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_H 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 0.000 175.845 175.800 0.075 0.000 0.967 9 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 9 F CB 0.000 38.863 39.000 -0.228 0.000 1.145 10 K N -0.364 120.148 120.400 0.186 0.000 2.526 10 K HA 0.695 5.015 4.320 0.000 0.000 0.256 10 K C -0.350 176.350 176.600 0.167 0.000 1.035 10 K CA -0.881 55.496 56.287 0.150 0.000 1.011 10 K CB 0.416 32.956 32.500 0.068 0.000 1.343 10 K HN 0.325 nan 8.250 nan 0.000 0.510 11 T N 1.721 116.352 114.554 0.128 0.000 2.871 11 T HA -0.032 4.318 4.350 0.000 0.000 0.296 11 T C -0.293 174.493 174.700 0.143 0.000 0.998 11 T CA 0.008 62.206 62.100 0.162 0.000 1.162 11 T CB -0.390 68.551 68.868 0.122 0.000 0.947 11 T HN 0.353 nan 8.240 nan 0.000 0.536 12 F N 3.287 123.311 119.950 0.123 0.000 2.612 12 F HA -0.008 4.519 4.527 0.000 0.000 0.389 12 F C 0.986 176.789 175.800 0.005 0.000 1.055 12 F CA -0.223 57.850 58.000 0.123 0.000 1.232 12 F CB 0.204 39.331 39.000 0.212 0.000 1.044 12 F HN 0.572 nan 8.300 nan 0.000 0.560 13 E N 7.521 127.328 120.200 -0.655 0.000 1.852 13 E HA 0.024 4.374 4.350 0.000 0.000 0.276 13 E C -0.923 175.354 176.600 -0.539 0.000 1.163 13 E CA -0.389 55.639 56.400 -0.620 0.000 1.117 13 E CB -0.111 29.309 29.700 -0.467 0.000 1.124 13 E HN 0.530 nan 8.360 nan 0.000 0.458 14 W N 3.368 124.612 121.300 -0.092 0.000 2.170 14 W HA 0.268 4.928 4.660 0.000 0.000 0.342 14 W C -2.225 174.310 176.519 0.026 0.000 1.294 14 W CA -2.488 54.905 57.345 0.080 0.000 1.246 14 W CB -0.414 29.166 29.460 0.200 0.000 1.156 14 W HN 0.155 nan 8.180 nan 0.000 0.572 15 P HA 0.039 nan 4.420 nan 0.000 0.276 15 P C 0.805 178.283 177.300 0.295 0.000 1.230 15 P CA 0.157 63.380 63.100 0.205 0.000 0.776 15 P CB 1.553 33.353 31.700 0.166 0.000 0.888 16 S N 2.242 118.061 115.700 0.200 0.000 2.359 16 S HA -0.179 4.291 4.470 0.000 0.000 0.224 16 S C 0.934 175.632 174.600 0.163 0.000 1.035 16 S CA 1.038 59.361 58.200 0.205 0.000 1.018 16 S CB -0.547 62.724 63.200 0.119 0.000 0.876 16 S HN 0.387 nan 8.310 nan 0.000 0.448 17 K N 2.559 123.031 120.400 0.121 0.000 2.262 17 K HA 0.659 4.979 4.320 0.000 0.000 0.282 17 K C -0.097 176.564 176.600 0.101 0.000 1.066 17 K CA -0.032 56.311 56.287 0.093 0.000 0.901 17 K CB 0.798 33.340 32.500 0.070 0.000 1.089 17 K HN 0.423 nan 8.250 nan 0.000 0.476 18 A N 3.166 126.037 122.820 0.085 0.000 2.448 18 A HA 0.487 4.807 4.320 0.000 0.000 0.239 18 A C 0.009 177.631 177.584 0.064 0.000 1.080 18 A CA 0.123 52.206 52.037 0.077 0.000 0.779 18 A CB -0.016 19.006 19.000 0.038 0.000 1.026 18 A HN 0.882 nan 8.150 nan 0.000 0.499 19 A N 0.619 123.474 122.820 0.058 0.000 2.425 19 A HA 0.519 4.840 4.320 0.000 0.000 0.242 19 A C 1.035 178.625 177.584 0.011 0.000 1.077 19 A CA 0.195 52.253 52.037 0.034 0.000 0.781 19 A CB -0.467 18.536 19.000 0.005 0.000 1.020 19 A HN 1.902 nan 8.150 nan 0.000 0.494 20 G N -0.394 108.409 108.800 0.005 0.000 2.614 20 G HA2 0.329 4.289 3.960 0.000 0.000 0.239 20 G HA3 0.329 4.289 3.960 0.000 0.000 0.239 20 G C 0.809 175.700 174.900 -0.014 0.000 1.240 20 G CA -0.348 44.752 45.100 0.001 0.000 0.842 20 G HN 0.726 nan 8.290 nan 0.000 0.584 21 L N 0.132 121.352 121.223 -0.005 0.000 2.131 21 L HA -0.091 4.249 4.340 0.000 0.000 0.210 21 L C 2.732 179.594 176.870 -0.013 0.000 1.092 21 L CA 1.513 56.349 54.840 -0.007 0.000 0.759 21 L CB -0.261 41.799 42.059 0.002 0.000 0.903 21 L HN 0.665 nan 8.230 nan 0.000 0.435 22 E N 0.516 120.709 120.200 -0.011 0.000 2.047 22 E HA -0.222 4.128 4.350 0.000 0.000 0.191 22 E C 2.017 178.599 176.600 -0.031 0.000 0.987 22 E CA 1.013 57.407 56.400 -0.010 0.000 0.799 22 E CB -0.159 29.541 29.700 0.000 0.000 0.752 22 E HN 0.236 nan 8.360 nan 0.000 0.449 23 L N 0.747 121.933 121.223 -0.061 0.000 2.046 23 L HA -0.161 4.179 4.340 0.000 0.000 0.208 23 L C 2.355 179.116 176.870 -0.181 0.000 1.077 23 L CA 1.993 56.745 54.840 -0.145 0.000 0.747 23 L CB -0.749 41.183 42.059 -0.211 0.000 0.896 23 L HN 0.189 nan 8.230 nan 0.000 0.432 24 Q N -0.133 119.593 119.800 -0.123 0.000 2.112 24 Q HA -0.277 4.064 4.340 0.000 0.000 0.206 24 Q C 2.183 178.121 176.000 -0.103 0.000 0.987 24 Q CA 2.362 58.101 55.803 -0.107 0.000 0.858 24 Q CB -0.554 28.153 28.738 -0.053 0.000 0.905 24 Q HN 0.659 nan 8.270 nan 0.000 0.420 25 N N -0.442 118.219 118.700 -0.064 0.000 2.106 25 N HA -0.176 4.564 4.740 0.000 0.000 0.188 25 N C 1.496 176.972 175.510 -0.057 0.000 1.029 25 N CA 1.462 54.488 53.050 -0.040 0.000 0.848 25 N CB 0.006 38.493 38.487 -0.001 0.000 1.007 25 N HN 0.413 nan 8.380 nan 0.000 0.423 26 E N 0.369 120.545 120.200 -0.041 0.000 2.058 26 E HA -0.158 4.192 4.350 0.000 0.000 0.194 26 E C 2.098 178.637 176.600 -0.102 0.000 0.997 26 E CA 0.874 57.295 56.400 0.035 0.000 0.801 26 E CB 0.061 29.860 29.700 0.166 0.000 0.746 26 E HN 0.387 nan 8.360 nan 0.000 0.450 27 I N 1.268 121.631 120.570 -0.345 0.000 2.252 27 I HA -0.202 3.968 4.170 0.000 0.000 0.245 27 I C 2.166 178.041 176.117 -0.403 0.000 1.102 27 I CA 1.358 62.320 61.300 -0.563 0.000 1.385 27 I CB -1.053 36.612 38.000 -0.559 0.000 1.064 27 I HN 0.156 nan 8.210 nan 0.000 0.414 28 E N 0.449 120.466 120.200 -0.304 0.000 2.038 28 E HA -0.242 4.108 4.350 0.000 0.000 0.195 28 E C 2.208 178.323 176.600 -0.809 0.000 1.000 28 E CA 1.083 57.199 56.400 -0.473 0.000 0.803 28 E CB -0.065 29.430 29.700 -0.342 0.000 0.750 28 E HN 0.441 nan 8.360 nan 0.000 0.448 29 Q N -0.078 119.488 119.800 -0.390 0.000 2.135 29 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 29 Q C 2.050 178.021 176.000 -0.049 0.000 0.981 29 Q CA 1.023 56.742 55.803 -0.139 0.000 0.856 29 Q CB -0.408 28.356 28.738 0.043 0.000 0.902 29 Q HN 0.304 nan 8.270 nan 0.000 0.425 30 F N 0.430 120.253 119.950 -0.212 0.000 2.095 30 F HA -0.277 4.250 4.527 0.000 0.000 0.298 30 F C 1.771 177.497 175.800 -0.124 0.000 1.104 30 F CA 1.358 59.255 58.000 -0.171 0.000 1.232 30 F CB -0.356 38.441 39.000 -0.338 0.000 0.987 30 F HN 0.008 nan 8.300 nan 0.000 0.475 31 Y N -0.954 119.224 120.300 -0.203 0.000 2.314 31 Y HA -0.179 4.371 4.550 0.000 0.000 0.293 31 Y C 2.278 178.154 175.900 -0.040 0.000 1.129 31 Y CA 1.036 59.015 58.100 -0.202 0.000 1.201 31 Y CB -1.320 37.086 38.460 -0.089 0.000 0.999 31 Y HN 0.115 