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 2w6j_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYGVGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLIIG VSSDRGLCGA IHSSVAXXXX XXXXXXXXXX DATA SEQUENCE XXXXIIGVGD KIRSILXXXX XXXXXXTFKE VGRRPPTFGD ASVIALELXX DATA SEQUENCE XXXXXXXXSI IFNRFRSVIS YKTXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXEYSLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 T N 0.936 115.492 114.554 0.003 0.000 2.888 2 T HA 0.572 4.922 4.350 0.000 0.000 0.284 2 T C 1.198 175.903 174.700 0.007 0.000 1.017 2 T CA -0.324 61.771 62.100 -0.009 0.000 1.022 2 T CB 1.629 70.495 68.868 -0.003 0.000 1.013 2 T HN 0.277 nan 8.240 nan 0.000 0.465 3 L N 1.033 122.237 121.223 -0.031 0.000 2.043 3 L HA -0.178 4.163 4.340 0.000 0.000 0.212 3 L C 2.631 179.596 176.870 0.158 0.000 1.075 3 L CA 1.471 56.308 54.840 -0.005 0.000 0.752 3 L CB -0.476 41.495 42.059 -0.146 0.000 0.891 3 L HN 0.599 nan 8.230 nan 0.000 0.432 4 K N 0.242 120.696 120.400 0.091 0.000 2.057 4 K HA -0.193 4.127 4.320 0.000 0.000 0.207 4 K C 1.675 178.324 176.600 0.082 0.000 1.049 4 K CA 1.721 58.061 56.287 0.089 0.000 0.931 4 K CB -0.237 32.293 32.500 0.051 0.000 0.714 4 K HN 0.188 nan 8.250 nan 0.000 0.440 5 D N 0.312 120.752 120.400 0.068 0.000 2.097 5 D HA -0.117 4.523 4.640 0.000 0.000 0.195 5 D C 1.951 178.296 176.300 0.075 0.000 0.989 5 D CA 1.599 55.633 54.000 0.057 0.000 0.827 5 D CB -0.123 40.702 40.800 0.041 0.000 0.966 5 D HN 0.328 nan 8.370 nan 0.000 0.456 6 I N 0.866 121.508 120.570 0.120 0.000 2.315 6 I HA -0.210 3.960 4.170 0.000 0.000 0.248 6 I C 2.285 178.478 176.117 0.126 0.000 1.117 6 I CA 0.928 62.322 61.300 0.157 0.000 1.404 6 I CB -0.450 37.721 38.000 0.284 0.000 1.071 6 I HN -0.065 nan 8.210 nan 0.000 0.419 7 T N 0.506 115.150 114.554 0.150 0.000 2.708 7 T HA -0.231 4.119 4.350 0.000 0.000 0.266 7 T C 2.022 176.722 174.700 -0.001 0.000 1.037 7 T CA 1.588 63.710 62.100 0.038 0.000 1.146 7 T CB -0.303 68.620 68.868 0.092 0.000 0.865 7 T HN 0.332 nan 8.240 nan 0.000 0.435 8 R N 0.851 121.366 120.500 0.025 0.000 2.073 8 R HA -0.009 4.331 4.340 0.000 0.000 0.234 8 R C 2.634 178.936 176.300 0.004 0.000 1.134 8 R CA 1.204 57.310 56.100 0.011 0.000 0.952 8 R CB -0.072 30.239 30.300 0.018 0.000 0.850 8 R HN 0.287 nan 8.270 nan 0.000 0.433 9 R N 0.274 120.783 120.500 0.013 0.000 2.083 9 R HA -0.146 4.194 4.340 0.000 0.000 0.237 9 R C 2.446 178.742 176.300 -0.006 0.000 1.137 9 R CA 1.694 57.800 56.100 0.009 0.000 0.951 9 R CB -0.501 29.812 30.300 0.022 0.000 0.851 9 R HN 0.290 nan 8.270 nan 0.000 0.434 10 L N 0.938 122.149 121.223 -0.021 0.000 2.042 10 L HA -0.228 4.112 4.340 0.000 0.000 0.210 10 L C 2.345 179.183 176.870 -0.053 0.000 1.076 10 L CA 1.564 56.373 54.840 -0.053 0.000 0.749 10 L CB -0.244 41.744 42.059 -0.118 0.000 0.893 10 L HN 0.185 nan 8.230 nan 0.000 0.432 11 K N -1.099 119.272 120.400 -0.049 0.000 2.148 11 K HA -0.155 4.165 4.320 0.000 0.000 0.204 11 K C 2.340 178.926 176.600 -0.024 0.000 1.050 11 K CA 1.434 57.698 56.287 -0.039 0.000 0.942 11 K CB -0.158 32.322 32.500 -0.034 0.000 0.724 11 K HN 0.187 nan 8.250 nan 0.000 0.446 12 S N 1.225 116.915 115.700 -0.017 0.000 2.345 12 S HA -0.108 4.362 4.470 0.000 0.000 0.220 12 S C 1.936 176.530 174.600 -0.009 0.000 1.031 12 S CA 0.951 59.146 58.200 -0.009 0.000 0.996 12 S CB -0.085 63.113 63.200 -0.004 0.000 0.882 12 S HN 0.132 nan 8.310 nan 0.000 0.445 13 I N 1.428 121.992 120.570 -0.010 0.000 2.676 13 I HA 0.009 4.179 4.170 0.000 0.000 0.259 13 I C 2.407 178.517 176.117 -0.012 0.000 1.194 13 I CA 0.967 62.262 61.300 -0.008 0.000 1.473 13 I CB -0.183 37.813 38.000 -0.005 0.000 1.096 13 I HN 0.214 nan 8.210 nan 0.000 0.443 14 K N 0.366 120.754 120.400 -0.019 0.000 2.057 14 K HA -0.115 4.206 4.320 0.000 0.000 0.206 14 K C 1.890 178.481 176.600 -0.015 0.000 1.050 14 K CA 1.153 57.428 56.287 -0.021 0.000 0.935 14 K CB -0.134 32.347 32.500 -0.031 0.000 0.715 14 K HN 0.286 nan 8.250 nan 0.000 0.439 15 N N 1.023 119.715 118.700 -0.013 0.000 2.142 15 N HA -0.118 4.622 4.740 0.000 0.000 0.186 15 N C 1.885 177.392 175.510 -0.005 0.000 1.023 15 N CA 1.125 54.169 53.050 -0.009 0.000 0.852 15 N CB -0.162 38.320 38.487 -0.008 0.000 0.998 15 N HN 0.140 nan 8.380 nan 0.000 0.424 16 I N 1.441 122.008 120.570 -0.004 0.000 2.163 16 I HA -0.280 3.890 4.170 0.000 0.000 0.243 16 I C 2.716 178.833 176.117 -0.001 0.000 1.085 16 I CA 1.088 62.388 61.300 -0.001 0.000 1.347 16 I CB -0.255 37.745 38.000 0.000 0.000 1.044 16 I HN 0.164 nan 8.210 nan 0.000 0.408 17 Q N 1.433 121.232 119.800 -0.003 0.000 2.077 17 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 17 Q C 2.140 178.139 176.000 -0.001 0.000 0.989 17 Q CA 1.953 57.755 55.803 -0.002 0.000 0.853 17 Q CB -0.066 28.669 28.738 -0.005 0.000 0.907 17 Q HN 0.500 nan 8.270 nan 0.000 0.418 18 K N -0.243 120.155 120.400 -0.003 0.000 2.025 18 K HA -0.071 4.249 4.320 0.000 0.000 0.207 18 K C 2.312 178.912 176.600 0.001 0.000 1.049 18 K CA 1.261 57.547 56.287 -0.002 0.000 0.933 18 K CB -0.130 32.368 32.500 -0.004 0.000 0.714 18 K HN 0.213 nan 8.250 nan 0.000 0.438 19 I N 1.277 121.848 120.570 0.001 0.000 2.179 19 I HA -0.289 3.881 4.170 0.000 0.000 0.242 19 I C 2.548 178.667 176.117 0.005 0.000 1.088 19 I CA 1.639 62.941 61.300 0.003 0.000 1.357 19 I CB -0.727 37.274 38.000 0.002 0.000 1.051 19 I HN 0.322 nan 8.210 nan 0.000 0.409 20 T N -1.025 113.532 114.554 0.005 0.000 2.788 20 T HA -0.234 4.116 4.350 0.000 0.000 0.268 20 T C 1.841 176.545 174.700 0.007 0.000 1.044 20 T CA 1.417 63.521 62.100 0.007 0.000 1.139 20 T CB -0.274 68.598 68.868 0.006 0.000 0.867 20 T HN 0.104 nan 8.240 nan 0.000 0.454 21 K N 1.295 121.698 120.400 0.006 0.000 2.057 21 K HA 0.078 4.398 4.320 0.000 0.000 0.206 21 K C 2.690 179.295 176.600 0.008 0.000 1.050 21 K CA 1.365 57.657 56.287 0.007 0.000 0.935 21 K CB -0.855 31.648 32.500 0.005 0.000 0.715 21 K HN 0.330 nan 8.250 nan 0.000 0.439 22 S N -0.407 115.297 115.700 0.007 0.000 2.383 22 S HA -0.071 4.399 4.470 0.000 