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 2pjq_1_D DATA FIRST_RESID 2 DATA SEQUENCE ITETQLTAIQ TYALQKLAHD HSGHGRDHLQ RVNRLARRLA KDEGANLNLT DATA SEQUENCE LAAAWLHDVI DXXXXXXXXX AHQDLIVQLN AQNVTXXXQT AIFAIIDHXS DATA SEQUENCE FSKSFNGPQK LSLEGQVVQD ADRLDAIGAI GIARALYYSG HVGEKIYDPA DATA SEQUENCE IAPREHXTRE QYRHQPGTAI NHFYEKLFKL AALXNTDTAK ALAAHRTAVX DATA SEQUENCE HEFVDQFKAE WTAD 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.006 0.000 1.063 2 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2 I CB 0.000 38.006 38.000 0.010 0.000 1.214 3 T N 0.409 114.964 114.554 0.002 0.000 2.860 3 T HA 0.171 4.521 4.350 0.000 0.000 0.299 3 T C 0.815 175.517 174.700 0.004 0.000 1.045 3 T CA -0.108 61.992 62.100 0.001 0.000 1.071 3 T CB 1.790 70.656 68.868 -0.003 0.000 0.985 3 T HN 0.747 nan 8.240 nan 0.000 0.537 4 E N 0.179 120.382 120.200 0.004 0.000 2.427 4 E HA -0.006 4.344 4.350 0.000 0.000 0.196 4 E C 1.632 178.229 176.600 -0.004 0.000 1.028 4 E CA 0.635 57.039 56.400 0.007 0.000 0.864 4 E CB -0.227 29.479 29.700 0.009 0.000 0.813 4 E HN 0.819 nan 8.360 nan 0.000 0.514 5 T N -0.090 114.458 114.554 -0.010 0.000 3.035 5 T HA -0.004 4.346 4.350 0.000 0.000 0.259 5 T C 1.403 176.086 174.700 -0.027 0.000 1.078 5 T CA 0.459 62.548 62.100 -0.019 0.000 1.132 5 T CB 0.075 68.933 68.868 -0.017 0.000 0.900 5 T HN 0.193 nan 8.240 nan 0.000 0.480 6 Q N 0.293 120.080 119.800 -0.023 0.000 2.269 6 Q HA 0.255 4.595 4.340 0.000 0.000 0.201 6 Q C 2.126 178.106 176.000 -0.033 0.000 0.946 6 Q CA 0.461 56.246 55.803 -0.030 0.000 0.877 6 Q CB 0.019 28.744 28.738 -0.022 0.000 0.963 6 Q HN 0.396 nan 8.270 nan 0.000 0.472 7 L N 0.189 121.401 121.223 -0.018 0.000 2.049 7 L HA -0.114 4.226 4.340 0.000 0.000 0.203 7 L C 1.826 178.652 176.870 -0.073 0.000 1.074 7 L CA 1.288 56.124 54.840 -0.007 0.000 0.749 7 L CB -0.228 41.855 42.059 0.041 0.000 0.907 7 L HN 0.193 nan 8.230 nan 0.000 0.439 8 T N 0.279 114.796 114.554 -0.062 0.000 2.897 8 T HA -0.130 4.220 4.350 0.000 0.000 0.271 8 T C 1.719 176.334 174.700 -0.141 0.000 1.084 8 T CA 0.991 63.029 62.100 -0.103 0.000 1.123 8 T CB -0.240 68.593 68.868 -0.059 0.000 0.865 8 T HN 0.522 nan 8.240 nan 0.000 0.496 9 A N 1.609 124.365 122.820 -0.106 0.000 1.840 9 A HA 0.079 4.399 4.320 0.000 0.000 0.214 9 A C 2.241 179.757 177.584 -0.115 0.000 1.198 9 A CA 0.864 52.845 52.037 -0.094 0.000 0.608 9 A CB -0.693 18.267 19.000 -0.067 0.000 0.839 9 A HN 0.477 nan 8.150 nan 0.000 0.443 10 I N -0.154 120.345 120.570 -0.118 0.000 2.194 10 I HA -0.368 3.802 4.170 0.000 0.000 0.246 10 I C 2.824 178.767 176.117 -0.289 0.000 1.093 10 I CA 1.966 63.209 61.300 -0.095 0.000 1.355 10 I CB -0.537 37.437 38.000 -0.043 0.000 1.046 10 I HN 0.568 nan 8.210 nan 0.000 0.413 11 Q N 0.823 120.233 119.800 -0.649 0.000 2.045 11 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 11 Q C 2.173 177.793 176.000 -0.633 0.000 0.991 11 Q CA 2.958 58.023 55.803 -1.230 0.000 0.851 11 Q CB -0.146 27.919 28.738 -1.122 0.000 0.911 11 Q HN 0.480 nan 8.270 nan 0.000 0.418 12 T N 0.197 114.540 114.554 -0.352 0.000 2.635 12 T HA -0.231 4.119 4.350 0.000 0.000 0.267 12 T C 1.449 176.088 174.700 -0.100 0.000 1.040 12 T CA 1.664 63.651 62.100 -0.187 0.000 1.156 12 T CB -0.693 68.113 68.868 -0.104 0.000 0.863 12 T HN 0.462 nan 8.240 nan 0.000 0.430 13 Y N 1.962 122.162 120.300 -0.166 0.000 2.224 13 Y HA -0.032 4.518 4.550 0.000 0.000 0.289 13 Y C 2.456 178.309 175.900 -0.077 0.000 1.146 13 Y CA 0.817 58.858 58.100 -0.099 0.000 1.182 13 Y CB -0.703 37.711 38.460 -0.077 0.000 0.983 13 Y HN 0.185 nan 8.280 nan 0.000 0.524 14 A N -0.090 122.622 122.820 -0.181 0.000 1.970 14 A HA -0.033 4.287 4.320 0.000 0.000 0.216 14 A C 2.320 179.822 177.584 -0.137 0.000 1.170 14 A CA 1.185 53.121 52.037 -0.168 0.000 0.645 14 A CB -0.890 18.145 19.000 0.059 0.000 0.816 14 A HN 0.518 nan 8.150 nan 0.000 0.447 15 L N -0.927 120.197 121.223 -0.165 0.000 1.976 15 L HA -0.263 4.077 4.340 0.000 0.000 0.209 15 L C 2.932 179.725 176.870 -0.130 0.000 1.071 15 L CA 1.738 56.508 54.840 -0.117 0.000 0.746 15 L CB -0.633 41.335 42.059 -0.151 0.000 0.890 15 L HN 0.334 nan 8.230 nan 0.000 0.432 16 Q N -0.119 119.593 119.800 -0.148 0.000 2.061 16 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 16 Q C 2.182 178.101 176.000 -0.135 0.000 0.984 16 Q CA 1.335 57.059 55.803 -0.132 0.000 0.846 16 Q CB -0.251 28.437 28.738 -0.082 0.000 0.902 16 Q HN 0.152 nan 8.270 nan 0.000 0.421 17 K N 0.162 120.428 120.400 -0.222 0.000 2.074 17 K HA -0.108 4.212 4.320 0.000 0.000 0.209 17 K C 1.770 178.307 176.600 -0.104 0.000 1.048 17 K CA 1.153 57.310 56.287 -0.216 0.000 0.926 17 K CB -0.340 31.911 32.500 -0.416 0.000 0.713 17 K HN 0.295 nan 8.250 nan 0.000 0.444 18 L N 0.482 121.646 121.223 -0.098 0.000 2.591 18 L HA 0.121 4.461 4.340 0.000 0.000 0.228 18 L C 0.871 177.681 176.870 -0.100 0.000 1.133 18 L CA -0.363 54.444 54.840 -0.055 0.000 0.880 18 L CB -0.197 41.858 42.059 -0.006 0.000 1.033 18 L HN -0.060 nan 8.230 nan 0.000 0.450 19 A N -0.425 122.300 122.820 -0.159 0.000 2.483 19 A HA 0.149 4.469 4.320 0.000 0.000 0.238 19 A C 0.336 177.724 177.584 -0.327 0.000 1.070 19 A CA 0.077 51.909 52.037 -0.343 0.000 0.770 19 A CB -0.165 18.553 19.000 -0.469 0.000 1.008 19 A HN 0.600 nan 8.150 nan 0.000 0.497 20 H N 0.022 118.993 119.070 -0.166 0.000 2.944 20 H HA -0.143 4.413 4.556 0.000 0.000 0.313 20 H C 0.168 175.357 175.328 -0.232 0.000 1.293 20 H CA 1.028 56.987 56.048 -0.149 0.000 1.173 20 H CB -1.613 28.140 29.762 -0.015 0.000 1.420 20 H HN 0.973 nan 8.280 nan 0.000 0.432 21 D N -0.763 119.385 120.400 -0.421 0.000 2.397 21 D HA 0.028 4.668 4.640 0.000 0.000 0.262 21 D C 0.770 176.862 176.300 -0.347 0.000 1.323 21 D CA 1.079 54.912 54.000 -0.278 0.000 0.999 21 D CB 0.390 41.069 40.800 -0.201 0.000 0.971 21 D HN 0.502 nan 8.370 nan 0.000 0.338 22 H N -1.409 117.597 119.070 -0.106 0.000 2.973 22 H HA -0.093 4.463 4.556 0.000 0.000 0.285 22 H C 0.005 175.016 175.328 -0.528 0.000 1.277 22 H CA 0.908 56.830 56.048 -0.211 0.000 1.137 22 H CB -2.293 27.329 29.762 -0.234 0.000 1.326 22 H HN 0.227 nan 8.280 nan 0.000 0.398 23 S N -2.485 113.113 115.700 -0.169 0.000 2.993 23 S HA 0.441 4.911 4.470 0.000 0.000 0.257 23 S C 1.536 176.055 174.600 -0.134 0.000 0.997 23 S CA 0.673 58.831 58.200 -0.070 0.000 1.191 23 S CB 1.210 64.500 63.200 0.149 0.000 1.143 23 S HN 1.181 nan 8.310 nan 0.000 0.655 24 G N 2.067 110.726 108.800 -0.236 0.000 2.179 24 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 24 