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 2xr8_1_T DATA FIRST_RESID 9 DATA SEQUENCE FKTFEWPSKA AGLELQNEIE QFYYREAQLL DHRAYEAWFA LLDKDIHYFM DATA SEQUENCE PLRTNRMIRE GELEYSGDQD LAHFDETHET MYGRIRKVTS DVGWAENPPS DATA SEQUENCE RTRHLVSNVI VKETATPDTF EVNSAFILYR NRLERQVDIF AGERRDVLRR DATA SEQUENCE ADNNLGFSIA KRTILLDAST LLSNNLSMFF 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.792 175.800 -0.013 0.000 0.967 9 F CA 0.000 57.938 58.000 -0.103 0.000 1.383 9 F CB 0.000 38.795 39.000 -0.342 0.000 1.145 10 K N 1.500 122.041 120.400 0.235 0.000 1.662 10 K HA -0.198 4.122 4.320 0.000 0.000 0.637 10 K C -0.578 176.118 176.600 0.160 0.000 1.779 10 K CA 1.269 57.655 56.287 0.164 0.000 1.097 10 K CB -2.142 30.414 32.500 0.093 0.000 1.876 10 K HN 0.224 nan 8.250 nan 0.000 0.629 11 T N 0.909 115.534 114.554 0.118 0.000 2.933 11 T HA 0.163 4.514 4.350 0.000 0.000 0.306 11 T C 0.314 175.084 174.700 0.118 0.000 1.045 11 T CA 0.108 62.288 62.100 0.133 0.000 1.143 11 T CB -0.162 68.748 68.868 0.070 0.000 1.003 11 T HN 0.334 nan 8.240 nan 0.000 0.540 12 F N 2.361 122.354 119.950 0.072 0.000 2.529 12 F HA 0.131 4.658 4.527 0.000 0.000 0.365 12 F C 0.936 176.686 175.800 -0.083 0.000 1.102 12 F CA -0.592 57.448 58.000 0.067 0.000 1.271 12 F CB 0.357 39.460 39.000 0.172 0.000 1.120 12 F HN 0.561 nan 8.300 nan 0.000 0.579 13 E N 7.186 126.942 120.200 -0.740 0.000 1.861 13 E HA 0.026 4.376 4.350 0.000 0.000 0.263 13 E C -1.161 175.135 176.600 -0.507 0.000 1.137 13 E CA -0.395 55.607 56.400 -0.664 0.000 0.944 13 E CB -0.032 29.360 29.700 -0.514 0.000 1.092 13 E HN 0.507 nan 8.360 nan 0.000 0.420 14 W N 3.785 125.064 121.300 -0.034 0.000 2.181 14 W HA 0.288 4.948 4.660 0.000 0.000 0.335 14 W C -2.169 174.373 176.519 0.039 0.000 1.310 14 W CA -2.675 54.733 57.345 0.105 0.000 1.226 14 W CB -0.449 29.118 29.460 0.178 0.000 1.155 14 W HN 0.191 nan 8.180 nan 0.000 0.565 15 P HA 0.058 nan 4.420 nan 0.000 0.271 15 P C 0.474 177.922 177.300 0.246 0.000 1.218 15 P CA -0.085 63.127 63.100 0.187 0.000 0.780 15 P CB 1.511 33.308 31.700 0.161 0.000 0.901 16 S N 1.425 117.223 115.700 0.164 0.000 2.351 16 S HA -0.129 4.341 4.470 0.000 0.000 0.220 16 S C 0.736 175.416 174.600 0.133 0.000 1.035 16 S CA 1.303 59.598 58.200 0.158 0.000 1.031 16 S CB -0.410 62.848 63.200 0.096 0.000 0.928 16 S HN 0.512 nan 8.310 nan 0.000 0.433 17 K N 1.886 122.347 120.400 0.102 0.000 2.379 17 K HA 0.430 4.750 4.320 0.000 0.000 0.284 17 K C -0.118 176.541 176.600 0.098 0.000 1.044 17 K CA -0.399 55.939 56.287 0.084 0.000 0.974 17 K CB 0.724 33.264 32.500 0.068 0.000 0.962 17 K HN 0.309 nan 8.250 nan 0.000 0.474 18 A N 2.679 125.547 122.820 0.081 0.000 2.406 18 A HA 0.419 4.739 4.320 0.000 0.000 0.243 18 A C 0.207 177.831 177.584 0.068 0.000 1.082 18 A CA -0.313 51.770 52.037 0.076 0.000 0.786 18 A CB 0.293 19.318 19.000 0.043 0.000 1.029 18 A HN 0.827 nan 8.150 nan 0.000 0.495 19 A N 0.958 123.818 122.820 0.067 0.000 2.466 19 A HA 0.493 4.813 4.320 0.000 0.000 0.238 19 A C 1.085 178.683 177.584 0.024 0.000 1.074 19 A CA 0.268 52.333 52.037 0.046 0.000 0.774 19 A CB -0.529 18.482 19.000 0.019 0.000 1.015 19 A HN 1.922 nan 8.150 nan 0.000 0.498 20 G N -0.551 108.261 108.800 0.020 0.000 2.690 20 G HA2 0.313 4.273 3.960 0.000 0.000 0.239 20 G HA3 0.313 4.273 3.960 0.000 0.000 0.239 20 G C 0.863 175.763 174.900 -0.001 0.000 1.233 20 G CA -0.373 44.735 45.100 0.013 0.000 0.847 20 G HN 0.724 nan 8.290 nan 0.000 0.588 21 L N 0.073 121.298 121.223 0.003 0.000 2.093 21 L HA -0.072 4.268 4.340 0.000 0.000 0.208 21 L C 2.851 179.718 176.870 -0.005 0.000 1.085 21 L CA 1.372 56.212 54.840 0.001 0.000 0.755 21 L CB -0.308 41.755 42.059 0.007 0.000 0.904 21 L HN 0.692 nan 8.230 nan 0.000 0.435 22 E N -0.074 120.124 120.200 -0.003 0.000 2.072 22 E HA -0.240 4.110 4.350 0.000 0.000 0.191 22 E C 2.070 178.659 176.600 -0.019 0.000 0.985 22 E CA 0.854 57.252 56.400 -0.004 0.000 0.801 22 E CB -0.086 29.616 29.700 0.003 0.000 0.750 22 E HN 0.204 nan 8.360 nan 0.000 0.452 23 L N 1.312 122.511 121.223 -0.040 0.000 2.046 23 L HA -0.229 4.111 4.340 0.000 0.000 0.208 23 L C 2.402 179.190 176.870 -0.137 0.000 1.077 23 L CA 1.797 56.574 54.840 -0.104 0.000 0.747 23 L CB -0.413 41.560 42.059 -0.142 0.000 0.896 23 L HN 0.026 nan 8.230 nan 0.000 0.432 24 Q N -0.175 119.571 119.800 -0.090 0.000 2.061 24 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 24 Q C 2.202 178.154 176.000 -0.081 0.000 0.984 24 Q CA 2.277 58.031 55.803 -0.082 0.000 0.846 24 Q CB -0.555 28.161 28.738 -0.037 0.000 0.902 24 Q HN 0.642 nan 8.270 nan 0.000 0.421 25 N N -0.323 118.349 118.700 -0.046 0.000 2.084 25 N HA -0.183 4.557 4.740 0.000 0.000 0.190 25 N C 1.509 176.992 175.510 -0.044 0.000 1.030 25 N CA 1.449 54.480 53.050 -0.031 0.000 0.849 25 N CB -0.002 38.487 38.487 0.004 0.000 1.012 25 N HN 0.399 nan 8.380 nan 0.000 0.423 26 E N 0.278 120.469 120.200 -0.015 0.000 2.085 26 E HA -0.164 4.186 4.350 0.000 0.000 0.194 26 E C 2.056 178.680 176.600 0.039 0.000 0.994 26 E CA 1.054 57.500 56.400 0.077 0.000 0.801 26 E CB 0.008 29.809 29.700 0.168 0.000 0.743 26 E HN 0.444 nan 8.360 nan 0.000 0.453 27 I N 0.695 121.135 120.570 -0.217 0.000 2.406 27 I HA -0.179 3.991 4.170 0.000 0.000 0.249 27 I C 2.181 178.082 176.117 -0.360 0.000 1.122 27 I CA 0.786 61.782 61.300 -0.507 0.000 1.431 27 I CB -0.044 37.570 38.000 -0.643 0.000 1.087 27 I HN 0.053 nan 8.210 nan 0.000 0.424 28 E N 0.433 120.463 120.200 -0.282 0.000 2.031 28 E HA -0.255 4.095 4.350 0.000 0.000 0.193 28 E C 2.219 178.327 176.600 -0.821 0.000 0.994 28 E CA 1.076 57.191 56.400 -0.474 0.000 0.800 28 E CB -0.050 29.407 29.700 -0.405 0.000 0.752 28 E HN 0.396 nan 8.360 nan 0.000 0.447 29 Q N 0.048 119.585 119.800 -0.437 0.000 2.112 29 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 29 Q C 2.086 178.050 176.000 -0.060 0.000 0.987 29 Q CA 1.199 56.894 55.803 -0.179 0.000 0.858 29 Q CB -0.568 28.181 28.738 0.019 0.000 0.905 29 Q HN 0.316 nan 8.270 nan 0.000 0.420 30 F N 0.620 120.463 119.950 -0.179 0.000 2.091 30 F HA -0.304 4.223 4.527 -0.000 0.000 0.299 30 F C 1.911 177.652 175.800 -0.098 0.000 1.103 30 F CA 1.480 59.398 58.000 -0.136 0.000 1.228 30 F CB -0.498 38.346 39.000 -0.259 0.000 0.984 30 F HN 0.010 nan 8.300 nan 0.000 0.477 31 Y N -0.679 