0.000 0.227 22 S C 1.892 176.498 174.600 0.010 0.000 1.026 22 S CA 1.267 59.471 58.200 0.008 0.000 0.981 22 S CB -0.162 63.041 63.200 0.005 0.000 0.818 22 S HN 0.335 nan 8.310 nan 0.000 0.472 23 M N 0.840 120.446 119.600 0.010 0.000 2.175 23 M HA -0.054 4.427 4.480 0.000 0.000 0.264 23 M C 2.396 178.704 176.300 0.013 0.000 1.063 23 M CA 1.228 56.535 55.300 0.011 0.000 1.119 23 M CB -0.294 32.312 32.600 0.011 0.000 1.377 23 M HN 0.233 nan 8.290 nan 0.000 0.415 24 K N 0.920 121.328 120.400 0.013 0.000 2.057 24 K HA -0.144 4.176 4.320 0.000 0.000 0.207 24 K C 1.734 178.348 176.600 0.023 0.000 1.049 24 K CA 1.524 57.820 56.287 0.016 0.000 0.931 24 K CB -0.109 32.399 32.500 0.014 0.000 0.714 24 K HN 0.358 nan 8.250 nan 0.000 0.440 25 M N 0.373 119.985 119.600 0.020 0.000 2.175 25 M HA -0.132 4.348 4.480 0.000 0.000 0.264 25 M C 2.191 178.505 176.300 0.024 0.000 1.063 25 M CA 0.961 56.275 55.300 0.023 0.000 1.119 25 M CB -0.021 32.589 32.600 0.017 0.000 1.377 25 M HN -0.089 nan 8.290 nan 0.000 0.415 26 V N 0.326 120.251 119.914 0.019 0.000 2.358 26 V HA -0.214 3.906 4.120 0.000 0.000 0.246 26 V C 2.603 178.712 176.094 0.025 0.000 1.047 26 V CA 1.981 64.291 62.300 0.017 0.000 1.035 26 V CB -1.150 30.681 31.823 0.012 0.000 0.658 26 V HN 0.501 nan 8.190 nan 0.000 0.452 27 A N -0.069 122.769 122.820 0.029 0.000 1.969 27 A HA -0.036 4.284 4.320 0.000 0.000 0.218 27 A C 2.400 180.033 177.584 0.082 0.000 1.169 27 A CA 1.812 53.873 52.037 0.040 0.000 0.635 27 A CB -0.638 18.376 19.000 0.024 0.000 0.810 27 A HN 0.550 nan 8.150 nan 0.000 0.445 28 A N -0.101 122.769 122.820 0.083 0.000 1.933 28 A HA 0.176 4.497 4.320 0.000 0.000 0.218 28 A C 2.460 180.111 177.584 0.112 0.000 1.175 28 A CA 1.976 54.093 52.037 0.134 0.000 0.628 28 A CB -0.862 18.195 19.000 0.094 0.000 0.814 28 A HN 0.978 nan 8.150 nan 0.000 0.444 29 A N -0.412 122.439 122.820 0.052 0.000 1.929 29 A HA -0.071 4.249 4.320 0.000 0.000 0.216 29 A C 2.104 179.685 177.584 -0.005 0.000 1.176 29 A CA 1.586 53.630 52.037 0.012 0.000 0.628 29 A CB -0.342 18.660 19.000 0.005 0.000 0.816 29 A HN 0.504 nan 8.150 nan 0.000 0.444 30 K N -1.546 118.864 120.400 0.017 0.000 2.097 30 K HA -0.148 4.172 4.320 0.000 0.000 0.205 30 K C 1.963 178.568 176.600 0.008 0.000 1.050 30 K CA 1.641 57.931 56.287 0.005 0.000 0.938 30 K CB -0.350 32.158 32.500 0.013 0.000 0.718 30 K HN 0.644 nan 8.250 nan 0.000 0.442 31 Y N 1.389 121.647 120.300 -0.070 0.000 2.200 31 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 31 Y C 2.083 177.919 175.900 -0.107 0.000 1.137 31 Y CA 1.049 59.086 58.100 -0.104 0.000 1.163 31 Y CB -0.562 37.853 38.460 -0.075 0.000 0.988 31 Y HN 0.008 nan 8.280 nan 0.000 0.518 32 A N 0.749 123.336 122.820 -0.388 0.000 1.908 32 A HA -0.253 4.067 4.320 0.000 0.000 0.218 32 A C 2.327 179.722 177.584 -0.314 0.000 1.181 32 A CA 2.129 53.907 52.037 -0.431 0.000 0.627 32 A CB -0.812 18.073 19.000 -0.192 0.000 0.818 32 A HN 0.510 nan 8.150 nan 0.000 0.445 33 R N -0.270 120.111 120.500 -0.199 0.000 2.075 33 R HA 0.014 4.354 4.340 0.000 0.000 0.232 33 R C 2.207 178.406 176.300 -0.169 0.000 1.126 33 R CA 1.741 57.754 56.100 -0.146 0.000 0.963 33 R CB -0.610 29.636 30.300 -0.091 0.000 0.858 33 R HN 0.406 nan 8.270 nan 0.000 0.435 34 A N 0.318 123.021 122.820 -0.195 0.000 1.898 34 A HA -0.152 4.168 4.320 0.000 0.000 0.216 34 A C 2.092 179.519 177.584 -0.262 0.000 1.181 34 A CA 1.542 53.462 52.037 -0.195 0.000 0.620 34 A CB -0.592 18.313 19.000 -0.158 0.000 0.819 34 A HN 0.539 nan 8.150 nan 0.000 0.442 35 E N -0.307 119.658 120.200 -0.392 0.000 2.106 35 E HA -0.187 4.163 4.350 0.000 0.000 0.192 35 E C 2.247 178.716 176.600 -0.218 0.000 0.984 35 E CA 0.858 57.030 56.400 -0.381 0.000 0.806 35 E CB -0.055 29.304 29.700 -0.567 0.000 0.750 35 E HN 0.589 nan 8.360 nan 0.000 0.458 36 R N 0.253 120.632 120.500 -0.202 0.000 2.075 36 R HA -0.099 4.242 4.340 0.000 0.000 0.232 36 R C 2.198 178.446 176.300 -0.087 0.000 1.126 36 R CA 1.503 57.531 56.100 -0.121 0.000 0.963 36 R CB -0.045 30.187 30.300 -0.112 0.000 0.858 36 R HN 0.202 nan 8.270 nan 0.000 0.435 37 E N 0.260 120.400 120.200 -0.100 0.000 2.285 37 E HA -0.131 4.220 4.350 0.000 0.000 0.194 37 E C 1.651 178.212 176.600 -0.066 0.000 0.997 37 E CA 0.342 56.701 56.400 -0.067 0.000 0.845 37 E CB 0.099 29.759 29.700 -0.067 0.000 0.782 37 E HN 0.095 nan 8.360 nan 0.000 0.491 38 L N 1.464 122.627 121.223 -0.101 0.000 2.217 38 L HA -0.113 4.227 4.340 0.000 0.000 0.211 38 L C 1.725 178.584 176.870 -0.018 0.000 1.107 38 L CA 1.605 56.390 54.840 -0.093 0.000 0.783 38 L CB -0.049 41.930 42.059 -0.133 0.000 0.919 38 L HN -0.113 nan 8.230 nan 0.000 0.442 39 K N 0.191 120.588 120.400 -0.005 0.000 1.991 39 K HA -0.113 4.208 4.320 0.000 0.000 0.212 39 K C -0.481 176.154 176.600 0.058 0.000 1.049 39 K CA 1.943 58.249 56.287 0.032 0.000 0.932 39 K CB -1.410 31.101 32.500 0.020 0.000 0.717 39 K HN 0.384 nan 8.250 nan 0.000 0.441 40 P HA -0.013 nan 4.420 nan 0.000 0.233 40 P C 0.656 178.041 177.300 0.142 0.000 1.167 40 P CA 1.018 64.168 63.100 0.084 0.000 0.770 40 P CB 0.235 31.965 31.700 0.051 0.000 0.837 41 A N 0.629 123.521 122.820 0.121 0.000 1.970 41 A HA -0.068 4.253 4.320 0.000 0.000 0.216 41 A C 2.400 180.128 177.584 0.240 0.000 1.170 41 A CA 0.768 52.910 52.037 0.176 0.000 0.645 41 A CB -0.796 18.197 19.000 -0.011 0.000 0.816 41 A HN 0.040 nan 8.150 nan 0.000 0.447 42 R N -1.024 119.583 120.500 0.178 0.000 2.073 42 R HA -0.048 4.292 4.340 0.000 0.000 0.229 42 R C 2.052 178.500 176.300 0.246 0.000 1.120 42 R CA 1.285 57.535 56.100 0.250 0.000 0.967 42 R CB -0.583 29.829 30.300 0.188 0.000 0.862 42 R HN 0.362 nan 8.270 nan 0.000 0.436 43 V N 0.317 120.347 119.914 0.193 0.000 2.515 43 V HA -0.250 3.870 4.120 0.000 0.000 0.250 43 V C 1.742 177.944 176.094 0.181 0.000 1.058 43 V CA 1.617 64.011 62.300 0.157 0.000 1.064 43 V CB -0.373 31.524 31.823 0.124 0.000 0.675 43 V HN 0.328 nan 8.190 nan 0.000 0.461 44 Y N 1.325 121.701 120.300 0.126 0.000 2.263 44 Y HA 0.047 4.598 4.550 0.000 0.000 0.292 