nan 8.280 nan 0.000 0.541 32 Y N -0.419 119.936 120.300 0.091 0.000 2.242 32 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 32 Y C 2.437 178.336 175.900 -0.003 0.000 1.137 32 Y CA 0.641 58.770 58.100 0.049 0.000 1.181 32 Y CB -0.924 37.570 38.460 0.056 0.000 0.989 32 Y HN -0.023 nan 8.280 nan 0.000 0.527 33 R N 0.115 120.676 120.500 0.103 0.000 2.090 33 R HA -0.103 4.237 4.340 0.000 0.000 0.228 33 R C 2.291 178.556 176.300 -0.059 0.000 1.110 33 R CA 1.184 57.293 56.100 0.015 0.000 0.973 33 R CB -0.283 30.021 30.300 0.006 0.000 0.869 33 R HN 0.350 nan 8.270 nan 0.000 0.440 34 E N 0.295 120.386 120.200 -0.181 0.000 2.077 34 E HA -0.188 4.163 4.350 0.000 0.000 0.193 34 E C 1.795 178.337 176.600 -0.096 0.000 0.989 34 E CA 1.292 57.604 56.400 -0.146 0.000 0.800 34 E CB -0.028 29.521 29.700 -0.250 0.000 0.746 34 E HN 0.370 nan 8.360 nan 0.000 0.452 35 A N 0.968 123.739 122.820 -0.081 0.000 1.972 35 A HA -0.186 4.134 4.320 0.000 0.000 0.219 35 A C 2.108 179.632 177.584 -0.100 0.000 1.169 35 A CA 1.122 53.068 52.037 -0.151 0.000 0.635 35 A CB -0.356 18.657 19.000 0.022 0.000 0.810 35 A HN 0.236 nan 8.150 nan 0.000 0.446 36 Q N -0.377 119.421 119.800 -0.004 0.000 2.119 36 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 36 Q C 2.141 178.175 176.000 0.056 0.000 0.972 36 Q CA 1.136 56.986 55.803 0.078 0.000 0.847 36 Q CB -0.338 28.449 28.738 0.081 0.000 0.903 36 Q HN 0.745 nan 8.270 nan 0.000 0.433 37 L N -0.024 121.180 121.223 -0.032 0.000 2.056 37 L HA -0.179 4.161 4.340 0.000 0.000 0.207 37 L C 2.367 179.098 176.870 -0.232 0.000 1.078 37 L CA 0.847 55.646 54.840 -0.069 0.000 0.749 37 L CB -0.410 41.659 42.059 0.017 0.000 0.901 37 L HN 0.175 nan 8.230 nan 0.000 0.433 38 L N -0.770 120.242 121.223 -0.352 0.000 2.072 38 L HA -0.153 4.187 4.340 0.000 0.000 0.205 38 L C 1.941 178.626 176.870 -0.309 0.000 1.079 38 L CA 0.817 55.357 54.840 -0.499 0.000 0.752 38 L CB -0.510 41.098 42.059 -0.752 0.000 0.906 38 L HN 0.198 nan 8.230 nan 0.000 0.436 39 D N -1.188 119.090 120.400 -0.204 0.000 2.310 39 D HA -0.116 4.524 4.640 0.000 0.000 0.212 39 D C 1.421 177.463 176.300 -0.430 0.000 0.965 39 D CA 1.091 54.962 54.000 -0.215 0.000 0.879 39 D CB 0.029 40.725 40.800 -0.174 0.000 0.921 39 D HN 0.371 nan 8.370 nan 0.000 0.510 40 H N -0.483 118.494 119.070 -0.154 0.000 2.662 40 H HA 0.304 4.860 4.556 0.000 0.000 0.268 40 H C 0.078 175.277 175.328 -0.215 0.000 1.152 40 H CA -0.126 55.840 56.048 -0.138 0.000 1.072 40 H CB 0.593 30.296 29.762 -0.098 0.000 1.660 40 H HN 0.007 nan 8.280 nan 0.000 0.584 41 R N 0.153 120.451 120.500 -0.336 0.000 3.641 41 R HA -0.151 4.189 4.340 0.000 0.000 0.286 41 R C 0.107 176.051 176.300 -0.594 0.000 1.153 41 R CA 0.546 56.248 56.100 -0.664 0.000 0.775 41 R CB -1.928 28.266 30.300 -0.176 0.000 1.215 41 R HN 0.273 nan 8.270 nan 0.000 0.474 42 A N 0.364 122.912 122.820 -0.453 0.000 3.094 42 A HA 0.377 4.697 4.320 0.000 0.000 0.288 42 A C 0.609 178.094 177.584 -0.164 0.000 1.519 42 A CA -0.526 51.389 52.037 -0.205 0.000 1.227 42 A CB -0.292 18.661 19.000 -0.079 0.000 1.175 42 A HN 0.417 nan 8.150 nan 0.000 0.568 43 Y N 0.259 120.574 120.300 0.026 0.000 2.314 43 Y HA -0.142 4.408 4.550 0.000 0.000 0.293 43 Y C 2.053 178.025 175.900 0.121 0.000 1.129 43 Y CA 1.631 59.750 58.100 0.032 0.000 1.201 43 Y CB 0.023 38.447 38.460 -0.060 0.000 0.999 43 Y HN 0.577 nan 8.280 nan 0.000 0.541 44 E N 0.352 120.684 120.200 0.219 0.000 2.106 44 E HA -0.145 4.205 4.350 0.000 0.000 0.192 44 E C 2.328 179.053 176.600 0.208 0.000 0.984 44 E CA 1.123 57.642 56.400 0.198 0.000 0.806 44 E CB -0.329 29.449 29.700 0.130 0.000 0.750 44 E HN 0.425 nan 8.360 nan 0.000 0.458 45 A N 0.059 122.972 122.820 0.154 0.000 1.930 45 A HA -0.153 4.167 4.320 0.000 0.000 0.217 45 A C 1.979 179.649 177.584 0.142 0.000 1.175 45 A CA 1.193 53.301 52.037 0.119 0.000 0.627 45 A CB -0.937 18.110 19.000 0.078 0.000 0.815 45 A HN 0.500 nan 8.150 nan 0.000 0.443 46 W N -0.355 120.940 121.300 -0.008 0.000 2.379 46 W HA -0.158 4.502 4.660 0.000 0.000 0.307 46 W C 1.790 178.313 176.519 0.007 0.000 1.200 46 W CA 1.721 59.044 57.345 -0.036 0.000 1.297 46 W CB -0.524 28.872 29.460 -0.106 0.000 1.140 46 W HN 0.343 nan 8.180 nan 0.000 0.507 47 F N 1.571 121.483 119.950 -0.062 0.000 2.161 47 F HA -0.155 4.372 4.527 0.000 0.000 0.300 47 F C 2.208 177.894 175.800 -0.189 0.000 1.089 47 F CA 2.379 60.231 58.000 -0.248 0.000 1.282 47 F CB -0.914 38.045 39.000 -0.068 0.000 1.010 47 F HN -0.074 nan 8.300 nan 0.000 0.485 48 A N 0.348 123.105 122.820 -0.104 0.000 2.131 48 A HA -0.122 4.198 4.320 0.000 0.000 0.220 48 A C 2.193 179.654 177.584 -0.204 0.000 1.158 48 A CA 1.628 53.585 52.037 -0.132 0.000 0.665 48 A CB -1.114 17.892 19.000 0.010 0.000 0.795 48 A HN 0.538 nan 8.150 nan 0.000 0.460 49 L N -0.749 120.317 121.223 -0.262 0.000 2.179 49 L HA 0.054 4.394 4.340 0.000 0.000 0.208 49 L C 0.443 177.165 176.870 -0.248 0.000 1.096 49 L CA -0.008 54.714 54.840 -0.197 0.000 0.779 49 L CB -0.517 41.440 42.059 -0.170 0.000 0.922 49 L HN 0.258 nan 8.230 nan 0.000 0.443 50 L N 1.028 121.990 121.223 -0.436 0.000 2.410 50 L HA 0.057 4.397 4.340 0.000 0.000 0.273 50 L C 0.143 176.886 176.870 -0.212 0.000 1.144 50 L CA -0.159 54.475 54.840 -0.343 0.000 0.863 50 L CB 0.155 41.922 42.059 -0.485 0.000 1.140 50 L HN 0.089 nan 8.230 nan 0.000 0.463 51 D N 2.400 122.730 120.400 -0.116 0.000 2.371 51 D HA 0.031 4.671 4.640 0.000 0.000 0.242 51 D C 0.813 177.014 176.300 -0.164 0.000 1.218 51 D CA -0.292 53.631 54.000 -0.127 0.000 0.945 51 D CB 1.131 41.886 40.800 -0.075 0.000 1.137 51 D HN 0.352 nan 8.370 nan 0.000 0.464 52 K N 0.354 120.591 120.400 -0.271 0.000 2.148 52 K HA -0.113 4.207 4.320 0.000 0.000 0.204 52 K C 0.945 177.478 176.600 -0.112 0.000 1.050 52 K CA 1.019 57.087 56.287 -0.366 0.000 0.942 52 K CB -0.016 32.304 32.500 -0.299 0.000 0.724 52 K HN 0.399 nan 8.250 nan 0.000 0.446 53 D N 0.024 120.396 120.400 -0.047 0.000 2.460 53 D HA -0.017 4.623 4.640 0.000 0.000 0.229 53 D C 0.078 176.427 176.300 0.082 0.000 1.170 53 D CA -0.460 53.551 54.000 0.018 0.000 0.827 53 D CB -0.676 40.123 40.800 -0.001 0.000 0.973 53 D HN 0.039 nan 8.370 nan 0.000 0.496 54 I N 1.515 122.151 120.570 0.111 0.000 2.752 54 I HA 0.012 4.182 4.170 