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 2jkt_1_M DATA FIRST_RESID 1 DATA SEQUENCE MIGGLFIYNH KGEVLISRVY RDDIGRNAVD AFRVNVIHAR QQVRSPVTNI DATA SEQUENCE ARTSFFHVKR SNIWLAAVTK QNVNAAMVFE FLYKMCDVMA AYFGKISEEN DATA SEQUENCE IKNNFVLIYE LLDEILDFGY PQNSETGALK TFITQQGIKS QXXXXXXXXX DATA SEQUENCE XXXXXXXXIG WRREGIKYRR NELFLDVLES VNLLMSPQGQ VLSAHVSGRV DATA SEQUENCE VMKSYLSGMP ECKFGMNDKI VIXXXXXXXX XETSKSGKQS IAIDDCTFHQ DATA SEQUENCE CVRLSKFDSE RSISFIPPDG EFELMRYRTT KDIILPFRVI PLVREVGRTK DATA SEQUENCE LEVKVVIKSN FKPSLLAQKI EVRIPTPLNT SGVQVICMKG KAKYKASENA DATA SEQUENCE IVWKIKRMAG MKESQISAEI ELLPTNDKKK WARPPISMNF EVPFAPSGLK DATA SEQUENCE VRYLKVFEPK LNYSDHDVIK WVRYIGRSGI YETRC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.114 176.300 -0.310 0.000 1.140 1 M CA 0.000 55.135 55.300 -0.276 0.000 0.988 1 M CB 0.000 32.379 32.600 -0.368 0.000 1.302 2 I N 2.743 123.069 120.570 -0.407 0.000 2.691 2 I HA -0.013 4.157 4.170 0.001 0.000 0.288 2 I C 1.115 176.993 176.117 -0.398 0.000 1.143 2 I CA 0.613 61.633 61.300 -0.467 0.000 1.364 2 I CB -0.239 37.359 38.000 -0.670 0.000 1.435 2 I HN 0.822 nan 8.210 nan 0.000 0.551 3 G N 5.000 113.640 108.800 -0.266 0.000 2.683 3 G HA2 0.290 4.250 3.960 0.001 0.000 0.213 3 G HA3 0.290 4.250 3.960 0.001 0.000 0.213 3 G C 0.615 175.480 174.900 -0.058 0.000 1.142 3 G CA 0.449 45.453 45.100 -0.160 0.000 0.793 3 G HN 0.739 nan 8.290 nan 0.000 0.534 4 G N -1.191 107.527 108.800 -0.137 0.000 2.660 4 G HA2 0.527 4.487 3.960 0.001 0.000 0.290 4 G HA3 0.527 4.487 3.960 0.001 0.000 0.290 4 G C -2.471 172.174 174.900 -0.425 0.000 1.432 4 G CA -0.528 44.426 45.100 -0.244 0.000 0.807 4 G HN 0.321 nan 8.290 nan 0.000 0.485 5 L N -0.185 120.553 121.223 -0.807 0.000 2.543 5 L HA 0.827 5.167 4.340 0.001 0.000 0.265 5 L C -1.857 174.534 176.870 -0.797 0.000 0.945 5 L CA -1.176 53.347 54.840 -0.528 0.000 0.869 5 L CB 1.477 43.446 42.059 -0.150 0.000 1.294 5 L HN 0.473 nan 8.230 nan 0.000 0.405 6 F N 4.951 124.891 119.950 -0.018 0.000 2.578 6 F HA 0.689 5.217 4.527 0.001 0.000 0.311 6 F C -0.208 175.479 175.800 -0.187 0.000 1.094 6 F CA -0.737 57.174 58.000 -0.148 0.000 0.923 6 F CB 2.101 40.991 39.000 -0.183 0.000 1.230 6 F HN 0.122 nan 8.300 nan 0.000 0.450 7 I N 3.070 123.569 120.570 -0.118 0.000 2.478 7 I HA 0.372 4.542 4.170 0.001 0.000 0.287 7 I C -1.436 174.612 176.117 -0.114 0.000 1.042 7 I CA -0.811 60.476 61.300 -0.022 0.000 1.067 7 I CB 1.865 39.888 38.000 0.038 0.000 1.233 7 I HN 0.506 nan 8.210 nan 0.000 0.431 8 Y N 3.952 124.443 120.300 0.317 0.000 2.528 8 Y HA 0.379 4.930 4.550 0.001 0.000 0.335 8 Y C 0.620 176.702 175.900 0.303 0.000 1.093 8 Y CA -0.956 57.313 58.100 0.282 0.000 1.134 8 Y CB 1.143 39.751 38.460 0.246 0.000 1.253 8 Y HN 0.555 nan 8.280 nan 0.000 0.478 9 N N -0.347 118.597 118.700 0.407 0.000 2.413 9 N HA 0.085 4.825 4.740 0.001 0.000 0.266 9 N C 0.774 176.525 175.510 0.402 0.000 1.238 9 N CA -0.252 53.011 53.050 0.357 0.000 0.972 9 N CB 0.796 39.459 38.487 0.293 0.000 1.210 9 N HN 1.001 nan 8.380 nan 0.000 0.547 10 H N -0.453 118.760 119.070 0.238 0.000 2.325 10 H HA -0.158 4.399 4.556 0.001 0.000 0.293 10 H C 1.377 176.835 175.328 0.217 0.000 1.106 10 H CA 1.530 57.718 56.048 0.234 0.000 1.247 10 H CB -0.063 29.780 29.762 0.134 0.000 1.359 10 H HN 0.518 nan 8.280 nan 0.000 0.488 11 K N -0.025 120.053 120.400 -0.537 0.000 2.209 11 K HA -0.050 4.271 4.320 0.001 0.000 0.204 11 K C 1.314 177.851 176.600 -0.104 0.000 1.048 11 K CA 0.913 56.973 56.287 -0.378 0.000 0.940 11 K CB -0.040 32.269 32.500 -0.318 0.000 0.729 11 K HN 0.750 nan 8.250 nan 0.000 0.451 12 G N 1.768 110.555 108.800 -0.021 0.000 2.144 12 G HA2 -0.199 3.761 3.960 0.001 0.000 0.218 12 G HA3 -0.199 3.761 3.960 0.001 0.000 0.218 12 G C -0.479 174.524 174.900 0.171 0.000 0.988 12 G CA -0.182 44.887 45.100 -0.050 0.000 0.659 12 G HN 0.353 nan 8.290 nan 0.000 0.522 13 E N 0.250 120.567 120.200 0.194 0.000 2.354 13 E HA 0.434 4.785 4.350 0.001 0.000 0.269 13 E C 0.233 177.001 176.600 0.281 0.000 1.036 13 E CA -0.634 55.890 56.400 0.208 0.000 0.876 13 E CB 2.146 31.934 29.700 0.147 0.000 1.009 13 E HN 0.102 nan 8.360 nan 0.000 0.416 14 V N 4.367 124.414 119.914 0.221 0.000 2.455 14 V HA -0.013 4.107 4.120 0.001 0.000 0.273 14 V C 1.297 177.464 176.094 0.122 0.000 1.045 14 V CA 0.161 62.522 62.300 0.103 0.000 0.976 14 V CB 0.356 32.220 31.823 0.068 0.000 0.993 14 V HN 0.660 nan 8.190 nan 0.000 0.475 15 L N 5.129 126.414 121.223 0.103 0.000 2.189 15 L HA 0.331 4.672 4.340 0.001 0.000 0.199 15 L C 0.441 177.420 176.870 0.180 0.000 1.074 15 L CA 1.052 55.998 54.840 0.176 0.000 0.783 15 L CB 0.161 42.300 42.059 0.133 0.000 0.955 15 L HN 0.429 nan 8.230 nan 0.000 0.460 16 I N -0.981 119.620 120.570 0.052 0.000 2.647 16 I HA 0.280 4.450 4.170 0.001 0.000 0.295 16 I C -0.697 175.435 176.117 0.024 0.000 1.078 16 I CA -0.234 61.037 61.300 -0.048 0.000 1.048 16 I CB 2.272 40.114 38.000 -0.263 0.000 1.239 16 I HN -0.117 nan 8.210 nan 0.000 0.421 17 S N 5.607 121.391 115.700 0.139 0.000 2.619 17 S HA 0.575 5.045 4.470 0.001 0.000 0.280 17 S C -1.140 173.554 174.600 0.157 0.000 1.150 17 S CA -0.614 57.692 58.200 0.178 0.000 0.978 17 S CB 1.449 64.826 63.200 0.296 0.000 1.041 17 S HN 0.562 nan 8.310 nan 0.000 0.485 18 R N 3.671 124.114 120.500 -0.095 0.000 2.539 18 R HA 0.377 4.717 4.340 0.001 0.000 0.295 18 R C -1.440 174.720 176.300 -0.235 0.000 1.138 18 R CA -0.351 55.679 56.100 -0.116 0.000 0.936 18 R CB 1.520 31.834 30.300 0.023 0.000 1.182 18 R HN 0.547 nan 8.270 nan 0.000 0.459 19 V N 3.453 123.220 119.914 -0.246 0.000 2.481 19 V HA 0.394 4.514 4.120 0.001 0.000 0.286 19 V C -0.001 175.912 176.094 -0.301 0.000 1.042 19 V CA -0.502 61.703 62.300 -0.157 0.000 0.928 19 V CB 1.388 33.185 31.823 -0.044 0.000 0.986 19 V HN 0.684 nan 8.190 nan 0.000 0.462 20 Y N 2.382 122.584 120.300 -0.164 0.000 2.527 20 Y HA 0.558 5.109 4.550 0.001 0.000 0.247 20 Y C 0.710 176.430 175.900 -0.299 0.000 1.138 20 Y CA -0.459 57.516 58.100 -0.208 0.000 1.228 20 Y CB 0.915 39.218 38.460 -0.261 0.000 1.252 20 Y HN 0.638 nan 8.280 nan 0.000 0.531 21 R N -0.226 120.217 120.500 -0.095 0.000 2.633 21 R HA 0.218 4.558 4.340 0.001 0.000 0.256 21 R C -0.346 175.925 176.300 -0.048 0.000 1.131 21 R CA -0.185 55.838 56.100 -0.128 0.000 0.994 21 R CB 0.527 30.708 30.300 -0.199 0.000 1.261 21 R HN -0.132 nan 8.270 nan 0.000 0.446 22 D N 1.705 122.094 120.400 -0.018 0.000 2.271 22 D HA -0.156 4.485 4.640 0.001 0.000 0.207 22 D C 0.411 176.714 176.300 0.006 0.000 0.983 22 D CA 1.391 55.393 54.000 0.002 0.000 0.878 22 D CB 0.255 41.063 40.800 0.014 0.000 0.920 22 D HN 0.560 nan 8.370 nan 0.000 0.479 23 D N 0.179 120.575 120.400 -0.006 0.000 2.239 23 D HA -0.169 4.471 4.640 0.001 0.000 0.202 23 D C 1.799 178.107 176.300 0.013 0.000 0.993 23 D CA 0.562 54.560 54.000 -0.003 0.000 0.874 23 D CB 0.032 40.818 40.800 -0.023 0.000 0.922 23 D HN 0.277 nan 8.370 nan 0.000 0.464 24 I N 0.084 120.671 120.570 0.028 0.000 4.097 24 I HA 0.206 4.376 4.170 0.001 0.000 0.198 24 I C 1.808 177.972 176.117 0.078 0.000 1.006 24 I CA 1.227 62.568 61.300 0.069 0.000 1.446 24 I CB -1.484 36.594 38.000 0.130 0.000 1.316 24 I HN 0.250 nan 8.210 nan 0.000 0.425 25 G N 0.172 109.034 108.800 0.103 0.000 2.685 25 G HA2 -0.239 3.722 3.960 0.001 0.000 0.387 25 G HA3 -0.239 3.722 3.960 0.001 0.000 0.387 25 G C 0.551 175.498 174.900 0.079 0.000 1.324 25 G CA 0.287 45.436 45.100 0.082 0.000 0.878 25 G HN 0.535 nan 8.290 nan 0.000 0.527 26 R N 0.756 121.290 120.500 0.057 0.000 2.185 26 R HA -0.130 4.210 4.340 0.001 0.000 0.247 26 R C 2.271 178.593 176.300 0.036 0.000 1.159 26 R CA 2.637 58.761 56.100 0.040 0.000 0.988 26 R CB -0.579 29.740 30.300 0.032 0.000 0.871 26 R HN 0.578 nan 8.270 nan 0.000 0.458 27 N N 0.974 119.704 118.700 0.050 0.000 2.005 27 N HA -0.193 4.547 4.740 0.001 0.000 0.191 27 N C 0.174 175.741 175.510 0.095 0.000 1.095 27 N CA 1.797 54.886 53.050 0.065 0.000 0.899 27 N CB -1.106 37.425 38.487 0.073 0.000 1.062 27 N HN 0.338 nan 8.380 nan 0.000 0.449 28 A N 0.442 123.347 122.820 0.142 0.000 2.770 28 A HA 0.338 4.658 4.320 0.001 0.000 0.292 28 A C 0.896 178.538 177.584 0.097 0.000 1.604 28 A CA 0.368 52.583 52.037 0.296 0.000 1.271 28 A CB -0.439 18.660 19.000 0.165 0.000 1.075 28 A HN 0.403 nan 8.150 nan 0.000 0.573 29 V N 0.806 120.755 119.914 0.059 0.000 3.382 29 V HA -0.028 4.093 4.120 0.001 0.000 0.214 29 V C 1.273 177.382 176.094 0.024 0.000 1.651 29 V CA 1.187 63.417 62.300 -0.116 0.000 0.975 29 V CB -0.683 30.879 31.823 -0.434 0.000 1.008 29 V HN 0.631 nan 8.190 nan 0.000 0.478 30 D N 1.163 121.562 120.400 -0.001 0.000 2.149 30 D HA 0.102 4.742 4.640 0.001 0.000 0.201 30 D C 2.009 178.260 176.300 -0.082 0.000 0.972 30 D CA 1.820 55.802 54.000 -0.030 0.000 0.835 30 D CB 0.309 41.099 40.800 -0.018 0.000 0.966 30 D HN 0.661 nan 8.370 nan 0.000 0.476 31 A N -0.008 122.793 122.820 -0.031 0.000 1.873 31 A HA -0.204 4.117 4.320 0.001 0.000 0.218 31 A C 2.219 179.612 177.584 -0.319 0.000 1.193 31 A CA 1.566 53.551 52.037 -0.087 0.000 0.629 31 A CB -1.249 17.817 19.000 0.111 0.000 0.826 31 A HN 0.408 nan 8.150 nan 0.000 0.447 32 F N 0.332 119.954 119.950 -0.546 0.000 2.163 32 F HA -0.058 4.469 4.527 0.000 0.000 0.297 32 F C 2.355 177.759 175.800 -0.659 0.000 1.094 32 F CA 1.699 59.238 58.000 -0.768 0.000 1.290 32 F CB -0.285 38.410 39.000 -0.508 0.000 1.017 32 F HN 0.217 nan 8.300 nan 0.000 0.483 33 R N 0.071 120.215 120.500 -0.593 0.000 2.082 33 R HA -0.157 4.183 4.340 0.001 0.000 0.234 33 R C 1.829 177.779 176.300 -0.583 0.000 1.136 33 R CA 2.075 57.729 56.100 -0.743 0.000 0.935 33 R CB -0.996 29.082 30.300 -0.370 0.000 0.842 33 R HN 0.292 nan 8.270 nan 0.000 0.430 34 V N 1.336 121.054 119.914 -0.326 0.000 3.633 34 V HA 0.072 4.192 4.120 0.001 0.000 0.283 34 V C 0.726 176.670 176.094 -0.251 0.000 1.305 34 V CA 0.684 62.877 62.300 -0.179 0.000 1.153 34 V CB -0.213 31.536 31.823 -0.124 0.000 0.950 34 V HN 0.390 nan 8.190 nan 0.000 0.432 35 N N -1.825 116.628 118.700 -0.410 0.000 2.325 35 N HA 0.124 4.864 4.740 0.001 0.000 0.220 35 N C 1.180 176.403 175.510 -0.480 0.000 1.176 35 N CA 0.739 53.563 53.050 -0.376 0.000 0.861 35 N CB 1.748 40.031 38.487 -0.340 0.000 1.230 35 N HN 0.338 nan 8.380 nan 0.000 0.479 36 V N 1.160 120.592 119.914 -0.804 0.000 2.854 36 V HA 0.174 4.295 4.120 0.001 0.000 0.236 36 V C 2.117 177.565 176.094 -1.077 0.000 1.157 36 V CA 0.268 62.013 62.300 -0.926 0.000 1.187 36 V CB 0.320 31.376 31.823 -1.278 0.000 0.949 36 V HN 0.050 nan 8.190 nan 0.000 0.488 37 I N 0.104 119.771 120.570 -1.506 0.000 2.202 37 I HA -0.158 4.013 4.170 0.001 0.000 0.242 37 I C 1.412 177.002 176.117 -0.878 0.000 1.091 37 I CA 1.367 61.773 61.300 -1.490 0.000 1.368 37 I CB -0.343 36.626 38.000 -1.718 0.000 1.058 37 I HN 0.382 nan 8.210 nan 0.000 0.410 38 H N 1.670 120.423 119.070 -0.529 0.000 2.638 38 H HA 0.448 5.004 4.556 0.001 0.000 0.293 38 H C 0.241 175.414 175.328 -0.258 0.000 1.316 38 H CA -0.304 55.557 56.048 -0.312 0.000 1.099 38 H CB -0.387 29.216 29.762 -0.266 0.000 1.515 38 H HN 0.170 nan 8.280 nan 0.000 0.505 39 A N 0.840 123.548 122.820 -0.188 0.000 2.388 39 A HA 0.318 4.638 4.320 0.001 0.000 0.257 39 A C 1.046 178.590 177.584 -0.068 0.000 1.095 39 A CA -0.273 51.682 52.037 -0.137 0.000 0.791 39 A CB 1.041 19.949 19.000 -0.153 0.000 1.029 39 A HN 0.498 nan 8.150 nan 0.000 0.489 40 R N 0.235 120.697 120.500 -0.063 0.000 1.933 40 R HA 0.089 4.430 4.340 0.001 0.000 0.167 40 R C 1.705 177.971 176.300 -0.056 0.000 1.823 40 R CA 0.430 56.505 56.100 -0.042 0.000 1.418 40 R CB -0.236 30.041 30.300 -0.039 0.000 1.174 40 R HN 0.864 nan 8.270 nan 0.000 0.476 41 Q N 0.762 120.515 119.800 -0.078 0.000 2.424 41 Q HA -0.004 4.337 4.340 0.001 0.000 0.204 41 Q C 0.154 176.102 176.000 -0.087 0.000 0.933 41 Q CA 0.204 55.945 55.803 -0.104 0.000 0.929 41 Q CB 0.369 29.028 28.738 -0.131 0.000 1.037 41 Q HN 0.061 nan 8.270 nan 0.000 0.511 42 Q N 1.762 121.517 119.800 -0.075 0.000 2.286 42 Q HA 0.102 4.443 4.340 0.001 0.000 0.267 42 Q C -0.799 175.175 176.000 -0.045 0.000 1.028 42 Q CA -0.191 55.574 55.803 -0.064 0.000 0.901 42 Q CB 0.984 29.678 28.738 -0.073 0.000 1.183 42 Q HN 0.085 nan 8.270 nan 0.000 0.392 43 V N 3.300 123.196 119.914 -0.030 0.000 2.415 43 V HA 0.379 4.499 4.120 0.001 0.000 0.267 43 V C 0.136 176.239 176.094 0.016 0.000 1.042 43 V CA -0.647 61.649 62.300 -0.006 0.000 1.000 43 V CB -0.037 31.784 31.823 -0.003 0.000 1.015 43 V HN 0.723 nan 8.190 nan 0.000 0.478 44 R N 3.383 123.906 120.500 0.039 0.000 2.679 44 R HA 0.504 4.845 4.340 0.001 0.000 0.268 44 R C 0.213 176.582 176.300 0.115 0.000 1.044 44 R CA 0.174 56.326 56.100 0.087 0.000 1.105 44 R CB 0.413 30.803 30.300 0.150 0.000 0.989 44 R HN 0.812 nan 8.270 nan 0.000 0.447 45 S N 1.345 117.134 115.700 0.149 0.000 2.595 45 S HA 0.295 4.766 4.470 0.001 0.000 0.281 45 S C -1.947 172.758 174.600 0.176 0.000 1.117 45 S CA -1.253 57.020 58.200 0.123 0.000 0.873 45 S CB 2.097 65.341 63.200 0.073 0.000 1.108 45 S HN 0.428 nan 8.310 nan 0.000 0.477 46 P HA -0.053 nan 4.420 nan 0.000 0.215 46 P C 0.266 177.689 177.300 0.205 0.000 1.157 46 P CA 0.785 63.887 63.100 0.003 0.000 0.868 46 P CB 0.134 31.773 31.700 -0.102 0.000 0.788 47 V N -0.377 119.634 119.914 0.162 0.000 2.459 47 V HA 0.601 4.721 4.120 0.001 0.000 0.295 47 V C -0.995 175.126 176.094 0.046 0.000 1.029 47 V CA -0.376 61.923 62.300 -0.001 0.000 0.874 47 V CB 1.425 33.052 31.823 -0.327 0.000 0.985 47 V HN 0.133 nan 8.190 nan 0.000 0.438 48 T N 3.572 118.193 114.554 0.112 0.000 2.928 48 T HA 0.446 4.796 4.350 0.001 0.000 0.296 48 T C -0.641 174.159 174.700 0.166 0.000 1.000 48 T CA -0.617 61.556 62.100 0.123 0.000 0.989 48 T CB 1.269 70.216 68.868 0.132 0.000 1.005 48 T HN 0.767 nan 8.240 nan 0.000 0.442 49 N N 2.766 121.531 118.700 0.109 0.000 2.479 49 N HA 0.421 5.162 4.740 0.001 0.000 0.285 49 N C -1.017 174.576 175.510 0.140 0.000 1.075 49 N CA -0.521 52.615 53.050 0.144 0.000 0.967 49 N CB 0.723 39.255 38.487 0.075 0.000 1.137 49 N HN 0.704 nan 8.380 nan 0.000 0.472 50 I N 2.637 123.341 120.570 0.224 0.000 2.595 50 I HA 0.233 4.404 4.170 0.001 0.000 0.276 