44 Y C 2.257 178.251 175.900 0.157 0.000 1.130 44 Y CA 1.772 59.953 58.100 0.134 0.000 1.179 44 Y CB -0.683 37.876 38.460 0.165 0.000 0.998 44 Y HN 0.258 nan 8.280 nan 0.000 0.532 45 G N -0.472 108.509 108.800 0.301 0.000 2.418 45 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 45 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 45 G C 1.745 176.604 174.900 -0.069 0.000 1.158 45 G CA 1.285 46.511 45.100 0.210 0.000 0.771 45 G HN 0.333 nan 8.290 nan 0.000 0.545 46 V N 1.683 121.584 119.914 -0.021 0.000 2.252 46 V HA -0.154 3.966 4.120 0.000 0.000 0.255 46 V C 2.373 178.408 176.094 -0.098 0.000 1.071 46 V CA 1.608 63.871 62.300 -0.062 0.000 1.050 46 V CB -1.302 30.518 31.823 -0.005 0.000 0.654 46 V HN 0.491 nan 8.190 nan 0.000 0.448 68 I N 3.332 123.929 120.570 0.044 0.000 3.716 68 I HA 0.148 4.318 4.170 0.000 0.000 0.229 68 I C 1.201 177.358 176.117 0.066 0.000 1.022 68 I CA 0.706 62.037 61.300 0.051 0.000 1.503 68 I CB -0.378 37.650 38.000 0.047 0.000 1.378 68 I HN 0.591 nan 8.210 nan 0.000 0.449 69 I N -0.693 119.922 120.570 0.075 0.000 4.592 69 I HA 0.349 4.519 4.170 0.000 0.000 0.329 69 I C 0.157 176.323 176.117 0.081 0.000 1.309 69 I CA 0.514 61.858 61.300 0.072 0.000 1.243 69 I CB 0.699 38.745 38.000 0.077 0.000 1.241 69 I HN 0.511 nan 8.210 nan 0.000 0.434 70 G N 1.646 110.504 108.800 0.095 0.000 3.438 70 G HA2 0.014 3.974 3.960 0.000 0.000 0.684 70 G HA3 0.014 3.974 3.960 0.000 0.000 0.684 70 G C -1.084 173.883 174.900 0.112 0.000 1.192 70 G CA -0.517 44.644 45.100 0.102 0.000 1.013 70 G HN -0.021 nan 8.290 nan 0.000 0.530 71 V N 2.784 122.773 119.914 0.125 0.000 2.409 71 V HA 0.874 4.994 4.120 0.000 0.000 0.291 71 V C 0.721 176.880 176.094 0.109 0.000 1.020 71 V CA 0.576 62.944 62.300 0.113 0.000 0.848 71 V CB 1.043 32.931 31.823 0.109 0.000 0.990 71 V HN 1.759 nan 8.190 nan 0.000 0.430 72 S N 3.787 119.551 115.700 0.107 0.000 4.020 72 S HA 0.745 5.215 4.470 0.000 0.000 0.201 72 S C 0.122 174.795 174.600 0.121 0.000 1.194 72 S CA 0.357 58.620 58.200 0.105 0.000 1.383 72 S CB 1.504 64.829 63.200 0.209 0.000 1.745 72 S HN 1.419 nan 8.310 nan 0.000 0.739 73 S N -0.090 115.761 115.700 0.252 0.000 2.703 73 S HA 0.572 5.042 4.470 0.000 0.000 0.273 73 S C -1.115 173.576 174.600 0.152 0.000 1.178 73 S CA -0.209 58.110 58.200 0.198 0.000 0.838 73 S CB 0.614 63.911 63.200 0.162 0.000 1.178 73 S HN 0.358 nan 8.310 nan 0.000 0.494 74 D N 0.270 120.717 120.400 0.079 0.000 2.305 74 D HA 0.222 4.862 4.640 0.000 0.000 0.206 74 D C 0.608 176.897 176.300 -0.018 0.000 0.974 74 D CA 0.555 54.558 54.000 0.006 0.000 0.871 74 D CB 0.074 40.884 40.800 0.017 0.000 0.947 74 D HN 0.401 nan 8.370 nan 0.000 0.516 75 R N 0.224 120.762 120.500 0.065 0.000 2.407 75 R HA 0.545 4.885 4.340 0.000 0.000 0.303 75 R C 0.559 176.981 176.300 0.202 0.000 0.981 75 R CA -0.451 55.695 56.100 0.078 0.000 0.905 75 R CB 1.262 31.603 30.300 0.068 0.000 1.099 75 R HN 0.046 nan 8.270 nan 0.000 0.459 76 G N 1.922 110.790 108.800 0.113 0.000 2.666 76 G HA2 0.229 4.189 3.960 0.000 0.000 0.207 76 G HA3 0.229 4.189 3.960 0.000 0.000 0.207 76 G C 0.000 174.972 174.900 0.119 0.000 1.481 76 G CA -0.691 44.510 45.100 0.167 0.000 1.071 76 G HN 0.714 nan 8.290 nan 0.000 0.572 77 L N -1.371 119.903 121.223 0.085 0.000 3.678 77 L HA -0.221 4.119 4.340 0.000 0.000 0.425 77 L C 0.766 177.658 176.870 0.037 0.000 1.240 77 L CA 0.209 55.080 54.840 0.051 0.000 0.876 77 L CB -1.980 40.100 42.059 0.035 0.000 1.766 77 L HN 0.667 nan 8.230 nan 0.000 0.917 78 C N -3.277 116.044 119.300 0.035 0.000 3.245 78 C HA 0.705 5.165 4.460 0.000 0.000 0.254 78 C C 1.608 176.593 174.990 -0.008 0.000 1.931 78 C CA -0.283 58.726 59.018 -0.016 0.000 1.726 78 C CB -0.396 27.295 27.740 -0.081 0.000 3.348 78 C HN 1.216 nan 8.230 nan 0.000 0.458 79 G N 1.788 110.609 108.800 0.035 0.000 2.531 79 G HA2 0.118 4.079 3.960 0.000 0.000 0.274 79 G HA3 0.118 4.079 3.960 0.000 0.000 0.274 79 G C 0.508 175.452 174.900 0.073 0.000 1.159 79 G CA 0.277 45.414 45.100 0.061 0.000 0.969 79 G HN 1.920 nan 8.290 nan 0.000 0.554 80 A N -0.083 122.810 122.820 0.122 0.000 3.258 80 A HA 0.653 4.974 4.320 0.000 0.000 0.275 80 A C 1.588 179.262 177.584 0.150 0.000 1.452 80 A CA 0.299 52.413 52.037 0.129 0.000 1.120 80 A CB -0.381 18.686 19.000 0.113 0.000 1.107 80 A HN 0.578 nan 8.150 nan 0.000 0.651 81 I N -0.358 120.191 120.570 -0.034 0.000 2.385 81 I HA -0.050 4.120 4.170 0.000 0.000 0.244 81 I C 2.026 178.026 176.117 -0.195 0.000 1.089 81 I CA 1.210 62.369 61.300 -0.235 0.000 1.410 81 I CB -0.917 36.780 38.000 -0.504 0.000 1.117 81 I HN 0.549 nan 8.210 nan 0.000 0.429 82 H N 0.567 119.648 119.070 0.018 0.000 2.372 82 H HA 0.000 4.556 4.556 0.000 0.000 0.301 82 H C 2.452 177.800 175.328 0.033 0.000 1.065 82 H CA 1.691 57.752 56.048 0.023 0.000 1.364 82 H CB -0.282 29.490 29.762 0.016 0.000 1.406 82 H HN 0.310 nan 8.280 nan 0.000 0.521 83 S N 0.624 116.416 115.700 0.153 0.000 2.382 83 S HA -0.113 4.358 4.470 0.000 0.000 0.228 83 S C 2.311 176.956 174.600 0.075 0.000 1.027 83 S CA 1.255 59.514 58.200 0.099 0.000 0.991 83 S CB -0.376 62.873 63.200 0.081 0.000 0.823 83 S HN 0.191 nan 8.310 nan 0.000 0.469 84 S N 1.726 117.473 115.700 0.077 0.000 2.383 84 S HA -0.035 4.435 4.470 0.000 0.000 0.227 84 S C 2.062 176.695 174.600 0.055 0.000 1.026 84 S CA 1.243 59.482 58.200 0.066 0.000 0.981 84 S CB -0.560 62.699 63.200 0.099 0.000 0.818 84 S HN 0.737 nan 8.310 nan 0.000 0.472 85 V N -0.917 119.035 119.914 0.064 0.000 3.306 85 V HA 0.449 4.569 4.120 0.000 0.000 0.264 85 V C 0.819 176.952 176.094 0.065 0.000 1.149 85 V CA 0.367 62.704 62.300 0.062 0.000 1.143 85 V CB -1.130 30.737 31.823 0.072 0.000 0.767 85 V HN 0.385 nan 8.190 nan 0.000 0.476 106 I N 1.950 122.523 120.570 0.005 0.000 3.861 106 I HA 0.655 4.825 4.170 0.000 0.000 0.267 106 I C 0.887 177.015 176.117 0.019 0.000 0.933 106 I CA -0.283 61.014 61.300 -0.006 0.000 2.302 106 I CB 0.328 38.369 38.000 0.068 0.000 1.574 106 I HN 0.559 nan 8.210 nan 0.000 0.472 107 G N 2.392 111.245 108.800 