0.000 0.000 0.289 54 I C -0.311 175.968 176.117 0.271 0.000 1.197 54 I CA 0.243 61.646 61.300 0.171 0.000 1.432 54 I CB 0.244 38.335 38.000 0.153 0.000 1.359 54 I HN 0.138 nan 8.210 nan 0.000 0.571 55 H N 7.639 126.811 119.070 0.171 0.000 2.762 55 H HA 0.202 4.758 4.556 0.000 0.000 0.310 55 H C -1.834 173.670 175.328 0.292 0.000 1.004 55 H CA -0.820 55.349 56.048 0.202 0.000 1.267 55 H CB 0.654 30.488 29.762 0.119 0.000 1.437 55 H HN 0.696 nan 8.280 nan 0.000 0.498 56 Y N 6.760 127.055 120.300 -0.007 0.000 2.434 56 Y HA 0.258 4.808 4.550 0.000 0.000 0.341 56 Y C -1.762 174.166 175.900 0.046 0.000 0.965 56 Y CA -0.801 57.324 58.100 0.042 0.000 1.205 56 Y CB 0.306 38.839 38.460 0.122 0.000 1.121 56 Y HN 0.522 nan 8.280 nan 0.000 0.507 57 F N 7.925 127.649 119.950 -0.377 0.000 2.539 57 F HA 0.549 5.076 4.527 0.000 0.000 0.318 57 F C -1.434 174.274 175.800 -0.153 0.000 1.135 57 F CA -1.272 56.582 58.000 -0.243 0.000 0.915 57 F CB 1.548 40.324 39.000 -0.372 0.000 1.176 57 F HN 0.465 nan 8.300 nan 0.000 0.440 58 M N 10.156 129.418 119.600 -0.562 0.000 2.007 58 M HA 0.437 4.918 4.480 0.000 0.000 0.285 58 M C -2.807 173.101 176.300 -0.653 0.000 0.893 58 M CA -1.947 53.055 55.300 -0.497 0.000 0.925 58 M CB 1.430 33.943 32.600 -0.145 0.000 1.568 58 M HN 0.257 nan 8.290 nan 0.000 0.414 59 P HA 0.167 nan 4.420 nan 0.000 0.272 59 P C -0.882 176.344 177.300 -0.124 0.000 1.240 59 P CA -0.237 62.584 63.100 -0.465 0.000 0.791 59 P CB 0.777 32.406 31.700 -0.119 0.000 0.978 60 L N 1.311 122.456 121.223 -0.131 0.000 2.436 60 L HA 0.353 4.693 4.340 0.000 0.000 0.265 60 L C 1.306 178.196 176.870 0.033 0.000 1.168 60 L CA -0.277 54.499 54.840 -0.107 0.000 0.815 60 L CB 0.019 41.968 42.059 -0.183 0.000 1.109 60 L HN 0.289 nan 8.230 nan 0.000 0.462 61 R N 0.274 120.774 120.500 -0.001 0.000 2.637 61 R HA 0.549 4.889 4.340 0.000 0.000 0.291 61 R C -0.694 175.545 176.300 -0.101 0.000 0.963 61 R CA -0.595 55.414 56.100 -0.151 0.000 0.901 61 R CB 2.208 32.386 30.300 -0.203 0.000 1.160 61 R HN 0.746 nan 8.270 nan 0.000 0.457 62 T N -1.046 113.431 114.554 -0.129 0.000 2.908 62 T HA 0.365 4.715 4.350 0.000 0.000 0.290 62 T C -0.243 174.410 174.700 -0.079 0.000 1.034 62 T CA -1.163 60.892 62.100 -0.075 0.000 1.010 62 T CB 1.351 70.191 68.868 -0.047 0.000 1.068 62 T HN 0.322 nan 8.240 nan 0.000 0.481 63 N N 2.954 121.623 118.700 -0.051 0.000 2.405 63 N HA 0.259 4.999 4.740 0.000 0.000 0.260 63 N C -0.308 175.182 175.510 -0.033 0.000 1.152 63 N CA -0.293 52.731 53.050 -0.042 0.000 0.948 63 N CB 0.399 38.868 38.487 -0.031 0.000 1.111 63 N HN 0.425 nan 8.380 nan 0.000 0.485 64 R N 1.544 122.025 120.500 -0.033 0.000 2.750 64 R HA 0.450 4.790 4.340 0.000 0.000 0.281 64 R C 0.354 176.646 176.300 -0.013 0.000 0.972 64 R CA -0.827 55.261 56.100 -0.020 0.000 0.912 64 R CB 1.385 31.674 30.300 -0.019 0.000 1.187 64 R HN 0.362 nan 8.270 nan 0.000 0.464 65 M N 2.425 122.020 119.600 -0.007 0.000 2.245 65 M HA 0.063 4.543 4.480 0.000 0.000 0.330 65 M C 1.856 178.157 176.300 0.001 0.000 1.098 65 M CA -0.169 55.129 55.300 -0.003 0.000 1.172 65 M CB 0.149 32.749 32.600 -0.001 0.000 1.467 65 M HN 0.449 nan 8.290 nan 0.000 0.454 66 I N 1.294 121.866 120.570 0.004 0.000 2.236 66 I HA -0.314 3.856 4.170 0.000 0.000 0.249 66 I C 2.252 178.375 176.117 0.010 0.000 1.102 66 I CA 1.670 62.975 61.300 0.009 0.000 1.365 66 I CB -1.217 36.788 38.000 0.010 0.000 1.051 66 I HN 0.743 nan 8.210 nan 0.000 0.420 67 R N 1.277 121.782 120.500 0.007 0.000 2.139 67 R HA -0.173 4.167 4.340 0.000 0.000 0.243 67 R C 1.175 177.480 176.300 0.009 0.000 1.145 67 R CA 1.542 57.647 56.100 0.007 0.000 0.976 67 R CB -0.079 30.224 30.300 0.005 0.000 0.866 67 R HN 0.426 nan 8.270 nan 0.000 0.449 68 E N -1.881 118.324 120.200 0.008 0.000 2.869 68 E HA 0.175 4.525 4.350 0.000 0.000 0.207 68 E C 0.694 177.302 176.600 0.013 0.000 0.986 68 E CA 0.134 56.540 56.400 0.010 0.000 1.131 68 E CB 1.078 30.782 29.700 0.007 0.000 1.098 68 E HN 0.483 nan 8.360 nan 0.000 0.459 69 G N 1.884 110.694 108.800 0.017 0.000 2.422 69 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 69 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 69 G C 1.409 176.335 174.900 0.043 0.000 1.140 69 G CA 0.491 45.605 45.100 0.023 0.000 0.775 69 G HN 0.296 nan 8.290 nan 0.000 0.545 70 E N 0.795 121.022 120.200 0.045 0.000 2.516 70 E HA -0.000 4.350 4.350 0.000 0.000 0.199 70 E C 1.585 178.226 176.600 0.068 0.000 1.069 70 E CA 0.255 56.691 56.400 0.059 0.000 0.876 70 E CB -0.299 29.424 29.700 0.037 0.000 0.843 70 E HN 0.480 nan 8.360 nan 0.000 0.530 71 L N 0.436 121.690 121.223 0.053 0.000 2.728 71 L HA 0.206 4.546 4.340 0.000 0.000 0.238 71 L C 2.207 179.103 176.870 0.044 0.000 1.143 71 L CA -0.129 54.743 54.840 0.053 0.000 0.937 71 L CB 0.079 42.157 42.059 0.031 0.000 1.225 71 L HN 0.046 nan 8.230 nan 0.000 0.507 72 E N 0.699 120.913 120.200 0.024 0.000 2.058 72 E HA -0.178 4.172 4.350 0.000 0.000 0.194 72 E C -0.098 176.411 176.600 -0.151 0.000 0.997 72 E CA 1.338 57.678 56.400 -0.100 0.000 0.801 72 E CB 0.170 29.756 29.700 -0.189 0.000 0.746 72 E HN 0.321 nan 8.360 nan 0.000 0.450 73 Y N 0.519 120.892 120.300 0.121 0.000 2.376 73 Y HA 0.138 4.688 4.550 0.000 0.000 0.325 73 Y C 0.550 176.535 175.900 0.142 0.000 1.199 73 Y CA -0.750 57.445 58.100 0.158 0.000 1.206 73 Y CB 1.498 40.146 38.460 0.313 0.000 1.229 73 Y HN -0.063 nan 8.280 nan 0.000 0.480 74 S N 0.665 116.546 115.700 0.302 0.000 2.592 74 S HA 0.633 5.103 4.470 0.000 0.000 0.271 74 S C 0.349 175.142 174.600 0.321 0.000 1.326 74 S CA -0.464 57.870 58.200 0.223 0.000 1.024 74 S CB 1.056 64.334 63.200 0.129 0.000 0.921 74 S HN 0.903 nan 8.310 nan 0.000 0.527 75 G N 0.571 109.515 108.800 0.240 0.000 2.537 75 G HA2 0.387 4.347 3.960 0.000 0.000 0.297 75 G HA3 0.387 4.347 3.960 0.000 0.000 0.297 75 G C 0.099 175.136 174.900 0.229 0.000 1.310 75 G CA -0.384 44.846 45.100 0.217 0.000 1.027 75 G HN 0.807 nan 8.290 nan 0.000 0.505 76 D N -1.586 118.874 120.400 0.100 0.000 2.264 76 D HA -0.102 4.538 4.640 0.000 0.000 0.208 76 D C 1.681 178.016 176.300 0.058 0.000 0.966 76 D CA 1.022 55.027 54.000 0.009 0.000 0.864 76 D CB 0.118 40.865 40.800 -0.089 0.000 0.933 76 D HN 0.431 nan 8.370 nan 0.000 0.499 77 Q N -0.101 119.740 119.800 0.068 