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 2ck3_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 -0.005 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 0.937 115.493 114.554 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 4.162 4.340 0.000 0.000 0.212 3 L C 2.631 179.595 176.870 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 0.240 120.695 120.400 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 1.718 58.059 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 0.314 120.755 120.400 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 1.600 55.634 54.000 0.057 0.000 0.827 5 D CB -0.124 40.701 40.800 0.041 0.000 0.966 5 D HN 0.328 nan 8.370 nan 0.000 0.456 6 I N 0.868 121.510 120.570 0.120 0.000 2.286 6 I HA -0.211 3.959 4.170 0.000 0.000 0.248 6 I C 2.286 178.479 176.117 0.126 0.000 1.115 6 I CA 0.929 62.324 61.300 0.157 0.000 1.392 6 I CB -0.451 37.719 38.000 0.284 0.000 1.065 6 I HN -0.065 nan 8.210 nan 0.000 0.418 7 T N 0.506 115.150 114.554 0.150 0.000 2.708 7 T HA -0.232 4.118 4.350 0.000 0.000 0.266 7 T C 2.022 176.721 174.700 -0.001 0.000 1.037 7 T CA 1.591 63.714 62.100 0.038 0.000 1.146 7 T CB -0.304 68.619 68.868 0.092 0.000 0.865 7 T HN 0.332 nan 8.240 nan 0.000 0.435 8 R N 0.850 121.365 120.500 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 1.203 57.309 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 0.275 120.783 120.500 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 1.695 57.801 56.100 0.009 0.000 0.951 9 R CB -0.502 29.811 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 2.346 179.184 176.870 -0.053 0.000 1.076 10 L CA 1.565 56.373 54.840 -0.053 0.000 0.749 10 L CB -0.245 41.743 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 57.697 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 1.227 116.917 115.700 -0.017 0.000 2.345 12 S HA -0.109 4.361 4.470 0.000 0.000 0.220 12 S C 1.936 176.531 174.600 -0.009 0.000 1.031 12 S CA 0.954 59.149 58.200 -0.009 0.000 0.996 12 S CB -0.085 63.112 63.200 -0.003 0.000 0.882 12 S HN 0.133 nan 8.310 nan 0.000 0.445 13 I N 1.427 121.991 120.570 -0.010 0.000 2.676 13 I HA 0.009 4.179 4.170 0.000 0.000 0.259 13 I C 2.408 178.518 176.117 -0.012 0.000 1.194 13 I CA 0.968 62.263 61.300 -0.008 0.000 1.473 13 I CB -0.184 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 4.205 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 1.156 57.430 56.287 -0.021 0.000 0.935 14 K CB -0.135 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 1.022 119.714 118.700 -0.013 0.000 2.142 15 N HA -0.117 4.623 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 1.124 54.168 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 1.440 122.008 120.570 -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 62.387 61.300 -0.001 0.000 1.347 16 I CB -0.254 37.746 38.000 0.000 0.000 1.044 16 I HN 0.164 nan 8.210 nan 0.000 0.408 17 Q N 1.435 121.234 119.800 -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 57.754 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 -0.241 120.157 120.400 -0.003 0.000 2.025 18 K HA -0.071 4.249 4.320 0.000 0.000 0.207 18 K C 2.313 178.913 176.600 0.001 0.000 1.049 18 K CA 1.264 57.550 56.287 -0.002 0.000 0.933 18 K CB -0.131 32.367 32.500 -0.004 0.000 0.714 18 K HN 0.213 nan 8.250 nan 0.000 0.438 19 I N 1.278 121.848 120.570 0.001 0.000 2.179 19 I HA -0.289 3.881 4.170 0.000 0.000 0.242 19 I C 2.548 178.668 176.117 0.005 0.000 1.088 19 I CA 1.642 62.943 61.300 0.003 0.000 1.357 19 I CB -0.728 37.273 38.000 0.002 0.000 1.051 19 I HN 0.322 nan 8.210 nan 0.000 0.409 20 T N -1.026 113.531 114.554 0.005 0.000 2.788 20 T HA -0.234 4.116 4.350 0.000 0.000 0.268 20 T C 1.840 176.545 174.700 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 1.296 121.699 120.400 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 -0.856 31.647 32.500 0.005 0.000 0.715 21 K HN 0.330 nan 8.250 nan 0.000 0.439 22 S N -0.407 115.298 115.700 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 1.268 59.472 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 0.838 120.444 119.600 0.010 0.000 2.175 23 M HA -0.053 4.427 4.480 0.000 0.000 0.264 23 M C 2.395 178.703 176.300 0.013 0.000 1.063 23 M CA 1.227 56.533 55.300 0.011 0.000 1.119 23 M CB -0.293 32.313 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 1.521 57.818 56.287 0.016 0.000 0.931 24 K CB -0.108 32.400 32.500 0.014 0.000 0.714 24 K HN 0.358 nan 8.250 nan 0.000 0.440 25 M N 0.375 119.987 119.600 0.020 0.000 2.175 25 M HA -0.132 4.348 4.480 0.000 0.000 0.264 25 M C 2.190 178.505 176.300 0.024 0.000 1.063 25 M CA 0.959 56.273 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 0.327 120.252 119.914 0.019 0.000 2.358 26 V HA -0.214 3.906 4.120 0.000 0.000 0.246 26 V C 2.602 178.711 176.094 0.025 0.000 1.047 26 V CA 1.982 64.292 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 -0.072 122.766 122.820 0.029 0.000 1.969 27 A HA -0.035 4.285 4.320 0.000 0.000 0.218 27 A C 2.399 180.033 177.584 0.082 0.000 1.169 27 A CA 1.808 53.869 52.037 0.040 0.000 0.635 27 A CB -0.637 18.378 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 0.177 4.497 4.320 0.000 0.000 0.218 28 A C 2.459 180.110 177.584 0.112 0.000 1.175 28 A CA 1.972 54.090 52.037 0.134 0.000 0.628 28 A CB -0.860 18.197 19.000 0.094 0.000 0.814 28 A HN 0.977 nan 8.150 nan 0.000 0.444 29 A N -0.413 122.438 122.820 0.052 0.000 1.929 29 A HA -0.070 4.250 4.320 0.000 0.000 0.216 29 A C 2.104 179.684 177.584 -0.005 0.000 1.176 29 A CA 1.584 53.628 52.037 0.012 0.000 0.628 29 A CB -0.341 18.662 19.000 0.005 0.000 0.816 29 A HN 0.504 nan 8.150 nan 0.000 0.444 30 K N -1.545 118.866 120.400 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 1.640 57.930 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 0.643 nan 8.250 nan 0.000 0.442 31 Y N 1.391 121.649 120.300 -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 -0.105 0.000 1.163 31 Y CB -0.563 37.852 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 -0.389 0.000 1.908 32 A HA -0.253 4.067 4.320 0.000 0.000 0.218 32 A C 2.327 179.723 177.584 -0.314 0.000 1.181 32 A CA 2.130 53.908 52.037 -0.431 0.000 0.627 32 A CB -0.812 18.072 19.000 -0.192 0.000 0.818 32 A HN 0.510 nan 8.150 nan 0.000 0.445 33 R N -0.271 120.110 120.500 -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 57.753 56.100 -0.146 0.000 0.963 33 R CB -0.609 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 -0.308 119.657 120.200 -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 0.857 57.029 56.400 -0.381 0.000 0.806 35 E CB -0.055 29.305 29.700 -0.567 0.000 0.750 35 E HN 0.589 nan 8.360 nan 0.000 0.458 36 R N 0.253 120.631 120.500 -0.202 0.000 2.075 36 R HA -0.098 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 1.501 57.529 56.100 -0.121 0.000 0.963 36 R CB -0.045 30.188 30.300 -0.112 0.000 0.858 36 R HN 0.202 nan 8.270 nan 0.000 0.435 37 E N 0.261 120.401 120.200 -0.100 0.000 2.285 37 E HA -0.131 4.219 4.350 0.000 0.000 0.194 37 E C 1.652 178.212 176.600 -0.066 0.000 0.997 37 E CA 0.343 56.702 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 1.465 122.628 121.223 -0.101 0.000 2.217 38 L HA -0.114 4.226 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 1.606 56.390 54.840 -0.093 0.000 0.783 38 L CB -0.050 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 0.190 120.587 120.400 -0.005 0.000 1.991 39 K HA -0.113 4.207 4.320 0.000 0.000 0.212 39 K C -0.479 176.155 176.600 0.058 0.000 1.049 39 K CA 1.943 58.249 56.287 0.032 0.000 0.932 39 K CB -1.411 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 0.659 178.044 177.300 0.142 0.000 1.167 40 P CA 1.020 64.171 63.100 0.084 0.000 0.770 40 P CB 0.234 31.964 31.700 0.051 0.000 0.837 41 A N 0.631 123.523 122.820 0.121 0.000 1.970 41 A HA -0.068 4.252 4.320 0.000 0.000 0.216 41 A C 2.400 180.129 177.584 0.240 0.000 1.170 41 A CA 0.771 52.913 52.037 0.176 0.000 0.645 41 A CB -0.797 18.196 19.000 -0.011 0.000 0.816 41 A HN 0.040 nan 8.150 nan 0.000 0.447 42 R N -1.024 119.582 120.500 0.178 0.000 2.073 42 R HA -0.048 4.292 4.340 0.000 0.000 0.229 42 R C 2.053 178.501 176.300 0.246 0.000 1.120 42 R CA 1.285 57.535 56.100 0.250 0.000 0.967 42 R CB -0.585 29.828 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 -0.251 3.870 4.120 0.000 0.000 0.250 43 V C 1.743 177.945 176.094 0.181 0.000 1.058 43 V CA 1.620 64.014 62.300 0.157 0.000 1.064 43 V CB -0.374 31.523 31.823 0.124 0.000 0.675 43 V HN 0.328 nan 8.190 nan 0.000 0.461 44 Y N 1.326 121.701 120.300 0.126 0.000 2.263 44 Y HA 0.047 4.597 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 1.774 59.955 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 -0.474 108.506 108.800 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 1.283 46.509 45.100 