0.089 0.000 3.396 107 G HA2 -0.079 3.881 3.960 0.000 0.000 0.682 107 G HA3 -0.079 3.881 3.960 0.000 0.000 0.682 107 G C -0.874 174.130 174.900 0.174 0.000 0.924 107 G CA -0.132 45.032 45.100 0.107 0.000 0.770 107 G HN 0.402 nan 8.290 nan 0.000 0.484 108 V N 3.985 124.018 119.914 0.200 0.000 2.334 108 V HA 0.880 5.000 4.120 0.000 0.000 0.267 108 V C 0.782 176.963 176.094 0.145 0.000 1.040 108 V CA 1.523 63.960 62.300 0.229 0.000 0.866 108 V CB 0.623 32.529 31.823 0.137 0.000 1.019 108 V HN 2.724 nan 8.190 nan 0.000 0.468 109 G N 4.574 113.458 108.800 0.140 0.000 2.801 109 G HA2 -0.083 3.877 3.960 0.000 0.000 0.648 109 G HA3 -0.083 3.877 3.960 0.000 0.000 0.648 109 G C -0.262 174.669 174.900 0.051 0.000 1.415 109 G CA -0.062 45.095 45.100 0.095 0.000 0.887 109 G HN 0.796 nan 8.290 nan 0.000 0.627 110 D N 0.379 120.789 120.400 0.017 0.000 2.264 110 D HA -0.011 4.629 4.640 0.000 0.000 0.208 110 D C 2.234 178.497 176.300 -0.062 0.000 0.966 110 D CA 1.130 55.120 54.000 -0.017 0.000 0.864 110 D CB 0.223 41.012 40.800 -0.019 0.000 0.933 110 D HN 0.336 nan 8.370 nan 0.000 0.499 111 K N -0.058 120.265 120.400 -0.128 0.000 2.148 111 K HA 0.015 4.336 4.320 0.000 0.000 0.204 111 K C 1.787 178.333 176.600 -0.090 0.000 1.050 111 K CA 0.414 56.571 56.287 -0.217 0.000 0.942 111 K CB -0.069 32.039 32.500 -0.652 0.000 0.724 111 K HN 0.191 nan 8.250 nan 0.000 0.446 112 I N 1.155 121.715 120.570 -0.016 0.000 2.179 112 I HA -0.291 3.879 4.170 0.000 0.000 0.242 112 I C 2.118 178.240 176.117 0.008 0.000 1.088 112 I CA 1.657 62.973 61.300 0.026 0.000 1.357 112 I CB -0.882 37.154 38.000 0.060 0.000 1.051 112 I HN 0.270 nan 8.210 nan 0.000 0.409 113 R N 1.270 121.766 120.500 -0.006 0.000 2.161 113 R HA -0.015 4.325 4.340 0.000 0.000 0.213 113 R C 2.221 178.509 176.300 -0.019 0.000 1.055 113 R CA 1.277 57.369 56.100 -0.013 0.000 0.996 113 R CB -0.784 29.502 30.300 -0.023 0.000 0.901 113 R HN 0.340 nan 8.270 nan 0.000 0.456 114 S N 0.241 115.924 115.700 -0.028 0.000 2.428 114 S HA -0.018 4.452 4.470 0.000 0.000 0.230 114 S C 1.762 176.348 174.600 -0.023 0.000 1.014 114 S CA 0.596 58.778 58.200 -0.030 0.000 0.957 114 S CB -0.099 63.075 63.200 -0.043 0.000 0.784 114 S HN 0.230 nan 8.310 nan 0.000 0.499 115 I N 0.362 120.920 120.570 -0.020 0.000 2.585 115 I HA 0.309 4.479 4.170 0.000 0.000 0.254 115 I C 0.769 176.887 176.117 0.002 0.000 1.129 115 I CA 0.498 61.793 61.300 -0.007 0.000 1.455 115 I CB -0.183 37.818 38.000 0.002 0.000 1.111 115 I HN 0.222 nan 8.210 nan 0.000 0.433 128 F N 2.184 122.133 119.950 -0.002 0.000 2.540 128 F HA 0.690 5.217 4.527 0.000 0.000 0.317 128 F C 0.383 176.181 175.800 -0.004 0.000 1.104 128 F CA -0.969 57.029 58.000 -0.003 0.000 0.913 128 F CB 2.124 41.122 39.000 -0.004 0.000 1.170 128 F HN 0.224 nan 8.300 nan 0.000 0.450 129 K N 0.373 120.877 120.400 0.173 0.000 2.303 129 K HA 0.462 4.782 4.320 0.000 0.000 0.233 129 K C -0.426 176.227 176.600 0.089 0.000 1.046 129 K CA -0.655 55.688 56.287 0.094 0.000 0.895 129 K CB 1.170 33.699 32.500 0.049 0.000 1.220 129 K HN 0.600 nan 8.250 nan 0.000 0.470 130 E N -0.342 119.890 120.200 0.053 0.000 2.416 130 E HA -0.153 4.197 4.350 0.000 0.000 0.249 130 E C -1.388 175.232 176.600 0.033 0.000 1.124 130 E CA 0.633 57.056 56.400 0.038 0.000 0.732 130 E CB -1.213 28.509 29.700 0.036 0.000 1.286 130 E HN 0.314 nan 8.360 nan 0.000 0.394 131 V N -3.233 116.704 119.914 0.038 0.000 2.628 131 V HA 0.957 5.078 4.120 0.000 0.000 0.306 131 V C 1.391 177.500 176.094 0.026 0.000 1.045 131 V CA 0.267 62.581 62.300 0.025 0.000 0.905 131 V CB 1.767 33.607 31.823 0.028 0.000 0.997 131 V HN 0.601 nan 8.190 nan 0.000 0.436 132 G N 3.764 112.570 108.800 0.009 0.000 2.397 132 G HA2 -0.222 3.738 3.960 0.000 0.000 0.211 132 G HA3 -0.222 3.738 3.960 0.000 0.000 0.211 132 G C 1.084 175.986 174.900 0.002 0.000 1.077 132 G CA 0.340 45.444 45.100 0.007 0.000 0.649 132 G HN 0.706 nan 8.290 nan 0.000 0.511 133 R N 0.485 120.989 120.500 0.008 0.000 2.073 133 R HA 0.053 4.394 4.340 0.000 0.000 0.234 133 R C 0.980 177.280 176.300 -0.001 0.000 1.134 133 R CA 1.056 57.160 56.100 0.005 0.000 0.952 133 R CB -0.296 30.009 30.300 0.008 0.000 0.850 133 R HN 0.346 nan 8.270 nan 0.000 0.433 134 R N 1.279 121.777 120.500 -0.003 0.000 2.407 134 R HA 0.349 4.689 4.340 0.000 0.000 0.303 134 R C -2.258 174.034 176.300 -0.012 0.000 0.981 134 R CA -2.492 53.603 56.100 -0.007 0.000 0.905 134 R CB 0.346 30.644 30.300 -0.004 0.000 1.099 134 R HN -0.014 nan 8.270 nan 0.000 0.459 135 P HA 0.050 nan 4.420 nan 0.000 0.266 135 P C -2.188 175.104 177.300 -0.015 0.000 1.195 135 P CA -0.690 62.394 63.100 -0.025 0.000 0.768 135 P CB -0.049 31.634 31.700 -0.028 0.000 0.838 136 P HA 0.107 nan 4.420 nan 0.000 0.272 136 P C -0.631 176.713 177.300 0.073 0.000 1.223 136 P CA 0.203 63.300 63.100 -0.005 0.000 0.784 136 P CB 0.624 32.293 31.700 -0.052 0.000 0.923 137 T N 0.811 115.428 114.554 0.105 0.000 2.888 137 T HA 0.254 4.604 4.350 0.000 0.000 0.288 137 T C 0.538 175.353 174.700 0.192 0.000 1.063 137 T CA -0.217 61.983 62.100 0.166 0.000 1.010 137 T CB 0.833 69.739 68.868 0.063 0.000 1.214 137 T HN 0.233 nan 8.240 nan 0.000 0.533 138 F N 1.254 121.119 119.950 -0.143 0.000 2.293 138 F HA 0.131 4.658 4.527 0.000 0.000 0.300 138 F C 2.223 177.939 175.800 -0.140 0.000 1.086 138 F CA 1.631 59.441 58.000 -0.316 0.000 1.375 138 F CB -0.486 38.156 39.000 -0.597 0.000 1.045 138 F HN 0.713 nan 8.300 nan 0.000 0.516 139 G N -0.315 108.499 108.800 0.023 0.000 2.422 139 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 139 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 139 G C 1.420 176.257 174.900 -0.106 0.000 1.146 139 G CA 1.000 46.087 45.100 -0.022 0.000 0.769 139 G HN 0.271 nan 8.290 nan 0.000 0.547 140 D N 1.083 121.419 120.400 -0.106 0.000 2.117 140 D HA -0.062 4.578 4.640 0.000 0.000 0.197 140 D C 2.840 178.986 176.300 -0.257 0.000 0.987 140 D CA 1.256 55.160 54.000 -0.160 0.000 0.829 140 D CB -0.373 40.361 40.800 -0.109 0.000 0.961 140 D HN 0.304 nan 8.370 nan 0.000 