0.000 2.247 77 Q HA 0.151 4.491 4.340 0.000 0.000 0.204 77 Q C -0.474 175.573 176.000 0.080 0.000 0.872 77 Q CA -0.127 55.713 55.803 0.062 0.000 0.951 77 Q CB 0.616 29.376 28.738 0.038 0.000 1.099 77 Q HN 0.289 nan 8.270 nan 0.000 0.501 78 D N -0.359 120.108 120.400 0.113 0.000 2.442 78 D HA 0.290 4.930 4.640 0.000 0.000 0.254 78 D C -0.006 176.362 176.300 0.114 0.000 1.069 78 D CA -0.599 53.462 54.000 0.102 0.000 1.017 78 D CB 1.160 42.023 40.800 0.104 0.000 1.172 78 D HN 0.016 nan 8.370 nan 0.000 0.561 79 L N 0.265 121.526 121.223 0.063 0.000 2.464 79 L HA 0.446 4.786 4.340 0.000 0.000 0.264 79 L C 0.468 177.333 176.870 -0.007 0.000 1.199 79 L CA 0.045 54.903 54.840 0.030 0.000 0.818 79 L CB 0.522 42.571 42.059 -0.017 0.000 1.102 79 L HN 0.455 nan 8.230 nan 0.000 0.473 80 A N -0.046 122.739 122.820 -0.059 0.000 2.583 80 A HA 0.443 4.764 4.320 0.000 0.000 0.289 80 A C 0.190 177.585 177.584 -0.314 0.000 1.151 80 A CA -0.601 51.311 52.037 -0.208 0.000 0.695 80 A CB 0.928 19.874 19.000 -0.090 0.000 1.290 80 A HN 0.787 nan 8.150 nan 0.000 0.419 81 H N -0.661 118.261 119.070 -0.248 0.000 2.372 81 H HA 0.194 4.750 4.556 0.000 0.000 0.301 81 H C -0.535 174.425 175.328 -0.613 0.000 1.065 81 H CA 1.439 57.222 56.048 -0.441 0.000 1.364 81 H CB 0.073 29.520 29.762 -0.526 0.000 1.406 81 H HN 0.474 nan 8.280 nan 0.000 0.521 82 F N 0.422 120.399 119.950 0.045 0.000 2.561 82 F HA 0.282 4.809 4.527 0.000 0.000 0.313 82 F C -0.465 175.426 175.800 0.151 0.000 1.126 82 F CA -1.005 57.070 58.000 0.125 0.000 0.918 82 F CB 2.611 41.743 39.000 0.220 0.000 1.199 82 F HN -0.185 nan 8.300 nan 0.000 0.444 83 D N 3.124 123.804 120.400 0.466 0.000 2.328 83 D HA 0.190 4.830 4.640 0.000 0.000 0.243 83 D C -1.188 175.364 176.300 0.420 0.000 1.324 83 D CA -0.212 54.084 54.000 0.494 0.000 0.966 83 D CB 0.939 42.045 40.800 0.510 0.000 1.324 83 D HN 0.420 nan 8.370 nan 0.000 0.549 84 E N 1.140 121.588 120.200 0.414 0.000 2.256 84 E HA 0.449 4.799 4.350 0.000 0.000 0.267 84 E C 0.308 177.122 176.600 0.357 0.000 0.892 84 E CA -0.683 55.934 56.400 0.361 0.000 0.775 84 E CB 1.900 31.802 29.700 0.336 0.000 1.207 84 E HN 0.432 nan 8.360 nan 0.000 0.420 85 T N -2.434 112.293 114.554 0.289 0.000 2.889 85 T HA 0.197 4.547 4.350 0.000 0.000 0.278 85 T C 1.133 175.988 174.700 0.258 0.000 0.995 85 T CA -0.551 61.709 62.100 0.267 0.000 0.966 85 T CB 1.137 70.136 68.868 0.217 0.000 1.237 85 T HN 0.545 nan 8.240 nan 0.000 0.591 86 H N 0.411 119.576 119.070 0.159 0.000 2.387 86 H HA -0.096 4.460 4.556 0.000 0.000 0.299 86 H C 1.741 177.226 175.328 0.262 0.000 1.099 86 H CA 2.340 58.494 56.048 0.176 0.000 1.315 86 H CB 0.123 29.936 29.762 0.086 0.000 1.380 86 H HN 0.789 nan 8.280 nan 0.000 0.513 87 E N -0.402 119.949 120.200 0.253 0.000 2.031 87 E HA -0.145 4.206 4.350 0.000 0.000 0.193 87 E C 2.376 179.078 176.600 0.171 0.000 0.994 87 E CA 2.013 58.528 56.400 0.191 0.000 0.800 87 E CB -0.119 29.675 29.700 0.157 0.000 0.752 87 E HN 0.599 nan 8.360 nan 0.000 0.447 88 T N -0.651 114.001 114.554 0.164 0.000 2.951 88 T HA -0.067 4.283 4.350 0.000 0.000 0.268 88 T C 1.881 176.657 174.700 0.126 0.000 1.073 88 T CA 0.647 62.835 62.100 0.146 0.000 1.134 88 T CB 0.004 68.973 68.868 0.168 0.000 0.884 88 T HN -0.073 nan 8.240 nan 0.000 0.479 89 M N 0.389 120.071 119.600 0.137 0.000 2.159 89 M HA 0.067 4.547 4.480 0.000 0.000 0.263 89 M C 2.139 178.420 176.300 -0.032 0.000 1.063 89 M CA 1.211 56.577 55.300 0.108 0.000 1.110 89 M CB -1.209 31.486 32.600 0.157 0.000 1.374 89 M HN 0.425 nan 8.290 nan 0.000 0.411 90 Y N 0.867 121.023 120.300 -0.240 0.000 2.181 90 Y HA -0.115 4.435 4.550 0.000 0.000 0.288 90 Y C 2.267 177.953 175.900 -0.356 0.000 1.146 90 Y CA 1.930 59.660 58.100 -0.617 0.000 1.164 90 Y CB -0.755 37.449 38.460 -0.426 0.000 0.982 90 Y HN 0.242 nan 8.280 nan 0.000 0.515 91 G N 0.065 108.776 108.800 -0.148 0.000 2.422 91 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 91 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 91 G C 1.748 176.536 174.900 -0.186 0.000 1.146 91 G CA 0.826 45.831 45.100 -0.159 0.000 0.769 91 G HN 0.373 nan 8.290 nan 0.000 0.547 92 R N -0.246 120.193 120.500 -0.102 0.000 2.081 92 R HA -0.007 4.333 4.340 0.000 0.000 0.235 92 R C 2.483 178.740 176.300 -0.072 0.000 1.131 92 R CA 1.025 57.117 56.100 -0.012 0.000 0.960 92 R CB -0.340 30.065 30.300 0.174 0.000 0.856 92 R HN 0.269 nan 8.270 nan 0.000 0.436 93 I N 0.758 121.180 120.570 -0.248 0.000 2.226 93 I HA -0.245 3.925 4.170 0.000 0.000 0.245 93 I C 2.414 178.283 176.117 -0.414 0.000 1.100 93 I CA 1.368 62.438 61.300 -0.384 0.000 1.374 93 I CB -0.888 36.749 38.000 -0.606 0.000 1.057 93 I HN 0.107 nan 8.210 nan 0.000 0.413 94 R N 1.295 121.472 120.500 -0.538 0.000 2.103 94 R HA -0.223 4.117 4.340 0.000 0.000 0.242 94 R C 2.365 178.496 176.300 -0.281 0.000 1.142 94 R CA 1.917 57.752 56.100 -0.440 0.000 0.960 94 R CB -0.249 29.771 30.300 -0.468 0.000 0.858 94 R HN 0.339 nan 8.270 nan 0.000 0.439 95 K N -0.536 119.718 120.400 -0.243 0.000 2.031 95 K HA -0.074 4.246 4.320 0.000 0.000 0.205 95 K C 1.801 178.266 176.600 -0.224 0.000 1.049 95 K CA 1.468 57.632 56.287 -0.206 0.000 0.939 95 K CB -0.238 32.166 32.500 -0.159 0.000 0.717 95 K HN 0.156 nan 8.250 nan 0.000 0.438 96 V N 1.822 121.585 119.914 -0.252 0.000 2.913 96 V HA -0.132 3.988 4.120 0.000 0.000 0.260 96 V C 1.766 177.676 176.094 -0.306 0.000 1.098 96 V CA 2.227 64.324 62.300 -0.338 0.000 1.121 96 V CB -0.351 31.162 31.823 -0.517 0.000 0.714 96 V HN 0.755 nan 8.190 nan 0.000 0.487 97 T N -3.645 110.773 114.554 -0.228 0.000 3.040 97 T HA 0.141 4.491 4.350 0.000 0.000 0.250 97 T C 1.068 175.700 174.700 -0.114 0.000 1.058 97 T CA 0.654 62.690 62.100 -0.108 0.000 0.988 97 T CB 0.066 68.889 68.868 -0.075 0.000 0.993 97 T HN 0.346 nan 8.240 nan 0.000 0.519 98 S N 0.998 116.597 115.700 -0.168 0.000 2.564 98 S HA 0.128 4.598 4.470 0.000 0.000 0.278 98 S C 0.823 175.298 174.600 -0.208 0.000 1.333 98 S CA -0.556 57.533 58.200 -0.185 0.000 1.048 98 S CB 0.381 63.446 63.200 -0.225 0.000 0.900 98 S HN 0.249 nan 8.310 nan 0.000 0.505 99 D N 2.273 122.556 120.400 -0.195 0.000 2.312 99 D HA -0.063 4.577 4.640 0.000 0.000 0.211 99 D C 1.575 177.615 176.300 -0.434 0.000 0.964 99 D CA 1.123 55.002 