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 24 G C 0.103 174.597 174.900 -0.677 0.000 0.977 24 G CA 0.414 45.196 45.100 -0.531 0.000 0.641 24 G HN 0.676 nan 8.290 nan 0.000 0.533 25 H N 0.579 119.519 119.070 -0.217 0.000 2.507 25 H HA 0.522 5.078 4.556 0.000 0.000 0.271 25 H C 1.161 176.478 175.328 -0.018 0.000 1.224 25 H CA 0.369 56.255 56.048 -0.269 0.000 1.000 25 H CB 0.169 29.815 29.762 -0.193 0.000 1.663 25 H HN 0.498 nan 8.280 nan 0.000 0.548 26 G N 0.000 108.820 108.800 0.034 0.000 2.828 26 G HA2 0.179 4.139 3.960 0.000 0.000 0.244 26 G HA3 0.179 4.139 3.960 0.000 0.000 0.244 26 G C 1.028 175.971 174.900 0.071 0.000 1.365 26 G CA -0.749 44.367 45.100 0.027 0.000 1.041 26 G HN 0.174 nan 8.290 nan 0.000 0.560 27 R N -0.526 119.988 120.500 0.023 0.000 2.133 27 R HA -0.125 4.215 4.340 0.000 0.000 0.247 27 R C 1.976 178.302 176.300 0.043 0.000 1.151 27 R CA 2.278 58.405 56.100 0.045 0.000 0.971 27 R CB -0.209 30.095 30.300 0.006 0.000 0.866 27 R HN 0.595 nan 8.270 nan 0.000 0.447 28 D N -1.809 118.598 120.400 0.013 0.000 2.162 28 D HA -0.127 4.513 4.640 0.000 0.000 0.203 28 D C 1.671 177.978 176.300 0.011 0.000 0.967 28 D CA 1.160 55.157 54.000 -0.003 0.000 0.840 28 D CB -0.066 40.711 40.800 -0.038 0.000 0.972 28 D HN 0.356 nan 8.370 nan 0.000 0.482 29 H N 0.688 119.715 119.070 -0.071 0.000 2.307 29 H HA 0.076 4.632 4.556 0.000 0.000 0.303 29 H C 1.766 177.058 175.328 -0.059 0.000 1.073 29 H CA 1.157 57.164 56.048 -0.069 0.000 1.338 29 H CB -0.308 29.415 29.762 -0.065 0.000 1.389 29 H HN 0.034 nan 8.280 nan 0.000 0.503 30 L N 0.047 121.194 121.223 -0.126 0.000 2.265 30 L HA -0.157 4.183 4.340 0.000 0.000 0.215 30 L C 2.489 179.188 176.870 -0.284 0.000 1.117 30 L CA 1.189 55.902 54.840 -0.212 0.000 0.782 30 L CB -0.353 41.791 42.059 0.143 0.000 0.914 30 L HN 0.482 nan 8.230 nan 0.000 0.441 31 Q N -0.359 119.374 119.800 -0.112 0.000 2.036 31 Q HA -0.081 4.259 4.340 0.000 0.000 0.195 31 Q C 2.372 178.278 176.000 -0.157 0.000 0.971 31 Q CA 0.826 56.580 55.803 -0.081 0.000 0.826 31 Q CB 0.102 28.854 28.738 0.023 0.000 0.896 31 Q HN 0.377 nan 8.270 nan 0.000 0.449 32 R N -0.125 120.293 120.500 -0.136 0.000 2.117 32 R HA -0.138 4.202 4.340 0.000 0.000 0.243 32 R C 2.192 178.377 176.300 -0.192 0.000 1.143 32 R CA 1.370 57.393 56.100 -0.130 0.000 0.968 32 R CB -0.343 29.901 30.300 -0.094 0.000 0.863 32 R HN 0.131 nan 8.270 nan 0.000 0.444 33 V N 1.418 121.152 119.914 -0.300 0.000 2.548 33 V HA -0.208 3.912 4.120 0.000 0.000 0.249 33 V C 1.952 177.831 176.094 -0.357 0.000 1.055 33 V CA 1.849 63.948 62.300 -0.335 0.000 1.065 33 V CB -0.658 30.886 31.823 -0.466 0.000 0.681 33 V HN 0.397 nan 8.190 nan 0.000 0.462 34 N N 1.101 119.522 118.700 -0.464 0.000 2.120 34 N HA -0.235 4.505 4.740 0.000 0.000 0.188 34 N C 2.015 177.369 175.510 -0.260 0.000 1.024 34 N CA 1.903 54.637 53.050 -0.526 0.000 0.852 34 N CB -0.289 37.781 38.487 -0.694 0.000 1.003 34 N HN 0.442 nan 8.380 nan 0.000 0.424 35 R N -0.113 120.282 120.500 -0.175 0.000 2.153 35 R HA 0.084 4.424 4.340 0.000 0.000 0.218 35 R C 2.016 178.260 176.300 -0.094 0.000 1.072 35 R CA 0.494 56.535 56.100 -0.098 0.000 0.990 35 R CB -0.229 30.032 30.300 -0.064 0.000 0.889 35 R HN 0.306 nan 8.270 nan 0.000 0.452 36 L N 0.569 121.722 121.223 -0.117 0.000 2.093 36 L HA -0.046 4.294 4.340 0.000 0.000 0.208 36 L C 2.579 179.390 176.870 -0.098 0.000 1.085 36 L CA 1.268 56.051 54.840 -0.096 0.000 0.755 36 L CB -0.356 41.640 42.059 -0.104 0.000 0.904 36 L HN 0.352 nan 8.230 nan 0.000 0.435 37 A N -0.098 122.641 122.820 -0.134 0.000 1.898 37 A HA -0.239 4.081 4.320 0.000 0.000 0.216 37 A C 2.356 179.885 177.584 -0.091 0.000 1.181 37 A CA 1.598 53.560 52.037 -0.125 0.000 0.620 37 A CB -0.513 18.379 19.000 -0.181 0.000 0.819 37 A HN 0.379 nan 8.150 nan 0.000 0.442 38 R N -0.337 120.111 120.500 -0.087 0.000 2.081 38 R HA -0.125 4.215 4.340 0.000 0.000 0.235 38 R C 2.377 178.654 176.300 -0.039 0.000 1.131 38 R CA 1.708 57.777 56.100 -0.051 0.000 0.960 38 R CB -0.304 29.973 30.300 -0.038 0.000 0.856 38 R HN 0.502 nan 8.270 nan 0.000 0.436 39 R N 0.048 120.523 120.500 -0.042 0.000 2.189 39 R HA -0.063 4.277 4.340 0.000 0.000 0.218 39 R C 1.108 177.389 176.300 -0.031 0.000 1.074 39 R CA 0.873 56.954 56.100 -0.032 0.000 0.991 39 R CB 0.071 30.352 30.300 -0.031 0.000 0.883 39 R HN 0.222 nan 8.270 nan 0.000 0.457 40 L N -0.135 121.064 121.223 -0.040 0.000 2.628 40 L HA 0.245 4.585 4.340 0.000 0.000 0.229 40 L C 1.452 178.302 176.870 -0.033 0.000 1.137 40 L CA 0.532 55.350 54.840 -0.036 0.000 0.909 40 L CB 0.912 42.945 42.059 -0.043 0.000 1.137 40 L HN 0.190 nan 8.230 nan 0.000 0.470 41 A N -1.126 121.674 122.820 -0.032 0.000 1.963 41 A HA 0.046 4.367 4.320 0.000 0.000 0.207 41 A C 2.077 179.650 177.584 -0.019 0.000 1.243 41 A CA 0.213 52.234 52.037 -0.027 0.000 0.728 41 A CB -0.001 18.982 19.000 -0.029 0.000 0.895 41 A HN 0.203 nan 8.150 nan 0.000 0.467 42 K N 0.368 120.758 120.400 -0.017 0.000 2.360 42 K HA -0.104 4.216 4.320 0.000 0.000 0.201 42 K C 0.638 177.231 176.600 -0.011 0.000 1.046 42 K CA 1.210 57.489 56.287 -0.012 0.000 0.945 42 K CB -0.036 32.458 32.500 -0.011 0.000 0.750 42 K HN 0.384 nan 8.250 nan 0.000 0.464 43 D N 0.561 120.953 120.400 -0.014 0.000 2.213 43 D HA -0.065 4.575 4.640 0.000 0.000 0.205 43 D C 1.514 177.807 176.300 -0.011 0.000 0.961 43 D CA 0.927 54.920 54.000 -0.012 0.000 0.853 43 D CB 0.306 41.098 40.800 -0.013 0.000 0.967 43 D HN 0.123 nan 8.370 nan 0.000 0.496 44 E N -0.353 119.839 120.200 -0.013 0.000 2.460 44 E HA 0.155 4.506 4.350 0.000 0.000 0.200 44 E C 1.219 177.813 176.600 -0.010 0.000 1.011 44 E CA 0.375 56.768 56.400 -0.011 0.000 0.912 44 E CB 0.928 30.620 29.700 -0.014 0.000 0.953 44 E HN 0.241 nan 8.360 nan 0.000 0.494 45 G N 1.800 110.594 108.800 -0.010 0.000 2.143 45 G HA2 -0.316 3.644 3.960 0.000 0.000 0.248 45 G HA3 -0.316 3.644 3.960 0.000 0.000 0.248 45 G C 0.683 175.578 174.900 -0.008 0.000 0.991 45 G CA 0.381 45.477 45.100 -0.008 0.000 0.689 45 G HN 0.520 nan 8.290 nan 0.000 0.522 46 A N -0.226 122.588 122.820 -0.011 0.000 2.339 46 A HA 0.484 4.804 4.320 0.000 0.000 0.272 46 A C 0.793 178.371 177.584 -0.009 0.000 1.182 46 A CA 0.855 52.885 52.037 -0.012 0.000 0.819 46 A CB 0.090 19.080 19.000 -0.017 0.000 1.115 46 A HN 0.967 nan 8.150 nan 0.000 0.512 47 N N -0.428 118.267 118.700 -0.009 0.000 2.719 47 N HA 0.243 4.983 4.740 0.000 0.000 0.243 47 N C 0.827 176.335 175.510 -0.003 0.000 1.104 47 N CA -0.348 52.700 53.050 -0.004 0.000 0.981 47 N CB -0.051 38.435 38.487 -0.003 0.000 