0.210 0.000 0.771 45 G HN 0.333 nan 8.290 nan 0.000 0.545 46 V N 1.684 121.585 119.914 -0.021 0.000 2.252 46 V HA -0.155 3.965 4.120 0.000 0.000 0.255 46 V C 2.374 178.409 176.094 -0.098 0.000 1.071 46 V CA 1.608 63.871 62.300 -0.062 0.000 1.050 46 V CB -1.304 30.517 31.823 -0.004 0.000 0.654 46 V HN 0.490 nan 8.190 nan 0.000 0.448 68 I N 3.332 123.928 120.570 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 0.707 62.037 61.300 0.051 0.000 1.503 68 I CB -0.378 37.651 38.000 0.047 0.000 1.378 68 I HN 0.591 nan 8.210 nan 0.000 0.449 69 I N -0.693 119.923 120.570 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 0.513 61.856 61.300 0.072 0.000 1.243 69 I CB 0.698 38.744 38.000 0.077 0.000 1.241 69 I HN 0.511 nan 8.210 nan 0.000 0.434 70 G N 1.646 110.503 108.800 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 0.577 62.944 62.300 0.113 0.000 0.848 71 V CB 1.042 32.930 31.823 0.109 0.000 0.990 71 V HN 1.759 nan 8.190 nan 0.000 0.430 72 S N 3.786 119.550 115.700 0.107 0.000 4.020 72 S HA 0.745 5.215 4.470 0.000 0.000 0.201 72 S C 0.123 174.796 174.600 0.122 0.000 1.194 72 S CA 0.357 58.620 58.200 0.105 0.000 1.383 72 S CB 1.503 64.828 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 -1.117 173.574 174.600 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 0.554 54.557 54.000 0.006 0.000 0.871 74 D CB 0.075 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 0.221 120.760 120.500 0.065 0.000 2.407 75 R HA 0.545 4.885 4.340 0.000 0.000 0.303 75 R C 0.560 176.981 176.300 0.202 0.000 0.981 75 R CA -0.452 55.695 56.100 0.078 0.000 0.905 75 R CB 1.263 31.604 30.300 0.068 0.000 1.099 75 R HN 0.046 nan 8.270 nan 0.000 0.459 76 G N 1.920 110.788 108.800 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 -0.001 174.971 174.900 0.120 0.000 1.481 76 G CA -0.691 44.509 45.100 0.167 0.000 1.071 76 G HN 0.714 nan 8.290 nan 0.000 0.572 77 L N -1.366 119.908 121.223 0.085 0.000 3.678 77 L HA -0.221 4.119 4.340 0.000 0.000 0.425 77 L C 0.765 177.658 176.870 0.037 0.000 1.240 77 L CA 0.209 55.080 54.840 0.051 0.000 0.876 77 L CB -1.977 40.103 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 58.725 59.018 -0.016 0.000 1.726 78 C CB -0.397 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 1.788 110.610 108.800 0.035 0.000 2.531 79 G HA2 0.118 4.078 3.960 0.000 0.000 0.274 79 G HA3 0.118 4.078 3.960 0.000 0.000 0.274 79 G C 0.509 175.452 174.900 0.073 0.000 1.159 79 G CA 0.278 45.415 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 4.973 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 -0.382 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 57.753 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 0.622 116.414 115.700 0.153 0.000 2.382 83 S HA -0.112 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 1.253 59.513 58.200 0.099 0.000 0.991 83 S CB -0.375 62.874 63.200 0.081 0.000 0.823 83 S HN 0.191 nan 8.310 nan 0.000 0.469 84 S N 1.725 117.472 115.700 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 1.242 59.481 58.200 0.066 0.000 0.981 84 S CB -0.558 62.701 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 0.366 62.703 62.300 0.062 0.000 1.143 85 V CB -1.129 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 1.952 122.525 120.570 0.005 0.000 3.861 106 I HA 0.655 4.825 4.170 0.000 0.000 0.267 106 I C 0.887 177.016 176.117 0.019 0.000 0.933 106 I CA -0.283 61.014 61.300 -0.006 0.000 2.302 106 I CB 0.327 38.368 38.000 0.068 0.000 1.574 106 I HN 0.559 nan 8.210 nan 0.000 0.472 107 G N 2.392 111.246 108.800 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 1.522 63.959 62.300 0.229 0.000 0.866 108 V CB 0.626 32.531 31.823 0.137 0.000 1.019 108 V HN 2.725 nan 8.190 nan 0.000 0.468 109 G N 4.575 113.460 108.800 0.140 0.000 2.801 109 G HA2 -0.084 3.876 3.960 0.000 0.000 0.648 109 G HA3 -0.084 3.876 3.960 0.000 0.000 0.648 109 G C -0.261 174.669 174.900 0.051 0.000 1.415 109 G CA -0.061 45.096 45.100 0.095 0.000 0.887 109 G HN 0.797 nan 8.290 nan 0.000 0.627 110 D N 0.380 120.790 120.400 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 1.131 55.121 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 0.337 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 0.415 56.572 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 0.190 nan 8.250 nan 0.000 0.446 112 I N 1.157 121.717 120.570 -0.016 0.000 2.179 112 I HA -0.292 3.878 4.170 0.000 0.000 0.242 112 I C 2.119 178.241 176.117 0.008 0.000 1.088 112 I CA 1.658 62.974 61.300 0.026 0.000 1.357 112 I CB -0.883 37.153 38.000 0.060 0.000 1.051 112 I HN 0.270 nan 8.210 nan 0.000 0.409 113 R N 1.274 121.770 120.500 -0.006 0.000 2.161 113 R HA -0.016 4.324 4.340 0.000 0.000 0.213 113 R C 2.222 178.511 176.300 -0.019 0.000 1.055 113 R CA 1.279 57.371 56.100 -0.013 0.000 0.996 113 R CB -0.786 29.500 30.300 -0.023 0.000 0.901 113 R HN 0.340 nan 8.270 nan 0.000 0.456 114 S N 0.243 115.926 115.700 -0.028 0.000 2.428 114 S HA -0.019 4.451 4.470 0.000 0.000 0.230 114 S C 1.763 176.349 174.600 -0.024 0.000 1.014 114 S CA 0.600 58.782 58.200 -0.030 0.000 0.957 114 S CB -0.100 63.074 63.200 -0.043 0.000 0.784 114 S HN 0.230 nan 8.310 nan 0.000 0.499 115 I N 0.365 120.922 120.570 -0.020 0.000 2.585 115 I HA 0.308 4.478 4.170 0.000 0.000 0.254 115 I C 0.771 176.889 176.117 0.002 0.000 1.129 115 I CA 0.499 61.795 61.300 -0.007 0.000 1.455 115 I CB -0.185 37.816 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 0.689 5.216 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 0.461 4.781 4.320 0.000 0.000 0.233 129 K C -0.425 176.229 176.600 0.089 0.000 1.046 129 K CA -0.654 55.689 56.287 0.094 0.000 0.895 129 K CB 1.168 33.697 32.500 0.049 0.000 1.220 129 K HN 0.600 nan 8.250 nan 0.000 0.470 130 E N -0.343 119.889 120.200 0.053 0.000 2.416 130 E HA -0.153 4.197 4.350 0.000 0.000 0.249 130 E C -1.387 175.233 176.600 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 -3.237 116.700 119.914 0.038 0.000 2.628 131 V HA 0.958 5.078 4.120 0.000 0.000 0.306 131 V C 1.392 177.501 176.094 0.026 0.000 1.045 131 V CA 0.266 62.581 62.300 0.025 0.000 0.905 131 V CB 1.768 33.608 31.823 0.028 0.000 0.997 131 V HN 0.601 nan 8.190 nan 0.000 0.436 132 G N 3.761 112.567 108.800 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 0.054 4.394 4.340 0.000 0.000 0.234 133 R C 0.980 177.279 176.300 -0.001 0.000 1.134 133 R CA 1.055 57.158 56.100 0.005 0.000 0.952 133 R CB -0.295 30.010 30.300 0.008 0.000 0.850 133 R HN 0.346 nan 8.270 nan 0.000 0.433 134 R N 1.278 121.776 120.500 -0.003 0.000 2.407 134 R HA 0.349 4.689 4.340 0.000 0.000 0.303 134 R C -2.259 174.034 176.300 -0.012 0.000 0.981 134 R CA -2.494 53.602 56.100 -0.007 0.000 0.905 134 R CB 0.347 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 -2.187 175.104 177.300 -0.015 0.000 1.195 135 P CA -0.691 62.394 63.100 -0.025 0.000 0.768 135 P CB -0.050 31.633 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 0.202 63.299 63.100 -0.005 0.000 0.784 136 P CB 0.625 32.294 31.700 -0.052 0.000 0.923 137 T N 0.807 115.424 114.554 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 0.191 0.000 1.063 137 T CA -0.217 61.983 62.100 0.166 0.000 1.010 137 T CB 0.834 69.740 68.868 0.063 0.000 1.214 137 T HN 0.233 nan 8.240 nan 0.000 0.533 138 F N 1.255 121.119 119.950 -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 1.632 59.443 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 -0.314 108.500 108.800 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 1.001 46.088 45.100 -0.022 0.000 0.769 139 G HN 0.271 nan 8.290 nan 0.000 0.547 140 D N 1.084 121.420 120.400 -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 1.258 55.162 54.000 -0.160 0.000 0.829 140 D CB -0.374 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 1.734 53.544 52.037 -0.378 0.000 0.623 141 A CB -0.510 18.184 19.000 -0.510 0.000 0.818 141 A HN 0.136 nan 8.150 nan 0.000 0.443 142 S N -0.449 115.004 115.700 -0.412 0.000 2.356 142 S HA -0.138 4.332 4.470 0.000 0.000 0.223 142 S C 1.931 176.435 174.600 -0.159 0.000 1.032 142 S CA 1.404 59.456 58.200 -0.246 0.000 1.005 142 S CB -0.527 62.598 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 1.844 64.058 62.300 -0.144 0.000 1.032 143 V CB -0.699 31.026 31.823 -0.163 0.000 0.645 143 V HN 0.451 nan 8.190 nan 0.000 0.447 144 I N 0.267 120.597 120.570 -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 1.625 62.684 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 0.596 123.352 122.820 -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 -0.692 18.254 19.000 -0.091 0.000 0.810 145 A HN 0.384 nan 8.150 nan 0.000 0.445 146 L N -1.151 120.073 121.223 0.001 0.000 2.109 146 L HA -0.119 4.221 4.340 0.000 0.000 0.207 146 L C 2.527 179.434 176.870 0.062 0.000 1.086 146 L CA 1.457 