50 I C -0.061 176.159 176.117 0.172 0.000 1.109 50 I CA -0.496 60.896 61.300 0.153 0.000 1.084 50 I CB 1.278 39.337 38.000 0.097 0.000 1.206 50 I HN 0.681 nan 8.210 nan 0.000 0.486 51 A N 4.588 127.467 122.820 0.097 0.000 2.971 51 A HA -0.176 4.145 4.320 0.001 0.000 0.283 51 A C 1.049 178.678 177.584 0.076 0.000 1.410 51 A CA 0.658 52.742 52.037 0.078 0.000 0.735 51 A CB -1.524 17.526 19.000 0.083 0.000 1.056 51 A HN 0.958 nan 8.150 nan 0.000 0.465 52 R N -2.017 118.520 120.500 0.062 0.000 3.826 52 R HA -0.206 4.135 4.340 0.001 0.000 0.295 52 R C -0.031 176.296 176.300 0.045 0.000 1.200 52 R CA 1.773 57.901 56.100 0.046 0.000 0.818 52 R CB -2.024 28.294 30.300 0.031 0.000 1.216 52 R HN 1.028 nan 8.270 nan 0.000 0.513 53 T N -0.516 114.084 114.554 0.076 0.000 2.812 53 T HA 0.453 4.803 4.350 0.001 0.000 0.282 53 T C -0.250 174.481 174.700 0.050 0.000 0.990 53 T CA -0.685 61.430 62.100 0.026 0.000 0.960 53 T CB 2.037 70.923 68.868 0.031 0.000 0.948 53 T HN -0.004 nan 8.240 nan 0.000 0.438 54 S N 2.175 117.849 115.700 -0.043 0.000 2.554 54 S HA 0.652 5.122 4.470 0.001 0.000 0.278 54 S C -0.884 173.665 174.600 -0.085 0.000 1.242 54 S CA -0.639 57.571 58.200 0.016 0.000 1.051 54 S CB 0.300 63.511 63.200 0.017 0.000 0.986 54 S HN 0.548 nan 8.310 nan 0.000 0.502 55 F N 2.378 122.351 119.950 0.038 0.000 2.532 55 F HA 0.435 4.962 4.527 0.000 0.000 0.365 55 F C -0.773 175.078 175.800 0.085 0.000 1.112 55 F CA -0.859 57.210 58.000 0.114 0.000 1.082 55 F CB 0.484 39.586 39.000 0.170 0.000 1.319 55 F HN 0.410 nan 8.300 nan 0.000 0.457 56 F N 3.584 123.578 119.950 0.073 0.000 2.427 56 F HA 0.333 4.860 4.527 0.001 0.000 0.352 56 F C 0.764 176.665 175.800 0.168 0.000 1.100 56 F CA -0.543 57.440 58.000 -0.028 0.000 1.191 56 F CB 0.383 39.072 39.000 -0.519 0.000 1.128 56 F HN 0.451 nan 8.300 nan 0.000 0.533 57 H N 1.070 120.426 119.070 0.478 0.000 2.980 57 H HA 0.798 5.354 4.556 0.001 0.000 0.367 57 H C -1.851 173.784 175.328 0.512 0.000 1.206 57 H CA -1.230 55.087 56.048 0.447 0.000 1.126 57 H CB 1.558 31.627 29.762 0.511 0.000 1.838 57 H HN 0.575 nan 8.280 nan 0.000 0.552 58 V N -0.102 120.081 119.914 0.448 0.000 2.888 58 V HA 0.516 4.637 4.120 0.001 0.000 0.309 58 V C -0.923 175.346 176.094 0.292 0.000 1.114 58 V CA -1.053 61.406 62.300 0.265 0.000 0.940 58 V CB 2.162 34.096 31.823 0.185 0.000 1.021 58 V HN 0.726 nan 8.190 nan 0.000 0.426 59 K N 2.323 122.791 120.400 0.113 0.000 2.118 59 K HA 0.582 4.903 4.320 0.001 0.000 0.267 59 K C -0.136 176.436 176.600 -0.047 0.000 0.991 59 K CA -0.530 55.696 56.287 -0.102 0.000 0.916 59 K CB 2.355 34.624 32.500 -0.385 0.000 1.041 59 K HN 0.836 nan 8.250 nan 0.000 0.455 60 R N 0.365 120.834 120.500 -0.052 0.000 2.207 60 R HA 0.204 4.545 4.340 0.001 0.000 0.184 60 R C 1.032 177.294 176.300 -0.062 0.000 1.280 60 R CA 0.741 56.825 56.100 -0.027 0.000 1.166 60 R CB -0.140 30.170 30.300 0.018 0.000 1.116 60 R HN 0.553 nan 8.270 nan 0.000 0.494 61 S N 0.203 115.870 115.700 -0.055 0.000 3.161 61 S HA 0.199 4.669 4.470 0.001 0.000 0.214 61 S C 0.295 174.818 174.600 -0.129 0.000 1.105 61 S CA -0.374 57.785 58.200 -0.069 0.000 1.369 61 S CB -0.038 63.150 63.200 -0.021 0.000 0.959 61 S HN 0.238 nan 8.310 nan 0.000 0.572 62 N N 1.023 119.667 118.700 -0.095 0.000 2.375 62 N HA 0.298 5.038 4.740 0.001 0.000 0.220 62 N C -1.262 174.231 175.510 -0.029 0.000 1.170 62 N CA 0.203 53.192 53.050 -0.102 0.000 0.833 62 N CB -0.463 37.985 38.487 -0.065 0.000 1.069 62 N HN 0.166 nan 8.380 nan 0.000 0.479 63 I N 0.248 120.789 120.570 -0.049 0.000 2.389 63 I HA 0.272 4.442 4.170 0.001 0.000 0.288 63 I C -0.492 175.662 176.117 0.061 0.000 0.999 63 I CA -0.894 60.453 61.300 0.078 0.000 1.129 63 I CB 0.808 38.877 38.000 0.116 0.000 1.288 63 I HN 0.000 nan 8.210 nan 0.000 0.444 64 W N 7.988 129.435 121.300 0.245 0.000 2.261 64 W HA 0.639 5.299 4.660 0.000 0.000 0.323 64 W C -0.445 176.301 176.519 0.378 0.000 1.243 64 W CA -0.510 57.038 57.345 0.339 0.000 1.210 64 W CB 0.749 30.457 29.460 0.414 0.000 1.149 64 W HN 0.285 nan 8.180 nan 0.000 0.562 65 L N 1.242 122.828 121.223 0.605 0.000 2.543 65 L HA 0.980 5.320 4.340 0.001 0.000 0.265 65 L C -0.960 176.131 176.870 0.369 0.000 0.945 65 L CA -1.132 53.964 54.840 0.427 0.000 0.869 65 L CB 1.670 43.875 42.059 0.243 0.000 1.294 65 L HN 0.448 nan 8.230 nan 0.000 0.405 66 A N 2.492 125.473 122.820 0.269 0.000 2.422 66 A HA 0.951 5.272 4.320 0.001 0.000 0.302 66 A C -0.466 177.200 177.584 0.136 0.000 1.041 66 A CA -0.130 51.995 52.037 0.146 0.000 0.708 66 A CB 1.796 20.581 19.000 -0.357 0.000 1.257 66 A HN 1.256 nan 8.150 nan 0.000 0.414 67 A N 1.450 124.327 122.820 0.094 0.000 2.306 67 A HA 0.708 5.028 4.320 0.001 0.000 0.314 67 A C -0.451 177.140 177.584 0.012 0.000 1.164 67 A CA -0.396 51.632 52.037 -0.016 0.000 0.822 67 A CB 0.715 19.626 19.000 -0.149 0.000 1.130 67 A HN 1.226 nan 8.150 nan 0.000 0.496 68 V N 1.300 121.178 119.914 -0.061 0.000 2.555 68 V HA 0.768 4.888 4.120 0.001 0.000 0.302 68 V C 0.254 176.246 176.094 -0.170 0.000 1.038 68 V CA -0.267 61.931 62.300 -0.171 0.000 0.887 68 V CB 1.837 33.573 31.823 -0.144 0.000 0.991 68 V HN 1.046 nan 8.190 nan 0.000 0.434 69 T N 2.752 117.209 114.554 -0.162 0.000 2.916 69 T HA 0.423 4.773 4.350 0.001 0.000 0.305 69 T C 0.083 174.724 174.700 -0.098 0.000 1.119 69 T CA -0.507 61.518 62.100 -0.126 0.000 1.008 69 T CB 1.981 70.786 68.868 -0.105 0.000 1.129 69 T HN 0.714 nan 8.240 nan 0.000 0.480 70 K N 1.318 121.670 120.400 -0.081 0.000 2.358 70 K HA 0.301 4.621 4.320 0.001 0.000 0.197 70 K C 0.360 176.941 176.600 -0.032 0.000 1.025 70 K CA 0.073 56.330 56.287 -0.050 0.000 1.104 70 K CB 0.403 32.878 32.500 -0.040 0.000 0.855 70 K HN 0.490 nan 8.250 nan 0.000 0.531 71 Q N -0.172 119.603 119.800 -0.042 0.000 2.169 71 Q HA 0.166 4.506 4.340 0.001 0.000 0.234 71 Q C -0.414 175.580 176.000 -0.010 0.000 0.980 71 Q CA -0.524 55.260 55.803 -0.033 0.000 0.941 71 Q CB 0.821 29.524 28.738 -0.058 0.000 1.199 71 Q HN 0.035 nan 8.270 nan 0.000 0.496 72 N N 1.294 119.988 118.700 -0.009 0.000 3.298 72 N HA 0.098 4.838 4.740 0.001 0.000 0.292 72 N C -0.579 174.929 175.510 -0.004 0.000 1.271 72 N CA -0.222 52.833 53.050 0.008 0.000 1.184 72 N CB 0.230 38.720 38.487 0.005 0.000 1.452 72 N HN 0.433 nan 8.380 nan 0.000 0.534 73 V N 0.950 120.861 119.914 -0.005 0.000 3.185 73 V HA 0.169 4.289 4.120 0.001 0.000 0.305 73 V C 0.737 176.814 176.094 -0.029 0.000 1.090 73 V CA -0.829 61.430 62.300 -0.069 0.000 1.107 73 V CB 1.002 32.719 31.823 -0.177 0.000 1.061 73 V HN 0.426 nan 8.190 nan 0.000 0.480 74 N N 2.256 120.907 118.700 -0.083 0.000 2.406 74 N HA 0.133 4.873 4.740 0.001 0.000 0.274 74 N C 1.051 176.549 175.510 -0.021 0.000 1.249 74 N CA 0.698 53.723 53.050 -0.041 0.000 0.951 74 N CB 1.184 39.631 38.487 -0.067 0.000 1.241 74 N HN 0.984 nan 8.380 nan 0.000 0.485 75 A N 4.849 127.735 122.820 0.111 0.000 1.865 75 A HA -0.173 4.147 4.320 0.001 0.000 0.217 75 A C 2.207 179.922 177.584 0.217 0.000 1.191 75 A CA 1.989 54.203 52.037 0.296 0.000 0.623 75 A CB -0.967 18.227 19.000 0.322 0.000 0.826 75 A HN 0.758 nan 8.150 nan 0.000 0.444 76 A N -0.703 122.228 122.820 0.186 0.000 1.927 76 A HA -0.266 4.055 4.320 0.001 0.000 0.220 76 A C 2.299 179.961 177.584 0.130 0.000 1.185 76 A CA 2.242 54.404 52.037 0.207 0.000 0.639 76 A CB -0.623 18.461 19.000 0.141 0.000 0.820 76 A HN 0.638 nan 8.150 nan 0.000 0.451 77 M N -0.330 119.278 119.600 0.013 0.000 2.080 77 M HA -0.152 4.328 4.480 0.001 0.000 0.260 77 M C 1.962 178.188 176.300 -0.123 0.000 1.068 77 M CA 2.152 57.423 55.300 -0.049 0.000 1.109 77 M CB -0.285 32.250 32.600 -0.108 0.000 1.342 77 M HN 0.244 nan 8.290 nan 0.000 0.405 78 V N 0.356 120.059 119.914 -0.352 0.000 2.594 78 V HA -0.275 3.845 4.120 0.001 0.000 0.253 78 V C 1.991 177.856 176.094 -0.382 0.000 1.069 78 V CA 1.763 63.735 62.300 -0.546 0.000 1.082 78 V CB -0.946 30.096 31.823 -1.301 0.000 0.680 78 V HN 0.431 nan 8.190 nan 0.000 0.469 79 F N -0.328 119.523 119.950 -0.166 0.000 2.163 79 F HA -0.063 4.464 4.527 0.000 0.000 0.297 79 F C 2.607 178.094 175.800 -0.522 0.000 1.094 79 F CA 0.994 58.759 58.000 -0.391 0.000 1.290 79 F CB -0.171 38.653 39.000 -0.294 0.000 1.017 79 F HN 0.064 nan 8.300 nan 0.000 0.483 80 E N 0.207 120.442 120.200 0.059 0.000 2.118 80 E HA -0.252 4.098 4.350 0.001 0.000 0.195 80 E C 1.961 178.618 176.600 0.095 0.000 0.992 80 E CA 1.307 57.815 56.400 0.180 0.000 0.804 80 E CB -0.690 29.108 29.700 0.162 0.000 0.741 80 E HN 0.473 nan 8.360 nan 0.000 0.458 81 F N 0.897 120.790 119.950 -0.095 0.000 2.128 81 F HA -0.073 4.454 4.527 0.001 0.000 0.295 81 F C 2.182 177.918 175.800 -0.107 0.000 1.100 81 F CA 0.882 58.815 58.000 -0.111 0.000 1.260 81 F CB -0.339 38.553 39.000 -0.179 0.000 1.009 81 F HN -0.098 nan 8.300 nan 0.000 0.476 82 L N -0.621 120.459 121.223 -0.239 0.000 2.127 82 L HA -0.264 4.076 4.340 0.001 0.000 0.211 82 L C 2.373 179.096 176.870 -0.245 0.000 1.089 82 L CA 1.130 55.785 54.840 -0.307 0.000 0.757 82 L CB -0.734 41.252 42.059 -0.122 0.000 0.899 82 L HN 0.211 nan 8.230 nan 0.000 0.434 83 Y N -0.070 120.187 120.300 -0.072 0.000 2.089 83 Y HA -0.296 4.254 4.550 0.001 0.000 0.282 83 Y C 2.624 178.439 175.900 -0.142 0.000 1.139 83 Y CA 1.352 59.412 58.100 -0.067 0.000 1.123 83 Y CB -0.834 37.615 38.460 -0.017 0.000 0.980 83 Y HN 0.070 nan 8.280 nan 0.000 0.493 84 K N 0.774 121.160 120.400 -0.023 0.000 2.044 84 K HA -0.284 4.037 4.320 0.001 0.000 0.210 84 K C 2.146 178.613 176.600 -0.222 0.000 1.049 84 K CA 2.327 58.544 56.287 -0.117 0.000 0.927 84 K CB -0.392 32.030 32.500 -0.130 0.000 0.713 84 K HN 0.444 nan 8.250 nan 0.000 0.443 85 M N -0.557 118.783 119.600 -0.433 0.000 2.446 85 M HA -0.102 4.378 4.480 0.001 0.000 0.263 85 M C 1.522 177.680 176.300 -0.237 0.000 1.066 85 M CA 1.477 56.522 55.300 -0.424 0.000 1.087 85 M CB -0.104 32.086 32.600 -0.683 0.000 1.406 85 M HN 0.137 nan 8.290 nan 0.000 0.459 86 C N 0.782 119.985 119.300 -0.163 0.000 2.504 86 C HA 0.052 4.512 4.460 0.001 0.000 0.279 86 C C 2.127 177.055 174.990 -0.104 0.000 1.358 86 C CA 0.234 59.193 59.018 -0.098 0.000 1.747 86 C CB -0.586 27.140 27.740 -0.024 0.000 2.037 86 C HN 0.595 nan 8.230 nan 0.000 0.503 87 D N 1.208 121.557 120.400 -0.085 0.000 2.097 87 D HA -0.102 4.539 4.640 0.001 0.000 0.197 87 D C 2.191 178.443 176.300 -0.081 0.000 0.984 87 D CA 1.202 55.158 54.000 -0.073 0.000 0.826 87 D CB -0.525 40.246 40.800 -0.049 0.000 0.973 87 D HN 0.253 nan 8.370 nan 0.000 0.460 88 V N 1.252 121.113 119.914 -0.088 0.000 2.287 88 V HA -0.271 3.849 4.120 0.001 0.000 0.248 88 V C 2.563 178.579 176.094 -0.130 0.000 1.053 88 V CA 1.558 63.822 62.300 -0.060 0.000 1.027 88 V CB -0.487 31.268 31.823 -0.114 0.000 0.646 88 V HN 0.178 nan 8.190 nan 0.000 0.447 89 M N -0.261 119.189 119.600 -0.250 0.000 2.213 89 M HA -0.128 4.352 4.480 0.001 0.000 0.263 89 M C 1.945 177.787 176.300 -0.762 0.000 1.062 89 M CA 1.958 56.971 55.300 -0.478 0.000 1.105 89 M CB -0.195 32.224 32.600 -0.302 0.000 1.385 89 M HN 0.386 nan 8.290 nan 0.000 0.417 90 A N -0.876 121.711 122.820 -0.389 0.000 2.178 90 A HA 0.287 4.607 4.320 0.001 0.000 0.211 90 A C 2.044 179.517 177.584 -0.186 0.000 1.157 90 A CA 0.937 52.796 52.037 -0.298 0.000 0.780 90 A CB -0.541 18.369 19.000 -0.150 0.000 0.828 90 A HN 0.533 nan 8.150 nan 0.000 0.476 91 A N -1.521 121.236 122.820 -0.106 0.000 2.016 91 A HA 0.098 4.418 4.320 0.001 0.000 0.217 91 A C 1.759 179.322 177.584 -0.035 0.000 1.162 91 A CA 1.018 53.037 52.037 -0.030 0.000 0.662 91 A CB -0.481 18.547 19.000 0.047 0.000 0.812 91 A HN 0.517 nan 8.150 nan 0.000 0.450 92 Y N -1.557 118.591 120.300 -0.253 0.000 2.497 92 Y HA 0.221 4.771 4.550 0.001 0.000 0.265 92 Y C 0.471 176.399 175.900 0.046 0.000 1.111 92 Y CA 0.077 58.118 58.100 -0.097 0.000 1.288 92 Y CB 0.291 38.744 38.460 -0.012 0.000 1.082 92 Y HN 0.447 nan 8.280 nan 0.000 0.536 93 F N -3.270 116.755 119.950 0.125 0.000 2.429 93 F HA 0.602 5.130 4.527 0.001 0.000 0.358 93 F C 0.729 176.548 175.800 0.031 0.000 1.341 93 F CA -0.769 57.266 58.000 0.059 0.000 1.012 93 F CB -0.181 38.849 39.000 0.050 0.000 1.483 93 F HN 0.032 nan 8.300 nan 0.000 0.491 94 G N 2.006 110.802 108.800 -0.006 0.000 2.629 94 G HA2 -0.409 3.551 3.960 0.001 0.000 0.313 94 G HA3 -0.409 3.551 3.960 0.001 0.000 0.313 94 G C 0.073 174.984 174.900 0.019 0.000 1.217 94 G CA 0.580 45.684 45.100 0.007 0.000 0.994 94 G HN 0.694 nan 8.290 nan 0.000 0.549 95 K N 1.966 122.402 120.400 0.061 0.000 2.489 95 K HA 0.208 4.528 4.320 0.001 0.000 0.278 95 K C 1.427 178.101 176.600 0.124 0.000 1.000 95 K CA 0.541 56.865 56.287 0.061 0.000 1.012 95 K CB 0.079 32.610 32.500 0.052 0.000 0.903 95 K HN 0.582 nan 8.250 nan 0.000 0.485 96 I N 2.761 123.384 120.570 0.090 0.000 3.585 96 I HA 0.080 4.250 4.170 0.001 0.000 0.325 96 I C 0.172 176.364 176.117 0.125 0.000 1.370 96 I CA -0.388 60.999 61.300 0.145 0.000 1.298 96 I CB -1.898 36.146 38.000 0.074 0.000 1.387 96 I HN 0.445 nan 8.210 nan 0.000 0.466 97 S N 0.182 115.947 115.700 0.109 0.000 2.624 97 S HA 0.129 4.600 4.470 0.001 0.000 0.263 97 S C 1.047 175.674 174.600 0.046 0.000 1.287 97 S CA -0.334 57.903 58.200 0.062 0.000 0.990 97 S CB 1.992 65.217 63.200 0.042 0.000 0.950 97 S HN 0.519 nan 8.310 nan 0.000 0.561 98 E N -0.183 120.044 120.200 0.044 0.000 2.268 98 E HA -0.171 4.179 4.350 0.001 0.000 0.195 98 E C 1.498 178.091 176.600 -0.013 0.000 0.995 98 E CA 0.925 57.350 56.400 0.042 0.000 0.836 98 E CB -0.025 29.731 29.700 0.094 0.000 0.763 98 E HN 0.738 nan 8.360 nan 0.000 0.491 99 E N 0.992 121.181 120.200 -0.019 0.000 2.028 99 E HA -0.107 4.243 4.350 0.001 0.000 0.190 99 E C 1.427 177.946 176.600 -0.134 0.000 0.984 99 E CA 1.662 58.031 56.400 -0.052 0.000 0.800 99 E CB -0.171 29.514 29.700 -0.025 0.000 0.758 99 E HN 0.337 nan 8.360 nan 0.000 0.448 100 N N -0.427 118.191 118.700 -0.138 0.000 2.364 100 N HA -0.093 4.647 4.740 0.001 0.000 0.183 100 N C 1.643 176.799 175.510 -0.591 0.000 1.022 100 N CA 0.861 53.725 53.050 -0.311 0.000 0.883 100 N CB -0.010 38.396 38.487 -0.135 0.000 0.965 100 N HN 0.203 nan 8.380 nan 0.000 0.438 101 I N 0.928 121.269 120.570 -0.383 0.000 2.585 101 I HA -0.112 4.059 4.170 0.001 0.000 0.254 101 I C 2.032 177.754 176.117 -0.658 0.000 1.129 101 I CA 0.689 61.728 61.300 -0.436 0.000 1.455 101 I CB -0.035 37.853 38.000 -0.186 0.000 1.111 101 I HN -0.027 nan 8.210 nan 0.000 0.433 102 K N 0.873 120.951 120.400 -0.536 0.000 2.281 102 K HA -0.153 4.167 4.320 0.001 0.000 0.203 102 K C 1.022 177.188 176.600 -0.723 0.000 1.046 102 K CA 1.115 56.988 56.287 -0.690 0.000 0.938 102 K CB -0.156 32.232 32.500 -0.187 0.000 0.737 102 K HN 0.243 nan 8.250 nan 0.000 0.458 103 N N 0.201 118.595 118.700 -0.510 0.000 2.280 103 N HA 0.020 4.760 4.740 0.001 0.000 0.192 103 N C -0.380 174.942 175.510 -0.313 0.000 1.109 103 N CA 0.414 53.272 53.050 -0.320 0.000 0.855 103 N CB 0.574 38.914 38.487 -0.246 0.000 0.974 103 N HN 0.184 nan 8.380 nan 0.000 0.482 104 N N -1.448 116.982 118.700 -0.450 0.000 2.301 104 N HA 0.169 4.909 4.740 0.001 0.000 0.247 104 N C -0.004 175.434 175.510 -0.120 0.000 1.347 104 N CA -0.127 52.759 53.050 -0.274 0.000 0.844 104 N CB 0.439 38.656 38.487 -0.451 0.000 1.332 104 N HN -0.111 nan 8.380 nan 0.000 0.494 105 F N 1.106 121.056 119.950 0.000 0.000 2.063 105 F HA -0.357 4.170 4.527 0.001 0.000 0.297 105 F C 2.376 178.298 175.800 0.204 0.000 1.099 105 F CA 1.803 59.868 58.000 0.107 0.000 1.220 105 F CB -0.996 38.105 39.000 0.168 0.000 0.972 105 F HN -0.042 nan 8.300 nan 0.000 0.487 106 V N -0.653 119.464 119.914 0.338 0.000 2.223 106 V HA -0.271 3.850 4.120 0.001 0.000 0.244 106 V C 2.281 178.489 176.094 0.189 0.000 1.045 106 V CA 1.591 64.037 62.300 0.244 0.000 1.000 106 V CB -1.503 30.418 31.823 0.163 0.000 0.635 106 V HN 0.346 nan 8.190 nan 0.000 0.445 107 L N 0.626 121.930 121.223 0.135 0.000 2.034 107 L HA -0.217 4.123 4.340 0.001 0.000 0.217 107 L C 2.292 179.212 176.870 0.083 0.000 1.077 107 L CA 2.055 56.963 54.840 0.114 0.000 0.769 107 L CB -0.730 41.413 42.059 0.139 0.000 0.890 107 L HN 0.351 nan 8.230 nan 0.000 0.435 108 I N -2.161 118.457 120.570 0.081 0.000 2.133 108 I HA -0.313 3.858 4.170 0.001 0.000 0.238 108 I C 2.341 178.488 176.117 0.049 0.000 1.074 108 I CA 1.467 62.784 61.300 0.030 0.000 1.342 108 I CB -0.783 37.197 38.000 -0.033 0.000 1.053 108 I HN 0.172 nan 8.210 nan 0.000 0.404 109 Y N 1.178 121.527 120.300 0.081 0.000 2.241 109 Y HA -0.286 4.264 4.550 0.001 0.000 0.286 109 Y C 2.672 178.604 175.900 0.054 0.000 1.166 109 Y CA 1.976 60.117 58.100 0.068 0.000 1.203 109 Y CB -0.379 38.122 38.460 0.069 0.000 0.977 109 Y HN 0.326 nan 8.280 nan 0.000 0.529 110 E N -0.785 119.539 120.200 0.208 0.000 2.170 110 E HA -0.128 4.222 4.350 0.001 0.000 0.191 110 E C 2.103 178.761 176.600 0.097 0.000 0.981 110 E CA 0.345 56.827 56.400 0.138 0.000 0.830 110 E CB -0.177 29.595 29.700 0.121 0.000 0.775 110 E HN 0.273 nan 8.360 nan 0.000 0.470 111 L N 1.179 122.434 121.223 0.054 0.000 2.046 111 L HA -0.105 4.236 4.340 0.001 0.000 0.208 111 L C 2.186 179.076 176.870 0.032 0.000 1.077 111 L CA 1.356 56.187 54.840 -0.014 0.000 0.747 111 L CB -0.833 41.154 42.059 -0.120 0.000 0.896 111 L HN 0.352 nan 8.230 nan 0.000 0.432 112 L N -0.368 120.902 121.223 0.078 0.000 1.994 112 L HA -0.209 4.132 4.340 0.001 0.000 0.208 112 L C 1.067 178.047 176.870 0.183 0.000 1.071 112 L CA 1.170 56.095 54.840 0.142 0.000 0.745 112 L CB -0.488 41.677 42.059 0.176 0.000 0.892 112 L HN 0.196 nan 8.230 nan 0.000 0.431 113 D N -0.221 120.283 120.400 0.174 0.000 2.813 113 D HA -0.060 4.581 4.640 0.001 0.000 0.248 113 D C 0.948 177.315 176.300 0.112 0.000 1.254 113 D CA 0.616 54.712 54.000 0.161 0.000 0.921 113 D CB 0.409 41.276 40.800 0.112 0.000 1.118 113 D HN 0.316 nan 8.370 nan 0.000 0.450 114 E N -0.696 119.559 120.200 0.091 0.000 2.521 114 E HA 0.015 4.365 4.350 0.001 0.000 0.199 114 E C 0.808 177.412 176.600 0.006 0.000 1.006 114 E CA -0.175 56.243 56.400 0.030 0.000 1.630 114 E CB -0.191 29.526 29.700 0.028 0.000 2.725 114 E HN 0.094 nan 8.360 nan 0.000 1.103 115 I N 1.053 121.659 120.570 0.060 0.000 3.812 115 I HA 0.434 4.604 4.170 0.001 0.000 0.320 115 I C -0.862 175.356 176.117 0.168 0.000 1.276 115 I CA 0.126 61.492 61.300 0.111 0.000 1.164 115 I CB 0.342 38.412 38.000 0.117 0.000 1.009 115 I HN 0.082 nan 8.210 nan 0.000 0.431 116 L N 0.594 121.853 121.223 0.060 0.000 2.949 116 L HA 0.404 4.744 4.340 0.001 0.000 0.258 116 L C -2.015 174.852 176.870 -0.005 0.000 0.941 116 L CA -0.292 54.491 54.840 -0.094 0.000 1.053 116 L CB 0.938 42.818 42.059 -0.299 0.000 1.550 116 L HN -0.069 nan 8.230 nan 0.000 0.493 117 D N 4.450 124.849 120.400 -0.000 0.000 2.425 117 D HA 0.409 5.050 4.640 0.001 0.000 0.240 117 D C 0.246 176.604 176.300 0.096 0.000 1.080 117 D CA 0.130 54.176 54.000 0.075 0.000 0.836 117 D CB 0.806 41.612 40.800 0.010 0.000 1.125 117 D HN 0.508 nan 8.370 nan 0.000 0.525 118 F N 3.435 123.418 119.950 0.054 0.000 3.034 118 F HA -0.270 4.258 4.527 0.001 0.000 0.286 118 F C 1.094 176.920 175.800 0.044 0.000 0.804 118 F CA 1.913 59.925 58.000 0.020 0.000 1.161 118 F CB -0.992 37.855 39.000 -0.254 0.000 1.317 118 F HN 0.672 nan 8.300 nan 0.000 0.453 119 G N -1.030 107.649 108.800 -0.203 0.000 2.175 119 G HA2 -0.339 3.621 3.960 0.001 0.000 0.244 119 G HA3 -0.339 3.621 3.960 0.001 0.000 0.244 119 G C 0.170 174.972 174.900 -0.165 0.000 0.982 119 G CA -0.055 44.808 45.100 -0.394 0.000 0.641 119 G HN 0.764 nan 8.290 nan 0.000 0.527 120 Y N 2.195 122.336 120.300 -0.266 0.000 2.365 120 Y HA 0.412 4.962 4.550 0.001 0.000 0.340 120 Y C -1.614 174.126 175.900 -0.266 0.000 1.016 120 Y CA -2.407 55.567 58.100 -0.210 0.000 1.196 120 Y CB 1.254 39.675 38.460 -0.065 0.000 1.167 120 Y HN 0.019 nan 8.280 nan 0.000 0.509 121 P HA -0.028 nan 4.420 nan 0.000 0.271 121 P C -0.559 176.745 177.300 0.007 0.000 1.218 121 P CA -0.194 62.831 63.100 -0.124 0.000 0.780 121 P CB 1.334 32.988 31.700 -0.076 0.000 0.901 122 Q N 1.701 121.527 119.800 0.042 0.000 2.115 122 Q HA 0.105 4.445 4.340 0.001 0.000 0.249 122 Q C -0.475 175.526 176.000 0.002 0.000 0.830 122 Q CA -0.197 55.616 55.803 0.016 0.000 1.104 122 Q CB -0.665 28.071 28.738 -0.004 0.000 1.207 122 Q HN 0.535 nan 8.270 nan 0.000 0.464 123 N N -1.722 116.994 118.700 0.026 0.000 2.470 123 N HA -0.223 4.517 4.740 0.001 0.000 0.292 123 N C -0.451 175.052 175.510 -0.012 0.000 1.531 123 N CA 0.699 53.755 53.050 0.010 0.000 0.780 123 N CB -0.927 37.558 38.487 -0.003 0.000 0.975 123 N HN 0.191 nan 8.380 nan 0.000 0.466 124 S N 2.125 117.823 115.700 -0.003 0.000 2.582 124 S HA 0.104 4.574 4.470 0.001 0.000 0.159 124 S C 0.211 174.808 174.600 -0.005 0.000 0.918 124 S CA 1.334 59.524 58.200 -0.017 0.000 1.287 124 S CB -0.147 63.035 63.200 -0.031 0.000 0.667 124 S HN 0.783 nan 8.310 nan 0.000 0.462 125 E N -0.197 120.002 120.200 -0.001 0.000 3.181 125 E HA -0.145 4.205 4.350 0.001 0.000 0.293 125 E C 0.038 176.654 176.600 0.026 0.000 0.936 125 E CA 0.602 57.006 56.400 0.008 0.000 0.975 125 E CB -2.470 27.234 29.700 0.007 0.000 1.496 125 E HN 0.637 nan 8.360 nan 0.000 0.429 126 T N -2.781 111.802 114.554 0.049 0.000 6.355 126 T HA -0.276 4.074 4.350 0.001 0.000 0.325 126 T C 0.816 175.564 174.700 0.080 0.000 1.258 126 T CA 0.916 63.073 62.100 0.094 0.000 2.332 126 T CB -1.528 67.396 68.868 0.093 0.000 2.396 126 T HN 0.772 nan 8.240 nan 0.000 1.078 127 G N 0.132 108.965 108.800 0.055 0.000 2.346 127 G HA2 0.496 4.457 3.960 0.001 0.000 0.275 127 G HA3 0.496 4.457 3.960 0.001 0.000 0.275 127 G C 0.931 175.889 174.900 0.096 0.000 1.190 127 G CA 0.006 45.140 45.100 0.057 0.000 1.015 127 G HN 1.654 nan 8.290 nan 0.000 0.441 128 A N 2.377 125.273 122.820 0.127 0.000 2.790 128 A HA -0.189 4.132 4.320 0.001 0.000 0.277 128 A C 1.757 179.552 177.584 0.352 0.000 1.435 128 A CA 1.308 53.469 52.037 0.207 0.000 0.877 128 A CB -1.669 17.475 19.000 0.239 0.000 1.007 128 A HN 0.779 nan 8.150 nan 0.000 0.613 129 L N -1.010 120.375 121.223 0.271 0.000 2.465 129 L HA -0.144 4.196 4.340 0.001 0.000 0.224 129 L C 2.438 179.532 176.870 0.373 0.000 1.145 129 L CA 1.742 56.789 54.840 0.344 0.000 0.834 129 L CB -0.372 41.826 42.059 0.231 0.000 0.944 129 L HN 0.796 nan 8.230 nan 0.000 0.451 130 K N 0.914 121.467 120.400 0.254 0.000 2.032 130 K HA -0.183 4.138 4.320 0.001 0.000 0.209 130 K C 1.423 178.092 176.600 0.116 0.000 1.048 130 K CA 1.943 58.330 56.287 0.167 0.000 0.927 130 K CB -0.247 32.303 32.500 0.083 0.000 0.712 130 K HN 0.279 nan 8.250 nan 0.000 0.441 131 T N -1.485 113.099 114.554 0.049 0.000 3.509 131 T HA 0.104 4.454 4.350 0.001 0.000 0.250 131 T C 0.403 174.683 174.700 -0.699 0.000 1.076 131 T CA 0.021 61.950 62.100 -0.285 0.000 0.966 131 T CB -0.392 68.233 68.868 -0.405 0.000 1.046 131 T HN 0.290 nan 8.240 nan 0.000 0.591 132 F N -1.051 118.936 119.950 0.063 0.000 2.885 132 F HA 0.379 4.906 4.527 0.001 0.000 0.389 132 F C 0.271 176.113 175.800 0.069 0.000 0.904 132 F CA -0.869 57.166 58.000 0.058 0.000 1.047 132 F CB 0.542 39.575 39.000 0.055 0.000 1.113 132 F HN 0.090 nan 8.300 nan 0.000 0.579 133 I N 2.751 123.481 120.570 0.267 0.000 2.224 133 I HA 0.113 4.283 4.170 0.001 0.000 0.293 133 I C 1.075 177.290 176.117 0.163 0.000 1.155 133 I CA 0.038 61.467 61.300 0.213 0.000 1.297 133 I CB -0.886 37.286 38.000 0.287 0.000 1.487 133 I HN 0.149 nan 8.210 nan 0.000 0.564 134 T N 1.096 115.722 114.554 0.119 0.000 3.509 134 T HA 0.160 4.510 4.350 0.001 0.000 0.250 134 T C 0.499 175.253 174.700 0.089 0.000 1.076 134 T CA -0.107 62.043 62.100 0.082 0.000 0.966 134 T CB -0.067 68.835 68.868 0.055 0.000 1.046 134 T HN 0.393 nan 8.240 nan 0.000 0.591 135 Q N 0.074 119.947 119.800 0.120 0.000 2.484 135 Q HA 0.387 4.727 4.340 0.001 0.000 0.285 135 Q C 0.579 176.664 176.000 0.143 0.000 1.097 135 Q CA -0.923 54.951 55.803 0.119 0.000 0.802 135 Q CB 1.641 30.451 28.738 0.120 0.000 1.444 135 Q HN 0.090 nan 8.270 nan 0.000 0.429 136 Q N 0.668 120.540 119.800 0.120 0.000 1.596 136 Q HA 0.237 4.577 4.340 0.001 0.000 0.476 136 Q C -0.127 175.968 176.000 0.158 0.000 0.959 136 Q CA 1.235 57.105 55.803 0.111 0.000 0.901 136 Q CB -0.643 28.143 28.738 0.080 0.000 0.932 136 Q HN 0.933 nan 8.270 nan 0.000 0.389 137 G N 0.787 109.681 108.800 0.156 0.000 2.344 137 G HA2 0.030 3.990 3.960 0.001 0.000 0.252 137 G HA3 0.030 3.990 3.960 0.001 0.000 0.252 137 G C -0.738 174.248 174.900 0.143 0.000 1.415 137 G CA -0.704 44.528 45.100 0.220 0.000 1.224 137 G HN 0.198 nan 8.290 nan 0.000 0.616 138 I N 3.733 124.354 120.570 0.084 0.000 2.260 138 I HA 0.176 4.346 4.170 0.001 0.000 0.297 138 I C 1.111 177.256 176.117 0.048 0.000 1.143 138 I CA -0.748 60.574 61.300 0.036 0.000 1.271 138 I CB 0.330 38.319 38.000 -0.019 0.000 1.461 138 I HN 0.292 nan 8.210 nan 0.000 0.530 139 K N 4.043 124.501 120.400 0.097 0.000 2.132 139 K HA 0.595 4.916 4.320 0.001 0.000 0.240 139 K C -0.066 176.576 176.600 0.071 0.000 1.036 139 K CA -0.521 55.844 56.287 0.129 0.000 0.888 139 K CB 1.456 34.027 32.500 0.118 0.000 1.071 139 K HN 0.416 nan 8.250 nan 0.000 0.502 140 S N -0.892 114.857 115.700 0.081 0.000 2.714 140 S HA 0.182 4.653 4.470 0.001 0.000 0.297 140 S C -1.860 172.773 174.600 0.056 0.000 0.993 140 S CA -0.632 57.597 58.200 0.048 0.000 0.844 140 S CB 0.998 64.212 63.200 0.022 0.000 1.043 140 S HN 0.740 nan 8.310 nan 0.000 0.457 160 G N 1.537 109.920 108.800 -0.694 0.000 2.292 160 G HA2 -0.226 3.734 3.960 0.001 0.000 0.221 160 G HA3 -0.226 3.734 3.960 0.001 0.000 0.221 160 G C -0.748 173.975 174.900 -0.295 0.000 0.657 160 G CA 0.157 45.028 45.100 -0.382 0.000 1.036 160 G HN 0.448 nan 8.290 nan 0.000 0.309 161 W N 0.795 122.104 121.300 0.015 0.000 2.129 161 W HA 0.620 5.280 4.660 0.001 0.000 0.349 161 W C 1.143 177.680 176.519 0.030 0.000 1.279 161 W CA -0.608 56.749 57.345 0.019 0.000 1.306 161 W CB 0.843 30.312 29.460 0.014 0.000 1.140 161 W HN 0.625 nan 8.180 nan 0.000 0.613 162 R N 2.338 123.171 120.500 0.555 0.000 2.518 162 R HA 0.219 4.559 4.340 0.001 0.000 0.287 162 R C -0.502 175.934 176.300 0.227 0.000 1.135 162 R CA -0.876 55.413 56.100 0.316 0.000 0.967 162 R CB 0.681 31.152 30.300 0.285 0.000 1.212 162 R HN 0.419 nan 8.270 nan 0.000 0.422 163 R N 2.197 122.778 120.500 0.135 0.000 2.619 163 R HA -0.092 4.248 4.340 0.001 0.000 0.268 163 R C 0.008 176.337 176.300 0.049 0.000 0.990 163 R CA 0.328 56.462 56.100 0.057 0.000 1.092 163 R CB 0.256 30.581 30.300 0.041 0.000 0.935 163 R HN 0.632 nan 8.270 nan 0.000 0.415 164 E N 0.205 120.406 120.200 0.002 0.000 2.398 164 E HA 0.178 4.529 4.350 0.001 0.000 0.263 164 E C 0.480 177.085 176.600 0.010 0.000 1.046 164 E CA 1.085 57.489 56.400 0.006 0.000 0.908 164 E CB 0.416 30.100 29.700 -0.026 0.000 0.963 164 E HN 0.688 nan 8.360 nan 0.000 0.431 165 G N 4.594 113.407 108.800 0.021 0.000 2.323 165 G HA2 -0.223 3.737 3.960 0.001 0.000 0.292 165 G HA3 -0.223 3.737 3.960 0.001 0.000 0.292 165 G C 0.311 175.202 174.900 -0.016 0.000 1.040 165 G CA 0.284 45.390 45.100 0.009 0.000 0.942 165 G HN 0.539 nan 8.290 nan 0.000 0.506 166 I N -2.279 118.285 120.570 -0.010 0.000 2.634 166 I HA 0.597 4.767 4.170 0.001 0.000 0.284 166 I C 0.208 176.245 176.117 -0.134 0.000 1.124 166 I CA 0.028 61.273 61.300 -0.092 0.000 1.417 166 I CB 0.788 38.762 38.000 -0.043 0.000 1.396 166 I HN 0.110 nan 8.210 nan 0.000 0.571 167 K N 5.631 125.855 120.400 -0.292 0.000 2.378 167 K HA 0.600 4.920 4.320 0.001 0.000 0.252 167 K C -1.682 174.678 176.600 -0.400 0.000 0.931 167 K CA -0.616 55.539 56.287 -0.220 0.000 0.794 167 K CB 2.614 35.045 32.500 -0.115 0.000 1.181 167 K HN 0.581 nan 8.250 nan 0.000 0.425 168 Y N 0.941 121.246 120.300 0.007 0.000 2.545 168 Y HA 0.197 4.747 4.550 0.001 0.000 0.348 168 Y C 1.463 177.351 175.900 -0.020 0.000 1.002 168 Y CA -1.090 57.010 58.100 0.000 0.000 1.039 168 Y CB 1.863 40.336 38.460 0.021 0.000 1.271 168 Y HN 0.554 nan 8.280 nan 0.000 0.467 169 R N 1.509 122.138 120.500 0.216 0.000 2.177 169 R HA -0.061 4.279 4.340 0.001 0.000 0.221 169 R C -0.266 176.066 176.300 0.053 0.000 1.110 169 R CA 0.993 57.155 56.100 0.103 0.000 0.875 169 R CB -0.469 29.890 30.300 0.098 0.000 0.810 169 R HN 0.579 nan 8.270 nan 0.000 0.437 170 R N 0.470 120.993 120.500 0.038 0.000 2.782 170 R HA 0.345 4.685 4.340 0.001 0.000 0.258 170 R C -0.610 175.658 176.300 -0.054 0.000 1.055 170 R CA -0.924 55.162 56.100 -0.024 0.000 1.065 170 R CB 0.604 30.889 30.300 -0.026 0.000 1.172 170 R HN 0.220 nan 8.270 nan 0.000 0.510 171 N N 2.259 120.876 118.700 -0.139 0.000 2.546 171 N HA 0.110 4.850 4.740 0.001 0.000 0.238 171 N C -1.075 174.329 175.510 -0.176 0.000 0.984 171 N CA -0.271 52.674 53.050 -0.174 0.000 0.935 171 N CB 1.226 39.506 38.487 -0.346 0.000 1.122 171 N HN 0.544 nan 8.380 nan 0.000 0.510 172 E N 0.999 121.105 120.200 -0.158 0.000 2.249 172 E HA 0.752 5.102 4.350 0.001 0.000 0.263 172 E C -0.687 175.756 176.600 -0.262 0.000 0.950 172 E CA -1.111 55.121 56.400 -0.280 0.000 0.827 172 E CB 1.767 31.300 29.700 -0.279 0.000 1.220 172 E HN 0.234 nan 8.360 nan 0.000 0.411 173 L N -1.985 118.979 121.223 -0.432 0.000 2.505 173 L HA 0.618 4.959 4.340 0.001 0.000 0.259 173 L C -1.584 175.077 176.870 -0.347 0.000 0.952 173 L CA -0.864 53.825 54.840 -0.253 0.000 0.840 173 L CB 0.901 42.904 42.059 -0.095 0.000 1.358 173 L HN 0.498 nan 8.230 nan 0.000 0.409 174 F N 2.521 122.440 119.950 -0.051 0.000 2.507 174 F HA 0.829 5.357 4.527 0.001 0.000 0.327 174 F C -0.174 175.568 175.800 -0.096 0.000 1.068 174 F CA -1.053 56.974 58.000 0.045 0.000 0.965 174 F CB 1.908 40.903 39.000 -0.008 0.000 1.192 174 F HN 0.388 nan 8.300 nan 0.000 0.476 175 L N 2.445 123.721 121.223 0.088 0.000 2.529 175 L HA 0.346 4.687 4.340 0.001 0.000 0.260 175 L C -1.587 175.210 176.870 -0.122 0.000 0.997 175 L CA -0.545 54.246 54.840 -0.082 0.000 0.885 175 L CB 1.382 43.372 42.059 -0.115 0.000 1.185 175 L HN 0.534 nan 8.230 nan 0.000 0.442 176 D N 2.256 122.572 120.400 -0.141 0.000 2.280 176 D HA 0.290 4.930 4.640 0.001 0.000 0.243 176 D C -0.270 175.940 176.300 -0.150 0.000 1.129 176 D CA -0.022 53.892 54.000 -0.143 0.000 0.848 176 D CB 2.227 42.951 40.800 -0.127 0.000 1.107 176 D HN 0.001 nan 8.370 nan 0.000 0.471 177 V N 4.307 124.130 119.914 -0.152 0.000 2.288 177 V HA 0.227 4.348 4.120 0.001 0.000 0.266 177 V C -0.041 176.063 176.094 0.018 0.000 1.048 177 V CA -0.642 61.635 62.300 -0.038 0.000 0.842 177 V CB -0.081 31.759 31.823 0.029 0.000 1.064 177 V HN 0.369 nan 8.190 nan 0.000 0.472 178 L N 4.923 126.127 121.223 -0.032 0.000 2.262 178 L HA 0.644 4.984 4.340 0.001 0.000 0.288 178 L C 0.082 176.913 176.870 -0.066 0.000 1.035 178 L CA -0.215 54.593 54.840 -0.054 0.000 0.820 178 L CB 0.910 42.913 42.059 -0.093 0.000 1.204 178 L HN 0.542 nan 8.230 nan 0.000 0.424 179 E N 1.986 122.164 120.200 -0.037 0.000 2.248 179 E HA 0.361 4.711 4.350 0.001 0.000 0.267 179 E C -1.108 175.458 176.600 -0.057 0.000 0.877 179 E CA -0.557 55.822 56.400 -0.036 0.000 0.759 179 E CB 2.779 32.510 29.700 0.053 0.000 1.182 179 E HN 0.390 nan 8.360 nan 0.000 0.418 180 S N 2.379 118.040 115.700 -0.066 0.000 2.601 180 S HA 0.234 4.704 4.470 0.001 0.000 0.312 180 S C -0.811 173.747 174.600 -0.071 0.000 1.107 180 S CA -0.549 57.601 58.200 -0.084 0.000 1.129 180 S CB 0.838 63.984 63.200 -0.089 0.000 0.982 180 S HN 0.340 nan 8.310 nan 0.000 0.469 181 V N 5.954 125.856 119.914 -0.021 0.000 2.498 181 V HA 0.550 4.670 4.120 0.001 0.000 0.279 181 V C -0.464 175.647 176.094 0.029 0.000 1.048 181 V CA -0.188 62.133 62.300 0.034 0.000 0.967 181 V CB 1.009 32.967 31.823 0.225 0.000 0.988 181 V HN 0.921 nan 8.190 nan 0.000 0.473 182 N N 5.136 123.719 118.700 -0.195 0.000 2.432 182 N HA 0.914 5.654 4.740 0.001 0.000 0.292 182 N C -1.188 174.199 175.510 -0.205 0.000 1.193 182 N CA -0.539 52.391 53.050 -0.201 0.000 0.878 182 N CB 1.941 40.200 38.487 -0.379 0.000 1.252 182 N HN 0.767 nan 8.380 nan 0.000 0.520 183 L N 0.141 121.217 121.223 -0.244 0.000 2.700 183 L HA 0.579 4.919 4.340 0.001 0.000 0.255 183 L C -2.391 174.343 176.870 -0.227 0.000 0.933 183 L CA -0.708 53.948 54.840 -0.306 0.000 0.920 183 L CB 1.579 43.248 42.059 -0.650 0.000 1.472 183 L HN 0.477 nan 8.230 nan 0.000 0.426 184 L N 4.434 125.571 121.223 -0.142 0.000 2.427 184 L HA 0.694 5.034 4.340 0.001 0.000 0.264 184 L C -1.276 175.546 176.870 -0.080 0.000 0.989 184 L CA -0.159 54.625 54.840 -0.094 0.000 0.865 184 L CB 1.369 43.397 42.059 -0.051 0.000 1.209 184 L HN 0.852 nan 8.230 nan 0.000 0.430 185 M N 2.635 122.188 119.600 -0.078 0.000 2.423 185 M HA 0.503 4.983 4.480 0.001 0.000 0.335 185 M C 0.102 176.387 176.300 -0.024 0.000 1.177 185 M CA -0.342 54.930 55.300 -0.047 0.000 1.038 185 M CB 1.964 34.542 32.600 -0.038 0.000 1.641 185 M HN 0.750 nan 8.290 nan 0.000 0.455 186 S N 3.074 118.764 115.700 -0.016 0.000 2.584 186 S HA 0.370 4.840 4.470 0.001 0.000 0.273 186 S C -2.015 172.585 174.600 0.001 0.000 1.311 186 S CA -1.390 56.804 58.200 -0.010 0.000 1.034 186 S CB 0.911 64.105 63.200 -0.010 0.000 0.939 186 S HN 0.523 nan 8.310 nan 0.000 0.513 187 P HA -0.121 nan 4.420 nan 0.000 0.217 187 P C 0.773 178.084 177.300 0.017 0.000 1.151 187 P CA 1.390 64.498 63.100 0.014 0.000 0.849 187 P CB 0.042 31.750 31.700 0.012 0.000 0.787 188 Q N -2.128 117.678 119.800 0.010 0.000 2.451 188 Q HA 0.262 4.602 4.340 0.001 0.000 0.206 188 Q C 1.360 177.365 176.000 0.008 0.000 0.947 188 Q CA 1.000 56.809 55.803 0.009 0.000 0.937 188 Q CB -0.462 28.278 28.738 0.004 0.000 1.025 188 Q HN 0.260 nan 8.270 nan 0.000 0.511 189 G N -0.863 107.943 108.800 0.009 0.000 2.148 189 G HA2 -0.204 3.756 3.960 0.001 0.000 0.203 189 G HA3 -0.204 3.756 3.960 0.001 0.000 0.203 189 G C -0.198 174.701 174.900 -0.001 0.000 0.993 189 G CA -0.577 44.528 45.100 0.009 0.000 0.661 189 G HN 0.130 nan 8.290 nan 0.000 0.518 190 Q N 0.447 120.243 119.800 -0.007 0.000 2.297 190 Q HA 0.357 4.697 4.340 0.001 0.000 0.267 190 Q C 0.610 176.599 176.000 -0.019 0.000 1.006 190 Q CA -0.024 55.770 55.803 -0.014 0.000 0.896 190 Q CB 1.675 30.404 28.738 -0.014 0.000 1.186 190 Q HN 0.252 nan 8.270 nan 0.000 0.392 191 V N 6.348 126.249 119.914 -0.022 0.000 2.397 191 V HA -0.022 4.098 4.120 0.001 0.000 0.262 191 V C 1.527 177.605 176.094 -0.026 0.000 1.047 191 V CA 0.276 62.559 62.300 -0.029 0.000 1.003 191 V CB 0.021 31.828 31.823 -0.027 0.000 1.037 191 V HN 0.707 nan 8.190 nan 0.000 0.480 192 L N 3.871 125.077 121.223 -0.028 0.000 2.341 192 L HA 0.142 4.483 4.340 0.001 0.000 0.214 192 L C 0.893 177.754 176.870 -0.014 0.000 1.115 192 L CA 0.830 55.658 54.840 -0.021 0.000 0.820 192 L CB 0.046 42.092 42.059 -0.022 0.000 0.944 192 L HN 0.841 nan 8.230 nan 0.000 0.452 193 S N -1.289 114.402 115.700 -0.015 0.000 2.608 193 S HA 0.737 5.207 4.470 0.001 0.000 0.285 193 S C -1.192 173.411 174.600 0.005 0.000 1.108 193 S CA -0.297 57.907 58.200 0.006 0.000 0.858 193 S CB 1.489 64.698 63.200 0.016 0.000 1.077 193 S HN 0.219 nan 8.310 nan 0.000 0.450 194 A N 2.076 124.926 122.820 0.049 0.000 2.585 194 A HA 0.768 5.089 4.320 0.001 0.000 0.299 194 A C -1.168 176.495 177.584 0.131 0.000 1.047 194 A CA -0.401 51.658 52.037 0.037 0.000 0.723 194 A CB 0.843 19.837 19.000 -0.010 0.000 1.275 194 A HN 2.303 nan 8.150 nan 0.000 0.408 195 H N -0.333 118.759 119.070 0.037 0.000 3.079 195 H HA 0.680 5.236 4.556 0.001 0.000 0.356 195 H C -2.118 173.258 175.328 0.080 0.000 1.221 195 H CA -0.751 55.333 56.048 0.059 0.000 1.185 195 H CB 0.979 30.768 29.762 0.046 0.000 1.882 195 H HN 0.612 nan 8.280 nan 0.000 0.543 196 V N 2.216 122.210 119.914 0.133 0.000 2.439 196 V HA 0.241 4.361 4.120 0.001 0.000 0.282 196 V C 0.378 176.585 176.094 0.188 0.000 1.039 196 V CA -0.475 61.887 62.300 0.102 0.000 0.913 196 V CB 1.400 33.331 31.823 0.180 0.000 0.983 196 V HN 0.799 nan 8.190 nan 0.000 0.460 197 S N 3.223 118.979 115.700 0.093 0.000 2.499 197 S HA 0.681 5.151 4.470 0.001 0.000 0.279 197 S C 0.462 174.958 174.600 -0.174 0.000 1.219 197 S CA -0.253 57.962 58.200 0.025 0.000 1.062 197 S CB 1.442 64.662 63.200 0.033 0.000 0.978 197 S HN 1.019 nan 8.310 nan 0.000 0.489 198 G N 1.233 109.723 108.800 -0.516 0.000 2.705 198 G HA2 0.812 4.772 3.960 0.001 0.000 0.299 198 G HA3 0.812 4.772 3.960 0.001 0.000 0.299 198 G C -0.768 173.617 174.900 -0.858 0.000 1.315 198 G CA -0.846 43.554 45.100 -1.166 0.000 1.045 198 G HN 0.647 nan 8.290 nan 0.000 0.517 199 R N -1.215 118.859 120.500 -0.710 0.000 6.121 199 R HA 0.167 4.507 4.340 0.001 0.000 0.268 199 R C -2.296 173.918 176.300 -0.144 0.000 0.887 199 R CA -0.400 55.509 56.100 -0.318 0.000 1.615 199 R CB 0.449 30.606 30.300 -0.238 0.000 1.213 199 R HN 0.478 nan 8.270 nan 0.000 0.738 200 V N 5.616 125.475 119.914 -0.091 0.000 2.275 200 V HA 0.349 4.470 4.120 0.001 0.000 0.272 200 V C 0.046 176.000 176.094 -0.233 0.000 1.028 200 V CA -0.605 61.632 62.300 -0.105 0.000 0.810 200 V CB 1.527 33.325 31.823 -0.041 0.000 1.043 200 V HN 0.465 nan 8.190 nan 0.000 0.453 201 V N 6.193 125.957 119.914 -0.250 0.000 2.567 201 V HA 0.466 4.586 4.120 0.001 0.000 0.289 201 V C 0.083 175.921 176.094 -0.428 0.000 1.049 201 V CA -0.335 61.758 62.300 -0.344 0.000 0.969 201 V CB 1.626 33.293 31.823 -0.261 0.000 0.995 201 V HN 0.869 nan 8.190 nan 0.000 0.471 202 M N 4.842 124.032 119.600 -0.683 0.000 2.197 202 M HA 0.509 4.989 4.480 0.001 0.000 0.301 202 M C -0.819 175.149 176.300 -0.555 0.000 0.987 202 M CA -0.597 54.322 55.300 -0.635 0.000 0.921 202 M CB 1.187 33.296 32.600 -0.817 0.000 1.569 202 M HN 0.546 nan 8.290 nan 0.000 0.431 203 K N 2.865 123.106 120.400 -0.265 0.000 2.263 203 K HA 0.378 4.698 4.320 0.001 0.000 0.272 203 K C -0.948 175.569 176.600 -0.137 0.000 1.033 203 K CA -0.239 55.901 56.287 -0.246 0.000 0.884 203 K CB 1.135 33.402 32.500 -0.389 0.000 1.107 203 K HN 0.649 nan 8.250 nan 0.000 0.460 204 S N 4.673 120.300 115.700 -0.122 0.000 2.667 204 S HA 0.308 4.778 4.470 0.001 0.000 0.304 204 S C -0.974 173.666 174.600 0.067 0.000 1.135 204 S CA -0.704 57.499 58.200 0.005 0.000 1.125 204 S CB 0.176 63.501 63.200 0.207 0.000 0.996 204 S HN 0.554 nan 8.310 nan 0.000 0.474 205 Y N 5.933 126.240 120.300 0.012 0.000 2.880 205 Y HA 0.483 5.033 4.550 0.001 0.000 0.329 205 Y C 0.211 175.895 175.900 -0.360 0.000 1.156 205 Y CA -1.073 56.780 58.100 -0.412 0.000 1.348 205 Y CB 0.286 38.377 38.460 -0.616 0.000 1.280 205 Y HN 0.693 nan 8.280 nan 0.000 0.516 206 L N -0.351 120.973 121.223 0.167 0.000 2.393 206 L HA 0.868 5.208 4.340 0.001 0.000 0.260 206 L C -0.510 176.615 176.870 0.425 0.000 1.002 206 L CA -0.980 53.997 54.840 0.227 0.000 0.818 206 L CB 2.366 44.505 42.059 0.133 0.000 1.369 206 L HN 0.242 nan 8.230 nan 0.000 0.412 207 S N 0.867 116.749 115.700 0.302 0.000 2.654 207 S HA 0.982 5.453 4.470 0.001 0.000 0.283 207 S C 0.302 175.084 174.600 0.304 0.000 1.180 207 S CA 0.222 58.578 58.200 0.259 0.000 1.021 207 S CB 1.310 64.594 63.200 0.140 0.000 1.018 207 S HN 2.130 nan 8.310 nan 0.000 0.532 208 G N 0.829 109.762 108.800 0.221 0.000 2.587 208 G HA2 -0.000 3.960 3.960 0.001 0.000 0.212 208 G HA3 -0.000 3.960 3.960 0.001 0.000 0.212 208 G C -0.692 174.316 174.900 0.180 0.000 1.327 208 G CA -0.082 45.143 45.100 0.208 0.000 0.898 208 G HN 1.054 nan 8.290 nan 0.000 0.551 209 M N 2.485 122.174 119.600 0.148 0.000 2.561 209 M HA 0.483 4.964 4.480 0.001 0.000 0.266 209 M C -2.420 173.945 176.300 0.109 0.000 1.080 209 M CA -2.407 52.973 55.300 0.134 0.000 0.993 209 M CB 1.273 33.941 32.600 0.113 0.000 1.303 209 M HN 0.334 nan 8.290 nan 0.000 0.462 210 P HA 0.316 nan 4.420 nan 0.000 0.297 210 P C -1.110 176.212 177.300 0.037 0.000 1.319 210 P CA -0.357 62.801 63.100 0.098 0.000 0.810 210 P CB 0.866 32.669 31.700 0.171 0.000 0.947 211 E N 2.615 122.807 120.200 -0.012 0.000 2.089 211 E HA 0.330 4.680 4.350 0.001 0.000 0.284 211 E C -0.713 175.829 176.600 -0.097 0.000 1.023 211 E CA -0.604 55.742 56.400 -0.091 0.000 0.819 211 E CB 0.038 29.663 29.700 -0.125 0.000 1.076 211 E HN 0.519 nan 8.360 nan 0.000 0.396 212 C N 3.343 122.490 119.300 -0.256 0.000 2.376 212 C HA 0.620 5.080 4.460 0.001 0.000 0.335 212 C C -0.035 174.762 174.990 -0.321 0.000 1.229 212 C CA -1.277 57.600 59.018 -0.235 0.000 1.867 212 C CB 0.555 28.174 27.740 -0.201 0.000 2.319 212 C HN 0.745 nan 8.230 nan 0.000 0.515 213 K N 1.212 121.606 120.400 -0.010 0.000 2.130 213 K HA 0.581 4.902 4.320 0.001 0.000 0.268 213 K C -1.461 175.390 176.600 0.419 0.000 0.983 213 K CA -0.475 55.918 56.287 0.176 0.000 0.893 213 K CB 0.939 33.569 32.500 0.216 0.000 1.066 213 K HN 0.839 nan 8.250 nan 0.000 0.450 214 F N 3.317 123.439 119.950 0.288 0.000 2.691 214 F HA 0.385 4.913 4.527 0.001 0.000 0.371 214 F C -0.229 175.566 175.800 -0.009 0.000 1.159 214 F CA -0.744 57.398 58.000 0.237 0.000 1.174 214 F CB 0.885 40.139 39.000 0.423 0.000 1.419 214 F HN 0.632 nan 8.300 nan 0.000 0.514 215 G N 6.719 114.978 108.800 -0.902 0.000 2.370 215 G HA2 0.470 4.430 3.960 0.001 0.000 0.272 215 G HA3 0.470 4.430 3.960 0.001 0.000 0.272 215 G C -0.616 173.638 174.900 -1.076 0.000 1.208 215 G CA -0.593 43.696 45.100 -1.351 0.000 0.856 215 G HN 0.742 nan 8.290 nan 0.000 0.500 216 M N 1.533 120.720 119.600 -0.688 0.000 2.719 216 M HA 0.567 5.047 4.480 0.001 0.000 0.291 216 M C -0.167 176.006 176.300 -0.210 0.000 1.264 216 M CA -1.340 53.706 55.300 -0.423 0.000 0.811 216 M CB 1.837 34.214 32.600 -0.372 0.000 1.756 216 M HN 0.457 nan 8.290 nan 0.000 0.464 217 N N 0.281 118.921 118.700 -0.100 0.000 2.328 217 N HA 0.146 4.886 4.740 0.001 0.000 0.277 217 N C -0.351 175.129 175.510 -0.049 0.000 1.286 217 N CA -0.046 52.973 53.050 -0.053 0.000 0.949 217 N CB -0.026 38.457 38.487 -0.007 0.000 1.136 217 N HN 0.794 nan 8.380 nan 0.000 0.550 218 D N -0.455 119.928 120.400 -0.027 0.000 1.658 218 D HA -0.044 4.597 4.640 0.001 0.000 0.319 218 D C 0.358 176.664 176.300 0.010 0.000 1.076 218 D CA 0.970 54.952 54.000 -0.030 0.000 0.860 218 D CB -0.128 40.686 40.800 0.023 0.000 1.368 218 D HN 0.585 nan 8.370 nan 0.000 0.468 219 K N -1.933 118.492 120.400 0.042 0.000 3.577 219 K HA -0.171 4.149 4.320 0.001 0.000 0.300 219 K C -0.502 176.127 176.600 0.047 0.000 1.235 219 K CA 1.101 57.417 56.287 0.049 0.000 1.028 219 K CB -1.082 31.441 32.500 0.039 0.000 1.306 219 K HN 0.366 nan 8.250 nan 0.000 0.432 220 I N -0.410 120.206 120.570 0.077 0.000 2.769 220 I HA 0.529 4.699 4.170 0.001 0.000 0.298 220 I C -0.439 175.820 176.117 0.237 0.000 1.128 220 I CA -1.409 59.971 61.300 0.133 0.000 1.031 220 I CB 2.503 40.561 38.000 0.095 0.000 1.235 220 I HN -0.271 nan 8.210 nan 0.000 