1.290 47 N HN 0.608 nan 8.380 nan 0.000 0.513 48 L N 3.461 124.683 121.223 -0.001 0.000 2.040 48 L HA -0.348 3.992 4.340 0.000 0.000 0.228 48 L C 1.234 178.112 176.870 0.014 0.000 1.092 48 L CA 1.978 56.819 54.840 0.002 0.000 0.805 48 L CB -0.614 41.450 42.059 0.007 0.000 0.905 48 L HN 0.589 nan 8.230 nan 0.000 0.443 49 N N -1.200 117.513 118.700 0.022 0.000 2.396 49 N HA -0.093 4.647 4.740 0.000 0.000 0.180 49 N C 1.768 177.299 175.510 0.035 0.000 1.028 49 N CA 1.139 54.211 53.050 0.037 0.000 0.893 49 N CB -0.252 38.254 38.487 0.031 0.000 0.967 49 N HN 0.479 nan 8.380 nan 0.000 0.440 50 L N 0.039 121.271 121.223 0.016 0.000 2.209 50 L HA -0.019 4.321 4.340 0.000 0.000 0.207 50 L C 1.420 178.291 176.870 0.002 0.000 1.094 50 L CA 0.943 55.788 54.840 0.008 0.000 0.790 50 L CB -0.234 41.824 42.059 -0.001 0.000 0.932 50 L HN 0.114 nan 8.230 nan 0.000 0.447 51 T N 0.355 114.906 114.554 -0.006 0.000 2.732 51 T HA -0.125 4.225 4.350 0.000 0.000 0.261 51 T C 1.915 176.590 174.700 -0.042 0.000 1.040 51 T CA 1.271 63.353 62.100 -0.030 0.000 1.145 51 T CB -0.252 68.593 68.868 -0.039 0.000 0.866 51 T HN 0.219 nan 8.240 nan 0.000 0.427 52 L N 1.028 122.241 121.223 -0.017 0.000 2.046 52 L HA -0.075 4.265 4.340 0.000 0.000 0.208 52 L C 3.155 180.088 176.870 0.105 0.000 1.077 52 L CA 1.298 56.119 54.840 -0.031 0.000 0.747 52 L CB -0.913 41.204 42.059 0.097 0.000 0.896 52 L HN 0.261 nan 8.230 nan 0.000 0.432 53 A N 0.278 123.206 122.820 0.180 0.000 1.940 53 A HA -0.171 4.149 4.320 0.000 0.000 0.219 53 A C 2.507 180.178 177.584 0.145 0.000 1.176 53 A CA 1.891 54.062 52.037 0.223 0.000 0.631 53 A CB -0.582 18.478 19.000 0.099 0.000 0.814 53 A HN 0.423 nan 8.150 nan 0.000 0.446 54 A N -0.595 122.252 122.820 0.044 0.000 1.970 54 A HA 0.350 4.670 4.320 0.000 0.000 0.216 54 A C 2.304 179.890 177.584 0.003 0.000 1.170 54 A CA 1.464 53.504 52.037 0.006 0.000 0.645 54 A CB -0.691 18.291 19.000 -0.030 0.000 0.816 54 A HN 1.029 nan 8.150 nan 0.000 0.447 55 A N -2.047 120.728 122.820 -0.075 0.000 2.209 55 A HA 0.056 4.376 4.320 0.000 0.000 0.212 55 A C 1.708 179.145 177.584 -0.245 0.000 1.158 55 A CA 0.742 52.661 52.037 -0.196 0.000 0.742 55 A CB -0.616 18.181 19.000 -0.338 0.000 0.790 55 A HN 0.756 nan 8.150 nan 0.000 0.472 56 W N -0.803 120.500 121.300 0.005 0.000 2.678 56 W HA 0.207 4.867 4.660 0.000 0.000 0.282 56 W C 1.705 178.236 176.519 0.019 0.000 1.137 56 W CA 0.087 57.434 57.345 0.003 0.000 1.515 56 W CB -0.149 29.312 29.460 0.001 0.000 1.101 56 W HN 0.092 nan 8.180 nan 0.000 0.564 57 L N 0.253 121.639 121.223 0.271 0.000 2.465 57 L HA -0.144 4.196 4.340 0.000 0.000 0.224 57 L C 2.342 179.294 176.870 0.137 0.000 1.145 57 L CA 0.873 55.811 54.840 0.164 0.000 0.834 57 L CB -1.066 41.052 42.059 0.098 0.000 0.944 57 L HN 0.277 nan 8.230 nan 0.000 0.451 58 H N 1.028 120.122 119.070 0.040 0.000 2.251 58 H HA -0.217 4.339 4.556 0.000 0.000 0.294 58 H C 1.020 176.363 175.328 0.026 0.000 1.078 58 H CA 1.778 57.843 56.048 0.028 0.000 1.246 58 H CB 0.286 30.058 29.762 0.016 0.000 1.358 58 H HN 0.269 nan 8.280 nan 0.000 0.488 59 D N 0.538 120.838 120.400 -0.168 0.000 2.358 59 D HA -0.032 4.608 4.640 0.000 0.000 0.241 59 D C 1.568 177.798 176.300 -0.116 0.000 1.094 59 D CA 0.169 54.022 54.000 -0.245 0.000 0.907 59 D CB 0.378 41.136 40.800 -0.070 0.000 0.893 59 D HN 0.232 nan 8.370 nan 0.000 0.528 60 V N 0.444 120.326 119.914 -0.053 0.000 3.590 60 V HA 0.015 4.135 4.120 0.000 0.000 0.265 60 V C 1.944 178.015 176.094 -0.039 0.000 1.239 60 V CA 0.486 62.766 62.300 -0.033 0.000 1.117 60 V CB -0.018 31.812 31.823 0.012 0.000 0.818 60 V HN 0.256 nan 8.190 nan 0.000 0.451 61 I N -4.308 116.228 120.570 -0.057 0.000 3.739 61 I HA 0.398 4.568 4.170 0.000 0.000 0.272 61 I C 0.703 176.777 176.117 -0.072 0.000 1.167 61 I CA -0.172 61.081 61.300 -0.077 0.000 1.386 61 I CB -0.127 37.803 38.000 -0.116 0.000 1.490 61 I HN 0.019 nan 8.210 nan 0.000 0.452 73 H N 0.911 120.069 119.070 0.146 0.000 2.265 73 H HA -0.231 4.325 4.556 0.000 0.000 0.295 73 H C 2.292 177.707 175.328 0.145 0.000 1.084 73 H CA 2.438 58.588 56.048 0.170 0.000 1.261 73 H CB -0.417 29.389 29.762 0.073 0.000 1.360 73 H HN 0.752 nan 8.280 nan 0.000 0.487 74 Q N 0.773 120.711 119.800 0.230 0.000 2.028 74 Q HA -0.221 4.119 4.340 0.000 0.000 0.213 74 Q C 1.665 177.744 176.000 0.132 0.000 1.017 74 Q CA 2.450 58.339 55.803 0.142 0.000 0.875 74 Q CB -0.101 28.699 28.738 0.103 0.000 0.962 74 Q HN 0.441 nan 8.270 nan 0.000 0.413 75 D N 0.387 120.868 120.400 0.135 0.000 2.104 75 D HA -0.182 4.458 4.640 0.000 0.000 0.194 75 D C 2.093 178.453 176.300 0.100 0.000 0.994 75 D CA 1.223 55.295 54.000 0.121 0.000 0.830 75 D CB -0.347 40.553 40.800 0.166 0.000 0.959 75 D HN 0.276 nan 8.370 nan 0.000 0.452 76 L N 1.128 122.450 121.223 0.164 0.000 2.012 76 L HA -0.163 4.177 4.340 0.000 0.000 0.210 76 L C 2.237 179.176 176.870 0.116 0.000 1.073 76 L CA 1.315 56.234 54.840 0.132 0.000 0.748 76 L CB -0.635 41.564 42.059 0.233 0.000 0.891 76 L HN -0.067 nan 8.230 nan 0.000 0.431 77 I N -1.437 119.267 120.570 0.224 0.000 2.530 77 I HA -0.270 3.900 4.170 0.000 0.000 0.257 77 I C 2.074 178.238 176.117 0.079 0.000 1.179 77 I CA 0.994 62.412 61.300 0.197 0.000 1.440 77 I CB -0.435 37.668 38.000 0.173 0.000 1.087 77 I HN 0.121 nan 8.210 nan 0.000 0.440 78 V N -0.303 119.634 119.914 0.038 0.000 2.500 78 V HA -0.160 3.960 4.120 0.000 0.000 0.243 78 V C 2.354 178.412 176.094 -0.061 0.000 1.039 78 V CA 1.285 63.583 62.300 -0.003 0.000 1.053 78 V CB -0.880 30.946 31.823 0.004 0.000 0.695 78 V HN 0.416 nan 8.190 nan 0.000 0.463 79 Q N 1.171 120.888 119.800 -0.138 0.000 2.181 79 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 79 Q C 1.883 177.768 176.000 -0.192 0.000 0.980 79 Q CA 2.026 57.674 55.803 -0.259 0.000 0.862 79 Q CB -0.707 27.650 28.738 -0.635 0.000 0.905 79 Q HN 0.618 nan 8.270 nan 0.000 0.429 80 L N 0.041 121.186 121.223 -0.131 0.000 2.023 80 L HA -0.109 4.231 4.340 0.000 0.000 0.205 80 L C 2.166 179.011 176.870 -0.041 0.000 1.073 80 L CA 1.172 55.966 54.840 -0.077 0.000 0.745 80 L CB -0.682 41.361 42.059 -0.028 0.000 0.900 80 L HN 0.263 nan 8.230 nan 0.000 0.435 81 N N 0.452 119.141 118.700 -0.018 0.000 2.272 81 N HA -0.162 4.578 4.740 0.000 0.000 0.185 81 N C 1.577 177.076 175.510 -0.020 0.000 1.014 81 N CA 1.479 54.525 53.050 -0.006 0.000 0.870 81 N CB -0.176 38.313 38.487 0.003 0.000 0.975 81 N HN 0.327 nan 8.380 nan 0.000 0.433 82 A N -0.348 122.450 122.820 -0.037 0.000 2.238 82 A HA 0.050 4.370 4.320 0.000 0.000 0.208 82 A