54.000 -0.201 0.000 0.877 99 D CB 0.062 40.796 40.800 -0.109 0.000 0.924 99 D HN 0.501 nan 8.370 nan 0.000 0.515 100 V N -2.494 117.060 119.914 -0.600 0.000 3.621 100 V HA 0.390 4.510 4.120 0.000 0.000 0.285 100 V C 1.172 176.447 176.094 -1.366 0.000 1.346 100 V CA -0.087 61.491 62.300 -1.204 0.000 1.104 100 V CB 0.161 31.580 31.823 -0.672 0.000 0.913 100 V HN -0.048 nan 8.190 nan 0.000 0.432 101 G N 0.261 108.615 108.800 -0.744 0.000 2.716 101 G HA2 0.209 4.169 3.960 0.000 0.000 0.296 101 G HA3 0.209 4.169 3.960 0.000 0.000 0.296 101 G C 0.296 175.001 174.900 -0.325 0.000 0.811 101 G CA -0.371 44.443 45.100 -0.478 0.000 1.758 101 G HN 0.639 nan 8.290 nan 0.000 0.512 102 W N 2.070 123.354 121.300 -0.027 0.000 2.363 102 W HA -0.055 4.605 4.660 0.000 0.000 0.296 102 W C 2.486 178.991 176.519 -0.023 0.000 1.212 102 W CA 0.609 57.942 57.345 -0.020 0.000 1.260 102 W CB 0.060 29.511 29.460 -0.016 0.000 1.131 102 W HN 0.550 nan 8.180 nan 0.000 0.530 103 A N 0.111 123.027 122.820 0.160 0.000 2.076 103 A HA -0.149 4.171 4.320 0.000 0.000 0.220 103 A C 1.435 179.042 177.584 0.038 0.000 1.160 103 A CA 1.446 53.531 52.037 0.080 0.000 0.653 103 A CB -0.272 18.748 19.000 0.034 0.000 0.801 103 A HN 0.158 nan 8.150 nan 0.000 0.455 104 E N -0.563 119.646 120.200 0.014 0.000 2.995 104 E HA 0.165 4.515 4.350 0.000 0.000 0.203 104 E C -1.079 175.536 176.600 0.025 0.000 0.980 104 E CA -0.134 56.268 56.400 0.002 0.000 1.172 104 E CB 0.013 29.681 29.700 -0.054 0.000 1.088 104 E HN 0.444 nan 8.360 nan 0.000 0.463 105 N N 1.340 120.085 118.700 0.076 0.000 2.629 105 N HA 0.233 4.973 4.740 0.000 0.000 0.277 105 N C -2.944 172.675 175.510 0.182 0.000 1.188 105 N CA -1.421 51.694 53.050 0.107 0.000 0.835 105 N CB 1.334 39.859 38.487 0.063 0.000 1.420 105 N HN -0.225 nan 8.380 nan 0.000 0.542 106 P HA 0.186 nan 4.420 nan 0.000 0.266 106 P C -2.561 174.779 177.300 0.066 0.000 1.193 106 P CA -0.522 62.625 63.100 0.079 0.000 0.770 106 P CB 0.095 31.832 31.700 0.062 0.000 0.836 107 P HA 0.162 nan 4.420 nan 0.000 0.276 107 P C -0.456 176.871 177.300 0.046 0.000 1.244 107 P CA -0.188 62.947 63.100 0.058 0.000 0.801 107 P CB 0.605 32.350 31.700 0.075 0.000 1.006 108 S N 0.911 116.636 115.700 0.042 0.000 2.632 108 S HA 0.370 4.840 4.470 0.000 0.000 0.267 108 S C 0.197 174.809 174.600 0.021 0.000 1.276 108 S CA -0.623 57.593 58.200 0.026 0.000 0.998 108 S CB 0.263 63.470 63.200 0.012 0.000 0.953 108 S HN 0.279 nan 8.310 nan 0.000 0.547 109 R N 1.586 122.096 120.500 0.018 0.000 2.275 109 R HA 0.386 4.726 4.340 0.000 0.000 0.326 109 R C -0.128 176.189 176.300 0.028 0.000 0.973 109 R CA -0.355 55.754 56.100 0.014 0.000 0.854 109 R CB 1.154 31.472 30.300 0.030 0.000 1.156 109 R HN 0.765 nan 8.270 nan 0.000 0.487 110 T N -0.413 114.138 114.554 -0.005 0.000 2.952 110 T HA 0.649 4.999 4.350 0.000 0.000 0.286 110 T C -0.280 174.421 174.700 0.001 0.000 1.024 110 T CA -1.036 61.056 62.100 -0.014 0.000 1.029 110 T CB 2.040 70.870 68.868 -0.064 0.000 1.094 110 T HN 0.397 nan 8.240 nan 0.000 0.515 111 R N 0.678 121.171 120.500 -0.012 0.000 2.605 111 R HA 0.342 4.682 4.340 0.000 0.000 0.291 111 R C -1.914 174.372 176.300 -0.024 0.000 1.226 111 R CA -0.433 55.680 56.100 0.021 0.000 0.981 111 R CB 0.043 30.356 30.300 0.021 0.000 1.215 111 R HN 0.890 nan 8.270 nan 0.000 0.428 112 H N 4.021 123.081 119.070 -0.017 0.000 2.872 112 H HA 0.268 4.824 4.556 0.000 0.000 0.273 112 H C -0.483 174.879 175.328 0.055 0.000 1.205 112 H CA -0.478 55.572 56.048 0.004 0.000 1.342 112 H CB 0.673 30.388 29.762 -0.079 0.000 1.469 112 H HN 0.267 nan 8.280 nan 0.000 0.487 113 L N 5.038 126.365 121.223 0.172 0.000 2.295 113 L HA 0.229 4.569 4.340 0.000 0.000 0.288 113 L C -0.767 176.219 176.870 0.194 0.000 1.079 113 L CA -0.243 54.679 54.840 0.137 0.000 0.830 113 L CB 0.169 42.282 42.059 0.090 0.000 1.200 113 L HN 0.340 nan 8.230 nan 0.000 0.438 114 V N 4.738 124.777 119.914 0.207 0.000 2.427 114 V HA 0.744 4.864 4.120 0.000 0.000 0.286 114 V C 0.201 176.452 176.094 0.262 0.000 1.034 114 V CA -0.195 62.254 62.300 0.249 0.000 0.893 114 V CB 1.187 33.185 31.823 0.291 0.000 0.982 114 V HN 0.867 nan 8.190 nan 0.000 0.452 115 S N 3.095 118.905 115.700 0.183 0.000 2.752 115 S HA 0.533 5.003 4.470 0.000 0.000 0.284 115 S C -0.548 174.105 174.600 0.088 0.000 1.189 115 S CA -0.461 57.830 58.200 0.152 0.000 0.835 115 S CB 1.230 64.493 63.200 0.105 0.000 1.192 115 S HN 0.900 nan 8.310 nan 0.000 0.506 116 N N -0.225 118.512 118.700 0.062 0.000 2.783 116 N HA -0.123 4.617 4.740 0.000 0.000 0.247 116 N C -0.858 174.656 175.510 0.005 0.000 1.089 116 N CA 0.861 53.924 53.050 0.021 0.000 0.690 116 N CB -1.720 36.771 38.487 0.007 0.000 0.991 116 N HN 0.374 nan 8.380 nan 0.000 0.552 117 V N 1.197 121.129 119.914 0.029 0.000 2.405 117 V HA 0.269 4.389 4.120 0.000 0.000 0.264 117 V C 0.913 177.010 176.094 0.006 0.000 1.048 117 V CA -0.080 62.238 62.300 0.030 0.000 0.966 117 V CB 0.354 32.223 31.823 0.078 0.000 1.015 117 V HN 0.186 nan 8.190 nan 0.000 0.477 118 I N 5.604 126.161 120.570 -0.022 0.000 2.378 118 I HA 0.442 4.612 4.170 0.000 0.000 0.291 118 I C -0.363 175.801 176.117 0.079 0.000 0.992 118 I CA -0.694 60.627 61.300 0.035 0.000 1.154 118 I CB 1.936 39.996 38.000 0.100 0.000 1.315 118 I HN 0.243 nan 8.210 nan 0.000 0.448 119 V N 6.444 126.428 119.914 0.116 0.000 2.398 119 V HA 0.371 4.491 4.120 0.000 0.000 0.286 119 V C -0.028 176.207 176.094 0.234 0.000 1.026 119 V CA -0.700 61.672 62.300 0.121 0.000 0.868 119 V CB 1.598 33.401 31.823 -0.033 0.000 0.982 119 V HN 0.626 nan 8.190 nan 0.000 0.443 120 K N 3.637 124.229 120.400 0.319 0.000 2.358 120 K HA 0.461 4.781 4.320 0.000 0.000 0.260 120 K C -0.459 176.319 176.600 0.297 0.000 0.956 120 K CA -0.555 55.910 56.287 0.297 0.000 0.834 120 K CB 1.409 34.090 32.500 0.301 0.000 1.102 120 K HN 0.736 nan 8.250 nan 0.000 0.431 121 E N 2.340 122.702 120.200 0.270 0.000 2.223 121 E HA 0.025 4.375 4.350 0.000 0.000 0.282 121 E C 0.097 176.778 176.600 0.135 0.000 1.046 121 E CA -0.164 56.411 56.400 0.291 0.000 0.857 121 E CB 1.068 30.932 29.700 0.275 0.000 1.055 121 E HN 0.616 nan 8.360 nan 0.000 0.409 122 T N -0.387 114.204 114.554 0.063 0.000 2.788 122 T HA 0.350 4.700 4.350 0.000 0.000 0.280 122 T C 1.023 175.713 