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 1h8e_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYGVGSLA DATA SEQUENCE LYEKADIXXX XXXXXXLIIG VSSDRGLCGA IHSSVAKQMK SEAANLXXXX DATA SEQUENCE KEVKIIGVGD KIRSILHXXX XXXXXXTFKE VGRRPPTFGD ASVIALELLN DATA SEQUENCE XXXXXXEGSI IFNRFRSVIS YKTEEKPIFS LDTISSAESM SIYDDIDADV DATA SEQUENCE LRNYQEYSLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL 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 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 T N 0.190 114.764 114.554 0.034 0.000 2.937 2 T HA 0.520 4.870 4.350 0.000 0.000 0.297 2 T C 1.221 175.967 174.700 0.076 0.000 0.991 2 T CA -0.399 61.722 62.100 0.035 0.000 0.990 2 T CB 0.443 69.329 68.868 0.030 0.000 0.991 2 T HN 0.484 nan 8.240 nan 0.000 0.440 3 L N 1.754 123.023 121.223 0.077 0.000 2.095 3 L HA -0.261 4.079 4.340 0.000 0.000 0.229 3 L C 2.712 179.734 176.870 0.254 0.000 1.097 3 L CA 2.239 57.196 54.840 0.195 0.000 0.813 3 L CB -0.672 41.455 42.059 0.112 0.000 0.907 3 L HN 0.643 nan 8.230 nan 0.000 0.445 4 K N 0.369 120.851 120.400 0.136 0.000 1.973 4 K HA -0.185 4.135 4.320 0.000 0.000 0.212 4 K C 1.710 178.351 176.600 0.068 0.000 1.047 4 K CA 1.939 58.281 56.287 0.091 0.000 0.937 4 K CB -0.418 32.117 32.500 0.057 0.000 0.721 4 K HN 0.221 nan 8.250 nan 0.000 0.440 5 D N 0.307 120.743 120.400 0.060 0.000 2.126 5 D HA -0.208 4.432 4.640 0.000 0.000 0.190 5 D C 2.047 178.378 176.300 0.051 0.000 1.001 5 D CA 1.737 55.764 54.000 0.045 0.000 0.841 5 D CB -0.269 40.555 40.800 0.041 0.000 0.949 5 D HN 0.297 nan 8.370 nan 0.000 0.446 6 I N 0.845 121.470 120.570 0.092 0.000 2.208 6 I HA -0.262 3.908 4.170 0.000 0.000 0.245 6 I C 2.400 178.538 176.117 0.036 0.000 1.097 6 I CA 1.151 62.515 61.300 0.108 0.000 1.363 6 I CB -0.341 37.800 38.000 0.236 0.000 1.051 6 I HN -0.005 nan 8.210 nan 0.000 0.413 7 T N 0.286 114.847 114.554 0.011 0.000 2.684 7 T HA -0.185 4.165 4.350 0.000 0.000 0.267 7 T C 2.039 176.687 174.700 -0.087 0.000 1.036 7 T CA 1.313 63.330 62.100 -0.139 0.000 1.148 7 T CB -0.225 68.582 68.868 -0.102 0.000 0.863 7 T HN 0.293 nan 8.240 nan 0.000 0.436 8 R N 0.424 120.905 120.500 -0.031 0.000 2.073 8 R HA -0.021 4.319 4.340 0.000 0.000 0.234 8 R C 2.690 178.973 176.300 -0.028 0.000 1.134 8 R CA 1.420 57.505 56.100 -0.026 0.000 0.952 8 R CB -0.234 30.062 30.300 -0.007 0.000 0.850 8 R HN 0.139 nan 8.270 nan 0.000 0.433 9 R N 0.832 121.323 120.500 -0.015 0.000 2.127 9 R HA -0.131 4.209 4.340 0.000 0.000 0.238 9 R C 1.956 178.242 176.300 -0.024 0.000 1.134 9 R CA 1.100 57.194 56.100 -0.011 0.000 0.975 9 R CB -0.478 29.825 30.300 0.004 0.000 0.865 9 R HN 0.121 nan 8.270 nan 0.000 0.447 10 L N 0.591 121.786 121.223 -0.046 0.000 2.072 10 L HA -0.036 4.304 4.340 0.000 0.000 0.205 10 L C 1.650 178.482 176.870 -0.062 0.000 1.079 10 L CA 1.869 56.671 54.840 -0.064 0.000 0.752 10 L CB -0.337 41.650 42.059 -0.120 0.000 0.906 10 L HN 0.125 nan 8.230 nan 0.000 0.436 11 K N -1.056 119.303 120.400 -0.068 0.000 2.057 11 K HA -0.121 4.199 4.320 0.000 0.000 0.206 11 K C 2.267 178.847 176.600 -0.034 0.000 1.050 11 K CA 1.492 57.747 56.287 -0.054 0.000 0.935 11 K CB -0.349 32.119 32.500 -0.054 0.000 0.715 11 K HN 0.470 nan 8.250 nan 0.000 0.439 12 S N 1.480 117.163 115.700 -0.028 0.000 2.356 12 S HA -0.124 4.346 4.470 0.000 0.000 0.223 12 S C 2.035 176.626 174.600 -0.015 0.000 1.032 12 S CA 0.907 59.096 58.200 -0.018 0.000 1.005 12 S CB -0.298 62.894 63.200 -0.013 0.000 0.867 12 S HN 0.097 nan 8.310 nan 0.000 0.449 13 I N 1.925 122.486 120.570 -0.015 0.000 2.423 13 I HA -0.081 4.089 4.170 0.000 0.000 0.254 13 I C 2.405 178.515 176.117 -0.012 0.000 1.151 13 I CA 1.310 62.604 61.300 -0.010 0.000 1.421 13 I CB -1.168 36.827 38.000 -0.008 0.000 1.079 13 I HN 0.419 nan 8.210 nan 0.000 0.431 14 K N 0.849 121.238 120.400 -0.018 0.000 2.217 14 K HA -0.169 4.152 4.320 0.000 0.000 0.202 14 K C 1.882 178.474 176.600 -0.014 0.000 1.051 14 K CA 1.187 57.463 56.287 -0.018 0.000 0.952 14 K CB -0.081 32.404 32.500 -0.026 0.000 0.736 14 K HN 0.363 nan 8.250 nan 0.000 0.453 15 N N 1.675 120.367 118.700 -0.013 0.000 2.062 15 N HA -0.168 4.572 4.740 0.000 0.000 0.191 15 N C 1.600 177.106 175.510 -0.006 0.000 1.042 15 N CA 1.536 54.581 53.050 -0.010 0.000 0.845 15 N CB -0.453 38.029 38.487 -0.010 0.000 1.024 15 N HN -0.003 nan 8.380 nan 0.000 0.424 16 I N 0.981 121.548 120.570 -0.005 0.000 2.143 16 I HA -0.333 3.837 4.170 0.000 0.000 0.245 16 I C 2.607 178.724 176.117 -0.000 0.000 1.068 16 I CA 1.902 63.201 61.300 -0.002 0.000 1.326 16 I CB -1.164 36.836 38.000 -0.001 0.000 1.028 16 I HN 0.483 nan 8.210 nan 0.000 0.412 17 Q N 1.520 121.319 119.800 -0.002 0.000 2.050 17 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 17 Q C 2.311 178.311 176.000 0.000 0.000 0.980 17 Q CA 2.252 58.055 55.803 -0.000 0.000 0.840 17 Q CB -0.145 28.591 28.738 -0.002 0.000 0.898 17 Q HN 0.413 nan 8.270 nan 0.000 0.424 18 K N 0.102 120.501 120.400 -0.002 0.000 2.063 18 K HA -0.179 4.141 4.320 0.000 0.000 0.208 18 K C 1.978 178.579 176.600 0.002 0.000 1.048 18 K CA 1.720 58.007 56.287 -0.001 0.000 0.928 18 K CB -0.212 32.286 32.500 -0.003 0.000 0.713 18 K HN 0.339 nan 8.250 nan 0.000 0.442 19 I N 1.048 121.619 120.570 0.001 0.000 2.163 19 I HA -0.281 3.889 4.170 0.000 0.000 0.240 19 I C 2.511 178.631 176.117 0.005 0.000 1.081 19 I CA 1.883 63.184 61.300 0.003 0.000 1.353 19 I CB -0.603 37.398 38.000 0.002 0.000 1.054 19 I HN 0.482 nan 8.210 nan 0.000 0.407 20 T N -1.270 113.287 114.554 0.006 0.000 2.833 20 T HA -0.174 4.176 4.350 0.000 0.000 0.269 20 T C 1.910 176.615 174.700 0.009 0.000 1.054 20 T CA 0.871 62.975 62.100 0.008 0.000 1.135 20 T CB -0.227 68.645 68.868 0.008 0.000 0.869 20 T HN 0.151 nan 8.240 nan 0.000 0.466 21 K N 1.553 121.958 120.400 0.007 0.000 2.057 21 K HA -0.058 4.262 4.320 0.000 0.000 0.207 21 K C 3.021 179.627 176.600 0.011 0.000 1.049 21 K CA 1.644 57.936 56.287 0.009 0.000 0.931 21 K CB -0.641 31.864 32.500 0.007 0.000 0.714 21 K HN 0.686 nan 8.250 nan 0.000 0.440 22 S N 1.111 116.816 115.700 0.009 0.000 2.356 22 S HA -0.136 4.334 4.470 0.000 0.000 0.223 22 S C 2.201 176.809 174.600 0.013 0.000 1.032 22 S CA 1.080 59.286 58.200 0.010 0.000 1.005 22 S CB -0.393 62.811 63.200 0.008 0.000 0.867 22 S HN 0.175 nan 8.310 nan 0.000 0.449 23 M N 1.648 121.255 119.600 0.012 0.000 2.195 23 M HA -0.147 4.333 4.480 0.000 0.000 0.260 23 M C 2.512 178.822 176.300 0.018 0.000 1.066 23 M CA 1.805 57.114 55.300 0.014 0.000 1.089 23 M CB -0.401 32.207 32.600 0.013 0.000 1.377 23 M HN 0.476 nan 8.290 nan 0.000 0.411 24 K N 0.423 120.833 120.400 0.017 0.000 2.025 24 K HA -0.159 4.161 4.320 0.000 0.000 0.207 24 K C 1.948 178.565 176.600 0.028 0.000 1.049 24 K CA 1.259 57.558 56.287 0.020 0.000 0.933 24 K CB 0.046 32.556 32.500 0.017 0.000 0.714 24 K HN 0.220 nan 8.250 nan 0.000 0.438 25 M N 0.933 120.548 119.600 0.025 0.000 2.108 25 M HA -0.154 4.326 4.480 0.000 0.000 0.261 25 M C 2.331 178.650 176.300 0.032 0.000 1.066 25 M CA 1.146 56.464 55.300 0.029 0.000 1.107 25 M CB -0.755 31.858 32.600 0.021 0.000 1.356 25 M HN 0.043 nan 8.290 nan 0.000 0.406 26 V N 0.761 120.690 119.914 0.026 0.000 2.214 26 V HA -0.302 3.818 4.120 0.000 0.000 0.245 26 V C 2.722 178.838 176.094 0.037 0.000 1.047 26 V CA 2.222 64.537 62.300 0.025 0.000 0.998 26 V CB -1.454 30.380 31.823 0.018 0.000 0.633 26 V HN 0.524 nan 8.190 nan 0.000 0.446 27 A N 0.125 122.969 122.820 0.040 0.000 1.906 27 A HA -0.388 3.932 4.320 0.000 0.000 0.222 27 A C 2.429 180.076 177.584 0.105 0.000 1.282 27 A CA 3.567 55.637 52.037 0.056 0.000 0.675 27 A CB -1.362 17.661 19.000 0.038 0.000 0.838 27 A HN 0.804 nan 8.150 nan 0.000 0.469 28 A N -0.734 122.150 122.820 0.105 0.000 1.903 28 A HA 0.017 4.337 4.320 0.000 0.000 0.219 28 A C 2.584 180.263 177.584 0.159 0.000 1.191 28 A CA 3.082 55.226 52.037 0.178 0.000 0.638 28 A CB -1.295 17.777 19.000 0.119 0.000 0.823 28 A HN 1.437 nan 8.150 nan 0.000 0.451 29 A N -0.307 122.556 122.820 0.073 0.000 1.841 29 A HA -0.203 4.117 4.320 0.000 0.000 0.216 29 A C 2.102 179.683 177.584 -0.005 0.000 1.199 29 A CA 1.953 54.002 52.037 0.021 0.000 0.621 29 A CB -0.633 18.373 19.000 0.011 0.000 0.835 29 A HN 0.543 nan 8.150 nan 0.000 0.445 30 K N -1.588 118.821 120.400 