119.480 120.300 -0.235 0.000 2.242 31 Y HA -0.210 4.340 4.550 0.000 0.000 0.291 31 Y C 2.421 178.289 175.900 -0.053 0.000 1.137 31 Y CA 1.341 59.300 58.100 -0.235 0.000 1.181 31 Y CB -1.413 37.003 38.460 -0.073 0.000 0.989 31 Y HN 0.121 nan 8.280 nan 0.000 0.527 32 Y N -0.084 120.267 120.300 0.086 0.000 2.181 32 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 32 Y C 2.450 178.343 175.900 -0.011 0.000 1.146 32 Y CA 0.871 58.998 58.100 0.044 0.000 1.164 32 Y CB -1.105 37.386 38.460 0.053 0.000 0.982 32 Y HN 0.052 nan 8.280 nan 0.000 0.515 33 R N 0.043 120.608 120.500 0.109 0.000 2.081 33 R HA -0.159 4.181 4.340 0.000 0.000 0.235 33 R C 2.258 178.524 176.300 -0.056 0.000 1.131 33 R CA 1.425 57.534 56.100 0.016 0.000 0.960 33 R CB -0.397 29.903 30.300 -0.001 0.000 0.856 33 R HN 0.396 nan 8.270 nan 0.000 0.436 34 E N 0.659 120.749 120.200 -0.182 0.000 2.085 34 E HA -0.229 4.121 4.350 0.000 0.000 0.194 34 E C 1.917 178.459 176.600 -0.096 0.000 0.994 34 E CA 1.318 57.628 56.400 -0.150 0.000 0.801 34 E CB -0.035 29.509 29.700 -0.260 0.000 0.743 34 E HN 0.391 nan 8.360 nan 0.000 0.453 35 A N 0.878 123.650 122.820 -0.080 0.000 1.902 35 A HA -0.205 4.115 4.320 0.000 0.000 0.217 35 A C 2.139 179.673 177.584 -0.084 0.000 1.181 35 A CA 1.257 53.212 52.037 -0.137 0.000 0.623 35 A CB -0.439 18.580 19.000 0.031 0.000 0.818 35 A HN 0.238 nan 8.150 nan 0.000 0.443 36 Q N -0.258 119.545 119.800 0.005 0.000 2.124 36 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 36 Q C 2.181 178.212 176.000 0.052 0.000 0.977 36 Q CA 1.265 57.111 55.803 0.071 0.000 0.850 36 Q CB -0.459 28.309 28.738 0.050 0.000 0.901 36 Q HN 0.750 nan 8.270 nan 0.000 0.429 37 L N -0.082 121.130 121.223 -0.020 0.000 1.989 37 L HA -0.222 4.118 4.340 0.000 0.000 0.211 37 L C 2.472 179.243 176.870 -0.165 0.000 1.071 37 L CA 1.081 55.896 54.840 -0.042 0.000 0.749 37 L CB -0.592 41.485 42.059 0.029 0.000 0.890 37 L HN 0.193 nan 8.230 nan 0.000 0.431 38 L N -0.589 120.462 121.223 -0.286 0.000 2.056 38 L HA -0.209 4.131 4.340 0.000 0.000 0.207 38 L C 2.186 178.876 176.870 -0.299 0.000 1.078 38 L CA 1.020 55.584 54.840 -0.460 0.000 0.749 38 L CB -0.584 41.035 42.059 -0.733 0.000 0.901 38 L HN 0.265 nan 8.230 nan 0.000 0.433 39 D N -1.269 119.028 120.400 -0.171 0.000 2.219 39 D HA -0.137 4.503 4.640 0.000 0.000 0.205 39 D C 1.692 177.823 176.300 -0.281 0.000 0.970 39 D CA 1.177 55.098 54.000 -0.133 0.000 0.851 39 D CB -0.076 40.683 40.800 -0.069 0.000 0.943 39 D HN 0.407 nan 8.370 nan 0.000 0.488 40 H N -0.200 118.794 119.070 -0.126 0.000 2.520 40 H HA 0.298 4.854 4.556 0.000 0.000 0.284 40 H C 0.173 175.398 175.328 -0.173 0.000 1.037 40 H CA -0.042 55.941 56.048 -0.108 0.000 1.168 40 H CB 0.553 30.272 29.762 -0.072 0.000 1.497 40 H HN 0.011 nan 8.280 nan 0.000 0.547 41 R N -0.235 120.102 120.500 -0.271 0.000 3.656 41 R HA -0.147 4.193 4.340 0.000 0.000 0.297 41 R C 0.161 176.115 176.300 -0.578 0.000 1.166 41 R CA 0.503 56.243 56.100 -0.600 0.000 0.799 41 R CB -1.918 28.263 30.300 -0.198 0.000 1.285 41 R HN 0.271 nan 8.270 nan 0.000 0.477 42 A N 0.419 123.020 122.820 -0.364 0.000 3.004 42 A HA 0.306 4.626 4.320 0.000 0.000 0.286 42 A C 0.684 178.207 177.584 -0.101 0.000 1.632 42 A CA -0.321 51.629 52.037 -0.145 0.000 1.339 42 A CB -0.420 18.557 19.000 -0.039 0.000 1.136 42 A HN 0.426 nan 8.150 nan 0.000 0.577 43 Y N 0.094 120.438 120.300 0.075 0.000 2.314 43 Y HA -0.131 4.419 4.550 0.000 0.000 0.293 43 Y C 2.287 178.295 175.900 0.179 0.000 1.129 43 Y CA 1.382 59.533 58.100 0.085 0.000 1.201 43 Y CB 0.180 38.645 38.460 0.009 0.000 0.999 43 Y HN 0.529 nan 8.280 nan 0.000 0.541 44 E N 0.084 120.455 120.200 0.285 0.000 2.072 44 E HA -0.133 4.217 4.350 0.000 0.000 0.190 44 E C 2.396 179.138 176.600 0.237 0.000 0.982 44 E CA 0.979 57.537 56.400 0.264 0.000 0.803 44 E CB -0.301 29.515 29.700 0.192 0.000 0.755 44 E HN 0.438 nan 8.360 nan 0.000 0.453 45 A N 0.245 123.169 122.820 0.173 0.000 2.015 45 A HA -0.154 4.166 4.320 0.000 0.000 0.219 45 A C 1.908 179.579 177.584 0.145 0.000 1.163 45 A CA 1.052 53.164 52.037 0.125 0.000 0.646 45 A CB -0.775 18.275 19.000 0.083 0.000 0.806 45 A HN 0.411 nan 8.150 nan 0.000 0.448 46 W N -0.824 120.481 121.300 0.008 0.000 2.443 46 W HA -0.044 4.616 4.660 -0.000 0.000 0.296 46 W C 1.651 178.188 176.519 0.030 0.000 1.202 46 W CA 1.283 58.614 57.345 -0.023 0.000 1.312 46 W CB -0.393 29.007 29.460 -0.101 0.000 1.120 46 W HN 0.312 nan 8.180 nan 0.000 0.536 47 F N 1.560 121.482 119.950 -0.046 0.000 2.269 47 F HA -0.102 4.425 4.527 -0.000 0.000 0.301 47 F C 2.194 177.883 175.800 -0.184 0.000 1.082 47 F CA 1.976 59.845 58.000 -0.218 0.000 1.360 47 F CB -0.791 38.210 39.000 0.001 0.000 1.041 47 F HN -0.064 nan 8.300 nan 0.000 0.512 48 A N 0.388 123.149 122.820 -0.097 0.000 2.024 48 A HA -0.152 4.168 4.320 0.000 0.000 0.220 48 A C 2.174 179.632 177.584 -0.210 0.000 1.164 48 A CA 1.712 53.671 52.037 -0.131 0.000 0.643 48 A CB -1.133 17.858 19.000 -0.015 0.000 0.806 48 A HN 0.495 nan 8.150 nan 0.000 0.451 49 L N -0.487 120.578 121.223 -0.264 0.000 2.376 49 L HA 0.057 4.397 4.340 0.000 0.000 0.219 49 L C 0.187 176.907 176.870 -0.250 0.000 1.133 49 L CA -0.056 54.665 54.840 -0.198 0.000 0.816 49 L CB -0.511 41.450 42.059 -0.163 0.000 0.933 49 L HN 0.266 nan 8.230 nan 0.000 0.449 50 L N 0.886 121.857 121.223 -0.419 0.000 2.313 50 L HA 0.181 4.522 4.340 0.000 0.000 0.282 50 L C -0.295 176.441 176.870 -0.223 0.000 1.092 50 L CA -0.538 54.101 54.840 -0.335 0.000 0.831 50 L CB 0.396 42.170 42.059 -0.475 0.000 1.159 50 L HN -0.008 nan 8.230 nan 0.000 0.442 51 D N 3.031 123.346 120.400 -0.142 0.000 2.399 51 D HA 0.026 4.667 4.640 0.000 0.000 0.241 51 D C 1.005 177.168 176.300 -0.228 0.000 1.133 51 D CA -0.020 53.880 54.000 -0.166 0.000 0.890 51 D CB 1.234 41.979 40.800 -0.092 0.000 1.201 51 D HN 0.395 nan 8.370 nan 0.000 0.432 52 K N 0.803 120.957 120.400 -0.411 0.000 2.360 52 K HA -0.106 4.214 4.320 0.000 0.000 0.201 52 K C 0.764 177.268 176.600 -0.161 0.000 1.046 52 K CA 0.809 56.760 56.287 -0.561 0.000 0.945 52 K CB 0.134 32.325 32.500 -0.516 0.000 0.750 52 K HN 0.507 nan 8.250 nan 0.000 0.464 53 D N 0.698 121.048 120.400 -0.084 0.000 2.336 53 D HA -0.008 4.632 4.640 0.000 0.000 0.228 53 D C 0.556 176.896 176.300 0.067 0.000 1.120 53 D CA -0.187 53.812 54.000 -0.001 0.000 0.839 53 D CB -0.180 40.609 40.800 -0.017 0.000 0.932 53 D HN 0.127 nan 8.370 nan 0.000 0.509 54 I N 0.963 121.594 120.570 0.102 0.000 2.754 54 I HA -0.028 4.142 4.170 0.000 0.000 0.285 54 I C -0.351 175.934 176.117 0.279 0.000 1.166 54 I CA 0.070 61.475 61.300 0.175 0.000 1.417 54 I CB 0.632 38.735 38.000 0.172 0.000 1.382 54 I HN 0.088 nan 8.210 nan 0.000 0.588 55 H N 7.175 126.353 119.070 0.181 0.000 2.823 55 H HA 0.215 4.771 4.556 0.000 0.000 0.332 55 H C -1.984 173.526 175.328 0.304 0.000 0.980 55 H CA -0.680 55.494 56.048 0.210 0.000 1.286 55 H CB 1.227 31.064 29.762 0.124 0.000 1.541 55 H HN 0.616 nan 8.280 nan 0.000 0.521 56 Y N 6.746 127.032 120.300 -0.024 0.000 2.402 56 Y HA 0.281 4.831 4.550 0.000 0.000 0.332 56 Y C -1.782 174.184 175.900 0.110 0.000 0.960 56 Y CA -0.833 57.318 58.100 0.085 0.000 1.228 56 Y CB 0.417 38.977 38.460 0.168 0.000 1.120 56 Y HN 0.494 nan 8.280 nan 0.000 0.491 57 F N 7.722 127.523 119.950 -0.249 0.000 2.518 57 F HA 0.551 5.078 4.527 -0.000 0.000 0.323 57 F C -1.323 174.454 175.800 -0.039 0.000 1.129 57 F CA -1.454 56.482 58.000 -0.107 0.000 0.920 57 F CB 1.593 40.520 39.000 -0.121 0.000 1.160 57 F HN 0.483 nan 8.300 nan 0.000 0.440 58 M N 10.073 129.489 119.600 -0.308 0.000 1.987 58 M HA 0.415 4.895 4.480 0.000 0.000 0.298 58 M C -2.765 173.266 176.300 -0.447 0.000 0.892 58 M CA -1.970 53.148 55.300 -0.303 0.000 0.885 58 M CB 1.274 33.910 32.600 0.060 0.000 1.469 58 M HN 0.238 nan 8.290 nan 0.000 0.389 59 P HA 0.168 nan 4.420 nan 0.000 0.272 59 P C -0.987 176.263 177.300 -0.084 0.000 1.240 59 P CA -0.209 62.632 63.100 -0.433 0.000 0.791 59 P CB 0.723 32.326 31.700 -0.162 0.000 0.978 60 L N 1.520 122.676 121.223 -0.111 0.000 2.395 60 L HA 0.401 4.741 4.340 0.000 0.000 0.269 60 L C 1.207 178.059 176.870 -0.031 0.000 1.133 60 L CA -0.375 54.403 54.840 -0.103 0.000 0.812 60 L CB 0.136 42.084 42.059 -0.185 0.000 1.125 60 L HN 0.261 nan 8.230 nan 0.000 0.452 61 R N 0.759 121.220 120.500 -0.065 0.000 2.494 61 R HA 0.517 4.857 4.340 0.000 0.000 0.305 61 R C -0.606 175.617 176.300 -0.129 0.000 0.959 61 R CA -0.585 55.383 56.100 -0.220 0.000 0.864 61 R CB 2.094 32.212 30.300 -0.303 0.000 1.159 61 R HN 0.724 nan 8.270 nan 0.000 0.446 62 T N -0.926 113.547 114.554 -0.136 0.000 2.940 62 T HA 0.360 4.710 4.350 0.000 0.000 0.288 62 T C -0.064 174.591 174.700 -0.075 0.000 1.033 62 T CA -1.156 60.899 62.100 -0.076 0.000 1.033 62 T CB 1.322 70.164 68.868 -0.044 0.000 1.079 62 T HN 0.341 nan 8.240 nan 0.000 0.496 63 N N 2.742 121.413 118.700 -0.047 0.000 2.401 63 N HA 0.247 4.987 4.740 0.000 0.000 0.255 63 N C -0.374 175.121 175.510 -0.025 0.000 1.110 63 N CA -0.386 52.642 53.050 -0.037 0.000 0.949 63 N CB 0.599 39.070 38.487 -0.027 0.000 1.110 63 N HN 0.385 nan 8.380 nan 0.000 0.490 64 R N 1.600 122.087 120.500 -0.022 0.000 2.750 64 R HA 0.445 4.785 4.340 0.000 0.000 0.281 64 R C 0.301 176.599 176.300 -0.002 0.000 0.972 64 R CA -0.839 55.256 56.100 -0.009 0.000 0.912 64 R CB 1.422 31.719 30.300 -0.005 0.000 1.187 64 R HN 0.381 nan 8.270 nan 0.000 0.464 65 M N 2.596 122.197 119.600 0.002 0.000 2.245 65 M HA 0.118 4.598 4.480 0.000 0.000 0.344 65 M C 1.929 178.235 176.300 0.011 0.000 1.170 65 M CA 0.124 55.427 55.300 0.005 0.000 1.135 65 M CB 0.116 32.719 32.600 0.006 0.000 1.574 65 M HN 0.588 nan 8.290 nan 0.000 0.452 66 I N 2.091 122.669 120.570 0.013 0.000 2.185 66 I HA -0.400 3.770 4.170 0.000 0.000 0.246 66 I C 2.338 178.467 176.117 0.020 0.000 1.088 66 I CA 1.816 63.127 61.300 0.018 0.000 1.347 66 I CB -0.488 37.523 38.000 0.018 0.000 1.041 66 I HN 0.725 nan 8.210 nan 0.000 0.415 67 R N 1.442 121.952 120.500 0.016 0.000 2.241 67 R HA -0.117 4.223 4.340 0.000 0.000 0.224 67 R C 0.769 177.080 176.300 0.018 0.000 1.101 67 R CA 1.389 57.499 56.100 0.016 0.000 0.995 67 R CB -0.375 29.932 30.300 0.012 0.000 0.870 67 R HN 0.433 nan 8.270 nan 0.000 0.463 68 E N 0.098 120.309 120.200 0.019 0.000 3.157 68 E HA 0.138 4.488 4.350 0.000 0.000 0.203 68 E C 0.558 177.175 176.600 0.029 0.000 0.982 68 E CA -0.146 56.267 56.400 0.022 0.000 1.217 68 E CB 1.323 31.033 29.700 0.017 0.000 1.123 68 E HN 0.537 nan 8.360 nan 0.000 0.457 69 G N 1.717 110.539 108.800 0.036 0.000 2.471 69 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 69 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 69 G C 1.400 176.346 174.900 0.077 0.000 1.125 69 G CA 0.389 45.519 45.100 0.050 0.000 0.775 69 G HN 0.271 nan 8.290 nan 0.000 0.548 70 E N 0.804 121.045 120.200 0.068 0.000 2.511 70 E HA -0.006 4.344 4.350 0.000 0.000 0.196 70 E C 1.450 178.105 176.600 0.093 0.000 1.066 70 E CA 0.194 56.643 56.400 0.082 0.000 0.871 70 E CB -0.310 29.421 29.700 0.051 0.000 0.863 70 E HN 0.461 nan 8.360 nan 0.000 0.520 71 L N 0.884 122.152 121.223 0.076 0.000 2.872 71 L HA 0.263 4.603 4.340 0.000 0.000 0.245 71 L C 2.044 178.952 176.870 0.064 0.000 1.211 71 L CA -0.156 54.727 54.840 0.071 0.000 1.013 71 L CB 0.117 42.202 42.059 0.044 0.000 1.326 71 L HN 0.032 nan 8.230 nan 0.000 0.525 72 E N 0.517 120.764 120.200 0.077 0.000 2.072 72 E HA -0.095 4.255 4.350 0.000 0.000 0.190 72 E C -0.132 176.391 176.600 -0.128 0.000 0.982 72 E CA 0.918 57.292 56.400 -0.045 0.000 0.803 72 E CB 0.298 29.950 29.700 -0.080 0.000 0.755 72 E HN 0.353 nan 8.360 nan 0.000 0.453 73 Y N 0.689 121.072 120.300 0.137 0.000 2.387 73 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 73 Y C 0.470 176.462 175.900 0.153 0.000 1.133 73 Y CA -0.963 57.244 58.100 0.178 0.000 1.152 73 Y CB 1.584 40.262 38.460 0.364 0.000 1.215 73 Y HN -0.076 nan 8.280 nan 0.000 0.466 74 S N 0.863 116.735 115.700 0.287 0.000 2.572 74 S HA 0.520 4.990 4.470 0.000 0.000 0.279 74 S C 0.423 175.223 174.600 0.333 0.000 1.341 74 S CA -0.452 57.885 58.200 0.229 0.000 1.043 74 S CB 0.906 64.195 63.200 0.148 0.000 0.887 74 S HN 0.905 nan 8.310 nan 0.000 0.516 75 G N 0.476 109.423 108.800 0.245 0.000 2.537 75 G HA2 0.362 4.322 3.960 0.000 0.000 0.297 75 G HA3 0.362 4.322 3.960 0.000 0.000 0.297 75 G C 0.402 175.437 174.900 0.226 0.000 1.310 75 G CA -0.274 44.954 45.100 0.214 0.000 1.027 75 G HN 0.817 nan 8.290 nan 0.000 0.505 76 D N -1.253 119.197 120.400 0.084 0.000 2.371 76 D HA -0.085 4.555 4.640 0.000 0.000 0.221 76 D C 1.330 177.650 176.300 0.033 