63.100 -0.227 0.000 0.780 227 P CB -0.173 31.418 31.700 -0.180 0.000 0.758 228 I N 0.507 120.884 120.570 -0.323 0.000 2.361 228 I HA -0.098 4.071 4.170 -0.002 0.000 0.251 228 I C 0.848 176.768 176.117 -0.328 0.000 1.133 228 I CA 1.672 62.787 61.300 -0.308 0.000 1.413 228 I CB -0.444 37.399 38.000 -0.261 0.000 1.073 228 I HN 0.176 nan 8.210 nan 0.000 0.424 229 M N 2.299 121.672 119.600 -0.377 0.000 2.182 229 M HA 0.344 4.824 4.480 -0.002 0.000 0.285 229 M C -1.049 174.905 176.300 -0.577 0.000 0.956 229 M CA 0.006 55.094 55.300 -0.354 0.000 0.878 229 M CB 1.295 33.787 32.600 -0.180 0.000 1.373 229 M HN 0.201 nan 8.290 nan 0.000 0.393 230 Q N 1.662 120.983 119.800 -0.799 0.000 2.377 230 Q HA 0.468 4.807 4.340 -0.002 0.000 0.249 230 Q C 0.415 176.083 176.000 -0.553 0.000 1.005 230 Q CA -0.453 54.528 55.803 -1.370 0.000 0.912 230 Q CB 1.517 29.408 28.738 -1.412 0.000 1.223 230 Q HN 0.721 nan 8.270 nan 0.000 0.459 231 G N 1.858 110.571 108.800 -0.145 0.000 2.613 231 G HA2 0.289 4.248 3.960 -0.002 0.000 0.303 231 G HA3 0.289 4.248 3.960 -0.002 0.000 0.303 231 G C -0.049 175.071 174.900 0.367 0.000 1.312 231 G CA -0.446 44.631 45.100 -0.037 0.000 1.036 231 G HN 0.625 nan 8.290 nan 0.000 0.513 232 N N -2.358 116.580 118.700 0.397 0.000 2.324 232 N HA 0.164 4.903 4.740 -0.002 0.000 0.235 232 N C 0.327 175.959 175.510 0.204 0.000 1.162 232 N CA 0.481 53.720 53.050 0.316 0.000 0.834 232 N CB 1.325 39.990 38.487 0.296 0.000 1.354 232 N HN 0.680 nan 8.380 nan 0.000 0.471 233 T N -2.188 112.499 114.554 0.222 0.000 2.887 233 T HA 0.356 4.705 4.350 -0.002 0.000 0.292 233 T C 0.303 175.076 174.700 0.120 0.000 1.087 233 T CA -0.646 61.536 62.100 0.137 0.000 1.009 233 T CB 2.127 71.061 68.868 0.111 0.000 1.203 233 T HN -0.073 nan 8.240 nan 0.000 0.518 234 E N 0.045 120.290 120.200 0.075 0.000 2.150 234 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 234 E C 1.980 178.613 176.600 0.055 0.000 0.985 234 E CA 1.072 57.503 56.400 0.051 0.000 0.814 234 E CB 0.021 29.739 29.700 0.029 0.000 0.752 234 E HN 0.634 nan 8.360 nan 0.000 0.466 235 Q N -0.503 119.340 119.800 0.072 0.000 2.311 235 Q HA -0.110 4.229 4.340 -0.002 0.000 0.203 235 Q C 2.016 178.090 176.000 0.124 0.000 0.954 235 Q CA 0.643 56.490 55.803 0.073 0.000 0.885 235 Q CB 0.021 28.793 28.738 0.057 0.000 0.963 235 Q HN 0.490 nan 8.270 nan 0.000 0.471 236 H N 0.034 119.121 119.070 0.029 0.000 2.343 236 H HA -0.105 4.450 4.556 -0.002 0.000 0.303 236 H C 2.130 177.480 175.328 0.036 0.000 1.068 236 H CA 1.139 57.206 56.048 0.031 0.000 1.359 236 H CB 0.576 30.361 29.762 0.039 0.000 1.402 236 H HN 0.109 nan 8.280 nan 0.000 0.515 237 Q N 0.826 120.589 119.800 -0.062 0.000 2.030 237 Q HA -0.150 4.189 4.340 -0.002 0.000 0.204 237 Q C 2.353 178.330 176.000 -0.039 0.000 0.986 237 Q CA 1.619 57.361 55.803 -0.103 0.000 0.843 237 Q CB -0.434 28.306 28.738 0.004 0.000 0.904 237 Q HN 0.434 nan 8.270 nan 0.000 0.420 238 L N -0.022 121.201 121.223 -0.000 0.000 2.261 238 L HA -0.043 4.296 4.340 -0.002 0.000 0.216 238 L C 1.846 178.730 176.870 0.023 0.000 1.114 238 L CA 2.108 56.950 54.840 0.004 0.000 0.777 238 L CB -1.030 41.031 42.059 