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 1gji_1_A DATA FIRST_RESID 7 DATA SEQUENCE PYIEIFEQPR QRGMRFRYKC EGRSAGSIPG EHSTDNNKTF PSIQILNYFG DATA SEQUENCE KVKIRTTLVT KNEPYKPHPH DLVGKDCRDG YYEAEFGPER RVLSFQNLGI DATA SEQUENCE QCVKKKDLKE SISLRISKKI NPFNVPEEQL HNIDEYDLNV VRLCFQAFLP DATA SEQUENCE DEHGNYTLAL PPLISNPIYD NRAPNTAELR ICRVNKNCGS VKGGDEIFIL DATA SEQUENCE CDKVQKDDIE VRFVLDNWEA KGSFSQADVH RQVAIVFRTP PFLRDITEPI DATA SEQUENCE TVKMQLRRPS DQEVSEPMDF RYLPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.308 177.300 0.013 0.000 1.155 7 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 7 P CB 0.000 31.730 31.700 0.050 0.000 0.726 8 Y N 0.089 120.419 120.300 0.050 0.000 2.689 8 Y HA 0.751 5.301 4.550 0.000 0.000 0.333 8 Y C -1.048 174.864 175.900 0.021 0.000 1.190 8 Y CA -2.045 56.071 58.100 0.027 0.000 1.063 8 Y CB 0.577 39.056 38.460 0.031 0.000 1.294 8 Y HN 0.123 nan 8.280 nan 0.000 0.466 9 I N 1.423 122.215 120.570 0.370 0.000 2.525 9 I HA 0.512 4.682 4.170 0.000 0.000 0.301 9 I C -0.595 175.615 176.117 0.155 0.000 0.992 9 I CA -0.718 60.704 61.300 0.202 0.000 1.162 9 I CB 1.976 40.016 38.000 0.066 0.000 1.332 9 I HN 0.743 nan 8.210 nan 0.000 0.458 10 E N 5.141 125.395 120.200 0.091 0.000 2.308 10 E HA 0.428 4.778 4.350 0.000 0.000 0.275 10 E C -1.340 175.240 176.600 -0.033 0.000 0.890 10 E CA -0.691 55.730 56.400 0.035 0.000 0.754 10 E CB 1.894 31.679 29.700 0.142 0.000 1.207 10 E HN 0.479 nan 8.360 nan 0.000 0.426 11 I N 6.078 126.600 120.570 -0.080 0.000 2.406 11 I HA 0.014 4.184 4.170 0.000 0.000 0.293 11 I C 0.743 176.872 176.117 0.020 0.000 1.101 11 I CA -0.076 61.153 61.300 -0.118 0.000 1.334 11 I CB 0.169 38.095 38.000 -0.122 0.000 1.421 11 I HN 0.720 nan 8.210 nan 0.000 0.513 12 F N 5.667 125.545 119.950 -0.121 0.000 2.060 12 F HA -0.077 4.451 4.527 0.000 0.000 0.295 12 F C 1.349 177.115 175.800 -0.057 0.000 1.120 12 F CA 1.211 59.173 58.000 -0.063 0.000 1.205 12 F CB 0.212 39.176 39.000 -0.061 0.000 0.986 12 F HN 0.434 nan 8.300 nan 0.000 0.470 13 E N 0.810 121.012 120.200 0.002 0.000 2.244 13 E HA 0.162 4.513 4.350 0.000 0.000 0.260 13 E C -0.882 175.665 176.600 -0.088 0.000 0.884 13 E CA -0.735 55.576 56.400 -0.149 0.000 0.777 13 E CB 0.848 30.485 29.700 -0.106 0.000 1.197 13 E HN 0.078 nan 8.360 nan 0.000 0.416 14 Q N 4.126 123.846 119.800 -0.134 0.000 2.421 14 Q HA 0.201 4.541 4.340 0.000 0.000 0.255 14 Q C -2.089 173.890 176.000 -0.036 0.000 1.013 14 Q CA -1.416 54.354 55.803 -0.053 0.000 0.895 14 Q CB 0.949 29.649 28.738 -0.064 0.000 1.271 14 Q HN 0.500 nan 8.270 nan 0.000 0.460 15 P HA 0.133 nan 4.420 nan 0.000 0.279 15 P C -0.411 176.898 177.300 0.015 0.000 1.239 15 P CA -0.301 62.822 63.100 0.037 0.000 0.789 15 P CB 0.825 32.562 31.700 0.062 0.000 0.933 16 R N 2.321 122.831 120.500 0.016 0.000 2.585 16 R HA -0.034 4.306 4.340 0.000 0.000 0.275 16 R C 1.333 177.667 176.300 0.056 0.000 1.018 16 R CA 0.516 56.631 56.100 0.024 0.000 1.072 16 R CB 0.254 30.566 30.300 0.020 0.000 0.953 16 R HN 0.490 nan 8.270 nan 0.000 0.419 17 Q N 2.065 121.917 119.800 0.086 0.000 2.302 17 Q HA 0.060 4.400 4.340 0.000 0.000 0.202 17 Q C 0.099 176.243 176.000 0.239 0.000 0.936 17 Q CA 0.704 56.611 55.803 0.173 0.000 0.886 17 Q CB 0.473 29.372 28.738 0.268 0.000 0.986 17 Q HN 0.370 nan 8.270 nan 0.000 0.487 18 R N -1.059 119.520 120.500 0.132 0.000 2.892 18 R HA 0.476 4.816 4.340 0.000 0.000 0.265 18 R C 0.462 176.791 176.300 0.048 0.000 1.025 18 R CA 0.009 56.160 56.100 0.086 0.000 0.982 18 R CB 1.229 31.545 30.300 0.025 0.000 1.185 18 R HN 0.261 nan 8.270 nan 0.000 0.484 19 G N 0.145 108.960 108.800 0.025 0.000 2.175 19 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 19 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 19 G C -0.003 174.914 174.900 0.028 0.000 0.982 19 G CA 0.144 45.255 45.100 0.018 0.000 0.641 19 G HN 0.406 nan 8.290 nan 0.000 0.527 20 M N 0.865 120.489 119.600 0.040 0.000 2.227 20 M HA 0.554 5.034 4.480 0.000 0.000 0.335 20 M C 0.296 176.625 176.300 0.049 0.000 1.053 20 M CA -0.751 54.589 55.300 0.066 0.000 0.973 20 M CB 1.089 33.757 32.600 0.112 0.000 1.623 20 M HN 0.203 nan 8.290 nan 0.000 0.434 21 R N 2.468 123.005 120.500 0.063 0.000 2.490 21 R HA 0.403 4.743 4.340 0.000 0.000 0.278 21 R C -1.108 175.323 176.300 0.218 0.000 1.069 21 R CA -0.256 55.875 56.100 0.052 0.000 1.080 21 R CB 0.906 31.241 30.300 0.060 0.000 1.030 21 R HN 0.413 nan 8.270 nan 0.000 0.491 22 F N 3.076 122.975 119.950 -0.084 0.000 2.424 22 F HA 0.282 4.809 4.527 0.000 0.000 0.356 22 F C 0.673 176.374 175.800 -0.165 0.000 1.110 22 F CA -0.711 57.177 58.000 -0.187 0.000 1.161 22 F CB 0.614 39.416 39.000 -0.331 0.000 1.115 22 F HN 0.175 nan 8.300 nan 0.000 0.507 23 R N 2.955 123.482 120.500 0.045 0.000 2.459 23 R HA 0.303 4.644 4.340 0.000 0.000 0.281 23 R C -0.758 175.546 176.300 0.007 0.000 1.050 23 R CA -0.705 55.440 56.100 0.075 0.000 1.055 23 R CB 0.368 30.711 30.300 0.072 0.000 1.045 23 R HN 0.409 nan 8.270 nan 0.000 0.495 24 Y N 0.806 121.115 120.300 0.015 0.000 2.326 24 Y HA 0.104 4.655 4.550 0.000 0.000 0.324 24 Y C 1.890 177.794 175.900 0.007 0.000 1.291 24 Y CA -0.288 57.818 58.100 0.012 0.000 1.348 24 Y CB 0.777 39.252 38.460 0.024 0.000 1.294 24 Y HN 0.544 nan 8.280 nan 0.000 0.525 25 K N 0.429 120.930 120.400 0.168 0.000 2.152 25 K HA -0.180 4.140 4.320 0.000 0.000 0.206 25 K C 1.709 178.364 176.600 0.091 0.000 1.048 25 K CA 1.829 58.173 56.287 0.094 0.000 0.933 25 K CB -0.431 32.115 32.500 0.075 0.000 0.721 25 K HN 0.895 nan 8.250 nan 0.000 0.447 26 C N 0.587 119.956 119.300 0.115 0.000 2.466 26 C HA 0.074 4.534 4.460 0.000 0.000 0.283 26 C C 0.901 175.926 174.990 0.058 0.000 1.472 26 C CA -0.120 58.937 59.018 0.065 0.000 1.765 26 C CB -1.032 26.727 27.740 0.032 0.000 1.724 26 C HN 0.323 nan 8.230 nan 0.000 0.560 27 E N 1.260 121.513 120.200 0.087 0.000 2.411 27 E HA 0.451 4.801 4.350 0.000 0.000 0.228 27 E C 1.096 177.727 176.600 0.052 0.000 1.169 27 E CA 0.345 56.788 56.400 0.071 0.000 1.421 27 E CB -0.093 29.669 29.700 0.105 0.000 1.333 27 E HN 0.836 nan 8.360 nan 0.000 0.434 28 G N 1.905 110.728 108.800 0.038 0.000 2.660 28 G HA2 -0.324 3.636 3.960 0.000 0.000 0.247 28 G HA3 -0.324 3.636 3.960 0.000 0.000 0.247 28 G C 0.314 175.227 174.900 0.023 0.000 1.328 28 G CA -0.109 45.007 45.100 0.028 0.000 0.884 28 G HN 0.424 nan 8.290 nan 0.000 0.531 29 R N -1.156 119.353 120.500 0.015 0.000 2.254 29 R HA 0.483 4.823 4.340 0.000 0.000 0.193 29 R C 1.505 177.808 176.300 0.005 0.000 0.929 29 R CA 1.002 57.106 56.100 0.007 0.000 1.038 29 R CB 0.097 30.398 30.300 0.002 0.000 1.009 29 R HN 0.813 nan 8.270 nan 0.000 0.512 30 S N 1.151 116.858 115.700 0.011 0.000 3.530 30 S HA 0.344 4.814 4.470 0.000 0.000 0.279 30 S C 0.740 175.349 174.600 0.015 0.000 1.280 30 S CA -0.243 57.964 58.200 0.012 0.000 0.946 30 S CB 0.549 63.760 63.200 0.018 0.000 1.501 30 S HN 0.480 nan 8.310 nan 0.000 0.498 31 A N 3.599 126.419 122.820 0.001 0.000 2.247 31 A HA 0.500 4.820 4.320 0.000 0.000 0.205 31 A C 1.357 178.946 177.584 0.008 0.000 1.261 31 A CA 0.428 52.462 52.037 -0.005 0.000 0.853 31 A CB -1.431 17.541 19.000 -0.045 0.000 0.793 31 A HN 1.611 nan 8.150 nan 0.000 0.487 32 G N -1.604 107.209 108.800 0.022 0.000 2.728 32 G HA2 0.064 4.024 3.960 0.000 0.000 0.294 32 G HA3 0.064 4.024 3.960 0.000 0.000 0.294 32 G C -0.402 174.521 174.900 0.038 0.000 1.342 32 G CA -0.359 44.765 45.100 0.040 0.000 0.866 32 G HN 1.189 nan 8.290 nan 0.000 0.534 33 S N -0.253 115.490 115.700 0.071 0.000 2.779 33 S HA 0.599 5.069 4.470 0.000 0.000 0.293 33 S C 0.180 174.868 174.600 0.146 0.000 1.150 33 S CA -0.586 57.671 58.200 0.095 0.000 1.057 33 S CB 1.350 64.625 63.200 0.125 0.000 1.021 33 S HN 0.748 nan 8.310 nan 0.000 0.485 34 I N 5.460 126.102 120.570 0.120 0.000 2.618 34 I HA 0.192 4.362 4.170 0.000 0.000 0.284 34 I C -1.779 174.468 176.117 0.215 0.000 1.146 34 I CA -1.230 60.145 61.300 0.125 0.000 1.425 34 I CB 0.598 38.642 38.000 0.073 0.000 1.383 34 I HN 0.359 nan 8.210 nan 0.000 0.562 35 P HA 0.304 nan 4.420 nan 0.000 0.285 35 P C -0.356 176.965 177.300 0.034 0.000 1.285 35 P CA -0.417 62.722 63.100 0.064 0.000 0.854 35 P CB 1.317 33.004 31.700 -0.021 0.000 1.180 36 G N -0.245 108.524 108.800 -0.052 0.000 2.557 36 G HA2 0.134 4.094 3.960 0.000 0.000 0.292 36 G HA3 0.134 4.094 3.960 0.000 0.000 0.292 36 G C 0.668 175.523 174.900 -0.075 0.000 1.237 36 G CA -0.290 44.785 45.100 -0.043 0.000 0.978 36 G HN 0.519 nan 8.290 nan 0.000 0.498 37 E N -1.051 119.068 120.200 -0.135 0.000 2.006 37 E HA -0.121 4.230 4.350 0.000 0.000 0.192 37 E C 2.037 178.600 176.600 -0.061 0.000 0.993 37 E CA 1.145 57.465 56.400 -0.134 0.000 0.808 37 E CB -0.102 29.443 29.700 -0.258 0.000 0.764 37 E HN 0.701 nan 8.360 nan 0.000 0.449 38 H N 0.099 119.137 119.070 -0.054 0.000 2.353 38 H HA -0.068 4.489 4.556 0.000 0.000 0.298 38 H C 1.175 176.461 175.328 -0.072 0.000 1.103 38 H CA 0.343 56.354 56.048 -0.062 0.000 1.293 38 H CB -0.176 29.544 29.762 -0.070 0.000 1.372 38 H HN 0.015 nan 8.280 nan 0.000 0.501 39 S N 1.379 117.088 115.700 0.014 0.000 3.332 39 S HA -0.110 4.360 4.470 0.000 0.000 0.398 39 S C 0.359 174.925 174.600 -0.057 0.000 1.174 39 S CA 0.585 58.735 58.200 -0.084 0.000 0.953 39 S CB 0.074 63.163 63.200 -0.185 0.000 0.664 39 S HN 0.527 nan 8.310 nan 0.000 0.491 40 T N 1.754 116.269 114.554 -0.064 0.000 2.916 40 T HA 0.388 4.738 4.350 0.000 0.000 0.292 40 T C 0.839 175.510 174.700 -0.049 0.000 1.055 40 T CA -0.721 61.353 