0.423 221 V N 4.469 124.537 119.914 0.256 0.000 3.078 221 V HA 0.461 4.582 4.120 0.001 0.000 0.311 221 V C -0.087 176.171 176.094 0.273 0.000 1.138 221 V CA -0.614 61.855 62.300 0.282 0.000 1.007 221 V CB 2.514 34.474 31.823 0.228 0.000 1.045 221 V HN 0.483 nan 8.190 nan 0.000 0.432 233 T N -1.495 113.052 114.554 -0.011 0.000 2.921 233 T HA 0.418 4.768 4.350 0.001 0.000 0.297 233 T C -0.344 174.343 174.700 -0.021 0.000 1.013 233 T CA -0.527 61.563 62.100 -0.016 0.000 0.990 233 T CB 1.160 70.016 68.868 -0.019 0.000 1.023 233 T HN 0.384 nan 8.240 nan 0.000 0.447 234 S N 3.473 119.161 115.700 -0.020 0.000 2.670 234 S HA 0.153 4.623 4.470 0.001 0.000 0.328 234 S C 0.437 175.024 174.600 -0.022 0.000 1.179 234 S CA -0.695 57.491 58.200 -0.024 0.000 1.194 234 S CB -0.410 62.778 63.200 -0.021 0.000 1.359 234 S HN 0.972 nan 8.310 nan 0.000 0.555 235 K N 2.530 122.917 120.400 -0.022 0.000 3.908 235 K HA -0.191 4.130 4.320 0.001 0.000 0.279 235 K C -0.675 175.924 176.600 -0.002 0.000 0.889 235 K CA 0.693 56.977 56.287 -0.005 0.000 0.974 235 K CB -0.982 31.519 32.500 0.003 0.000 1.646 235 K HN 0.775 nan 8.250 nan 0.000 0.435 236 S N 0.832 116.527 115.700 -0.008 0.000 2.685 236 S HA 0.891 5.361 4.470 0.001 0.000 0.282 236 S C -0.333 174.259 174.600 -0.013 0.000 1.159 236 S CA -0.421 57.774 58.200 -0.008 0.000 0.833 236 S CB 2.221 65.413 63.200 -0.013 0.000 1.151 236 S HN 1.008 nan 8.310 nan 0.000 0.485 237 G N 0.482 109.277 108.800 -0.009 0.000 2.539 237 G HA2 0.318 4.278 3.960 0.001 0.000 0.686 237 G HA3 0.318 4.278 3.960 0.001 0.000 0.686 237 G C -1.516 173.385 174.900 0.002 0.000 1.258 237 G CA -0.741 44.352 45.100 -0.011 0.000 0.846 237 G HN 0.700 nan 8.290 nan 0.000 0.647 238 K N 0.401 120.801 120.400 -0.001 0.000 2.578 238 K HA 0.445 4.766 4.320 0.001 0.000 0.263 238 K C 0.153 176.752 176.600 -0.002 0.000 0.973 238 K CA -0.243 56.047 56.287 0.004 0.000 0.909 238 K CB 0.800 33.301 32.500 0.002 0.000 1.326 238 K HN 1.040 nan 8.250 nan 0.000 0.440 239 Q N 0.423 120.223 119.800 -0.001 0.000 2.468 239 Q HA -0.201 4.140 4.340 0.001 0.000 0.289 239 Q C -1.361 174.634 176.000 -0.007 0.000 1.299 239 Q CA 1.393 57.194 55.803 -0.004 0.000 0.838 239 Q CB -1.466 27.269 28.738 -0.005 0.000 1.195 239 Q HN 0.577 nan 8.270 nan 0.000 0.456 240 S N -1.241 114.453 115.700 -0.010 0.000 2.546 240 S HA 0.748 5.218 4.470 0.001 0.000 0.272 240 S C -0.624 173.955 174.600 -0.035 0.000 1.140 240 S CA -1.077 57.111 58.200 -0.020 0.000 0.920 240 S CB 1.562 64.748 63.200 -0.022 0.000 1.083 240 S HN 0.165 nan 8.310 nan 0.000 0.476 241 I N 2.879 123.428 120.570 -0.036 0.000 2.352 241 I HA 0.493 4.663 4.170 0.001 0.000 0.290 241 I C 0.804 176.875 176.117 -0.078 0.000 1.036 241 I CA -0.142 61.133 61.300 -0.042 0.000 1.336 241 I CB 1.016 39.004 38.000 -0.020 0.000 1.407 241 I HN 0.910 nan 8.210 nan 0.000 0.497 242 A N 8.022 130.769 122.820 -0.122 0.000 2.395 242 A HA 0.559 4.879 4.320 0.001 0.000 0.286 242 A C -0.142 177.397 177.584 -0.076 0.000 1.193 242 A CA -0.315 51.599 52.037 -0.204 0.000 0.852 242 A CB -0.671 18.067 19.000 -0.437 0.000 1.118 242 A HN 0.641 nan 8.150 nan 0.000 0.524 243 I N 0.155 120.695 120.570 -0.050 0.000 2.377 243 I HA 0.529 4.700 4.170 0.001 0.000 0.293 243 I C -0.547 175.590 176.117 0.035 0.000 0.987 243 I CA -0.883 60.421 61.300 0.006 0.000 1.185 243 I CB 1.104 39.111 38.000 0.012 0.000 1.341 243 I HN 0.476 nan 8.210 nan 0.000 0.455 244 D N 4.185 124.627 120.400 0.069 0.000 2.443 244 D HA 0.239 4.880 4.640 0.001 0.000 0.234 244 D C -0.262 176.100 176.300 0.103 0.000 1.172 244 D CA 0.971 55.034 54.000 0.104 0.000 0.878 244 D CB 0.407 41.283 40.800 0.126 0.000 1.204 244 D HN 0.749 nan 8.370 nan 0.000 0.453 245 D N -1.045 119.430 120.400 0.126 0.000 2.992 245 D HA 0.525 5.166 4.640 0.001 0.000 0.349 245 D C -1.772 174.613 176.300 0.141 0.000 1.393 245 D CA -0.385 53.685 54.000 0.117 0.000 0.887 245 D CB 1.509 42.359 40.800 0.083 0.000 1.447 245 D HN 0.428 nan 8.370 nan 0.000 0.524 246 C N 0.052 119.423 119.300 0.118 0.000 3.213 246 C HA 0.602 5.063 4.460 0.001 0.000 0.424 246 C C -1.781 173.250 174.990 0.069 0.000 0.995 246 C CA -0.112 58.957 59.018 0.084 0.000 1.109 246 C CB 0.529 28.326 27.740 0.095 0.000 1.526 246 C HN 0.533 nan 8.230 nan 0.000 0.616 247 T N 4.893 119.414 114.554 -0.056 0.000 2.971 247 T HA 0.703 5.054 4.350 0.001 0.000 0.304 247 T C -0.975 173.648 174.700 -0.127 0.000 1.038 247 T CA -0.127 61.986 62.100 0.023 0.000 1.007 247 T CB 0.898 69.775 68.868 0.015 0.000 1.055 247 T HN 0.409 nan 8.240 nan 0.000 0.451 248 F N 0.981 120.930 119.950 -0.001 0.000 2.525 248 F HA 0.490 5.017 4.527 0.001 0.000 0.346 248 F C 1.030 176.854 175.800 0.040 0.000 1.072 248 F CA -1.074 56.931 58.000 0.007 0.000 1.033 248 F CB 0.745 39.724 39.000 -0.035 0.000 1.324 248 F HN 0.516 nan 8.300 nan 0.000 0.491 249 H N 0.704 119.859 119.070 0.140 0.000 2.509 249 H HA 0.104 4.661 4.556 0.001 0.000 0.359 249 H C 0.431 175.759 175.328 0.001 0.000 1.253 249 H CA -0.538 55.531 56.048 0.035 0.000 1.373 249 H CB 1.478 31.235 29.762 -0.009 0.000 1.555 249 H HN 0.526 nan 8.280 nan 0.000 0.586 250 Q N 1.557 120.950 119.800 -0.678 0.000 2.084 250 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 250 Q C 2.464 178.307 176.000 -0.262 0.000 0.978 250 Q CA 1.615 57.156 55.803 -0.436 0.000 0.844 250 Q CB -1.194 27.230 28.738 -0.522 0.000 0.898 250 Q HN 0.674 nan 8.270 nan 0.000 0.426 251 C N -0.469 118.723 119.300 -0.179 0.000 2.511 251 C HA 0.275 4.736 4.460 0.001 0.000 0.277 251 C C 1.076 176.115 174.990 0.080 0.000 1.451 251 C CA -0.961 58.022 59.018 -0.058 0.000 1.735 251 C CB -1.198 26.543 27.740 0.002 0.000 1.704 251 C HN 0.021 nan 8.230 nan 0.000 0.571 252 V N 2.957 122.923 119.914 0.086 0.000 2.427 252 V HA 0.259 4.380 4.120 0.001 0.000 0.268 252 V C 0.583 176.700 176.094 0.038 0.000 1.046 252 V CA 0.252 62.637 62.300 0.141 0.000 0.970 252 V CB 0.164 32.091 31.823 0.174 0.000 1.001 252 V HN 0.407 nan 8.190 nan 0.000 0.476 253 R N 4.653 125.198 120.500 0.074 0.000 2.235 253 R HA 0.345 4.685 4.340 0.001 0.000 0.338 253 R C 0.581 176.856 176.300 -0.041 0.000 1.087 253 R CA -0.240 55.861 56.100 0.001 0.000 0.948 253 R CB 0.883 31.196 30.300 0.021 0.000 1.099 253 R HN 0.713 nan 8.270 nan 0.000 0.483 254 L N 1.614 122.751 121.223 -0.144 0.000 2.610 254 L HA -0.091 4.249 4.340 0.001 0.000 0.232 254 L C 2.276 179.100 176.870 -0.076 0.000 1.149 254 L CA 0.298 55.003 54.840 -0.225 0.000 0.872 254 L CB -0.204 41.622 42.059 -0.388 0.000 0.992 254 L HN 0.633 nan 8.230 nan 0.000 0.447 255 S N 1.250 116.927 115.700 -0.038 0.000 2.457 255 S HA -0.313 4.157 4.470 0.001 0.000 0.269 255 S C 1.540 176.152 174.600 0.019 0.000 1.139 255 S CA 1.939 60.135 58.200 -0.008 0.000 1.176 255 S CB -0.053 63.146 63.200 -0.002 0.000 1.088 255 S HN 0.490 nan 8.310 nan 0.000 0.443 256 K N -0.634 119.796 120.400 0.050 0.000 2.699 256 K HA 0.216 4.537 4.320 0.001 0.000 0.210 256 K C 0.343 177.010 176.600 0.111 0.000 1.076 256 K CA -0.266 56.059 56.287 0.062 0.000 1.109 256 K CB 0.096 32.630 32.500 0.056 0.000 0.862 256 K HN 0.380 nan 8.250 nan 0.000 0.470 257 F N 1.977 121.895 119.950 -0.055 0.000 2.604 257 F HA -0.057 4.470 4.527 0.001 0.000 0.298 257 F C 0.691 176.464 175.800 -0.045 0.000 1.131 257 F CA 1.028 58.997 58.000 -0.051 0.000 1.457 257 F CB 0.324 39.276 39.000 -0.080 0.000 1.095 257 F HN 0.064 nan 8.300 nan 0.000 0.574 258 D N -1.217 119.129 120.400 -0.090 0.000 2.340 258 D HA 0.048 4.688 4.640 0.001 0.000 0.217 258 D C 0.701 176.914 176.300 -0.145 0.000 1.081 258 D CA 0.337 54.235 54.000 -0.171 0.000 0.842 258 D CB 0.171 40.918 40.800 -0.089 0.000 0.934 258 D HN 0.040 nan 8.370 nan 0.000 0.511 259 S N 0.804 116.442 115.700 -0.103 0.000 2.497 259 S HA 0.139 4.609 4.470 0.001 0.000 0.176 259 S C 0.482 175.030 174.600 -0.087 0.000 1.445 259 S CA -0.395 57.759 58.200 -0.075 0.000 1.092 259 S CB -0.210 62.976 63.200 -0.022 0.000 1.216 259 S HN -0.028 nan 8.310 nan 0.000 0.486 260 E N 0.689 120.790 120.200 -0.165 0.000 3.979 260 E HA -0.340 4.010 4.350 0.001 0.000 0.208 260 E C 1.436 177.899 176.600 -0.228 0.000 1.230 260 E CA 2.665 58.955 56.400 -0.183 0.000 2.178 260 E CB -1.165 28.483 29.700 -0.087 0.000 1.846 260 E HN 0.665 nan 8.360 nan 0.000 0.311 261 R N -0.895 119.562 120.500 -0.071 0.000 4.379 261 R HA 0.322 4.663 4.340 0.001 0.000 0.112 261 R C 1.206 177.623 176.300 0.196 0.000 0.659 261 R CA 1.237 57.398 56.100 0.101 0.000 1.167 261 R CB -0.481 29.761 30.300 -0.098 0.000 1.572 261 R HN 0.395 nan 8.270 nan 0.000 0.426 262 S N 1.203 116.965 115.700 0.102 0.000 3.262 262 S HA -0.137 4.334 4.470 0.001 0.000 0.384 262 S C 0.112 174.839 174.600 0.211 0.000 0.928 262 S CA 0.750 59.057 58.200 0.178 0.000 1.224 262 S CB -1.577 61.715 63.200 0.154 0.000 0.875 262 S HN 0.475 nan 8.310 nan 0.000 0.462 263 I N 2.628 123.359 120.570 0.269 0.000 2.680 263 I HA 0.033 4.203 4.170 0.001 0.000 0.286 263 I C 0.642 177.018 176.117 0.432 0.000 1.144 263 I CA 0.187 61.690 61.300 0.338 0.000 1.370 263 I CB -0.186 38.102 38.000 0.480 0.000 1.420 263 I HN 0.142 nan 8.210 nan 0.000 0.540 264 S N 8.148 124.016 115.700 0.281 0.000 2.429 264 S HA 0.745 5.216 4.470 0.001 0.000 0.302 264 S C -0.379 174.354 174.600 0.222 0.000 1.115 264 S CA -0.516 57.791 58.200 0.179 0.000 1.095 264 S CB 0.603 63.848 63.200 0.074 0.000 0.987 264 S HN 0.405 nan 8.310 nan 0.000 0.474 265 F N 0.128 120.136 119.950 0.096 0.000 2.692 265 F HA 0.867 5.395 4.527 0.001 0.000 0.320 265 F C -1.759 174.064 175.800 0.039 0.000 1.123 265 F CA -1.690 56.343 58.000 0.055 0.000 0.961 265 F CB 0.773 39.830 39.000 0.095 0.000 1.383 265 F HN 0.226 nan 8.300 nan 0.000 0.483 266 I N 1.471 122.145 120.570 0.173 0.000 2.448 266 I HA 0.455 4.625 4.170 0.001 0.000 0.281 266 I C -2.817 173.383 176.117 0.138 0.000 1.027 266 I CA -2.311 59.030 61.300 0.067 0.000 1.111 266 I CB 1.262 39.265 38.000 0.006 0.000 1.236 266 I HN 0.283 nan 8.210 nan 0.000 0.452 267 P HA 0.339 nan 4.420 nan 0.000 0.281 267 P C -2.508 174.798 177.300 0.009 0.000 1.252 267 P CA -1.428 61.780 63.100 0.180 0.000 0.778 267 P CB 0.067 32.033 31.700 0.444 0.000 0.895 268 P HA -0.013 nan 4.420 nan 0.000 0.272 268 P C -0.316 177.067 177.300 0.139 0.000 1.243 268 P CA 0.259 63.316 63.100 -0.072 0.000 0.803 268 P CB 0.276 31.842 31.700 -0.224 0.000 0.974 269 D N -1.334 119.190 120.400 0.207 0.000 2.264 269 D HA 0.458 5.098 4.640 0.001 0.000 0.249 269 D C 0.936 177.435 176.300 0.332 0.000 1.070 269 D CA 0.995 55.173 54.000 0.297 0.000 0.912 269 D CB 0.354 41.323 40.800 0.282 0.000 1.193 269 D HN 0.605 nan 8.370 nan 0.000 0.427 270 G N 2.633 111.670 108.800 0.394 0.000 2.527 270 G HA2 -0.269 3.691 3.960 0.001 0.000 0.268 270 G HA3 -0.269 3.691 3.960 0.001 0.000 0.268 270 G C -0.137 174.885 174.900 0.204 0.000 1.175 270 G CA 0.203 45.527 45.100 0.372 0.000 0.962 270 G HN 0.757 nan 8.290 nan 0.000 0.560 271 E N 0.490 120.771 120.200 0.134 0.000 2.249 271 E HA 0.617 4.967 4.350 0.001 0.000 0.280 271 E C -0.183 176.467 176.600 0.082 0.000 1.016 271 E CA -0.625 55.769 56.400 -0.011 0.000 0.830 271 E CB 0.513 30.175 29.700 -0.062 0.000 1.081 271 E HN 1.220 nan 8.360 nan 0.000 0.395 272 F N 0.485 120.356 119.950 -0.133 0.000 2.741 272 F HA 0.388 4.916 4.527 0.001 0.000 0.313 272 F C -1.238 174.412 175.800 -0.249 0.000 1.153 272 F CA -1.139 56.738 58.000 -0.205 0.000 0.931 272 F CB 1.286 40.091 39.000 -0.325 0.000 1.335 272 F HN 0.344 nan 8.300 nan 0.000 0.460 273 E N 2.324 122.509 120.200 -0.025 0.000 2.079 273 E HA 0.200 4.550 4.350 0.001 0.000 0.252 273 E C 0.471 177.053 176.600 -0.029 0.000 0.992 273 E CA -0.448 55.888 56.400 -0.106 0.000 0.829 273 E CB 1.000 30.679 29.700 -0.034 0.000 1.158 273 E HN 0.794 nan 8.360 nan 0.000 0.435 274 L N 4.873 125.991 121.223 -0.176 0.000 2.079 274 L HA -0.086 4.255 4.340 0.001 0.000 0.210 274 L C 0.535 177.368 176.870 -0.062 0.000 1.081 274 L CA 1.795 56.596 54.840 -0.064 0.000 0.752 274 L CB -0.168 41.687 42.059 -0.339 0.000 0.896 274 L HN 0.590 nan 8.230 nan 0.000 0.433 275 M N -1.701 117.822 119.600 -0.129 0.000 2.346 275 M HA 0.378 4.858 4.480 0.001 0.000 0.287 275 M C -0.661 175.562 176.300 -0.129 0.000 1.100 275 M CA -0.760 54.412 55.300 -0.214 0.000 0.950 275 M CB 1.663 33.992 32.600 -0.453 0.000 1.815 275 M HN -0.070 nan 8.290 nan 0.000 0.497 276 R N 2.905 123.323 120.500 -0.137 0.000 2.439 276 R HA 0.797 5.137 4.340 0.001 0.000 0.310 276 R C -1.929 174.328 176.300 -0.072 0.000 0.955 276 R CA -0.294 55.719 56.100 -0.144 0.000 0.853 276 R CB 1.280 31.514 30.300 -0.110 0.000 1.171 276 R HN 0.833 nan 8.270 nan 0.000 0.449 277 Y N 0.708 120.956 120.300 -0.088 0.000 2.876 277 Y HA 0.673 5.223 4.550 0.001 0.000 0.317 277 Y C -1.363 174.542 175.900 0.007 0.000 1.369 277 Y CA -1.554 56.515 58.100 -0.052 0.000 1.101 277 Y CB 1.157 39.581 38.460 -0.061 0.000 1.346 277 Y HN 0.605 nan 8.280 nan 0.000 0.505 278 R N 0.296 121.009 120.500 0.355 0.000 2.725 278 R HA 0.403 4.743 4.340 0.001 0.000 0.276 278 R C -1.986 174.486 176.300 0.285 0.000 1.189 278 R CA -0.434 55.840 56.100 0.290 0.000 1.083 278 R CB 1.173 31.558 30.300 0.141 0.000 1.262 278 R HN 0.968 nan 8.270 nan 0.000 0.415 279 T N 0.852 115.594 114.554 0.313 0.000 2.913 279 T HA 0.341 4.692 4.350 0.001 0.000 0.287 279 T C 0.868 175.687 174.700 0.199 0.000 1.008 279 T CA 0.497 62.728 62.100 0.219 0.000 1.067 279 T CB 1.336 70.321 68.868 0.194 0.000 0.996 279 T HN 0.778 nan 8.240 nan 0.000 0.513 280 T N 0.467 115.114 114.554 0.155 0.000 3.087 280 T HA 0.378 4.728 4.350 0.001 0.000 0.283 280 T C 0.965 175.723 174.700 0.096 0.000 0.956 280 T CA -0.391 61.792 62.100 0.140 0.000 0.894 280 T CB 0.177 69.113 68.868 0.113 0.000 1.160 280 T HN 0.547 nan 8.240 nan 0.000 0.532 281 K N 1.431 121.887 120.400 0.094 0.000 3.134 281 K HA 0.215 4.536 4.320 0.001 0.000 0.164 281 K C 0.010 176.643 176.600 0.055 0.000 1.133 281 K CA -0.060 56.264 56.287 0.062 0.000 1.402 281 K CB -0.066 32.486 32.500 0.087 0.000 1.945 281 K HN 0.033 nan 8.250 nan 0.000 0.482 282 D N 2.176 122.619 120.400 0.072 0.000 2.745 282 D HA 0.094 4.735 4.640 0.001 0.000 0.229 282 D C -0.358 175.980 176.300 0.063 0.000 1.088 