0.015 0.000 2.113 30 K HA -0.221 4.099 4.320 0.000 0.000 0.208 30 K C 1.970 178.564 176.600 -0.010 0.000 1.047 30 K CA 1.881 58.167 56.287 -0.003 0.000 0.928 30 K CB -0.443 32.064 32.500 0.011 0.000 0.716 30 K HN 0.698 nan 8.250 nan 0.000 0.446 31 Y N 1.367 121.637 120.300 -0.049 0.000 2.200 31 Y HA -0.160 4.390 4.550 0.000 0.000 0.290 31 Y C 2.165 178.013 175.900 -0.087 0.000 1.137 31 Y CA 0.974 59.030 58.100 -0.073 0.000 1.163 31 Y CB -0.532 37.900 38.460 -0.046 0.000 0.988 31 Y HN 0.018 nan 8.280 nan 0.000 0.518 32 A N 1.362 123.889 122.820 -0.489 0.000 1.873 32 A HA -0.237 4.083 4.320 0.000 0.000 0.218 32 A C 2.380 179.723 177.584 -0.401 0.000 1.193 32 A CA 2.186 53.913 52.037 -0.518 0.000 0.629 32 A CB -0.820 18.056 19.000 -0.206 0.000 0.826 32 A HN 0.562 nan 8.150 nan 0.000 0.447 33 R N -0.971 119.384 120.500 -0.241 0.000 2.096 33 R HA -0.108 4.232 4.340 0.000 0.000 0.229 33 R C 2.586 178.763 176.300 -0.204 0.000 1.134 33 R CA 1.343 57.338 56.100 -0.174 0.000 0.917 33 R CB -0.766 29.471 30.300 -0.106 0.000 0.832 33 R HN 0.509 nan 8.270 nan 0.000 0.430 34 A N 1.471 124.177 122.820 -0.190 0.000 1.969 34 A HA -0.354 3.966 4.320 0.000 0.000 0.223 34 A C 2.050 179.485 177.584 -0.248 0.000 1.218 34 A CA 2.334 54.265 52.037 -0.177 0.000 0.667 34 A CB -0.735 18.188 19.000 -0.127 0.000 0.826 34 A HN 0.519 nan 8.150 nan 0.000 0.472 35 E N -0.177 119.781 120.200 -0.403 0.000 2.118 35 E HA -0.207 4.143 4.350 0.000 0.000 0.195 35 E C 2.102 178.550 176.600 -0.255 0.000 0.992 35 E CA 1.854 57.978 56.400 -0.459 0.000 0.804 35 E CB -0.219 29.067 29.700 -0.689 0.000 0.741 35 E HN 0.681 nan 8.360 nan 0.000 0.458 36 R N 0.125 120.500 120.500 -0.208 0.000 2.056 36 R HA -0.009 4.331 4.340 0.000 0.000 0.227 36 R C 2.410 178.662 176.300 -0.079 0.000 1.149 36 R CA 1.469 57.498 56.100 -0.119 0.000 0.937 36 R CB -0.389 29.847 30.300 -0.107 0.000 0.835 36 R HN 0.263 nan 8.270 nan 0.000 0.430 37 E N 0.679 120.831 120.200 -0.081 0.000 2.448 37 E HA -0.205 4.145 4.350 0.000 0.000 0.203 37 E C 1.462 178.042 176.600 -0.034 0.000 1.046 37 E CA 0.559 56.932 56.400 -0.045 0.000 0.871 37 E CB 0.003 29.677 29.700 -0.044 0.000 0.790 37 E HN 0.103 nan 8.360 nan 0.000 0.545 38 L N 0.437 121.627 121.223 -0.054 0.000 2.416 38 L HA -0.000 4.340 4.340 0.000 0.000 0.216 38 L C 1.505 178.394 176.870 0.032 0.000 1.098 38 L CA 1.133 55.963 54.840 -0.017 0.000 0.840 38 L CB 0.174 42.202 42.059 -0.052 0.000 0.981 38 L HN -0.139 nan 8.230 nan 0.000 0.462 39 K N 0.514 120.925 120.400 0.018 0.000 2.002 39 K HA -0.089 4.231 4.320 0.000 0.000 0.209 39 K C -0.557 176.074 176.600 0.052 0.000 1.048 39 K CA 1.735 58.047 56.287 0.042 0.000 0.930 39 K CB -1.690 30.825 32.500 0.026 0.000 0.714 39 K HN 0.337 nan 8.250 nan 0.000 0.438 40 P HA -0.090 nan 4.420 nan 0.000 0.216 40 P C 1.167 178.529 177.300 0.105 0.000 1.153 40 P CA 1.575 64.714 63.100 0.064 0.000 0.844 40 P CB 0.021 31.749 31.700 0.048 0.000 0.787 41 A N 0.189 123.075 122.820 0.110 0.000 2.015 41 A HA -0.149 4.171 4.320 0.000 0.000 0.219 41 A C 2.479 180.119 177.584 0.094 0.000 1.163 41 A CA 1.270 53.415 52.037 0.179 0.000 0.646 41 A CB -1.130 17.936 19.000 0.110 0.000 0.806 41 A HN 0.053 nan 8.150 nan 0.000 0.448 42 R N -0.569 119.953 120.500 0.037 0.000 2.090 42 R HA -0.024 4.316 4.340 0.000 0.000 0.228 42 R C 1.876 178.108 176.300 -0.113 0.000 1.110 42 R CA 1.344 57.395 56.100 -0.081 0.000 0.973 42 R CB -0.257 30.095 30.300 0.086 0.000 0.869 42 R HN 0.301 nan 8.270 nan 0.000 0.440 43 V N 0.339 120.256 119.914 0.005 0.000 2.261 43 V HA -0.286 3.834 4.120 0.000 0.000 0.246 43 V C 1.957 178.064 176.094 0.021 0.000 1.047 43 V CA 2.007 64.318 62.300 0.018 0.000 1.015 43 V CB -0.726 31.130 31.823 0.054 0.000 0.642 43 V HN 0.403 nan 8.190 nan 0.000 0.446 44 Y N 1.615 121.890 120.300 -0.043 0.000 2.207 44 Y HA -0.207 4.343 4.550 0.000 0.000 0.287 44 Y C 2.251 178.107 175.900 -0.073 0.000 1.156 44 Y CA 1.982 60.069 58.100 -0.022 0.000 1.182 44 Y CB -0.609 37.872 38.460 0.036 0.000 0.979 44 Y HN 0.210 nan 8.280 nan 0.000 0.521 45 G N -1.025 107.722 108.800 -0.088 0.000 2.396 45 G HA2 -0.167 3.793 3.960 0.000 0.000 0.214 45 G HA3 -0.167 3.793 3.960 0.000 0.000 0.214 45 G C 1.664 176.345 174.900 -0.365 0.000 1.166 45 G CA 0.912 45.782 45.100 -0.383 0.000 0.793 45 G HN 0.340 nan 8.290 nan 0.000 0.533 46 V N 1.762 121.472 119.914 -0.340 0.000 2.261 46 V HA -0.098 4.022 4.120 0.000 0.000 0.246 46 V C 3.196 179.262 176.094 -0.046 0.000 1.047 46 V CA 2.142 64.371 62.300 -0.118 0.000 1.015 46 V CB -1.113 30.676 31.823 -0.057 0.000 0.642 46 V HN 0.423 nan 8.190 nan 0.000 0.446 47 G N -1.130 107.624 108.800 -0.076 0.000 2.503 47 G HA2 -0.368 3.592 3.960 0.000 0.000 0.221 47 G HA3 -0.368 3.592 3.960 0.000 0.000 0.221 47 G C 1.892 176.757 174.900 -0.058 0.000 1.131 47 G CA 1.508 46.571 45.100 -0.062 0.000 0.756 47 G HN 0.533 nan 8.290 nan 0.000 0.572 48 S N -0.530 115.101 115.700 -0.115 0.000 2.489 48 S HA 0.179 4.649 4.470 0.000 0.000 0.228 48 S C 2.113 176.798 174.600 0.141 0.000 0.995 48 S CA 0.232 58.400 58.200 -0.052 0.000 0.934 48 S CB -0.138 62.962 63.200 -0.167 0.000 0.771 48 S HN 0.325 nan 8.310 nan 0.000 0.522 49 L N 0.774 122.090 121.223 0.155 0.000 2.567 49 L HA 0.280 4.620 4.340 0.000 0.000 0.225 49 L C 2.599 179.672 176.870 0.339 0.000 1.119 49 L CA 0.518 55.549 54.840 0.317 0.000 0.871 49 L CB -0.441 41.754 42.059 0.226 0.000 1.036 49 L HN 0.351 nan 8.230 nan 0.000 0.459 50 A N 0.700 123.626 122.820 0.176 0.000 1.908 50 A HA -0.257 4.063 4.320 0.000 0.000 0.218 50 A C 2.189 179.806 177.584 0.055 0.000 1.181 50 A CA 1.649 53.753 52.037 0.112 0.000 0.627 50 A CB -0.579 18.460 19.000 0.066 0.000 0.818 50 A HN 0.356 nan 8.150 nan 0.000 0.445 51 L N -1.303 119.878 121.223 -0.070 0.000 2.189 51 L HA -0.198 4.142 4.340 0.000 0.000 0.214 51 L C 2.118 178.724 176.870 -0.439 0.000 1.097 51 L CA 1.927 56.568 54.840 -0.333 0.000 0.764 51 L CB -0.520 41.187 42.059 -0.587 0.000 0.900 51 L HN 0.544 nan 8.230 nan 0.000 0.436 52 Y N -1.488 118.879 120.300 0.111 0.000 2.448 52 Y HA 0.047 4.597 4.550 0.000 0.000 0.289 52 Y C 2.427 178.394 175.900 0.111 0.000 1.114 52 Y CA 0.284 58.455 58.100 0.118 0.000 1.235 52 Y CB -0.333 38.278 38.460 0.252 0.000 1.045 52 Y HN 0.119 nan 8.280 nan 0.000 0.554 53 E N 0.974 121.311 120.200 0.228 0.000 2.028 53 E HA -0.130 4.220 4.350 0.000 0.000 0.191 53 E C 1.800 178.459 176.600 0.099 0.000 0.988 53 E CA 1.010 57.504 56.400 0.157 0.000 0.799 53 E CB -0.161 29.621 29.700 0.136 0.000 0.755 53 E HN 0.374 nan 8.360 nan 0.000 0.447 54 K N 0.287 120.730 120.400 0.071 0.000 2.288 54 K HA 0.087 4.407 4.320 0.000 0.000 0.201 54 K C 0.678 177.308 176.600 0.050 0.000 1.048 54 K CA 0.445 56.764 56.287 0.054 0.000 0.956 54 K CB 0.324 32.857 32.500 0.054 0.000 0.746 54 K HN -0.012 nan 8.250 nan 0.000 0.461 55 A N 1.893 124.731 122.820 0.030 0.000 2.340 55 A HA 0.193 4.513 4.320 0.000 0.000 0.297 55 A C -1.035 176.552 177.584 0.005 0.000 1.195 55 A CA -0.714 51.333 52.037 0.017 0.000 0.769 55 A CB 0.753 19.753 19.000 -0.000 0.000 1.163 55 A HN -0.055 nan 8.150 nan 0.000 0.472 56 D N 3.293 123.699 120.400 0.010 0.000 2.346 56 D HA 0.259 4.899 4.640 0.000 0.000 0.267 56 D C 0.215 176.464 176.300 -0.085 0.000 1.320 56 D CA 0.813 54.813 54.000 0.001 0.000 0.951 56 D CB 0.169 40.977 40.800 0.013 0.000 1.079 56 D HN 0.476 nan 8.370 nan 0.000 0.509 68 I N 5.742 126.312 120.570 -0.001 0.000 2.378 68 I HA 0.494 4.664 4.170 0.000 0.000 0.291 68 I C -0.425 175.698 176.117 0.010 0.000 0.992 68 I CA -0.416 60.883 61.300 -0.001 0.000 1.154 68 I CB 1.636 39.635 38.000 -0.000 0.000 1.315 68 I HN 0.513 nan 8.210 nan 0.000 0.448 69 I N 5.029 125.605 120.570 0.010 0.000 2.420 69 I HA 0.388 4.558 4.170 0.000 0.000 0.282 69 I C 0.565 176.702 176.117 0.032 0.000 1.019 69 I CA -0.358 60.955 61.300 0.022 0.000 1.130 69 I CB 1.962 39.967 38.000 0.007 0.000 1.262 69 I HN 0.647 nan 8.210 nan 0.000 0.454 70 G N 5.299 114.123 108.800 0.040 0.000 2.377 70 G HA2 0.594 4.554 3.960 0.000 0.000 0.299 70 G HA3 0.594 4.554 3.960 0.000 0.000 0.299 70 G C -0.792 174.139 174.900 0.053 0.000 1.150 70 G CA -0.297 44.832 45.100 0.049 0.000 0.847 70 G HN 0.322 nan 8.290 nan 0.000 0.501 71 V N 1.786 121.737 119.914 0.061 0.000 2.482 71 V HA 0.567 