62.100 -0.043 0.000 1.009 40 T CB 1.486 70.337 68.868 -0.028 0.000 1.118 40 T HN 0.486 nan 8.240 nan 0.000 0.497 41 D N 0.854 121.236 120.400 -0.031 0.000 2.127 41 D HA -0.182 4.458 4.640 0.000 0.000 0.190 41 D C 1.562 177.850 176.300 -0.020 0.000 1.000 41 D CA 1.626 55.613 54.000 -0.022 0.000 0.839 41 D CB 0.039 40.832 40.800 -0.011 0.000 0.955 41 D HN 0.540 nan 8.370 nan 0.000 0.446 42 N N 0.542 119.232 118.700 -0.017 0.000 2.047 42 N HA -0.088 4.652 4.740 0.000 0.000 0.193 42 N C 0.483 175.984 175.510 -0.015 0.000 1.055 42 N CA 0.687 53.731 53.050 -0.011 0.000 0.847 42 N CB -0.538 37.944 38.487 -0.008 0.000 1.038 42 N HN 0.280 nan 8.380 nan 0.000 0.427 43 N N 2.016 120.703 118.700 -0.023 0.000 3.229 43 N HA 0.057 4.797 4.740 0.000 0.000 0.275 43 N C -0.597 174.878 175.510 -0.059 0.000 1.225 43 N CA -0.221 52.814 53.050 -0.026 0.000 1.119 43 N CB 0.543 39.020 38.487 -0.017 0.000 1.392 43 N HN 0.321 nan 8.380 nan 0.000 0.520 44 K N 0.125 120.468 120.400 -0.094 0.000 2.326 44 K HA 0.180 4.500 4.320 0.000 0.000 0.275 44 K C 0.221 176.614 176.600 -0.345 0.000 1.018 44 K CA -0.178 55.983 56.287 -0.210 0.000 0.962 44 K CB 0.683 33.041 32.500 -0.237 0.000 0.953 44 K HN 0.089 nan 8.250 nan 0.000 0.475 45 T N -0.694 113.591 114.554 -0.449 0.000 2.883 45 T HA 0.667 5.017 4.350 0.000 0.000 0.284 45 T C -0.628 173.595 174.700 -0.796 0.000 1.041 45 T CA -0.874 60.958 62.100 -0.447 0.000 1.007 45 T CB 0.676 69.474 68.868 -0.117 0.000 1.220 45 T HN 0.503 nan 8.240 nan 0.000 0.552 46 F N -0.511 119.464 119.950 0.042 0.000 2.613 46 F HA 0.595 5.123 4.527 0.000 0.000 0.314 46 F C -2.636 173.201 175.800 0.062 0.000 1.075 46 F CA -2.753 55.274 58.000 0.046 0.000 0.945 46 F CB 1.810 40.833 39.000 0.038 0.000 1.310 46 F HN 0.345 nan 8.300 nan 0.000 0.467 47 P HA 0.109 nan 4.420 nan 0.000 0.262 47 P C -1.031 176.446 177.300 0.294 0.000 1.182 47 P CA 0.189 63.451 63.100 0.271 0.000 0.761 47 P CB 0.543 32.442 31.700 0.332 0.000 0.795 48 S N 2.446 118.249 115.700 0.172 0.000 2.537 48 S HA 0.829 5.300 4.470 0.000 0.000 0.270 48 S C -0.793 173.802 174.600 -0.010 0.000 1.142 48 S CA -0.810 57.411 58.200 0.035 0.000 0.870 48 S CB 0.994 64.217 63.200 0.039 0.000 1.112 48 S HN 0.347 nan 8.310 nan 0.000 0.466 49 I N -1.256 119.230 120.570 -0.141 0.000 3.074 49 I HA 0.808 4.979 4.170 0.000 0.000 0.310 49 I C -1.060 174.941 176.117 -0.193 0.000 1.153 49 I CA -0.822 60.368 61.300 -0.182 0.000 0.993 49 I CB 2.148 39.884 38.000 -0.440 0.000 1.237 49 I HN 0.906 nan 8.210 nan 0.000 0.443 50 Q N 2.849 122.574 119.800 -0.125 0.000 2.372 50 Q HA 0.563 4.903 4.340 0.000 0.000 0.273 50 Q C -1.757 174.228 176.000 -0.025 0.000 1.078 50 Q CA -0.898 54.829 55.803 -0.127 0.000 0.806 50 Q CB 2.321 30.964 28.738 -0.158 0.000 1.332 50 Q HN 0.746 nan 8.270 nan 0.000 0.435 51 I N 4.887 125.456 120.570 -0.001 0.000 2.291 51 I HA 0.162 4.332 4.170 0.000 0.000 0.292 51 I C -0.139 176.036 176.117 0.096 0.000 1.064 51 I CA -0.345 61.003 61.300 0.081 0.000 1.269 51 I CB 0.010 38.105 38.000 0.158 0.000 1.418 51 I HN 0.549 nan 8.210 nan 0.000 0.485 52 L N 6.287 127.538 121.223 0.046 0.000 2.395 52 L HA 0.292 4.632 4.340 0.000 0.000 0.269 52 L C 1.074 177.871 176.870 -0.121 0.000 1.133 52 L CA 0.143 54.950 54.840 -0.055 0.000 0.812 52 L CB 0.174 42.149 42.059 -0.140 0.000 1.125 52 L HN 0.709 nan 8.230 nan 0.000 0.452 53 N N 1.333 119.995 118.700 -0.063 0.000 2.815 53 N HA -0.262 4.479 4.740 0.000 0.000 0.248 53 N C -1.179 174.421 175.510 0.150 0.000 1.110 53 N CA 0.494 53.531 53.050 -0.022 0.000 0.699 53 N CB -0.835 37.572 38.487 -0.134 0.000 1.040 53 N HN 0.606 nan 8.380 nan 0.000 0.555 54 Y N 0.029 120.354 120.300 0.041 0.000 2.573 54 Y HA 0.485 5.035 4.550 0.000 0.000 0.328 54 Y C -2.090 173.932 175.900 0.203 0.000 1.170 54 Y CA -1.115 57.047 58.100 0.103 0.000 1.078 54 Y CB 1.069 39.582 38.460 0.088 0.000 1.341 54 Y HN 0.037 nan 8.280 nan 0.000 0.459 55 F N 4.898 124.505 119.950 -0.572 0.000 3.090 55 F HA 0.781 5.308 4.527 0.000 0.000 0.381 55 F C -0.660 174.862 175.800 -0.464 0.000 1.231 55 F CA 0.134 57.959 58.000 -0.291 0.000 1.177 55 F CB 0.992 39.888 39.000 -0.173 0.000 1.598 55 F HN 0.779 nan 8.300 nan 0.000 0.589 56 G N 3.707 112.141 108.800 -0.609 0.000 2.349 56 G HA2 0.247 4.207 3.960 0.000 0.000 0.294 56 G HA3 0.247 4.207 3.960 0.000 0.000 0.294 56 G C -1.729 173.182 174.900 0.019 0.000 1.380 56 G CA -1.230 43.609 45.100 -0.434 0.000 0.811 56 G HN 0.412 nan 8.290 nan 0.000 0.519 57 K N -0.598 119.776 120.400 -0.044 0.000 2.414 57 K HA 0.530 4.851 4.320 0.000 0.000 0.272 57 K C 0.201 176.750 176.600 -0.085 0.000 0.993 57 K CA 0.219 56.471 56.287 -0.059 0.000 0.964 57 K CB 1.061 33.571 32.500 0.015 0.000 0.925 57 K HN 0.886 nan 8.250 nan 0.000 0.487 58 V N -1.626 117.976 119.914 -0.520 0.000 3.252 58 V HA 0.382 4.503 4.120 0.000 0.000 0.294 58 V C -1.499 173.795 176.094 -1.334 0.000 1.661 58 V CA -1.337 60.404 62.300 -0.930 0.000 1.030 58 V CB 1.548 32.773 31.823 -0.997 0.000 1.131 58 V HN 0.816 nan 8.190 nan 0.000 0.480 59 K N 0.440 120.241 120.400 -0.999 0.000 2.426 59 K HA 0.840 5.160 4.320 0.000 0.000 0.251 59 K C -2.015 174.735 176.600 0.249 0.000 0.941 59 K CA -0.700 55.342 56.287 -0.408 0.000 0.808 59 K CB 3.058 35.187 32.500 -0.618 0.000 1.265 59 K HN 0.889 nan 8.250 nan 0.000 0.432 60 I N 2.261 123.073 120.570 0.404 0.000 2.730 60 I HA 0.468 4.638 4.170 0.000 0.000 0.298 60 I C -1.538 174.784 176.117 0.342 0.000 1.089 60 I CA -0.952 60.610 61.300 0.437 0.000 1.041 60 I CB 1.957 40.211 38.000 0.424 0.000 1.235 60 I HN 0.757 nan 8.210 nan 0.000 0.423 61 R N 4.887 125.575 120.500 0.312 0.000 2.473 61 R HA 0.448 4.788 4.340 0.000 0.000 0.303 61 R C -1.666 174.693 176.300 0.099 0.000 1.002 61 R CA -0.358 55.891 56.100 0.247 0.000 0.884 61 R CB 1.709 32.167 30.300 0.262 0.000 1.173 61 R HN 0.658 nan 8.270 nan 0.000 0.464 62 T N 4.008 118.603 114.554 0.070 0.000 2.744 62 T HA 0.312 4.662 4.350 0.000 0.000 0.291 62 T C -0.251 174.373 174.700 -0.128 0.000 0.957 62 T CA -0.141 61.810 62.100 -0.247 0.000 1.002 62 T CB 1.241 69.786 68.868 -0.539 0.000 0.919 62 T HN 0.700 nan 8.240 nan 0.000 0.468 63 T N 1.261 115.685 114.554 -0.217 0.000 2.916 63 T HA 0.708 5.059 4.350 0.000 0.000 0.292 63 T C -0.718 173.864 174.700 -0.195 0.000 1.055 63 T CA -1.043 60.975 62.100 -0.136 0.000 1.009 63 T CB 1.092 69.874 68.868 -0.142 0.000 1.118 63 T HN 0.125 nan 8.240 nan 0.000 0.497 64 L N 2.348 123.490 121.223 -0.135 0.000 2.312 64 L HA 0.701 5.041 4.340 0.000 0.000 0.281 64 L C 0.240 177.067 176.870 -0.071 0.000 1.070 64 L CA -0.317 54.432 54.840 -0.151 0.000 0.805 64 L CB 1.227 43.187 42.059 -0.164 0.000 1.174 64 L HN 0.821 nan 8.230 nan 0.000 0.434 65 V N -1.006 118.864 119.914 -0.074 0.000 3.141 65 V HA 0.829 4.949 4.120 0.000 0.000 0.312 65 V C 0.166 176.293 176.094 0.055 0.000 1.157 65 V CA -0.783 61.529 62.300 0.019 0.000 1.041 65 V CB 1.487 33.345 31.823 0.057 0.000 1.071 65 V HN 0.789 nan 8.190 nan 0.000 0.441 66 T N -1.475 113.138 114.554 0.100 0.000 2.726 66 T HA 0.250 4.600 4.350 0.000 0.000 0.294 66 T C 0.609 175.396 174.700 0.145 0.000 1.013 66 T CA 0.241 62.404 62.100 0.106 0.000 0.996 66 T CB 0.730 69.554 68.868 -0.073 0.000 1.016 66 T HN 1.010 nan 8.240 nan 0.000 0.529 67 K N -0.025 120.446 120.400 0.118 0.000 2.404 67 K HA 0.050 4.370 4.320 0.000 0.000 0.194 67 K C 0.508 177.211 176.600 0.171 0.000 1.023 67 K CA -0.258 56.107 56.287 0.130 0.000 1.094 67 K CB -0.130 32.416 32.500 0.077 0.000 0.841 67 K HN 0.645 nan 8.250 nan 0.000 0.523 68 N N 1.774 120.542 118.700 0.113 0.000 2.497 68 N HA -0.071 4.669 4.740 0.000 0.000 0.271 68 N C 0.637 175.997 175.510 -0.250 0.000 1.142 68 N CA 0.287 53.326 53.050 -0.019 0.000 0.965 68 N CB 1.214 39.674 38.487 -0.045 0.000 1.077 68 N HN 0.099 nan 8.380 nan 0.000 0.462 69 E N 2.237 122.259 120.200 -0.297 0.000 2.172 69 E HA -0.198 4.152 4.350 0.000 0.000 0.213 69 E C -1.194 174.874 176.600 -0.886 0.000 1.051 69 E CA 1.233 57.322 56.400 -0.517 0.000 0.860 69 E CB -0.341 29.196 29.700 -0.273 0.000 0.755 69 E HN 0.654 nan 8.360 nan 0.000 0.462 70 P HA 0.073 nan 4.420 nan 0.000 0.207 70 P C -1.322 175.746 177.300 -0.387 0.000 1.873 70 P CA -0.343 62.456 63.100 -0.502 0.000 1.100 70 P CB -0.502 31.051 31.700 -0.244 0.000 1.831 71 Y N 2.192 122.326 120.300 -0.277 0.000 2.863 71 Y HA -0.117 4.433 4.550 0.000 0.000 0.359 71 Y C 1.525 177.450 175.900 0.042 0.000 1.312 71 Y CA 0.288 58.303 58.100 -0.142 0.000 1.650 71 Y CB -0.464 37.881 38.460 -0.191 0.000 1.201 71 Y HN 0.330 nan 8.280 nan 0.000 0.531 72 K N 5.124 125.586 120.400 0.104 0.000 2.259 72 K HA 0.616 4.936 4.320 0.000 0.000 0.249 72 K C -3.141 173.451 176.600 -0.013 0.000 0.942 72 K CA -2.396 53.916 56.287 0.040 0.000 0.816 72 K CB 2.070 34.535 32.500 -0.059 0.000 1.155 72 K HN 0.145 nan 8.250 nan 0.000 0.428 73 P HA -0.160 nan 4.420 nan 0.000 0.264 73 P C -0.857 176.398 177.300 -0.075 0.000 1.179 73 P CA 0.440 63.524 63.100 -0.028 0.000 0.763 73 P CB 0.399 32.077 31.700 -0.038 0.000 0.806 74 H N 3.546 122.537 119.070 -0.132 0.000 2.479 74 H HA 0.236 4.792 4.556 0.000 0.000 0.335 74 H C -1.633 173.615 175.328 -0.134 0.000 1.142 74 H CA -2.003 53.942 56.048 -0.172 0.000 1.234 74 H CB 1.522 31.180 29.762 -0.174 0.000 1.503 74 H HN 0.170 nan 8.280 nan 0.000 0.510 75 P HA -0.099 nan 4.420 nan 0.000 0.216 75 P C 0.023 177.382 177.300 0.100 0.000 1.153 75 P CA 0.974 64.056 63.100 -0.029 0.000 0.848 75 P CB 0.132 31.753 31.700 -0.131 0.000 0.787 76 H N 0.294 