0.000 0.986 76 D CA 0.635 54.624 54.000 -0.018 0.000 0.899 76 D CB 0.196 40.919 40.800 -0.128 0.000 0.902 76 D HN 0.307 nan 8.370 nan 0.000 0.530 77 Q N 0.198 120.032 119.800 0.057 0.000 2.282 77 Q HA 0.138 4.478 4.340 0.000 0.000 0.206 77 Q C -0.307 175.737 176.000 0.074 0.000 0.878 77 Q CA 0.136 55.971 55.803 0.053 0.000 0.944 77 Q CB 0.891 29.650 28.738 0.034 0.000 1.100 77 Q HN 0.369 nan 8.270 nan 0.000 0.509 78 D N -0.075 120.390 120.400 0.109 0.000 2.442 78 D HA 0.350 4.990 4.640 0.000 0.000 0.254 78 D C 0.392 176.764 176.300 0.119 0.000 1.069 78 D CA -0.672 53.391 54.000 0.105 0.000 1.017 78 D CB 1.389 42.257 40.800 0.113 0.000 1.172 78 D HN -0.074 nan 8.370 nan 0.000 0.561 79 L N 0.280 121.546 121.223 0.071 0.000 2.473 79 L HA 0.445 4.785 4.340 0.000 0.000 0.268 79 L C 0.455 177.341 176.870 0.026 0.000 1.215 79 L CA 0.056 54.921 54.840 0.042 0.000 0.823 79 L CB 0.531 42.583 42.059 -0.011 0.000 1.099 79 L HN 0.463 nan 8.230 nan 0.000 0.483 80 A N 0.075 122.885 122.820 -0.017 0.000 2.567 80 A HA 0.429 4.749 4.320 0.000 0.000 0.289 80 A C 0.237 177.671 177.584 -0.251 0.000 1.177 80 A CA -0.599 51.361 52.037 -0.128 0.000 0.694 80 A CB 0.908 19.949 19.000 0.069 0.000 1.292 80 A HN 0.791 nan 8.150 nan 0.000 0.425 81 H N -0.825 118.163 119.070 -0.137 0.000 2.372 81 H HA 0.196 4.752 4.556 0.000 0.000 0.301 81 H C -0.588 174.404 175.328 -0.561 0.000 1.065 81 H CA 1.504 57.364 56.048 -0.314 0.000 1.364 81 H CB 0.073 29.677 29.762 -0.262 0.000 1.406 81 H HN 0.455 nan 8.280 nan 0.000 0.521 82 F N 0.089 120.131 119.950 0.153 0.000 2.591 82 F HA 0.271 4.798 4.527 0.000 0.000 0.309 82 F C -0.491 175.473 175.800 0.275 0.000 1.098 82 F CA -0.968 57.170 58.000 0.230 0.000 0.937 82 F CB 2.505 41.726 39.000 0.369 0.000 1.250 82 F HN -0.204 nan 8.300 nan 0.000 0.447 83 D N 2.447 123.136 120.400 0.482 0.000 2.668 83 D HA 0.145 4.785 4.640 0.000 0.000 0.247 83 D C -1.086 175.413 176.300 0.332 0.000 1.268 83 D CA -0.162 54.099 54.000 0.435 0.000 0.842 83 D CB 0.491 41.549 40.800 0.431 0.000 1.399 83 D HN 0.378 nan 8.370 nan 0.000 0.530 84 E N 0.520 120.929 120.200 0.349 0.000 2.202 84 E HA 0.478 4.828 4.350 0.000 0.000 0.272 84 E C 0.535 177.321 176.600 0.310 0.000 0.951 84 E CA -0.584 56.015 56.400 0.332 0.000 0.813 84 E CB 1.776 31.690 29.700 0.358 0.000 1.151 84 E HN 0.410 nan 8.360 nan 0.000 0.398 85 T N -2.605 112.117 114.554 0.281 0.000 2.922 85 T HA 0.193 4.543 4.350 0.000 0.000 0.281 85 T C 1.143 176.013 174.700 0.283 0.000 1.005 85 T CA -0.581 61.686 62.100 0.279 0.000 0.982 85 T CB 1.169 70.180 68.868 0.239 0.000 1.158 85 T HN 0.533 nan 8.240 nan 0.000 0.566 86 H N 0.411 119.590 119.070 0.183 0.000 2.352 86 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 86 H C 1.677 177.187 175.328 0.303 0.000 1.097 86 H CA 2.443 58.614 56.048 0.205 0.000 1.311 86 H CB 0.135 29.955 29.762 0.097 0.000 1.377 86 H HN 0.726 nan 8.280 nan 0.000 0.504 87 E N -0.489 119.878 120.200 0.278 0.000 2.031 87 E HA -0.129 4.221 4.350 0.000 0.000 0.193 87 E C 2.503 179.209 176.600 0.177 0.000 0.994 87 E CA 2.105 58.635 56.400 0.216 0.000 0.800 87 E CB -0.528 29.280 29.700 0.181 0.000 0.752 87 E HN 0.645 nan 8.360 nan 0.000 0.447 88 T N -1.065 113.593 114.554 0.173 0.000 2.821 88 T HA -0.096 4.254 4.350 0.000 0.000 0.267 88 T C 1.826 176.611 174.700 0.142 0.000 1.046 88 T CA 0.954 63.143 62.100 0.149 0.000 1.139 88 T CB -0.111 68.859 68.868 0.169 0.000 0.871 88 T HN -0.075 nan 8.240 nan 0.000 0.454 89 M N 0.350 120.058 119.600 0.180 0.000 2.149 89 M HA -0.001 4.479 4.480 0.000 0.000 0.261 89 M C 2.150 178.472 176.300 0.036 0.000 1.064 89 M CA 1.343 56.750 55.300 0.177 0.000 1.102 89 M CB -1.172 31.583 32.600 0.257 0.000 1.369 89 M HN 0.393 nan 8.290 nan 0.000 0.408 90 Y N 0.670 120.837 120.300 -0.220 0.000 2.263 90 Y HA -0.011 4.539 4.550 -0.000 0.000 0.292 90 Y C 2.286 177.994 175.900 -0.320 0.000 1.130 90 Y CA 1.481 59.214 58.100 -0.611 0.000 1.179 90 Y CB -0.847 37.272 38.460 -0.570 0.000 0.998 90 Y HN 0.242 nan 8.280 nan 0.000 0.532 91 G N 0.271 108.935 108.800 -0.227 0.000 2.469 91 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 91 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 91 G C 1.803 176.568 174.900 -0.224 0.000 1.150 91 G CA 1.023 45.988 45.100 -0.225 0.000 0.763 91 G HN 0.379 nan 8.290 nan 0.000 0.561 92 R N -0.300 120.136 120.500 -0.106 0.000 2.096 92 R HA 0.020 4.360 4.340 0.000 0.000 0.235 92 R C 2.459 178.723 176.300 -0.060 0.000 1.127 92 R CA 0.951 57.048 56.100 -0.004 0.000 0.968 92 R CB -0.304 30.117 30.300 0.203 0.000 0.861 92 R HN 0.285 nan 8.270 nan 0.000 0.440 93 I N 0.667 121.102 120.570 -0.226 0.000 2.315 93 I HA -0.201 3.969 4.170 0.000 0.000 0.248 93 I C 2.421 178.287 176.117 -0.419 0.000 1.117 93 I CA 1.231 62.334 61.300 -0.328 0.000 1.404 93 I CB -0.819 36.909 38.000 -0.453 0.000 1.071 93 I HN 0.149 nan 8.210 nan 0.000 0.419 94 R N 1.134 121.267 120.500 -0.611 0.000 2.091 94 R HA -0.220 4.120 4.340 0.000 0.000 0.238 94 R C 2.384 178.495 176.300 -0.315 0.000 1.136 94 R CA 1.774 57.564 56.100 -0.518 0.000 0.959 94 R CB -0.120 29.829 30.300 -0.586 0.000 0.856 94 R HN 0.250 nan 8.270 nan 0.000 0.437 95 K N -0.188 120.050 120.400 -0.269 0.000 2.001 95 K HA -0.105 4.216 4.320 0.000 0.000 0.208 95 K C 1.859 178.316 176.600 -0.238 0.000 1.048 95 K CA 1.526 57.680 56.287 -0.222 0.000 0.932 95 K CB -0.239 32.159 32.500 -0.170 0.000 0.715 95 K HN 0.147 nan 8.250 nan 0.000 0.437 96 V N 1.676 121.432 119.914 -0.263 0.000 2.759 96 V HA -0.146 3.974 4.120 0.000 0.000 0.256 96 V C 1.795 177.693 176.094 -0.327 0.000 1.080 96 V CA 2.330 64.419 62.300 -0.351 0.000 1.101 96 V CB -0.345 31.150 31.823 -0.546 0.000 0.698 96 V HN 0.728 nan 8.190 nan 0.000 0.477 97 T N -2.999 111.405 114.554 -0.251 0.000 3.086 97 T HA 0.139 4.489 4.350 0.000 0.000 0.250 97 T C 1.003 175.634 174.700 -0.115 0.000 1.074 97 T CA 0.652 62.680 62.100 -0.120 0.000 0.988 97 T CB -0.020 68.812 68.868 -0.059 0.000 0.988 97 T HN 0.408 nan 8.240 nan 0.000 0.530 98 S N 0.992 116.589 115.700 -0.173 0.000 2.565 98 S HA 0.110 4.580 4.470 0.000 0.000 0.276 98 S C 0.896 175.376 174.600 -0.200 0.000 1.326 98 S CA -0.592 57.497 58.200 -0.185 0.000 1.045 98 S CB 0.429 63.490 63.200 -0.233 0.000 0.918 98 S HN 0.257 nan 8.310 nan 0.000 0.505 99 D N 