4.687 4.120 0.000 0.000 0.295 71 V C 0.268 176.388 176.094 0.043 0.000 1.026 71 V CA 0.060 62.384 62.300 0.040 0.000 0.856 71 V CB 0.899 32.723 31.823 0.001 0.000 1.001 71 V HN 1.135 nan 8.190 nan 0.000 0.424 72 S N 3.761 119.492 115.700 0.053 0.000 3.865 72 S HA 0.757 5.227 4.470 0.000 0.000 0.182 72 S C 0.302 174.942 174.600 0.067 0.000 1.141 72 S CA 0.401 58.627 58.200 0.043 0.000 1.257 72 S CB 1.494 64.776 63.200 0.138 0.000 1.779 72 S HN 1.444 nan 8.310 nan 0.000 0.816 73 S N -0.199 115.615 115.700 0.190 0.000 2.714 73 S HA 0.526 4.996 4.470 0.000 0.000 0.280 73 S C -1.170 173.521 174.600 0.151 0.000 1.200 73 S CA -0.124 58.168 58.200 0.152 0.000 0.900 73 S CB 0.428 63.707 63.200 0.131 0.000 1.235 73 S HN 0.331 nan 8.310 nan 0.000 0.512 74 D N 0.069 120.522 120.400 0.088 0.000 2.324 74 D HA 0.297 4.937 4.640 0.000 0.000 0.212 74 D C 0.861 177.158 176.300 -0.005 0.000 0.984 74 D CA 0.360 54.371 54.000 0.017 0.000 0.885 74 D CB 0.162 40.972 40.800 0.017 0.000 0.996 74 D HN 0.368 nan 8.370 nan 0.000 0.505 75 R N 0.030 120.567 120.500 0.062 0.000 3.024 75 R HA 0.499 4.839 4.340 0.000 0.000 0.224 75 R C 0.231 176.622 176.300 0.151 0.000 1.490 75 R CA 0.131 56.267 56.100 0.060 0.000 1.057 75 R CB 0.877 31.206 30.300 0.048 0.000 1.723 75 R HN 0.127 nan 8.270 nan 0.000 0.520 76 G N 0.281 109.141 108.800 0.099 0.000 2.894 76 G HA2 -0.233 3.727 3.960 0.000 0.000 0.247 76 G HA3 -0.233 3.727 3.960 0.000 0.000 0.247 76 G C -0.664 174.298 174.900 0.103 0.000 1.442 76 G CA -0.252 44.901 45.100 0.088 0.000 0.897 76 G HN 0.440 nan 8.290 nan 0.000 0.550 77 L N 0.287 121.549 121.223 0.065 0.000 2.314 77 L HA 0.444 4.784 4.340 0.000 0.000 0.275 77 L C 1.165 178.061 176.870 0.043 0.000 1.068 77 L CA -0.213 54.660 54.840 0.055 0.000 0.894 77 L CB 0.312 42.392 42.059 0.036 0.000 1.275 77 L HN 1.052 nan 8.230 nan 0.000 0.432 78 C N -1.809 117.519 119.300 0.048 0.000 3.798 78 C HA 0.333 4.793 4.460 0.000 0.000 0.285 78 C C 1.893 176.891 174.990 0.013 0.000 1.968 78 C CA -0.161 58.856 59.018 -0.001 0.000 1.685 78 C CB -0.451 27.240 27.740 -0.081 0.000 3.276 78 C HN 0.859 nan 8.230 nan 0.000 0.525 79 G N 2.842 111.680 108.800 0.065 0.000 3.423 79 G HA2 -0.404 3.556 3.960 0.000 0.000 0.355 79 G HA3 -0.404 3.556 3.960 0.000 0.000 0.355 79 G C 1.780 176.732 174.900 0.087 0.000 1.761 79 G CA 2.517 47.669 45.100 0.086 0.000 1.950 79 G HN 1.664 nan 8.290 nan 0.000 1.079 80 A N -0.252 122.628 122.820 0.099 0.000 2.225 80 A HA 0.196 4.516 4.320 0.000 0.000 0.215 80 A C 2.315 180.006 177.584 0.179 0.000 1.164 80 A CA 1.578 53.701 52.037 0.142 0.000 0.710 80 A CB -0.226 18.861 19.000 0.145 0.000 0.780 80 A HN 0.432 nan 8.150 nan 0.000 0.473 81 I N -0.173 120.407 120.570 0.016 0.000 2.072 81 I HA -0.211 3.959 4.170 0.000 0.000 0.235 81 I C 2.143 178.160 176.117 -0.167 0.000 1.058 81 I CA 1.890 63.041 61.300 -0.248 0.000 1.320 81 I CB -1.644 36.049 38.000 -0.512 0.000 1.047 81 I HN 0.501 nan 8.210 nan 0.000 0.397 82 H N 0.194 119.255 119.070 -0.015 0.000 2.491 82 H HA -0.067 4.489 4.556 0.000 0.000 0.290 82 H C 2.348 177.684 175.328 0.014 0.000 1.050 82 H CA 1.269 57.315 56.048 -0.004 0.000 1.309 82 H CB -0.032 29.728 29.762 -0.003 0.000 1.392 82 H HN 0.389 nan 8.280 nan 0.000 0.554 83 S N -0.272 115.506 115.700 0.130 0.000 2.345 83 S HA -0.151 4.319 4.470 0.000 0.000 0.219 83 S C 2.244 176.885 174.600 0.068 0.000 1.031 83 S CA 0.906 59.160 58.200 0.090 0.000 0.984 83 S CB -0.404 62.840 63.200 0.073 0.000 0.874 83 S HN 0.294 nan 8.310 nan 0.000 0.451 84 S N 2.104 117.852 115.700 0.079 0.000 2.365 84 S HA -0.104 4.366 4.470 0.000 0.000 0.225 84 S C 2.014 176.636 174.600 0.038 0.000 1.039 84 S CA 1.507 59.745 58.200 0.064 0.000 1.033 84 S CB -0.928 62.347 63.200 0.127 0.000 0.887 84 S HN 0.399 nan 8.310 nan 0.000 0.447 85 V N 2.049 121.986 119.914 0.038 0.000 2.407 85 V HA -0.205 3.915 4.120 0.000 0.000 0.248 85 V C 2.681 178.793 176.094 0.029 0.000 1.055 85 V CA 1.660 63.974 62.300 0.024 0.000 1.049 85 V CB -1.306 30.537 31.823 0.033 0.000 0.662 85 V HN 0.569 nan 8.190 nan 0.000 0.455 86 A N -0.192 122.654 122.820 0.044 0.000 1.898 86 A HA -0.254 4.066 4.320 0.000 0.000 0.216 86 A C 2.300 179.895 177.584 0.019 0.000 1.181 86 A CA 2.161 54.219 52.037 0.035 0.000 0.620 86 A CB -0.470 18.556 19.000 0.044 0.000 0.819 86 A HN 0.540 nan 8.150 nan 0.000 0.442 87 K N -0.586 119.825 120.400 0.020 0.000 1.977 87 K HA -0.285 4.035 4.320 0.000 0.000 0.218 87 K C 2.317 178.916 176.600 -0.001 0.000 1.051 87 K CA 2.120 58.412 56.287 0.008 0.000 0.953 87 K CB -0.312 32.193 32.500 0.008 0.000 0.727 87 K HN 0.513 nan 8.250 nan 0.000 0.445 88 Q N -0.181 119.615 119.800 -0.006 0.000 2.234 88 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 88 Q C 2.048 178.039 176.000 -0.014 0.000 0.980 88 Q CA 1.577 57.369 55.803 -0.017 0.000 0.869 88 Q CB 0.064 28.782 28.738 -0.032 0.000 0.912 88 Q HN 0.429 nan 8.270 nan 0.000 0.436 89 M N 0.224 119.821 119.600 -0.005 0.000 2.123 89 M HA -0.156 4.324 4.480 0.000 0.000 0.263 89 M C 2.170 178.467 176.300 -0.005 0.000 1.069 89 M CA 1.607 56.906 55.300 -0.003 0.000 1.133 89 M CB -0.194 32.410 32.600 0.007 0.000 1.356 89 M HN 0.171 nan 8.290 nan 0.000 0.415 90 K N -0.162 120.235 120.400 -0.004 0.000 2.032 90 K HA -0.164 4.156 4.320 0.000 0.000 0.209 90 K C 2.008 178.602 176.600 -0.010 0.000 1.048 90 K CA 2.028 58.311 56.287 -0.007 0.000 0.927 90 K CB -0.872 31.624 32.500 -0.006 0.000 0.712 90 K HN 0.235 nan 8.250 nan 0.000 0.441 91 S N 1.257 116.951 115.700 -0.010 0.000 2.368 91 S HA -0.231 4.239 4.470 0.000 0.000 0.226 91 S C 1.935 176.528 174.600 -0.012 0.000 1.044 91 S CA 1.632 59.825 58.200 -0.012 0.000 1.062 91 S CB -0.280 62.911 63.200 -0.014 0.000 0.931 91 S HN 0.409 nan 8.310 nan 0.000 0.440 92 E N 1.759 121.951 120.200 -0.013 0.000 2.001 92 E HA -0.049 4.301 4.350 0.000 0.000 0.195 92 E C 2.662 179.255 176.600 -0.011 0.000 1.002 92 E CA 1.322 57.714 56.400 -0.013 0.000 0.819 92 E CB -1.375 28.315 29.700 -0.016 0.000 0.769 92 E HN 0.647 nan 8.360 nan 0.000 0.454 93 A N 1.637 124.451 122.820 -0.010 0.000 1.985 93 A HA -0.282 4.038 4.320 0.000 0.000 0.223 93 A C 2.388 179.966 177.584 -0.010 0.000 1.189 93 A CA 2.944 54.975 52.037 -0.010 0.000 0.658 93 A CB -0.762 18.231 19.000 -0.012 0.000 0.820 93 A HN 0.312 nan 8.150 nan 0.000 0.464 94 A N -0.268 122.546 122.820 -0.011 0.000 1.840 94 A HA -0.133 4.187 4.320 0.000 0.000 0.214 94 A C 1.760 179.339 177.584 -0.008 0.000 1.198 94 A CA 1.431 53.462 52.037 -0.010 0.000 0.608 94 A CB -0.590 18.404 19.000 -0.010 0.000 0.839 94 A HN 0.512 nan 8.150 nan 0.000 0.443 95 N N -0.038 118.658 118.700 -0.008 0.000 2.651 95 N HA 0.010 4.750 4.740 0.000 0.000 0.193 95 N C 0.245 175.753 175.510 -0.004 0.000 1.149 95 N CA 0.711 53.757 53.050 -0.006 0.000 0.933 95 N CB -0.330 38.153 38.487 -0.006 0.000 0.974 95 N HN 0.495 nan 8.380 nan 0.000 0.448 102 E N 1.102 121.304 120.200 0.004 0.000 4.236 102 E HA 0.109 4.459 4.350 0.000 0.000 0.367 102 E C -2.077 174.525 176.600 0.004 0.000 1.096 102 E CA -0.356 56.047 56.400 0.004 0.000 0.849 102 E CB 1.116 30.820 29.700 0.007 0.000 1.173 102 E HN -0.016 nan 8.360 nan 0.000 0.561 103 V N 4.035 123.950 119.914 0.001 0.000 2.735 103 V HA 0.697 4.817 4.120 0.000 0.000 0.310 103 V C -0.463 175.633 176.094 0.002 0.000 1.061 103 V CA -0.845 61.456 62.300 0.001 0.000 0.913 103 V CB 2.112 33.933 31.823 -0.003 0.000 1.005 103 V HN 0.464 nan 8.190 nan 0.000 0.428 104 K N 4.276 124.678 120.400 0.005 0.000 2.615 104 K HA 0.640 4.960 4.320 0.000 0.000 0.249 104 K C -1.441 175.165 176.600 0.010 0.000 0.977 104 K CA -0.253 56.038 56.287 0.007 0.000 0.833 104 K CB 2.486 34.991 32.500 0.009 0.000 1.208 104 K HN 0.577 nan 8.250 nan 0.000 0.443 105 I N 3.108 123.685 120.570 0.012 0.000 3.133 105 I HA 0.583 4.753 4.170 0.000 0.000 0.311 105 I C -0.080 176.055 176.117 0.029 0.000 1.072 105 I CA -1.275 60.036 61.300 0.018 0.000 1.015 105 I CB 1.732 39.741 38.000 0.014 0.000 1.233 105 I HN 0.371 nan 8.210 nan 0.000 0.473 106 I N 0.707 121.303 120.570 0.043 0.000 2.827 106 I HA 0.584 4.754 4.170 0.000 0.000 0.298 106 I C -0.458 175.705 176.117 0.077 0.000 1.235 106 I CA -0.581 60.762 61.300 0.073 0.000 1.021 106 I CB 2.330 40.403 38.000 0.120 0.000 1.259 106 I HN 0.623 nan 