282 D CA 0.444 54.477 54.000 0.054 0.000 1.054 282 D CB -0.758 40.083 40.800 0.067 0.000 1.132 282 D HN 0.183 nan 8.370 nan 0.000 0.464 283 I N 1.322 121.934 120.570 0.071 0.000 2.588 283 I HA -0.018 4.152 4.170 0.001 0.000 0.283 283 I C 1.264 177.439 176.117 0.098 0.000 1.119 283 I CA -0.251 61.110 61.300 0.101 0.000 1.419 283 I CB 1.121 39.186 38.000 0.108 0.000 1.394 283 I HN 0.025 nan 8.210 nan 0.000 0.562 284 I N 7.431 128.084 120.570 0.138 0.000 2.781 284 I HA 0.147 4.317 4.170 0.001 0.000 0.303 284 I C 0.227 176.480 176.117 0.227 0.000 1.161 284 I CA -0.250 61.130 61.300 0.133 0.000 1.341 284 I CB -0.971 37.085 38.000 0.092 0.000 1.585 284 I HN 0.462 nan 8.210 nan 0.000 0.567 285 L N 5.082 126.433 121.223 0.213 0.000 2.841 285 L HA -0.101 4.239 4.340 0.001 0.000 0.282 285 L C -0.950 176.090 176.870 0.284 0.000 1.130 285 L CA -0.303 54.723 54.840 0.309 0.000 0.996 285 L CB -0.116 42.084 42.059 0.235 0.000 1.364 285 L HN 0.192 nan 8.230 nan 0.000 0.466 286 P HA -0.009 nan 4.420 nan 0.000 0.229 286 P C -0.347 176.801 177.300 -0.254 0.000 1.160 286 P CA 1.023 64.207 63.100 0.139 0.000 0.777 286 P CB 0.281 31.965 31.700 -0.027 0.000 0.814 287 F N -1.000 118.952 119.950 0.003 0.000 2.561 287 F HA 0.425 4.952 4.527 0.001 0.000 0.313 287 F C 0.526 176.416 175.800 0.151 0.000 1.126 287 F CA -1.105 56.881 58.000 -0.023 0.000 0.918 287 F CB 2.083 40.952 39.000 -0.219 0.000 1.199 287 F HN -0.462 nan 8.300 nan 0.000 0.444 288 R N 2.317 122.972 120.500 0.257 0.000 2.407 288 R HA 0.800 5.141 4.340 0.001 0.000 0.303 288 R C -1.881 174.546 176.300 0.211 0.000 0.981 288 R CA -0.489 55.733 56.100 0.203 0.000 0.905 288 R CB 1.531 31.890 30.300 0.100 0.000 1.099 288 R HN 0.528 nan 8.270 nan 0.000 0.459 289 V N 6.847 126.875 119.914 0.189 0.000 2.347 289 V HA 0.335 4.455 4.120 0.001 0.000 0.280 289 V C -0.038 176.125 176.094 0.114 0.000 1.021 289 V CA -0.580 61.816 62.300 0.160 0.000 0.847 289 V CB 1.455 33.379 31.823 0.169 0.000 0.990 289 V HN 0.699 nan 8.190 nan 0.000 0.444 290 I N 7.959 128.593 120.570 0.107 0.000 2.310 290 I HA 0.329 4.499 4.170 0.001 0.000 0.287 290 I C -2.439 173.723 176.117 0.076 0.000 1.073 290 I CA -1.707 59.640 61.300 0.079 0.000 1.216 290 I CB 1.433 39.473 38.000 0.068 0.000 1.415 290 I HN 0.432 nan 8.210 nan 0.000 0.480 291 P HA 0.302 nan 4.420 nan 0.000 0.291 291 P C -0.621 176.712 177.300 0.054 0.000 1.378 291 P CA -0.279 62.861 63.100 0.066 0.000 0.853 291 P CB 0.668 32.405 31.700 0.062 0.000 1.002 292 L N 4.160 125.413 121.223 0.050 0.000 2.352 292 L HA 0.303 4.643 4.340 0.001 0.000 0.272 292 L C 1.054 177.951 176.870 0.046 0.000 1.109 292 L CA -0.736 54.129 54.840 0.041 0.000 0.952 292 L CB 0.681 42.759 42.059 0.031 0.000 1.314 292 L HN 0.174 nan 8.230 nan 0.000 0.427 293 V N 3.541 123.491 119.914 0.060 0.000 3.857 293 V HA 0.314 4.435 4.120 0.001 0.000 0.275 293 V C 0.286 176.411 176.094 0.052 0.000 0.992 293 V CA 0.015 62.359 62.300 0.075 0.000 0.998 293 V CB 1.306 33.199 31.823 0.116 0.000 1.234 293 V HN 0.956 nan 8.190 nan 0.000 0.438 294 R N 1.063 121.594 120.500 0.052 0.000 2.934 294 R HA 0.107 4.447 4.340 0.001 0.000 0.291 294 R C -1.159 175.153 176.300 0.020 0.000 0.773 294 R CA 0.079 56.197 56.100 0.030 0.000 0.894 294 R CB -0.516 29.794 30.300 0.016 0.000 1.464 294 R HN 0.752 nan 8.270 nan 0.000 0.363 295 E N 2.853 123.069 120.200 0.025 0.000 1.932 295 E HA 0.111 4.461 4.350 0.001 0.000 0.275 295 E C -0.353 176.242 176.600 -0.007 0.000 1.159 295 E CA -0.224 56.180 56.400 0.007 0.000 0.905 295 E CB 1.194 30.908 29.700 0.023 0.000 1.059 295 E HN 0.319 nan 8.360 nan 0.000 0.400 296 V N 5.045 124.947 119.914 -0.021 0.000 2.326 296 V HA 0.397 4.517 4.120 0.001 0.000 0.249 296 V C 0.530 176.606 176.094 -0.029 0.000 1.114 296 V CA 0.729 63.016 62.300 -0.022 0.000 1.028 296 V CB -0.913 30.894 31.823 -0.026 0.000 1.170 296 V HN 0.832 nan 8.190 nan 0.000 0.494 297 G N 6.667 115.453 108.800 -0.022 0.000 2.726 297 G HA2 -0.311 3.649 3.960 0.001 0.000 0.261 297 G HA3 -0.311 3.649 3.960 0.001 0.000 0.261 297 G C 0.441 175.319 174.900 -0.038 0.000 1.352 297 G CA 0.481 45.566 45.100 -0.025 0.000 0.906 297 G HN 0.804 nan 8.290 nan 0.000 0.566 298 R N -0.459 120.016 120.500 -0.040 0.000 2.297 298 R HA 0.099 4.439 4.340 0.001 0.000 0.197 298 R C 2.799 179.056 176.300 -0.071 0.000 0.943 298 R CA 1.095 57.161 56.100 -0.057 0.000 1.038 298 R CB -0.230 30.042 30.300 -0.046 0.000 0.957 298 R HN 0.698 nan 8.270 nan 0.000 0.484 299 T N 1.216 115.734 114.554 -0.060 0.000 2.542 299 T HA -0.154 4.197 4.350 0.001 0.000 0.257 299 T C 0.916 175.567 174.700 -0.081 0.000 1.111 299 T CA 1.201 63.264 62.100 -0.063 0.000 1.203 299 T CB 0.128 68.967 68.868 -0.049 0.000 0.866 299 T HN 0.299 nan 8.240 nan 0.000 0.399 300 K N -0.154 120.201 120.400 -0.075 0.000 2.354 300 K HA 0.682 5.002 4.320 0.001 0.000 0.238 300 K C -1.496 175.050 176.600 -0.090 0.000 1.068 300 K CA -1.160 55.075 56.287 -0.087 0.000 0.925 300 K CB 1.347 33.803 32.500 -0.073 0.000 1.286 300 K HN 0.343 nan 8.250 nan 0.000 0.500 301 L N 0.928 122.096 121.223 -0.091 0.000 2.661 301 L HA 0.222 4.562 4.340 0.001 0.000 0.263 301 L C -1.809 175.027 176.870 -0.057 0.000 0.956 301 L CA -0.136 54.654 54.840 -0.083 0.000 0.918 301 L CB 1.852 43.825 42.059 -0.143 0.000 1.280 301 L HN 0.830 nan 8.230 nan 0.000 0.416 302 E N 4.778 124.959 120.200 -0.031 0.000 2.055 302 E HA 0.557 4.907 4.350 0.001 0.000 0.274 302 E C -1.224 175.375 176.600 -0.002 0.000 0.949 302 E CA -0.834 55.552 56.400 -0.024 0.000 0.775 302 E CB 1.844 31.529 29.700 -0.025 0.000 1.097 302 E HN 0.353 nan 8.360 nan 0.000 0.404 303 V N 3.537 123.451 119.914 0.000 0.000 2.532 303 V HA 0.376 4.496 4.120 0.001 0.000 0.295 303 V C -0.063 176.029 176.094 -0.004 0.000 1.041 303 V CA -0.696 61.617 62.300 0.021 0.000 0.926 303 V CB 1.559 33.410 31.823 0.046 0.000 0.992 303 V HN 0.690 nan 8.190 nan 0.000 0.457 304 K N 3.065 123.469 120.400 0.007 0.000 2.397 304 K HA 0.792 5.113 4.320 0.001 0.000 0.253 304 K C -1.898 174.713 176.600 0.019 0.000 0.932 304 K CA -0.471 55.812 56.287 -0.008 0.000 0.795 304 K CB 2.155 34.653 32.500 -0.004 0.000 1.159 304 K HN 0.463 nan 8.250 nan 0.000 0.424 305 V N 4.042 123.964 119.914 0.014 0.000 2.638 305 V HA 0.423 4.544 4.120 0.001 0.000 0.306 305 V C -0.667 175.503 176.094 0.126 0.000 1.052 305 V CA -0.932 61.416 62.300 0.081 0.000 0.885 305 V CB 1.874 33.769 31.823 0.120 0.000 0.999 305 V HN 0.582 nan 8.190 nan 0.000 0.424 306 V N 5.480 125.484 119.914 0.150 0.000 2.732 306 V HA 0.604 4.724 4.120 0.001 0.000 0.310 306 V C -0.249 175.973 176.094 0.213 0.000 1.053 306 V CA -0.619 61.787 62.300 0.177 0.000 0.957 306 V CB 1.975 33.866 31.823 0.113 0.000 1.018 306 V HN 0.821 nan 8.190 nan 0.000 0.452 307 I N 0.566 121.266 120.570 0.217 0.000 2.468 307 I HA 0.601 4.772 4.170 0.001 0.000 0.285 307 I C -0.653 175.570 176.117 0.176 0.000 1.039 307 I CA -0.673 60.740 61.300 0.189 0.000 1.074 307 I CB 1.352 39.421 38.000 0.115 0.000 1.228 307 I HN 0.507 nan 8.210 nan 0.000 0.436 308 K N 5.371 125.861 120.400 0.151 0.000 2.253 308 K HA 0.379 4.699 4.320 0.001 0.000 0.277 308 K C 0.108 176.677 176.600 -0.052 0.000 1.053 308 K CA -0.327 55.984 56.287 0.039 0.000 0.892 308 K CB 1.097 33.601 32.500 0.007 0.000 1.102 308 K HN 0.880 nan 8.250 nan 0.000 0.469 309 S N 3.059 118.614 115.700 -0.241 0.000 2.565 309 S HA 0.219 4.689 4.470 0.001 0.000 0.274 309 S C -0.073 174.058 174.600 -0.781 0.000 1.309 309 S CA -0.626 57.091 58.200 -0.805 0.000 1.043 309 S CB 0.709 63.374 63.200 -0.892 0.000 0.939 309 S HN 0.778 nan 8.310 nan 0.000 0.504 310 N N 0.354 118.482 118.700 -0.954 0.000 2.577 310 N HA 0.233 4.973 4.740 0.001 0.000 0.285 310 N C -0.805 174.429 175.510 -0.460 0.000 1.658 310 N CA -0.742 51.962 53.050 -0.576 0.000 0.865 310 N CB -0.726 37.587 38.487 -0.289 0.000 1.419 310 N HN 0.566 nan 8.380 nan 0.000 0.495 311 F N -0.751 119.027 119.950 -0.286 0.000 2.362 311 F HA 0.676 5.203 4.527 0.001 0.000 0.340 311 F C 1.134 176.775 175.800 -0.265 0.000 1.088 311 F CA -1.633 56.157 58.000 -0.351 0.000 1.096 311 F CB 0.181 38.938 39.000 -0.406 0.000 1.486 311 F HN -0.271 nan 8.300 nan 0.000 0.500 312 K N 0.796 121.179 120.400 -0.027 0.000 2.380 312 K HA 0.156 4.476 4.320 0.001 0.000 0.267 312 K C -2.040 174.576 176.600 0.027 0.000 0.990 312 K CA -1.130 55.132 56.287 -0.042 0.000 0.946 312 K CB 0.275 32.739 32.500 -0.059 0.000 0.937 312 K HN 0.211 nan 8.250 nan 0.000 0.491 313 P HA 0.014 nan 4.420 nan 0.000 0.231 313 P C -0.211 177.115 177.300 0.043 0.000 1.168 313 P CA 0.685 63.781 63.100 -0.006 0.000 0.779 313 P CB 0.424 32.104 31.700 -0.034 0.000 0.844 314 S N -0.292 115.431 115.700 0.038 0.000 2.727 314 S HA 0.117 4.587 4.470 0.001 0.000 0.226 314 S C 0.505 175.144 174.600 0.064 0.000 0.963 314 S CA 0.362 58.586 58.200 0.040 0.000 0.950 314 S CB -1.060 62.153 63.200 0.022 0.000 0.779 314 S HN 0.038 nan 8.310 nan 0.000 0.532 315 L N -1.984 119.305 121.223 0.111 0.000 2.540 315 L HA 0.625 4.965 4.340 0.001 0.000 0.256 315 L C -0.997 175.967 176.870 0.158 0.000 1.001 315 L CA -0.887 54.020 54.840 0.112 0.000 0.843 315 L CB 0.798 42.911 42.059 0.089 0.000 1.436 315 L HN -0.176 nan 8.230 nan 0.000 0.410 316 L N 1.684 122.958 121.223 0.086 0.000 2.317 316 L HA 0.889 5.230 4.340 0.001 0.000 0.281 316 L C 0.299 177.179 176.870 0.015 0.000 1.024 316 L CA -0.782 54.114 54.840 0.095 0.000 0.810 316 L CB 1.857 43.955 42.059 0.064 0.000 1.240 316 L HN 1.013 nan 8.230 nan 0.000 0.427 317 A N 3.905 126.776 122.820 0.086 0.000 2.302 317 A HA 0.644 4.964 4.320 0.001 0.000 0.285 317 A C -0.466 177.165 177.584 0.078 0.000 1.105 317 A CA -0.302 51.772 52.037 0.062 0.000 0.816 317 A CB 1.098 20.276 19.000 0.296 0.000 1.067 317 A HN 0.800 nan 8.150 nan 0.000 0.489 318 Q N -0.279 119.547 119.800 0.045 0.000 2.544 318 Q HA 0.434 4.775 4.340 0.001 0.000 0.291 318 Q C -1.054 174.943 176.000 -0.004 0.000 1.068 318 Q CA -1.058 54.753 55.803 0.014 0.000 0.785 318 Q CB 1.873 30.609 28.738 -0.004 0.000 1.481 318 Q HN 0.732 nan 8.270 nan 0.000 0.430 319 K N 0.913 121.295 120.400 -0.029 0.000 3.278 319 K HA -0.197 4.123 4.320 0.001 0.000 0.270 319 K C -0.745 175.815 176.600 -0.067 0.000 0.955 319 K CA 0.319 56.577 56.287 -0.048 0.000 0.723 319 K CB -1.472 30.999 32.500 -0.048 0.000 1.382 319 K HN 0.437 nan 8.250 nan 0.000 0.461 320 I N 1.071 121.581 120.570 -0.100 0.000 2.428 320 I HA 0.128 4.298 4.170 0.001 0.000 0.289 320 I C 0.672 176.673 176.117 -0.194 0.000 1.019 320 I CA 0.052 61.248 61.300 -0.173 0.000 1.351 320 I CB 0.973 38.806 38.000 -0.278 0.000 1.412 320 I HN 0.145 nan 8.210 nan 0.000 0.513 321 E N 4.747 124.842 120.200 -0.176 0.000 2.314 321 E HA 0.590 4.940 4.350 0.001 0.000 0.272 321 E C -1.577 174.963 176.600 -0.099 0.000 0.884 321 E CA -0.677 55.651 56.400 -0.121 0.000 0.753 321 E CB 3.257 32.914 29.700 -0.071 0.000 1.213 321 E HN 0.225 nan 8.360 nan 0.000 0.432 322 V N 2.968 122.875 119.914 -0.013 0.000 2.524 322 V HA 0.323 4.444 4.120 0.001 0.000 0.297 322 V C -0.512 175.673 176.094 0.151 0.000 1.035 322 V CA -0.630 61.715 62.300 0.074 0.000 0.867 322 V CB 1.803 33.718 31.823 0.153 0.000 1.004 322 V HN 0.521 nan 8.190 nan 0.000 0.426 323 R N 4.819 125.385 120.500 0.110 0.000 2.346 323 R HA 0.541 4.881 4.340 0.001 0.000 0.309 323 R C -0.932 175.438 176.300 0.117 0.000 1.119 323 R CA -0.591 55.572 56.100 0.105 0.000 1.112 323 R CB 0.396 30.734 30.300 0.063 0.000 1.132 323 R HN 0.633 nan 8.270 nan 0.000 0.538 324 I N 6.923 127.580 120.570 0.146 0.000 2.452 324 I HA 0.152 4.323 4.170 0.001 0.000 0.287 324 I C -1.722 174.495 176.117 0.167 0.000 1.079 324 I CA -1.991 59.397 61.300 0.146 0.000 1.387 324 I CB 0.941 39.028 38.000 0.145 0.000 1.404 324 I HN 0.409 nan 8.210 nan 0.000 0.522 325 P HA 0.106 nan 4.420 nan 0.000 0.276 325 P C -0.514 177.023 177.300 0.395 0.000 1.235 325 P CA -0.332 62.900 63.100 0.221 0.000 0.772 325 P CB 0.497 32.267 31.700 0.117 0.000 0.871 326 T N 1.405 116.184 114.554 0.375 0.000 2.928 326 T HA 0.522 4.872 4.350 0.001 0.000 0.284 326 T C -2.497 172.422 174.700 0.365 0.000 1.008 326 T CA -2.557 59.750 62.100 0.345 0.000 1.057 326 T CB 0.431 69.486 68.868 0.312 0.000 1.018 326 T HN 0.142 nan 8.240 nan 0.000 0.493 327 P HA 0.142 nan 4.420 nan 0.000 0.272 327 P C 0.796 178.089 177.300 -0.012 0.000 1.254 327 P CA -0.623 62.288 63.100 -0.316 0.000 0.795 327 P CB 0.391 31.653 31.700 -0.730 0.000 1.022 328 L N 0.623 121.846 121.223 -0.001 0.000 2.270 328 L HA -0.007 4.334 4.340 0.001 0.000 0.210 328 L C 1.282 178.153 176.870 0.002 0.000 1.104 328 L CA 1.583 56.451 54.840 0.047 0.000 0.804 328 L CB -1.446 40.655 42.059 0.069 0.000 0.937 328 L HN 0.488 nan 8.230 nan 0.000 0.450 329 N N -0.234 118.431 118.700 -0.059 0.000 2.389 329 N HA -0.035 4.705 4.740 0.001 0.000 0.237 329 N C 0.065 175.524 175.510 -0.085 0.000 1.148 329 N CA -0.090 52.923 53.050 -0.063 0.000 0.854 329 N CB -0.685 37.758 38.487 -0.073 0.000 1.115 329 N HN 0.003 nan 8.380 nan 0.000 0.492 330 T N 0.256 114.768 114.554 -0.070 0.000 2.926 330 T HA 0.146 4.496 4.350 0.001 0.000 0.307 330 T C 1.258 175.909 174.700 -0.083 0.000 1.059 330 T CA 0.119 62.159 62.100 -0.100 0.000 1.122 330 T CB 1.179 69.995 68.868 -0.087 0.000 0.972 330 T HN 0.499 nan 8.240 nan 0.000 0.545 331 S N 0.333 115.963 115.700 -0.117 0.000 2.648 331 S HA 0.446 4.916 4.470 0.001 0.000 0.270 331 S C 0.481 175.011 174.600 -0.117 0.000 1.080 331 S CA 0.130 58.277 58.200 -0.089 0.000 1.159 331 S CB 0.614 63.772 63.200 -0.069 0.000 1.091 331 S HN 1.050 nan 8.310 nan 0.000 0.605 332 G N 0.446 109.145 108.800 -0.168 0.000 2.742 332 G HA2 0.595 4.556 3.960 0.001 0.000 0.296 332 G HA3 0.595 4.556 3.960 0.001 0.000 0.296 332 G C -1.966 172.792 174.900 -0.236 0.000 1.436 332 G CA -0.494 44.501 45.100 -0.175 0.000 0.928 332 G HN 0.598 nan 8.290 nan 0.000 0.520 333 V N 1.945 121.713 119.914 -0.244 0.000 2.777 333 V HA 0.723 4.844 4.120 0.001 0.000 0.306 333 V C -0.764 175.243 176.094 -0.146 0.000 1.112 333 V CA -0.779 61.373 62.300 -0.245 0.000 0.917 333 V CB 1.748 33.320 31.823 -0.417 0.000 1.018 333 V HN 1.058 nan 8.190 nan 0.000 0.426 334 Q N 4.112 123.844 