119.487 119.070 0.205 0.000 2.929 76 H HA 0.076 4.632 4.556 0.000 0.000 0.358 76 H C 0.285 175.571 175.328 -0.070 0.000 1.111 76 H CA 0.186 56.227 56.048 -0.012 0.000 1.409 76 H CB -0.324 29.316 29.762 -0.204 0.000 1.373 76 H HN 0.081 nan 8.280 nan 0.000 0.610 77 D N 0.901 121.317 120.400 0.027 0.000 2.217 77 D HA 0.208 4.848 4.640 0.000 0.000 0.248 77 D C -0.175 176.068 176.300 -0.094 0.000 1.008 77 D CA -0.667 53.319 54.000 -0.023 0.000 0.914 77 D CB 1.806 42.594 40.800 -0.020 0.000 1.182 77 D HN 0.103 nan 8.370 nan 0.000 0.451 78 L N 2.109 123.288 121.223 -0.074 0.000 2.272 78 L HA 0.414 4.755 4.340 0.000 0.000 0.289 78 L C -0.549 176.280 176.870 -0.068 0.000 1.032 78 L CA -0.747 54.036 54.840 -0.096 0.000 0.810 78 L CB 1.028 43.042 42.059 -0.075 0.000 1.205 78 L HN 0.235 nan 8.230 nan 0.000 0.422 79 V N 2.619 122.492 119.914 -0.070 0.000 2.960 79 V HA 1.125 5.245 4.120 0.000 0.000 0.315 79 V C -0.034 176.043 176.094 -0.027 0.000 1.087 79 V CA 0.198 62.469 62.300 -0.048 0.000 0.982 79 V CB 1.328 33.122 31.823 -0.048 0.000 1.039 79 V HN 1.201 nan 8.190 nan 0.000 0.437 80 G N 1.676 110.468 108.800 -0.014 0.000 2.354 80 G HA2 0.058 4.018 3.960 0.000 0.000 0.582 80 G HA3 0.058 4.018 3.960 0.000 0.000 0.582 80 G C -0.530 174.387 174.900 0.029 0.000 1.316 80 G CA -0.445 44.658 45.100 0.005 0.000 0.995 80 G HN 1.557 nan 8.290 nan 0.000 0.573 81 K N 0.533 120.957 120.400 0.039 0.000 2.476 81 K HA 0.096 4.416 4.320 0.000 0.000 0.273 81 K C 0.087 176.748 176.600 0.102 0.000 1.056 81 K CA 1.555 57.874 56.287 0.053 0.000 1.150 81 K CB -0.143 32.392 32.500 0.059 0.000 0.838 81 K HN 0.671 nan 8.250 nan 0.000 0.486 82 D N 1.481 121.870 120.400 -0.019 0.000 2.981 82 D HA -0.159 4.481 4.640 0.000 0.000 0.223 82 D C -0.915 175.230 176.300 -0.258 0.000 1.151 82 D CA 0.922 54.815 54.000 -0.179 0.000 0.827 82 D CB -1.697 38.904 40.800 -0.332 0.000 1.101 82 D HN 0.491 nan 8.370 nan 0.000 0.426 83 C N 0.712 119.932 119.300 -0.134 0.000 2.417 83 C HA 0.784 5.244 4.460 0.000 0.000 0.324 83 C C 0.569 175.424 174.990 -0.225 0.000 1.240 83 C CA -0.753 58.161 59.018 -0.173 0.000 1.632 83 C CB 2.156 29.862 27.740 -0.057 0.000 2.241 83 C HN 0.276 nan 8.230 nan 0.000 0.499 84 R N 1.904 122.186 120.500 -0.364 0.000 2.566 84 R HA 0.303 4.643 4.340 0.000 0.000 0.271 84 R C -1.168 174.890 176.300 -0.403 0.000 1.071 84 R CA -0.239 55.678 56.100 -0.305 0.000 0.915 84 R CB 0.966 31.101 30.300 -0.275 0.000 1.228 84 R HN 0.902 nan 8.270 nan 0.000 0.449 85 D N 2.744 123.031 120.400 -0.189 0.000 2.870 85 D HA -0.169 4.471 4.640 0.000 0.000 0.228 85 D C 0.580 176.895 176.300 0.025 0.000 1.147 85 D CA 1.818 55.781 54.000 -0.062 0.000 0.757 85 D CB -1.058 39.754 40.800 0.019 0.000 1.091 85 D HN 1.083 nan 8.370 nan 0.000 0.429 86 G N -0.318 108.460 108.800 -0.035 0.000 2.159 86 G HA2 -0.297 3.664 3.960 0.000 0.000 0.256 86 G HA3 -0.297 3.664 3.960 0.000 0.000 0.256 86 G C 0.026 174.981 174.900 0.091 0.000 0.977 86 G CA 0.993 46.110 45.100 0.028 0.000 0.652 86 G HN 0.900 nan 8.290 nan 0.000 0.531 87 Y N -2.317 117.958 120.300 -0.042 0.000 2.571 87 Y HA 0.739 5.289 4.550 0.000 0.000 0.341 87 Y C -0.650 175.244 175.900 -0.010 0.000 1.076 87 Y CA -2.892 55.184 58.100 -0.039 0.000 1.029 87 Y CB 0.812 39.242 38.460 -0.050 0.000 1.308 87 Y HN 0.475 nan 8.280 nan 0.000 0.461 88 Y N 2.331 122.615 120.300 -0.028 0.000 2.323 88 Y HA 0.609 5.159 4.550 0.000 0.000 0.331 88 Y C -0.651 175.268 175.900 0.032 0.000 1.092 88 Y CA -0.599 57.448 58.100 -0.089 0.000 1.150 88 Y CB 1.360 39.743 38.460 -0.128 0.000 1.200 88 Y HN 0.904 nan 8.280 nan 0.000 0.472 89 E N 4.468 124.340 120.200 -0.547 0.000 2.321 89 E HA 0.765 5.115 4.350 0.000 0.000 0.278 89 E C -2.098 174.202 176.600 -0.500 0.000 0.902 89 E CA -0.873 55.357 56.400 -0.283 0.000 0.758 89 E CB 1.585 31.274 29.700 -0.018 0.000 1.213 89 E HN 0.894 nan 8.360 nan 0.000 0.426 90 A N 3.523 126.215 122.820 -0.213 0.000 2.604 90 A HA 0.477 4.797 4.320 0.000 0.000 0.295 90 A C -1.328 176.288 177.584 0.053 0.000 1.067 90 A CA -0.791 51.181 52.037 -0.107 0.000 0.683 90 A CB 1.516 20.475 19.000 -0.068 0.000 1.281 90 A HN 0.640 nan 8.150 nan 0.000 0.407 91 E N 0.244 120.444 120.200 -0.001 0.000 2.277 91 E HA 0.604 4.954 4.350 0.000 0.000 0.274 91 E C -1.158 175.499 176.600 0.094 0.000 1.022 91 E CA -0.240 56.107 56.400 -0.088 0.000 0.853 91 E CB 1.409 31.030 29.700 -0.130 0.000 1.086 91 E HN 0.544 nan 8.360 nan 0.000 0.397 92 F N -1.188 118.728 119.950 -0.057 0.000 2.565 92 F HA 0.707 5.234 4.527 0.000 0.000 0.313 92 F C 0.086 175.888 175.800 0.003 0.000 1.091 92 F CA -1.103 56.895 58.000 -0.002 0.000 0.915 92 F CB 0.934 39.952 39.000 0.030 0.000 1.208 92 F HN 0.420 nan 8.300 nan 0.000 0.453 93 G N 0.926 109.816 108.800 0.149 0.000 2.547 93 G HA2 0.506 4.466 3.960 0.000 0.000 0.291 93 G HA3 0.506 4.466 3.960 0.000 0.000 0.291 93 G C -2.124 172.836 174.900 0.101 0.000 1.211 93 G CA -1.901 43.228 45.100 0.049 0.000 0.950 93 G HN 0.600 nan 8.290 nan 0.000 0.504 94 P HA 0.000 nan 4.420 nan 0.000 0.251 94 P C 0.359 177.732 177.300 0.121 0.000 1.251 94 P CA 0.359 63.385 63.100 -0.123 0.000 0.763 94 P CB 0.236 31.497 31.700 -0.731 0.000 1.067 95 E N 1.122 121.399 120.200 0.127 0.000 3.271 95 E HA -0.019 4.331 4.350 0.000 0.000 0.332 95 E C 0.635 177.307 176.600 0.121 0.000 1.505 95 E CA -0.191 56.286 56.400 0.128 0.000 1.676 95 E CB -0.256 29.496 29.700 0.087 0.000 1.053 95 E HN 0.154 nan 8.360 nan 0.000 0.687 96 R N 0.741 121.276 120.500 0.060 0.000 2.474 96 R HA -0.166 4.174 4.340 0.000 0.000 0.275 96 R C 1.589 177.880 176.300 -0.014 0.000 0.945 96 R CA 0.445 56.550 56.100 0.008 0.000 1.115 96 R CB 0.189 30.470 30.300 -0.031 0.000 0.874 96 R HN 0.350 nan 8.270 nan 0.000 0.421 97 R N 1.686 122.157 120.500 -0.048 0.000 2.088 97 R HA -0.094 4.246 4.340 0.000 0.000 0.232 97 R C 0.572 176.753 176.300 -0.199 0.000 1.136 97 R CA 1.070 57.120 56.100 -0.084 0.000 0.926 97 R CB -0.583 29.645 30.300 -0.119 0.000 0.837 97 R HN 0.318 nan 8.270 nan 0.000 0.429 98 V N 2.916 122.630 119.914 -0.334 0.000 2.509 98 V HA -0.033 4.088 4.120 0.000 0.000 0.297 98 V C 0.293 176.192 176.094 -0.324 0.000 1.014 98 V CA 0.522 62.561 62.300 -0.436 0.000 1.127 98 V CB 0.045 31.521 31.823 -0.578 0.000 0.925 98 V HN 0.195 nan 8.190 nan 0.000 0.480 99 L N 6.369 127.360 121.223 -0.386 0.000 2.264 99 L HA 0.394 4.735 4.340 0.000 0.000 0.287 99 L C 0.476 176.898 176.870 -0.746 0.000 1.039 99 L CA -0.023 54.494 54.840 -0.538 0.000 0.829 99 L CB 1.416 43.102 42.059 -0.622 0.000 1.211 99 L HN 0.813 nan 8.230 nan 0.000 0.427 100 S N 2.125 117.461 115.700 -0.606 0.000 2.578 100 S HA 0.703 5.174 4.470 0.000 0.000 0.283 100 S C -0.715 173.449 174.600 -0.728 0.000 1.195 100 S CA -0.607 57.304 58.200 -0.481 0.000 1.050 100 S CB 1.322 64.458 63.200 -0.107 0.000 1.012 100 S HN 0.276 nan 8.310 nan 0.000 0.511 101 F N 1.436 121.354 119.950 -0.052 0.000 2.513 101 F HA 0.419 4.946 4.527 0.000 0.000 0.358 101 F C 1.158 176.816 175.800 -0.238 0.000 1.118 101 F CA -0.757 57.131 58.000 -0.188 0.000 1.037 101 F CB 1.301 40.147 39.000 -0.258 0.000 1.276 101 F HN 0.657 nan 8.300 nan 0.000 0.446 102 Q N 1.395 120.996 119.800 -0.332 0.000 1.879 102 Q HA -0.079 4.261 4.340 0.000 0.000 0.214 102 Q C 0.628 176.392 176.000 -0.393 0.000 0.973 102 Q CA 0.613 55.891 55.803 -0.876 0.000 0.856 102 Q CB -0.212 27.868 28.738 -1.096 0.000 0.907 102 Q HN 0.566 nan 8.270 nan 0.000 0.436 103 N N 1.489 120.034 118.700 -0.257 0.000 2.484 103 N HA 0.029 4.770 4.740 0.000 0.000 0.295 103 N C -1.353 174.121 175.510 -0.059 0.000 1.240 103 N CA -0.148 52.837 53.050 -0.109 0.000 1.085 103 N CB -0.113 38.337 38.487 -0.061 0.000 1.465 103 N HN 0.136 nan 8.380 nan 0.000 0.496 104 L N 2.643 123.834 121.223 -0.053 0.000 2.442 104 L HA 0.433 4.774 4.340 0.000 0.000 0.261 104 L C 0.479 177.320 176.870 -0.049 0.000 1.000 104 L CA -0.751 54.047 54.840 -0.070 0.000 0.882 104 L CB 1.550 43.544 42.059 -0.108 0.000 1.207 104 L HN 0.371 nan 8.230 nan 0.000 0.443 105 G N 3.233 112.000 108.800 -0.055 0.000 2.491 105 G HA2 0.763 4.723 3.960 0.000 0.000 0.327 105 G HA3 0.763 4.723 3.960 0.000 0.000 0.327 105 G C -0.739 174.082 174.900 -0.131 0.000 1.189 105 G CA -0.508 44.555 45.100 -0.061 0.000 0.956 105 G HN 0.377 nan 8.290 nan 0.000 0.491 106 I N 0.427 120.889 120.570 -0.179 0.000 2.411 106 I HA 0.244 4.414 4.170 0.000 0.000 0.284 106 I C -0.288 175.625 176.117 -0.340 0.000 1.012 106 I CA -0.359 60.722 61.300 -0.364 0.000 1.119 106 I CB 1.982 39.544 38.000 -0.730 0.000 1.261 106 I HN 0.387 nan 8.210 nan 0.000 0.448 107 Q N 6.044 125.675 119.800 -0.281 0.000 2.290 107 Q HA 0.420 4.761 4.340 0.000 0.000 0.259 107 Q C -0.709 175.082 176.000 -0.349 0.000 0.941 107 Q CA -0.729 54.938 55.803 -0.227 0.000 0.912 107 Q CB 1.512 30.185 28.738 -0.109 0.000 1.244 107 Q HN 0.850 nan 8.270 nan 0.000 0.441 108 C N 2.469 121.475 119.300 -0.490 0.000 2.365 108 C HA 0.821 5.281 4.460 0.000 0.000 0.351 108 C C 0.474 175.320 174.990 -0.241 0.000 1.240 108 C CA -1.094 57.492 59.018 -0.720 0.000 2.062 108 C CB -0.384 26.771 27.740 -0.976 0.000 2.387 108 C HN 0.658 nan 8.230 nan 0.000 0.537 109 V N 1.286 121.286 119.914 0.144 0.000 2.686 109 V HA 0.454 4.574 4.120 0.000 0.000 0.295 109 V C 0.210 176.409 176.094 0.175 0.000 1.057 109 V CA -0.675 61.718 62.300 0.154 0.000 1.012 109 V CB 0.255 32.184 31.823 0.177 0.000 1.006 109 V HN 0.953 nan 8.190 nan 0.000 0.477 110 K N 2.225 122.745 120.400 0.201 0.000 2.319 110 K HA 0.185 4.505 