C 1.915 179.474 177.584 -0.043 0.000 1.177 82 A CA 0.499 52.513 52.037 -0.039 0.000 0.804 82 A CB 0.163 19.131 19.000 -0.053 0.000 0.823 82 A HN 0.097 nan 8.150 nan 0.000 0.482 83 Q N -1.430 118.343 119.800 -0.045 0.000 2.442 83 Q HA 0.152 4.492 4.340 0.000 0.000 0.228 83 Q C 0.388 176.368 176.000 -0.033 0.000 0.902 83 Q CA 0.616 56.390 55.803 -0.048 0.000 0.933 83 Q CB 0.466 29.161 28.738 -0.071 0.000 1.071 83 Q HN 0.735 nan 8.270 nan 0.000 0.562 84 N N -1.338 117.346 118.700 -0.027 0.000 2.542 84 N HA -0.076 4.664 4.740 0.000 0.000 0.218 84 N C -0.686 174.819 175.510 -0.009 0.000 1.607 84 N CA 0.137 53.178 53.050 -0.016 0.000 3.190 84 N CB 0.326 38.804 38.487 -0.014 0.000 1.504 84 N HN -0.108 nan 8.380 nan 0.000 1.106 85 V N 3.573 123.479 119.914 -0.013 0.000 2.621 85 V HA -0.108 4.012 4.120 0.000 0.000 0.300 85 V C 1.760 177.860 176.094 0.009 0.000 1.031 85 V CA 1.323 63.619 62.300 -0.006 0.000 1.210 85 V CB -0.359 31.456 31.823 -0.014 0.000 0.864 85 V HN 0.398 nan 8.190 nan 0.000 0.477 91 T N 0.169 114.866 114.554 0.239 0.000 3.118 91 T HA 0.073 4.423 4.350 0.000 0.000 0.269 91 T C 0.965 175.804 174.700 0.231 0.000 1.166 91 T CA 1.403 63.685 62.100 0.304 0.000 1.073 91 T CB -0.138 68.811 68.868 0.135 0.000 0.884 91 T HN 0.438 nan 8.240 nan 0.000 0.550 92 A N 0.125 123.023 122.820 0.129 0.000 1.999 92 A HA 0.386 4.706 4.320 0.000 0.000 0.200 92 A C 1.902 179.495 177.584 0.016 0.000 1.363 92 A CA -0.085 51.989 52.037 0.062 0.000 0.844 92 A CB -0.174 18.842 19.000 0.027 0.000 0.954 92 A HN 0.528 nan 8.150 nan 0.000 0.481 93 I N -0.376 120.157 120.570 -0.063 0.000 2.761 93 I HA -0.274 3.896 4.170 0.000 0.000 0.266 93 I C 1.791 177.812 176.117 -0.160 0.000 1.239 93 I CA 1.182 62.400 61.300 -0.137 0.000 1.451 93 I CB -0.303 37.565 38.000 -0.221 0.000 1.096 93 I HN 0.297 nan 8.210 nan 0.000 0.465 94 F N 0.467 120.438 119.950 0.035 0.000 2.188 94 F HA 0.043 4.570 4.527 0.000 0.000 0.289 94 F C 2.612 178.402 175.800 -0.017 0.000 1.082 94 F CA 0.945 58.977 58.000 0.053 0.000 1.282 94 F CB -1.124 37.916 39.000 0.067 0.000 1.060 94 F HN -0.050 nan 8.300 nan 0.000 0.493 95 A N 0.839 123.725 122.820 0.109 0.000 1.909 95 A HA -0.253 4.067 4.320 0.000 0.000 0.221 95 A C 2.245 179.742 177.584 -0.144 0.000 1.223 95 A CA 2.441 54.394 52.037 -0.141 0.000 0.658 95 A CB -1.290 17.645 19.000 -0.107 0.000 0.831 95 A HN 0.396 nan 8.150 nan 0.000 0.462 96 I N -0.851 119.699 120.570 -0.034 0.000 2.130 96 I HA -0.193 3.977 4.170 0.000 0.000 0.234 96 I C 2.236 178.366 176.117 0.022 0.000 1.067 96 I CA 1.375 62.666 61.300 -0.015 0.000 1.339 96 I CB -0.449 37.535 38.000 -0.028 0.000 1.073 96 I HN 0.243 nan 8.210 nan 0.000 0.405 97 I N 1.023 121.617 120.570 0.039 0.000 2.597 97 I HA -0.307 3.863 4.170 0.000 0.000 0.262 97 I C 1.059 177.296 176.117 0.200 0.000 1.194 97 I CA 1.300 62.657 61.300 0.095 0.000 1.437 97 I CB -0.395 37.676 38.000 0.119 0.000 1.096 97 I HN 0.385 nan 8.210 nan 0.000 0.451 98 D N -1.912 118.624 120.400 0.226 0.000 2.433 98 D HA 0.185 4.825 4.640 0.000 0.000 0.211 98 D C 0.646 177.208 176.300 0.436 0.000 1.114 98 D CA 0.259 54.455 54.000 0.326 0.000 0.837 98 D CB 0.452 41.475 40.800 0.373 0.000 0.984 98 D HN 0.417 nan 8.370 nan 0.000 0.505 102 F N 3.702 123.699 119.950 0.079 0.000 2.045 102 F HA -0.253 4.274 4.527 0.000 0.000 0.297 102 F C 2.864 178.661 175.800 -0.005 0.000 1.114 102 F CA 3.228 61.205 58.000 -0.040 0.000 1.207 102 F CB -0.964 37.992 39.000 -0.073 0.000 0.964 102 F HN 0.923 nan 8.300 nan 0.000 0.486 103 S N -0.145 115.764 115.700 0.350 0.000 2.399 103 S HA -0.339 4.131 4.470 0.000 0.000 0.235 103 S C 1.945 176.713 174.600 0.280 0.000 1.063 103 S CA 1.721 60.202 58.200 0.468 0.000 1.070 103 S CB -0.802 62.777 63.200 0.632 0.000 0.904 103 S HN 0.367 nan 8.310 nan 0.000 0.456 104 K N 1.762 122.241 120.400 0.131 0.000 2.280 104 K HA 0.024 4.344 4.320 0.000 0.000 0.202 104 K C 2.544 179.085 176.600 -0.098 0.000 1.047 104 K CA 1.227 57.533 56.287 0.032 0.000 0.942 104 K CB -0.790 31.724 32.500 0.022 0.000 0.739 104 K HN 0.769 nan 8.250 nan 0.000 0.457 105 S N -0.296 115.231 115.700 -0.290 0.000 2.481 105 S HA -0.030 4.440 4.470 0.000 0.000 0.231 105 S C 1.695 175.977 174.600 -0.530 0.000 0.996 105 S CA 0.292 58.194 58.200 -0.497 0.000 0.942 105 S CB -0.425 62.270 63.200 -0.843 0.000 0.768 105 S HN 0.159 nan 8.310 nan 0.000 0.520 106 F N 2.280 122.053 119.950 -0.295 0.000 2.748 106 F HA 0.278 4.805 4.527 -0.000 0.000 0.299 106 F C 1.775 177.509 175.800 -0.109 0.000 1.154 106 F CA 0.119 58.000 58.000 -0.198 0.000 1.446 106 F CB -0.524 38.381 39.000 -0.157 0.000 1.112 106 F HN 0.216 nan 8.300 nan 0.000 0.584 107 N N -0.437 118.280 118.700 0.028 0.000 2.395 107 N HA 0.302 5.042 4.740 0.000 0.000 0.175 107 N C 0.729 176.219 175.510 -0.034 0.000 1.029 107 N CA 0.913 53.967 53.050 0.007 0.000 0.897 107 N CB 0.356 38.836 38.487 -0.011 0.000 0.991 107 N HN 0.230 nan 8.380 nan 0.000 0.441 108 G N -0.576 108.176 108.800 -0.080 0.000 2.361 108 G HA2 0.054 4.014 3.960 0.000 0.000 0.305 108 G HA3 0.054 4.014 3.960 0.000 0.000 0.305 108 G C -3.162 171.672 174.900 -0.111 0.000 1.367 108 G CA -1.100 43.949 45.100 -0.084 0.000 0.951 108 G HN -0.145 nan 8.290 nan 0.000 0.615 109 P HA 0.328 nan 4.420 nan 0.000 0.276 109 P C -0.939 176.321 177.300 -0.067 0.000 1.253 109 P CA 0.220 63.267 63.100 -0.088 0.000 0.766 109 P CB 1.050 32.710 31.700 -0.066 0.000 0.845 110 Q N 2.086 121.846 119.800 -0.066 0.000 2.314 110 Q HA 0.355 4.695 4.340 0.000 0.000 0.259 110 Q C 0.241 176.248 176.000 0.012 0.000 0.951 110 Q CA -0.522 55.259 55.803 -0.036 0.000 0.909 110 Q CB 1.528 30.226 28.738 -0.067 0.000 1.236 110 Q HN 0.323 nan 8.270 nan 0.000 0.444 111 K N 1.840 122.260 120.400 0.032 0.000 2.336 111 K HA 0.338 4.658 4.320 0.000 0.000 0.262 111 K C -0.955 175.679 176.600 0.056 0.000 0.992 111 K CA -0.208 56.100 56.287 0.035 0.000 0.927 111 K CB 0.421 32.941 32.500 0.033 0.000 0.956 111 K HN 0.489 nan 8.250 nan 0.000 0.495 112 L N 1.097 122.339 121.223 0.032 0.000 2.465 112 L HA 0.300 4.641 4.340 0.000 0.000 0.257 112 L C -0.707 176.168 176.870 0.010 0.000 0.988 112 L CA -0.174 54.682 54.840 0.027 0.000 0.827 112 L CB 2.243 44.313 42.059 0.019 0.000 1.397 112 L HN 0.769 nan 8.230 nan 0.000 0.410 113 S N 1.494 117.195 115.700 0.002 0.000 2.634 113 S HA 0.169 4.639 4.470 0.000 0.000 0.254 113 S C 0.874 175.469 174.600 -0.008 0.000 1.299 113 S CA -0.311 57.887 58.200 -0.004 0.000 0.974 113 S CB 0.254 63.448 63.200 -0.009 0.000 1.001 113 S HN 0.624 nan 8.310 nan 0.000 