0.002 0.000 0.910 238 L HN 0.326 nan 8.230 nan 0.000 0.440 239 A N -1.120 121.722 122.820 0.037 0.000 1.878 239 A HA -0.003 4.316 4.320 -0.002 0.000 0.213 239 A C 2.185 179.790 177.584 0.035 0.000 1.192 239 A CA 1.006 53.076 52.037 0.054 0.000 0.619 239 A CB -0.609 18.450 19.000 0.098 0.000 0.837 239 A HN 0.393 nan 8.150 nan 0.000 0.446 240 L N -0.157 121.061 121.223 -0.010 0.000 2.127 240 L HA -0.214 4.125 4.340 -0.002 0.000 0.211 240 L C 2.409 179.272 176.870 -0.012 0.000 1.089 240 L CA 1.115 55.926 54.840 -0.049 0.000 0.757 240 L CB -0.495 41.452 42.059 -0.186 0.000 0.899 240 L HN 0.402 nan 8.230 nan 0.000 0.434 241 I N -1.045 119.537 120.570 0.020 0.000 2.179 241 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 241 I C 2.596 178.761 176.117 0.081 0.000 1.088 241 I CA 1.251 62.603 61.300 0.087 0.000 1.357 241 I CB -0.181 37.883 38.000 0.107 0.000 1.051 241 I HN 0.169 nan 8.210 nan 0.000 0.409 242 S N -0.016 115.721 115.700 0.061 0.000 2.383 242 S HA -0.222 4.247 4.470 -0.002 0.000 0.229 242 S C 1.464 176.092 174.600 0.045 0.000 1.030 242 S CA 1.165 59.401 58.200 0.059 0.000 1.002 242 S CB -0.287 62.946 63.200 0.054 0.000 0.829 242 S HN 0.475 nan 8.310 nan 0.000 0.467 243 Q N 0.227 120.047 119.800 0.033 0.000 2.259 243 Q HA 0.312 4.651 4.340 -0.002 0.000 0.228 243 Q C 0.886 176.891 176.000 0.010 0.000 0.909 243 Q CA 0.060 55.875 55.803 0.021 0.000 0.948 243 Q CB 0.130 28.879 28.738 0.019 0.000 1.041 243 Q HN 0.427 nan 8.270 nan 0.000 0.445 244 L N -2.559 118.675 121.223 0.018 0.000 2.627 244 L HA 0.085 4.424 4.340 -0.002 0.000 0.253 244 L C 0.599 177.478 176.870 0.015 0.000 1.042 244 L CA 0.338 55.179 54.840 0.003 0.000 1.110 244 L CB 0.808 42.860 42.059 -0.011 0.000 2.151 244 L HN 0.257 nan 8.230 nan 0.000 0.539 245 C N 1.199 120.529 119.300 0.050 0.000 3.104 245 C HA 0.645 5.104 4.460 -0.002 0.000 0.284 245 C C 1.084 176.110 174.990 0.061 0.000 1.326 245 C CA -0.009 59.047 59.018 0.064 0.000 1.725 245 C CB -0.808 27.012 27.740 0.133 0.000 2.156 245 C HN 0.709 nan 8.230 nan 0.000 0.638 246 G N 1.674 110.505 108.800 0.052 0.000 2.730 246 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.686 246 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.686 246 G C -0.188 174.752 174.900 0.066 0.000 1.343 246 G CA -0.308 44.822 45.100 0.051 0.000 0.826 246 G HN 0.884 nan 8.290 nan 0.000 0.582 247 S N -0.667 115.070 115.700 0.062 0.000 2.579 247 S HA 0.549 5.019 4.470 -0.002 0.000 0.275 247 S C 0.738 175.390 174.600 0.087 0.000 1.345 247 S CA -0.285 57.958 58.200 0.071 0.000 1.031 247 S CB 1.068 64.306 63.200 0.064 0.000 0.892 247 S HN 0.966 nan 8.310 nan 0.000 0.529 248 I N 2.932 123.556 120.570 0.089 0.000 2.278 248 I HA 0.199 4.368 4.170 -0.002 0.000 0.296 248 I C 0.759 176.889 176.117 0.022 0.000 1.121 248 I CA -0.041 61.299 61.300 0.067 0.000 1.267 248 I CB -0.236 37.755 38.000 -0.015 0.000 1.447 248 I HN 0.835 nan 8.210 nan 0.000 0.509 249 T N 2.882 117.467 114.554 0.053 0.000 2.863 249 T HA 0.420 4.769 4.350 -0.002 0.000 0.285 249 T C -2.196 172.526 174.700 0.038 0.000 1.009 249 T CA -2.236 59.895 62.100 0.052 0.000 0.989 249 T CB 2.316 71.231 