56.316 54.840 0.030 0.000 0.760 146 L CB -0.305 41.769 42.059 0.025 0.000 0.910 146 L HN 0.366 nan 8.230 nan 0.000 0.437 147 E N 0.124 120.389 120.200 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 0.044 29.937 29.700 0.322 0.000 0.774 147 E HN 0.136 nan 8.360 nan 0.000 0.506 160 I N 0.677 121.326 120.570 0.133 0.000 2.571 160 I HA 0.579 4.749 4.170 0.000 0.000 0.289 160 I C -1.867 174.410 176.117 0.267 0.000 1.115 160 I CA -1.172 60.235 61.300 0.179 0.000 1.045 160 I CB 1.294 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 0.496 38.552 38.000 0.094 0.000 1.358 161 I HN 0.423 nan 8.210 nan 0.000 0.467 162 F N 4.227 124.207 119.950 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 2.319 121.066 118.700 0.079 0.000 2.420 163 N HA 0.226 4.966 4.740 0.000 0.000 0.249 163 N C -1.000 174.577 175.510 0.113 0.000 1.033 163 N CA -0.393 52.667 53.050 0.018 0.000 0.944 163 N CB 1.544 40.018 38.487 -0.022 0.000 1.113 163 N HN 0.650 nan 8.380 nan 0.000 0.502 164 R N 2.427 122.917 120.500 -0.018 0.000 2.308 164 R HA 0.181 4.521 4.340 0.000 0.000 0.305 164 R C -0.539 175.888 176.300 0.211 0.000 1.053 164 R CA -0.498 55.688 56.100 0.143 0.000 0.957 164 R CB 0.389 30.704 30.300 0.025 0.000 1.022 164 R HN 0.319 nan 8.270 nan 0.000 0.461 165 F N 4.870 124.879 119.950 0.098 0.000 2.456 165 F HA 0.199 4.726 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 0.759 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 2.558 122.621 120.500 -0.728 0.000 2.196 166 R HA 0.274 4.614 4.340 0.000 0.000 0.186 166 R C -0.049 175.717 176.300 -0.890 0.000 1.163 166 R CA 0.769 56.525 56.100 -0.573 0.000 1.146 166 R CB -0.348 29.778 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 -0.933 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 1.022 64.085 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 1.855 64.116 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 -0.143 120.396 120.570 -0.051 0.000 2.927 169 I HA 0.149 4.319 4.170 0.000 0.000 0.268 169 I C 1.430 177.523 176.117 -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 -0.988 173.563 174.600 -0.083 0.000 1.144 170 S CA -0.420 57.687 58.200 -0.155 0.000 1.088 170 S CB 0.312 63.408 63.200 -0.175 0.000 1.009 170 S HN 0.233 nan 8.310 nan 0.000 0.484 171 Y N 1.378 121.608 120.300 -0.117 0.000 2.581 171 Y HA 0.730 5.280 4.550 0.000 0.000 0.337 171 Y C -1.007 174.843 175.900 -0.083 0.000 1.108 171 Y CA -1.143 56.903 58.100 -0.089 0.000 1.033 171 Y CB 1.094 39.540 38.460 -0.023 0.000 1.318 171 Y HN 0.559 nan 8.280 nan 0.000 0.459 172 K N 1.312 121.749 120.400 0.060 0.000 2.469 172 K HA 0.611 4.931 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 34.999 32.500 -0.085 0.000 1.301 172 K HN 0.988 nan 8.250 nan 0.000 0.433 207 Y N 2.320 122.658 120.300 0.063 0.000 2.242 207 Y HA -0.085 4.465 4.550 0.000 0.000 0.291 207 Y C 2.151 178.127 175.900 0.127 0.000 1.137 207 Y CA 2.232 60.397 58.100 0.108 0.000 1.181 207 Y CB -0.023 38.493 38.460 0.094 0.000 0.989 207 Y HN 0.370 nan 8.280 nan 0.000 0.527 208 S N -0.489 115.265 115.700 0.090 0.000 2.447 208 S HA -0.165 4.305 4.470 0.000 0.000 0.233 208 S C 1.913 176.498 174.600 -0.025 0.000 1.006 208 S CA 1.047 59.250 58.200 0.004 0.000 0.957 208 S CB -0.871 62.349 63.200 0.035 0.000 0.773 208 S HN 0.443 nan 8.310 nan 0.000 0.507 209 L N 2.100 123.316 121.223 -0.013 0.000 2.046 209 L HA 0.170 4.510 4.340 0.000 0.000 0.208 209 L C 2.610 179.435 176.870 -0.075 0.000 1.077 209 L CA 1.773 56.597 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 -0.794 121.948 122.820 -0.131 0.000 2.014 210 A HA -0.180 4.140 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 1.743 53.609 52.037 -0.285 0.000 0.652 210 A CB -0.920 17.852 19.000 -0.380 0.000 0.808 210 A HN 0.691 nan 8.150 nan 0.000 0.449 211 N N -0.530 118.140 118.700 -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 1.273 54.431 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 0.384 nan 8.380 nan 0.000 0.424 212 I N 1.061 121.653 120.570 0.037 0.000 2.252 212 I HA -0.189 3.981 4.170 0.000 0.000 0.245 212 I C 1.864 177.981 176.117 0.000 0.000 1.102 212 I CA 1.013 62.323 61.300 0.016 0.000 1.385 212 I CB -0.094 37.898 38.000 -0.014 0.000 1.064 212 I HN 0.147 nan 8.210 nan 0.000 0.414 213 I N -1.151 119.397 120.570 -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 -0.079 0.000 1.100 213 I CA 1.389 62.639 