2.433 122.728 120.400 -0.175 0.000 2.264 99 D HA -0.085 4.555 4.640 0.000 0.000 0.208 99 D C 1.530 177.612 176.300 -0.364 0.000 0.966 99 D CA 1.318 55.216 54.000 -0.171 0.000 0.864 99 D CB -0.035 40.710 40.800 -0.091 0.000 0.933 99 D HN 0.545 nan 8.370 nan 0.000 0.499 100 V N -2.047 117.549 119.914 -0.530 0.000 3.342 100 V HA 0.412 4.532 4.120 0.000 0.000 0.322 100 V C 0.961 176.266 176.094 -1.315 0.000 1.370 100 V CA -0.315 61.330 62.300 -1.093 0.000 1.170 100 V CB 0.209 31.648 31.823 -0.640 0.000 1.101 100 V HN -0.064 nan 8.190 nan 0.000 0.442 101 G N -0.000 108.339 108.800 -0.768 0.000 2.530 101 G HA2 0.314 4.274 3.960 0.000 0.000 0.313 101 G HA3 0.314 4.274 3.960 0.000 0.000 0.313 101 G C 0.178 174.863 174.900 -0.358 0.000 0.971 101 G CA -0.500 44.286 45.100 -0.523 0.000 1.237 101 G HN 0.614 nan 8.290 nan 0.000 0.446 102 W N 2.170 123.450 121.300 -0.032 0.000 2.425 102 W HA 0.035 4.695 4.660 0.000 0.000 0.277 102 W C 2.329 178.832 176.519 -0.026 0.000 1.231 102 W CA 0.440 57.770 57.345 -0.025 0.000 1.248 102 W CB 0.260 29.708 29.460 -0.020 0.000 1.117 102 W HN 0.581 nan 8.180 nan 0.000 0.568 103 A N -0.002 122.899 122.820 0.136 0.000 2.119 103 A HA -0.061 4.259 4.320 0.000 0.000 0.217 103 A C 1.389 178.990 177.584 0.028 0.000 1.153 103 A CA 1.127 53.205 52.037 0.068 0.000 0.692 103 A CB -0.130 18.885 19.000 0.024 0.000 0.799 103 A HN 0.113 nan 8.150 nan 0.000 0.458 104 E N -0.411 119.792 120.200 0.006 0.000 3.029 104 E HA 0.141 4.491 4.350 0.000 0.000 0.196 104 E C -1.169 175.441 176.600 0.018 0.000 0.973 104 E CA -0.113 56.285 56.400 -0.003 0.000 1.242 104 E CB 0.138 29.801 29.700 -0.061 0.000 1.056 104 E HN 0.385 nan 8.360 nan 0.000 0.469 105 N N 1.530 120.266 118.700 0.061 0.000 2.594 105 N HA 0.262 5.002 4.740 0.000 0.000 0.280 105 N C -2.918 172.685 175.510 0.156 0.000 1.156 105 N CA -1.522 51.581 53.050 0.088 0.000 0.831 105 N CB 1.506 40.021 38.487 0.046 0.000 1.379 105 N HN -0.229 nan 8.380 nan 0.000 0.536 106 P HA 0.201 nan 4.420 nan 0.000 0.266 106 P C -2.496 174.842 177.300 0.063 0.000 1.195 106 P CA -0.598 62.547 63.100 0.074 0.000 0.768 106 P CB 0.101 31.837 31.700 0.060 0.000 0.838 107 P HA 0.017 nan 4.420 nan 0.000 0.269 107 P C -0.366 176.964 177.300 0.050 0.000 1.215 107 P CA 0.101 63.240 63.100 0.064 0.000 0.780 107 P CB 0.551 32.303 31.700 0.087 0.000 0.898 108 S N 1.487 117.215 115.700 0.047 0.000 2.634 108 S HA 0.296 4.766 4.470 0.000 0.000 0.261 108 S C 0.447 175.065 174.600 0.030 0.000 1.271 108 S CA -0.577 57.642 58.200 0.033 0.000 0.985 108 S CB 0.244 63.457 63.200 0.022 0.000 0.968 108 S HN 0.333 nan 8.310 nan 0.000 0.568 109 R N 1.537 122.054 120.500 0.029 0.000 2.272 109 R HA 0.345 4.685 4.340 0.000 0.000 0.323 109 R C -0.389 175.941 176.300 0.051 0.000 1.002 109 R CA -0.317 55.799 56.100 0.025 0.000 0.900 109 R CB 1.069 31.390 30.300 0.035 0.000 1.151 109 R HN 0.741 nan 8.270 nan 0.000 0.507 110 T N -0.395 114.174 114.554 0.026 0.000 2.902 110 T HA 0.569 4.919 4.350 0.000 0.000 0.283 110 T C -0.154 174.575 174.700 0.049 0.000 1.009 110 T CA -0.991 61.125 62.100 0.026 0.000 1.051 110 T CB 2.006 70.864 68.868 -0.016 0.000 0.999 110 T HN 0.296 nan 8.240 nan 0.000 0.474 111 R N 0.911 121.440 120.500 0.047 0.000 2.476 111 R HA 0.444 4.784 4.340 0.000 0.000 0.305 111 R C -1.654 174.644 176.300 -0.003 0.000 0.965 111 R CA -0.640 55.498 56.100 0.063 0.000 0.867 111 R CB 0.483 30.807 30.300 0.040 0.000 1.176 111 R HN 0.861 nan 8.270 nan 0.000 0.447 112 H N 4.085 123.162 119.070 0.011 0.000 2.724 112 H HA 0.305 4.861 4.556 0.000 0.000 0.278 112 H C -0.759 174.605 175.328 0.061 0.000 1.159 112 H CA -0.580 55.486 56.048 0.030 0.000 1.254 112 H CB 0.807 30.544 29.762 -0.042 0.000 1.412 112 H HN 0.255 nan 8.280 nan 0.000 0.488 113 L N 4.880 126.203 121.223 0.167 0.000 2.283 113 L HA 0.272 4.612 4.340 0.000 0.000 0.287 113 L C -0.790 176.184 176.870 0.173 0.000 1.073 113 L CA -0.307 54.609 54.840 0.125 0.000 0.822 113 L CB 0.294 42.400 42.059 0.078 0.000 1.186 113 L HN 0.351 nan 8.230 nan 0.000 0.436 114 V N 4.826 124.849 119.914 0.181 0.000 2.394 114 V HA 0.752 4.872 4.120 0.000 0.000 0.282 114 V C 0.191 176.419 176.094 0.223 0.000 1.031 114 V CA -0.173 62.257 62.300 0.216 0.000 0.881 114 V CB 1.156 33.138 31.823 0.265 0.000 0.982 114 V HN 0.884 nan 8.190 nan 0.000 0.451 115 S N 2.969 118.761 115.700 0.153 0.000 2.790 115 S HA 0.499 4.969 4.470 0.000 0.000 0.292 115 S C -0.465 174.178 174.600 0.072 0.000 1.197 115 S CA -0.436 57.842 58.200 0.130 0.000 0.851 115 S CB 1.157 64.413 63.200 0.092 0.000 1.217 115 S HN 0.883 nan 8.310 nan 0.000 0.526 116 N N -0.135 118.596 118.700 0.051 0.000 2.740 116 N HA -0.126 4.614 4.740 0.000 0.000 0.248 116 N C -0.749 174.766 175.510 0.008 0.000 1.062 116 N CA 0.887 53.947 53.050 0.017 0.000 0.704 116 N CB -1.703 36.785 38.487 0.002 0.000 0.968 116 N HN 0.371 nan 8.380 nan 0.000 0.547 117 V N 1.081 121.015 119.914 0.033 0.000 2.415 117 V HA 0.215 4.335 4.120 0.000 0.000 0.267 117 V C 0.946 177.051 176.094 0.018 0.000 1.042 117 V CA 0.016 62.339 62.300 0.037 0.000 1.000 117 V CB 0.238 32.112 31.823 0.086 0.000 1.015 117 V HN 0.182 nan 8.190 nan 0.000 0.478 118 I N 5.724 126.294 120.570 -0.000 0.000 2.378 118 I HA 0.472 4.643 4.170 0.000 0.000 0.291 118 I C -0.339 175.828 176.117 0.083 0.000 0.992 118 I CA -0.587 60.745 61.300 0.052 0.000 1.154 118 I CB 1.909 39.976 38.000 0.112 0.000 1.315 118 I HN 0.263 nan 8.210 nan 0.000 0.448 119 V N 6.159 126.143 119.914 0.116 0.000 2.581 119 V HA 0.484 4.604 4.120 0.000 0.000 0.303 119 V C -0.205 176.021 176.094 0.220 0.000 1.041 119 V CA -0.761 61.608 62.300 0.114 0.000 0.907 119 V CB 1.933 33.740 31.823 -0.028 0.000 0.994 119 V HN 0.661 nan 8.190 nan 0.000 0.442 120 K N 2.782 123.353 120.400 0.285 0.000 2.541 120 K HA 0.469 4.789 4.320 0.000 0.000 0.250 120 K C -0.681 176.101 176.600 0.303 0.000 0.950 120 K CA -0.618 55.840 56.287 0.286 0.000 0.805 120 K CB 1.993 34.675 32.500 0.303 0.000 1.166 120 K HN 0.759 nan 8.250 nan 0.000 0.430 121 E N 2.016 122.380 120.200 0.273 0.000 2.392 121 E HA 0.060 4.410 4.350 0.000 0.000 0.264 121 E C -0.526 176.139 176.600 0.108 0.000 1.024 121 E CA 0.327 56.880 56.400 0.254 0.000 0.903 121 E CB 0.799 30.621 29.700 0.203 0.000 0.963 121 E HN 0.615 nan 8.360 nan 0.000 0.432 