68.868 0.078 0.000 1.004 249 T HN 0.096 nan 8.240 nan 0.000 0.455 250 P HA -0.025 nan 4.420 nan 0.000 0.229 250 P C 0.960 178.304 177.300 0.073 0.000 1.150 250 P CA 0.708 63.824 63.100 0.026 0.000 0.765 250 P CB 0.170 31.884 31.700 0.023 0.000 0.783 251 E N -0.468 119.775 120.200 0.072 0.000 2.230 251 E HA -0.061 4.288 4.350 -0.002 0.000 0.192 251 E C 1.342 177.991 176.600 0.082 0.000 0.987 251 E CA 0.660 57.101 56.400 0.069 0.000 0.841 251 E CB 0.068 29.801 29.700 0.056 0.000 0.783 251 E HN 0.037 nan 8.360 nan 0.000 0.481 252 V N 0.099 120.076 119.914 0.106 0.000 2.825 252 V HA 0.007 4.126 4.120 -0.002 0.000 0.246 252 V C 0.520 176.718 176.094 0.175 0.000 1.068 252 V CA 0.488 62.858 62.300 0.117 0.000 1.088 252 V CB 0.202 32.098 31.823 0.121 0.000 0.733 252 V HN 0.379 nan 8.190 nan 0.000 0.468 253 W N 2.487 123.767 121.300 -0.034 0.000 2.162 253 W HA 0.465 5.123 4.660 -0.002 0.000 0.292 253 W C -3.208 173.292 176.519 -0.033 0.000 0.998 253 W CA -3.374 53.943 57.345 -0.047 0.000 1.570 253 W CB 0.473 29.868 29.460 -0.108 0.000 1.644 253 W HN 0.119 nan 8.180 nan 0.000 0.360 254 P HA -0.178 nan 4.420 nan 0.000 0.255 254 P C 0.632 178.048 177.300 0.193 0.000 1.151 254 P CA 1.715 64.925 63.100 0.184 0.000 0.767 254 P CB -0.019 31.766 31.700 0.143 0.000 0.736 255 N N 1.521 120.270 118.700 0.083 0.000 2.829 255 N HA -0.192 4.547 4.740 -0.002 0.000 0.250 255 N C 0.553 176.043 175.510 -0.033 0.000 1.090 255 N CA 0.155 53.229 53.050 0.040 0.000 0.781 255 N CB -0.791 37.738 38.487 0.070 0.000 1.124 255 N HN 0.268 nan 8.380 nan 0.000 0.559 256 V N -0.177 119.579 119.914 -0.264 0.000 3.078 256 V HA -0.133 3.987 4.120 -0.002 0.000 0.265 256 V C 1.662 177.447 176.094 -0.515 0.000 1.122 256 V CA 2.117 63.964 62.300 -0.755 0.000 1.141 256 V CB -0.122 30.831 31.823 -1.449 0.000 0.735 256 V HN 0.301 nan 8.190 nan 0.000 0.498 257 D N 0.739 120.994 120.400 -0.241 0.000 2.084 257 D HA -0.190 4.449 4.640 -0.002 0.000 0.194 257 D C 1.997 178.346 176.300 0.082 0.000 0.990 257 D CA 1.668 55.676 54.000 0.014 0.000 0.826 257 D CB -0.605 40.248 40.800 0.089 0.000 0.971 257 D HN 0.477 nan 8.370 nan 0.000 0.453 258 N N -0.119 118.593 118.700 0.019 0.000 2.187 258 N HA -0.212 4.527 4.740 -0.002 0.000 0.194 258 N C -0.281 175.203 175.510 -0.043 0.000 1.002 258 N CA 0.616 53.647 53.050 -0.031 0.000 0.882 258 N CB -0.446 37.978 38.487 -0.106 0.000 1.003 258 N HN 0.264 nan 8.380 nan 0.000 0.443 259 Y N 1.364 121.592 120.300 -0.120 0.000 2.620 259 Y HA -0.052 4.498 4.550 -0.001 0.000 0.330 259 Y C 1.761 177.652 175.900 -0.014 0.000 1.186 259 Y CA -0.001 58.039 58.100 -0.099 0.000 1.467 259 Y CB 0.442 38.773 38.460 -0.214 0.000 1.262 259 Y HN 0.122 nan 8.280 nan 0.000 0.550 260 E N 2.358 122.624 120.200 0.111 0.000 2.007 260 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 260 E C 1.604 178.262 176.600 0.097 0.000 0.999 260 E CA 1.173 57.621 56.400 0.079 0.000 0.811 260 E CB -0.129 29.595 29.700 0.040 0.000 0.762 260 E HN 0.686 nan 8.360 nan 0.000 0.450 261 L N 1.144 122.426 121.223 0.099 0.000 2.721 261 L HA -0.151 4.188 4.340 -0.002 0.000 0.241 261 L C 1.870 178.799 176.870 0.098 0.000 