61.300 -0.083 0.000 1.374 213 I CB -0.543 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 0.697 120.902 120.300 -0.159 0.000 2.145 214 Y HA -0.356 4.194 4.550 0.000 0.000 0.286 214 Y C 2.569 178.447 175.900 -0.037 0.000 1.145 214 Y CA 1.545 59.589 58.100 -0.095 0.000 1.148 214 Y CB -0.753 37.730 38.460 0.039 0.000 0.981 214 Y HN 0.194 nan 8.280 nan 0.000 0.507 215 Y N 0.846 121.044 120.300 -0.170 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 2.527 60.450 58.100 -0.295 0.000 1.148 215 Y CB -0.852 37.514 38.460 -0.157 0.000 0.972 215 Y HN 0.282 nan 8.280 nan 0.000 0.504 216 S N -0.478 114.882 115.700 -0.567 0.000 2.399 216 S HA -0.187 4.283 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 1.434 59.025 58.200 -1.015 0.000 0.983 216 S CB -0.871 61.904 63.200 -0.708 0.000 0.803 216 S HN 0.357 nan 8.310 nan 0.000 0.480 217 L N 1.620 122.613 121.223 -0.384 0.000 2.027 217 L HA 0.127 4.467 4.340 0.000 0.000 0.206 217 L C 2.709 179.387 176.870 -0.319 0.000 1.074 217 L CA 1.629 56.303 54.840 -0.277 0.000 0.745 217 L CB -0.661 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 -0.456 119.648 120.400 -0.493 0.000 2.148 218 K HA -0.100 4.220 4.320 0.000 0.000 0.204 218 K C 1.939 178.337 176.600 -0.338 0.000 1.050 218 K CA 0.787 56.804 56.287 -0.451 0.000 0.942 218 K CB -0.009 32.121 32.500 -0.617 0.000 0.724 218 K HN 0.365 nan 8.250 nan 0.000 0.446 219 E N 0.393 120.368 120.200 -0.375 0.000 2.072 219 E HA -0.098 4.252 4.350 0.000 0.000 0.190 219 E C 2.048 178.636 176.600 -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 29.410 29.700 -0.091 0.000 0.755 219 E HN 0.109 nan 8.360 nan 0.000 0.453 220 S N 0.715 116.398 115.700 -0.029 0.000 2.359 220 S HA -0.160 4.310 4.470 0.000 0.000 0.224 220 S C 2.239 176.796 174.600 -0.071 0.000 1.035 220 S CA 2.438 60.640 58.200 0.004 0.000 1.018 220 S CB -0.395 62.810 63.200 0.007 0.000 0.876 220 S HN 0.465 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 -0.053 4.297 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 1.757 63.797 62.100 -0.100 0.000 1.136 221 T CB -1.293 67.517 68.868 -0.096 0.000 0.874 221 T HN 0.417 nan 8.240 nan 0.000 0.466 222 T N 2.262 116.726 114.554 -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 1.569 63.523 62.100 -0.243 0.000 1.142 222 T CB -0.574 68.003 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 -0.095 4.375 4.470 0.000 0.000 0.224 223 S C 2.070 176.555 174.600 -0.190 0.000 1.029 223 S CA 0.934 59.156 58.200 0.036 0.000 0.988 223 S CB -0.266 62.909 63.200 -0.041 0.000 0.838 223 S HN 0.581 nan 8.310 nan 0.000 0.462 224 E N 0.770 120.849 120.200 -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 0.863 57.134 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 0.319 nan 8.360 nan 0.000 0.452 225 Q N 0.199 119.950 119.800 -0.081 0.000 2.119 225 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 225 Q C 2.322 178.285 176.000 -0.063 0.000 0.972 225 Q CA 1.173 56.958 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 1.188 116.801 115.700 -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 -0.238 62.824 63.200 -0.230 0.000 0.859 226 S HN 0.504 nan 8.310 nan 0.000 0.453 227 A N 1.756 124.524 122.820 -0.085 0.000 1.930 227 A HA -0.088 4.232 4.320 0.000 0.000 0.217 227 A C 2.086 179.650 177.584 -0.034 0.000 1.175 227 A CA 1.669 53.684 52.037 -0.037 0.000 0.627 227 A CB -0.504 18.413 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 2.262 178.553 176.300 -0.014 0.000 1.131 228 R CA 1.721 57.806 56.100 -0.025 0.000 0.955 228 R CB -0.378 29.910 30.300 -0.021 0.000 0.851 228 R HN 0.560 nan 8.270 nan 0.000 0.432 229 M N 0.204 119.790 119.600 -0.023 0.000 2.082 229 M HA -0.208 4.272 4.480 0.000 0.000 0.258 229 M C 1.476 177.768 176.300 -0.014 0.000 1.069 229 M CA 2.351 57.642 55.300 -0.015 0.000 1.102 229 M CB -0.194 32.389 32.600 -0.029 0.000 1.336 229 M HN 0.250 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 -0.087 4.263 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 1.744 63.839 62.100 -0.008 0.000 1.155 230 T CB -0.624 68.244 68.868 0.001 0.000 0.863 230 T HN 0.613 nan 8.240 nan 0.000 0.420 231 A N 1.643 124.469 122.820 0.009 0.000 1.933 231 A HA -0.078 4.242 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 1.440 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 -0.482 119.123 119.600 0.009 0.000 2.254 232 M HA -0.065 4.415 4.480 