119.800 -0.113 0.000 2.345 334 Q HA 0.849 5.189 4.340 0.001 0.000 0.275 334 Q C -1.560 174.389 176.000 -0.085 0.000 1.063 334 Q CA -0.654 55.099 55.803 -0.083 0.000 0.819 334 Q CB 2.794 31.491 28.738 -0.068 0.000 1.356 334 Q HN 0.829 nan 8.270 nan 0.000 0.418 335 V N -0.882 118.981 119.914 -0.084 0.000 3.164 335 V HA 0.829 4.950 4.120 0.001 0.000 0.313 335 V C -0.867 175.160 176.094 -0.111 0.000 1.188 335 V CA -0.994 61.237 62.300 -0.115 0.000 1.058 335 V CB 1.952 33.689 31.823 -0.143 0.000 1.110 335 V HN 0.783 nan 8.190 nan 0.000 0.453 336 I N 0.662 121.143 120.570 -0.148 0.000 2.649 336 I HA 0.375 4.545 4.170 0.001 0.000 0.275 336 I C -0.494 175.527 176.117 -0.160 0.000 1.180 336 I CA 0.213 61.442 61.300 -0.118 0.000 1.049 336 I CB 1.024 38.972 38.000 -0.087 0.000 1.234 336 I HN 0.676 nan 8.210 nan 0.000 0.506 337 C N 5.457 124.665 119.300 -0.153 0.000 2.514 337 C HA 0.382 4.842 4.460 0.001 0.000 0.392 337 C C 1.821 176.816 174.990 0.008 0.000 1.294 337 C CA -0.535 58.387 59.018 -0.161 0.000 1.957 337 C CB 0.514 28.202 27.740 -0.086 0.000 2.541 337 C HN 0.667 nan 8.230 nan 0.000 0.569 338 M N 2.107 121.758 119.600 0.084 0.000 2.113 338 M HA 0.100 4.580 4.480 0.001 0.000 0.252 338 M C 1.123 177.529 176.300 0.178 0.000 1.122 338 M CA 1.376 56.751 55.300 0.125 0.000 1.119 338 M CB -1.260 31.422 32.600 0.136 0.000 1.235 338 M HN 0.555 nan 8.290 nan 0.000 0.432 339 K N 0.296 120.849 120.400 0.256 0.000 2.138 339 K HA 0.409 4.729 4.320 0.001 0.000 0.251 339 K C 0.457 177.250 176.600 0.321 0.000 1.015 339 K CA 0.449 56.863 56.287 0.213 0.000 0.917 339 K CB 0.133 32.717 32.500 0.140 0.000 1.021 339 K HN 0.553 nan 8.250 nan 0.000 0.485 340 G N 1.153 110.075 108.800 0.204 0.000 2.752 340 G HA2 -0.294 3.666 3.960 0.001 0.000 0.234 340 G HA3 -0.294 3.666 3.960 0.001 0.000 0.234 340 G C -0.882 174.190 174.900 0.287 0.000 1.367 340 G CA -0.168 45.062 45.100 0.216 0.000 0.879 340 G HN 0.563 nan 8.290 nan 0.000 0.563 341 K N -0.794 119.771 120.400 0.275 0.000 2.469 341 K HA 0.748 5.068 4.320 0.001 0.000 0.254 341 K C -0.225 176.536 176.600 0.269 0.000 0.939 341 K CA -0.061 56.359 56.287 0.221 0.000 0.812 341 K CB 1.842 34.416 32.500 0.122 0.000 1.301 341 K HN 1.620 nan 8.250 nan 0.000 0.433 342 A N 2.829 125.755 122.820 0.178 0.000 2.401 342 A HA 0.709 5.030 4.320 0.001 0.000 0.310 342 A C -1.605 176.040 177.584 0.102 0.000 1.075 342 A CA -0.862 51.273 52.037 0.163 0.000 0.746 342 A CB 1.170 20.224 19.000 0.089 0.000 1.277 342 A HN 0.713 nan 8.150 nan 0.000 0.425 343 K N 0.762 121.228 120.400 0.111 0.000 2.426 343 K HA 0.558 4.878 4.320 0.001 0.000 0.251 343 K C -1.757 174.929 176.600 0.142 0.000 0.941 343 K CA -0.647 55.702 56.287 0.103 0.000 0.808 343 K CB 1.998 34.541 32.500 0.071 0.000 1.265 343 K HN 0.592 nan 8.250 nan 0.000 0.432 344 Y N 1.622 121.934 120.300 0.021 0.000 2.323 344 Y HA 0.301 4.851 4.550 0.001 0.000 0.331 344 Y C -0.900 175.013 175.900 0.022 0.000 1.092 344 Y CA -0.368 57.744 58.100 0.021 0.000 1.150 344 Y CB 1.432 39.898 38.460 0.010 0.000 1.200 344 Y HN 0.577 nan 8.280 nan 0.000 0.472 345 K N 5.688 125.684 120.400 -0.673 0.000 2.592 345 K HA 0.452 4.772 4.320 0.001 0.000 0.212 345 K C 0.310 176.478 176.600 -0.719 0.000 1.013 345 K CA -0.138 55.844 56.287 -0.508 0.000 1.034 345 K CB 1.145 33.507 32.500 -0.232 0.000 1.292 345 K HN 0.829 nan 8.250 nan 0.000 0.521 346 A N 1.171 123.511 122.820 -0.800 0.000 2.019 346 A HA -0.152 4.168 4.320 0.001 0.000 0.219 346 A C 1.813 179.287 177.584 -0.183 0.000 1.164 346 A CA 1.635 53.432 52.037 -0.399 0.000 0.644 346 A CB -0.317 18.656 19.000 -0.045 0.000 0.805 346 A HN 0.607 nan 8.150 nan 0.000 0.449 347 S N 0.358 115.958 115.700 -0.167 0.000 2.434 347 S HA -0.238 4.233 4.470 0.001 0.000 0.243 347 S C 1.265 175.815 174.600 -0.083 0.000 1.045 347 S CA 1.746 59.888 58.200 -0.097 0.000 1.019 347 S CB -0.296 62.851 63.200 -0.089 0.000 0.811 347 S HN 0.967 nan 8.310 nan 0.000 0.485 348 E N -0.609 119.522 120.200 -0.114 0.000 2.933 348 E HA 0.139 4.490 4.350 0.001 0.000 0.175 348 E C -0.679 175.885 176.600 -0.060 0.000 0.932 348 E CA -0.477 55.882 56.400 -0.069 0.000 1.340 348 E CB -0.563 29.103 29.700 -0.057 0.000 1.025 348 E HN 0.148 nan 8.360 nan 0.000 0.461 349 N N 0.887 119.533 118.700 -0.091 0.000 2.641 349 N HA -0.183 4.557 4.740 0.001 0.000 0.267 349 N C -1.021 174.521 175.510 0.054 0.000 1.087 349 N CA 1.381 54.430 53.050 -0.001 0.000 0.731 349 N CB -0.923 37.611 38.487 0.078 0.000 0.886 349 N HN 0.705 nan 8.380 nan 0.000 0.547 350 A N 0.464 123.279 122.820 -0.009 0.000 2.586 350 A HA 0.448 4.768 4.320 0.001 0.000 0.298 350 A C -0.345 177.312 177.584 0.122 0.000 1.013 350 A CA -0.738 51.371 52.037 0.119 0.000 0.707 350 A CB 0.669 19.721 19.000 0.087 0.000 1.276 350 A HN 0.178 nan 8.150 nan 0.000 0.414 351 I N 1.122 121.834 120.570 0.236 0.000 2.529 351 I HA 0.351 4.521 4.170 0.001 0.000 0.284 351 I C -0.344 175.865 176.117 0.152 0.000 1.082 351 I CA -0.329 61.100 61.300 0.215 0.000 1.406 351 I CB 1.314 39.422 38.000 0.180 0.000 1.405 351 I HN 0.316 nan 8.210 nan 0.000 0.548 352 V N 6.155 126.155 119.914 0.143 0.000 2.305 352 V HA 0.170 4.290 4.120 0.001 0.000 0.275 352 V C -0.598 175.630 176.094 0.224 0.000 1.020 352 V CA -0.546 61.840 62.300 0.144 0.000 0.811 352 V CB 0.899 32.769 31.823 0.078 0.000 1.031 352 V HN 0.601 nan 8.190 nan 0.000 0.439 353 W N 5.757 127.070 121.300 0.021 0.000 2.315 353 W HA 0.566 5.226 4.660 0.000 0.000 0.316 353 W C -0.160 176.359 176.519 0.000 0.000 1.211 353 W CA -1.393 55.961 57.345 0.015 0.000 1.201 353 W CB 0.962 30.432 29.460 0.017 0.000 1.184 353 W HN 0.370 nan 8.180 nan 0.000 0.544 354 K N 7.742 128.203 120.400 0.102 0.000 2.507 354 K HA 0.418 4.738 4.320 0.001 0.000 0.252 354 K C -0.748 175.719 176.600 -0.221 0.000 0.943 354 K CA -0.782 55.439 56.287 -0.110 0.000 0.808 354 K CB 1.908 34.402 32.500 -0.011 0.000 1.142 354 K HN 0.247 nan 8.250 nan 0.000 0.426 355 I N 2.624 122.980 120.570 -0.355 0.000 2.412 355 I HA 0.184 4.354 4.170 0.001 0.000 0.296 355 I C 1.085 177.120 176.117 -0.136 0.000 0.987 355 I CA -0.686 60.454 61.300 -0.266 0.000 1.180 355 I CB 1.733 39.507 38.000 -0.378 0.000 1.340 355 I HN 0.531 nan 8.210 nan 0.000 0.455 356 K N 5.269 125.629 120.400 -0.067 0.000 2.186 356 K HA 0.065 4.385 4.320 0.001 0.000 0.202 356 K C 0.209 176.796 176.600 -0.022 0.000 1.052 356 K CA 1.210 57.476 56.287 -0.035 0.000 0.965 356 K CB 0.369 32.862 32.500 -0.011 0.000 0.746 356 K HN 0.793 nan 8.250 nan 0.000 0.457 357 R N -0.829 119.663 120.500 -0.013 0.000 2.728 357 R HA 0.339 4.679 4.340 0.001 0.000 0.259 357 R C -1.417 174.908 176.300 0.041 0.000 1.057 357 R CA -0.793 55.320 56.100 0.021 0.000 0.908 357 R CB 0.374 30.690 30.300 0.027 0.000 1.259 357 R HN 0.080 nan 8.270 nan 0.000 0.472 358 M N 0.706 120.364 119.600 0.096 0.000 2.414 358 M HA 0.759 5.239 4.480 0.001 0.000 0.287 358 M C -1.380 175.020 176.300 0.168 0.000 1.181 358 M CA -0.708 54.658 55.300 0.110 0.000 0.933 358 M CB 2.454 35.115 32.600 0.101 0.000 1.732 358 M HN 0.814 nan 8.290 nan 0.000 0.486 359 A N 1.748 124.635 122.820 0.111 0.000 2.267 359 A HA 0.809 5.129 4.320 0.001 0.000 0.271 359 A C 0.537 178.155 177.584 0.057 0.000 1.131 359 A CA -0.064 52.052 52.037 0.132 0.000 0.818 359 A CB -0.206 18.833 19.000 0.066 0.000 1.118 359 A HN 1.188 nan 8.150 nan 0.000 0.501 360 G N -1.267 107.561 108.800 0.047 0.000 2.442 360 G HA2 0.457 4.417 3.960 0.001 0.000 0.249 360 G HA3 0.457 4.417 3.960 0.001 0.000 0.249 360 G C 0.451 175.149 174.900 -0.337 0.000 1.263 360 G CA 0.091 44.968 45.100 -0.371 0.000 0.846 360 G HN 0.945 nan 8.290 nan 0.000 0.555 361 M N -0.799 118.507 119.600 -0.490 0.000 2.899 361 M HA -0.137 4.343 4.480 0.001 0.000 0.195 361 M C 0.486 176.672 176.300 -0.190 0.000 0.603 361 M CA 1.214 56.337 55.300 -0.296 0.000 0.712 361 M CB -2.057 30.422 32.600 -0.201 0.000 2.569 361 M HN 0.666 nan 8.290 nan 0.000 0.406 362 K N 0.466 120.756 120.400 -0.184 0.000 2.267 362 K HA 0.652 4.973 4.320 0.001 0.000 0.236 362 K C 0.127 176.683 176.600 -0.074 0.000 1.030 362 K CA -0.414 55.819 56.287 -0.091 0.000 0.930 362 K CB 1.533 34.006 32.500 -0.046 0.000 1.182 362 K HN 0.247 nan 8.250 nan 0.000 0.474 363 E N -0.584 119.610 120.200 -0.011 0.000 2.458 363 E HA 0.407 4.757 4.350 0.001 0.000 0.278 363 E C -1.560 175.087 176.600 0.078 0.000 1.004 363 E CA -0.867 55.552 56.400 0.032 0.000 0.823 363 E CB 2.336 32.053 29.700 0.029 0.000 1.396 363 E HN 0.339 nan 8.360 nan 0.000 0.463 364 S N -0.109 115.672 115.700 0.135 0.000 2.588 364 S HA 0.348 4.818 4.470 0.001 0.000 0.269 364 S C -1.881 172.914 174.600 0.325 0.000 1.157 364 S CA -0.700 57.630 58.200 0.216 0.000 0.824 364 S CB 2.004 65.349 63.200 0.241 0.000 1.126 364 S HN 0.476 nan 8.310 nan 0.000 0.464 365 Q N 1.165 121.161 119.800 0.327 0.000 2.456 365 Q HA 0.827 5.168 4.340 0.001 0.000 0.283 365 Q C -1.877 174.077 176.000 -0.077 0.000 1.084 365 Q CA -0.703 55.199 55.803 0.165 0.000 0.801 365 Q CB 2.145 30.926 28.738 0.073 0.000 1.434 365 Q HN 0.772 nan 8.270 nan 0.000 0.419 366 I N 0.763 121.161 120.570 -0.286 0.000 2.841 366 I HA 0.502 4.672 4.170 0.001 0.000 0.298 366 I C -1.898 174.043 176.117 -0.295 0.000 1.304 366 I CA -0.354 60.617 61.300 -0.549 0.000 1.019 366 I CB 2.516 39.742 38.000 -1.289 0.000 1.282 366 I HN 0.692 nan 8.210 nan 0.000 0.432 367 S N 5.856 121.412 115.700 -0.240 0.000 2.736 367 S HA 0.806 5.276 4.470 0.001 0.000 0.285 367 S C -0.680 173.847 174.600 -0.122 0.000 1.163 367 S CA -0.582 57.536 58.200 -0.137 0.000 1.025 367 S CB 1.568 64.712 63.200 -0.093 0.000 1.030 367 S HN 0.825 nan 8.310 nan 0.000 0.486 368 A N 2.617 125.380 122.820 -0.095 0.000 2.325 368 A HA 0.795 5.115 4.320 0.001 0.000 0.333 368 A C -0.261 177.283 177.584 -0.067 0.000 1.155 368 A CA -0.691 51.296 52.037 -0.084 0.000 0.814 368 A CB 0.829 19.789 19.000 -0.067 0.000 1.206 368 A HN 0.729 nan 8.150 nan 0.000 0.482 369 E N 0.963 121.118 120.200 -0.075 0.000 2.199 369 E HA 0.536 4.887 4.350 0.001 0.000 0.269 369 E C -1.362 175.180 176.600 -0.097 0.000 0.899 369 E CA -0.379 55.977 56.400 -0.075 0.000 0.772 369 E CB 1.987 31.645 29.700 -0.068 0.000 1.155 369 E HN 0.554 nan 8.360 nan 0.000 0.408 370 I N 2.775 123.282 120.570 -0.105 0.000 2.563 370 I HA 0.155 4.325 4.170 0.001 0.000 0.276 370 I C -0.472 175.560 176.117 -0.142 0.000 1.074 370 I CA -0.642 60.574 61.300 -0.139 0.000 1.124 370 I CB 1.332 39.248 38.000 -0.141 0.000 1.225 370 I HN 0.305 nan 8.210 nan 0.000 0.482 371 E N 5.495 125.613 120.200 -0.136 0.000 2.414 371 E HA 0.288 4.639 4.350 0.001 0.000 0.263 371 E C -0.868 175.654 176.600 -0.130 0.000 1.000 371 E CA 0.551 56.880 56.400 -0.118 0.000 0.914 371 E CB 0.680 30.319 29.700 -0.102 0.000 0.948 371 E HN 0.411 nan 8.360 nan 0.000 0.444 372 L N 4.263 125.416 121.223 -0.117 0.000 2.376 372 L HA 0.336 4.676 4.340 0.001 0.000 0.275 372 L C -0.382 176.433 176.870 -0.091 0.000 0.987 372 L CA -0.879 53.888 54.840 -0.122 0.000 0.828 372 L CB 1.029 42.997 42.059 -0.152 0.000 1.249 372 L HN 0.379 nan 8.230 nan 0.000 0.409 373 L N 4.846 126.022 121.223 -0.078 0.000 2.559 373 L HA -0.057 4.283 4.340 0.001 0.000 0.282 373 L C -1.101 175.736 176.870 -0.055 0.000 1.232 373 L CA -0.966 53.840 54.840 -0.056 0.000 0.885 373 L CB 0.182 42.215 42.059 -0.044 0.000 1.131 373 L HN 0.413 nan 8.230 nan 0.000 0.498 374 P HA -0.203 nan 4.420 nan 0.000 0.216 374 P C 0.466 177.743 177.300 -0.038 0.000 1.167 374 P CA 1.266 64.343 63.100 -0.039 0.000 0.914 374 P CB 0.021 31.703 31.700 -0.030 0.000 0.793 375 T N -3.195 111.341 114.554 -0.031 0.000 0.541 375 T HA -0.195 4.155 4.350 0.001 0.000 0.774 375 T C 0.900 175.588 174.700 -0.019 0.000 0.992 375 T CA 0.636 62.721 62.100 -0.025 0.000 4.077 375 T CB -0.964 67.885 68.868 -0.031 0.000 2.303 375 T HN 0.124 nan 8.240 nan 0.000 0.398 376 N N 1.923 120.616 118.700 -0.013 0.000 2.402 376 N HA 0.145 4.885 4.740 0.001 0.000 0.174 376 N C 0.674 176.180 175.510 -0.007 0.000 1.027 376 N CA 2.008 55.053 53.050 -0.009 0.000 0.891 376 N CB 0.108 38.592 38.487 -0.005 0.000 1.016 376 N HN 0.879 nan 8.380 nan 0.000 0.439 377 D N -2.885 117.512 120.400 -0.005 0.000 5.300 377 D HA -0.051 4.590 4.640 0.001 0.000 0.374 377 D C -0.455 175.849 176.300 0.007 0.000 1.838 377 D CA -0.244 53.756 54.000 0.000 0.000 1.058 377 D CB 0.014 40.817 40.800 0.005 0.000 1.481 377 D HN -0.183 nan 8.370 nan 0.000 0.678 378 K N -0.244 120.165 120.400 0.016 0.000 3.572 378 K HA -0.249 4.071 4.320 0.001 0.000 0.306 378 K C 1.283 177.906 176.600 0.038 0.000 1.286 378 K CA 1.879 58.180 56.287 0.024 0.000 1.010 378 K CB -1.561 30.951 32.500 0.019 0.000 1.268 378 K HN 0.618 nan 8.250 nan 0.000 0.438 379 K N 1.146 121.569 120.400 0.039 0.000 1.973 379 K HA -0.163 4.157 4.320 0.001 0.000 0.212 379 K C 1.202 177.872 176.600 0.117 0.000 1.047 379 K CA 2.478 58.804 56.287 0.065 0.000 0.937 379 K CB 0.007 32.526 32.500 0.032 0.000 0.721 379 K HN 0.243 nan 8.250 nan 0.000 0.440 380 K N -3.402 117.066 120.400 0.114 0.000 3.528 380 K HA -0.337 3.983 4.320 0.001 0.000 0.287 380 K C 0.635 177.369 176.600 0.222 0.000 0.947 380 K CA 1.525 57.889 56.287 0.129 0.000 1.184 380 K CB -1.363 31.189 32.500 0.086 0.000 1.474 380 K HN 0.506 nan 8.250 nan 0.000 0.435 381 W N -1.332 119.975 121.300 0.010 0.000 1.356 381 W HA -0.497 4.163 4.660 0.000 0.000 0.279 381 W C 1.343 177.870 176.519 0.013 0.000 1.564 381 W CA 4.234 61.587 57.345 0.013 0.000 1.996 381 W CB -1.816 27.652 29.460 0.013 0.000 1.218 381 W HN 1.027 nan 8.180 nan 0.000 0.465 382 A N 0.105 122.933 122.820 0.014 0.000 3.132 382 A HA -0.331 3.989 4.320 0.001 0.000 0.266 382 A C 0.754 178.118 177.584 -0.367 0.000 1.216 382 A CA 2.958 54.916 52.037 -0.131 0.000 0.985 382 A CB -2.582 16.373 19.000 -0.076 0.000 1.102 382 A HN 1.415 nan 8.150 nan 0.000 0.833 383 R N -1.346 118.660 120.500 -0.824 0.000 3.599 383 R HA -0.090 4.251 4.340 0.001 0.000 0.144 383 R C -1.739 174.173 176.300 -0.647 0.000 0.500 383 R CA 0.522 55.818 56.100 -1.340 0.000 0.719 383 R CB -1.521 27.923 30.300 -1.426 0.000 1.491 383 R HN 0.521 nan 8.270 nan 0.000 0.404 384 P HA 0.040 nan 4.420 nan 0.000 0.271 384 P C -2.266 174.914 177.300 -0.200 0.000 1.228 384 P CA -0.918 62.034 63.100 -0.247 0.000 0.797 384 P CB -0.033 31.569 31.700 -0.163 0.000 0.914 385 P HA 0.281 nan 4.420 nan 0.000 0.276 385 P C -0.208 177.078 177.300 -0.025 0.000 1.261 385 P CA -0.251 62.809 63.100 -0.066 0.000 0.800 385 P CB 0.329 32.005 31.700 -0.039 0.000 1.066 386 I N 0.569 121.148 120.570 0.014 0.000 2.308 386 I HA 0.094 4.264 4.170 0.001 0.000 0.293 386 I C 0.476 176.638 176.117 0.075 0.000 1.078 386 I CA -0.088 61.246 61.300 0.057 0.000 1.292 386 I CB -0.027 38.025 38.000 0.086 0.000 1.423 386 I HN 0.267 nan 8.210 nan 0.000 0.493 387 S N 7.099 122.839 115.700 0.066 0.000 2.562 387 S HA 0.651 5.121 4.470 0.001 0.000 0.275 387 S C -0.289 174.362 174.600 0.085 0.000 1.281 387 S CA -0.877 57.369 58.200 0.076 0.000 1.045 387 S CB 1.908 65.132 63.200 0.040 0.000 0.962 387 S HN 0.505 nan 8.310 nan 0.000 0.503 388 M N 2.172 121.843 119.600 0.119 0.000 2.598 388 M HA 0.426 4.907 4.480 0.001 0.000 0.317 388 M C -1.146 175.126 176.300 -0.047 0.000 1.179 388 M CA -0.544 54.792 55.300 0.061 0.000 0.936 388 M CB 1.965 34.644 32.600 0.132 0.000 1.713 388 M HN 0.780 nan 8.290 nan 0.000 0.460 389 N N 1.931 120.562 118.700 -0.115 0.000 2.500 389 N HA 0.656 5.396 4.740 0.001 0.000 0.291 389 N C -1.627 173.767 175.510 -0.193 0.000 1.092 389 N CA -0.443 52.465 53.050 -0.237 0.000 0.890 389 N CB 1.779 40.173 38.487 -0.155 0.000 1.466 389 N HN 0.497 nan 8.380 nan 0.000 0.507 390 F N -0.760 119.057 119.950 -0.223 0.000 2.831 390 F HA 0.699 5.226 4.527 0.001 0.000 0.318 390 F C -1.277 174.422 175.800 -0.168 0.000 1.174 390 F CA -0.961 56.907 58.000 -0.221 0.000 0.918 390 F CB 1.585 40.406 39.000 -0.299 0.000 1.364 390 F HN 0.202 nan 8.300 nan 0.000 0.475 391 E N 0.848 121.207 120.200 0.265 0.000 2.335 391 E HA 0.670 5.020 4.350 0.001 0.000 0.280 391 E C -2.025 174.581 176.600 0.010 0.000 0.918 391 E CA -0.986 55.456 56.400 0.070 0.000 0.765 391 E CB 3.034 32.715 29.700 -0.032 0.000 1.218 391 E HN 0.914 nan 8.360 nan 0.000 0.425 392 V N 0.710 120.534 119.914 -0.150 0.000 2.932 392 V HA 0.504 4.624 4.120 0.001 0.000 0.307 392 V C -2.672 173.195 176.094 -0.378 0.000 1.147 392 V CA -2.094 59.970 62.300 -0.393 0.000 0.951 392 V CB 1.626 32.917 31.823 -0.886 0.000 1.031 392 V HN 0.563 nan 8.190 nan 0.000 0.426 393 P HA 0.229 nan 4.420 nan 0.000 0.269 393 P C -0.668 176.652 177.300 0.032 0.000 1.461 393 P CA 0.601 63.679 63.100 -0.035 0.000 0.809 393 P CB -0.755 30.958 31.700 0.021 0.000 1.503 394 F N -3.573 116.307 119.950 -0.116 0.000 2.789 394 F HA 0.804 5.331 4.527 0.001 0.000 0.319 394 F C -1.494 174.264 175.800 -0.070 0.000 1.168 394 F CA -2.293 55.565 58.000 -0.235 0.000 0.934 394 F CB 0.641 39.480 39.000 -0.269 0.000 1.375 394 F HN -0.306 nan 8.300 nan 0.000 0.480 395 A N 1.467 124.430 122.820 0.238 0.000 2.256 395 A HA 0.664 4.984 4.320 0.001 0.000 0.317 395 A C -2.318 175.476 177.584 0.349 0.000 1.318 395 A CA -1.789 50.397 52.037 0.247 0.000 0.894 395 A CB 0.339 19.521 19.000 0.304 0.000 1.165 395 A HN 0.570 nan 8.150 nan 0.000 0.525 396 P HA -0.204 nan 4.420 nan 0.000 0.224 396 P C 1.598 179.043 177.300 0.240 0.000 1.142 396 P CA 1.965 65.261 63.100 0.326 0.000 0.778 396 P CB 0.195 32.043 31.700 0.247 0.000 0.764 397 S N -2.132 113.707 115.700 0.232 0.000 2.428 397 S HA 0.097 4.568 4.470 0.001 0.000 0.230 397 S C 1.828 176.519 174.600 0.150 0.000 1.014 397 S CA 0.980 59.305 58.200 0.208 0.000 0.957 397 S CB -1.143 62.221 63.200 0.273 0.000 0.784 397 S HN 0.277 nan 8.310 nan 0.000 0.499 398 G N 0.300 109.191 108.800 0.150 0.000 2.176 398 G HA2 -0.206 3.754 3.960 0.001 0.000 0.232 398 G HA3 -0.206 3.754 3.960 0.001 0.000 0.232 398 G C -0.091 174.857 174.900 0.081 0.000 0.986 398 G CA 0.029 45.181 45.100 0.088 0.000 0.643 398 G HN 0.635 nan 8.290 nan 0.000 0.522 399 L N 0.697 121.994 121.223 0.123 0.000 2.499 399 L HA 0.644 4.984 4.340 0.001 0.000 0.281 399 L C 0.353 177.324 176.870 0.168 0.000 1.234 399 L CA 0.732 55.651 54.840 0.132 0.000 0.839 399 L CB 0.532 42.694 42.059 0.171 0.000 1.104 399 L HN 0.247 nan 8.230 nan 0.000 0.500 400 K N 2.519 123.025 120.400 0.176 0.000 2.565 400 K HA 0.387 4.708 4.320 0.001 0.000 0.251 400 K C -1.531 175.203 176.600 0.222 0.000 0.956 400 K CA -0.650 55.769 56.287 0.220 0.000 0.809 400 K CB 1.983 34.534 32.500 0.084 0.000 1.267 400 K HN 0.301 nan 8.250 nan 0.000 0.438 401 V N 5.242 125.371 119.914 0.357 0.000 2.397 401 V HA 0.081 4.201 4.120 0.001 0.000 0.262 401 V C 1.135 177.312 176.094 0.140 0.000 1.047 401 V CA 0.048 62.493 62.300 0.242 0.000 1.003 401 V CB 0.547 32.547 31.823 0.295 0.000 1.037 401 V HN 0.640 nan 8.190 nan 0.000 0.480 402 R N 3.800 124.276 120.500 -0.040 0.000 2.173 402 R HA 0.142 4.482 4.340 0.001 0.000 0.208 402 R C -0.087 176.263 176.300 0.083 0.000 1.035 402 R CA 0.656 56.742 56.100 -0.023 0.000 1.004 402 R CB 0.215 30.451 30.300 -0.107 0.000 0.917 402 R HN 0.830 nan 8.270 nan 0.000 0.462 403 Y N -3.000 117.358 120.300 0.097 0.000 2.717 403 Y HA 0.480 5.030 4.550 0.001 0.000 0.345 403 Y C -1.973 174.055 175.900 0.214 0.000 1.187 403 Y CA -2.360 55.815 58.100 0.125 0.000 1.128 403 Y CB 0.475 38.983 38.460 0.080 0.000 1.360 403 Y HN -0.209 nan 8.280 nan 0.000 0.467 404 L N 2.687 124.229 121.223 0.533 0.000 2.568 404 L HA 0.573 4.913 4.340 0.001 0.000 0.262 404 L C -1.489 175.562 176.870 0.302 0.000 0.980 404 L CA -0.895 54.236 54.840 0.485 0.000 0.882 404 L CB 1.625 43.920 42.059 0.393 0.000 1.198 404 L HN 0.820 nan 8.230 nan 0.000 0.425 405 K N 3.889 124.450 120.400 0.268 0.000 2.211 405 K HA 0.707 5.027 4.320 0.001 0.000 0.275 405 K C -1.339 175.307 176.600 0.077 0.000 1.024 405 K CA -0.641 55.708 56.287 0.103 0.000 0.887 405 K CB 1.520 34.024 32.500 0.007 0.000 1.084 405 K HN 0.522 nan 8.250 nan 0.000 0.463 406 V N 5.640 125.582 119.914 0.047 0.000 2.394 406 V HA 0.364 4.484 4.120 0.001 0.000 0.282 406 V C -0.829 175.283 176.094 0.032 0.000 1.031 406 V CA -0.636 61.699 62.300 0.059 0.000 0.881 406 V CB 0.824 32.713 31.823 0.109 0.000 0.982 406 V HN 0.617 nan 8.190 nan 0.000 0.451 407 F N 4.906 124.792 119.950 -0.107 0.000 2.507 407 F HA 0.722 5.249 4.527 0.001 0.000 0.328 407 F C -0.344 175.346 175.800 -0.184 0.000 1.136 407 F CA -1.189 56.719 58.000 -0.153 0.000 0.930 407 F CB 1.765 40.694 39.000 -0.118 0.000 1.166 407 F HN 0.584 nan 8.300 nan 0.000 0.436 408 E N 8.140 128.433 120.200 0.155 0.000 2.302 408 E HA 0.502 4.853 4.350 0.001 0.000 0.263 408 E C -2.765 173.828 176.600 -0.011 0.000 0.897 408 E CA -1.974 54.407 56.400 -0.031 0.000 0.809 408 E CB 2.060 31.509 29.700 -0.418 0.000 1.270 408 E HN 0.251 nan 8.360 nan 0.000 0.410 409 P HA 0.126 nan 4.420 nan 0.000 0.224 409 P C 0.424 177.752 177.300 0.046 0.000 1.159 409 P CA 0.444 63.636 63.100 0.155 0.000 0.824 409 P CB 0.516 32.295 31.700 0.131 0.000 0.833 410 K N 0.290 120.706 120.400 0.028 0.000 1.991 410 K HA 0.055 4.375 4.320 0.001 0.000 0.207 410 K C 1.967 178.584 176.600 0.028 0.000 1.045 410 K CA 1.286 57.591 56.287 0.030 0.000 0.937 410 K CB -1.250 31.275 32.500 0.041 0.000 0.720 410 K HN 0.085 nan 8.250 nan 0.000 0.438 411 L N 1.758 123.001 121.223 0.034 0.000 2.492 411 L HA 0.024 4.364 4.340 0.001 0.000 0.223 411 L C -0.132 176.748 176.870 0.018 0.000 1.132 411 L CA 0.070 54.960 54.840 0.083 0.000 0.850 411 L CB -1.028 41.182 42.059 0.252 0.000 0.966 411 L HN 0.408 nan 8.230 nan 0.000 0.454 412 N N 0.435 119.067 118.700 -0.114 0.000 2.696 412 N HA -0.302 4.439 4.740 0.001 0.000 0.254 412 N C -0.350 175.060 175.510 -0.166 0.000 0.988 412 N CA 0.970 53.907 53.050 -0.188 0.000 0.775 412 N CB -2.458 35.966 38.487 -0.105 0.000 0.933 412 N HN 0.585 nan 8.380 nan 0.000 0.539 413 Y N -2.794 117.487 120.300 -0.032 0.000 2.379 413 Y HA 0.480 5.031 4.550 0.001 0.000 0.337 413 Y C 1.128 176.976 175.900 -0.085 0.000 1.238 413 Y CA -1.213 56.862 58.100 -0.040 0.000 1.405 413 Y CB 0.295 38.749 38.460 -0.011 0.000 1.310 413 Y HN 0.150 nan 8.280 nan 0.000 0.569 414 S N 1.255 117.015 115.700 0.100 0.000 2.516 414 S HA -0.056 4.414 4.470 0.001 0.000 0.282 414 S C 1.069 175.667 174.600 -0.004 0.000 1.286 414 S CA -0.148 58.036 58.200 -0.026 0.000 1.066 414 S CB -0.078 63.125 63.200 0.005 0.000 0.884 414 S HN 0.907 nan 8.310 nan 0.000 0.491 415 D N 3.262 123.563 120.400 -0.166 0.000 2.239 415 D HA -0.208 4.432 4.640 0.001 0.000 0.202 415 D C 1.244 177.528 176.300 -0.027 0.000 0.993 415 D CA 1.780 55.704 54.000 -0.126 0.000 0.874 415 D CB -0.022 40.624 40.800 -0.257 0.000 0.922 415 D HN 0.735 nan 8.370 nan 0.000 0.464 416 H N -0.556 118.497 119.070 -0.028 0.000 2.529 416 H HA 0.082 4.638 4.556 0.001 0.000 0.277 416 H C 0.801 176.104 175.328 -0.042 0.000 0.999 416 H CA 0.925 56.950 56.048 -0.038 0.000 1.256 416 H CB 0.128 29.866 29.762 -0.041 0.000 1.402 416 H HN 0.284 nan 8.280 nan 0.000 0.566 417 D N 0.494 120.949 120.400 0.092 0.000 2.342 417 D HA 0.052 4.693 4.640 0.001 0.000 0.221 417 D C 0.039 176.320 176.300 -0.032 0.000 1.101 417 D CA 0.095 54.111 54.000 0.025 0.000 0.837 417 D CB 0.838 41.661 40.800 0.039 0.000 0.938 417 D HN 0.013 nan 8.370 nan 0.000 0.508 418 V N 2.774 122.675 119.914 -0.022 0.000 2.406 418 V HA 0.099 4.220 4.120 0.001 0.000 0.272 418 V C 0.525 176.495 176.094 -0.206 0.000 1.043 418 V CA -0.762 61.484 62.300 -0.090 0.000 0.915 418 V CB 1.289 33.106 31.823 -0.010 0.000 0.988 418 V HN -0.032 nan 8.190 nan 0.000 0.466 419 I N 5.325 125.698 120.570 -0.329 0.000 2.533 419 I HA 0.277 4.448 4.170 0.001 0.000 0.284 419 I C 0.406 176.058 176.117 -0.776 0.000 1.109 419 I CA 0.068 61.010 61.300 -0.596 0.000 1.412 419 I CB -0.240 37.344 38.000 -0.693 0.000 1.396 419 I HN 0.630 nan 8.210 nan 0.000 0.543 420 K N 6.876 126.794 120.400 -0.804 0.000 2.578 420 K HA 0.457 4.777 4.320 0.001 0.000 0.250 420 K C -1.615 174.670 176.600 -0.526 0.000 0.955 420 K CA -0.530 55.386 56.287 -0.618 0.000 0.825 420 K CB 1.916 34.262 32.500 -0.256 0.000 1.151 420 K HN 0.520 nan 8.250 nan 0.000 0.432 421 W N 1.409 122.593 121.300 -0.193 0.000 2.950 421 W HA 0.716 5.376 4.660 0.000 0.000 0.340 421 W C -0.880 175.587 176.519 -0.087 0.000 1.139 421 W CA -1.325 55.952 57.345 -0.113 0.000 1.188 421 W CB 0.616 30.016 29.460 -0.100 0.000 1.426 421 W HN 0.171 nan 8.180 nan 0.000 0.531 422 V N 2.714 122.742 119.914 0.190 0.000 2.851 422 V HA 0.826 4.946 4.120 0.001 0.000 0.307 422 V C -1.001 175.085 176.094 -0.014 0.000 1.129 422 V CA -1.235 61.082 62.300 0.028 0.000 0.932 422 V CB 1.836 33.620 31.823 -0.066 0.000 1.024 422 V HN 0.884 nan 8.190 nan 0.000 0.426 423 R N 4.494 124.940 120.500 -0.091 0.000 2.686 423 R HA 0.644 4.984 4.340 0.001 0.000 0.283 423 R C -2.030 174.193 176.300 -0.128 0.000 0.978 423 R CA -0.693 55.382 56.100 -0.043 0.000 0.897 423 R CB 1.738 32.043 30.300 0.009 0.000 1.192 423 R HN 0.665 nan 8.270 nan 0.000 0.457 424 Y N 2.294 122.612 120.300 0.030 0.000 2.376 424 Y HA 0.493 5.044 4.550 0.001 0.000 0.325 424 Y C 0.318 176.192 175.900 -0.042 0.000 1.199 424 Y CA -1.228 56.879 58.100 0.013 0.000 1.206 424 Y CB 1.300 39.789 38.460 0.049 0.000 1.229 424 Y HN 0.375 nan 8.280 nan 0.000 0.480 425 I N 2.277 122.894 120.570 0.078 0.000 2.649 425 I HA 0.207 4.377 4.170 0.001 0.000 0.275 425 I C 0.128 176.208 176.117 -0.061 0.000 1.153 425 I CA -0.682 60.605 61.300 -0.022 0.000 1.069 425 I CB 0.963 38.937 38.000 -0.043 0.000 1.227 425 I HN 0.806 nan 8.210 nan 0.000 0.505 426 G N 5.829 114.552 108.800 -0.129 0.000 2.391 426 G HA2 0.544 4.504 3.960 0.001 0.000 0.305 426 G HA3 0.544 4.504 3.960 0.001 0.000 0.305 426 G C 0.131 174.957 174.900 -0.123 0.000 1.072 426 G CA -0.399 44.613 45.100 -0.146 0.000 1.016 426 G HN 0.407 nan 8.290 nan 0.000 0.418 427 R N 1.254 121.663 120.500 -0.152 0.000 2.643 427 R HA 0.533 4.873 4.340 0.001 0.000 0.272 427 R C 0.480 176.525 176.300 -0.425 0.000 0.995 427 R CA -0.615 55.328 56.100 -0.261 0.000 1.032 427 R CB 1.430 31.609 30.300 -0.201 0.000 1.126 427 R HN 0.571 nan 8.270 nan 0.000 0.505 428 S N 0.076 115.325 115.700 -0.752 0.000 2.489 428 S HA 0.343 4.813 4.470 0.001 0.000 0.277 428 S C 0.668 175.064 174.600 -0.341 0.000 1.230 428 S CA -0.553 57.149 58.200 -0.829 0.000 1.053 428 S CB 1.521 63.952 63.200 -1.281 0.000 0.955 428 S HN 0.723 nan 8.310 nan 0.000 0.488 429 G N 2.414 111.115 108.800 -0.165 0.000 3.107 429 G HA2 0.263 4.223 3.960 0.001 0.000 0.155 429 G HA3 0.263 4.223 3.960 0.001 0.000 0.155 429 G C 0.330 175.197 174.900 -0.055 0.000 1.875 429 G CA -0.240 44.803 45.100 -0.095 0.000 1.004 429 G HN 1.178 nan 8.290 nan 0.000 0.480 430 I N -1.276 119.285 120.570 -0.015 0.000 2.287 430 I HA 0.515 4.686 4.170 0.001 0.000 0.290 430 I C -1.374 174.773 176.117 0.050 0.000 1.069 430 I CA -0.716 60.590 61.300 0.010 0.000 1.237 430 I CB 0.769 38.770 38.000 0.002 0.000 1.418 430 I HN 0.288 nan 8.210 nan 0.000 0.481 431 Y N 6.899 127.177 120.300 -0.037 0.000 2.931 431 Y HA 0.407 4.957 4.550 0.001 0.000 0.330 431 Y C -0.357 175.571 175.900 0.046 0.000 1.115 431 Y CA -0.470 57.648 58.100 0.031 0.000 1.283 431 Y CB 0.513 39.029 38.460 0.094 0.000 1.215 431 Y HN 0.619 nan 8.280 nan 0.000 0.534 432 E N 2.254 122.456 120.200 0.003 0.000 2.175 432 E HA 0.344 4.694 4.350 0.001 0.000 0.278 432 E C -0.600 175.994 176.600 -0.010 0.000 0.969 432 E CA -0.729 55.683 56.400 0.019 0.000 0.796 432 E CB 1.640 31.334 29.700 -0.009 0.000 1.104 432 E HN 0.293 nan 8.360 nan 0.000 0.395 433 T N 2.510 117.088 114.554 0.039 0.000 2.824 433 T HA 0.292 4.642 4.350 0.001 0.000 0.280 433 T C -0.012 174.693 174.700 0.009 0.000 0.995 433 T CA -0.674 61.442 62.100 0.026 0.000 1.009 433 T CB 0.927 69.838 68.868 0.072 0.000 0.955 433 T HN 0.234 nan 8.240 nan 0.000 0.452 434 R N 1.280 121.775 120.500 -0.009 0.000 2.438 434 R HA 0.376 4.716 4.340 0.001 0.000 0.287 434 R C 0.530 176.820 176.300 -0.017 0.000 1.077 434 R CA -0.516 55.567 56.100 -0.028 0.000 1.034 434 R CB 0.162 30.442 30.300 -0.034 0.000 0.993 434 R HN 0.815 nan 8.270 nan 0.000 0.459 435 C N 0.000 119.276 119.300 -0.040 0.000 2.653 435 C HA 0.000 4.460 4.460 0.001 0.000 0.325 435 C CA 0.000 59.011 59.018 -0.012 0.000 1.963 435 C CB 0.000 27.729 27.740 -0.019 0.000 2.134 435 C HN 0.000 nan 8.230 nan 0.000 0.568