1.168 261 L CA 0.085 54.969 54.840 0.073 0.000 0.866 261 L CB -0.407 41.686 42.059 0.058 0.000 0.996 261 L HN 0.226 nan 8.230 nan 0.000 0.451 262 Y N 2.044 122.322 120.300 -0.037 0.000 2.632 262 Y HA -0.137 4.412 4.550 -0.002 0.000 0.301 262 Y C 1.601 177.467 175.900 -0.057 0.000 1.172 262 Y CA 0.289 58.342 58.100 -0.078 0.000 1.328 262 Y CB -0.405 37.997 38.460 -0.098 0.000 1.016 262 Y HN 0.476 nan 8.280 nan 0.000 0.529 263 E N -0.136 119.999 120.200 -0.109 0.000 2.511 263 E HA 0.238 4.587 4.350 -0.002 0.000 0.214 263 E C -0.643 175.896 176.600 -0.102 0.000 1.062 263 E CA -0.357 55.938 56.400 -0.175 0.000 1.213 263 E CB -0.053 29.580 29.700 -0.112 0.000 1.214 263 E HN 0.208 nan 8.360 nan 0.000 0.441 264 K N 1.613 121.969 120.400 -0.074 0.000 2.764 264 K HA 0.250 4.569 4.320 -0.002 0.000 0.239 264 K C -1.387 175.198 176.600 -0.025 0.000 1.048 264 K CA -0.961 55.304 56.287 -0.038 0.000 1.057 264 K CB 1.439 33.931 32.500 -0.012 0.000 1.251 264 K HN 0.222 nan 8.250 nan 0.000 0.524 265 L N 1.638 122.840 121.223 -0.035 0.000 2.482 265 L HA -0.155 4.184 4.340 -0.002 0.000 0.708 265 L C -0.722 176.142 176.870 -0.010 0.000 1.107 265 L CA 0.800 55.631 54.840 -0.015 0.000 1.400 265 L CB -0.750 41.313 42.059 0.007 0.000 2.125 265 L HN 0.708 nan 8.230 nan 0.000 0.965 266 E N 3.209 123.390 120.200 -0.032 0.000 2.622 266 E HA 0.852 5.201 4.350 -0.002 0.000 0.255 266 E C -0.349 176.259 176.600 0.014 0.000 1.313 266 E CA -0.550 55.842 56.400 -0.014 0.000 1.011 266 E CB 0.945 30.610 29.700 -0.059 0.000 1.173 266 E HN 0.508 nan 8.360 nan 0.000 0.601 267 L N -0.523 120.718 121.223 0.029 0.000 2.921 267 L HA 0.372 4.711 4.340 -0.002 0.000 0.261 267 L C -1.514 175.378 176.870 0.037 0.000 0.984 267 L CA -0.726 54.133 54.840 0.030 0.000 0.951 267 L CB 2.007 44.088 42.059 0.037 0.000 1.495 267 L HN 0.386 nan 8.230 nan 0.000 0.414 276 K N 0.024 120.385 120.400 -0.065 0.000 2.243 276 K HA 0.024 4.343 4.320 -0.002 0.000 0.201 276 K C 1.250 177.810 176.600 -0.066 0.000 1.051 276 K CA 1.458 57.698 56.287 -0.077 0.000 0.970 276 K CB 0.022 32.480 32.500 -0.069 0.000 0.755 276 K HN 0.515 nan 8.250 nan 0.000 0.465 277 D N 0.461 120.833 120.400 -0.048 0.000 2.234 277 D HA -0.032 4.607 4.640 -0.002 0.000 0.205 277 D C 1.728 178.011 176.300 -0.028 0.000 0.962 277 D CA 0.760 54.737 54.000 -0.039 0.000 0.855 277 D CB 0.191 40.973 40.800 -0.030 0.000 0.951 277 D HN 0.073 nan 8.370 nan 0.000 0.500 278 R N -0.109 120.377 120.500 -0.024 0.000 2.153 278 R HA 0.123 4.462 4.340 -0.002 0.000 0.218 278 R C 1.774 178.094 176.300 0.034 0.000 1.072 278 R CA 0.518 56.617 56.100 -0.001 0.000 0.990 278 R CB 0.109 30.399 30.300 -0.016 0.000 0.889 278 R HN 0.241 nan 8.270 nan 0.000 0.452 279 L N -0.013 121.207 121.223 -0.004 0.000 2.590 279 L HA 0.111 4.450 4.340 -0.002 0.000 0.227 279 L C 2.175 179.035 176.870 -0.017 0.000 1.099 279 L CA 0.032 54.881 54.840 0.015 0.000 0.872 279 L CB -0.064 41.946 42.059 -0.083 0.000 1.088 279 L HN 0.046 nan 8.230 nan 0.000 0.479 280 K N 1.155 121.524 120.400 -0.052 0.000 2.097 280 K HA -0.306 4.014 4.320 -0.002 0.000 0.214 280 K C 2.078 178.628 176.600 -0.084 0.000 1.052 280 