0.000 0.000 0.265 232 M C 1.688 177.993 176.300 0.008 0.000 1.066 232 M CA 1.582 56.887 55.300 0.009 0.000 1.123 232 M CB -1.474 31.131 32.600 0.009 0.000 1.388 232 M HN 0.545 nan 8.290 nan 0.000 0.425 233 D N 0.859 121.264 120.400 0.007 0.000 2.104 233 D HA -0.174 4.466 4.640 0.000 0.000 0.194 233 D C 1.644 177.948 176.300 0.006 0.000 0.994 233 D CA 1.386 55.389 54.000 0.007 0.000 0.830 233 D CB -0.002 40.801 40.800 0.006 0.000 0.959 233 D HN 0.226 nan 8.370 nan 0.000 0.452 234 N N -0.027 118.677 118.700 0.006 0.000 2.188 234 N HA -0.079 4.661 4.740 0.000 0.000 0.184 234 N C 1.706 177.220 175.510 0.006 0.000 1.018 234 N CA 1.208 54.261 53.050 0.006 0.000 0.858 234 N CB -0.433 38.057 38.487 0.006 0.000 0.989 234 N HN 0.288 nan 8.380 nan 0.000 0.426 235 A N 0.369 123.193 122.820 0.008 0.000 1.902 235 A HA -0.104 4.216 4.320 0.000 0.000 0.217 235 A C 2.481 180.069 177.584 0.006 0.000 1.181 235 A CA 1.791 53.833 52.037 0.008 0.000 0.623 235 A CB -0.876 18.130 19.000 0.010 0.000 0.818 235 A HN 0.292 nan 8.150 nan 0.000 0.443 236 S N -0.761 114.942 115.700 0.006 0.000 2.399 236 S HA -0.146 4.324 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 1.721 59.924 58.200 0.004 0.000 0.983 236 S CB -0.276 62.927 63.200 0.005 0.000 0.803 236 S HN 0.604 nan 8.310 nan 0.000 0.480 237 K N 0.787 121.189 120.400 0.004 0.000 2.062 237 K HA 0.031 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 1.294 57.583 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 1.120 119.822 118.700 0.004 0.000 2.166 238 N HA -0.131 4.609 4.740 0.000 0.000 0.186 238 N C 1.681 177.194 175.510 0.004 0.000 1.019 238 N CA 1.290 54.343 53.050 0.004 0.000 0.856 238 N CB -0.311 38.180 38.487 0.005 0.000 0.993 238 N HN 0.171 nan 8.380 nan 0.000 0.426 239 A N 0.290 123.112 122.820 0.003 0.000 1.902 239 A HA -0.132 4.188 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 1.914 53.952 52.037 0.002 0.000 0.623 239 A CB -0.969 18.032 19.000 0.001 0.000 0.818 239 A HN 0.309 nan 8.150 nan 0.000 0.443 240 S N -0.395 115.305 115.700 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 0.185 120.386 120.200 0.003 0.000 2.153 241 E HA -0.145 4.205 4.350 0.000 0.000 0.194 241 E C 2.072 178.675 176.600 0.006 0.000 0.988 241 E CA 1.200 57.603 56.400 0.004 0.000 0.811 241 E CB -0.190 29.513 29.700 0.005 0.000 0.746 241 E HN 0.585 nan 8.360 nan 0.000 0.466 242 M N 0.460 120.063 119.600 0.005 0.000 2.200 242 M HA -0.096 4.384 4.480 0.000 0.000 0.265 242 M C 2.006 178.310 176.300 0.006 0.000 1.066 242 M CA 1.225 56.529 55.300 0.007 0.000 1.127 242 M CB 0.117 32.721 32.600 0.006 0.000 1.379 242 M HN 0.063 nan 8.290 nan 0.000 0.420 243 I N 0.738 121.308 120.570 0.000 0.000 2.163 243 I HA -0.346 3.824 4.170 0.000 0.000 0.243 243 I C 1.749 177.865 176.117 -0.002 0.000 1.085 243 I CA 1.419 62.715 61.300 -0.007 0.000 1.347 243 I CB -0.631 37.361 38.000 -0.014 0.000 1.044 243 I HN 0.285 nan 8.210 nan 0.000 0.408 244 D N 0.787 121.188 120.400 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 1.288 55.293 54.000 0.009 0.000 0.830 244 D CB -0.324 40.481 40.800 0.008 0.000 0.959 244 D HN 0.285 nan 8.370 nan 0.000 0.452 245 K N 0.476 120.886 120.400 0.018 0.000 2.057 245 K HA -0.098 4.222 4.320 0.000 0.000 0.207 245 K C 2.241 178.863 176.600 0.037 0.000 1.049 245 K CA 0.767 57.068 56.287 0.024 0.000 0.931 245 K CB -0.178 32.334 32.500 0.019 0.000 0.714 245 K HN 0.113 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 1.380 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 0.271 114.857 114.554 0.055 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 63.304 62.100 0.067 0.000 1.139 247 T CB -0.182 68.691 68.868 0.010 0.000 0.867 247 T HN 0.185 nan 8.240 nan 0.000 0.454 248 L N 0.599 121.873 121.223 0.085 0.000 2.056 248 L HA -0.093 4.248 4.340 0.000 0.000 0.207 248 L C 2.950 179.869 176.870 0.082 0.000 1.078 248 L CA 1.170 56.054 54.840 0.075 0.000 0.749 248 L CB -1.142 40.944 42.059 0.045 0.000 0.901 248 L HN 0.244 nan 8.230 nan 0.000 0.433 249 T N -0.078 114.527 114.554 0.084 0.000 2.684 249 T HA -0.240 4.110 4.350 0.000 0.000 0.267 249 T C 1.630 176.382 174.700 0.086 0.000 1.036 249 T CA 1.596 63.738 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 0.210 nan 8.240 nan 0.000 0.436 250 F N 2.765 122.716 119.950 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 1.469 59.470 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 