174.700 -0.016 0.000 0.984 122 T CA -0.387 61.720 62.100 0.010 0.000 0.972 122 T CB 1.377 70.235 68.868 -0.016 0.000 1.039 122 T HN 0.382 nan 8.240 nan 0.000 0.530 123 A N 0.298 123.106 122.820 -0.020 0.000 2.235 123 A HA 0.304 4.624 4.320 0.000 0.000 0.208 123 A C 1.026 178.585 177.584 -0.041 0.000 1.172 123 A CA -0.078 51.945 52.037 -0.023 0.000 0.786 123 A CB -0.770 18.219 19.000 -0.019 0.000 0.804 123 A HN 0.815 nan 8.150 nan 0.000 0.479 124 T N 2.298 116.813 114.554 -0.065 0.000 2.794 124 T HA 0.481 4.831 4.350 0.000 0.000 0.280 124 T C -2.795 171.826 174.700 -0.133 0.000 0.987 124 T CA -1.163 60.886 62.100 -0.085 0.000 0.993 124 T CB 1.500 70.316 68.868 -0.086 0.000 0.939 124 T HN 0.019 nan 8.240 nan 0.000 0.449 125 P HA 0.167 nan 4.420 nan 0.000 0.267 125 P C 0.129 177.295 177.300 -0.223 0.000 1.200 125 P CA 0.139 63.158 63.100 -0.134 0.000 0.772 125 P CB 0.248 31.900 31.700 -0.081 0.000 0.855 126 D N -1.267 118.952 120.400 -0.302 0.000 3.039 126 D HA -0.138 4.502 4.640 0.000 0.000 0.222 126 D C -0.475 175.432 176.300 -0.655 0.000 1.179 126 D CA 1.460 55.226 54.000 -0.390 0.000 0.880 126 D CB -1.936 38.775 40.800 -0.148 0.000 1.115 126 D HN 0.334 nan 8.370 nan 0.000 0.416 127 T N 0.313 114.387 114.554 -0.800 0.000 2.792 127 T HA 0.622 4.972 4.350 0.000 0.000 0.280 127 T C -0.108 174.153 174.700 -0.733 0.000 0.990 127 T CA -0.468 61.279 62.100 -0.589 0.000 0.960 127 T CB 0.929 69.644 68.868 -0.255 0.000 0.939 127 T HN -0.077 nan 8.240 nan 0.000 0.439 128 F N 1.164 121.132 119.950 0.030 0.000 2.540 128 F HA 0.473 5.000 4.527 0.000 0.000 0.317 128 F C 0.563 176.400 175.800 0.062 0.000 1.104 128 F CA -1.145 56.873 58.000 0.030 0.000 0.913 128 F CB 1.814 40.798 39.000 -0.026 0.000 1.170 128 F HN 0.392 nan 8.300 nan 0.000 0.450 129 E N 2.389 122.770 120.200 0.302 0.000 2.046 129 E HA 0.505 4.855 4.350 0.000 0.000 0.279 129 E C -1.401 175.438 176.600 0.399 0.000 0.989 129 E CA -0.383 56.209 56.400 0.319 0.000 0.798 129 E CB 1.115 30.996 29.700 0.302 0.000 1.086 129 E HN 0.403 nan 8.360 nan 0.000 0.399 130 V N 4.353 124.430 119.914 0.272 0.000 2.448 130 V HA 0.315 4.435 4.120 0.000 0.000 0.295 130 V C -0.215 175.830 176.094 -0.083 0.000 1.025 130 V CA -1.027 61.356 62.300 0.138 0.000 0.859 130 V CB 1.668 33.600 31.823 0.183 0.000 0.988 130 V HN 0.579 nan 8.190 nan 0.000 0.431 131 N N 2.878 121.292 118.700 -0.477 0.000 2.399 131 N HA 0.704 5.444 4.740 0.000 0.000 0.295 131 N C -0.669 174.679 175.510 -0.272 0.000 1.048 131 N CA -0.128 52.540 53.050 -0.636 0.000 0.886 131 N CB 1.794 39.385 38.487 -1.493 0.000 1.185 131 N HN 0.893 nan 8.380 nan 0.000 0.487 132 S N 1.581 117.176 115.700 -0.176 0.000 2.556 132 S HA 0.856 5.326 4.470 0.000 0.000 0.271 132 S C -1.132 173.456 174.600 -0.021 0.000 1.135 132 S CA -0.961 57.177 58.200 -0.104 0.000 0.858 132 S CB 1.069 64.139 63.200 -0.215 0.000 1.114 132 S HN 0.699 nan 8.310 nan 0.000 0.468 133 A N 1.607 124.437 122.820 0.017 0.000 2.294 133 A HA 0.986 5.306 4.320 0.000 0.000 0.330 133 A C -0.615 177.058 177.584 0.147 0.000 1.133 133 A CA -0.889 51.166 52.037 0.029 0.000 0.836 133 A CB 0.466 19.451 19.000 -0.024 0.000 1.190 133 A HN 1.783 nan 8.150 nan 0.000 0.492 134 F N -1.343 118.625 119.950 0.030 0.000 2.654 134 F HA 0.783 5.310 4.527 0.000 0.000 0.308 134 F C -1.535 174.313 175.800 0.080 0.000 1.108 134 F CA -1.250 56.786 58.000 0.060 0.000 0.957 134 F CB 0.982 40.032 39.000 0.084 0.000 1.309 134 F HN 0.288 nan 8.300 nan 0.000 0.446 135 I N 3.393 124.120 120.570 0.262 0.000 2.389 135 I HA 0.407 4.577 4.170 0.000 0.000 0.288 135 I C -1.074 175.257 176.117 0.357 0.000 0.999 135 I CA -0.548 60.897 61.300 0.242 0.000 1.129 135 I CB 1.838 39.915 38.000 0.128 0.000 1.288 135 I HN 0.713 nan 8.210 nan 0.000 0.444 136 L N 7.253 128.738 121.223 0.438 0.000 2.264 136 L HA 0.404 4.744 4.340 0.000 0.000 0.289 136 L C -1.349 175.646 176.870 0.209 0.000 1.044 136 L CA -0.687 54.239 54.840 0.144 0.000 0.807 136 L CB 0.722 42.736 42.059 -0.075 0.000 1.192 136 L HN 0.555 nan 8.230 nan 0.000 0.425 137 Y N 5.920 126.213 120.300 -0.011 0.000 2.369 137 Y HA 0.376 4.926 4.550 0.000 0.000 0.337 137 Y C -0.362 175.531 175.900 -0.012 0.000 0.961 137 Y CA -0.573 57.532 58.100 0.008 0.000 1.186 137 Y CB 0.497 38.949 38.460 -0.013 0.000 1.139 137 Y HN 0.469 nan 8.280 nan 0.000 0.494 138 R N 6.537 126.925 120.500 -0.186 0.000 2.246 138 R HA 0.231 4.571 4.340 0.000 0.000 0.332 138 R C -1.348 174.826 176.300 -0.209 0.000 0.974 138 R CA -0.249 55.793 56.100 -0.096 0.000 0.837 138 R CB 0.733 31.062 30.300 0.049 0.000 1.145 138 R HN 0.852 nan 8.270 nan 0.000 0.467 139 N N 3.799 122.464 118.700 -0.058 0.000 2.372 139 N HA 0.256 4.996 4.740 0.000 0.000 0.291 139 N C -1.216 174.295 175.510 0.002 0.000 1.024 139 N CA -0.379 52.658 53.050 -0.022 0.000 0.873 139 N CB 1.642 40.203 38.487 0.122 0.000 1.206 139 N HN 0.517 nan 8.380 nan 0.000 0.486 140 R N 4.540 125.035 120.500 -0.009 0.000 2.575 140 R HA 0.407 4.747 4.340 0.000 0.000 0.293 140 R C 0.577 176.880 176.300 0.006 0.000 0.983 140 R CA -0.301 55.801 56.100 0.004 0.000 0.887 140 R CB 0.959 31.260 30.300 0.001 0.000 1.184 140 R HN 0.737 nan 8.270 nan 0.000 0.445 141 L N 1.074 122.306 121.223 0.015 0.000 5.712 141 L HA -0.485 3.855 4.340 0.000 0.000 0.053 141 L C 1.290 178.167 176.870 0.011 0.000 2.787 141 L CA 1.952 56.800 54.840 0.014 0.000 1.527 141 L CB -0.941 41.125 42.059 0.010 0.000 2.908 141 L HN 0.798 nan 8.230 nan 0.000 0.994 142 E N -0.554 119.649 120.200 0.006 0.000 2.045 142 E HA 0.025 4.375 4.350 0.000 0.000 0.190 142 E C 1.442 178.045 176.600 0.005 0.000 0.968 142 E CA 1.117 57.520 56.400 0.005 0.000 0.813 142 E CB 0.166 29.866 29.700 0.001 0.000 0.780 142 E HN 0.401 nan 8.360 nan 0.000 0.455 143 R N 0.167 120.665 120.500 -0.002 0.000 2.539 143 R HA 0.153 4.493 4.340 0.000 0.000 0.342 143 R C 0.150 176.439 176.300 -0.019 0.000 0.941 143 R CA -0.048 56.049 56.100 -0.005 0.000 1.146 143 R CB 0.572 30.867 30.300 -0.008 0.000 1.541 143 R HN 0.120 nan 8.270 nan 0.000 0.525 144 Q N 1.972 121.758 119.800 -0.024 0.000 2.296 144 Q HA 0.234 4.574 4.340 0.000 0.000 0.263 144 Q C -1.060 174.893 176.000 -0.080 0.000 1.026 144 Q CA 0.182 55.958 55.803 -0.046 0.000 0.912 144 Q CB 0.954 29.671 28.738 -0.034 0.000 1.198 144 Q HN -0.145 nan 8.270 nan 0.000 0.407 145 V N 5.408 125.247 119.914 -0.124 0.000 2.443 145 V HA 0.287 4.407 4.120 0.000 0.000 0.293 145 V C -0.854 175.070 176.094 -0.283 0.000 1.021 145 V CA -0.820 61.335 62.300 -0.241 0.000 0.848 145 V CB 1.816 33.494 31.823 -0.242 0.000 0.998 145 V HN 0.788 nan 8.190 nan 0.000 0.424 146 D N 5.692 125.898 120.400 -0.324 0.000 2.344 146 D HA 0.533 5.173 4.640 0.000 0.000 0.239 146 D C -0.486 175.501 176.300 -0.521 0.000 1.064 146 D CA -0.115 53.647 54.000 -0.396 0.000 0.829 146 D CB 2.806 43.462 40.800 -0.239 0.000 1.129 146 D HN 0.343 nan 8.370 nan 0.000 0.506 147 I N 2.516 122.741 120.570 -0.575 0.000 2.355 147 I HA 0.310 4.480 4.170 0.000 0.000 0.288 147 I C -0.538 175.310 176.117 -0.448 0.000 0.999 147 I CA -0.679 60.394 61.300 -0.379 0.000 1.163 147 I CB 0.669 38.552 38.000 -0.196 0.000 1.316 147 I HN 0.081 nan 8.210 nan 0.000 0.454 148 F N 4.680 124.657 119.950 0.044 0.000 2.492 148 F HA 0.810 5.337 4.527 0.000 0.000 0.327 148 F C 0.356 176.217 175.800 0.100 0.000 1.079 148 F CA -0.669 57.414 58.000 0.138 0.000 0.967 148 F CB 1.877 41.099 39.000 0.369 0.000 1.169 148 F HN 0.409 nan 8.300 nan 0.000 0.472 149 A N 1.284 124.173 122.820 0.115 0.000 2.486 149 A HA 0.937 5.257 4.320 0.000 0.000 0.300 149 A C -0.470 176.814 177.584 -0.500 0.000 1.048 149 A CA -0.055 51.832 52.037 -0.250 0.000 0.696 149 A CB 1.581 20.490 19.000 -0.152 0.000 1.278 149 A HN 1.165 nan 8.150 nan 0.000 0.405 150 G N 0.370 108.490 108.800 -1.133 0.000 2.435 150 G HA2 0.598 4.558 3.960 0.000 0.000 0.296 150 G HA3 0.598 4.558 3.960 0.000 0.000 0.296 150 G C -1.496 173.005 174.900 -0.666 0.000 1.240 150 G CA 0.057 44.699 45.100 -0.764 0.000 0.872 150 G HN 1.257 nan 8.290 nan 0.000 0.480 151 E N -0.440 119.677 120.200 -0.139 0.000 2.314 151 E HA 0.748 5.098 4.350 0.000 0.000 0.272 151 E C -1.088 175.620 176.600 0.181 0.000 0.884 151 E CA -1.035 55.399 56.400 0.057 0.000 0.753 151 E CB 2.494 32.182 29.700 -0.021 0.000 1.213 151 E HN 0.332 nan 8.360 nan 0.000 0.432 152 R N 1.159 121.753 120.500 0.157 0.000 2.486 152 R HA 0.458 4.798 4.340 0.000 0.000 0.286 152 R C -0.335 175.957 176.300 -0.013 0.000 0.999 152 R CA -0.443 55.686 56.100 0.049 0.000 0.993 152 R CB 1.235 31.528 30.300 -0.012 0.000 1.084 152 R HN 0.438 nan 8.270 nan 0.000 0.487 153 R N 1.946 122.454 120.500 0.012 0.000 2.407 153 R HA 0.283 4.623 4.340 0.000 0.000 0.298 153 R C -1.138 175.242 176.300 0.132 0.000 1.166 153 R CA -0.666 55.476 56.100 0.070 0.000 1.006 153 R CB 1.198 31.571 30.300 0.123 0.000 1.145 153 R HN 0.532 nan 8.270 nan 0.000 0.538 154 D N 1.483 121.979 120.400 0.160 0.000 2.217 154 D HA 0.277 4.917 4.640 0.000 0.000 0.248 154 D C -0.289 176.130 176.300 0.199 0.000 1.008 154 D CA -0.554 53.565 54.000 0.198 0.000 0.914 154 D CB 2.651 43.617 40.800 0.276 0.000 1.182 154 D HN 0.028 nan 8.370 nan 0.000 0.451 155 V N 2.600 122.616 119.914 0.170 0.000 2.328 155 V HA 0.305 4.425 4.120 0.000 0.000 0.278 155 V C 0.094 176.252 176.094 0.107 0.000 1.021 155 V CA -0.619 61.762 62.300 0.136 0.000 0.838 155 V CB 0.782 32.671 31.823 0.109 0.000 0.999 155 V HN 0.270 nan 8.190 nan 0.000 0.447 156 L N 5.778 127.058 121.223 0.095 0.000 2.325 156 L HA 0.683 5.023 4.340 0.000 0.000 0.278 156 L C 0.159 177.075 176.870 0.075 0.000 1.023 156 L CA -0.686 54.178 54.840 0.041 0.000 0.811 156 L CB 1.733 43.723 42.059 -0.114 0.000 1.249 156 L HN 0.518 nan 8.230 nan 0.000 0.431 157 R N 1.893 122.434 120.500 0.069 0.000 2.711 157 R HA 0.502 4.842 4.340 0.000 0.000 0.284 157 R C -0.760 175.623 176.300 0.139 0.000 0.968 157 R CA -1.066 55.060 56.100 0.044 0.000 0.924 157 R CB 2.129 32.413 30.300 -0.027 0.000 1.162 157 R HN 0.530 nan 8.270 nan 0.000 0.465 158 R N 1.025 121.570 120.500 0.075 0.000 2.449 158 R HA 0.287 4.627 4.340 0.000 0.000 0.296 158 R C -0.412 175.792 176.300 -0.159 0.000 1.047 158 R CA 0.124 56.149 56.100 -0.126 0.000 1.018 158 R CB 0.815 31.050 30.300 -0.107 0.000 0.962 158 R HN 0.568 nan 8.270 nan 0.000 0.428 159 A N 1.958 124.639 122.820 -0.232 0.000 2.469 159 A HA 0.200 4.520 4.320 0.000 0.000 0.299 159 A C -0.820 176.674 177.584 -0.150 0.000 1.098 159 A CA -0.764 51.184 52.037 -0.148 0.000 0.737 159 A CB 1.640 20.581 19.000 -0.099 0.000 1.312 159 A HN 0.642 nan 8.150 nan 0.000 0.414 160 D N 1.323 121.661 120.400 -0.103 0.000 2.631 160 D HA 0.214 4.854 4.640 0.000 0.000 0.227 160 D C -0.363 175.900 176.300 -0.060 0.000 1.146 160 D CA 0.150 54.099 54.000 -0.084 0.000 1.009 160 D CB -0.320 40.440 40.800 -0.067 0.000 1.057 160 D HN 0.599 nan 8.370 nan 0.000 0.509 161 N N -0.041 118.625 118.700 -0.056 0.000 3.379 161 N HA 0.177 4.917 4.740 0.000 0.000 0.350 161 N C 0.355 175.859 175.510 -0.008 0.000 1.553 161 N CA -0.629 52.408 53.050 -0.023 0.000 0.712 161 N CB -0.058 38.426 38.487 -0.004 0.000 1.880 161 N HN -0.258 nan 8.380 nan 0.000 0.648 162 N N -1.359 117.352 118.700 0.019 0.000 2.494 162 N HA 0.154 4.894 4.740 0.000 0.000 0.182 162 N C 0.324 175.869 175.510 0.057 0.000 1.076 162 N CA 0.558 53.625 53.050 0.028 0.000 0.908 162 N CB 0.014 38.519 38.487 0.030 0.000 0.967 162 N HN 0.363 nan 8.380 nan 0.000 0.449 163 L N -1.806 119.478 121.223 0.102 0.000 2.731 163 L HA 0.404 4.744 4.340 0.000 0.000 0.240 163 L C 1.484 178.471 176.870 0.196 0.000 1.120 163 L CA 0.225 55.194 54.840 0.214 0.000 0.913 163 L CB 0.144 42.421 42.059 0.364 0.000 1.213 163 L HN 0.178 nan 8.230 nan 0.000 0.515 164 G N -0.783 108.004 108.800 -0.021 0.000 2.205 164 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 164 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 164 G C 0.257 174.699 174.900 -0.763 0.000 0.980 164 G CA 0.288 45.178 45.100 -0.350 0.000 0.632 164 G HN 0.197 nan 8.290 nan 0.000 0.533 165 F N 0.502 120.347 119.950 -0.175 0.000 2.613 165 F HA 0.707 5.234 4.527 0.000 0.000 0.314 165 F C 0.334 175.968 175.800 -0.277 0.000 1.075 165 F CA -0.307 57.439 58.000 -0.423 0.000 0.945 165 F CB 2.336 40.676 39.000 -1.100 0.000 1.310 165 F HN 0.372 nan 8.300 nan 0.000 0.467 166 S N 0.818 116.497 115.700 -0.035 0.000 2.548 166 S HA 0.776 5.246 4.470 0.000 0.000 0.286 166 S C -1.109 173.496 174.600 0.008 0.000 1.098 166 S CA -0.790 57.411 58.200 0.002 0.000 0.930 166 S CB 1.445 64.625 