0.584 114 L N 1.692 122.909 121.223 -0.009 0.000 1.988 114 L HA -0.097 4.243 4.340 0.000 0.000 0.207 114 L C 2.511 179.370 176.870 -0.019 0.000 1.071 114 L CA 1.792 56.624 54.840 -0.012 0.000 0.744 114 L CB -1.171 40.882 42.059 -0.011 0.000 0.893 114 L HN 0.749 nan 8.230 nan 0.000 0.433 115 E N -0.184 120.004 120.200 -0.020 0.000 2.070 115 E HA -0.218 4.132 4.350 0.000 0.000 0.197 115 E C 2.167 178.745 176.600 -0.035 0.000 1.004 115 E CA 1.460 57.844 56.400 -0.027 0.000 0.805 115 E CB -1.570 28.115 29.700 -0.024 0.000 0.744 115 E HN 0.554 nan 8.360 nan 0.000 0.451 116 G N 1.507 110.289 108.800 -0.030 0.000 2.529 116 G HA2 -0.373 3.587 3.960 0.000 0.000 0.219 116 G HA3 -0.373 3.587 3.960 0.000 0.000 0.219 116 G C 1.658 176.534 174.900 -0.039 0.000 1.177 116 G CA 1.305 46.384 45.100 -0.035 0.000 0.773 116 G HN 0.354 nan 8.290 nan 0.000 0.573 117 Q N -0.372 119.412 119.800 -0.027 0.000 2.181 117 Q HA -0.065 4.275 4.340 0.000 0.000 0.205 117 Q C 2.814 178.792 176.000 -0.037 0.000 0.980 117 Q CA 1.298 57.085 55.803 -0.027 0.000 0.862 117 Q CB -0.146 28.582 28.738 -0.018 0.000 0.905 117 Q HN 0.453 nan 8.270 nan 0.000 0.429 118 V N -0.379 119.510 119.914 -0.041 0.000 2.488 118 V HA -0.163 3.957 4.120 0.000 0.000 0.246 118 V C 2.089 178.141 176.094 -0.069 0.000 1.046 118 V CA 1.118 63.389 62.300 -0.049 0.000 1.053 118 V CB -0.256 31.540 31.823 -0.046 0.000 0.679 118 V HN 0.166 nan 8.190 nan 0.000 0.458 119 V N 0.007 119.874 119.914 -0.078 0.000 2.515 119 V HA -0.290 3.830 4.120 0.000 0.000 0.250 119 V C 2.391 178.415 176.094 -0.117 0.000 1.058 119 V CA 2.148 64.384 62.300 -0.107 0.000 1.064 119 V CB -0.629 31.128 31.823 -0.110 0.000 0.675 119 V HN 0.608 nan 8.190 nan 0.000 0.461 120 Q N 0.037 119.781 119.800 -0.095 0.000 2.046 120 Q HA -0.237 4.103 4.340 0.000 0.000 0.200 120 Q C 1.917 177.881 176.000 -0.059 0.000 0.975 120 Q CA 2.031 57.784 55.803 -0.083 0.000 0.836 120 Q CB -0.061 28.646 28.738 -0.051 0.000 0.896 120 Q HN 0.613 nan 8.270 nan 0.000 0.428 121 D N 0.356 120.725 120.400 -0.052 0.000 2.117 121 D HA -0.122 4.518 4.640 0.000 0.000 0.197 121 D C 1.723 177.990 176.300 -0.056 0.000 0.987 121 D CA 1.349 55.322 54.000 -0.044 0.000 0.829 121 D CB -0.371 40.406 40.800 -0.038 0.000 0.961 121 D HN 0.404 nan 8.370 nan 0.000 0.460 122 A N 0.914 123.687 122.820 -0.079 0.000 1.851 122 A HA -0.264 4.056 4.320 0.000 0.000 0.216 122 A C 2.033 179.559 177.584 -0.098 0.000 1.195 122 A CA 2.323 54.298 52.037 -0.104 0.000 0.622 122 A CB -0.983 17.930 19.000 -0.145 0.000 0.831 122 A HN 0.229 nan 8.150 nan 0.000 0.444 123 D N -1.110 119.240 120.400 -0.083 0.000 2.097 123 D HA -0.149 4.491 4.640 0.000 0.000 0.195 123 D C 2.203 178.520 176.300 0.028 0.000 0.989 123 D CA 1.535 55.527 54.000 -0.014 0.000 0.827 123 D CB -0.116 40.699 40.800 0.026 0.000 0.966 123 D HN 0.438 nan 8.370 nan 0.000 0.456 124 R N -0.386 120.112 120.500 -0.003 0.000 2.075 124 R HA -0.009 4.331 4.340 0.000 0.000 0.232 124 R C 2.582 178.870 176.300 -0.020 0.000 1.126 124 R CA 0.791 56.886 56.100 -0.009 0.000 0.963 124 R CB -0.388 29.900 30.300 -0.019 0.000 0.858 124 R HN 0.289 nan 8.270 nan 0.000 0.435 125 L N 0.534 121.742 121.223 -0.025 0.000 2.081 125 L HA -0.225 4.115 4.340 0.000 0.000 0.212 125 L C 1.760 178.616 176.870 -0.023 0.000 1.080 125 L CA 1.321 56.146 54.840 -0.026 0.000 0.754 125 L CB -0.373 41.667 42.059 -0.032 0.000 0.893 125 L HN 0.149 nan 8.230 nan 0.000 0.433 126 D N -0.559 119.835 120.400 -0.010 0.000 2.363 126 D HA -0.017 4.623 4.640 0.000 0.000 0.220 126 D C 1.800 178.110 176.300 0.016 0.000 0.994 126 D CA 0.699 54.707 54.000 0.013 0.000 0.890 126 D CB 0.270 41.100 40.800 0.050 0.000 0.906 126 D HN 0.253 nan 8.370 nan 0.000 0.530 127 A N -0.001 122.815 122.820 -0.007 0.000 2.275 127 A HA 0.279 4.599 4.320 0.000 0.000 0.212 127 A C 0.859 178.375 177.584 -0.114 0.000 1.201 127 A CA -0.097 51.904 52.037 -0.060 0.000 0.843 127 A CB -0.517 18.444 19.000 -0.064 0.000 0.873 127 A HN 0.423 nan 8.150 nan 0.000 0.492 128 I N -6.205 114.321 120.570 -0.074 0.000 3.239 128 I HA 0.863 5.033 4.170 0.000 0.000 0.314 128 I C 0.416 176.510 176.117 -0.037 0.000 1.126 128 I CA -0.648 60.616 61.300 -0.061 0.000 0.973 128 I CB 1.558 39.538 38.000 -0.035 0.000 1.252 128 I HN 0.521 nan 8.210 nan 0.000 0.463 129 G N 1.014 109.805 108.800 -0.016 0.000 2.728 129 G HA2 0.038 3.998 3.960 0.000 0.000 0.294 129 G HA3 0.038 3.998 3.960 0.000 0.000 0.294 129 G C 0.473 175.347 174.900 -0.043 0.000 1.342 129 G CA 0.148 45.225 45.100 -0.037 0.000 0.866 129 G HN 1.678 nan 8.290 nan 0.000 0.534 130 A N -0.676 122.108 122.820 -0.060 0.000 2.032 130 A HA 0.012 4.332 4.320 0.000 0.000 0.221 130 A C 2.503 180.043 177.584 -0.072 0.000 1.165 130 A CA 2.333 54.329 52.037 -0.069 0.000 0.645 130 A CB -0.381 18.588 19.000 -0.053 0.000 0.807 130 A HN 0.911 nan 8.150 nan 0.000 0.453 131 I N -0.844 119.691 120.570 -0.060 0.000 2.193 131 I HA -0.158 4.012 4.170 0.000 0.000 0.240 131 I C 2.778 178.849 176.117 -0.076 0.000 1.084 131 I CA 1.162 62.424 61.300 -0.063 0.000 1.365 131 I CB -0.871 37.100 38.000 -0.049 0.000 1.064 131 I HN 0.402 nan 8.210 nan 0.000 0.410 132 G N 1.316 110.072 108.800 -0.073 0.000 2.442 132 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 132 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 132 G C 1.690 176.520 174.900 -0.117 0.000 1.141 132 G CA 0.667 45.705 45.100 -0.104 0.000 0.763 132 G HN 0.293 nan 8.290 nan 0.000 0.554 133 I N 1.300 121.826 120.570 -0.075 0.000 2.113 133 I HA -0.201 3.969 4.170 0.000 0.000 0.238 133 I C 3.359 179.412 176.117 -0.106 0.000 1.070 133 I CA 1.020 62.276 61.300 -0.074 0.000 1.332 133 I CB -0.471 37.355 38.000 -0.290 0.000 1.044 133 I HN 0.257 nan 8.210 nan 0.000 0.402 134 A N 1.278 124.035 122.820 -0.105 0.000 1.881 134 A HA -0.296 4.024 4.320 0.000 0.000 0.219 134 A C 2.383 179.967 177.584 -0.000 0.000 1.215 134 A CA 2.346 54.353 52.037 -0.050 0.000 0.648 134 A CB -0.841 18.123 19.000 -0.059 0.000 0.832 134 A HN 0.392 nan 8.150 nan 0.000 0.455 135 R N -0.755 119.707 120.500 -0.063 0.000 2.066 135 R HA 0.026 4.366 4.340 0.000 0.000 0.232 135 R C 2.560 178.871 176.300 0.019 0.000 1.131 135 R CA 1.121 57.178 56.100 -0.073 0.000 0.955 135 R CB -0.642 29.549 30.300 -0.182 0.000 0.851 135 R HN 0.509 nan 8.270 nan 0.000 0.432 136 A N 1.503 124.301 122.820 -0.037 0.000 1.915 136 A HA -0.204 4.116 4.320 0.000 0.000 0.220 136 A C 2.120 179.761 177.584 0.096 0.000 1.198 136 A CA 1.639 53.661 52.037 -0.025 0.000 0.647 136 A CB -0.587 18.327 19.000 -0.142 