4.320 0.000 0.000 0.265 110 K C 0.949 177.652 176.600 0.172 0.000 1.000 110 K CA -0.331 56.103 56.287 0.245 0.000 0.943 110 K CB 0.678 33.300 32.500 0.205 0.000 0.950 110 K HN 0.622 nan 8.250 nan 0.000 0.485 111 K N 1.515 122.012 120.400 0.162 0.000 2.218 111 K HA -0.175 4.146 4.320 0.000 0.000 0.205 111 K C 1.651 178.297 176.600 0.077 0.000 1.046 111 K CA 1.233 57.588 56.287 0.113 0.000 0.933 111 K CB 0.043 32.602 32.500 0.100 0.000 0.728 111 K HN 0.350 nan 8.250 nan 0.000 0.454 112 K N 1.146 121.592 120.400 0.077 0.000 2.026 112 K HA -0.136 4.185 4.320 0.000 0.000 0.208 112 K C 1.506 178.135 176.600 0.050 0.000 1.048 112 K CA 1.372 57.691 56.287 0.055 0.000 0.929 112 K CB -0.295 32.237 32.500 0.054 0.000 0.713 112 K HN 0.189 nan 8.250 nan 0.000 0.439 113 D N 1.455 121.894 120.400 0.065 0.000 2.263 113 D HA -0.139 4.502 4.640 0.000 0.000 0.208 113 D C 1.797 178.124 176.300 0.044 0.000 0.971 113 D CA 0.142 54.176 54.000 0.057 0.000 0.867 113 D CB -0.164 40.681 40.800 0.075 0.000 0.929 113 D HN 0.007 nan 8.370 nan 0.000 0.492 114 L N 1.477 122.726 121.223 0.043 0.000 2.010 114 L HA -0.275 4.065 4.340 0.000 0.000 0.219 114 L C 2.065 178.935 176.870 -0.000 0.000 1.077 114 L CA 1.964 56.815 54.840 0.018 0.000 0.773 114 L CB -0.599 41.467 42.059 0.011 0.000 0.892 114 L HN 0.051 nan 8.230 nan 0.000 0.436 115 K N -0.179 120.220 120.400 -0.002 0.000 1.967 115 K HA -0.253 4.067 4.320 0.000 0.000 0.212 115 K C 1.991 178.588 176.600 -0.005 0.000 1.044 115 K CA 1.629 57.910 56.287 -0.009 0.000 0.942 115 K CB -0.418 32.081 32.500 -0.002 0.000 0.726 115 K HN 0.365 nan 8.250 nan 0.000 0.440 116 E N 0.347 120.552 120.200 0.007 0.000 2.164 116 E HA -0.286 4.064 4.350 0.000 0.000 0.206 116 E C 1.933 178.536 176.600 0.005 0.000 1.032 116 E CA 1.818 58.224 56.400 0.010 0.000 0.832 116 E CB -0.220 29.491 29.700 0.018 0.000 0.742 116 E HN 0.340 nan 8.360 nan 0.000 0.460 117 S N -0.235 115.470 115.700 0.008 0.000 2.359 117 S HA -0.148 4.322 4.470 0.000 0.000 0.224 117 S C 1.962 176.555 174.600 -0.010 0.000 1.035 117 S CA 1.426 59.631 58.200 0.008 0.000 1.018 117 S CB -0.259 62.952 63.200 0.019 0.000 0.876 117 S HN 0.381 nan 8.310 nan 0.000 0.448 118 I N 0.901 121.454 120.570 -0.029 0.000 2.439 118 I HA -0.084 4.086 4.170 0.000 0.000 0.251 118 I C 2.496 178.558 176.117 -0.092 0.000 1.139 118 I CA 0.728 61.992 61.300 -0.059 0.000 1.438 118 I CB -0.357 37.606 38.000 -0.062 0.000 1.085 118 I HN 0.266 nan 8.210 nan 0.000 0.427 119 S N 0.918 116.572 115.700 -0.078 0.000 2.383 119 S HA -0.140 4.330 4.470 0.000 0.000 0.229 119 S C 1.881 176.461 174.600 -0.034 0.000 1.030 119 S CA 1.307 59.468 58.200 -0.065 0.000 1.002 119 S CB -0.209 62.982 63.200 -0.016 0.000 0.829 119 S HN 0.240 nan 8.310 nan 0.000 0.467 120 L N 1.144 122.356 121.223 -0.018 0.000 2.217 120 L HA 0.074 4.414 4.340 0.000 0.000 0.211 120 L C 2.417 179.283 176.870 -0.007 0.000 1.107 120 L CA 1.174 56.012 54.840 -0.003 0.000 0.783 120 L CB -0.405 41.659 42.059 0.009 0.000 0.919 120 L HN 0.068 nan 8.230 nan 0.000 0.442 121 R N -0.442 120.046 120.500 -0.020 0.000 2.148 121 R HA 0.029 4.369 4.340 0.000 0.000 0.227 121 R C 2.163 178.442 176.300 -0.036 0.000 1.103 121 R CA 1.112 57.196 56.100 -0.026 0.000 0.983 121 R CB -0.503 29.776 30.300 -0.035 0.000 0.874 121 R HN 0.382 nan 8.270 nan 0.000 0.451 122 I N 0.317 120.863 120.570 -0.041 0.000 2.193 122 I HA -0.141 4.029 4.170 0.000 0.000 0.240 122 I C 0.881 176.992 176.117 -0.010 0.000 1.084 122 I CA 0.988 62.271 61.300 -0.028 0.000 1.365 122 I CB -0.230 37.750 38.000 -0.034 0.000 1.064 122 I HN -0.102 nan 8.210 nan 0.000 0.410 123 S N 1.354 117.051 115.700 -0.005 0.000 3.305 123 S HA 0.032 4.503 4.470 0.000 0.000 0.248 123 S C 1.019 175.620 174.600 0.002 0.000 1.288 123 S CA 0.413 58.615 58.200 0.004 0.000 1.249 123 S CB -0.373 62.832 63.200 0.009 0.000 1.116 123 S HN 0.348 nan 8.310 nan 0.000 0.465 124 K N 0.701 121.097 120.400 -0.007 0.000 2.552 124 K HA 0.117 4.437 4.320 0.000 0.000 0.196 124 K C 0.641 177.220 176.600 -0.034 0.000 1.785 124 K CA 0.164 56.446 56.287 -0.008 0.000 1.076 124 K CB 0.239 32.742 32.500 0.004 0.000 1.559 124 K HN 0.113 nan 8.250 nan 0.000 0.591 125 K N 0.927 121.305 120.400 -0.038 0.000 3.533 125 K HA -0.108 4.212 4.320 0.000 0.000 0.289 125 K C -0.764 175.789 176.600 -0.079 0.000 1.317 125 K CA 0.642 56.901 56.287 -0.047 0.000 0.967 125 K CB -1.432 31.040 32.500 -0.046 0.000 1.323 125 K HN 0.212 nan 8.250 nan 0.000 0.477 126 I N 2.729 123.234 120.570 -0.108 0.000 2.573 126 I HA -0.005 4.165 4.170 0.000 0.000 0.295 126 I C 0.484 176.544 176.117 -0.095 0.000 1.141 126 I CA 0.438 61.645 61.300 -0.154 0.000 1.364 126 I CB -0.051 37.846 38.000 -0.172 0.000 1.447 126 I HN 0.212 nan 8.210 nan 0.000 0.571 127 N N 8.820 127.467 118.700 -0.088 0.000 2.805 127 N HA 0.105 4.845 4.740 0.000 0.000 0.216 127 N C -1.805 173.657 175.510 -0.079 0.000 1.447 127 N CA -0.863 52.159 53.050 -0.046 0.000 0.785 127 N CB 1.041 39.523 38.487 -0.007 0.000 1.458 127 N HN 0.175 nan 8.380 nan 0.000 0.547 128 P HA -0.072 nan 4.420 nan 0.000 0.224 128 P C 0.315 177.299 177.300 -0.525 0.000 1.142 128 P CA 0.925 63.793 63.100 -0.387 0.000 0.778 128 P CB -0.038 31.332 31.700 -0.550 0.000 0.764 129 F N -0.806 119.151 119.950 0.011 0.000 2.724 129 F HA 0.283 4.810 4.527 0.000 0.000 0.310 129 F C 0.548 176.356 175.800 0.014 0.000 1.107 129 F CA -1.003 57.012 58.000 0.025 0.000 1.218 129 F CB -1.077 37.957 39.000 0.057 0.000 1.042 129 F HN -0.157 nan 8.300 nan 0.000 0.540 130 N N 1.248 120.024 118.700 0.128 0.000 2.689 130 N HA -0.154 4.586 4.740 0.000 0.000 0.263 130 N C -0.389 175.181 175.510 0.100 0.000 0.987 130 N CA 0.149 53.252 53.050 0.089 0.000 0.782 130 N CB -0.807 37.723 38.487 0.071 0.000 0.903 130 N HN 0.165 nan 8.380 nan 0.000 0.547 131 V N -2.022 117.956 119.914 0.107 0.000 2.546 131 V HA 0.454 4.574 4.120 0.000 0.000 0.284 131 V C -1.809 174.326 176.094 0.068 0.000 1.050 131 V CA -1.940 60.409 62.300 0.082 0.000 0.981 131 V CB 1.099 32.971 31.823 0.081 0.000 0.990 131 V HN -0.027 nan 8.190 nan 0.000 0.474 132 P HA -0.072 nan 4.420 nan 0.000 0.252 132 P C 0.976 178.329 177.300 0.088 0.000 1.147 132 P CA 0.903 64.038 63.100 0.058 0.000 0.779 132 P CB 0.260 31.985 31.700 0.042 0.000 0.733 133 E N 4.718 124.977 120.200 0.097 0.000 2.136 133 E HA -0.348 4.002 4.350 0.000 0.000 0.208 133 E C 1.524 178.294 176.600 0.282 0.000 1.035 133 E CA 1.895 58.393 56.400 0.164 0.000 0.838 133 E CB 0.010 29.800 29.700 0.151 0.000 0.748 133 E HN 0.529 nan 8.360 nan 0.000 0.459 134 E N 0.496 120.778 120.200 0.137 0.000 2.204 134 E HA -0.262 4.088 4.350 0.000 0.000 0.194 134 E C 1.934 178.621 176.600 0.146 0.000 0.989 134 E CA 1.255 57.684 56.400 0.048 0.000 0.824 134 E CB -0.422 29.239 29.700 -0.064 0.000 0.756 134 E HN 0.516 nan 8.360 nan 0.000 0.477 135 Q N 0.207 120.089 119.800 0.135 0.000 2.435 135 Q HA -0.020 4.320 4.340 0.000 0.000 0.207 135 Q C 1.860 177.974 176.000 0.189 0.000 0.956 135 Q CA 0.223 56.099 55.803 0.121 0.000 0.917 135 Q CB 0.081 28.867 28.738 0.080 0.000 0.997 135 Q HN 0.238 nan 8.270 nan 0.000 0.497 136 L N -0.373 120.990 121.223 0.232 0.000 2.418 136 L HA 0.025 4.366 4.340 0.000 0.000 0.218 136 L C 0.621 177.593 176.870 0.170 0.000 1.125 136 L CA 1.429 56.386 54.840 0.196 0.000 0.835 136 L CB 0.036 42.147 42.059 0.087 0.000 0.953 136 L HN 0.189 nan 8.230 nan 0.000 0.454 137 H N -1.653 117.457 119.070 0.067 0.000 2.524 137 H HA 0.259 4.815 4.556 0.000 0.000 0.280 137 H C 0.644 175.915 175.328 -0.096 0.000 1.018 137 H CA -0.169 55.880 56.048 0.001 0.000 1.165 137 H CB -0.501 29.254 29.762 -0.012 0.000 1.411 137 H HN 0.148 nan 8.280 nan 0.000 0.569 138 N N 1.417 120.121 118.700 0.007 0.000 3.105 138 N HA -0.009 4.732 4.740 0.000 0.000 0.309 138 N C 1.038 176.012 175.510 -0.893 0.000 1.291 138 N CA 0.082 52.993 53.050 -0.232 0.000 1.153 138 N CB -0.423 38.052 38.487 -0.020 0.000 1.447 138 N HN 0.482 nan 8.380 nan 0.000 0.555 139 I N -0.400 119.778 120.570 -0.653 0.000 2.145 139 I HA -0.285 3.885 4.170 0.000 0.000 0.244 139 I C -0.004 175.765 176.117 -0.580 0.000 1.075 139 I CA 1.338 62.223 61.300 -0.691 0.000 1.332 139 I CB -0.136 37.703 38.000 -0.269 0.000 1.033 139 I HN 0.132 nan 8.210 nan 0.000 0.410 140 D N 1.675 121.869 120.400 -0.344 0.000 2.455 140 D HA 0.043 4.683 4.640 0.000 0.000 0.234 140 D C 0.979 177.170 176.300 -0.182 0.000 1.224 140 D CA 0.374 54.254 54.000 -0.200 0.000 0.999 140 D CB 0.208 40.938 40.800 -0.117 0.000 1.072 140 D HN 0.328 nan 8.370 nan 0.000 0.514 141 E N 1.438 121.547 120.200 -0.151 0.000 1.096 141 E HA -0.134 4.216 4.350 0.000 0.000 0.201 141 E C -0.611 176.079 176.600 0.150 0.000 0.843 141 E CA -0.177 56.214 56.400 -0.014 0.000 0.827 141 E CB -0.422 29.275 29.700 -0.006 0.000 4.842 141 E HN 0.217 nan 8.360 nan 0.000 0.562 142 Y N 1.536 121.818 120.300 -0.030 0.000 2.296 142 Y HA 0.427 4.977 4.550 0.000 0.000 0.343 142 Y C 0.359 176.255 175.900 -0.007 0.000 1.292 142 Y CA -0.181 57.889 58.100 -0.050 0.000 1.490 142 Y CB 0.249 38.621 38.460 -0.147 0.000 1.359 142 Y HN -0.032 nan 8.280 nan 0.000 0.599 143 D N 0.656 121.178 120.400 0.202 0.000 2.462 143 D HA 0.346 4.986 4.640 0.000 0.000 0.245 143 D C -0.083 176.400 176.300 0.305 0.000 1.122 143 D CA -0.190 53.934 54.000 0.208 0.000 0.864 143 D CB 0.456 41.373 40.800 0.194 0.000 1.098 143 D HN 0.395 nan 8.370 nan 0.000 0.541 144 L N 2.547 123.935 121.223 0.275 0.000 2.645 144 L HA 0.238 4.578 4.340 0.000 0.000 0.235 144 L C 0.906 