122 T N 0.378 114.938 114.554 0.010 0.000 2.927 122 T HA 0.631 4.981 4.350 0.000 0.000 0.286 122 T C 1.053 175.724 174.700 -0.049 0.000 1.040 122 T CA -0.341 61.746 62.100 -0.022 0.000 1.010 122 T CB 1.386 70.231 68.868 -0.038 0.000 1.177 122 T HN 0.379 nan 8.240 nan 0.000 0.546 123 A N 0.624 123.419 122.820 -0.042 0.000 1.940 123 A HA 0.125 4.445 4.320 0.000 0.000 0.219 123 A C 1.400 178.947 177.584 -0.062 0.000 1.176 123 A CA 1.077 53.089 52.037 -0.043 0.000 0.631 123 A CB -1.350 17.629 19.000 -0.035 0.000 0.814 123 A HN 0.849 nan 8.150 nan 0.000 0.446 124 T N 3.005 117.510 114.554 -0.083 0.000 2.814 124 T HA 0.406 4.756 4.350 0.000 0.000 0.297 124 T C -2.468 172.137 174.700 -0.159 0.000 0.956 124 T CA -0.940 61.098 62.100 -0.104 0.000 1.123 124 T CB 1.057 69.865 68.868 -0.101 0.000 0.902 124 T HN 0.261 nan 8.240 nan 0.000 0.528 125 P HA 0.146 nan 4.420 nan 0.000 0.271 125 P C 0.091 177.251 177.300 -0.233 0.000 1.218 125 P CA -0.033 62.971 63.100 -0.160 0.000 0.780 125 P CB 0.461 32.108 31.700 -0.089 0.000 0.901 126 D N -1.506 118.704 120.400 -0.317 0.000 3.077 126 D HA -0.111 4.529 4.640 0.000 0.000 0.217 126 D C -0.459 175.503 176.300 -0.563 0.000 1.162 126 D CA 1.412 55.212 54.000 -0.333 0.000 0.943 126 D CB -1.691 39.040 40.800 -0.114 0.000 1.122 126 D HN 0.399 nan 8.370 nan 0.000 0.413 127 T N 0.296 114.372 114.554 -0.796 0.000 2.824 127 T HA 0.645 4.995 4.350 0.000 0.000 0.282 127 T C -0.216 174.016 174.700 -0.779 0.000 0.993 127 T CA -0.478 61.270 62.100 -0.585 0.000 0.967 127 T CB 1.197 69.916 68.868 -0.249 0.000 0.960 127 T HN -0.082 nan 8.240 nan 0.000 0.441 128 F N 0.763 120.732 119.950 0.031 0.000 2.565 128 F HA 0.473 5.000 4.527 0.000 0.000 0.313 128 F C 0.497 176.331 175.800 0.056 0.000 1.091 128 F CA -1.190 56.830 58.000 0.033 0.000 0.915 128 F CB 1.679 40.675 39.000 -0.006 0.000 1.208 128 F HN 0.384 nan 8.300 nan 0.000 0.453 129 E N 1.813 122.190 120.200 0.294 0.000 2.146 129 E HA 0.551 4.901 4.350 0.000 0.000 0.282 129 E C -1.238 175.571 176.600 0.347 0.000 0.989 129 E CA -0.568 56.022 56.400 0.316 0.000 0.799 129 E CB 1.941 31.855 29.700 0.357 0.000 1.088 129 E HN 0.302 nan 8.360 nan 0.000 0.397 130 V N 3.645 123.692 119.914 0.221 0.000 2.487 130 V HA 0.269 4.389 4.120 0.000 0.000 0.298 130 V C -0.343 175.673 176.094 -0.129 0.000 1.028 130 V CA -0.977 61.376 62.300 0.088 0.000 0.860 130 V CB 1.831 33.730 31.823 0.126 0.000 0.991 130 V HN 0.583 nan 8.190 nan 0.000 0.427 131 N N 2.426 120.869 118.700 -0.428 0.000 2.456 131 N HA 0.797 5.537 4.740 0.000 0.000 0.296 131 N C -0.705 174.675 175.510 -0.217 0.000 1.102 131 N CA -0.083 52.635 53.050 -0.554 0.000 0.924 131 N CB 1.764 39.590 38.487 -1.102 0.000 1.186 131 N HN 0.947 nan 8.380 nan 0.000 0.492 132 S N 0.537 116.142 115.700 -0.159 0.000 2.552 132 S HA 0.800 5.270 4.470 0.000 0.000 0.272 132 S C -1.290 173.295 174.600 -0.025 0.000 1.150 132 S CA -1.040 57.105 58.200 -0.092 0.000 0.849 132 S CB 0.718 63.804 63.200 -0.189 0.000 1.113 132 S HN 0.661 nan 8.310 nan 0.000 0.458 133 A N 1.313 124.139 122.820 0.008 0.000 2.281 133 A HA 1.016 5.336 4.320 0.000 0.000 0.329 133 A C -0.586 177.076 177.584 0.131 0.000 1.122 133 A CA -0.896 51.150 52.037 0.015 0.000 0.850 133 A CB 0.496 19.472 19.000 -0.040 0.000 1.207 133 A HN 1.848 nan 8.150 nan 0.000 0.495 134 F N -1.760 118.197 119.950 0.011 0.000 2.668 134 F HA 0.795 5.322 4.527 0.000 0.000 0.309 134 F C -1.450 174.388 175.800 0.063 0.000 1.117 134 F CA -1.236 56.789 58.000 0.041 0.000 0.951 134 F CB 1.154 40.191 39.000 0.060 0.000 1.323 134 F HN 0.339 nan 8.300 nan 0.000 0.451 135 I N 3.259 123.986 120.570 0.263 0.000 2.439 135 I HA 0.377 4.547 4.170 0.000 0.000 0.285 135 I C -1.322 174.986 176.117 0.318 0.000 1.021 135 I CA -0.662 60.767 61.300 0.215 0.000 1.091 135 I CB 2.018 40.081 38.000 0.106 0.000 1.242 135 I HN 0.662 nan 8.210 nan 0.000 0.439 136 L N 7.254 128.717 121.223 0.400 0.000 2.264 136 L HA 0.383 4.723 4.340 0.000 0.000 0.287 136 L C -1.150 175.850 176.870 0.217 0.000 1.039 136 L CA -0.622 54.316 54.840 0.164 0.000 0.829 136 L CB 0.696 42.775 42.059 0.034 0.000 1.211 136 L HN 0.530 nan 8.230 nan 0.000 0.427 137 Y N 5.898 126.200 120.300 0.003 0.000 2.425 137 Y HA 0.341 4.891 4.550 0.000 0.000 0.347 137 Y C -0.225 175.670 175.900 -0.008 0.000 0.976 137 Y CA -0.399 57.701 58.100 0.001 0.000 1.190 137 Y CB 0.366 38.815 38.460 -0.018 0.000 1.136 137 Y HN 0.474 nan 8.280 nan 0.000 0.517 138 R N 6.778 127.168 120.500 -0.184 0.000 2.310 138 R HA 0.221 4.561 4.340 0.000 0.000 0.324 138 R C -1.458 174.721 176.300 -0.202 0.000 0.955 138 R CA -0.301 55.750 56.100 -0.081 0.000 0.830 138 R CB 0.724 31.066 30.300 0.071 0.000 1.154 138 R HN 0.858 nan 8.270 nan 0.000 0.458 139 N N 4.141 122.813 118.700 -0.046 0.000 2.446 139 N HA 0.205 4.945 4.740 0.000 0.000 0.265 139 N C -1.150 174.365 175.510 0.007 0.000 0.975 139 N CA -0.345 52.696 53.050 -0.014 0.000 0.928 139 N CB 1.402 39.979 38.487 0.149 0.000 1.160 139 N HN 0.498 nan 8.380 nan 0.000 0.495 140 R N 4.571 125.065 120.500 -0.011 0.000 2.599 140 R HA 0.437 4.777 4.340 0.000 0.000 0.295 140 R C 0.867 177.171 176.300 0.007 0.000 0.963 140 R CA -0.295 55.807 56.100 0.004 0.000 0.883 140 R CB 1.007 31.307 30.300 0.001 0.000 1.171 140 R HN 0.687 nan 8.270 nan 0.000 0.450 141 L N 0.895 122.127 121.223 0.016 0.000 5.531 141 L HA -0.497 3.843 4.340 0.000 0.000 0.053 141 L C 1.326 178.203 176.870 0.012 0.000 2.831 141 L CA 1.928 56.777 54.840 0.015 0.000 1.552 141 L CB -0.943 41.123 42.059 0.012 0.000 2.889 141 L HN 0.802 nan 8.230 nan 0.000 0.964 142 E N -0.574 119.629 120.200 0.006 0.000 2.045 142 E HA 0.007 4.357 4.350 0.000 0.000 0.190 142 E C 1.565 178.167 176.600 0.004 0.000 0.968 142 E CA 1.064 57.467 56.400 0.005 0.000 0.813 142 E CB 0.147 29.847 29.700 0.001 0.000 0.780 142 E HN 0.392 nan 8.360 nan 0.000 0.455 143 R N 0.180 120.678 120.500 -0.003 0.000 2.541 143 R HA 0.161 4.501 4.340 0.000 0.000 0.332 143 R C 0.154 176.442 176.300 -0.021 0.000 0.951 143 R CA -0.044 56.052 56.100 -0.007 0.000 1.136 143 R CB 0.655 30.950 30.300 -0.009 0.000 1.449 143 R HN 0.143 nan 8.270 nan 0.000 0.531 144 Q N 1.798 121.581 119.800 -0.028 0.000 2.293 144 Q HA 0.255 4.595 4.340 0.000 0.000 0.263 144 Q C -1.106 174.839 176.000 -0.091 0.000 1.002 144 