8.210 nan 0.000 0.427 107 G N 2.621 111.479 108.800 0.096 0.000 2.591 107 G HA2 0.611 4.571 3.960 0.000 0.000 0.306 107 G HA3 0.611 4.571 3.960 0.000 0.000 0.306 107 G C -1.053 173.936 174.900 0.148 0.000 1.334 107 G CA -0.625 44.530 45.100 0.092 0.000 0.981 107 G HN 0.544 nan 8.290 nan 0.000 0.491 108 V N 0.167 120.153 119.914 0.119 0.000 2.294 108 V HA 0.904 5.024 4.120 0.000 0.000 0.272 108 V C 0.326 176.481 176.094 0.101 0.000 1.027 108 V CA -0.117 62.263 62.300 0.134 0.000 0.823 108 V CB 0.347 32.180 31.823 0.017 0.000 1.030 108 V HN 2.163 nan 8.190 nan 0.000 0.457 109 G N 3.660 112.531 108.800 0.118 0.000 3.239 109 G HA2 -0.070 3.890 3.960 0.000 0.000 0.666 109 G HA3 -0.070 3.890 3.960 0.000 0.000 0.666 109 G C -0.099 174.824 174.900 0.038 0.000 1.313 109 G CA -0.038 45.106 45.100 0.074 0.000 1.001 109 G HN 0.907 nan 8.290 nan 0.000 0.573 110 D N 1.402 121.811 120.400 0.015 0.000 2.203 110 D HA -0.153 4.487 4.640 0.000 0.000 0.199 110 D C 2.071 178.346 176.300 -0.043 0.000 0.997 110 D CA 1.888 55.880 54.000 -0.014 0.000 0.863 110 D CB 0.158 40.944 40.800 -0.023 0.000 0.928 110 D HN 0.567 nan 8.370 nan 0.000 0.458 111 K N -0.047 120.304 120.400 -0.083 0.000 2.074 111 K HA -0.132 4.188 4.320 0.000 0.000 0.209 111 K C 2.138 178.676 176.600 -0.103 0.000 1.048 111 K CA 1.081 57.256 56.287 -0.185 0.000 0.926 111 K CB -0.274 31.945 32.500 -0.469 0.000 0.713 111 K HN 0.159 nan 8.250 nan 0.000 0.444 112 I N 0.709 121.265 120.570 -0.023 0.000 2.226 112 I HA -0.246 3.924 4.170 0.000 0.000 0.245 112 I C 2.448 178.571 176.117 0.012 0.000 1.100 112 I CA 1.444 62.755 61.300 0.017 0.000 1.374 112 I CB -1.073 36.956 38.000 0.048 0.000 1.057 112 I HN 0.330 nan 8.210 nan 0.000 0.413 113 R N 1.032 121.536 120.500 0.007 0.000 2.073 113 R HA -0.146 4.194 4.340 0.000 0.000 0.234 113 R C 2.511 178.820 176.300 0.016 0.000 1.134 113 R CA 2.078 58.187 56.100 0.014 0.000 0.952 113 R CB 0.051 30.350 30.300 -0.003 0.000 0.850 113 R HN 0.326 nan 8.270 nan 0.000 0.433 114 S N 1.128 116.820 115.700 -0.014 0.000 2.353 114 S HA -0.135 4.335 4.470 0.000 0.000 0.222 114 S C 1.870 176.469 174.600 -0.002 0.000 1.035 114 S CA 1.490 59.680 58.200 -0.018 0.000 1.025 114 S CB -0.340 62.828 63.200 -0.053 0.000 0.902 114 S HN 0.355 nan 8.310 nan 0.000 0.440 115 I N 0.508 121.068 120.570 -0.015 0.000 3.241 115 I HA -0.049 4.121 4.170 0.000 0.000 0.280 115 I C 1.632 177.758 176.117 0.015 0.000 1.320 115 I CA 0.455 61.754 61.300 -0.002 0.000 1.413 115 I CB -0.210 37.790 38.000 -0.000 0.000 1.060 115 I HN 0.168 nan 8.210 nan 0.000 0.500 116 L N -1.056 120.185 121.223 0.029 0.000 2.862 116 L HA 0.267 4.607 4.340 0.000 0.000 0.169 116 L C 1.188 178.077 176.870 0.031 0.000 1.164 116 L CA 0.387 55.241 54.840 0.024 0.000 0.858 116 L CB -0.497 41.575 42.059 0.022 0.000 1.329 116 L HN 0.099 nan 8.230 nan 0.000 0.514 128 F N 0.643 120.586 119.950 -0.012 0.000 2.626 128 F HA 0.820 5.347 4.527 0.000 0.000 0.311 128 F C -0.259 175.533 175.800 -0.013 0.000 1.088 128 F CA -0.814 57.177 58.000 -0.014 0.000 0.949 128 F CB 2.524 41.514 39.000 -0.017 0.000 1.322 128 F HN 1.051 nan 8.300 nan 0.000 0.461 129 K N -0.063 120.452 120.400 0.191 0.000 2.533 129 K HA 0.730 5.050 4.320 0.000 0.000 0.272 129 K C -1.019 175.633 176.600 0.087 0.000 0.985 129 K CA -0.896 55.450 56.287 0.098 0.000 0.876 129 K CB 2.345 34.871 32.500 0.043 0.000 1.452 129 K HN 0.415 nan 8.250 nan 0.000 0.439 130 E N -0.574 119.658 120.200 0.053 0.000 3.125 130 E HA -0.077 4.273 4.350 0.000 0.000 0.321 130 E C -1.718 174.899 176.600 0.027 0.000 0.895 130 E CA 0.565 56.987 56.400 0.037 0.000 1.078 130 E CB -1.352 28.372 29.700 0.039 0.000 1.515 130 E HN 0.474 nan 8.360 nan 0.000 0.398 131 V N -0.747 119.185 119.914 0.030 0.000 2.713 131 V HA 0.758 4.878 4.120 0.000 0.000 0.307 131 V C 1.983 178.087 176.094 0.017 0.000 1.052 131 V CA 0.295 62.603 62.300 0.014 0.000 0.967 131 V CB 1.432 33.265 31.823 0.018 0.000 1.019 131 V HN 0.585 nan 8.190 nan 0.000 0.459 132 G N 2.468 111.268 108.800 -0.001 0.000 2.507 132 G HA2 -0.311 3.649 3.960 0.000 0.000 0.240 132 G HA3 -0.311 3.649 3.960 0.000 0.000 0.240 132 G C 1.385 176.286 174.900 0.001 0.000 1.119 132 G CA 0.709 45.807 45.100 -0.003 0.000 0.664 132 G HN 0.532 nan 8.290 nan 0.000 0.516 133 R N 0.817 121.322 120.500 0.009 0.000 2.112 133 R HA -0.011 4.329 4.340 0.000 0.000 0.242 133 R C 1.518 177.819 176.300 0.002 0.000 1.137 133 R CA 1.782 57.887 56.100 0.009 0.000 0.944 133 R CB -0.353 29.953 30.300 0.011 0.000 0.857 133 R HN 0.596 nan 8.270 nan 0.000 0.435 134 R N -0.372 120.127 120.500 -0.001 0.000 2.854 134 R HA 0.346 4.686 4.340 0.000 0.000 0.271 134 R C -2.418 173.875 176.300 -0.012 0.000 0.996 134 R CA -1.999 54.098 56.100 -0.005 0.000 0.961 134 R CB 1.290 31.589 30.300 -0.002 0.000 1.182 134 R HN -0.036 nan 8.270 nan 0.000 0.479 135 P HA 0.037 nan 4.420 nan 0.000 0.263 135 P C -2.363 174.927 177.300 -0.017 0.000 1.195 135 P CA -0.782 62.304 63.100 -0.023 0.000 0.762 135 P CB -0.072 31.613 31.700 -0.024 0.000 0.799 136 P HA 0.203 nan 4.420 nan 0.000 0.274 136 P C -0.545 176.777 177.300 0.036 0.000 1.237 136 P CA -0.016 63.068 63.100 -0.028 0.000 0.793 136 P CB 0.829 32.478 31.700 -0.084 0.000 0.977 137 T N -2.894 111.714 114.554 0.089 0.000 2.812 137 T HA 0.307 4.657 4.350 0.000 0.000 0.294 137 T C 0.573 175.438 174.700 0.275 0.000 1.159 137 T CA -0.586 61.656 62.100 0.236 0.000 1.008 137 T CB 0.607 69.545 68.868 0.116 0.000 1.289 137 T HN 0.164 nan 8.240 nan 0.000 0.514 138 F N 1.454 121.408 119.950 0.007 0.000 2.202 138 F HA 0.086 4.613 4.527 0.000 0.000 0.301 138 F C 2.400 178.141 175.800 -0.097 0.000 1.082 138 F CA 2.380 60.230 58.000 -0.249 0.000 1.313 138 F CB -0.671 37.959 39.000 -0.617 0.000 1.024 138 F HN 0.824 nan 8.300 nan 0.000 0.495 139 G N -0.313 108.549 108.800 0.104 0.000 2.442 139 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 139 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 139 G C 1.404 176.280 174.900 -0.040 0.000 1.141 139 G CA 1.198 46.326 45.100 0.047 0.000 0.763 139 G HN 0.324 nan 8.290 nan 0.000 0.554 140 D N 0.964 121.329 120.400 -0.058 0.000 2.123 140 D HA -0.008 4.632 4.640 0.000 0.000 0.200 140 D C 2.878 179.041 176.300 -0.228 0.000 0.976 140 D CA 1.123 55.049 54.000 -0.124 0.000 0.831 140 D CB -0.416 40.319 40.800 -0.108 0.000 0.974 140 D HN 0.303 nan 8.370 nan 0.000 0.469 141 A N 1.325 123.994 122.820 -0.251 0.000 1.865 141 A HA -0.217 4.103 4.320 0.000 0.000 0.217 141 A C 2.356 179.715 177.584 -0.375 0.000 1.191 141 A CA 2.700 54.519 52.037 -0.363 0.000 0.623 141 A CB -0.891 17.817 19.000 -0.487 0.000 0.826 141 A HN 0.308 nan 8.150 nan 0.000 0.444 142 S N -0.311 115.158 115.700 -0.385 0.000 2.400 142 S HA -0.146 4.324 4.470 0.000 0.000 0.232 142 S C 1.782 176.310 174.600 -0.120 0.000 1.025 142 S CA 1.779 59.855 58.200 -0.206 0.000 0.993 142 S CB -0.834 62.342 63.200 -0.041 0.000 0.808 142 S HN 0.319 nan 8.310 nan 0.000 0.478 143 V N 1.733 121.569 119.914 -0.130 0.000 2.427 143 V HA -0.082 4.038 4.120 0.000 0.000 0.248 143 V C 2.438 178.463 176.094 -0.116 0.000 1.051 143 V CA 1.817 64.070 62.300 -0.079 0.000 1.048 143 V CB -0.759 31.027 31.823 -0.061 0.000 0.666 143 V HN 0.517 nan 8.190 nan 0.000 0.456 144 I N 0.687 121.059 120.570 -0.330 0.000 2.202 144 I HA -0.201 3.969 4.170 0.000 0.000 0.242 144 I C 2.734 178.797 176.117 -0.090 0.000 1.091 144 I CA 1.475 62.551 61.300 -0.373 0.000 1.368 144 I CB -0.711 36.965 38.000 -0.539 0.000 1.058 144 I HN 0.254 nan 8.210 nan 0.000 0.410 145 A N 1.097 123.845 122.820 -0.119 0.000 1.873 145 A HA -0.218 4.102 4.320 0.000 0.000 0.218 145 A C 2.350 179.934 177.584 0.001 0.000 1.193 145 A CA 1.702 53.703 52.037 -0.059 0.000 0.629 145 A CB -1.090 17.859 19.000 -0.085 0.000 0.826 145 A HN 0.382 nan 8.150 nan 0.000 0.447 146 L N -1.075 120.152 121.223 0.007 0.000 2.042 146 L HA -0.240 4.100 4.340 0.000 0.000 0.210 146 L C 2.728 179.639 176.870 0.068 0.000 1.076 146 L CA 1.895 56.759 54.840 0.040 0.000 0.749 146 L CB -0.368 41.715 42.059 0.041 0.000 0.893 146 L HN 0.475 nan 8.230 nan 0.000 0.432 147 E N 0.164 120.432 120.200 0.113 0.000 2.077 147 E HA -0.246 4.104 4.350 0.000 0.000 0.193 147 E C 1.953 178.617 176.600 0.108 0.000 0.989 147 E CA 1.112 57.604 56.400 0.153 0.000 