0.460 141 A N 0.593 123.241 122.820 -0.286 0.000 1.902 141 A HA -0.142 4.179 4.320 0.000 0.000 0.217 141 A C 2.481 179.825 177.584 -0.401 0.000 1.181 141 A CA 1.733 53.544 52.037 -0.378 0.000 0.623 141 A CB -0.510 18.185 19.000 -0.510 0.000 0.818 141 A HN 0.136 nan 8.150 nan 0.000 0.443 142 S N -0.450 115.003 115.700 -0.412 0.000 2.356 142 S HA -0.138 4.332 4.470 0.000 0.000 0.223 142 S C 1.930 176.435 174.600 -0.159 0.000 1.032 142 S CA 1.403 59.456 58.200 -0.246 0.000 1.005 142 S CB -0.526 62.599 63.200 -0.126 0.000 0.867 142 S HN 0.342 nan 8.310 nan 0.000 0.449 143 V N 2.244 122.057 119.914 -0.169 0.000 2.282 143 V HA -0.235 3.885 4.120 0.000 0.000 0.249 143 V C 2.060 178.040 176.094 -0.190 0.000 1.057 143 V CA 1.842 64.055 62.300 -0.144 0.000 1.032 143 V CB -0.698 31.027 31.823 -0.163 0.000 0.645 143 V HN 0.451 nan 8.190 nan 0.000 0.447 144 I N 0.268 120.598 120.570 -0.400 0.000 2.179 144 I HA -0.246 3.925 4.170 0.000 0.000 0.242 144 I C 2.622 178.696 176.117 -0.072 0.000 1.088 144 I CA 1.626 62.685 61.300 -0.401 0.000 1.357 144 I CB -0.619 37.087 38.000 -0.489 0.000 1.051 144 I HN 0.292 nan 8.210 nan 0.000 0.409 145 A N 0.598 123.354 122.820 -0.107 0.000 1.969 145 A HA -0.102 4.218 4.320 0.000 0.000 0.218 145 A C 2.301 179.885 177.584 -0.000 0.000 1.169 145 A CA 1.242 53.249 52.037 -0.049 0.000 0.635 145 A CB -0.693 18.252 19.000 -0.091 0.000 0.810 145 A HN 0.383 nan 8.150 nan 0.000 0.445 146 L N -1.147 120.076 121.223 0.001 0.000 2.109 146 L HA -0.121 4.220 4.340 0.000 0.000 0.207 146 L C 2.528 179.435 176.870 0.062 0.000 1.086 146 L CA 1.462 56.320 54.840 0.030 0.000 0.760 146 L CB -0.307 41.767 42.059 0.025 0.000 0.910 146 L HN 0.366 nan 8.230 nan 0.000 0.437 147 E N 0.123 120.388 120.200 0.108 0.000 2.338 147 E HA -0.112 4.238 4.350 0.000 0.000 0.197 147 E C 0.733 177.399 176.600 0.110 0.000 1.007 147 E CA 0.338 56.827 56.400 0.149 0.000 0.849 147 E CB 0.043 29.936 29.700 0.322 0.000 0.774 147 E HN 0.136 nan 8.360 nan 0.000 0.506 160 I N 0.676 121.326 120.570 0.133 0.000 2.571 160 I HA 0.579 4.749 4.170 0.000 0.000 0.289 160 I C -1.868 174.409 176.117 0.267 0.000 1.115 160 I CA -1.171 60.236 61.300 0.179 0.000 1.045 160 I CB 1.293 39.394 38.000 0.168 0.000 1.238 160 I HN 0.758 nan 8.210 nan 0.000 0.424 161 I N 9.018 129.719 120.570 0.219 0.000 2.330 161 I HA 0.391 4.561 4.170 0.000 0.000 0.286 161 I C -0.753 175.514 176.117 0.250 0.000 1.025 161 I CA -0.465 60.939 61.300 0.173 0.000 1.197 161 I CB 0.497 38.553 38.000 0.094 0.000 1.358 161 I HN 0.423 nan 8.210 nan 0.000 0.467 162 F N 4.230 124.210 119.950 0.051 0.000 2.643 162 F HA 0.582 5.109 4.527 0.000 0.000 0.314 162 F C -0.918 174.910 175.800 0.047 0.000 1.096 162 F CA -1.203 56.818 58.000 0.035 0.000 0.953 162 F CB 1.135 40.150 39.000 0.025 0.000 1.345 162 F HN 0.112 nan 8.300 nan 0.000 0.468 163 N N 2.317 121.064 118.700 0.079 0.000 2.420 163 N HA 0.226 4.967 4.740 0.000 0.000 0.249 163 N C -1.001 174.577 175.510 0.113 0.000 1.033 163 N CA -0.394 52.667 53.050 0.018 0.000 0.944 163 N CB 1.546 40.020 38.487 -0.022 0.000 1.113 163 N HN 0.651 nan 8.380 nan 0.000 0.502 164 R N 2.430 122.919 120.500 -0.017 0.000 2.308 164 R HA 0.180 4.521 4.340 0.000 0.000 0.305 164 R C -0.539 175.887 176.300 0.211 0.000 1.053 164 R CA -0.498 55.688 56.100 0.143 0.000 0.957 164 R CB 0.388 30.703 30.300 0.025 0.000 1.022 164 R HN 0.319 nan 8.270 nan 0.000 0.461 165 F N 4.869 124.878 119.950 0.098 0.000 2.456 165 F HA 0.200 4.727 4.527 0.000 0.000 0.358 165 F C 0.542 176.393 175.800 0.085 0.000 1.095 165 F CA 0.099 58.152 58.000 0.088 0.000 1.216 165 F CB 0.760 39.798 39.000 0.065 0.000 1.125 165 F HN 0.586 nan 8.300 nan 0.000 0.549 166 R N 2.555 122.618 120.500 -0.728 0.000 2.196 166 R HA 0.274 4.615 4.340 0.000 0.000 0.186 166 R C -0.050 175.716 176.300 -0.890 0.000 1.163 166 R CA 0.769 56.526 56.100 -0.573 0.000 1.146 166 R CB -0.347 29.779 30.300 -0.290 0.000 1.113 166 R HN 0.657 nan 8.270 nan 0.000 0.513 167 S N -0.586 114.555 115.700 -0.932 0.000 2.752 167 S HA 0.177 4.647 4.470 0.000 0.000 0.284 167 S C 1.132 175.534 174.600 -0.331 0.000 1.189 167 S CA -0.276 57.576 58.200 -0.580 0.000 0.835 167 S CB 1.020 64.084 63.200 -0.227 0.000 1.192 167 S HN -0.044 nan 8.310 nan 0.000 0.506 168 V N -0.626 119.259 119.914 -0.048 0.000 2.469 168 V HA -0.069 4.051 4.120 0.000 0.000 0.251 168 V C 1.808 177.874 176.094 -0.047 0.000 1.064 168 V CA 1.856 64.117 62.300 -0.065 0.000 1.066 168 V CB -1.416 30.359 31.823 -0.081 0.000 0.667 168 V HN 0.728 nan 8.190 nan 0.000 0.461 169 I N -0.144 120.396 120.570 -0.051 0.000 2.927 169 I HA 0.149 4.319 4.170 0.000 0.000 0.268 169 I C 1.429 177.523 176.117 -0.039 0.000 1.153 169 I CA 1.006 62.286 61.300 -0.033 0.000 1.459 169 I CB 0.020 37.991 38.000 -0.049 0.000 1.149 169 I HN 0.222 nan 8.210 nan 0.000 0.443 170 S N 0.586 116.227 115.700 -0.099 0.000 2.462 170 S HA 0.595 5.065 4.470 0.000 0.000 0.294 170 S C -0.988 173.562 174.600 -0.083 0.000 1.144 170 S CA -0.420 57.687 58.200 -0.156 0.000 1.088 170 S CB 0.313 63.409 63.200 -0.175 0.000 1.009 170 S HN 0.233 nan 8.310 nan 0.000 0.484 171 Y N 1.378 121.607 120.300 -0.117 0.000 2.581 171 Y HA 0.730 5.280 4.550 0.000 0.000 0.337 171 Y C -1.008 174.842 175.900 -0.083 0.000 1.108 171 Y CA -1.143 56.903 58.100 -0.089 0.000 1.033 171 Y CB 1.093 39.539 38.460 -0.023 0.000 1.318 171 Y HN 0.559 nan 8.280 nan 0.000 0.459 172 K N 1.313 121.749 120.400 0.060 0.000 2.469 172 K HA 0.612 4.932 4.320 0.000 0.000 0.254 172 K C -0.884 175.691 176.600 -0.042 0.000 0.939 172 K CA -0.674 55.589 56.287 -0.039 0.000 0.812 172 K CB 2.549 34.998 32.500 -0.085 0.000 1.301 172 K HN 0.988 nan 8.250 nan 0.000 0.433 207 Y N 2.318 122.656 120.300 0.063 0.000 2.242 207 Y HA -0.084 4.466 4.550 0.000 0.000 0.291 207 Y C 2.149 178.125 175.900 0.127 0.000 1.137 207 Y CA 2.229 60.393 58.100 0.108 0.000 1.181 207 Y CB -0.021 38.495 38.460 0.094 0.000 0.989 207 Y HN 0.370 nan 8.280 nan 0.000 0.527 208 S N -0.492 115.262 115.700 0.090 0.000 2.447 208 S HA -0.165 4.306 4.470 0.000 0.000 0.233 208 S C 1.912 176.497 174.600 -0.025 0.000 1.006 208 S CA 1.044 59.247 58.200 0.004 0.000 0.957 208 S CB -0.868 62.352 63.200 0.035 0.000 0.773 208 S HN 0.442 nan 8.310 nan 0.000 0.507 209 L N 2.100 123.315 121.223 -0.013 0.000 2.046 209 L HA 0.171 4.511 4.340 0.000 0.000 0.208 209 L C 2.609 179.435 176.870 -0.075 0.000 1.077 209 L CA 1.771 56.596 54.840 -0.025 0.000 0.747 209 L CB -1.124 40.932 42.059 -0.005 0.000 0.896 209 L HN 0.333 nan 8.230 nan 0.000 0.432 210 A N -0.789 121.952 122.820 -0.131 0.000 2.014 210 A HA -0.181 4.139 4.320 0.000 0.000 0.218 210 A C 2.042 179.484 177.584 -0.236 0.000 1.163 210 A CA 1.747 53.613 52.037 -0.285 0.000 0.652 210 A CB -0.921 17.851 19.000 -0.380 0.000 0.808 210 A HN 0.691 nan 8.150 nan 0.000 0.449 211 N N -0.531 118.139 118.700 -0.051 0.000 2.142 211 N HA -0.097 4.643 4.740 0.000 0.000 0.186 211 N C 1.460 177.069 175.510 0.165 0.000 1.023 211 N CA 1.274 54.433 53.050 0.181 0.000 0.852 211 N CB -0.220 38.291 38.487 0.041 0.000 0.998 211 N HN 0.385 nan 8.380 nan 0.000 0.424 212 I N 1.057 121.650 120.570 0.037 0.000 2.252 212 I HA -0.188 3.982 4.170 0.000 0.000 0.245 212 I C 1.863 177.981 176.117 0.000 0.000 1.102 212 I CA 1.010 62.320 61.300 0.017 0.000 1.385 212 I CB -0.093 37.899 38.000 -0.014 0.000 1.064 212 I HN 0.146 nan 8.210 nan 0.000 0.414 213 I N -1.150 119.398 120.570 -0.037 0.000 2.226 213 I HA -0.336 3.834 4.170 0.000 0.000 0.245 213 I C 2.427 178.497 176.117 -0.078 0.000 1.100 213 I CA 1.388 62.639 61.300 -0.083 0.000 1.374 213 I CB -0.542 37.382 38.000 -0.125 0.000 1.057 213 I HN 0.220 nan 8.210 nan 0.000 0.413 214 Y N 0.699 120.904 120.300 -0.159 0.000 2.145 214 Y HA -0.356 4.194 4.550 0.000 0.000 0.286 214 Y C 2.570 178.448 175.900 -0.037 0.000 1.145 214 Y CA 1.548 59.591 58.100 -0.095 0.000 1.148 214 Y CB -0.755 37.729 38.460 0.040 0.000 0.981 214 Y HN 0.194 nan 8.280 nan 0.000 0.507 215 Y N 0.847 121.045 120.300 -0.169 0.000 2.114 215 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 215 Y C 2.900 178.485 175.900 -0.525 0.000 1.165 215 Y CA 2.528 60.451 58.100 -0.295 0.000 1.148 215 Y CB -0.853 37.513 38.460 -0.157 0.000 0.972 215 Y HN 0.283 nan 8.280 nan 0.000 0.504 216 S N -0.482 114.878 115.700 -0.566 0.000 2.399 216 S HA -0.186 4.284 4.470 0.000 0.000 0.231 216 S C 1.877 176.157 174.600 -0.532 0.000 1.022 216 S CA 1.432 59.024 58.200 -1.014 0.000 0.983 216 S CB -0.870 61.905 63.200 -0.708 0.000 0.803 216 S HN 0.357 nan 8.310 nan 0.000 0.480 217 L N 1.619 122.612 121.223 -0.384 0.000 2.027 217 L HA 0.128 4.468 4.340 0.000 0.000 0.206 217 L C 2.708 179.386 176.870 -0.319 0.000 1.074 217 L CA 1.628 56.302 54.840 -0.277 0.000 0.745 217 L CB -0.660 41.267 42.059 -0.220 0.000 0.898 217 L HN 0.216 nan 8.230 nan 0.000 0.433 218 K N -0.458 119.646 120.400 -0.493 0.000 2.148 218 K HA -0.100 4.221 4.320 0.000 0.000 0.204 218 K C 1.939 178.336 176.600 -0.338 0.000 1.050 218 K CA 0.785 56.801 56.287 -0.451 0.000 0.942 218 K CB -0.007 32.123 32.500 -0.617 0.000 0.724 218 K HN 0.365 nan 8.250 nan 0.000 0.446 219 E N 0.394 120.369 120.200 -0.375 0.000 2.072 219 E HA -0.098 4.252 4.350 0.000 0.000 0.190 219 E C 2.048 178.635 176.600 -0.021 0.000 0.982 219 E CA 0.650 56.952 56.400 -0.163 0.000 0.803 219 E CB -0.236 29.409 29.700 -0.092 0.000 0.755 219 E HN 0.109 nan 8.360 nan 0.000 0.453 220 S N 0.716 116.399 115.700 -0.029 0.000 2.359 220 S HA -0.160 4.310 4.470 0.000 0.000 0.224 220 S C 2.239 176.797 174.600 -0.071 0.000 1.035 220 S CA 2.440 60.642 58.200 0.004 0.000 1.018 220 S CB -0.396 62.809 63.200 0.007 0.000 0.876 220 S HN 0.466 nan 8.310 nan 0.000 0.448 221 T N -1.224 113.270 114.554 -0.100 0.000 2.867 221 T HA -0.054 4.296 4.350 0.000 0.000 0.268 221 T C 1.875 176.510 174.700 -0.108 0.000 1.057 221 T CA 1.759 63.799 62.100 -0.100 0.000 1.136 221 T CB -1.294 67.516 68.868 -0.096 0.000 0.874 221 T HN 0.417 nan 8.240 nan 0.000 0.466 222 T N 2.260 116.723 114.554 -0.150 0.000 2.746 222 T HA -0.082 4.268 4.350 0.000 0.000 0.267 222 T C 2.409 177.012 174.700 -0.162 0.000 1.039 222 T CA 1.568 63.522 62.100 -0.243 0.000 1.142 222 T CB -0.573 68.004 68.868 -0.485 0.000 0.866 222 T HN 0.473 nan 8.240 nan 0.000 0.444 223 S N 0.925 116.617 115.700 -0.014 0.000 2.368 223 S HA -0.094 4.376 4.470 0.000 0.000 0.224 223 S C 2.070 176.555 174.600 -0.191 0.000 1.029 223 S CA 0.933 59.154 58.200 0.036 0.000 0.988 223 S CB -0.266 62.909 63.200 -0.042 0.000 0.838 223 S HN 0.581 nan 8.310 nan 0.000 0.462 224 E N 0.771 120.850 120.200 -0.201 0.000 2.072 224 E HA -0.177 4.173 4.350 0.000 0.000 0.191 224 E C 1.980 178.500 176.600 -0.133 0.000 0.985 224 E CA 0.864 57.135 56.400 -0.215 0.000 0.801 224 E CB 0.004 29.603 29.700 -0.170 0.000 0.750 224 E HN 0.318 nan 8.360 nan 0.000 0.452 225 Q N 0.198 119.950 119.800 -0.081 0.000 2.119 225 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 225 Q C 2.323 178.285 176.000 -0.063 0.000 0.972 225 Q CA 1.174 56.959 55.803 -0.030 0.000 0.847 225 Q CB -0.157 28.602 28.738 0.035 0.000 0.903 225 Q HN 0.181 nan 8.270 nan 0.000 0.433 226 S N 1.188 116.800 115.700 -0.147 0.000 2.355 226 S HA -0.093 4.377 4.470 0.000 0.000 0.222 226 S C 2.034 176.561 174.600 -0.121 0.000 1.031 226 S CA 1.066 59.101 58.200 -0.275 0.000 0.993 226 S CB -0.237 62.825 63.200 -0.230 0.000 0.859 226 S HN 0.504 nan 8.310 nan 0.000 0.453 227 A N 1.755 124.523 122.820 -0.086 0.000 1.930 227 A HA -0.087 4.233 4.320 0.000 0.000 0.217 227 A C 2.086 179.649 177.584 -0.034 0.000 1.175 227 A CA 1.667 53.681 52.037 -0.037 0.000 0.627 227 A CB -0.503 18.414 19.000 -0.138 0.000 0.815 227 A HN 0.429 nan 8.150 nan 0.000 0.443 228 R N -0.819 119.649 120.500 -0.053 0.000 2.066 228 R HA -0.074 4.266 4.340 0.000 0.000 0.232 228 R C 2.261 178.553 176.300 -0.014 0.000 1.131 228 R CA 1.721 57.806 56.100 -0.025 0.000 0.955 228 R CB -0.377 29.910 30.300 -0.021 0.000 0.851 228 R HN 0.561 nan 8.270 nan 0.000 0.432 229 M N 0.202 119.788 119.600 -0.023 0.000 2.082 229 M HA -0.207 4.273 4.480 