0.000 0.825 136 A HN 0.218 nan 8.150 nan 0.000 0.456 137 L N -2.808 118.484 121.223 0.115 0.000 2.446 137 L HA 0.028 4.368 4.340 0.000 0.000 0.219 137 L C 2.236 179.192 176.870 0.144 0.000 1.116 137 L CA 0.588 55.511 54.840 0.139 0.000 0.844 137 L CB -0.243 41.900 42.059 0.139 0.000 0.970 137 L HN 0.563 nan 8.230 nan 0.000 0.457 138 Y N -1.244 119.070 120.300 0.023 0.000 2.220 138 Y HA -0.304 4.246 4.550 0.000 0.000 0.291 138 Y C 2.504 178.419 175.900 0.026 0.000 1.129 138 Y CA 1.526 59.630 58.100 0.007 0.000 1.161 138 Y CB -0.173 38.265 38.460 -0.036 0.000 0.997 138 Y HN 0.192 nan 8.280 nan 0.000 0.522 139 Y N 0.254 120.630 120.300 0.128 0.000 2.114 139 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 139 Y C 2.555 178.483 175.900 0.048 0.000 1.143 139 Y CA 2.108 60.249 58.100 0.068 0.000 1.135 139 Y CB -0.681 37.771 38.460 -0.013 0.000 0.980 139 Y HN 0.065 nan 8.280 nan 0.000 0.499 140 S N 0.070 115.817 115.700 0.078 0.000 2.400 140 S HA -0.169 4.301 4.470 0.000 0.000 0.232 140 S C 2.190 176.738 174.600 -0.087 0.000 1.025 140 S CA 1.073 59.262 58.200 -0.018 0.000 0.993 140 S CB -1.083 62.160 63.200 0.071 0.000 0.808 140 S HN 0.729 nan 8.310 nan 0.000 0.478 141 G N 1.001 109.760 108.800 -0.069 0.000 2.404 141 G HA2 -0.266 3.694 3.960 0.000 0.000 0.215 141 G HA3 -0.266 3.694 3.960 0.000 0.000 0.215 141 G C 1.196 176.022 174.900 -0.124 0.000 1.174 141 G CA 1.100 46.144 45.100 -0.093 0.000 0.780 141 G HN 0.616 nan 8.290 nan 0.000 0.537 142 H N -0.064 118.846 119.070 -0.266 0.000 2.421 142 H HA 0.054 4.610 4.556 0.000 0.000 0.298 142 H C 1.922 177.095 175.328 -0.258 0.000 1.087 142 H CA 1.330 57.225 56.048 -0.254 0.000 1.330 142 H CB 0.011 29.628 29.762 -0.241 0.000 1.388 142 H HN 0.133 nan 8.280 nan 0.000 0.526 143 V N 0.093 119.761 119.914 -0.410 0.000 3.542 143 V HA 0.188 4.309 4.120 0.000 0.000 0.296 143 V C 1.354 177.299 176.094 -0.248 0.000 1.364 143 V CA 0.574 62.624 62.300 -0.417 0.000 1.118 143 V CB -0.262 31.264 31.823 -0.495 0.000 0.972 143 V HN 0.773 nan 8.190 nan 0.000 0.430 144 G N 1.820 110.505 108.800 -0.193 0.000 2.390 144 G HA2 -0.316 3.644 3.960 0.000 0.000 0.299 144 G HA3 -0.316 3.644 3.960 0.000 0.000 0.299 144 G C 0.118 174.969 174.900 -0.082 0.000 1.002 144 G CA 0.940 45.971 45.100 -0.115 0.000 0.979 144 G HN 0.649 nan 8.290 nan 0.000 0.513 145 E N -0.287 119.868 120.200 -0.076 0.000 2.349 145 E HA 0.377 4.727 4.350 0.000 0.000 0.265 145 E C 0.602 177.204 176.600 0.003 0.000 1.064 145 E CA -0.831 55.546 56.400 -0.038 0.000 0.886 145 E CB 0.454 30.139 29.700 -0.025 0.000 1.036 145 E HN 0.217 nan 8.360 nan 0.000 0.413 146 K N 4.197 124.604 120.400 0.012 0.000 2.383 146 K HA 0.061 4.381 4.320 0.000 0.000 0.286 146 K C 1.050 177.685 176.600 0.059 0.000 1.051 146 K CA -0.158 56.151 56.287 0.038 0.000 0.974 146 K CB 0.442 32.952 32.500 0.018 0.000 0.968 146 K HN 0.581 nan 8.250 nan 0.000 0.475 147 I N 3.426 124.058 120.570 0.103 0.000 2.090 147 I HA -0.236 3.934 4.170 0.000 0.000 0.236 147 I C 0.673 176.843 176.117 0.088 0.000 1.064 147 I CA 1.296 62.658 61.300 0.103 0.000 1.324 147 I CB -0.143 37.965 38.000 0.179 0.000 1.044 147 I HN 0.552 nan 8.210 nan 0.000 0.399 148 Y N 0.191 120.439 120.300 -0.086 0.000 2.553 148 Y HA 0.466 5.016 4.550 0.000 0.000 0.347 148 Y C -1.373 174.351 175.900 -0.294 0.000 1.019 148 Y CA -1.709 56.235 58.100 -0.259 0.000 1.032 148 Y CB 1.707 39.922 38.460 -0.408 0.000 1.284 148 Y HN -0.028 nan 8.280 nan 0.000 0.466 149 D N 6.504 126.222 120.400 -1.138 0.000 2.333 149 D HA 0.173 4.813 4.640 0.000 0.000 0.225 149 D C -2.368 173.355 176.300 -0.961 0.000 1.345 149 D CA -1.191 52.271 54.000 -0.897 0.000 0.971 149 D CB 2.338 42.924 40.800 -0.357 0.000 1.451 149 D HN 0.357 nan 8.370 nan 0.000 0.561 150 P HA -0.168 nan 4.420 nan 0.000 0.216 150 P C 1.233 178.378 177.300 -0.259 0.000 1.150 150 P CA 0.899 63.686 63.100 -0.521 0.000 0.843 150 P CB 0.293 31.825 31.700 -0.281 0.000 0.787 151 A N -0.110 122.580 122.820 -0.218 0.000 2.076 151 A HA -0.089 4.231 4.320 0.000 0.000 0.220 151 A C 1.712 179.229 177.584 -0.110 0.000 1.160 151 A CA 0.871 52.837 52.037 -0.118 0.000 0.653 151 A CB -1.248 17.701 19.000 -0.084 0.000 0.801 151 A HN 0.242 nan 8.150 nan 0.000 0.455 152 I N 1.013 121.489 120.570 -0.157 0.000 2.318 152 I HA 0.300 4.470 4.170 0.000 0.000 0.285 152 I C 0.602 176.664 176.117 -0.091 0.000 1.127 152 I CA -0.572 60.665 61.300 -0.105 0.000 1.243 152 I CB 0.464 38.403 38.000 -0.102 0.000 1.498 152 I HN 0.236 nan 8.210 nan 0.000 0.535 153 A N 7.686 130.463 122.820 -0.072 0.000 2.498 153 A HA 0.355 4.675 4.320 0.000 0.000 0.239 153 A C -1.951 175.606 177.584 -0.045 0.000 1.068 153 A CA -0.872 51.122 52.037 -0.071 0.000 0.766 153 A CB -0.462 18.500 19.000 -0.062 0.000 1.003 153 A HN 0.390 nan 8.150 nan 0.000 0.497 154 P HA 0.045 nan 4.420 nan 0.000 0.267 154 P C -0.674 176.639 177.300 0.022 0.000 1.201 154 P CA 0.191 63.296 63.100 0.008 0.000 0.775 154 P CB 0.370 32.063 31.700 -0.010 0.000 0.854 155 R N 2.046 122.587 120.500 0.069 0.000 2.248 155 R HA 0.091 4.431 4.340 0.000 0.000 0.328 155 R C 1.613 177.933 176.300 0.034 0.000 1.067 155 R CA -0.183 55.954 56.100 0.061 0.000 0.924 155 R CB 0.203 30.554 30.300 0.084 0.000 1.013 155 R HN 0.427 nan 8.270 nan 0.000 0.454 156 E N 2.274 122.422 120.200 -0.086 0.000 2.028 156 E HA -0.083 4.267 4.350 0.000 0.000 0.190 156 E C 0.106 176.490 176.600 -0.361 0.000 0.984 156 E CA 1.517 57.718 56.400 -0.332 0.000 0.800 156 E CB -0.031 29.240 29.700 -0.715 0.000 0.758 156 E HN 0.585 nan 8.360 nan 0.000 0.448 160 R N 0.794 121.304 120.500 0.017 0.000 2.228 160 R HA -0.215 4.125 4.340 0.000 0.000 0.259 160 R C 1.507 177.862 176.300 0.093 0.000 1.183 160 R CA 2.563 58.729 56.100 0.110 0.000 1.002 160 R CB -0.189 30.192 30.300 0.134 0.000 0.879 160 R HN 0.841 nan 8.270 nan 0.000 0.467 161 E N -0.415 119.808 120.200 0.038 0.000 2.102 161 E HA -0.116 4.234 4.350 0.000 0.000 0.190 161 E C 2.133 178.756 176.600 0.038 0.000 0.971 161 E CA 0.560 56.983 56.400 0.038 0.000 0.821 161 E CB 0.000 29.703 29.700 0.003 0.000 0.777 161 E HN 0.488 nan 8.360 nan 0.000 0.460 162 Q N 0.072 119.871 119.800 -0.002 0.000 2.135 162 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 162 Q C 1.858 177.879 176.000 0.035 0.000 0.981 162 Q CA 1.495 57.305 55.803 0.012 0.000 0.856 162 Q CB -0.207 28.514 28.738 -0.028 0.000 0.902 162 Q HN 0.323 nan 8.270 nan 0.000 0.425 163 Y N 0.268 120.467 120.300 -0.169 0.000 2.519 163 Y HA -0.008 4.542 4.550 0.000 0.000 0.287 163 Y C 2.030 177.927 