0.800 147 E CB -0.252 29.655 29.700 0.344 0.000 0.746 147 E HN 0.270 nan 8.360 nan 0.000 0.452 148 L N -0.123 121.162 121.223 0.103 0.000 2.275 148 L HA 0.013 4.353 4.340 0.000 0.000 0.215 148 L C 1.625 178.524 176.870 0.048 0.000 1.119 148 L CA 1.245 56.128 54.840 0.071 0.000 0.790 148 L CB -0.029 42.064 42.059 0.056 0.000 0.919 148 L HN 0.200 nan 8.230 nan 0.000 0.443 149 L N -0.904 120.346 121.223 0.046 0.000 2.591 149 L HA 0.128 4.468 4.340 0.000 0.000 0.228 149 L C 0.407 177.300 176.870 0.038 0.000 1.133 149 L CA -0.182 54.682 54.840 0.040 0.000 0.880 149 L CB -0.442 41.642 42.059 0.042 0.000 1.033 149 L HN 0.271 nan 8.230 nan 0.000 0.450 158 G N 1.028 109.793 108.800 -0.057 0.000 2.630 158 G HA2 0.739 4.699 3.960 0.000 0.000 0.296 158 G HA3 0.739 4.699 3.960 0.000 0.000 0.296 158 G C -1.107 173.731 174.900 -0.103 0.000 1.285 158 G CA -0.455 44.609 45.100 -0.060 0.000 0.958 158 G HN 0.519 nan 8.290 nan 0.000 0.479 159 S N -1.294 114.362 115.700 -0.073 0.000 2.569 159 S HA 0.736 5.206 4.470 0.000 0.000 0.280 159 S C -1.083 173.493 174.600 -0.039 0.000 1.111 159 S CA -0.699 57.455 58.200 -0.077 0.000 0.887 159 S CB 2.088 65.251 63.200 -0.062 0.000 1.095 159 S HN 0.900 nan 8.310 nan 0.000 0.476 160 I N 1.450 122.011 120.570 -0.014 0.000 2.468 160 I HA 0.561 4.731 4.170 0.000 0.000 0.285 160 I C -1.807 174.389 176.117 0.131 0.000 1.039 160 I CA -1.009 60.316 61.300 0.041 0.000 1.074 160 I CB 0.812 38.818 38.000 0.010 0.000 1.228 160 I HN 0.730 nan 8.210 nan 0.000 0.436 161 I N 8.950 129.584 120.570 0.106 0.000 2.354 161 I HA 0.535 4.705 4.170 0.000 0.000 0.292 161 I C -0.638 175.570 176.117 0.152 0.000 0.989 161 I CA -0.400 60.935 61.300 0.059 0.000 1.188 161 I CB 1.032 39.032 38.000 -0.000 0.000 1.342 161 I HN 0.563 nan 8.210 nan 0.000 0.457 162 F N 3.973 123.874 119.950 -0.083 0.000 2.831 162 F HA 0.547 5.075 4.527 0.000 0.000 0.318 162 F C -1.538 174.216 175.800 -0.076 0.000 1.174 162 F CA -1.254 56.687 58.000 -0.098 0.000 0.918 162 F CB 1.139 40.049 39.000 -0.150 0.000 1.364 162 F HN 0.139 nan 8.300 nan 0.000 0.475 163 N N 1.648 120.382 118.700 0.057 0.000 2.424 163 N HA 0.254 4.994 4.740 0.000 0.000 0.271 163 N C -1.305 174.277 175.510 0.121 0.000 0.985 163 N CA -0.587 52.449 53.050 -0.024 0.000 0.921 163 N CB 2.220 40.648 38.487 -0.098 0.000 1.149 163 N HN 0.592 nan 8.380 nan 0.000 0.492 164 R N 2.816 123.320 120.500 0.007 0.000 2.242 164 R HA 0.098 4.438 4.340 0.000 0.000 0.334 164 R C -0.443 175.983 176.300 0.211 0.000 1.071 164 R CA -0.460 55.731 56.100 0.151 0.000 0.922 164 R CB 0.055 30.367 30.300 0.020 0.000 1.023 164 R HN 0.409 nan 8.270 nan 0.000 0.458 165 F N 5.660 125.694 119.950 0.140 0.000 2.578 165 F HA 0.065 4.592 4.527 0.000 0.000 0.381 165 F C 0.373 176.246 175.800 0.120 0.000 1.069 165 F CA 0.391 58.474 58.000 0.139 0.000 1.231 165 F CB 0.659 39.742 39.000 0.139 0.000 1.086 165 F HN 0.590 nan 8.300 nan 0.000 0.564 166 R N 2.673 122.743 120.500 -0.718 0.000 2.107 166 R HA 0.252 4.592 4.340 0.000 0.000 0.195 166 R C -0.016 175.548 176.300 -1.227 0.000 1.214 166 R CA 0.532 56.184 56.100 -0.746 0.000 1.129 166 R CB -0.310 29.794 30.300 -0.327 0.000 1.045 166 R HN 0.630 nan 8.270 nan 0.000 0.489 167 S N -0.350 114.880 115.700 -0.783 0.000 2.671 167 S HA 0.297 4.767 4.470 0.000 0.000 0.299 167 S C 1.048 175.627 174.600 -0.035 0.000 1.116 167 S CA -0.917 57.051 58.200 -0.386 0.000 0.912 167 S CB 2.023 65.118 63.200 -0.176 0.000 1.130 167 S HN -0.088 nan 8.310 nan 0.000 0.501 168 V N 0.622 120.588 119.914 0.086 0.000 2.490 168 V HA -0.142 3.978 4.120 0.000 0.000 0.250 168 V C 1.785 177.853 176.094 -0.043 0.000 1.061 168 V CA 2.117 64.378 62.300 -0.064 0.000 1.064 168 V CB -1.233 30.493 31.823 -0.161 0.000 0.670 168 V HN 0.867 nan 8.190 nan 0.000 0.461 169 I N -2.476 118.071 120.570 -0.038 0.000 3.875 169 I HA 0.401 4.571 4.170 0.000 0.000 0.329 169 I C 0.505 176.573 176.117 -0.082 0.000 1.295 169 I CA 0.280 61.552 61.300 -0.047 0.000 1.129 169 I CB 0.209 38.179 38.000 -0.049 0.000 1.008 169 I HN 0.132 nan 8.210 nan 0.000 0.413 170 S N 0.535 116.185 115.700 -0.083 0.000 2.543 170 S HA 0.735 5.205 4.470 0.000 0.000 0.274 170 S C -1.393 173.159 174.600 -0.081 0.000 1.149 170 S CA -0.574 57.521 58.200 -0.175 0.000 0.866 170 S CB 1.016 64.097 63.200 -0.198 0.000 1.111 170 S HN 0.386 nan 8.310 nan 0.000 0.457 171 Y N 0.558 120.804 120.300 -0.090 0.000 2.638 171 Y HA 0.838 5.388 4.550 0.000 0.000 0.335 171 Y C -1.085 174.766 175.900 -0.082 0.000 1.155 171 Y CA -1.044 57.015 58.100 -0.069 0.000 1.046 171 Y CB 1.066 39.522 38.460 -0.006 0.000 1.303 171 Y HN 0.804 nan 8.280 nan 0.000 0.460 172 K N 0.218 120.689 120.400 0.119 0.000 2.468 172 K HA 0.542 4.862 4.320 0.000 0.000 0.252 172 K C -1.518 175.059 176.600 -0.038 0.000 0.932 172 K CA -0.689 55.598 56.287 -0.000 0.000 0.794 172 K CB 2.194 34.649 32.500 -0.075 0.000 1.241 172 K HN 0.819 nan 8.250 nan 0.000 0.428 173 T N 3.485 118.002 114.554 -0.061 0.000 2.855 173 T HA 0.136 4.486 4.350 0.000 0.000 0.290 173 T C -0.532 174.007 174.700 -0.270 0.000 0.941 173 T CA -0.163 61.838 62.100 -0.166 0.000 1.030 173 T CB 0.074 68.895 68.868 -0.079 0.000 0.935 173 T HN 0.463 nan 8.240 nan 0.000 0.564 174 E N 2.189 122.085 120.200 -0.507 0.000 2.283 174 E HA 0.338 4.688 4.350 0.000 0.000 0.267 174 E C -0.044 176.307 176.600 -0.415 0.000 1.045 174 E CA -0.688 55.453 56.400 -0.433 0.000 0.884 174 E CB 1.453 30.900 29.700 -0.422 0.000 1.106 174 E HN 0.547 nan 8.360 nan 0.000 0.408 175 E N 1.566 121.641 120.200 -0.209 0.000 2.171 175 E HA 0.194 4.544 4.350 0.000 0.000 0.271 175 E C -1.142 175.424 176.600 -0.057 0.000 0.916 175 E CA -0.817 55.515 56.400 -0.114 0.000 0.774 175 E CB 0.819 30.471 29.700 -0.081 0.000 1.128 175 E HN 0.085 nan 8.360 nan 0.000 0.403 176 K N 4.832 125.233 120.400 0.002 0.000 2.292 176 K HA 0.425 4.745 4.320 0.000 0.000 0.257 176 K C -2.558 173.973 176.600 -0.115 0.000 0.940 176 K CA -2.385 53.899 56.287 -0.005 0.000 0.811 176 K CB 1.764 34.321 32.500 0.094 0.000 1.120 176 K HN 0.466 nan 8.250 nan 0.000 0.428 177 P HA 0.245 nan 4.420 nan 0.000 0.275 177 P C -0.305 176.669 177.300 -0.543 0.000 1.227 177 P CA -0.374 62.453 63.100 -0.454 0.000 0.781 177 P CB 0.749 32.000 31.700 -0.748 0.000 0.906 178 I N 3.692 123.987 120.570 -0.459 0.000 2.557 178 I HA 0.187 4.357 4.170 0.000 0.000 0.277 178 I C 0.878 176.842 176.117 -0.254 0.000 1.106 178 I CA -0.700 60.410 61.300 -0.317 0.000 1.180 178 I CB -0.653 37.255 38.000 -0.153 0.000 1.392 178 I HN 0.276 nan 8.210 nan 0.000 0.506 179 F N 1.501 121.392 119.950 -0.099 0.000 2.722 179 F HA -0.131 4.396 4.527 0.000 0.000 0.298 179 F C 2.520 178.318 175.800 -0.002 0.000 1.175 179 F CA 0.521 58.498 58.000 -0.039 0.000 1.462 179 F CB -0.108 38.877 39.000 -0.025 0.000 1.111 179 F HN 0.469 nan 8.300 nan 0.000 0.592 180 S N 0.878 116.646 115.700 0.113 0.000 2.474 180 S HA -0.300 4.170 4.470 0.000 0.000 0.261 180 S C 1.077 175.750 174.600 0.122 0.000 1.099 180 S CA 0.503 58.767 58.200 0.107 0.000 1.048 180 S CB -0.685 62.543 63.200 0.047 0.000 0.851 180 S HN 0.277 nan 8.310 nan 0.000 0.480 181 L N 2.802 124.097 121.223 0.119 0.000 2.771 181 L HA -0.059 4.281 4.340 0.000 0.000 0.278 181 L C 1.257 178.195 176.870 0.112 0.000 1.175 181 L CA 0.742 55.644 54.840 0.104 0.000 0.973 181 L CB 0.125 42.246 42.059 0.103 0.000 1.286 181 L HN 0.181 nan 8.230 nan 0.000 0.481 182 D N 2.159 122.614 120.400 0.093 0.000 2.149 182 D HA -0.174 4.466 4.640 0.000 0.000 0.198 182 D C 1.454 177.796 176.300 0.071 0.000 0.990 182 D CA 1.808 55.861 54.000 0.089 0.000 0.839 182 D CB 0.433 41.278 40.800 0.075 0.000 0.948 182 D HN 0.809 nan 8.370 nan 0.000 0.460 183 T N 1.452 116.043 114.554 0.062 0.000 2.652 183 T HA -0.165 4.185 4.350 0.000 0.000 0.267 183 T C 1.971 176.699 174.700 0.047 0.000 1.039 183 T CA 0.589 62.718 62.100 0.048 0.000 1.153 183 T CB -0.174 68.721 68.868 0.045 0.000 0.863 183 T HN 0.161 nan 8.240 nan 0.000 0.428 184 I N 1.296 121.905 120.570 0.064 0.000 2.264 184 I HA -0.104 4.066 4.170 0.000 0.000 0.248 184 I C 2.243 178.375 176.117 0.025 0.000 1.111 184 I CA 1.227 62.560 61.300 0.054 0.000 1.382 184 I CB -0.819 37.241 38.000 0.100 0.000 1.060 184 I HN 0.190 nan 8.210 nan 0.000 0.418 185 S N 0.419 116.149 115.700 0.049 