K CA 2.024 58.263 56.287 -0.081 0.000 0.932 280 K CB -0.073 32.387 32.500 -0.067 0.000 0.716 280 K HN 0.348 nan 8.250 nan 0.000 0.455 281 A N 0.303 123.082 122.820 -0.068 0.000 1.841 281 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 281 A C 2.014 179.501 177.584 -0.161 0.000 1.199 281 A CA 1.769 53.717 52.037 -0.150 0.000 0.621 281 A CB -1.128 17.722 19.000 -0.250 0.000 0.835 281 A HN 0.432 nan 8.150 nan 0.000 0.445 282 Y N -0.229 120.031 120.300 -0.067 0.000 2.224 282 Y HA -0.148 4.401 4.550 -0.001 0.000 0.289 282 Y C 2.514 178.344 175.900 -0.117 0.000 1.146 282 Y CA 1.582 59.666 58.100 -0.027 0.000 1.182 282 Y CB -0.344 38.130 38.460 0.023 0.000 0.983 282 Y HN 0.125 nan 8.280 nan 0.000 0.524 283 V N -1.496 118.315 119.914 -0.172 0.000 2.436 283 V HA -0.038 4.081 4.120 -0.002 0.000 0.240 283 V C 1.542 177.367 176.094 -0.448 0.000 1.040 283 V CA 1.436 63.332 62.300 -0.675 0.000 1.052 283 V CB -0.405 30.929 31.823 -0.815 0.000 0.707 283 V HN 0.311 nan 8.190 nan 0.000 0.469 284 R N -0.659 119.681 120.500 -0.266 0.000 1.364 284 R HA -0.224 4.115 4.340 -0.002 0.000 0.054 284 R C 0.907 177.107 176.300 -0.167 0.000 0.950 284 R CA 1.802 57.802 56.100 -0.167 0.000 1.972 284 R CB -1.757 28.486 30.300 -0.096 0.000 0.282 284 R HN 0.579 nan 8.270 nan 0.000 0.723 285 D N 2.514 122.810 120.400 -0.174 0.000 2.472 285 D HA 0.007 4.646 4.640 -0.002 0.000 0.248 285 D C -1.545 174.669 176.300 -0.143 0.000 1.174 285 D CA -0.965 52.973 54.000 -0.102 0.000 0.883 285 D CB 1.034 41.848 40.800 0.023 0.000 1.149 285 D HN 0.076 nan 8.370 nan 0.000 0.488 286 P HA -0.136 nan 4.420 nan 0.000 0.216 286 P C 0.937 178.169 177.300 -0.113 0.000 1.153 286 P CA 1.000 63.975 63.100 -0.209 0.000 0.848 286 P CB 0.037 31.537 31.700 -0.334 0.000 0.787 287 Y N 0.468 120.819 120.300 0.084 0.000 2.114 287 Y HA -0.105 4.444 4.550 -0.002 0.000 0.284 287 Y C 2.709 178.682 175.900 0.123 0.000 1.143 287 Y CA 0.820 59.056 58.100 0.226 0.000 1.135 287 Y CB -1.800 36.852 38.460 0.321 0.000 0.980 287 Y HN -0.109 nan 8.280 nan 0.000 0.499 288 A N -0.157 122.779 122.820 0.194 0.000 1.927 288 A HA -0.240 4.079 4.320 -0.002 0.000 0.220 288 A C 2.314 179.628 177.584 -0.451 0.000 1.185 288 A CA 2.049 53.818 52.037 -0.447 0.000 0.639 288 A CB -1.221 17.536 19.000 -0.406 0.000 0.820 288 A HN 0.428 nan 8.150 nan 0.000 0.451 289 L N -0.401 120.643 121.223 -0.298 0.000 2.056 289 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 289 L C 2.132 178.897 176.870 -0.174 0.000 1.078 289 L CA 2.332 57.017 54.840 -0.258 0.000 0.749 289 L CB -0.388 41.546 42.059 -0.209 0.000 0.901 289 L HN 0.516 nan 8.230 nan 0.000 0.433 290 D N -1.180 119.179 120.400 -0.069 0.000 2.117 290 D HA -0.219 4.420 4.640 -0.002 0.000 0.197 290 D C 2.088 178.314 176.300 -0.122 0.000 0.987 290 D CA 1.046 55.053 54.000 0.012 0.000 0.829 290 D CB -0.033 40.915 40.800 0.247 0.000 0.961 290 D HN 0.167 nan 8.370 nan 0.000 0.460 291 L N 0.571 121.575 121.223 -0.365 0.000 2.046 291 L HA -0.010 4.329 4.340 -0.002 0.000 0.208 291 L C 2.065 178.727 176.870 -0.347 0.000 1.077 291 L CA 1.477 55.954 54.840 -0.604 0.000 0.747 291 L CB -0.669 40.874 42.059 -0.860 0.000 0.896 291 L HN 0.211 nan 8.230 nan 0.000 0.432 292 I N -0.397 119.976 120.570 -0.327 0.000 2.454 292 I HA -0.247 3.922 4.170 -0.002 0.000 0.254 292 I C 2.076 178.061 176.117 -0.220 0.000 1.156 292 I CA 1.407 62.548 61.300 -0.265 0.000 1.433 292 I CB -0.467 37.376 38.000 -0.261 0.000 1.082 292 I HN 0.337 nan 8.210 nan 0.000 0.432 293 D N 1.307 121.599 120.400 -0.179 0.000 2.149 293 D HA -0.145 4.494 4.640 -0.002 0.000 0.201 293 D C 2.085 178.326 176.300 -0.098 0.000 0.972 293 D CA 1.305 55.230 54.000 -0.126 0.000 0.835 293 D CB 0.118 40.867 40.800 -0.085 0.000 0.966 293 D HN 0.195 nan 8.370 nan 0.000 0.476 294 K N -0.260 120.083 120.400 -0.096 0.000 2.217 294 K HA 0.021 4.340 4.320 -0.002 0.000 0.202 294 K C 2.185 178.750 176.600 -0.058 0.000 1.051 294 K CA 0.306 56.561 56.287 -0.054 0.000 0.952 294 K CB 0.242 32.726 32.500 -0.026 0.000 0.736 294 K HN 0.254 nan 8.250 nan 0.000 0.453 295 L N 0.610 121.768 121.223 -0.109 0.000 2.095 295 L HA -0.038 4.301 4.340 -0.002 0.000 0.204 295 L C 1.324 178.101 176.870 -0.154 0.000 1.080 295 L CA 0.703 55.478 54.840 -0.109 0.000 0.759 295 L CB -0.000 41.968 42.059 -0.151 0.000 0.914 295 L HN 0.112 nan 8.230 nan 0.000 0.439 296 L N 0.869 121.937 121.223 -0.259 0.000 2.934 296 L HA 0.185 4.524 4.340 -0.002 0.000 0.233 296 L C -0.480 176.377 176.870 -0.023 0.000 1.358 296 L CA -0.418 54.167 54.840 -0.425 0.000 1.233 296 L CB 0.226 41.936 42.059 -0.582 0.000 1.594 296 L HN -0.073 nan 8.230 nan 0.000 0.439 297 V N 0.801 120.782 119.914 0.111 0.000 2.481 297 V HA 0.161 4.280 4.120 -0.002 0.000 0.286 297 V C 1.220 177.368 176.094 0.091 0.000 1.042 297 V CA -0.342 62.007 62.300 0.082 0.000 0.928 297 V CB 2.218 34.038 31.823 -0.004 0.000 0.986 297 V HN 0.456 nan 8.190 nan 0.000 0.462 298 L N 1.967 123.175 121.223 -0.025 0.000 2.027 298 L HA -0.017 4.322 4.340 -0.002 0.000 0.206 298 L C 1.156 177.503 176.870 -0.872 0.000 1.074 298 L CA 1.108 55.797 54.840 -0.251 0.000 0.745 298 L CB -0.138 41.890 42.059 -0.052 0.000 0.898 298 L HN 0.658 nan 8.230 nan 0.000 0.433 299 D N 0.904 120.819 120.400 -0.808 0.000 2.344 299 D HA 0.038 4.677 4.640 -0.002 0.000 0.253 299 D C -1.466 174.458 176.300 -0.626 0.000 1.255 299 D CA -2.196 51.118 54.000 -1.144 0.000 0.894 299 D CB 1.057 41.469 40.800 -0.646 0.000 1.067 299 D HN -0.040 nan 8.370 nan 0.000 0.492 300 P HA -0.165 nan 4.420 nan 0.000 0.220 300 P C 0.625 177.838 177.300 -0.145 0.000 1.144 300 P CA 0.836 63.780 63.100 -0.259 0.000 0.800 300 P CB 0.243 31.848 31.700 -0.159 0.000 0.772 301 A N -0.947 121.783 122.820 -0.150 0.000 2.238 301 A HA 0.043 4.362 4.320 -0.002 0.000 0.210 301 A C 2.020 179.570 177.584 -0.057 0.000 1.179 301 A CA 0.415 52.413 52.037 -0.066 0.000 0.827 301 A CB -0.439 18.545 19.000 -0.027 0.000 0.856 301 A HN 0.162 nan 8.150 nan 0.000 0.488 302 Q N -0.917 118.827 119.800 -0.094 0.000 2.317 302 Q HA 0.158 4.497 4.340 -0.002 0.000 0.220 302 Q C 0.834 176.811 176.000 -0.038 0.000 0.873 302 Q CA -0.317 55.452 55.803 -0.056 0.000 0.936 302 Q CB 0.508 29.207 28.738 -0.065 0.000 1.105 302 Q HN 0.536 nan 8.270 nan 0.000 0.520 303 R N 1.577 122.047 120.500 -0.050 0.000 