0.000 0.000 0.258 229 M C 1.476 177.767 176.300 -0.014 0.000 1.069 229 M CA 2.349 57.640 55.300 -0.015 0.000 1.102 229 M CB -0.193 32.390 32.600 -0.029 0.000 1.336 229 M HN 0.249 nan 8.290 nan 0.000 0.404 230 T N 0.943 115.483 114.554 -0.023 0.000 2.643 230 T HA -0.086 4.264 4.350 0.000 0.000 0.264 230 T C 1.816 176.518 174.700 0.004 0.000 1.045 230 T CA 1.743 63.837 62.100 -0.008 0.000 1.155 230 T CB -0.624 68.245 68.868 0.001 0.000 0.863 230 T HN 0.613 nan 8.240 nan 0.000 0.420 231 A N 1.644 124.470 122.820 0.009 0.000 1.933 231 A HA -0.078 4.243 4.320 0.000 0.000 0.218 231 A C 2.275 179.866 177.584 0.011 0.000 1.175 231 A CA 1.441 53.486 52.037 0.015 0.000 0.628 231 A CB -0.564 18.448 19.000 0.020 0.000 0.814 231 A HN 0.303 nan 8.150 nan 0.000 0.444 232 M N -0.483 119.122 119.600 0.009 0.000 2.254 232 M HA -0.064 4.416 4.480 0.000 0.000 0.265 232 M C 1.687 177.992 176.300 0.008 0.000 1.066 232 M CA 1.579 56.884 55.300 0.009 0.000 1.123 232 M CB -1.473 31.133 32.600 0.009 0.000 1.388 232 M HN 0.545 nan 8.290 nan 0.000 0.425 233 D N 0.861 121.265 120.400 0.007 0.000 2.104 233 D HA -0.174 4.467 4.640 0.000 0.000 0.194 233 D C 1.644 177.947 176.300 0.006 0.000 0.994 233 D CA 1.386 55.390 54.000 0.007 0.000 0.830 233 D CB -0.002 40.802 40.800 0.006 0.000 0.959 233 D HN 0.225 nan 8.370 nan 0.000 0.452 234 N N -0.023 118.680 118.700 0.006 0.000 2.188 234 N HA -0.080 4.660 4.740 0.000 0.000 0.184 234 N C 1.707 177.221 175.510 0.006 0.000 1.018 234 N CA 1.210 54.263 53.050 0.006 0.000 0.858 234 N CB -0.435 38.056 38.487 0.006 0.000 0.989 234 N HN 0.288 nan 8.380 nan 0.000 0.426 235 A N 0.371 123.196 122.820 0.008 0.000 1.902 235 A HA -0.104 4.216 4.320 0.000 0.000 0.217 235 A C 2.482 180.070 177.584 0.006 0.000 1.181 235 A CA 1.794 53.835 52.037 0.008 0.000 0.623 235 A CB -0.878 18.127 19.000 0.010 0.000 0.818 235 A HN 0.292 nan 8.150 nan 0.000 0.443 236 S N -0.759 114.944 115.700 0.006 0.000 2.399 236 S HA -0.147 4.323 4.470 0.000 0.000 0.231 236 S C 1.995 176.597 174.600 0.004 0.000 1.022 236 S CA 1.725 59.928 58.200 0.004 0.000 0.983 236 S CB -0.277 62.926 63.200 0.005 0.000 0.803 236 S HN 0.604 nan 8.310 nan 0.000 0.480 237 K N 0.785 121.188 120.400 0.004 0.000 2.062 237 K HA 0.030 4.351 4.320 0.000 0.000 0.205 237 K C 1.902 178.504 176.600 0.003 0.000 1.051 237 K CA 1.295 57.584 56.287 0.004 0.000 0.941 237 K CB -0.191 32.311 32.500 0.004 0.000 0.719 237 K HN 0.276 nan 8.250 nan 0.000 0.440 238 N N 1.120 119.823 118.700 0.004 0.000 2.166 238 N HA -0.132 4.609 4.740 0.000 0.000 0.186 238 N C 1.681 177.193 175.510 0.004 0.000 1.019 238 N CA 1.292 54.344 53.050 0.004 0.000 0.856 238 N CB -0.310 38.180 38.487 0.005 0.000 0.993 238 N HN 0.172 nan 8.380 nan 0.000 0.426 239 A N 0.288 123.110 122.820 0.003 0.000 1.902 239 A HA -0.131 4.189 4.320 0.000 0.000 0.217 239 A C 2.488 180.072 177.584 -0.000 0.000 1.181 239 A CA 1.910 53.948 52.037 0.002 0.000 0.623 239 A CB -0.967 18.034 19.000 0.001 0.000 0.818 239 A HN 0.309 nan 8.150 nan 0.000 0.443 240 S N -0.393 115.307 115.700 0.000 0.000 2.353 240 S HA -0.227 4.243 4.470 0.000 0.000 0.222 240 S C 1.906 176.506 174.600 0.001 0.000 1.035 240 S CA 1.858 60.057 58.200 -0.001 0.000 1.025 240 S CB -0.401 62.799 63.200 0.000 0.000 0.902 240 S HN 0.666 nan 8.310 nan 0.000 0.440 241 E N 0.183 120.385 120.200 0.003 0.000 2.153 241 E HA -0.145 4.205 4.350 0.000 0.000 0.194 241 E C 2.071 178.675 176.600 0.006 0.000 0.988 241 E CA 1.200 57.602 56.400 0.004 0.000 0.811 241 E CB -0.189 29.514 29.700 0.005 0.000 0.746 241 E HN 0.585 nan 8.360 nan 0.000 0.466 242 M N 0.457 120.060 119.600 0.005 0.000 2.200 242 M HA -0.095 4.385 4.480 0.000 0.000 0.265 242 M C 2.004 178.308 176.300 0.006 0.000 1.066 242 M CA 1.222 56.526 55.300 0.007 0.000 1.127 242 M CB 0.118 32.722 32.600 0.006 0.000 1.379 242 M HN 0.062 nan 8.290 nan 0.000 0.420 243 I N 0.739 121.309 120.570 0.000 0.000 2.163 243 I HA -0.346 3.825 4.170 0.000 0.000 0.243 243 I C 1.748 177.864 176.117 -0.002 0.000 1.085 243 I CA 1.418 62.714 61.300 -0.007 0.000 1.347 243 I CB -0.630 37.362 38.000 -0.014 0.000 1.044 243 I HN 0.285 nan 8.210 nan 0.000 0.408 244 D N 0.786 121.187 120.400 0.003 0.000 2.104 244 D HA -0.235 4.405 4.640 0.000 0.000 0.194 244 D C 2.063 178.374 176.300 0.018 0.000 0.994 244 D CA 1.287 55.292 54.000 0.009 0.000 0.830 244 D CB -0.323 40.482 40.800 0.008 0.000 0.959 244 D HN 0.285 nan 8.370 nan 0.000 0.452 245 K N 0.475 120.886 120.400 0.018 0.000 2.057 245 K HA -0.098 4.222 4.320 0.000 0.000 0.207 245 K C 2.240 178.862 176.600 0.037 0.000 1.049 245 K CA 0.766 57.068 56.287 0.024 0.000 0.931 245 K CB -0.177 32.334 32.500 0.019 0.000 0.714 245 K HN 0.114 nan 8.250 nan 0.000 0.440 246 L N 0.467 121.712 121.223 0.036 0.000 2.093 246 L HA -0.131 4.209 4.340 0.000 0.000 0.208 246 L C 2.388 179.311 176.870 0.089 0.000 1.085 246 L CA 1.379 56.253 54.840 0.056 0.000 0.755 246 L CB -0.445 41.636 42.059 0.037 0.000 0.904 246 L HN 0.263 nan 8.230 nan 0.000 0.435 247 T N 0.271 114.858 114.554 0.054 0.000 2.788 247 T HA -0.145 4.205 4.350 0.000 0.000 0.268 247 T C 1.943 176.719 174.700 0.127 0.000 1.044 247 T CA 1.163 63.303 62.100 0.067 0.000 1.139 247 T CB -0.182 68.691 68.868 0.009 0.000 0.867 247 T HN 0.185 nan 8.240 nan 0.000 0.454 248 L N 0.600 121.874 121.223 0.085 0.000 2.056 248 L HA -0.093 4.247 4.340 0.000 0.000 0.207 248 L C 2.951 179.870 176.870 0.082 0.000 1.078 248 L CA 1.172 56.057 54.840 0.075 0.000 0.749 248 L CB -1.145 40.941 42.059 0.045 0.000 0.901 248 L HN 0.244 nan 8.230 nan 0.000 0.433 249 T N -0.077 114.527 114.554 0.084 0.000 2.684 249 T HA -0.241 4.110 4.350 0.000 0.000 0.267 249 T C 1.630 176.381 174.700 0.086 0.000 1.036 249 T CA 1.598 63.739 62.100 0.069 0.000 1.148 249 T CB -0.442 68.465 68.868 0.065 0.000 0.863 249 T HN 0.211 nan 8.240 nan 0.000 0.436 250 F N 2.764 122.715 119.950 0.001 0.000 2.065 250 F HA -0.221 4.306 4.527 0.000 0.000 0.298 250 F C 2.192 177.993 175.800 0.001 0.000 1.112 250 F CA 1.468 59.469 58.000 0.001 0.000 