0.000 2.727 185 S HA 0.042 4.512 4.470 0.000 0.000 0.226 185 S C 0.705 175.300 174.600 -0.008 0.000 0.963 185 S CA 0.032 58.249 58.200 0.029 0.000 0.950 185 S CB -0.323 62.931 63.200 0.090 0.000 0.779 185 S HN 0.384 nan 8.310 nan 0.000 0.532 186 S N 1.901 117.599 115.700 -0.002 0.000 2.475 186 S HA 0.740 5.210 4.470 0.000 0.000 0.249 186 S C -0.319 174.275 174.600 -0.011 0.000 1.298 186 S CA -0.519 57.676 58.200 -0.008 0.000 1.125 186 S CB 1.080 64.282 63.200 0.004 0.000 1.054 186 S HN 0.506 nan 8.310 nan 0.000 0.484 187 A N 1.675 124.482 122.820 -0.021 0.000 2.556 187 A HA 0.665 4.985 4.320 0.000 0.000 0.294 187 A C 0.684 178.260 177.584 -0.013 0.000 1.091 187 A CA -0.771 51.254 52.037 -0.020 0.000 0.704 187 A CB 0.775 19.754 19.000 -0.035 0.000 1.300 187 A HN 0.476 nan 8.150 nan 0.000 0.406 188 E N 0.359 120.555 120.200 -0.008 0.000 2.132 188 E HA -0.280 4.070 4.350 0.000 0.000 0.218 188 E C 1.896 178.499 176.600 0.005 0.000 1.058 188 E CA 2.164 58.563 56.400 -0.002 0.000 0.882 188 E CB -0.129 29.569 29.700 -0.003 0.000 0.774 188 E HN 0.673 nan 8.360 nan 0.000 0.467 189 S N -0.204 115.497 115.700 0.002 0.000 2.441 189 S HA -0.197 4.273 4.470 0.000 0.000 0.242 189 S C 1.651 176.288 174.600 0.062 0.000 1.018 189 S CA 1.203 59.413 58.200 0.017 0.000 0.988 189 S CB -0.098 63.103 63.200 0.001 0.000 0.778 189 S HN 0.152 nan 8.310 nan 0.000 0.498 190 M N 1.002 120.632 119.600 0.051 0.000 2.505 190 M HA 0.193 4.673 4.480 0.000 0.000 0.230 190 M C 1.523 177.895 176.300 0.120 0.000 1.153 190 M CA 0.184 55.551 55.300 0.113 0.000 0.997 190 M CB 0.042 32.629 32.600 -0.021 0.000 1.606 190 M HN 0.392 nan 8.290 nan 0.000 0.481 191 S N -0.952 114.785 115.700 0.062 0.000 2.481 191 S HA -0.024 4.446 4.470 0.000 0.000 0.231 191 S C 1.521 176.131 174.600 0.018 0.000 0.996 191 S CA 0.650 58.870 58.200 0.032 0.000 0.942 191 S CB -0.714 62.492 63.200 0.010 0.000 0.768 191 S HN 0.597 nan 8.310 nan 0.000 0.520 192 I N -0.461 120.112 120.570 0.005 0.000 3.111 192 I HA 0.096 4.266 4.170 0.000 0.000 0.272 192 I C 0.030 176.028 176.117 -0.198 0.000 1.268 192 I CA 0.319 61.555 61.300 -0.107 0.000 1.467 192 I CB -0.295 37.602 38.000 -0.172 0.000 1.087 192 I HN 0.184 nan 8.210 nan 0.000 0.467 193 Y N 1.759 122.021 120.300 -0.065 0.000 2.350 193 Y HA 0.055 4.605 4.550 0.000 0.000 0.340 193 Y C 1.190 177.051 175.900 -0.065 0.000 1.006 193 Y CA -0.267 57.787 58.100 -0.077 0.000 1.166 193 Y CB 0.476 38.870 38.460 -0.110 0.000 1.168 193 Y HN -0.022 nan 8.280 nan 0.000 0.502 194 D N 1.819 122.241 120.400 0.037 0.000 1.706 194 D HA -0.195 4.445 4.640 0.000 0.000 0.299 194 D C 1.180 177.496 176.300 0.027 0.000 1.173 194 D CA 1.535 55.543 54.000 0.013 0.000 1.020 194 D CB 0.179 40.972 40.800 -0.012 0.000 1.690 194 D HN 0.637 nan 8.370 nan 0.000 0.585 195 D N 0.363 120.774 120.400 0.020 0.000 2.330 195 D HA -0.162 4.478 4.640 0.000 0.000 0.228 195 D C 0.507 176.811 176.300 0.008 0.000 1.136 195 D CA 1.043 55.049 54.000 0.011 0.000 0.983 195 D CB -0.651 40.153 40.800 0.007 0.000 1.403 195 D HN 0.496 nan 8.370 nan 0.000 0.524 196 I N 1.238 121.806 120.570 -0.004 0.000 7.699 196 I HA -0.249 3.921 4.170 0.000 0.000 0.126 196 I C -0.811 175.302 176.117 -0.007 0.000 1.644 196 I CA 0.341 61.630 61.300 -0.019 0.000 2.307 196 I CB -0.421 37.561 38.000 -0.029 0.000 3.328 196 I HN 0.149 nan 8.210 nan 0.000 0.244 197 D N 5.522 125.919 120.400 -0.005 0.000 2.269 197 D HA 0.512 5.152 4.640 0.000 0.000 0.244 197 D C 0.873 177.176 176.300 0.006 0.000 0.992 197 D CA -0.001 54.001 54.000 0.003 0.000 0.894 197 D CB 1.738 42.543 40.800 0.008 0.000 1.248 197 D HN 0.545 nan 8.370 nan 0.000 0.468 198 A N 0.962 123.788 122.820 0.010 0.000 2.139 198 A HA -0.189 4.131 4.320 0.000 0.000 0.221 198 A C 0.918 178.517 177.584 0.026 0.000 1.159 198 A CA 1.586 53.632 52.037 0.016 0.000 0.662 198 A CB -0.083 18.927 19.000 0.017 0.000 0.796 198 A HN 0.394 nan 8.150 nan 0.000 0.463 199 D N -2.309 118.107 120.400 0.026 0.000 2.474 199 D HA 0.099 4.739 4.640 0.000 0.000 0.213 199 D C 1.463 177.790 176.300 0.044 0.000 1.120 199 D CA 0.446 54.468 54.000 0.037 0.000 0.836 199 D CB 0.177 40.996 40.800 0.032 0.000 1.019 199 D HN 0.166 nan 8.370 nan 0.000 0.507 200 V N 0.569 120.504 119.914 0.035 0.000 2.809 200 V HA -0.068 4.052 4.120 0.000 0.000 0.256 200 V C 1.751 177.890 176.094 0.076 0.000 1.080 200 V CA 1.007 63.334 62.300 0.044 0.000 1.102 200 V CB -0.025 31.812 31.823 0.023 0.000 0.705 200 V HN 0.081 nan 8.190 nan 0.000 0.475 201 L N 0.794 122.052 121.223 0.059 0.000 2.102 201 L HA 0.071 4.412 4.340 0.000 0.000 0.202 201 L C 2.595 179.549 176.870 0.141 0.000 1.076 201 L CA 2.355 57.242 54.840 0.078 0.000 0.761 201 L CB -0.899 41.171 42.059 0.019 0.000 0.921 201 L HN 0.382 nan 8.230 nan 0.000 0.444 202 R N -0.455 120.105 120.500 0.100 0.000 2.117 202 R HA -0.203 4.137 4.340 0.000 0.000 0.243 202 R C 1.804 178.178 176.300 0.123 0.000 1.143 202 R CA 1.934 58.095 56.100 0.101 0.000 0.968 202 R CB -0.314 30.029 30.300 0.072 0.000 0.863 202 R HN 0.462 nan 8.270 nan 0.000 0.444 203 N N -0.342 118.431 118.700 0.122 0.000 2.270 203 N HA -0.178 4.563 4.740 0.000 0.000 0.181 203 N C 1.424 177.035 175.510 0.169 0.000 1.016 203 N CA 1.104 54.228 53.050 0.123 0.000 0.870 203 N CB -0.412 38.127 38.487 0.087 0.000 0.979 203 N HN 0.342 nan 8.380 nan 0.000 0.431 204 Y N 2.094 122.441 120.300 0.078 0.000 2.200 204 Y HA -0.159 4.391 4.550 0.000 0.000 0.290 204 Y C 2.361 178.355 175.900 0.157 0.000 1.137 204 Y CA 1.502 59.665 58.100 0.104 0.000 1.163 204 Y CB 0.065 38.553 38.460 0.046 0.000 0.988 204 Y HN -0.030 nan 8.280 nan 0.000 0.518 205 Q N 0.738 120.711 119.800 0.288 0.000 1.993 205 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 205 Q C 2.108 178.181 176.000 0.122 0.000 0.984 205 Q CA 2.077 58.012 55.803 0.220 0.000 0.837 205 Q CB -0.592 28.266 28.738 0.201 0.000 0.902 205 Q HN 0.644 nan 8.270 nan 0.000 0.423 206 E N -0.217 120.058 120.200 0.124 0.000 2.086 206 E HA -0.257 4.093 4.350 0.000 0.000 0.205 206 E C 1.920 178.588 176.600 0.113 0.000 1.027 206 E CA 1.641 58.104 56.400 0.105 0.000 0.830 206 E CB -0.373 29.396 29.700 0.115 0.000 0.751 206 E HN 0.306 nan 8.360 nan 0.000 0.456 207 Y N 1.663 121.963 120.300 -0.000 0.000 2.145 207 Y HA -0.255 4.296 4.550 0.000 0.000 0.286 207 Y C 2.727 178.622 175.900 -0.008 0.000 1.145 207 Y CA 1.812 59.913 58.100 0.001 0.000 1.148 207 Y CB -0.386 38.039 38.460 -0.057 0.000 0.981 207 Y HN 0.069 nan 8.280 nan 0.000 0.507 208 S N -0.277 115.372 115.700 -0.084 0.000 2.399 208 S HA -0.209 4.261 4.470 0.000 0.000 0.231 208 S C 1.981 176.541 174.600 -0.068 0.000 1.022 208 S CA 1.240 59.377 58.200 -0.106 0.000 0.983 208 S CB -1.093 62.105 63.200 -0.004 0.000 0.803 208 S HN 0.448 nan 8.310 nan 0.000 0.480 209 L N 2.082 123.282 121.223 -0.038 0.000 2.083 209 L HA 0.170 4.510 4.340 0.000 0.000 0.209 209 L C 2.523 179.331 176.870 -0.104 0.000 1.083 209 L CA 1.696 56.507 54.840 -0.048 0.000 0.752 209 L CB -1.123 40.926 42.059 -0.018 0.000 0.899 209 L HN 0.360 nan 8.230 nan 0.000 0.433 210 A N -0.851 121.877 122.820 -0.153 0.000 2.067 210 A HA -0.084 4.236 4.320 0.000 0.000 0.217 210 A C 1.921 179.320 177.584 -0.308 0.000 1.156 210 A CA 1.224 53.092 52.037 -0.281 0.000 0.683 210 A CB -0.597 18.218 19.000 -0.307 0.000 0.808 210 A HN 0.579 nan 8.150 nan 0.000 0.455 211 N N -0.257 118.367 118.700 -0.126 0.000 2.354 211 N HA 0.003 4.744 4.740 0.000 0.000 0.179 211 N C 1.482 177.083 175.510 0.151 0.000 1.021 211 N CA 0.872 54.006 53.050 0.139 0.000 0.887 211 N CB -0.258 38.283 38.487 0.090 0.000 0.974 211 N HN 0.576 nan 8.380 nan 0.000 0.437 212 I N 0.511 121.103 120.570 0.036 0.000 2.617 212 I HA -0.033 4.137 4.170 0.000 0.000 0.256 212 I C 1.604 177.679 176.117 -0.071 0.000 1.167 212 I CA 0.522 61.849 61.300 0.045 0.000 1.469 212 I CB 0.188 38.187 38.000 -0.000 0.000 1.098 212 I HN -0.017 nan 8.210 nan 0.000 0.436 213 I N -0.340 120.162 120.570 -0.115 0.000 2.233 213 I HA -0.304 3.866 4.170 0.000 0.000 0.243 213 I C 2.428 178.436 176.117 -0.182 0.000 1.093 213 I CA 1.234 62.425 61.300 -0.182 0.000 1.380 213 I CB -0.559 37.316 38.000 -0.207 0.000 1.067 213 I HN 0.260 nan 8.210 nan 0.000 0.413 214 Y N 1.088 121.231 120.300 -0.262 0.000 2.128 214 Y HA -0.381 4.169 4.550 0.000 