63.200 -0.033 0.000 1.070 166 S HN 0.503 nan 8.310 nan 0.000 0.480 167 I N 2.733 123.336 120.570 0.055 0.000 2.337 167 I HA 0.404 4.574 4.170 0.000 0.000 0.291 167 I C 1.187 177.337 176.117 0.054 0.000 1.046 167 I CA -0.552 60.802 61.300 0.091 0.000 1.324 167 I CB 1.152 39.246 38.000 0.156 0.000 1.409 167 I HN 0.948 nan 8.210 nan 0.000 0.494 168 A N 5.951 128.811 122.820 0.067 0.000 2.044 168 A HA 0.184 4.504 4.320 0.000 0.000 0.213 168 A C 0.862 178.512 177.584 0.111 0.000 1.169 168 A CA 0.783 52.857 52.037 0.062 0.000 0.724 168 A CB 0.210 19.234 19.000 0.041 0.000 0.840 168 A HN 0.685 nan 8.150 nan 0.000 0.463 169 K N -1.156 119.328 120.400 0.140 0.000 2.569 169 K HA 0.490 4.810 4.320 0.000 0.000 0.259 169 K C -1.395 175.307 176.600 0.170 0.000 0.932 169 K CA -0.540 55.850 56.287 0.172 0.000 0.833 169 K CB 1.702 34.303 32.500 0.168 0.000 1.340 169 K HN 0.249 nan 8.250 nan 0.000 0.429 170 R N 2.016 122.601 120.500 0.141 0.000 2.538 170 R HA 0.443 4.783 4.340 0.000 0.000 0.292 170 R C -1.601 174.680 176.300 -0.033 0.000 1.008 170 R CA -0.367 55.772 56.100 0.064 0.000 0.896 170 R CB 2.029 32.364 30.300 0.058 0.000 1.187 170 R HN 0.555 nan 8.270 nan 0.000 0.440 171 T N 5.800 120.351 114.554 -0.005 0.000 2.786 171 T HA 0.459 4.809 4.350 0.000 0.000 0.283 171 T C -0.396 174.222 174.700 -0.136 0.000 0.992 171 T CA -0.459 61.613 62.100 -0.047 0.000 0.954 171 T CB 0.853 69.722 68.868 0.002 0.000 0.934 171 T HN 0.396 nan 8.240 nan 0.000 0.440 172 I N 3.809 124.254 120.570 -0.207 0.000 2.328 172 I HA 0.317 4.487 4.170 0.000 0.000 0.287 172 I C -0.283 175.727 176.117 -0.179 0.000 1.012 172 I CA -0.412 60.805 61.300 -0.139 0.000 1.195 172 I CB 0.940 38.834 38.000 -0.176 0.000 1.350 172 I HN 0.421 nan 8.210 nan 0.000 0.464 173 L N 6.997 128.136 121.223 -0.139 0.000 2.268 173 L HA 0.392 4.732 4.340 0.000 0.000 0.289 173 L C -0.421 176.447 176.870 -0.004 0.000 1.064 173 L CA -0.459 54.316 54.840 -0.108 0.000 0.824 173 L CB 0.614 42.569 42.059 -0.174 0.000 1.202 173 L HN 0.450 nan 8.230 nan 0.000 0.433 174 L N 3.558 124.787 121.223 0.009 0.000 2.276 174 L HA 0.258 4.598 4.340 0.000 0.000 0.286 174 L C 0.287 177.162 176.870 0.008 0.000 1.061 174 L CA 0.096 54.933 54.840 -0.004 0.000 0.807 174 L CB 0.897 42.917 42.059 -0.065 0.000 1.177 174 L HN 0.420 nan 8.230 nan 0.000 0.429 175 D N 6.483 126.868 120.400 -0.024 0.000 2.541 175 D HA 0.376 5.016 4.640 0.000 0.000 0.231 175 D C -0.421 175.865 176.300 -0.023 0.000 1.163 175 D CA 0.401 54.384 54.000 -0.028 0.000 1.077 175 D CB 0.267 41.033 40.800 -0.056 0.000 1.110 175 D HN 0.599 nan 8.370 nan 0.000 0.499 176 A N 0.521 123.330 122.820 -0.019 0.000 2.583 176 A HA 0.369 4.689 4.320 0.000 0.000 0.298 176 A C 0.646 178.222 177.584 -0.013 0.000 1.055 176 A CA -0.545 51.477 52.037 -0.024 0.000 0.714 176 A CB 1.015 20.001 19.000 -0.023 0.000 1.277 176 A HN 0.214 nan 8.150 nan 0.000 0.406 177 S N 0.549 116.238 115.700 -0.018 0.000 2.346 177 S HA 0.185 4.655 4.470 0.000 0.000 0.204 177 S C 0.794 175.407 174.600 0.022 0.000 1.008 177 S CA 1.201 59.399 58.200 -0.003 0.000 0.925 177 S CB -0.506 62.679 63.200 -0.025 0.000 0.903 177 S HN 0.894 nan 8.310 nan 0.000 0.537 178 T N 4.074 118.629 114.554 0.000 0.000 2.794 178 T HA 0.486 4.837 4.350 0.000 0.000 0.296 178 T C -0.599 174.091 174.700 -0.017 0.000 0.949 178 T CA -0.412 61.689 62.100 0.002 0.000 1.101 178 T CB 0.470 69.332 68.868 -0.010 0.000 0.905 178 T HN 0.079 nan 8.240 nan 0.000 0.516 179 L N 4.542 125.757 121.223 -0.013 0.000 2.410 179 L HA 0.186 4.527 4.340 0.000 0.000 0.273 179 L C 1.427 178.273 176.870 -0.040 0.000 1.144 179 L CA 0.250 55.072 54.840 -0.030 0.000 0.863 179 L CB 0.142 42.182 42.059 -0.032 0.000 1.140 179 L HN 0.682 nan 8.230 nan 0.000 0.463 180 L N 0.839 122.010 121.223 -0.087 0.000 2.240 180 L HA 0.006 4.346 4.340 0.000 0.000 0.211 180 L C 1.426 178.238 176.870 -0.097 0.000 1.106 180 L CA 0.348 55.123 54.840 -0.109 0.000 0.793 180 L CB -0.242 41.720 42.059 -0.162 0.000 0.927 180 L HN 0.702 nan 8.230 nan 0.000 0.446 181 S N 0.951 116.600 115.700 -0.084 0.000 2.593 181 S HA -0.007 4.463 4.470 0.000 0.000 0.269 181 S C 1.357 175.973 174.600 0.026 0.000 1.334 181 S CA -0.426 57.773 58.200 -0.002 0.000 1.015 181 S CB 0.665 63.979 63.200 0.191 0.000 0.912 181 S HN 0.415 nan 8.310 nan 0.000 0.541 182 N N 1.876 120.592 118.700 0.027 0.000 2.416 182 N HA -0.036 4.704 4.740 0.000 0.000 0.177 182 N C 0.022 175.551 175.510 0.030 0.000 1.036 182 N CA 0.494 53.556 53.050 0.020 0.000 0.901 182 N CB -0.707 37.787 38.487 0.010 0.000 0.976 182 N HN 0.719 nan 8.380 nan 0.000 0.444 183 N N -0.374 118.357 118.700 0.052 0.000 2.972 183 N HA 0.307 5.047 4.740 0.000 0.000 0.262 183 N C -1.443 174.104 175.510 0.061 0.000 1.478 183 N CA -0.837 52.236 53.050 0.039 0.000 0.841 183 N CB 0.743 39.243 38.487 0.023 0.000 1.512 183 N HN -0.018 nan 8.380 nan 0.000 0.548 184 L N 0.948 122.183 121.223 0.021 0.000 2.784 184 L HA 0.356 4.696 4.340 0.000 0.000 0.241 184 L C 0.668 177.562 176.870 0.040 0.000 1.352 184 L CA -0.368 54.499 54.840 0.046 0.000 0.911 184 L CB 0.676 42.746 42.059 0.019 0.000 1.227 184 L HN 0.771 nan 8.230 nan 0.000 0.501 185 S N -0.567 115.102 115.700 -0.051 0.000 2.603 185 S HA 0.114 4.584 4.470 0.000 0.000 0.220 185 S C 0.735 175.168 174.600 -0.280 0.000 0.967 185 S CA -0.342 57.771 58.200 -0.144 0.000 0.920 185 S CB -0.046 63.102 63.200 -0.087 0.000 0.773 185 S HN 0.481 nan 8.310 nan 0.000 0.529 186 M N -0.025 119.395 119.600 -0.300 0.000 2.654 186 M HA 0.656 5.136 4.480 0.000 0.000 0.310 186 M C -1.390 174.574 176.300 -0.560 0.000 1.211 186 M CA -1.127 53.934 55.300 -0.398 0.000 0.947 186 M CB -0.127 32.218 32.600 -0.424 0.000 1.647 186 M HN -0.018 nan 8.290 nan 0.000 0.481 187 F N 1.063 120.823 119.950 -0.317 0.000 2.422 187 F HA 0.652 5.179 4.527 0.000 0.000 0.333 187 F C -0.493 175.117 175.800 -0.316 0.000 1.095 187 F CA -0.213 57.596 58.000 -0.318 0.000 1.038 187 F CB 1.225 39.842 39.000 -0.638 0.000 1.156 187 F HN 0.437 nan 8.300 nan 0.000 0.483 188 F N 0.000 120.051 119.950 0.168 0.000 2.286 188 F HA 0.000 4.527 4.527 0.000 0.000 0.279 188 F CA 0.000 58.013 58.000 0.022 0.000 1.383 188 F CB 0.000 38.936 39.000 -0.107 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574