178.116 176.870 0.566 0.000 1.150 144 L CA 0.348 55.437 54.840 0.416 0.000 0.911 144 L CB -0.340 41.905 42.059 0.309 0.000 1.077 144 L HN 0.403 nan 8.230 nan 0.000 0.438 145 N N -1.039 117.873 118.700 0.353 0.000 2.184 145 N HA 0.117 4.857 4.740 0.000 0.000 0.206 145 N C -0.330 175.280 175.510 0.165 0.000 1.151 145 N CA -0.089 53.068 53.050 0.179 0.000 0.878 145 N CB 1.777 40.319 38.487 0.091 0.000 1.014 145 N HN 0.042 nan 8.380 nan 0.000 0.512 146 V N 1.003 121.089 119.914 0.287 0.000 2.777 146 V HA 0.592 4.712 4.120 0.000 0.000 0.306 146 V C -1.087 175.039 176.094 0.054 0.000 1.112 146 V CA -0.634 61.749 62.300 0.139 0.000 0.917 146 V CB 1.615 33.452 31.823 0.023 0.000 1.018 146 V HN -0.106 nan 8.190 nan 0.000 0.426 147 V N 4.050 123.921 119.914 -0.073 0.000 3.156 147 V HA 0.825 4.945 4.120 0.000 0.000 0.311 147 V C -0.613 175.362 176.094 -0.200 0.000 1.208 147 V CA -1.124 61.031 62.300 -0.241 0.000 1.063 147 V CB 2.258 33.815 31.823 -0.444 0.000 1.098 147 V HN 1.006 nan 8.190 nan 0.000 0.452 148 R N 0.078 120.456 120.500 -0.202 0.000 2.698 148 R HA 0.709 5.049 4.340 0.000 0.000 0.275 148 R C -1.539 174.617 176.300 -0.240 0.000 1.001 148 R CA -0.759 55.217 56.100 -0.207 0.000 0.896 148 R CB 2.308 32.471 30.300 -0.229 0.000 1.218 148 R HN 0.728 nan 8.270 nan 0.000 0.462 149 L N 1.445 122.510 121.223 -0.264 0.000 2.292 149 L HA 0.421 4.761 4.340 0.000 0.000 0.284 149 L C -0.274 176.318 176.870 -0.464 0.000 1.065 149 L CA -0.691 53.891 54.840 -0.429 0.000 0.806 149 L CB 1.543 43.260 42.059 -0.570 0.000 1.175 149 L HN 0.585 nan 8.230 nan 0.000 0.431 150 C N 4.992 124.005 119.300 -0.479 0.000 2.258 150 C HA 0.492 4.952 4.460 0.000 0.000 0.321 150 C C -0.029 174.716 174.990 -0.409 0.000 1.168 150 C CA -0.836 57.984 59.018 -0.331 0.000 1.531 150 C CB -1.066 26.540 27.740 -0.224 0.000 2.095 150 C HN 0.534 nan 8.230 nan 0.000 0.449 151 F N 3.956 123.822 119.950 -0.140 0.000 2.427 151 F HA 0.432 4.959 4.527 0.000 0.000 0.352 151 F C 0.731 176.449 175.800 -0.137 0.000 1.100 151 F CA 0.282 58.205 58.000 -0.130 0.000 1.191 151 F CB 0.724 39.670 39.000 -0.090 0.000 1.128 151 F HN 0.491 nan 8.300 nan 0.000 0.533 152 Q N 2.669 122.487 119.800 0.029 0.000 2.533 152 Q HA 0.607 4.947 4.340 0.000 0.000 0.251 152 Q C -1.273 174.655 176.000 -0.120 0.000 0.966 152 Q CA -0.597 55.118 55.803 -0.146 0.000 0.714 152 Q CB 1.503 30.118 28.738 -0.205 0.000 1.284 152 Q HN 0.808 nan 8.270 nan 0.000 0.478 153 A N 3.430 126.180 122.820 -0.117 0.000 2.301 153 A HA 0.682 5.002 4.320 0.000 0.000 0.298 153 A C -1.155 176.339 177.584 -0.149 0.000 1.185 153 A CA -0.163 51.901 52.037 0.045 0.000 0.830 153 A CB 0.189 19.269 19.000 0.134 0.000 1.112 153 A HN 0.599 nan 8.150 nan 0.000 0.508 154 F N 2.343 122.313 119.950 0.034 0.000 2.444 154 F HA 0.506 5.033 4.527 0.000 0.000 0.342 154 F C 0.238 176.030 175.800 -0.013 0.000 1.121 154 F CA -0.521 57.486 58.000 0.012 0.000 0.997 154 F CB 1.367 40.388 39.000 0.034 0.000 1.130 154 F HN 0.374 nan 8.300 nan 0.000 0.454 155 L N 3.592 124.904 121.223 0.149 0.000 2.431 155 L HA 0.523 4.863 4.340 0.000 0.000 0.260 155 L C -2.346 174.662 176.870 0.229 0.000 1.098 155 L CA -2.252 52.631 54.840 0.071 0.000 0.800 155 L CB 1.005 42.997 42.059 -0.111 0.000 1.210 155 L HN 0.282 nan 8.230 nan 0.000 0.465 156 P HA 0.034 nan 4.420 nan 0.000 0.268 156 P C -1.403 175.917 177.300 0.034 0.000 1.204 156 P CA -0.236 62.889 63.100 0.042 0.000 0.768 156 P CB 0.386 32.103 31.700 0.028 0.000 0.842 157 D N 0.430 120.814 120.400 -0.027 0.000 2.506 157 D HA 0.079 4.719 4.640 0.000 0.000 0.272 157 D C 0.022 176.332 176.300 0.016 0.000 1.214 157 D CA -0.809 53.196 54.000 0.008 0.000 1.067 157 D CB -0.053 40.744 40.800 -0.005 0.000 1.117 157 D HN 0.294 nan 8.370 nan 0.000 0.578 158 E N 0.029 120.249 120.200 0.033 0.000 2.070 158 E HA -0.141 4.209 4.350 0.000 0.000 0.249 158 E C -0.866 175.794 176.600 0.100 0.000 1.247 158 E CA 0.028 56.461 56.400 0.055 0.000 1.009 158 E CB -1.022 28.702 29.700 0.040 0.000 1.093 158 E HN 0.490 nan 8.360 nan 0.000 0.443 159 H N 0.862 119.907 119.070 -0.043 0.000 3.389 159 H HA -0.194 4.363 4.556 0.000 0.000 0.278 159 H C 0.047 175.325 175.328 -0.083 0.000 0.746 159 H CA 1.533 57.546 56.048 -0.059 0.000 0.842 159 H CB -0.843 28.894 29.762 -0.042 0.000 1.442 159 H HN 0.886 nan 8.280 nan 0.000 0.303 160 G N 3.032 111.637 108.800 -0.325 0.000 2.247 160 G HA2 -0.057 3.903 3.960 0.000 0.000 0.229 160 G HA3 -0.057 3.903 3.960 0.000 0.000 0.229 160 G C -0.251 174.425 174.900 -0.373 0.000 1.345 160 G CA -0.252 44.657 45.100 -0.318 0.000 1.100 160 G HN 0.772 nan 8.290 nan 0.000 0.473 161 N N -0.613 117.886 118.700 -0.335 0.000 2.267 161 N HA 0.463 5.203 4.740 0.000 0.000 0.266 161 N C -0.545 174.652 175.510 -0.523 0.000 1.295 161 N CA 0.449 53.218 53.050 -0.469 0.000 0.914 161 N CB -0.095 38.258 38.487 -0.223 0.000 1.083 161 N HN 0.491 nan 8.380 nan 0.000 0.507 162 Y N -1.195 119.065 120.300 -0.066 0.000 2.385 162 Y HA 0.358 4.908 4.550 0.000 0.000 0.341 162 Y C 0.794 176.690 175.900 -0.007 0.000 0.965 162 Y CA -0.416 57.667 58.100 -0.029 0.000 1.180 162 Y CB 1.219 39.658 38.460 -0.036 0.000 1.139 162 Y HN 0.419 nan 8.280 nan 0.000 0.502 163 T N 1.311 115.966 114.554 0.168 0.000 3.010 163 T HA 0.153 4.504 4.350 0.000 0.000 0.252 163 T C 0.485 175.322 174.700 0.230 0.000 0.963 163 T CA -0.309 61.893 62.100 0.171 0.000 0.952 163 T CB 0.148 69.063 68.868 0.079 0.000 1.182 163 T HN 0.350 nan 8.240 nan 0.000 0.495 164 L N 3.128 124.453 121.223 0.170 0.000 2.699 164 L HA 0.362 4.702 4.340 0.000 0.000 0.283 164 L C 0.508 177.450 176.870 0.119 0.000 1.166 164 L CA -0.604 54.310 54.840 0.123 0.000 1.043 164 L CB -0.695 41.418 42.059 0.090 0.000 1.369 164 L HN 0.183 nan 8.230 nan 0.000 0.462 165 A N 5.476 128.347 122.820 0.085 0.000 2.328 165 A HA 0.629 4.949 4.320 0.000 0.000 0.284 165 A C 0.095 177.579 177.584 -0.167 0.000 1.160 165 A CA -0.513 51.427 52.037 -0.162 0.000 0.818 165 A CB 0.529 19.363 19.000 -0.277 0.000 1.087 165 A HN 0.640 nan 8.150 nan 0.000 0.504 166 L N 2.423 123.513 121.223 -0.221 0.000 2.416 166 L HA 0.360 4.700 4.340 0.000 0.000 0.262 166 L C -2.046 174.747 176.870 -0.129 0.000 1.093 166 L CA -2.116 52.658 54.840 -0.109 0.000 0.801 166 L CB 0.440 42.464 42.059 -0.058 0.000 1.191 166 L HN 0.430 nan 8.230 nan 0.000 0.459 167 P HA 0.052 nan 4.420 nan 0.000 0.262 167 P C -2.474 174.800 177.300 -0.043 0.000 1.182 167 P CA -0.522 62.570 63.100 -0.014 0.000 0.761 167 P CB -0.216 31.514 31.700 0.050 0.000 0.795 168 P HA 0.115 nan 4.420 nan 0.000 0.271 168 P C -0.688 176.645 177.300 0.055 0.000 1.233 168 P CA 0.012 63.011 63.100 -0.168 0.000 0.764 168 P CB 0.315 31.649 31.700 -0.610 0.000 0.825 169 L N 5.299 126.570 121.223 0.079 0.000 2.334 169 L HA 0.619 4.959 4.340 0.000 0.000 0.275 169 L C -0.631 176.346 176.870 0.177 0.000 1.036 169 L CA -0.687 54.237 54.840 0.140 0.000 0.807 169 L CB 1.086 43.209 42.059 0.108 0.000 1.231 169 L HN 0.284 nan 8.230 nan 0.000 0.438 170 I N 2.848 123.489 120.570 0.117 0.000 2.498 170 I HA 0.485 4.655 4.170 0.000 0.000 0.290 170 I C -0.069 176.059 176.117 0.018 0.000 1.032 170 I CA -0.263 61.035 61.300 -0.004 0.000 1.073 170 I CB 1.929 39.756 38.000 -0.289 0.000 1.251 170 I HN 0.847 nan 8.210 nan 0.000 0.426 171 S N 5.045 120.777 115.700 0.053 0.000 2.655 171 S HA 0.373 4.843 4.470 0.000 0.000 0.265 171 S C 0.024 174.607 174.600 -0.028 0.000 1.240 171 S CA -0.573 57.676 58.200 0.082 0.000 0.986 171 S CB 0.579 63.891 63.200 0.187 0.000 0.985 171 S HN 0.780 nan 8.310 nan 0.000 0.562 172 N N 2.136 120.829 118.700 -0.011 0.000 2.415 172 N HA 0.236 4.976 4.740 0.000 0.000 0.248 172 N C -2.439 173.020 175.510 -0.084 0.000 1.271 172 N CA -1.094 51.938 53.050 -0.030 0.000 0.913 172 N CB 0.191 38.677 38.487 -0.002 0.000 1.129 172 N HN 0.571 nan 8.380 nan 0.000 0.444 173 P HA 0.105 nan 4.420 nan 0.000 0.271 173 P C -0.841 176.204 177.300 -0.426 0.000 1.218 173 P CA 0.438 63.351 63.100 -0.312 0.000 0.780 173 P CB 0.767 32.232 31.700 -0.392 0.000 0.901 174 I N 3.016 123.339 120.570 -0.412 0.000 2.389 174 I HA 0.291 4.461 4.170 0.000 0.000 0.288 174 I C -0.310 175.660 176.117 -0.244 0.000 0.999 174 I CA -0.930 60.239 61.300 -0.219 0.000 1.129 174 I CB 1.013 39.002 38.000 -0.018 0.000 1.288 174 I HN 0.247 nan 8.210 nan 0.000 0.444 175 Y N 2.981 123.303 120.300 0.037 0.000 2.342 175 Y HA 0.309 4.859 4.550 0.000 0.000 0.334 175 Y C 0.210 175.907 175.900 -0.337 0.000 1.067 175 Y CA -1.149 56.895 58.100 -0.093 0.000 1.128 175 Y CB 0.769 39.184 38.460 -0.075 0.000 1.200 175 Y HN 0.496 nan 8.280 nan 0.000 0.464 176 D N 2.022 122.014 120.400 -0.680 0.000 2.358 176 D HA -0.063 4.577 4.640 0.000 0.000 0.258 176 D C 0.911 176.982 176.300 -0.382 0.000 1.223 176 D CA 0.330 53.696 54.000 -1.056 0.000 0.886 176 D CB 0.606 40.474 40.800 -1.555 0.000 1.120 176 D HN 0.561 nan 8.370 nan 0.000 0.482 177 N N 3.791 122.354 118.700 -0.230 0.000 2.550 177 N HA -0.095 4.645 4.740 0.000 0.000 0.186 177 N C 1.283 176.744 175.510 -0.081 0.000 1.110 177 N CA 0.339 53.326 53.050 -0.105 0.000 0.912 177 N CB 0.098 38.555 38.487 -0.050 0.000 0.968 177 N HN 0.473 nan 8.380 nan 0.000 0.448 178 R N 0.137 120.580 120.500 -0.096 0.000 2.161 178 R HA 0.157 4.497 4.340 0.000 0.000 0.213 178 R C 0.241 176.525 176.300 -0.027 0.000 1.055 178 R CA 0.132 56.212 56.100 -0.033 0.000 0.996 178 R CB 0.108 30.417 30.300 0.014 0.000 0.901 178 R HN 0.038 nan 8.270 nan 0.000 0.456 179 A N 1.577 124.360 122.820 -0.060 0.000 