0.000 0.284 214 Y C 2.628 178.488 175.900 -0.067 0.000 1.154 214 Y CA 1.819 59.792 58.100 -0.212 0.000 1.149 214 Y CB -0.762 37.579 38.460 -0.199 0.000 0.976 214 Y HN 0.221 nan 8.280 nan 0.000 0.505 215 Y N 1.195 121.367 120.300 -0.213 0.000 2.224 215 Y HA -0.189 4.361 4.550 0.000 0.000 0.289 215 Y C 2.741 178.327 175.900 -0.523 0.000 1.146 215 Y CA 1.389 59.305 58.100 -0.307 0.000 1.182 215 Y CB -1.137 37.255 38.460 -0.113 0.000 0.983 215 Y HN 0.346 nan 8.280 nan 0.000 0.524 216 S N -0.088 115.190 115.700 -0.703 0.000 2.345 216 S HA -0.209 4.261 4.470 0.000 0.000 0.220 216 S C 2.186 176.431 174.600 -0.593 0.000 1.031 216 S CA 1.417 58.964 58.200 -1.089 0.000 0.996 216 S CB -1.178 61.546 63.200 -0.794 0.000 0.882 216 S HN 0.468 nan 8.310 nan 0.000 0.445 217 L N 1.296 122.275 121.223 -0.407 0.000 2.021 217 L HA -0.162 4.178 4.340 0.000 0.000 0.215 217 L C 2.967 179.664 176.870 -0.288 0.000 1.074 217 L CA 1.700 56.363 54.840 -0.295 0.000 0.760 217 L CB -0.490 41.407 42.059 -0.270 0.000 0.889 217 L HN 0.287 nan 8.230 nan 0.000 0.433 218 K N -0.347 119.821 120.400 -0.387 0.000 2.148 218 K HA -0.194 4.126 4.320 0.000 0.000 0.204 218 K C 2.022 178.525 176.600 -0.162 0.000 1.050 218 K CA 1.242 57.351 56.287 -0.296 0.000 0.942 218 K CB -0.057 32.210 32.500 -0.388 0.000 0.724 218 K HN 0.362 nan 8.250 nan 0.000 0.446 219 E N 0.541 120.643 120.200 -0.164 0.000 2.158 219 E HA -0.107 4.243 4.350 0.000 0.000 0.191 219 E C 1.987 178.602 176.600 0.025 0.000 0.982 219 E CA 1.042 57.437 56.400 -0.007 0.000 0.823 219 E CB 0.157 29.893 29.700 0.060 0.000 0.766 219 E HN 0.258 nan 8.360 nan 0.000 0.468 220 S N -0.620 115.054 115.700 -0.042 0.000 2.355 220 S HA -0.164 4.306 4.470 0.000 0.000 0.222 220 S C 2.080 176.635 174.600 -0.075 0.000 1.031 220 S CA 1.676 59.854 58.200 -0.036 0.000 0.993 220 S CB -0.726 62.446 63.200 -0.048 0.000 0.859 220 S HN 0.165 nan 8.310 nan 0.000 0.453 221 T N 2.075 116.579 114.554 -0.083 0.000 2.720 221 T HA -0.093 4.257 4.350 0.000 0.000 0.268 221 T C 1.940 176.611 174.700 -0.048 0.000 1.037 221 T CA 2.070 64.127 62.100 -0.071 0.000 1.144 221 T CB -1.121 67.703 68.868 -0.074 0.000 0.864 221 T HN 0.625 nan 8.240 nan 0.000 0.444 222 T N 1.940 116.468 114.554 -0.044 0.000 2.915 222 T HA -0.087 4.263 4.350 0.000 0.000 0.269 222 T C 2.420 177.150 174.700 0.051 0.000 1.071 222 T CA 1.391 63.480 62.100 -0.019 0.000 1.132 222 T CB -0.315 68.466 68.868 -0.143 0.000 0.878 222 T HN 0.614 nan 8.240 nan 0.000 0.479 223 S N 1.048 116.760 115.700 0.021 0.000 2.425 223 S HA 0.046 4.516 4.470 0.000 0.000 0.225 223 S C 1.922 176.397 174.600 -0.209 0.000 1.024 223 S CA 0.521 58.702 58.200 -0.031 0.000 0.951 223 S CB -0.165 62.969 63.200 -0.111 0.000 0.796 223 S HN 0.590 nan 8.310 nan 0.000 0.498 224 E N 1.121 121.211 120.200 -0.184 0.000 2.028 224 E HA -0.168 4.182 4.350 0.000 0.000 0.191 224 E C 2.166 178.706 176.600 -0.100 0.000 0.988 224 E CA 1.161 57.444 56.400 -0.195 0.000 0.799 224 E CB -0.115 29.493 29.700 -0.153 0.000 0.755 224 E HN 0.442 nan 8.360 nan 0.000 0.447 225 Q N 0.261 120.041 119.800 -0.033 0.000 2.167 225 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 225 Q C 2.440 178.446 176.000 0.010 0.000 0.970 225 Q CA 1.597 57.413 55.803 0.023 0.000 0.855 225 Q CB -0.224 28.561 28.738 0.078 0.000 0.911 225 Q HN 0.349 nan 8.270 nan 0.000 0.438 226 S N 0.652 116.330 115.700 -0.036 0.000 2.383 226 S HA -0.043 4.427 4.470 0.000 0.000 0.227 226 S C 2.145 176.697 174.600 -0.081 0.000 1.026 226 S CA 1.010 59.088 58.200 -0.203 0.000 0.981 226 S CB -0.258 62.838 63.200 -0.173 0.000 0.818 226 S HN 0.356 nan 8.310 nan 0.000 0.472 227 A N 2.217 125.023 122.820 -0.023 0.000 1.929 227 A HA 0.085 4.405 4.320 0.000 0.000 0.216 227 A C 2.306 179.892 177.584 0.003 0.000 1.176 227 A CA 1.280 53.334 52.037 0.030 0.000 0.628 227 A CB -0.670 18.337 19.000 0.012 0.000 0.816 227 A HN 0.568 nan 8.150 nan 0.000 0.444 228 R N -0.696 119.793 120.500 -0.018 0.000 2.081 228 R HA -0.107 4.233 4.340 0.000 0.000 0.235 228 R C 2.236 178.539 176.300 0.004 0.000 1.131 228 R CA 1.705 57.803 56.100 -0.003 0.000 0.960 228 R CB -0.360 29.939 30.300 -0.001 0.000 0.856 228 R HN 0.591 nan 8.270 nan 0.000 0.436 229 M N 0.185 119.783 119.600 -0.003 0.000 2.084 229 M HA -0.194 4.286 4.480 0.000 0.000 0.259 229 M C 1.668 177.966 176.300 -0.004 0.000 1.072 229 M CA 2.503 57.803 55.300 -0.000 0.000 1.107 229 M CB -0.426 32.166 32.600 -0.012 0.000 1.299 229 M HN 0.187 nan 8.290 nan 0.000 0.413 230 T N 1.120 115.665 114.554 -0.015 0.000 2.721 230 T HA -0.166 4.184 4.350 0.000 0.000 0.268 230 T C 1.707 176.410 174.700 0.004 0.000 1.038 230 T CA 1.721 63.816 62.100 -0.008 0.000 1.145 230 T CB -0.529 68.335 68.868 -0.008 0.000 0.858 230 T HN 0.643 nan 8.240 nan 0.000 0.459 231 A N 1.103 123.929 122.820 0.010 0.000 1.897 231 A HA 0.050 4.370 4.320 0.000 0.000 0.215 231 A C 2.194 179.785 177.584 0.012 0.000 1.181 231 A CA 1.076 53.122 52.037 0.015 0.000 0.620 231 A CB -0.395 18.618 19.000 0.022 0.000 0.821 231 A HN 0.291 nan 8.150 nan 0.000 0.443 232 M N 0.157 119.764 119.600 0.012 0.000 2.319 232 M HA -0.057 4.423 4.480 0.000 0.000 0.265 232 M C 1.573 177.878 176.300 0.010 0.000 1.068 232 M CA 1.339 56.646 55.300 0.012 0.000 1.118 232 M CB -1.271 31.337 32.600 0.013 0.000 1.395 232 M HN 0.571 nan 8.290 nan 0.000 0.435 233 D N 0.659 121.064 120.400 0.008 0.000 2.084 233 D HA -0.152 4.489 4.640 0.000 0.000 0.196 233 D C 1.535 177.838 176.300 0.006 0.000 0.985 233 D CA 1.402 55.406 54.000 0.007 0.000 0.826 233 D CB -0.050 40.753 40.800 0.005 0.000 0.978 233 D HN 0.196 nan 8.370 nan 0.000 0.456 234 N N 0.605 119.308 118.700 0.005 0.000 2.084 234 N HA -0.119 4.621 4.740 0.000 0.000 0.190 234 N C 1.832 177.346 175.510 0.006 0.000 1.030 234 N CA 1.589 54.641 53.050 0.004 0.000 0.849 234 N CB -0.813 37.676 38.487 0.004 0.000 1.012 234 N HN 0.314 nan 8.380 nan 0.000 0.423 235 A N 0.939 123.763 122.820 0.007 0.000 1.948 235 A HA -0.189 4.131 4.320 0.000 0.000 0.220 235 A C 2.426 180.014 177.584 0.006 0.000 1.177 235 A CA 2.321 54.362 52.037 0.008 0.000 0.636 235 A CB -0.818 18.187 19.000 0.009 0.000 0.815 235 A HN 0.503 nan 8.150 nan 0.000 0.449 236 S N -0.449 115.255 115.700 0.006 0.000 2.428 236 S HA -0.121 4.349 4.470 0.000 0.000 0.230 236 S C 1.849 176.452 174.600 0.005 0.000 1.014 236 S CA 1.413 59.616 58.200 0.006 0.000 0.957 236 S CB -0.210 62.994 63.200 0.007 0.000 0.784 236 S HN 0.649 nan 8.310 nan 0.000 0.499 237 K N 1.326 121.729 120.400 0.005 0.000 2.186 237 K HA 0.091 4.411 4.320 0.000 0.000 0.202 237 K C 1.767 178.370 176.600 0.004 0.000 1.052 237 K CA 0.998 57.287 56.287 0.004 0.000 0.965 237 K CB -0.162 32.340 32.500 0.004 0.000 0.746 237 K HN 0.215 nan 8.250 nan 0.000 0.457 238 N N 0.968 119.670 118.700 0.004 0.000 2.188 238 N HA -0.110 4.630 4.740 0.000 0.000 0.184 238 N C 1.619 177.132 175.510 0.004 0.000 1.018 238 N CA 1.342 54.394 53.050 0.004 0.000 0.858 238 N CB -0.289 38.201 38.487 0.005 0.000 0.989 238 N HN 0.318 nan 8.380 nan 0.000 0.426 239 A N 0.755 123.577 122.820 0.004 0.000 1.873 239 A HA -0.135 4.185 4.320 0.000 0.000 0.215 239 A C 2.414 179.999 177.584 0.002 0.000 1.186 239 A CA 2.077 54.115 52.037 0.003 0.000 0.616 239 A CB -0.942 18.059 19.000 0.002 0.000 0.823 239 A HN 0.433 nan 8.150 nan 0.000 0.442 240 S N -0.181 115.520 115.700 0.003 0.000 2.399 240 S HA -0.237 4.233 4.470 0.000 0.000 0.231 240 S C 1.843 176.446 174.600 0.004 0.000 1.022 240 S CA 1.698 59.900 58.200 0.002 0.000 0.983 240 S CB -0.383 62.819 63.200 0.003 0.000 0.803 240 S HN 0.679 nan 8.310 nan 0.000 0.480 241 E N 0.506 120.709 120.200 0.005 0.000 2.152 241 E HA -0.079 4.271 4.350 0.000 0.000 0.192 241 E C 2.118 178.723 176.600 0.008 0.000 0.983 241 E CA 1.065 57.469 56.400 0.007 0.000 0.818 241 E CB -0.279 29.424 29.700 0.006 0.000 0.758 241 E HN 0.739 nan 8.360 nan 0.000 0.467 242 M N 0.090 119.694 119.600 0.007 0.000 2.254 242 M HA -0.069 4.411 4.480 0.000 0.000 0.265 242 M C 1.700 178.006 176.300 0.009 0.000 1.066 242 M CA 1.233 56.538 55.300 0.008 0.000 1.123 242 M CB 0.063 32.667 32.600 0.007 0.000 1.388 242 M HN 0.170 nan 8.290 nan 0.000 0.425 243 I N 0.554 121.127 120.570 0.005 0.000 2.394 243 I HA -0.269 3.901 4.170 0.000 0.000 0.251 243 I C 1.511 177.634 