0.261 119.064 118.700 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 1.000 54.099 53.050 0.082 0.000 0.861 251 N CB -0.333 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 0.152 120.645 120.500 -0.011 0.000 2.081 252 R HA -0.027 4.313 4.340 0.000 0.000 0.235 252 R C 1.956 178.214 176.300 -0.070 0.000 1.131 252 R CA 1.494 57.577 56.100 -0.029 0.000 0.960 252 R CB -0.523 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 0.691 115.178 114.554 -0.113 0.000 2.777 253 T HA -0.142 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 63.098 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 1.002 121.316 120.500 -0.309 0.000 2.096 254 R HA -0.175 4.165 4.340 0.000 0.000 0.240 254 R C 2.457 178.677 176.300 -0.134 0.000 1.139 254 R CA 1.793 57.724 56.100 -0.282 0.000 0.952 254 R CB -0.201 29.913 30.300 -0.310 0.000 0.854 254 R HN 0.503 nan 8.270 nan 0.000 0.436 255 Q N -0.560 119.186 119.800 -0.091 0.000 2.079 255 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 255 Q C 2.185 178.155 176.000 -0.050 0.000 0.974 255 Q CA 1.483 57.255 55.803 -0.051 0.000 0.840 255 Q CB -0.104 28.615 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 1.354 53.362 52.037 -0.047 0.000 0.627 256 A CB -0.779 18.193 19.000 -0.047 0.000 0.818 256 A HN 0.215 nan 8.150 nan 0.000 0.445 257 V N 0.166 120.041 119.914 -0.065 0.000 2.287 257 V HA -0.290 3.830 4.120 0.000 0.000 0.248 257 V C 2.433 178.501 176.094 -0.043 0.000 1.053 257 V CA 2.180 64.445 62.300 -0.059 0.000 1.027 257 V CB -0.633 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 -0.043 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 1.924 63.206 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 0.495 115.035 114.554 -0.024 0.000 2.708 259 T HA -0.196 4.154 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 1.325 63.414 62.100 -0.018 0.000 1.146 259 T CB -0.188 68.669 68.868 -0.018 0.000 0.865 259 T HN 0.262 nan 8.240 nan 0.000 0.435 260 K N 0.712 121.099 120.400 -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 1.366 57.642 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 0.566 120.756 120.200 -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 0.841 57.233 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 1.133 122.349 121.223 -0.011 0.000 2.056 262 L HA -0.096 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 56.231 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 3.887 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 -0.194 37.801 38.000 -0.008 0.000 1.065 263 I HN 0.342 nan 8.210 nan 0.000 0.418 264 E N 0.841 121.036 120.200 -0.008 0.000 2.106 264 E HA -0.176 4.175 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 1.161 57.557 56.400 -0.007 0.000 0.806 264 E CB -0.023 29.673 29.700 -0.008 0.000 0.750 264 E HN 0.496 nan 8.360 nan 0.000 0.458 265 I N 1.010 121.577 120.570 -0.006 0.000 2.202 265 I HA -0.250 3.920 4.170 0.000 0.000 0.242 265 I C 2.189 178.304 176.117 -0.004 0.000 1.091 265 I CA 0.633 61.930 61.300 -0.005 0.000 1.368 265 I CB -0.175 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 0.537 121.104 120.570 -0.004 0.000 2.226 266 I HA -0.243 3.927 4.170 0.000 0.000 0.245 266 I C 2.664 178.779 176.117 -0.004 0.000 1.100 266 I CA 1.545 62.843 61.300 -0.004 0.000 1.374 266 I CB -1.348 36.649 38.000 -0.004 0.000 1.057 266 I HN 0.167 nan 8.210 nan 0.000 0.413 267 S N 0.859 116.556 115.700 -0.004 0.000 2.382 267 S HA -0.089 4.381 4.470 0.000 0.000 0.228 267 S C 2.129 176.727 174.600 -0.003 0.000 1.027 267 S CA 1.233 59.431 58.200 -0.004 0.000 0.991 267 S CB -0.661 62.536 63.200 -0.004 0.000 0.823 267 S HN 0.611 nan 8.310 nan 0.000 0.469 268 G N 1.110 109.908 108.800 -0.003 0.000 2.403 268 G HA2 0.047 4.007 3.960 0.000 0.000 0.216 268 G HA3 0.047 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 0.757 45.855 45.100 -0.003 0.000 0.784 268 G HN 0.565 nan 8.290 nan 0.000 0.538 269 A N 1.082 123.901 122.820 -0.003 0.000 1.897 269 A HA 0.417 4.737 4.320 0.000 0.000 0.215 269 A C 2.737 180.319 177.584 -0.002 0.000 1.181 269 A CA 1.882 53.918 52.037 -0.002 0.000 0.620 269 A CB -0.620 18.378 19.000 -0.002 0.000 0.821 269 A HN 0.677 nan 8.150 nan 0.000 0.443 270 A N -1.331 121.487 122.820 -0.002 0.000 2.015 270 A HA 0.490 4.810 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 53.832 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