2.362 179 A HA 0.267 4.588 4.320 0.000 0.000 0.276 179 A C -1.913 175.654 177.584 -0.029 0.000 1.153 179 A CA -1.375 50.645 52.037 -0.029 0.000 0.813 179 A CB 0.652 19.631 19.000 -0.035 0.000 1.081 179 A HN 0.022 nan 8.150 nan 0.000 0.507 180 P HA -0.207 nan 4.420 nan 0.000 0.217 180 P C 0.853 178.137 177.300 -0.026 0.000 1.148 180 P CA 1.677 64.767 63.100 -0.018 0.000 0.834 180 P CB 0.038 31.734 31.700 -0.007 0.000 0.783 181 N N -1.965 116.724 118.700 -0.019 0.000 2.322 181 N HA 0.017 4.757 4.740 0.000 0.000 0.194 181 N C 0.502 175.982 175.510 -0.050 0.000 1.126 181 N CA 1.020 54.055 53.050 -0.025 0.000 0.845 181 N CB -0.431 38.056 38.487 0.000 0.000 0.976 181 N HN 0.236 nan 8.380 nan 0.000 0.475 182 T N -5.047 109.470 114.554 -0.062 0.000 3.131 182 T HA 0.426 4.776 4.350 0.000 0.000 0.283 182 T C 0.746 175.382 174.700 -0.107 0.000 0.906 182 T CA -0.049 61.993 62.100 -0.097 0.000 0.882 182 T CB -0.003 68.875 68.868 0.016 0.000 1.208 182 T HN 0.267 nan 8.240 nan 0.000 0.561 183 A N 1.584 124.354 122.820 -0.082 0.000 2.536 183 A HA 0.368 4.688 4.320 0.000 0.000 0.234 183 A C 0.368 177.904 177.584 -0.079 0.000 1.076 183 A CA -0.108 51.888 52.037 -0.069 0.000 0.769 183 A CB -0.040 18.929 19.000 -0.051 0.000 1.020 183 A HN 0.572 nan 8.150 nan 0.000 0.508 184 E N 0.107 120.272 120.200 -0.059 0.000 2.354 184 E HA 0.382 4.732 4.350 0.000 0.000 0.269 184 E C -0.827 175.741 176.600 -0.054 0.000 1.036 184 E CA -0.312 56.053 56.400 -0.058 0.000 0.876 184 E CB 0.417 30.097 29.700 -0.034 0.000 1.009 184 E HN 0.534 nan 8.360 nan 0.000 0.416 185 L N 4.168 125.355 121.223 -0.060 0.000 2.349 185 L HA 0.353 4.693 4.340 0.000 0.000 0.275 185 L C 0.277 177.121 176.870 -0.043 0.000 1.115 185 L CA 0.089 54.897 54.840 -0.054 0.000 0.820 185 L CB 0.636 42.657 42.059 -0.063 0.000 1.135 185 L HN 0.480 nan 8.230 nan 0.000 0.445 186 R N 4.317 124.795 120.500 -0.037 0.000 2.518 186 R HA 0.428 4.768 4.340 0.000 0.000 0.287 186 R C -1.528 174.757 176.300 -0.024 0.000 1.135 186 R CA -0.528 55.555 56.100 -0.028 0.000 0.967 186 R CB 1.023 31.311 30.300 -0.020 0.000 1.212 186 R HN 0.577 nan 8.270 nan 0.000 0.422 187 I N 5.382 125.938 120.570 -0.023 0.000 2.363 187 I HA 0.047 4.218 4.170 0.000 0.000 0.292 187 I C 0.966 177.082 176.117 -0.003 0.000 1.075 187 I CA -0.544 60.748 61.300 -0.014 0.000 1.333 187 I CB 0.992 38.983 38.000 -0.016 0.000 1.415 187 I HN 0.829 nan 8.210 nan 0.000 0.502 188 C N 5.030 124.333 119.300 0.005 0.000 2.518 188 C HA 0.077 4.537 4.460 0.000 0.000 0.279 188 C C 1.304 176.302 174.990 0.014 0.000 1.279 188 C CA 0.390 59.413 59.018 0.008 0.000 1.703 188 C CB -0.480 27.267 27.740 0.012 0.000 2.072 188 C HN 0.792 nan 8.230 nan 0.000 0.487 189 R N -1.079 119.435 120.500 0.023 0.000 2.663 189 R HA 0.623 4.963 4.340 0.000 0.000 0.267 189 R C -2.106 174.220 176.300 0.043 0.000 1.038 189 R CA -0.211 55.905 56.100 0.027 0.000 0.886 189 R CB 1.321 31.635 30.300 0.023 0.000 1.249 189 R HN 0.053 nan 8.270 nan 0.000 0.463 190 V N 3.027 122.965 119.914 0.040 0.000 3.040 190 V HA 0.306 4.426 4.120 0.000 0.000 0.312 190 V C 0.237 176.349 176.094 0.031 0.000 1.115 190 V CA -0.770 61.563 62.300 0.055 0.000 0.998 190 V CB 2.095 33.958 31.823 0.067 0.000 1.042 190 V HN 0.997 nan 8.190 nan 0.000 0.433 191 N N 1.279 119.996 118.700 0.029 0.000 2.392 191 N HA 0.077 4.817 4.740 0.000 0.000 0.177 191 N C -0.040 175.454 175.510 -0.027 0.000 1.066 191 N CA 0.117 53.156 53.050 -0.018 0.000 0.895 191 N CB 0.661 39.109 38.487 -0.064 0.000 0.988 191 N HN 0.676 nan 8.380 nan 0.000 0.457 192 K N 0.344 120.743 120.400 -0.002 0.000 2.535 192 K HA 0.157 4.478 4.320 0.000 0.000 0.251 192 K C -0.863 175.719 176.600 -0.029 0.000 0.942 192 K CA -0.504 55.769 56.287 -0.024 0.000 0.798 192 K CB 1.507 34.005 32.500 -0.004 0.000 1.267 192 K HN 0.080 nan 8.250 nan 0.000 0.434 193 N N -0.264 118.358 118.700 -0.130 0.000 2.270 193 N HA 0.054 4.794 4.740 0.000 0.000 0.198 193 N C -0.072 175.039 175.510 -0.664 0.000 1.117 193 N CA -0.379 52.541 53.050 -0.217 0.000 0.845 193 N CB 0.265 38.663 38.487 -0.149 0.000 0.980 193 N HN 0.578 nan 8.380 nan 0.000 0.486 194 C N -2.893 115.957 119.300 -0.749 0.000 3.285 194 C HA 0.996 5.456 4.460 0.000 0.000 0.325 194 C C 0.000 174.670 174.990 -0.534 0.000 1.304 194 C CA -0.450 57.916 59.018 -1.086 0.000 1.319 194 C CB 1.438 28.868 27.740 -0.517 0.000 1.640 194 C HN 0.348 nan 8.230 nan 0.000 0.477 195 G N 0.364 109.014 108.800 -0.251 0.000 2.663 195 G HA2 0.662 4.622 3.960 0.000 0.000 0.299 195 G HA3 0.662 4.622 3.960 0.000 0.000 0.299 195 G C -1.115 173.950 174.900 0.275 0.000 1.372 195 G CA 0.103 45.325 45.100 0.203 0.000 0.781 195 G HN 1.482 nan 8.290 nan 0.000 0.491 196 S N -1.455 114.402 115.700 0.262 0.000 2.585 196 S HA 0.197 4.667 4.470 0.000 0.000 0.273 196 S C 1.509 176.324 174.600 0.357 0.000 1.339 196 S CA 0.208 58.550 58.200 0.236 0.000 1.028 196 S CB 1.412 64.697 63.200 0.142 0.000 0.906 196 S HN 1.433 nan 8.310 nan 0.000 0.528 197 V N 4.385 124.430 119.914 0.219 0.000 2.970 197 V HA 0.010 4.130 4.120 0.000 0.000 0.260 197 V C 1.857 177.939 176.094 -0.020 0.000 1.100 197 V CA 1.806 64.112 62.300 0.011 0.000 1.122 197 V CB -0.672 31.114 31.823 -0.062 0.000 0.721 197 V HN 0.918 nan 8.190 nan 0.000 0.483 198 K N 1.187 121.618 120.400 0.051 0.000 2.209 198 K HA 0.174 4.494 4.320 0.000 0.000 0.204 198 K C 0.981 177.616 176.600 0.058 0.000 1.048 198 K CA 0.749 57.056 56.287 0.033 0.000 0.940 198 K CB -0.639 31.887 32.500 0.043 0.000 0.729 198 K HN 0.762 nan 8.250 nan 0.000 0.451 199 G N -0.628 108.251 108.800 0.131 0.000 3.284 199 G HA2 0.038 3.998 3.960 0.000 0.000 0.665 199 G HA3 0.038 3.998 3.960 0.000 0.000 0.665 199 G C 0.373 175.333 174.900 0.101 0.000 0.894 199 G CA -0.037 45.155 45.100 0.153 0.000 0.838 199 G HN 0.510 nan 8.290 nan 0.000 0.501 200 G N 1.911 110.775 108.800 0.107 0.000 4.511 200 G HA2 0.128 4.089 3.960 0.000 0.000 0.220 200 G HA3 0.128 4.089 3.960 0.000 0.000 0.220 200 G C -0.189 174.766 174.900 0.091 0.000 0.733 200 G CA 0.338 45.491 45.100 0.088 0.000 0.897 200 G HN 0.854 nan 8.290 nan 0.000 0.691 201 D N 1.503 121.969 120.400 0.109 0.000 2.425 201 D HA 0.162 4.802 4.640 0.000 0.000 0.247 201 D C -0.030 176.308 176.300 0.064 0.000 1.147 201 D CA 0.375 54.436 54.000 0.102 0.000 0.879 201 D CB 1.831 42.726 40.800 0.158 0.000 1.179 201 D HN 0.388 nan 8.370 nan 0.000 0.456 202 E N 2.676 122.905 120.200 0.049 0.000 2.152 202 E HA 0.266 4.616 4.350 0.000 0.000 0.285 202 E C -0.547 176.053 176.600 -0.001 0.000 1.043 202 E CA -0.390 56.024 56.400 0.024 0.000 0.839 202 E CB 0.601 30.358 29.700 0.095 0.000 1.069 202 E HN 0.376 nan 8.360 nan 0.000 0.399 203 I N 4.145 124.580 120.570 -0.224 0.000 2.562 203 I HA 0.290 4.461 4.170 0.000 0.000 0.301 203 I C -0.776 175.253 176.117 -0.147 0.000 1.003 203 I CA -0.942 60.202 61.300 -0.261 0.000 1.127 203 I CB 1.167 38.794 38.000 -0.622 0.000 1.304 203 I HN 0.486 nan 8.210 nan 0.000 0.446 204 F N 5.826 125.634 119.950 -0.237 0.000 2.375 204 F HA 0.481 5.008 4.527 0.000 0.000 0.361 204 F C 0.133 175.887 175.800 -0.077 0.000 1.117 204 F CA -0.540 57.378 58.000 -0.137 0.000 1.037 204 F CB 1.053 40.001 39.000 -0.086 0.000 1.192 204 F HN 0.128 nan 8.300 nan 0.000 0.452 205 I N 5.229 125.836 120.570 0.062 0.000 2.354 205 I HA 0.320 4.490 4.170 0.000 0.000 0.292 205 I C -0.699 175.454 176.117 0.060 0.000 0.989 205 I CA -0.635 60.719 61.300 0.090 0.000 1.188 205 I CB 1.380 39.464 38.000 0.139 0.000 1.342 205 I HN 0.336 nan 8.210 nan 0.000 0.457 206 L N 6.958 128.219 121.223 0.063 0.000 2.307 206 L HA 0.570 4.911 4.340 0.000 0.000 0.282 206 L C -0.231 176.656 176.870 0.030 0.000 1.051 206 L CA -0.465 54.407 54.840 0.053 0.000 0.804 206 L CB 1.449 43.543 42.059 0.059 0.000 1.197 206 L HN 0.744 nan 8.230 nan 0.000 0.431 207 C N -0.721 118.590 119.300 0.018 0.000 3.336 207 C HA 0.531 4.991 4.460 0.000 0.000 0.339 207 C C -0.686 174.303 174.990 -0.002 0.000 1.468 207 C CA -1.083 57.937 59.018 0.002 0.000 1.287 207 C CB 1.624 29.356 27.740 -0.013 0.000 1.682 207 C HN 0.641 nan 8.230 nan 0.000 0.451 208 D N 1.087 121.481 120.400 -0.010 0.000 2.362 208 D HA 0.244 4.884 4.640 0.000 0.000 0.242 208 D C -0.099 176.191 176.300 -0.016 0.000 1.132 208 D CA 0.290 54.283 54.000 -0.012 0.000 0.907 208 D CB 0.769 41.559 40.800 -0.017 0.000 1.195 208 D HN 0.580 nan 8.370 nan 0.000 0.429 209 K N 0.865 121.256 120.400 -0.016 0.000 2.476 209 K HA 0.029 4.349 4.320 0.000 0.000 0.273 209 K C -0.147 176.440 176.600 -0.021 0.000 1.056 209 K CA 0.267 56.544 56.287 -0.018 0.000 1.150 209 K CB 0.000 32.490 32.500 -0.017 0.000 0.838 209 K HN 0.257 nan 8.250 nan 0.000 0.486 210 V N 0.719 120.622 119.914 -0.019 0.000 3.145 210 V HA 0.440 4.560 4.120 0.000 0.000 0.311 210 V C -0.909 175.181 176.094 -0.007 0.000 1.238 210 V CA -1.075 61.215 62.300 -0.017 0.000 1.066 210 V CB 1.847 33.660 31.823 -0.016 0.000 1.144 210 V HN 0.684 nan 8.190 nan 0.000 0.465 211 Q N 0.367 120.167 119.800 0.001 0.000 2.363 211 Q HA 0.349 4.690 4.340 0.000 0.000 0.265 211 Q C 0.665 176.683 176.000 0.030 0.000 1.032 211 Q CA -0.562 55.247 55.803 0.009 0.000 0.746 211 Q CB 2.016 30.755 28.738 0.002 0.000 1.237 211 Q HN 0.880 nan 8.270 nan 0.000 0.475 212 K N 0.968 121.395 120.400 0.044 0.000 2.228 212 K HA -0.285 4.035 4.320 0.000 0.000 0.205 212 K C 0.758 177.393 176.600 0.058 0.000 1.045 212 K CA 1.849 58.185 56.287 0.082 0.000 0.931 212 K CB 0.149 32.695 32.500 0.076 0.000 0.727 212 K HN 0.402 nan 8.250 nan 0.000 