2.537 303 R HA 0.141 4.480 4.340 -0.002 0.000 0.280 303 R C -0.221 176.089 176.300 0.017 0.000 1.058 303 R CA -0.056 56.038 56.100 -0.009 0.000 1.057 303 R CB 0.364 30.668 30.300 0.007 0.000 0.973 303 R HN 0.128 nan 8.270 nan 0.000 0.438 304 I N 3.515 124.103 120.570 0.031 0.000 2.836 304 I HA -0.078 4.091 4.170 -0.002 0.000 0.285 304 I C 0.045 176.206 176.117 0.073 0.000 1.174 304 I CA 0.095 61.428 61.300 0.056 0.000 1.405 304 I CB 0.580 38.618 38.000 0.063 0.000 1.385 304 I HN 0.812 nan 8.210 nan 0.000 0.594 305 D N 3.116 123.572 120.400 0.093 0.000 2.437 305 D HA 0.126 4.765 4.640 -0.002 0.000 0.259 305 D C 0.850 177.242 176.300 0.152 0.000 1.118 305 D CA -0.257 53.815 54.000 0.119 0.000 1.017 305 D CB 1.006 41.876 40.800 0.117 0.000 1.120 305 D HN 0.487 nan 8.370 nan 0.000 0.541 306 S N -0.679 115.138 115.700 0.195 0.000 2.419 306 S HA -0.230 4.239 4.470 -0.002 0.000 0.233 306 S C 1.360 176.084 174.600 0.207 0.000 1.016 306 S CA 1.354 59.673 58.200 0.199 0.000 0.974 306 S CB -0.498 62.842 63.200 0.233 0.000 0.786 306 S HN 0.587 nan 8.310 nan 0.000 0.492 307 D N 1.700 122.255 120.400 0.258 0.000 2.085 307 D HA -0.098 4.541 4.640 -0.002 0.000 0.199 307 D C 1.530 177.919 176.300 0.149 0.000 0.981 307 D CA 1.492 55.627 54.000 0.226 0.000 0.834 307 D CB -0.243 40.724 40.800 0.279 0.000 0.992 307 D HN 0.254 nan 8.370 nan 0.000 0.457 308 D N -0.083 120.408 120.400 0.152 0.000 2.218 308 D HA -0.119 4.520 4.640 -0.002 0.000 0.204 308 D C 1.870 178.296 176.300 0.210 0.000 0.976 308 D CA 1.013 55.107 54.000 0.157 0.000 0.853 308 D CB -0.204 40.679 40.800 0.138 0.000 0.939 308 D HN 0.309 nan 8.370 nan 0.000 0.481 309 A N 0.825 123.761 122.820 0.194 0.000 1.897 309 A HA -0.066 4.254 4.320 -0.002 0.000 0.215 309 A C 2.356 180.101 177.584 0.268 0.000 1.181 309 A CA 0.556 52.744 52.037 0.251 0.000 0.620 309 A CB -0.681 18.428 19.000 0.182 0.000 0.821 309 A HN 0.177 nan 8.150 nan 0.000 0.443 310 L N -0.384 120.866 121.223 0.046 0.000 2.191 310 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 310 L C 2.246 179.242 176.870 0.211 0.000 1.103 310 L CA 1.510 56.233 54.840 -0.195 0.000 0.769 310 L CB -0.420 41.536 42.059 -0.171 0.000 0.908 310 L HN 0.494 nan 8.230 nan 0.000 0.438 311 N N -1.427 117.473 118.700 0.334 0.000 2.392 311 N HA -0.115 4.625 4.740 -0.002 0.000 0.177 311 N C 0.912 176.703 175.510 0.469 0.000 1.066 311 N CA 0.000 53.286 53.050 0.394 0.000 0.895 311 N CB 0.096 38.680 38.487 0.161 0.000 0.988 311 N HN 0.222 nan 8.380 nan 0.000 0.457 312 H N 0.660 119.982 119.070 0.419 0.000 2.948 312 H HA -0.056 4.499 4.556 -0.002 0.000 0.351 312 H C 0.200 175.771 175.328 0.406 0.000 1.079 312 H CA 0.705 56.969 56.048 0.359 0.000 1.407 312 H CB 0.858 30.825 29.762 0.342 0.000 1.373 312 H HN 0.164 nan 8.280 nan 0.000 0.605 313 D N 4.029 124.173 120.400 -0.427 0.000 2.190 313 D HA -0.211 4.428 4.640 -0.002 0.000 0.200 313 D C 1.845 178.041 176.300 -0.174 0.000 0.992 313 D CA 0.836 54.632 54.000 -0.340 0.000 0.854 313 D CB -0.379 39.953 40.800 -0.781 0.000 0.936 313 D HN 0.567 nan 8.370 nan 0.000 0.462 314 F N 0.469 120.424 119.950 0.009 0.000 2.111 314 F HA -0.266 