176.117 0.009 0.000 1.136 243 I CA 0.965 62.266 61.300 0.002 0.000 1.425 243 I CB -0.438 37.560 38.000 -0.005 0.000 1.079 243 I HN 0.269 nan 8.210 nan 0.000 0.425 244 D N 0.840 121.247 120.400 0.012 0.000 2.137 244 D HA -0.107 4.533 4.640 0.000 0.000 0.202 244 D C 2.175 178.490 176.300 0.025 0.000 0.970 244 D CA 1.043 55.054 54.000 0.018 0.000 0.837 244 D CB -0.101 40.707 40.800 0.014 0.000 0.981 244 D HN 0.236 nan 8.370 nan 0.000 0.475 245 K N 0.266 120.679 120.400 0.023 0.000 2.057 245 K HA -0.033 4.287 4.320 0.000 0.000 0.207 245 K C 2.289 178.913 176.600 0.041 0.000 1.049 245 K CA 0.540 56.843 56.287 0.027 0.000 0.931 245 K CB -0.110 32.403 32.500 0.021 0.000 0.714 245 K HN 0.136 nan 8.250 nan 0.000 0.440 246 L N 0.571 121.818 121.223 0.040 0.000 2.027 246 L HA -0.171 4.169 4.340 0.000 0.000 0.206 246 L C 2.479 179.407 176.870 0.097 0.000 1.074 246 L CA 1.271 56.146 54.840 0.059 0.000 0.745 246 L CB -0.601 41.479 42.059 0.036 0.000 0.898 246 L HN 0.205 nan 8.230 nan 0.000 0.433 247 T N 0.390 114.987 114.554 0.071 0.000 2.635 247 T HA -0.209 4.141 4.350 0.000 0.000 0.267 247 T C 1.889 176.679 174.700 0.149 0.000 1.040 247 T CA 1.466 63.625 62.100 0.097 0.000 1.156 247 T CB -0.290 68.607 68.868 0.047 0.000 0.863 247 T HN 0.201 nan 8.240 nan 0.000 0.430 248 L N 0.475 121.753 121.223 0.092 0.000 2.141 248 L HA -0.083 4.257 4.340 0.000 0.000 0.209 248 L C 2.865 179.777 176.870 0.069 0.000 1.094 248 L CA 1.074 55.957 54.840 0.072 0.000 0.763 248 L CB -1.122 40.964 42.059 0.044 0.000 0.908 248 L HN 0.289 nan 8.230 nan 0.000 0.437 249 T N -0.018 114.584 114.554 0.080 0.000 2.737 249 T HA -0.198 4.152 4.350 0.000 0.000 0.265 249 T C 1.617 176.357 174.700 0.066 0.000 1.038 249 T CA 1.422 63.559 62.100 0.062 0.000 1.144 249 T CB -0.311 68.596 68.868 0.065 0.000 0.866 249 T HN 0.238 nan 8.240 nan 0.000 0.434 250 F N 2.958 122.908 119.950 0.001 0.000 2.069 250 F HA -0.156 4.371 4.527 0.000 0.000 0.298 250 F C 2.139 177.940 175.800 0.001 0.000 1.113 250 F CA 1.308 59.308 58.000 0.001 0.000 1.214 250 F CB -0.390 38.611 39.000 0.001 0.000 0.978 250 F HN 0.063 nan 8.300 nan 0.000 0.474 251 N N 0.652 119.377 118.700 0.040 0.000 2.120 251 N HA -0.146 4.594 4.740 0.000 0.000 0.188 251 N C 1.934 177.368 175.510 -0.128 0.000 1.024 251 N CA 1.454 54.468 53.050 -0.060 0.000 0.852 251 N CB -0.505 38.023 38.487 0.068 0.000 1.003 251 N HN 0.403 nan 8.380 nan 0.000 0.424 252 R N 0.122 120.576 120.500 -0.076 0.000 2.081 252 R HA 0.002 4.342 4.340 0.000 0.000 0.235 252 R C 1.984 178.218 176.300 -0.110 0.000 1.131 252 R CA 1.397 57.454 56.100 -0.071 0.000 0.960 252 R CB -0.486 29.794 30.300 -0.035 0.000 0.856 252 R HN 0.201 nan 8.270 nan 0.000 0.436 253 T N 0.609 115.070 114.554 -0.155 0.000 2.857 253 T HA -0.106 4.244 4.350 0.000 0.000 0.266 253 T C 1.752 176.318 174.700 -0.223 0.000 1.048 253 T CA 0.969 62.971 62.100 -0.164 0.000 1.139 253 T CB -0.094 68.679 68.868 -0.158 0.000 0.874 253 T HN 0.278 nan 8.240 nan 0.000 0.455 254 R N 0.921 121.200 120.500 -0.368 0.000 2.075 254 R HA -0.074 4.266 4.340 0.000 0.000 0.232 254 R C 2.392 178.584 176.300 -0.180 0.000 1.126 254 R CA 1.337 57.229 56.100 -0.347 0.000 0.963 254 R CB -0.110 29.878 30.300 -0.520 0.000 0.858 254 R HN 0.468 nan 8.270 nan 0.000 0.435 255 Q N -0.272 119.440 119.800 -0.145 0.000 2.050 255 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 255 Q C 2.171 178.131 176.000 -0.068 0.000 0.980 255 Q CA 1.629 57.381 55.803 -0.085 0.000 0.840 255 Q CB -0.120 28.579 28.738 -0.064 0.000 0.898 255 Q HN 0.434 nan 8.270 nan 0.000 0.424 256 A N 0.376 123.153 122.820 -0.072 0.000 1.933 256 A HA -0.131 4.189 4.320 0.000 0.000 0.218 256 A C 2.329 179.881 177.584 -0.052 0.000 1.175 256 A CA 1.188 53.193 52.037 -0.054 0.000 0.628 256 A CB -0.655 18.314 19.000 -0.051 0.000 0.814 256 A HN 0.208 nan 8.150 nan 0.000 0.444 257 V N 0.153 120.027 119.914 -0.067 0.000 2.295 257 V HA -0.275 3.845 4.120 0.000 0.000 0.246 257 V C 2.428 178.496 176.094 -0.042 0.000 1.049 257 V CA 2.142 64.410 62.300 -0.054 0.000 1.024 257 V CB -0.595 31.189 31.823 -0.065 0.000 0.648 257 V HN 0.592 nan 8.190 nan 0.000 0.447 258 I N -0.324 120.218 120.570 -0.046 0.000 2.179 258 I HA -0.238 3.932 4.170 0.000 0.000 0.242 258 I C 2.540 178.641 176.117 -0.026 0.000 1.088 258 I CA 1.928 63.209 61.300 -0.033 0.000 1.357 258 I CB -0.736 37.244 38.000 -0.033 0.000 1.051 258 I HN 0.305 nan 8.210 nan 0.000 0.409 259 T N 0.478 115.015 114.554 -0.028 0.000 2.684 259 T HA -0.263 4.087 4.350 0.000 0.000 0.267 259 T C 1.932 176.621 174.700 -0.019 0.000 1.036 259 T CA 1.660 63.746 62.100 -0.022 0.000 1.148 259 T CB -0.234 68.621 68.868 -0.023 0.000 0.863 259 T HN 0.284 nan 8.240 nan 0.000 0.436 260 K N 0.886 121.273 120.400 -0.022 0.000 2.026 260 K HA -0.177 4.143 4.320 0.000 0.000 0.208 260 K C 2.390 178.981 176.600 -0.016 0.000 1.048 260 K CA 1.767 58.043 56.287 -0.018 0.000 0.929 260 K CB -0.100 32.388 32.500 -0.021 0.000 0.713 260 K HN 0.433 nan 8.250 nan 0.000 0.439 261 E N 0.239 120.429 120.200 -0.017 0.000 2.077 261 E HA -0.218 4.132 4.350 0.000 0.000 0.193 261 E C 1.966 178.560 176.600 -0.011 0.000 0.989 261 E CA 1.054 57.446 56.400 -0.013 0.000 0.800 261 E CB -0.107 29.585 29.700 -0.014 0.000 0.746 261 E HN 0.215 nan 8.360 nan 0.000 0.452 262 L N 0.880 122.096 121.223 -0.012 0.000 2.056 262 L HA -0.068 4.272 4.340 0.000 0.000 0.207 262 L C 2.119 178.984 176.870 -0.009 0.000 1.078 262 L CA 1.503 56.337 54.840 -0.010 0.000 0.749 262 L CB -0.479 41.574 42.059 -0.010 0.000 0.901 262 L HN 0.323 nan 8.230 nan 0.000 0.433 263 I N -0.763 119.801 120.570 -0.010 0.000 2.286 263 I HA -0.287 3.883 4.170 0.000 0.000 0.248 263 I C 2.278 178.391 176.117 -0.007 0.000 1.115 263 I CA 1.098 62.393 61.300 -0.008 0.000 1.392 263 I CB -0.225 37.769 38.000 -0.009 0.000 1.065 263 I HN 0.352 nan 8.210 nan 0.000 0.418 264 E N 0.828 121.023 120.200 -0.008 0.000 2.072 264 E HA -0.195 4.155 4.350 0.000 0.000 0.191 264 E C 2.299 178.896 176.600 -0.006 0.000 0.985 264 E CA 1.216 57.612 56.400 -0.007 0.000 0.801 264 E CB -0.075 29.621 29.700 -0.007 0.000 0.750 264 E HN 0.479 nan 8.360 nan 0.000 0.452 265 I N 1.007 121.574 120.570 -0.006 0.000 2.142 265 I HA -0.299 3.871 4.170 0.000 0.000 0.240 265 I C 2.351 178.466 176.117 -0.004 0.000 1.078 265 I CA 1.188 62.485 61.300 -0.005 0.000 1.343 265 I CB -0.208 37.789 38.000 -0.005 0.000 1.046 265 I HN 0.084 nan 8.210 nan 0.000 0.405 266 I N 0.008 120.575 120.570 -0.005 0.000 2.179 266 I HA -0.296 3.874 4.170 0.000 0.000 0.242 266 I C 2.610 178.725 176.117 -0.004 0.000 1.088 266 I CA 1.376 62.674 61.300 -0.004 0.000 1.357 266 I CB -0.395 37.602 38.000 -0.005 0.000 1.051 266 I HN 0.146 nan 8.210 nan 0.000 0.409 267 S N 0.761 116.458 115.700 -0.004 0.000 2.370 267 S HA -0.159 4.311 4.470 0.000 0.000 0.226 267 S C 2.135 176.733 174.600 -0.003 0.000 1.033 267 S CA 1.493 59.690 58.200 -0.004 0.000 1.011 267 S CB -0.890 62.308 63.200 -0.004 0.000 0.852 267 S HN 0.659 nan 8.310 nan 0.000 0.457 268 G N 1.157 109.955 108.800 -0.003 0.000 2.408 268 G HA2 0.036 3.996 3.960 0.000 0.000 0.217 268 G HA3 0.036 3.996 3.960 0.000 0.000 0.217 268 G C 1.548 176.447 174.900 -0.003 0.000 1.150 268 G CA 0.814 45.912 45.100 -0.003 0.000 0.776 268 G HN 0.574 nan 8.290 nan 0.000 0.542 269 A N 1.344 124.162 122.820 -0.003 0.000 1.858 269 A HA 0.266 4.586 4.320 0.000 0.000 0.216 269 A C 2.800 180.383 177.584 -0.002 0.000 1.190 269 A CA 2.300 54.335 52.037 -0.002 0.000 0.617 269 A CB -0.871 18.127 19.000 -0.002 0.000 0.827 269 A HN 0.794 nan 8.150 nan 0.000 0.443 270 A N -0.452 122.366 122.820 -0.002 0.000 2.015 270 A HA 0.260 4.580 4.320 0.000 0.000 0.219 270 A C 2.270 179.853 177.584 -0.002 0.000 1.163 270 A CA 1.652 53.687 52.037 -0.002 0.000 0.646 270 A CB -0.740 18.259 19.000 -0.002 0.000 0.806 270 A HN 1.077 nan 8.150 nan 0.000 0.448 271 A N -0.744 122.075 122.820 -0.002 0.000 2.209 271 A HA 0.352 4.672 4.320 0.000 0.000 0.212 271 A C 1.117 178.700 177.584 -0.002 0.000 1.158 271 A CA 0.086 52.121 52.037 -0.002 0.000 0.742 271 A CB -0.403 18.595 19.000 -0.002 0.000 0.790 271 A HN 0.471 nan 8.150 nan 0.000 0.472 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.340 4.340 0.000 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502