1.212 250 F CB -0.311 38.690 39.000 0.001 0.000 0.975 250 F HN 0.072 nan 8.300 nan 0.000 0.476 251 N N 0.263 119.066 118.700 0.172 0.000 2.216 251 N HA -0.089 4.651 4.740 0.000 0.000 0.183 251 N C 1.940 177.438 175.510 -0.020 0.000 1.017 251 N CA 1.002 54.101 53.050 0.082 0.000 0.861 251 N CB -0.334 38.240 38.487 0.145 0.000 0.986 251 N HN 0.390 nan 8.380 nan 0.000 0.428 252 R N 0.152 120.646 120.500 -0.011 0.000 2.081 252 R HA -0.027 4.313 4.340 0.000 0.000 0.235 252 R C 1.957 178.215 176.300 -0.070 0.000 1.131 252 R CA 1.494 57.577 56.100 -0.029 0.000 0.960 252 R CB -0.524 29.770 30.300 -0.011 0.000 0.856 252 R HN 0.207 nan 8.270 nan 0.000 0.436 253 T N 0.692 115.178 114.554 -0.113 0.000 2.777 253 T HA -0.143 4.208 4.350 0.000 0.000 0.266 253 T C 1.774 176.351 174.700 -0.205 0.000 1.040 253 T CA 1.091 63.099 62.100 -0.154 0.000 1.141 253 T CB -0.185 68.573 68.868 -0.182 0.000 0.868 253 T HN 0.291 nan 8.240 nan 0.000 0.444 254 R N 1.000 121.315 120.500 -0.309 0.000 2.096 254 R HA -0.175 4.165 4.340 0.000 0.000 0.240 254 R C 2.457 178.676 176.300 -0.134 0.000 1.139 254 R CA 1.792 57.722 56.100 -0.282 0.000 0.952 254 R CB -0.200 29.914 30.300 -0.310 0.000 0.854 254 R HN 0.503 nan 8.270 nan 0.000 0.436 255 Q N -0.562 119.183 119.800 -0.091 0.000 2.079 255 Q HA -0.087 4.254 4.340 0.000 0.000 0.200 255 Q C 2.184 178.155 176.000 -0.050 0.000 0.974 255 Q CA 1.479 57.251 55.803 -0.052 0.000 0.840 255 Q CB -0.103 28.616 28.738 -0.031 0.000 0.898 255 Q HN 0.453 nan 8.270 nan 0.000 0.430 256 A N 0.449 123.235 122.820 -0.057 0.000 1.908 256 A HA -0.155 4.165 4.320 0.000 0.000 0.218 256 A C 2.343 179.898 177.584 -0.048 0.000 1.181 256 A CA 1.353 53.362 52.037 -0.047 0.000 0.627 256 A CB -0.780 18.192 19.000 -0.047 0.000 0.818 256 A HN 0.215 nan 8.150 nan 0.000 0.445 257 V N 0.167 120.042 119.914 -0.065 0.000 2.287 257 V HA -0.291 3.830 4.120 0.000 0.000 0.248 257 V C 2.433 178.501 176.094 -0.044 0.000 1.053 257 V CA 2.182 64.447 62.300 -0.059 0.000 1.027 257 V CB -0.634 31.142 31.823 -0.079 0.000 0.646 257 V HN 0.591 nan 8.190 nan 0.000 0.447 258 I N -0.288 120.256 120.570 -0.044 0.000 2.179 258 I HA -0.231 3.939 4.170 0.000 0.000 0.242 258 I C 2.530 178.633 176.117 -0.023 0.000 1.088 258 I CA 1.923 63.205 61.300 -0.030 0.000 1.357 258 I CB -0.720 37.264 38.000 -0.026 0.000 1.051 258 I HN 0.313 nan 8.210 nan 0.000 0.409 259 T N 0.496 115.036 114.554 -0.024 0.000 2.708 259 T HA -0.197 4.153 4.350 0.000 0.000 0.266 259 T C 1.937 176.626 174.700 -0.017 0.000 1.037 259 T CA 1.326 63.415 62.100 -0.018 0.000 1.146 259 T CB -0.189 68.668 68.868 -0.018 0.000 0.865 259 T HN 0.262 nan 8.240 nan 0.000 0.435 260 K N 0.711 121.099 120.400 -0.021 0.000 2.057 260 K HA -0.129 4.191 4.320 0.000 0.000 0.207 260 K C 2.477 179.068 176.600 -0.016 0.000 1.049 260 K CA 1.368 57.644 56.287 -0.018 0.000 0.931 260 K CB -0.116 32.371 32.500 -0.021 0.000 0.714 260 K HN 0.443 nan 8.250 nan 0.000 0.440 261 E N 0.566 120.755 120.200 -0.017 0.000 2.077 261 E HA -0.217 4.133 4.350 0.000 0.000 0.193 261 E C 1.934 178.527 176.600 -0.011 0.000 0.989 261 E CA 0.840 57.231 56.400 -0.014 0.000 0.800 261 E CB 0.082 29.773 29.700 -0.016 0.000 0.746 261 E HN 0.063 nan 8.360 nan 0.000 0.452 262 L N 1.134 122.351 121.223 -0.011 0.000 2.056 262 L HA -0.097 4.244 4.340 0.000 0.000 0.207 262 L C 2.141 179.007 176.870 -0.008 0.000 1.078 262 L CA 1.397 56.232 54.840 -0.009 0.000 0.749 262 L CB -0.575 41.478 42.059 -0.009 0.000 0.901 262 L HN 0.272 nan 8.230 nan 0.000 0.433 263 I N -0.785 119.780 120.570 -0.009 0.000 2.286 263 I HA -0.283 3.888 4.170 0.000 0.000 0.248 263 I C 2.256 178.369 176.117 -0.007 0.000 1.115 263 I CA 1.010 62.305 61.300 -0.008 0.000 1.392 263 I CB -0.195 37.800 38.000 -0.008 0.000 1.065 263 I HN 0.342 nan 8.210 nan 0.000 0.418 264 E N 0.842 121.037 120.200 -0.008 0.000 2.106 264 E HA -0.176 4.174 4.350 0.000 0.000 0.192 264 E C 2.288 178.885 176.600 -0.006 0.000 0.984 264 E CA 1.162 57.558 56.400 -0.007 0.000 0.806 264 E CB -0.023 29.672 29.700 -0.008 0.000 0.750 264 E HN 0.496 nan 8.360 nan 0.000 0.458 265 I N 1.011 121.577 120.570 -0.006 0.000 2.202 265 I HA -0.251 3.920 4.170 0.000 0.000 0.242 265 I C 2.190 178.304 176.117 -0.004 0.000 1.091 265 I CA 0.633 61.930 61.300 -0.005 0.000 1.368 265 I CB -0.176 37.822 38.000 -0.005 0.000 1.058 265 I HN 0.122 nan 8.210 nan 0.000 0.410 266 I N 0.538 121.105 120.570 -0.004 0.000 2.226 266 I HA -0.244 3.927 4.170 0.000 0.000 0.245 266 I C 2.665 178.780 176.117 -0.004 0.000 1.100 266 I CA 1.545 62.843 61.300 -0.004 0.000 1.374 266 I CB -1.350 36.648 38.000 -0.004 0.000 1.057 266 I HN 0.168 nan 8.210 nan 0.000 0.413 267 S N 0.860 116.558 115.700 -0.004 0.000 2.382 267 S HA -0.089 4.381 4.470 0.000 0.000 0.228 267 S C 2.130 176.728 174.600 -0.003 0.000 1.027 267 S CA 1.236 59.433 58.200 -0.004 0.000 0.991 267 S CB -0.664 62.534 63.200 -0.004 0.000 0.823 267 S HN 0.611 nan 8.310 nan 0.000 0.469 268 G N 1.108 109.906 108.800 -0.003 0.000 2.403 268 G HA2 0.046 4.007 3.960 0.000 0.000 0.216 268 G HA3 0.046 4.007 3.960 0.000 0.000 0.216 268 G C 1.502 176.401 174.900 -0.003 0.000 1.154 268 G CA 0.758 45.856 45.100 -0.003 0.000 0.784 268 G HN 0.565 nan 8.290 nan 0.000 0.538 269 A N 1.081 123.899 122.820 -0.003 0.000 1.897 269 A HA 0.418 4.738 4.320 0.000 0.000 0.215 269 A C 2.736 180.319 177.584 -0.002 0.000 1.181 269 A CA 1.881 53.917 52.037 -0.002 0.000 0.620 269 A CB -0.619 18.379 19.000 -0.002 0.000 0.821 269 A HN 0.677 nan 8.150 nan 0.000 0.443 270 A N -1.331 121.488 122.820 -0.002 0.000 2.015 270 A HA 0.491 4.811 4.320 0.000 0.000 0.219 270 A C 1.118 178.701 177.584 -0.002 0.000 1.163 270 A CA 1.796 53.831 52.037 -0.002 0.000 0.646 270 A CB -0.486 18.513 19.000 -0.002 0.000 0.806 270 A HN 1.755 nan 8.150 nan 0.000 0.448 271 A N 0.000 122.819 122.820 -0.002 0.000 2.254 271 A HA 0.000 4.320 4.320 0.000 0.000 0.244 271 A CA 0.000 nan 52.037 nan 0.000 0.836 271 A CB 0.000 19.000 19.000 0.000 0.000 0.831 271 A HN 0.000 nan 8.150 nan 0.000 0.486