0.458 213 D N 1.432 121.848 120.400 0.027 0.000 2.097 213 D HA -0.137 4.503 4.640 0.000 0.000 0.195 213 D C 0.012 176.313 176.300 0.001 0.000 0.989 213 D CA 1.216 55.221 54.000 0.008 0.000 0.827 213 D CB -0.084 40.719 40.800 0.004 0.000 0.966 213 D HN 0.299 nan 8.370 nan 0.000 0.456 214 D N -0.656 119.748 120.400 0.007 0.000 2.502 214 D HA 0.340 4.980 4.640 0.000 0.000 0.301 214 D C -1.341 174.965 176.300 0.008 0.000 1.202 214 D CA -0.452 53.548 54.000 -0.001 0.000 0.878 214 D CB -0.098 40.696 40.800 -0.010 0.000 1.062 214 D HN -0.018 nan 8.370 nan 0.000 0.499 215 I N 1.264 121.856 120.570 0.036 0.000 2.908 215 I HA 0.449 4.619 4.170 0.000 0.000 0.300 215 I C -1.979 174.222 176.117 0.140 0.000 1.385 215 I CA -0.519 60.818 61.300 0.062 0.000 1.004 215 I CB 1.931 39.974 38.000 0.071 0.000 1.309 215 I HN 0.267 nan 8.210 nan 0.000 0.449 216 E N 5.375 125.638 120.200 0.105 0.000 2.381 216 E HA 0.574 4.925 4.350 0.000 0.000 0.286 216 E C -1.937 174.663 176.600 0.001 0.000 0.960 216 E CA -0.913 55.579 56.400 0.154 0.000 0.793 216 E CB 1.688 31.415 29.700 0.044 0.000 1.225 216 E HN 0.282 nan 8.360 nan 0.000 0.420 217 V N 2.516 122.388 119.914 -0.070 0.000 2.649 217 V HA 0.468 4.588 4.120 0.000 0.000 0.292 217 V C 0.240 176.227 176.094 -0.178 0.000 1.055 217 V CA -0.399 61.716 62.300 -0.309 0.000 1.023 217 V CB 1.136 32.479 31.823 -0.800 0.000 0.992 217 V HN 0.659 nan 8.190 nan 0.000 0.480 218 R N 3.568 123.932 120.500 -0.227 0.000 2.500 218 R HA 0.380 4.721 4.340 0.000 0.000 0.299 218 R C -1.752 174.440 176.300 -0.180 0.000 1.038 218 R CA -0.468 55.560 56.100 -0.119 0.000 0.903 218 R CB 1.092 31.326 30.300 -0.110 0.000 1.177 218 R HN 0.522 nan 8.270 nan 0.000 0.455 219 F N 2.927 122.760 119.950 -0.195 0.000 2.399 219 F HA 0.469 4.996 4.527 0.000 0.000 0.342 219 F C 0.664 176.247 175.800 -0.362 0.000 1.106 219 F CA -0.203 57.701 58.000 -0.161 0.000 1.196 219 F CB 1.353 40.337 39.000 -0.027 0.000 1.163 219 F HN 0.122 nan 8.300 nan 0.000 0.547 220 V N 4.929 124.848 119.914 0.008 0.000 3.147 220 V HA 0.801 4.921 4.120 0.000 0.000 0.299 220 V C -2.276 173.995 176.094 0.294 0.000 1.302 220 V CA -0.756 61.521 62.300 -0.039 0.000 1.015 220 V CB 2.177 33.962 31.823 -0.062 0.000 1.086 220 V HN 0.672 nan 8.190 nan 0.000 0.437 221 L N 5.204 126.677 121.223 0.418 0.000 2.830 221 L HA 0.672 5.012 4.340 0.000 0.000 0.259 221 L C -0.316 176.780 176.870 0.377 0.000 0.943 221 L CA 0.619 55.722 54.840 0.438 0.000 0.997 221 L CB 1.139 43.552 42.059 0.590 0.000 1.427 221 L HN 0.962 nan 8.230 nan 0.000 0.456 222 D N 2.412 122.949 120.400 0.228 0.000 3.955 222 D HA -0.330 4.310 4.640 0.000 0.000 0.142 222 D C 0.797 177.192 176.300 0.160 0.000 0.877 222 D CA 2.316 56.421 54.000 0.176 0.000 1.100 222 D CB -0.279 40.633 40.800 0.187 0.000 0.533 222 D HN 0.867 nan 8.370 nan 0.000 0.546 223 N N -0.305 118.495 118.700 0.167 0.000 2.463 223 N HA 0.097 4.837 4.740 0.000 0.000 0.181 223 N C 0.308 175.921 175.510 0.171 0.000 1.078 223 N CA 0.380 53.508 53.050 0.131 0.000 0.902 223 N CB -0.082 38.466 38.487 0.102 0.000 0.970 223 N HN 0.482 nan 8.380 nan 0.000 0.451 224 W N 2.488 123.830 121.300 0.070 0.000 2.316 224 W HA 0.368 5.028 4.660 0.000 0.000 0.321 224 W C -0.567 176.023 176.519 0.119 0.000 1.203 224 W CA -0.769 56.621 57.345 0.076 0.000 1.214 224 W CB 0.663 30.184 29.460 0.102 0.000 1.169 224 W HN 0.218 nan 8.180 nan 0.000 0.561 225 E N 4.207 123.771 120.200 -1.061 0.000 2.381 225 E HA 0.669 5.019 4.350 0.000 0.000 0.286 225 E C -1.964 174.091 176.600 -0.908 0.000 0.960 225 E CA -1.021 54.778 56.400 -1.001 0.000 0.793 225 E CB 1.008 30.471 29.700 -0.395 0.000 1.225 225 E HN 0.617 nan 8.360 nan 0.000 0.420 226 A N 2.578 124.943 122.820 -0.758 0.000 2.556 226 A HA 0.732 5.052 4.320 0.000 0.000 0.294 226 A C -1.319 176.218 177.584 -0.078 0.000 1.091 226 A CA -1.081 50.786 52.037 -0.284 0.000 0.704 226 A CB 1.567 20.534 19.000 -0.054 0.000 1.300 226 A HN 0.397 nan 8.150 nan 0.000 0.406 227 K N 0.661 121.052 120.400 -0.015 0.000 2.110 227 K HA 0.549 4.869 4.320 0.000 0.000 0.263 227 K C 0.576 177.237 176.600 0.101 0.000 0.975 227 K CA -0.178 56.137 56.287 0.046 0.000 0.895 227 K CB 1.183 33.681 32.500 -0.004 0.000 1.060 227 K HN 0.909 nan 8.250 nan 0.000 0.448 228 G N 0.154 109.048 108.800 0.156 0.000 2.594 228 G HA2 0.100 4.060 3.960 0.000 0.000 0.243 228 G HA3 0.100 4.060 3.960 0.000 0.000 0.243 228 G C -0.483 174.560 174.900 0.239 0.000 1.229 228 G CA -0.277 44.914 45.100 0.151 0.000 0.843 228 G HN 0.354 nan 8.290 nan 0.000 0.578 229 S N 0.600 116.514 115.700 0.356 0.000 2.448 229 S HA 0.743 5.213 4.470 0.000 0.000 0.320 229 S C -0.840 174.021 174.600 0.434 0.000 1.071 229 S CA -0.784 57.579 58.200 0.271 0.000 1.113 229 S CB -0.420 62.883 63.200 0.173 0.000 0.972 229 S HN 0.907 nan 8.310 nan 0.000 0.465 230 F N 1.176 121.176 119.950 0.083 0.000 2.744 230 F HA 0.674 5.202 4.527 0.000 0.000 0.311 230 F C -0.608 175.215 175.800 0.038 0.000 1.144 230 F CA -1.147 56.905 58.000 0.086 0.000 0.938 230 F CB 0.360 39.444 39.000 0.139 0.000 1.292 230 F HN 0.367 nan 8.300 nan 0.000 0.444 231 S N 0.541 116.241 115.700 0.000 0.000 2.745 231 S HA 0.388 4.859 4.470 0.000 0.000 0.292 231 S C 0.331 174.967 174.600 0.059 0.000 1.133 231 S CA -0.636 57.517 58.200 -0.078 0.000 0.998 231 S CB 1.709 64.907 63.200 -0.002 0.000 1.087 231 S HN 0.825 nan 8.310 nan 0.000 0.551 232 Q N 0.054 119.863 119.800 0.014 0.000 2.291 232 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 232 Q C 2.123 178.185 176.000 0.102 0.000 0.976 232 Q CA 1.209 57.058 55.803 0.076 0.000 0.875 232 Q CB -0.502 28.250 28.738 0.025 0.000 0.927 232 Q HN 0.872 nan 8.270 nan 0.000 0.450 233 A N 1.203 124.074 122.820 0.085 0.000 2.119 233 A HA -0.128 4.192 4.320 0.000 0.000 0.217 233 A C 1.189 178.831 177.584 0.096 0.000 1.153 233 A CA 1.020 53.103 52.037 0.077 0.000 0.692 233 A CB 0.044 19.078 19.000 0.058 0.000 0.799 233 A HN 0.186 nan 8.150 nan 0.000 0.458 234 D N -0.285 120.200 120.400 0.143 0.000 2.349 234 D HA 0.093 4.733 4.640 0.000 0.000 0.224 234 D C -0.019 176.328 176.300 0.078 0.000 1.029 234 D CA 0.345 54.415 54.000 0.116 0.000 0.879 234 D CB 0.202 41.120 40.800 0.197 0.000 0.906 234 D HN 0.166 nan 8.370 nan 0.000 0.528 235 V N 1.651 121.636 119.914 0.118 0.000 2.368 235 V HA 0.047 4.168 4.120 0.000 0.000 0.266 235 V C -0.092 176.051 176.094 0.082 0.000 1.045 235 V CA -0.624 61.720 62.300 0.073 0.000 0.899 235 V CB 0.756 32.637 31.823 0.098 0.000 1.006 235 V HN 0.084 nan 8.190 nan 0.000 0.470 236 H N 6.602 125.651 119.070 -0.035 0.000 2.652 236 H HA 0.358 4.914 4.556 0.000 0.000 0.298 236 H C 0.786 176.110 175.328 -0.008 0.000 1.076 236 H CA -0.454 55.581 56.048 -0.022 0.000 1.360 236 H CB 0.237 29.979 29.762 -0.034 0.000 1.421 236 H HN 0.496 nan 8.280 nan 0.000 0.464 237 R N 4.520 124.771 120.500 -0.414 0.000 3.266 237 R HA -0.305 4.035 4.340 0.000 0.000 0.245 237 R C 0.356 176.569 176.300 -0.144 0.000 0.941 237 R CA 1.232 57.145 56.100 -0.311 0.000 0.638 237 R CB -1.996 28.039 30.300 -0.442 0.000 1.019 237 R HN 1.046 nan 8.270 nan 0.000 0.462 238 Q N -2.920 116.834 119.800 -0.077 0.000 2.264 238 Q HA -0.279 4.061 4.340 0.000 0.000 0.207 238 Q C 0.880 176.865 176.000 -0.026 0.000 0.702 238 Q CA 1.823 57.604 55.803 -0.036 0.000 1.411 238 Q CB -1.319 27.399 28.738 -0.033 0.000 1.717 238 Q HN 0.576 nan 8.270 nan 0.000 0.683 239 V N -4.653 115.247 119.914 -0.024 0.000 3.176 239 V HA 0.816 4.936 4.120 0.000 0.000 0.332 239 V C -0.031 176.081 176.094 0.029 0.000 1.414 239 V CA 0.380 62.681 62.300 0.001 0.000 1.133 239 V CB 0.978 32.805 31.823 0.006 0.000 1.088 239 V HN 0.377 nan 8.190 nan 0.000 0.473 240 A N 0.568 123.408 122.820 0.033 0.000 2.555 240 A HA 0.839 5.159 4.320 0.000 0.000 0.297 240 A C -1.306 176.262 177.584 -0.027 0.000 1.060 240 A CA -0.411 51.645 52.037 0.033 0.000 0.710 240 A CB 1.466 20.529 19.000 0.105 0.000 1.282 240 A HN 0.333 nan 8.150 nan 0.000 0.399 241 I N 2.111 122.628 120.570 -0.089 0.000 2.436 241 I HA 0.466 4.636 4.170 0.000 0.000 0.289 241 I C -0.817 175.166 176.117 -0.223 0.000 1.010 241 I CA -1.032 60.163 61.300 -0.175 0.000 1.098 241 I CB 2.160 39.999 38.000 -0.268 0.000 1.266 241 I HN 0.346 nan 8.210 nan 0.000 0.434 242 V N 7.349 127.080 119.914 -0.304 0.000 2.357 242 V HA 0.511 4.631 4.120 0.000 0.000 0.284 242 V C -0.427 175.612 176.094 -0.092 0.000 1.018 242 V CA -0.465 61.557 62.300 -0.462 0.000 0.841 242 V CB 0.750 32.124 31.823 -0.749 0.000 0.991 242 V HN 0.616 nan 8.190 nan 0.000 0.437 243 F N 3.045 122.930 119.950 -0.109 0.000 2.726 243 F HA 0.897 5.424 4.527 0.000 0.000 0.324 243 F C -0.646 175.221 175.800 0.113 0.000 1.140 243 F CA -1.645 56.388 58.000 0.056 0.000 0.964 243 F CB 1.761 40.774 39.000 0.022 0.000 1.399 243 F HN 0.164 nan 8.300 nan 0.000 0.491 244 R N 0.643 121.403 120.500 0.434 0.000 2.599 244 R HA 0.491 4.831 4.340 0.000 0.000 0.295 244 R C -0.864 175.641 176.300 0.342 0.000 0.963 244 R CA -0.805 55.444 56.100 0.249 0.000 0.883 244 R CB 2.024 32.423 30.300 0.165 0.000 1.171 244 R HN 0.910 nan 8.270 nan 0.000 0.450 245 T N 1.023 115.679 114.554 0.170 0.000 2.940 245 T HA 0.199 4.549 4.350 0.000 0.000 0.309 245 T C -1.921 172.719 174.700 -0.100 0.000 1.056 245 T CA -1.132 60.909 62.100 -0.098 0.000 1.137 245 T CB 0.694 69.421 68.868 -0.235 0.000 0.976 245 T HN 0.310 nan 8.240 nan 0.000 0.547 246 P HA 0.366 nan 4.420 nan 0.000 0.281 246 P C -2.652 174.695 177.300 0.078 0.000 1.249 246 P CA -2.181 60.894 63.100 -0.042 0.000 0.810 246 P CB 0.432 32.104 31.700 -0.047 0.000 1.008 247 P HA 0.140 nan 4.420 nan 0.000 0.274 247 P C -0.652 176.615 177.300 -0.054 0.000 1.237 247 P CA -0.065 63.038 63.100 0.006 0.000 0.793 247 P CB 0.441 32.134 31.700 -0.011 0.000 0.977 248 F N 2.677 122.248 119.950 -0.633 0.000 2.379 248 F HA 0.288 4.815 4.527 0.000 0.000 0.332 248 F C -0.062 175.347 175.800 -0.652 0.000 1.096 248 F CA -1.408 55.985 58.000 -1.010 0.000 1.105 248 F CB 0.293 38.396 39.000 -1.496 0.000 1.189 248 F HN 0.042 nan 8.300 nan 0.000 0.515 249 L N 5.553 125.839 121.223 -1.561 0.000 2.500 249 L HA 0.371 4.711 4.340 0.000 0.000 0.272 249 L C 0.251 176.599 176.870 -0.869 0.000 1.149 249 L CA -0.648 53.609 54.840 -0.970 0.000 0.897 249 L CB -0.596 40.969 42.059 -0.823 0.000 1.178 249 L HN 0.718 nan 8.230 nan 0.000 0.473 250 R N 0.740 120.977 120.500 -0.437 0.000 4.143 250 R HA -0.163 4.178 4.340 0.000 0.000 0.287 250 R C -0.432 175.753 176.300 -0.193 0.000 0.241 250 R CA 0.637 56.575 56.100 -0.270 0.000 0.978 250 R CB -1.439 28.706 30.300 -0.259 0.000 1.123 250 R HN 0.950 nan 8.270 nan 0.000 0.499 251 D N -0.553 119.790 120.400 -0.096 0.000 2.643 251 D HA 0.765 5.405 4.640 0.000 0.000 0.283 251 D C -1.145 175.167 176.300 0.019 0.000 1.242 251 D CA -0.451 53.534 54.000 -0.024 0.000 0.863 251 D CB 1.524 42.306 40.800 -0.030 0.000 1.382 251 D HN 0.260 nan 8.370 nan 0.000 0.444 252 I N -0.677 119.912 120.570 0.032 0.000 3.354 252 I HA 0.406 4.576 4.170 0.000 0.000 0.316 252 I C 0.710 176.839 176.117 0.020 0.000 1.182 252 I CA -0.363 60.958 61.300 0.035 0.000 0.942 252 I CB 2.156 40.188 38.000 0.053 0.000 1.299 252 I HN 0.428 nan 8.210 nan 0.000 0.473 253 T N 0.494 115.058 114.554 0.017 0.000 2.971 253 T HA 0.423 4.774 4.350 0.000 0.000 0.252 253 T C -0.018 174.688 174.700 0.010 0.000 1.022 253 T CA 0.388 62.495 62.100 0.011 0.000 0.980 253 T CB -0.079 68.794 68.868 0.008 0.000 1.044 253 T HN 0.537 nan 8.240 nan 0.000 0.501 254 E N 1.451 121.658 120.200 0.011 0.000 2.317 254 E HA 0.398 4.749 4.350 0.000 0.000 0.270 254 E C -2.872 173.731 176.600 0.004 0.000 0.885 254 E CA -2.595 53.809 56.400 0.007 0.000 0.760 254 E CB 2.171 31.875 29.700 0.006 0.000 1.227 254 E HN 0.031 nan 8.360 nan 0.000 0.434 255 P HA -0.049 nan 4.420 nan 0.000 0.258 255 P C -0.851 176.441 177.300 -0.013 0.000 1.172 255 P CA 0.701 63.797 63.100 -0.006 0.000 0.762 255 P CB 0.176 31.865 31.700 -0.018 0.000 0.764 256 I N 3.348 123.905 120.570 -0.022 0.000 2.420 256 I HA 0.285 4.455 4.170 0.000 0.000 0.282 256 I C -0.101 175.993 176.117 -0.038 0.000 1.019 256 I CA -0.544 60.723 61.300 -0.055 0.000 1.130 256 I CB 1.119 39.031 38.000 -0.148 0.000 1.262 256 I HN 0.236 nan 8.210 nan 0.000 0.454 257 T N 6.040 120.589 114.554 -0.008 0.000 2.817 257 T HA 0.561 4.911 4.350 0.000 0.000 0.293 257 T C -0.004 174.747 174.700 0.086 0.000 0.964 257 T CA -0.330 61.786 62.100 0.027 0.000 1.085 257 T CB 1.177 70.051 68.868 0.010 0.000 0.921 257 T HN 0.529 nan 8.240 nan 0.000 0.502 258 V N 0.979 120.999 119.914 0.177 0.000 3.204 258 V HA 0.786 4.906 4.120 0.000 0.000 0.316 258 V C -0.754 175.478 176.094 0.231 0.000 1.160 258 V CA -1.375 61.090 62.300 0.275 0.000 1.044 258 V CB 1.803 33.943 31.823 0.528 0.000 1.136 258 V HN 0.775 nan 8.190 nan 0.000 0.455 259 K N 2.339 122.862 120.400 0.206 0.000 2.211 259 K HA 0.543 4.863 4.320 0.000 0.000 0.275 259 K C -0.778 175.824 176.600 0.002 0.000 1.024 259 K CA -0.220 56.123 56.287 0.093 0.000 0.887 259 K CB 1.461 33.999 32.500 0.063 0.000 1.084 259 K HN 0.950 nan 8.250 nan 0.000 0.463 260 M N 3.311 122.853 119.600 -0.097 0.000 2.364 260 M HA 0.224 4.704 4.480 0.000 0.000 0.334 260 M C -1.164 174.987 176.300 -0.247 0.000 1.107 260 M CA -0.178 54.909 55.300 -0.354 0.000 0.988 260 M CB 1.290 33.626 32.600 -0.439 0.000 1.673 260 M HN 0.638 nan 8.290 nan 0.000 0.441 261 Q N 3.903 123.527 119.800 -0.294 0.000 2.479 261 Q HA 0.459 4.799 4.340 0.000 0.000 0.276 261 Q C -2.030 173.858 176.000 -0.188 0.000 0.989 261 Q CA -1.043 54.649 55.803 -0.186 0.000 0.864 261 Q CB 1.476 30.140 28.738 -0.123 0.000 1.444 261 Q HN 0.720 nan 8.270 nan 0.000 0.388 262 L N 1.520 122.659 121.223 -0.140 0.000 2.417 262 L HA 0.577 4.917 4.340 0.000 0.000 0.268 262 L C 0.139 176.949 176.870 -0.099 0.000 1.158 262 L CA -0.223 54.542 54.840 -0.125 0.000 0.819 262 L CB 0.837 42.839 42.059 -0.096 0.000 1.112 262 L HN 0.631 nan 8.230 nan 0.000 0.458 263 R N 1.681 122.130 120.500 -0.084 0.000 2.651 263 R HA 0.416 4.756 4.340 0.000 0.000 0.278 263 R C -1.158 175.110 176.300 -0.053 0.000 1.010 263 R CA -0.894 55.164 56.100 -0.069 0.000 0.896 263 R CB 1.923 32.180 30.300 -0.071 0.000 1.211 263 R HN 0.526 nan 8.270 nan 0.000 0.456 264 R N 4.833 125.298 120.500 -0.057 0.000 2.272 264 R HA 0.300 4.640 4.340 0.000 0.000 0.323 264 R C -2.085 174.186 176.300 -0.048 0.000 1.002 264 R CA -1.975 54.095 56.100 -0.051 0.000 0.900 264 R CB 1.188 31.448 30.300 -0.066 0.000 1.151 264 R HN 0.362 nan 8.270 nan 0.000 0.507 265 P HA -0.317 nan 4.420 nan 0.000 0.214 265 P C 1.261 178.541 177.300 -0.034 0.000 1.172 265 P CA 2.268 65.346 63.100 -0.037 0.000 0.925 265 P CB 0.139 31.818 31.700 -0.034 0.000 0.793 266 S N 0.076 115.757 115.700 -0.031 0.000 2.393 266 S HA -0.276 4.194 4.470 0.000 0.000 0.234 266 S C 1.375 175.960 174.600 -0.026 0.000 1.064 266 S CA 2.334 60.519 58.200 -0.025 0.000 1.088 266 S CB -1.622 61.565 63.200 -0.022 0.000 0.939 266 S HN 0.351 nan 8.310 nan 0.000 0.448 267 D N -1.214 119.160 120.400 -0.043 0.000 2.503 267 D HA 0.178 4.819 4.640 0.000 0.000 0.218 267 D C 0.299 176.568 176.300 -0.052 0.000 1.183 267 D CA -0.033 53.940 54.000 -0.046 0.000 0.827 267 D CB -0.344 40.410 40.800 -0.076 0.000 1.034 267 D HN 0.253 nan 8.370 nan 0.000 0.510 268 Q N -0.710 119.060 119.800 -0.050 0.000 2.468 268 Q HA -0.248 4.092 4.340 0.000 0.000 0.256 268 Q C -0.314 175.651 176.000 -0.059 0.000 0.984 268 Q CA 1.207 56.980 55.803 -0.049 0.000 1.110 268 Q CB -1.996 26.720 28.738 -0.037 0.000 1.527 268 Q HN 0.563 nan 8.270 nan 0.000 0.535 269 E N 0.101 120.253 120.200 -0.080 0.000 2.383 269 E HA 0.468 4.818 4.350 0.000 0.000 0.264 269 E C -0.809 175.744 176.600 -0.078 0.000 1.050 269 E CA -0.298 56.047 56.400 -0.091 0.000 0.896 269 E CB 1.220 30.834 29.700 -0.142 0.000 0.982 269 E HN 0.108 nan 8.360 nan 0.000 0.424 270 V N 2.922 122.795 119.914 -0.068 0.000 3.001 270 V HA 0.552 4.672 4.120 0.000 0.000 0.314 270 V C -0.317 175.741 176.094 -0.061 0.000 1.099 270 V CA -0.097 62.164 62.300 -0.065 0.000 0.989 270 V CB 2.159 33.947 31.823 -0.058 0.000 1.040 270 V HN 0.920 nan 8.190 nan 0.000 0.434 271 S N 2.940 118.602 115.700 -0.064 0.000 2.681 271 S HA 0.467 4.937 4.470 0.000 0.000 0.270 271 S C -0.060 174.511 174.600 -0.048 0.000 1.209 271 S CA -0.387 57.780 58.200 -0.055 0.000 0.988 271 S CB 1.111 64.275 63.200 -0.059 0.000 1.006 271 S HN 0.867 nan 8.310 nan 0.000 0.558 272 E N 1.147 121.324 120.200 -0.038 0.000 2.384 272 E HA 0.274 4.624 4.350 0.000 0.000 0.266 272 E C -2.268 174.310 176.600 -0.037 0.000 1.012 272 E CA -1.765 54.616 56.400 -0.031 0.000 0.901 272 E CB 0.184 29.871 29.700 -0.022 0.000 0.967 272 E HN 0.403 nan 8.360 nan 0.000 0.435 273 P HA 0.056 nan 4.420 nan 0.000 0.272 273 P C -0.863 176.420 177.300 -0.028 0.000 1.254 273 P CA 0.106 63.184 63.100 -0.037 0.000 0.795 273 P CB 0.465 32.153 31.700 -0.020 0.000 1.022 274 M N 0.426 120.009 119.600 -0.027 0.000 2.365 274 M HA 0.270 4.750 4.480 0.000 0.000 0.287 274 M C -1.753 174.557 176.300 0.017 0.000 1.154 274 M CA -0.756 54.539 55.300 -0.008 0.000 0.941 274 M CB 1.851 34.444 32.600 -0.012 0.000 1.704 274 M HN 0.097 nan 8.290 nan 0.000 0.479 275 D N 3.593 124.007 120.400 0.024 0.000 2.383 275 D HA 0.265 4.905 4.640 0.000 0.000 0.252 275 D C -1.447 174.892 176.300 0.065 0.000 1.166 275 D CA 0.780 54.805 54.000 0.042 0.000 0.879 275 D CB 0.510 41.314 40.800 0.008 0.000 1.164 275 D HN 0.400 nan 8.370 nan 0.000 0.462 276 F N 2.723 122.655 119.950 -0.030 0.000 2.499 276 F HA 0.341 4.868 4.527 0.000 0.000 0.333 276 F C -0.317 175.422 175.800 -0.102 0.000 1.138 276 F CA -0.930 57.042 58.000 -0.046 0.000 0.945 276 F CB 0.917 39.922 39.000 0.009 0.000 1.181 276 F HN 0.060 nan 8.300 nan 0.000 0.435 277 R N 5.486 125.701 120.500 -0.475 0.000 2.221 277 R HA 0.256 4.596 4.340 0.000 0.000 0.327 277 R C -1.429 174.717 176.300 -0.257 0.000 1.033 277 R CA -0.685 55.261 56.100 -0.256 0.000 0.887 277 R CB 0.872 31.048 30.300 -0.206 0.000 1.057 277 R HN 0.536 nan 8.270 nan 0.000 0.455 278 Y N 2.807 123.118 120.300 0.017 0.000 2.309 278 Y HA 0.257 4.807 4.550 0.000 0.000 0.327 278 Y C 0.438 176.317 175.900 -0.035 0.000 1.172 278 Y CA -0.177 57.955 58.100 0.053 0.000 1.280 278 Y CB 0.897 39.300 38.460 -0.095 0.000 1.234 278 Y HN 0.301 nan 8.280 nan 0.000 0.512 279 L N 5.934 127.273 121.223 0.194 0.000 2.342 279 L HA 0.534 4.874 4.340 0.000 0.000 0.271 279 L C -2.400 174.516 176.870 0.077 0.000 1.008 279 L CA -2.379 52.513 54.840 0.086 0.000 0.818 279 L CB 2.022 44.106 42.059 0.043 0.000 1.296 279 L HN 0.410 nan 8.230 nan 0.000 0.427 280 P HA 0.086 nan 4.420 nan 0.000 0.276 280 P C -1.236 176.082 177.300 0.030 0.000 1.230 280 P CA -0.426 62.693 63.100 0.032 0.000 0.776 280 P CB 0.751 32.463 31.700 0.020 0.000 0.888 281 D N 0.000 120.417 120.400 0.028 0.000 6.856 281 D HA 0.000 4.640 4.640 0.000 0.000 0.175 281 D CA 0.000 54.015 54.000 0.025 0.000 0.868 281 D CB 0.000 40.813 40.800 0.021 0.000 0.688 281 D HN 0.000 nan 8.370 nan 0.000 0.683