4.260 4.527 -0.002 0.000 0.300 314 F C 1.644 177.249 175.800 -0.325 0.000 1.088 314 F CA 1.414 59.359 58.000 -0.092 0.000 1.243 314 F CB -0.488 38.429 39.000 -0.137 0.000 0.996 314 F HN -0.082 nan 8.300 nan 0.000 0.483 315 F N -2.732 117.135 119.950 -0.138 0.000 2.765 315 F HA 0.066 4.592 4.527 -0.001 0.000 0.302 315 F C 0.581 175.866 175.800 -0.858 0.000 1.111 315 F CA 0.121 57.771 58.000 -0.583 0.000 1.359 315 F CB -0.532 38.093 39.000 -0.626 0.000 1.097 315 F HN -0.059 nan 8.300 nan 0.000 0.577 316 W N -0.368 120.914 121.300 -0.029 0.000 2.007 316 W HA 0.264 4.923 4.660 -0.002 0.000 0.301 316 W C 0.267 176.713 176.519 -0.122 0.000 0.887 316 W CA -0.327 56.985 57.345 -0.054 0.000 1.625 316 W CB 0.293 29.731 29.460 -0.036 0.000 1.078 316 W HN -0.216 nan 8.180 nan 0.000 0.502 317 S N -0.907 114.775 115.700 -0.031 0.000 2.599 317 S HA 0.478 4.947 4.470 -0.002 0.000 0.287 317 S C -0.671 173.913 174.600 -0.027 0.000 1.105 317 S CA -0.876 57.304 58.200 -0.033 0.000 0.899 317 S CB 2.118 65.239 63.200 -0.131 0.000 1.100 317 S HN -0.123 nan 8.310 nan 0.000 0.482 318 D N 3.086 123.501 120.400 0.025 0.000 2.414 318 D HA 0.336 4.975 4.640 -0.002 0.000 0.242 318 D C -1.921 174.390 176.300 0.018 0.000 1.129 318 D CA -0.549 53.459 54.000 0.014 0.000 0.885 318 D CB 0.276 41.096 40.800 0.032 0.000 1.198 318 D HN 0.463 nan 8.370 nan 0.000 0.437 319 P HA 0.135 nan 4.420 nan 0.000 0.280 319 P C -0.003 177.244 177.300 -0.088 0.000 1.244 319 P CA -0.617 62.464 63.100 -0.032 0.000 0.784 319 P CB 0.771 32.460 31.700 -0.020 0.000 0.913 320 M N 3.539 123.092 119.600 -0.078 0.000 2.219 320 M HA 0.178 4.657 4.480 -0.002 0.000 0.307 320 M C -2.015 174.200 176.300 -0.142 0.000 1.116 320 M CA -1.963 53.264 55.300 -0.122 0.000 1.181 320 M CB -1.253 31.301 32.600 -0.077 0.000 1.410 320 M HN 0.193 nan 8.290 nan 0.000 0.454 321 P HA 0.117 nan 4.420 nan 0.000 0.271 321 P C -0.860 176.389 177.300 -0.085 0.000 1.216 321 P CA -0.139 62.876 63.100 -0.141 0.000 0.776 321 P CB 0.487 32.108 31.700 -0.133 0.000 0.881 322 S N 0.964 116.630 115.700 -0.057 0.000 2.599 322 S HA 0.474 4.943 4.470 -0.002 0.000 0.294 322 S C -0.473 174.118 174.600 -0.015 0.000 1.094 322 S CA -0.937 57.244 58.200 -0.032 0.000 0.931 322 S CB 1.202 64.389 63.200 -0.021 0.000 1.093 322 S HN 0.212 nan 8.310 nan 0.000 0.488 323 D N 0.422 120.817 120.400 -0.008 0.000 2.352 323 D HA 0.330 4.969 4.640 -0.002 0.000 0.238 323 D C -0.519 175.791 176.300 0.017 0.000 1.286 323 D CA 0.166 54.168 54.000 0.003 0.000 0.923 323 D CB 0.292 41.094 40.800 0.003 0.000 1.146 323 D HN 0.336 nan 8.370 nan 0.000 0.471 324 L N 0.815 122.054 121.223 0.026 0.000 2.329 324 L HA 0.382 4.721 4.340 -0.002 0.000 0.279 324 L C 0.513 177.401 176.870 0.030 0.000 1.014 324 L CA -0.193 54.672 54.840 0.042 0.000 0.814 324 L CB 1.497 43.594 42.059 0.064 0.000 1.257 324 L HN 0.190 nan 8.230 nan 0.000 0.424 325 K N 0.000 120.409 120.400 0.016 0.000 2.780 325 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 325 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 325 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 325 K HN 0.000 nan 8.250 nan 0.000 0.543