175.900 -0.005 0.000 1.128 163 Y CA 0.893 58.910 58.100 -0.138 0.000 1.282 163 Y CB 0.225 38.474 38.460 -0.351 0.000 1.027 163 Y HN -0.163 nan 8.280 nan 0.000 0.551 164 R N -1.754 118.724 120.500 -0.038 0.000 2.282 164 R HA 0.027 4.367 4.340 0.000 0.000 0.195 164 R C 1.956 178.254 176.300 -0.003 0.000 0.909 164 R CA 0.561 56.623 56.100 -0.063 0.000 1.039 164 R CB -0.066 30.264 30.300 0.050 0.000 1.015 164 R HN 0.413 nan 8.270 nan 0.000 0.513 165 H N -0.407 118.625 119.070 -0.064 0.000 2.302 165 H HA 0.146 4.702 4.556 0.000 0.000 0.252 165 H C -0.320 174.980 175.328 -0.047 0.000 1.017 165 H CA -0.052 55.969 56.048 -0.044 0.000 1.404 165 H CB -0.143 29.605 29.762 -0.023 0.000 1.394 165 H HN 0.039 nan 8.280 nan 0.000 0.560 166 Q N 3.702 123.683 119.800 0.302 0.000 2.269 166 Q HA 0.076 4.416 4.340 0.000 0.000 0.300 166 Q C -2.205 173.786 176.000 -0.015 0.000 1.070 166 Q CA -1.275 54.622 55.803 0.157 0.000 0.957 166 Q CB 0.721 29.574 28.738 0.193 0.000 1.131 166 Q HN 0.297 nan 8.270 nan 0.000 0.377 167 P HA 0.508 nan 4.420 nan 0.000 0.287 167 P C -0.983 176.309 177.300 -0.013 0.000 1.279 167 P CA -0.414 62.653 63.100 -0.055 0.000 0.867 167 P CB 2.008 33.657 31.700 -0.086 0.000 1.127 168 G N -0.122 108.680 108.800 0.004 0.000 3.022 168 G HA2 0.629 4.589 3.960 0.000 0.000 0.284 168 G HA3 0.629 4.589 3.960 0.000 0.000 0.284 168 G C -0.712 174.207 174.900 0.032 0.000 1.375 168 G CA -0.604 44.512 45.100 0.027 0.000 0.902 168 G HN 0.626 nan 8.290 nan 0.000 0.538 169 T N -1.890 112.692 114.554 0.046 0.000 2.899 169 T HA 0.483 4.833 4.350 0.000 0.000 0.295 169 T C 1.658 176.420 174.700 0.105 0.000 1.033 169 T CA 0.593 62.727 62.100 0.056 0.000 1.084 169 T CB 1.540 70.430 68.868 0.037 0.000 0.979 169 T HN 1.157 nan 8.240 nan 0.000 0.532 170 A N 2.407 125.285 122.820 0.098 0.000 1.940 170 A HA -0.004 4.316 4.320 0.000 0.000 0.219 170 A C 2.244 179.970 177.584 0.237 0.000 1.176 170 A CA 0.964 53.084 52.037 0.138 0.000 0.631 170 A CB -0.793 18.278 19.000 0.118 0.000 0.814 170 A HN 0.830 nan 8.150 nan 0.000 0.446 171 I N 0.539 121.199 120.570 0.151 0.000 2.090 171 I HA -0.219 3.951 4.170 0.000 0.000 0.236 171 I C 1.976 178.280 176.117 0.311 0.000 1.064 171 I CA 1.421 62.809 61.300 0.147 0.000 1.324 171 I CB -1.846 36.172 38.000 0.031 0.000 1.044 171 I HN 0.305 nan 8.210 nan 0.000 0.399 172 N N 0.455 119.334 118.700 0.298 0.000 2.182 172 N HA -0.284 4.456 4.740 0.000 0.000 0.192 172 N C 1.837 177.512 175.510 0.274 0.000 1.007 172 N CA 1.516 54.759 53.050 0.321 0.000 0.873 172 N CB -0.850 37.758 38.487 0.202 0.000 0.998 172 N HN 0.473 nan 8.380 nan 0.000 0.436 173 H N -0.194 118.945 119.070 0.115 0.000 2.390 173 H HA -0.083 4.473 4.556 0.000 0.000 0.298 173 H C 1.677 176.901 175.328 -0.174 0.000 1.106 173 H CA 1.517 57.560 56.048 -0.008 0.000 1.297 173 H CB -0.438 29.268 29.762 -0.092 0.000 1.375 173 H HN 0.173 nan 8.280 nan 0.000 0.509 174 F N -0.977 118.754 119.950 -0.366 0.000 2.075 174 F HA -0.200 4.327 4.527 0.000 0.000 0.297 174 F C 2.034 177.206 175.800 -1.046 0.000 1.113 174 F CA 1.392 58.837 58.000 -0.926 0.000 1.218 174 F CB -0.794 37.442 39.000 -1.273 0.000 0.984 174 F HN 0.190 nan 8.300 nan 0.000 0.472 175 Y N -0.047 120.059 120.300 -0.324 0.000 2.274 175 Y HA -0.169 4.381 4.550 0.000 0.000 0.290 175 Y C 2.170 178.096 175.900 0.043 0.000 1.145 175 Y CA 1.469 59.568 58.100 -0.001 0.000 1.203 175 Y CB -0.679 37.852 38.460 0.118 0.000 0.984 175 Y HN 0.142 nan 8.280 nan 0.000 0.533 176 E N -0.816 119.467 120.200 0.138 0.000 2.442 176 E HA -0.038 4.312 4.350 0.000 0.000 0.195 176 E C 1.715 178.349 176.600 0.057 0.000 1.030 176 E CA 0.511 57.019 56.400 0.180 0.000 0.869 176 E CB 0.343 30.197 29.700 0.257 0.000 0.857 176 E HN 0.335 nan 8.360 nan 0.000 0.505 177 K N -0.571 119.625 120.400 -0.341 0.000 3.105 177 K HA 0.104 4.424 4.320 0.000 0.000 0.209 177 K C 1.573 177.741 176.600 -0.720 0.000 1.828 177 K CA -0.030 55.748 56.287 -0.847 0.000 1.382 177 K CB -0.181 31.632 32.500 -1.146 0.000 2.153 177 K HN -0.070 nan 8.250 nan 0.000 0.588 178 L N 1.210 122.023 121.223 -0.684 0.000 1.989 178 L HA -0.121 4.219 4.340 0.000 0.000 0.211 178 L C 2.137 178.937 176.870 -0.117 0.000 1.071 178 L CA 1.408 55.967 54.840 -0.468 0.000 0.749 178 L CB -0.569 41.098 42.059 -0.654 0.000 0.890 178 L HN 0.155 nan 8.230 nan 0.000 0.431 179 F N 0.797 120.647 119.950 -0.167 0.000 2.323 179 F HA -0.224 4.303 4.527 0.000 0.000 0.301 179 F C 2.276 178.084 175.800 0.013 0.000 1.060 179 F CA 1.164 59.136 58.000 -0.046 0.000 1.398 179 F CB -0.834 38.164 39.000 -0.002 0.000 1.075 179 F HN 0.148 nan 8.300 nan 0.000 0.540 180 K N -0.708 119.775 120.400 0.138 0.000 2.244 180 K HA 0.096 4.416 4.320 0.000 0.000 0.200 180 K C 2.026 178.661 176.600 0.058 0.000 1.052 180 K CA 0.109 56.461 56.287 0.108 0.000 0.980 180 K CB -0.065 32.521 32.500 0.143 0.000 0.838 180 K HN 0.130 nan 8.250 nan 0.000 0.481 181 L N 1.446 122.654 121.223 -0.025 0.000 2.017 181 L HA -0.360 3.980 4.340 0.000 0.000 0.234 181 L C 2.628 179.506 176.870 0.012 0.000 1.097 181 L CA 1.881 56.704 54.840 -0.028 0.000 0.816 181 L CB -1.054 40.950 42.059 -0.092 0.000 0.914 181 L HN 0.256 nan 8.230 nan 0.000 0.444 182 A N -0.266 122.568 122.820 0.023 0.000 1.954 182 A HA -0.325 3.995 4.320 0.000 0.000 0.222 182 A C 2.465 180.065 177.584 0.028 0.000 1.199 182 A CA 2.662 54.716 52.037 0.029 0.000 0.657 182 A CB -0.918 18.111 19.000 0.048 0.000 0.823 182 A HN 0.570 nan 8.150 nan 0.000 0.463 183 A N -0.889 121.953 122.820 0.037 0.000 1.898 183 A HA 0.230 4.550 4.320 0.000 0.000 0.216 183 A C 1.361 178.958 177.584 0.022 0.000 1.181 183 A CA 1.015 53.070 52.037 0.030 0.000 0.620 183 A CB -0.419 18.605 19.000 0.039 0.000 0.819 183 A HN 0.484 nan 8.150 nan 0.000 0.442 187 T N 2.550 117.096 114.554 -0.013 0.000 2.856 187 T HA 0.111 4.461 4.350 0.000 0.000 0.306 187 T C 0.821 175.516 174.700 -0.009 0.000 1.062 187 T CA 0.120 62.212 62.100 -0.013 0.000 1.083 187 T CB 1.182 70.039 68.868 -0.017 0.000 0.984 187 T HN 0.031 nan 8.240 nan 0.000 0.542 188 D N 1.450 121.845 120.400 -0.008 0.000 2.077 188 D HA -0.077 4.563 4.640 0.000 0.000 0.196 188 D C 2.236 178.533 176.300 -0.005 0.000 0.986 188 D CA 1.407 55.403 54.000 -0.005 0.000 0.829 188 D CB -0.378 40.419 40.800 -0.005 0.000 0.983 188 D HN 0.525 nan 8.370 nan 0.000 0.453 189 T N 1.114 115.664 114.554 -0.007 0.000 2.849 189 T HA -0.097 4.254 4.350 0.000 0.000 0.270 189 T C 1.876 176.572 174.700 -0.006 0.000 1.066 189 T CA 1.187 63.283 62.100 -0.006 0.000 1.130 189 T CB -0.101 68.761 68.868 -0.010 0.000 0.864 189 T HN 0.176 nan 8.240 nan 0.000 0.481 190 A N 2.037 124.851 122.820 -0.009 0.000 1.832 190 A HA -0.073 4.248 4.320 0.000 0.000 0.214 190 A C 2.239 179.822 177.584 -0.002 0.000 1.200 190 A CA 1.390 53.422 52.037 -0.010 0.000 0.610 190 A CB -0.451 18.540 19.000 -0.015 0.000 0.842 190 A HN 0.428 nan 8.150 nan 0.000 0.444 191 K N -0.101 120.299 120.400 -0.000 0.000 2.034 191 K HA -0.209 4.111 4.320 0.000 0.000 0.214 191 K C 2.324 178.931 176.600 0.011 0.000 1.051 191 K CA 1.454 57.745 56.287 0.006 0.000 0.931 191 K CB -0.524 31.978 32.500 0.004 0.000 0.715 191 K HN 0.445 nan 8.250 nan 0.000 0.446 192 A N 1.711 124.537 122.820 0.009 0.000 1.869 192 A HA -0.239 4.081 4.320 0.000 0.000 0.218 192 A C 2.211 179.810 177.584 0.025 0.000 1.203 192 A CA 1.849 53.895 52.037 0.014 0.000 0.638 192 A CB -0.883 18.122 19.000 0.008 0.000 0.831 192 A HN 0.298 nan 8.150 nan 0.000 0.450 193 L N -0.500 120.735 121.223 0.020 0.000 2.081 193 L HA -0.140 4.200 4.340 0.000 0.000 0.212 193 L C 2.504 179.394 176.870 0.033 0.000 1.080 193 L CA 2.210 57.065 54.840 0.026 0.000 0.754 193 L CB -0.402 41.663 42.059 0.009 0.000 0.893 193 L HN 0.364 nan 8.230 nan 0.000 0.433 194 A N -1.510 121.325 122.820 0.025 0.000 2.235 194 A HA 0.292 4.612 4.320 0.000 0.000 0.208 194 A C 2.231 179.840 177.584 0.042 0.000 1.172 194 A CA 0.909 52.962 52.037 0.026 0.000 0.786 194 A CB -0.703 18.308 19.000 0.018 0.000 0.804 194 A HN 0.517 nan 8.150 nan 0.000 0.479 195 A N -0.768 122.085 122.820 0.055 0.000 1.855 195 A HA -0.066 4.254 4.320 0.000 0.000 0.213 195 A C 1.871 179.525 177.584 0.117 0.000 1.195 195 A CA 1.531 53.610 52.037 0.070 0.000 0.610 195 A CB -0.655 18.381 19.000 0.059 0.000 0.837 195 A HN 0.593 nan 8.150 nan 0.000 0.444 196 H N -0.201 118.880 119.070 0.018 0.000 2.547 196 H HA 0.244 4.800 4.556 0.000 0.000 0.274 196 H C 0.918 176.267 175.328 0.034 0.000 1.024 196 H CA 0.312 56.373 56.048 0.023 0.000 1.155 196 H CB -0.229 29.543 29.762 0.016 0.000 1.344 196 H HN 0.373 nan 8.280 nan 0.000 0.598 197 R N -1.167 119.312 120.500 -0.035 0.000 2.586 197 R HA 0.177 4.517 4.340 0.000 0.000 0.336 197 R C 0.334 176.636 176.300 0.003 0.000 1.060 197 R CA 0.461 56.518 56.100 -0.072 0.000 1.079 197 R CB 0.776 31.059 30.300 -0.027 0.000 1.317 197 R HN 0.160 nan 8.270 nan 0.000 0.568 198 T N -0.795 113.784 114.554 0.041 0.000 2.964 198 T HA 0.139 4.489 4.350 0.000 0.000 0.249 198 T C 1.763 176.591 174.700 0.213 0.000 1.000 198 T CA 0.460 62.646 62.100 0.143 0.000 0.992 198 T CB 0.608 69.560 68.868 0.139 0.000 1.087 198 T HN 0.238 nan 8.240 nan 0.000 0.489 199 A N 1.942 124.826 122.820 0.107 0.000 1.873 199 A HA 0.161 4.481 4.320 0.000 0.000 0.215 199 A C 1.459 179.111 177.584 0.114 0.000 1.186 199 A CA 0.801 52.902 52.037 0.106 0.000 0.616 199 A CB -1.007 18.041 19.000 0.080 0.000 0.823 199 A HN 0.326 nan 8.150 nan 0.000 0.442 203 E N 0.525 120.815 120.200 0.150 0.000 2.107 203 E HA -0.103 4.247 4.350 0.000 0.000 0.191 203 E C 1.229 177.896 176.600 0.111 0.000 0.982 203 E CA 1.273 57.740 56.400 0.110 0.000 0.809 203 E CB 0.132 29.896 29.700 0.107 0.000 0.756 203 E HN 0.264 nan 8.360 nan 0.000 0.459 204 F N 0.921 120.854 119.950 -0.028 0.000 2.098 204 F HA -0.168 4.359 4.527 0.000 0.000 0.294 204 F C 2.028 177.776 175.800 -0.086 0.000 1.107 204 F CA 0.963 58.928 58.000 -0.058 0.000 1.234 204 F CB -0.379 38.546 39.000 -0.126 0.000 1.002 204 F HN -0.220 nan 8.300 nan 0.000 0.472 205 V N 0.908 120.673 119.914 -0.248 0.000 2.287 205 V HA -0.310 3.810 4.120 0.000 0.000 0.248 205 V C 2.176 178.173 176.094 -0.163 0.000 1.053 205 V CA 2.249 64.340 62.300 -0.348 0.000 1.027 205 V CB -0.770 30.933 31.823 -0.201 0.000 0.646 205 V HN 0.318 nan 8.190 nan 0.000 0.447 206 D N -0.640 119.733 120.400 -0.044 0.000 2.078 206 D HA -0.159 4.481 4.640 0.000 0.000 0.193 206 D C 2.335 178.611 176.300 -0.041 0.000 0.990 206 D CA 1.070 55.070 54.000 0.001 0.000 0.827 206 D CB -0.404 40.415 40.800 0.031 0.000 0.975 206 D HN 0.295 nan 8.370 nan 0.000 0.451 207 Q N -0.045 119.718 119.800 -0.061 0.000 2.096 207 Q HA -0.183 4.157 4.340 0.000 0.000 0.208 207 Q C 2.216 178.135 176.000 -0.136 0.000 0.993 207 Q CA 0.932 56.689 55.803 -0.077 0.000 0.862 207 Q CB -0.816 27.889 28.738 -0.055 0.000 0.915 207 Q HN 0.332 nan 8.270 nan 0.000 0.416 208 F N 1.699 121.418 119.950 -0.386 0.000 2.091 208 F HA -0.250 4.277 4.527 0.000 0.000 0.299 208 F C 2.120 177.763 175.800 -0.261 0.000 1.103 208 F CA 1.669 59.421 58.000 -0.414 0.000 1.228 208 F CB -0.027 38.521 39.000 -0.753 0.000 0.984 208 F HN 0.024 nan 8.300 nan 0.000 0.477 209 K N 0.040 120.409 120.400 -0.052 0.000 2.057 209 K HA -0.151 4.169 4.320 0.000 0.000 0.207 209 K C 2.291 178.909 176.600 0.030 0.000 1.049 209 K CA 1.229 57.478 56.287 -0.063 0.000 0.931 209 K CB -0.717 31.762 32.500 -0.036 0.000 0.714 209 K HN 0.371 nan 8.250 nan 0.000 0.440 210 A N 1.945 124.761 122.820 -0.007 0.000 1.855 210 A HA -0.193 4.127 4.320 0.000 0.000 0.215 210 A C 2.010 179.586 177.584 -0.012 0.000 1.191 210 A CA 1.448 53.489 52.037 0.006 0.000 0.613 210 A CB -0.477 18.517 19.000 -0.011 0.000 0.829 210 A HN 0.309 nan 8.150 nan 0.000 0.442 211 E N -1.259 118.889 120.200 -0.087 0.000 2.118 211 E HA -0.231 4.119 4.350 0.000 0.000 0.195 211 E C 1.859 178.393 176.600 -0.111 0.000 0.992 211 E CA 1.154 57.476 56.400 -0.131 0.000 0.804 211 E CB -0.246 29.319 29.700 -0.226 0.000 0.741 211 E HN 0.842 nan 8.360 nan 0.000 0.458 212 W N 1.657 122.797 121.300 -0.268 0.000 2.354 212 W HA -0.194 4.466 4.660 0.000 0.000 0.315 212 W C 1.998 178.491 176.519 -0.044 0.000 1.206 212 W CA 1.855 59.109 57.345 -0.152 0.000 1.290 212 W CB -0.518 28.903 29.460 -0.065 0.000 1.152 212 W HN 0.043 nan 8.180 nan 0.000 0.489 213 T N 1.315 116.018 114.554 0.249 0.000 2.595 213 T HA -0.199 4.151 4.350 0.000 0.000 0.264 213 T C 2.072 176.800 174.700 0.046 0.000 1.058 213 T CA 2.665 64.864 62.100 0.165 0.000 1.166 213 T CB -1.061 67.884 68.868 0.127 0.000 0.863 213 T HN 0.201 nan 8.240 nan 0.000 0.415 214 A N 1.963 124.789 122.820 0.010 0.000 1.929 214 A HA -0.189 4.131 4.320 0.000 0.000 0.221 214 A C 1.320 178.874 177.584 -0.050 0.000 1.211 214 A CA 1.680 53.704 52.037 -0.022 0.000 0.657 214 A CB -0.759 18.219 19.000 -0.037 0.000 0.827 214 A HN 0.465 nan 8.150 nan 0.000 0.462 215 D N 0.000 120.342 120.400 -0.096 0.000 6.856 215 D HA 0.000 4.640 4.640 0.000 0.000 0.175 215 D CA 0.000 53.916 54.000 -0.140 0.000 0.868 215 D CB 0.000 40.663 40.800 -0.228 0.000 0.688 215 D HN 0.000 nan 8.370 nan 0.000 0.683