Q CA 0.168 55.940 55.803 -0.052 0.000 0.910 144 Q CB 1.063 29.777 28.738 -0.039 0.000 1.185 144 Q HN -0.160 nan 8.270 nan 0.000 0.401 145 V N 5.389 125.218 119.914 -0.141 0.000 2.443 145 V HA 0.310 4.430 4.120 0.000 0.000 0.293 145 V C -0.997 174.907 176.094 -0.317 0.000 1.021 145 V CA -0.793 61.342 62.300 -0.274 0.000 0.848 145 V CB 1.947 33.610 31.823 -0.267 0.000 0.998 145 V HN 0.811 nan 8.190 nan 0.000 0.424 146 D N 5.737 125.905 120.400 -0.387 0.000 2.408 146 D HA 0.539 5.179 4.640 0.000 0.000 0.243 146 D C -0.572 175.348 176.300 -0.634 0.000 1.075 146 D CA -0.157 53.554 54.000 -0.482 0.000 0.832 146 D CB 2.913 43.469 40.800 -0.406 0.000 1.162 146 D HN 0.326 nan 8.370 nan 0.000 0.515 147 I N 2.302 122.497 120.570 -0.624 0.000 2.362 147 I HA 0.319 4.489 4.170 0.000 0.000 0.289 147 I C -0.499 175.323 176.117 -0.492 0.000 0.994 147 I CA -0.682 60.366 61.300 -0.419 0.000 1.158 147 I CB 0.660 38.540 38.000 -0.200 0.000 1.315 147 I HN 0.092 nan 8.210 nan 0.000 0.451 148 F N 4.645 124.625 119.950 0.050 0.000 2.458 148 F HA 0.826 5.353 4.527 0.000 0.000 0.330 148 F C 0.403 176.246 175.800 0.071 0.000 1.082 148 F CA -0.649 57.428 58.000 0.128 0.000 0.995 148 F CB 1.782 41.005 39.000 0.372 0.000 1.170 148 F HN 0.421 nan 8.300 nan 0.000 0.478 149 A N 1.028 123.899 122.820 0.085 0.000 2.539 149 A HA 0.959 5.279 4.320 0.000 0.000 0.296 149 A C -0.455 176.809 177.584 -0.533 0.000 1.073 149 A CA -0.080 51.779 52.037 -0.297 0.000 0.700 149 A CB 1.699 20.589 19.000 -0.184 0.000 1.296 149 A HN 1.262 nan 8.150 nan 0.000 0.405 150 G N 0.009 108.173 108.800 -1.059 0.000 2.335 150 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 150 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 150 G C -1.438 173.097 174.900 -0.608 0.000 1.261 150 G CA 0.060 44.748 45.100 -0.686 0.000 0.871 150 G HN 1.322 nan 8.290 nan 0.000 0.491 151 E N -0.676 119.444 120.200 -0.133 0.000 2.312 151 E HA 0.781 5.131 4.350 0.000 0.000 0.267 151 E C -0.975 175.731 176.600 0.176 0.000 0.894 151 E CA -1.044 55.381 56.400 0.042 0.000 0.773 151 E CB 2.551 32.232 29.700 -0.031 0.000 1.241 151 E HN 0.387 nan 8.360 nan 0.000 0.432 152 R N 1.175 121.759 120.500 0.140 0.000 2.460 152 R HA 0.431 4.771 4.340 0.000 0.000 0.303 152 R C -0.585 175.702 176.300 -0.022 0.000 0.968 152 R CA -0.540 55.588 56.100 0.047 0.000 0.889 152 R CB 1.511 31.806 30.300 -0.008 0.000 1.123 152 R HN 0.428 nan 8.270 nan 0.000 0.455 153 R N 2.036 122.540 120.500 0.007 0.000 2.310 153 R HA 0.282 4.622 4.340 0.000 0.000 0.316 153 R C -1.092 175.281 176.300 0.121 0.000 1.004 153 R CA -0.613 55.518 56.100 0.053 0.000 0.900 153 R CB 1.034 31.410 30.300 0.126 0.000 1.152 153 R HN 0.502 nan 8.270 nan 0.000 0.513 154 D N 1.372 121.856 120.400 0.141 0.000 2.228 154 D HA 0.312 4.952 4.640 0.000 0.000 0.247 154 D C -0.547 175.862 176.300 0.181 0.000 0.995 154 D CA -0.551 53.558 54.000 0.183 0.000 0.903 154 D CB 2.550 43.505 40.800 0.258 0.000 1.205 154 D HN 0.040 nan 8.370 nan 0.000 0.459 155 V N 2.433 122.442 119.914 0.158 0.000 2.326 155 V HA 0.316 4.436 4.120 0.000 0.000 0.281 155 V C -0.063 176.087 176.094 0.093 0.000 1.015 155 V CA -0.589 61.788 62.300 0.129 0.000 0.823 155 V CB 0.804 32.694 31.823 0.111 0.000 1.009 155 V HN 0.286 nan 8.190 nan 0.000 0.436 156 L N 5.228 126.501 121.223 0.082 0.000 2.334 156 L HA 0.685 5.025 4.340 0.000 0.000 0.275 156 L C 0.139 177.082 176.870 0.123 0.000 1.036 156 L CA -0.706 54.151 54.840 0.028 0.000 0.807 156 L CB 1.846 43.787 42.059 -0.196 0.000 1.231 156 L HN 0.494 nan 8.230 nan 0.000 0.438 157 R N 1.463 122.031 120.500 0.113 0.000 2.670 157 R HA 0.448 4.788 4.340 0.000 0.000 0.289 157 R C -0.731 175.664 176.300 0.158 0.000 0.965 157 R CA -0.971 55.191 56.100 0.103 0.000 0.899 157 R CB 2.050 32.349 30.300 -0.002 0.000 1.173 157 R HN 0.483 nan 8.270 nan 0.000 0.456 158 R N 1.351 121.907 120.500 0.095 0.000 2.449 158 R HA 0.239 4.579 4.340 0.000 0.000 0.296 158 R C -0.622 175.565 176.300 -0.188 0.000 1.047 158 R CA 0.259 56.243 56.100 -0.193 0.000 1.018 158 R CB 0.841 31.054 30.300 -0.145 0.000 0.962 158 R HN 0.586 nan 8.270 nan 0.000 0.428 159 A N 2.390 125.053 122.820 -0.262 0.000 2.475 159 A HA 0.179 4.499 4.320 0.000 0.000 0.301 159 A C -0.899 176.585 177.584 -0.166 0.000 1.059 159 A CA -0.792 51.148 52.037 -0.163 0.000 0.710 159 A CB 1.690 20.626 19.000 -0.107 0.000 1.288 159 A HN 0.658 nan 8.150 nan 0.000 0.408 160 D N 1.372 121.704 120.400 -0.114 0.000 2.713 160 D HA 0.265 4.905 4.640 0.000 0.000 0.229 160 D C 0.265 176.527 176.300 -0.063 0.000 1.136 160 D CA 0.022 53.967 54.000 -0.092 0.000 1.010 160 D CB -0.257 40.498 40.800 -0.074 0.000 1.084 160 D HN 0.575 nan 8.370 nan 0.000 0.495 161 N N -0.145 118.521 118.700 -0.056 0.000 2.989 161 N HA 0.232 4.972 4.740 0.000 0.000 0.338 161 N C 0.668 176.176 175.510 -0.004 0.000 1.369 161 N CA -0.703 52.334 53.050 -0.022 0.000 0.794 161 N CB 0.121 38.605 38.487 -0.006 0.000 1.359 161 N HN -0.201 nan 8.380 nan 0.000 0.609 162 N N -1.065 117.647 118.700 0.019 0.000 2.459 162 N HA 0.032 4.772 4.740 0.000 0.000 0.181 162 N C 0.714 176.257 175.510 0.056 0.000 1.046 162 N CA 0.679 53.746 53.050 0.028 0.000 0.904 162 N CB -0.176 38.327 38.487 0.027 0.000 0.964 162 N HN 0.418 nan 8.380 nan 0.000 0.444 163 L N -1.620 119.665 121.223 0.103 0.000 2.575 163 L HA 0.335 4.675 4.340 0.000 0.000 0.228 163 L C 1.555 178.572 176.870 0.245 0.000 1.075 163 L CA 0.558 55.522 54.840 0.208 0.000 0.867 163 L CB 0.232 42.486 42.059 0.325 0.000 1.097 163 L HN 0.193 nan 8.230 nan 0.000 0.485 164 G N -1.274 107.566 108.800 0.065 0.000 2.213 164 G HA2 -0.255 3.705 3.960 0.000 0.000 0.226 164 G HA3 -0.255 3.705 3.960 0.000 0.000 0.226 164 G C 0.214 174.758 174.900 -0.594 0.000 0.992 164 G CA -0.112 44.866 45.100 -0.204 0.000 0.632 164 G HN 0.133 nan 8.290 nan 0.000 0.511 165 F N 0.507 120.356 119.950 -0.168 0.000 2.685 165 F HA 0.727 5.254 4.527 0.000 0.000 0.315 165 F C 0.329 175.949 175.800 -0.299 0.000 1.126 165 F CA -0.196 57.541 58.000 -0.438 0.000 0.950 165 F CB 2.157 40.483 39.000 -1.122 0.000 1.360 165 F HN 0.432 nan 8.300 nan 0.000 0.469 166 S N 0.353 116.017 115.700 -0.060 0.000 2.595 166 S HA 0.813 5.283 4.470 0.000 0.000 0.281 166 S C -1.250 173.335 174.600 -0.025 0.000 1.117 166 S CA -0.801 57.386 58.200 -0.022 0.000 0.873 166 S CB 1.701 64.875 63.200 -0.043 0.000 1.108 166 S HN 0.487 nan 8.310 nan 0.000 0.477 167 I N 2.177 122.756 120.570 0.016 0.000 2.315 167 I HA 0.513 4.683 4.170 0.000 0.000 0.291 167 I C 1.008 177.147 176.117 0.036 0.000 1.006 167 I CA -0.645 60.690 61.300 0.057 0.000 1.265 167 I CB 1.482 39.551 38.000 0.114 0.000 1.387 167 I HN 0.946 nan 8.210 nan 0.000 0.475 168 A N 6.195 129.049 122.820 0.056 0.000 1.973 168 A HA 0.286 4.606 4.320 0.000 0.000 0.210 168 A C 0.825 178.473 177.584 0.107 0.000 1.200 168 A CA 0.705 52.775 52.037 0.055 0.000 0.707 168 A CB 0.342 19.362 19.000 0.034 0.000 0.862 168 A HN 0.648 nan 8.150 nan 0.000 0.461 169 K N -1.013 119.468 120.400 0.135 0.000 2.502 169 K HA 0.589 4.909 4.320 0.000 0.000 0.257 169 K C -1.206 175.499 176.600 0.176 0.000 0.938 169 K CA -0.657 55.737 56.287 0.178 0.000 0.819 169 K CB 2.658 35.264 32.500 0.177 0.000 1.333 169 K HN 0.248 nan 8.250 nan 0.000 0.434 170 R N 1.204 121.800 120.500 0.160 0.000 2.522 170 R HA 0.347 4.687 4.340 0.000 0.000 0.283 170 R C -1.652 174.653 176.300 0.008 0.000 1.074 170 R CA -0.308 55.836 56.100 0.072 0.000 0.925 170 R CB 1.991 32.304 30.300 0.021 0.000 1.205 170 R HN 0.567 nan 8.270 nan 0.000 0.436 171 T N 5.686 120.265 114.554 0.041 0.000 2.809 171 T HA 0.461 4.811 4.350 0.000 0.000 0.284 171 T C -0.498 174.148 174.700 -0.090 0.000 0.992 171 T CA -0.461 61.659 62.100 0.033 0.000 0.957 171 T CB 0.860 69.843 68.868 0.191 0.000 0.942 171 T HN 0.381 nan 8.240 nan 0.000 0.439 172 I N 3.701 124.166 120.570 -0.174 0.000 2.339 172 I HA 0.335 4.505 4.170 0.000 0.000 0.290 172 I C -0.210 175.811 176.117 -0.161 0.000 0.994 172 I CA -0.423 60.799 61.300 -0.131 0.000 1.191 172 I CB 1.044 38.935 38.000 -0.180 0.000 1.343 172 I HN 0.426 nan 8.210 nan 0.000 0.458 173 L N 7.126 128.279 121.223 -0.117 0.000 2.314 173 L HA 0.394 4.734 4.340 0.000 0.000 0.275 173 L C -0.443 176.414 176.870 -0.022 0.000 1.068 173 L CA -0.561 54.215 54.840 -0.106 0.000 0.894 173 L CB 0.509 42.450 42.059 -0.195 0.000 1.275 173 L HN 0.442 nan 8.230 nan 0.000 0.432 174 L N 3.025 124.231 121.223 -0.028 0.000 2.331 174 L HA 0.235 4.575 4.340 0.000 0.000 0.278 174 L C 0.254 177.103 176.870 -0.036 0.000 1.106 174 L CA 0.207 55.020 54.840 -0.045 0.000 0.824 174 L CB 0.726 42.706 42.059 -0.132 0.000 1.142 174 L HN 0.369 nan 8.230 nan 0.000 0.443 175 D N 6.379 126.746 120.400 -0.055 0.000 2.608 175 D HA 0.442 5.082 4.640 0.000 0.000 0.224 175 D C -0.392 175.887 176.300 -0.035 0.000 1.123 175 D CA 0.367 54.337 54.000 -0.050 0.000 1.030 175 D CB 0.244 41.000 40.800 -0.073 0.000 1.093 175 D HN 0.603 nan 8.370 nan 0.000 0.497 176 A N 0.313 123.114 122.820 -0.032 0.000 2.577 176 A HA 0.482 4.803 4.320 0.000 0.000 0.297 176 A C 0.637 178.210 177.584 -0.017 0.000 1.060 176 A CA -0.525 51.498 52.037 -0.023 0.000 0.697 176 A CB 1.157 20.153 19.000 -0.006 0.000 1.281 176 A HN 0.199 nan 8.150 nan 0.000 0.402 177 S N 0.453 116.144 115.700 -0.015 0.000 2.460 177 S HA 0.221 4.691 4.470 0.000 0.000 0.185 177 S C 0.736 175.353 174.600 0.029 0.000 0.908 177 S CA 1.061 59.259 58.200 -0.002 0.000 0.894 177 S CB -0.625 62.561 63.200 -0.023 0.000 0.855 177 S HN 0.895 nan 8.310 nan 0.000 0.574 178 T N 4.050 118.612 114.554 0.013 0.000 2.834 178 T HA 0.430 4.780 4.350 0.000 0.000 0.298 178 T C -0.496 174.213 174.700 0.015 0.000 0.966 178 T CA -0.311 61.801 62.100 0.020 0.000 1.141 178 T CB 0.188 69.058 68.868 0.004 0.000 0.905 178 T HN 0.135 nan 8.240 nan 0.000 0.535 179 L N 4.417 125.659 121.223 0.032 0.000 2.410 179 L HA 0.153 4.493 4.340 0.000 0.000 0.273 179 L C 1.457 178.333 176.870 0.009 0.000 1.144 179 L CA 0.263 55.121 54.840 0.029 0.000 0.863 179 L CB 0.216 42.303 42.059 0.046 0.000 1.140 179 L HN 0.664 nan 8.230 nan 0.000 0.463 180 L N 0.830 122.035 121.223 -0.029 0.000 2.313 180 L HA 0.014 4.354 4.340 0.000 0.000 0.214 180 L C 1.311 178.146 176.870 -0.060 0.000 1.119 180 L CA 0.393 55.194 54.840 -0.065 0.000 0.809 180 L CB -0.305 41.682 42.059 -0.120 0.000 0.933 180 L HN 0.674 nan 8.230 nan 0.000 0.449 181 S N 0.980 116.665 115.700 -0.024 0.000 2.592 181 S HA 0.040 4.510 4.470 0.000 0.000 0.271 181 S C 1.380 176.013 174.600 0.056 0.000 1.326 181 S CA -0.600 57.622 58.200 0.036 0.000 1.024 181 S CB 0.769 64.108 63.200 0.232 0.000 0.921 181 S HN 0.399 nan 8.310 nan 0.000 0.527 182 N N 2.197 120.923 118.700 0.043 0.000 2.409 182 N HA -0.044 4.696 4.740 0.000 0.000 0.179 182 N C 0.026 175.561 175.510 0.042 0.000 1.032 182 N CA 0.518 53.588 53.050 0.032 0.000 0.898 182 N CB -0.678 37.820 38.487 0.018 0.000 0.971 182 N HN 0.717 nan 8.380 nan 0.000 0.441 183 N N -0.571 118.169 118.700 0.067 0.000 3.243 183 N HA 0.320 5.060 4.740 0.000 0.000 0.280 183 N C -1.532 174.027 175.510 0.082 0.000 1.545 183 N CA -0.849 52.232 53.050 0.051 0.000 0.854 183 N CB 0.720 39.221 38.487 0.023 0.000 1.612 183 N HN -0.031 nan 8.380 nan 0.000 0.577 184 L N 0.888 122.134 121.223 0.040 0.000 2.732 184 L HA 0.368 4.708 4.340 0.000 0.000 0.246 184 L C 0.659 177.538 176.870 0.014 0.000 1.407 184 L CA -0.367 54.516 54.840 0.072 0.000 0.861 184 L CB 0.745 42.908 42.059 0.173 0.000 1.161 184 L HN 0.795 nan 8.230 nan 0.000 0.510 185 S N -0.493 115.160 115.700 -0.079 0.000 2.607 185 S HA 0.103 4.573 4.470 0.000 0.000 0.224 185 S C 0.751 175.140 174.600 -0.352 0.000 0.969 185 S CA -0.284 57.808 58.200 -0.180 0.000 0.927 185 S CB -0.055 63.081 63.200 -0.106 0.000 0.772 185 S HN 0.477 nan 8.310 nan 0.000 0.533 186 M N -0.149 119.209 119.600 -0.403 0.000 2.654 186 M HA 0.666 5.146 4.480 0.000 0.000 0.310 186 M C -1.496 174.309 176.300 -0.824 0.000 1.211 186 M CA -1.172 53.802 55.300 -0.543 0.000 0.947 186 M CB -0.042 32.255 32.600 -0.504 0.000 1.647 186 M HN -0.017 nan 8.290 nan 0.000 0.481 187 F N 1.033 120.693 119.950 -0.482 0.000 2.443 187 F HA 0.661 5.188 4.527 0.000 0.000 0.335 187 F C -0.581 174.912 175.800 -0.511 0.000 1.104 187 F CA -0.304 57.384 58.000 -0.521 0.000 1.013 187 F CB 1.319 39.801 39.000 -0.863 0.000 1.136 187 F HN 0.437 nan 8.300 nan 0.000 0.470 188 F N 0.000 119.963 119.950 0.022 0.000 2.286 188 F HA 0.000 4.527 4.527 0.000 0.000 0.279 188 F CA 0.000 57.919 58.000 -0.136 0.000 1.383 188 F CB 0.000 38.837 39.000 -0.272 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574