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 1lia_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSVITTTIS AADAAGRYPS TSDLQSVQGN IQRAAARLEA AEKLGSNHEA DATA SEQUENCE VVKEAGDACF SKYGYNXXKN PGEAGENQEK INKCYRDIDH YMRLINYTLV DATA SEQUENCE VGGTGPLDEW GIAGAREVYR TLNLPSAAYI AAFVFTRDRR XXDMSAQAGV DATA SEQUENCE XXXXXXXXXX EFCTALDYLI NSLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.225 176.300 -0.124 0.000 1.140 1 M CA 0.000 55.203 55.300 -0.161 0.000 0.988 1 M CB 0.000 32.480 32.600 -0.200 0.000 1.302 2 K N 2.633 122.958 120.400 -0.125 0.000 2.416 2 K HA 0.414 4.733 4.320 -0.001 0.000 0.283 2 K C -0.133 176.403 176.600 -0.106 0.000 1.037 2 K CA 0.466 56.692 56.287 -0.102 0.000 0.995 2 K CB 0.674 33.114 32.500 -0.100 0.000 0.938 2 K HN 0.790 nan 8.250 nan 0.000 0.475 3 S N 1.285 116.936 115.700 -0.081 0.000 2.688 3 S HA 0.212 4.681 4.470 -0.001 0.000 0.275 3 S C 0.723 175.291 174.600 -0.053 0.000 1.175 3 S CA -0.839 57.319 58.200 -0.069 0.000 0.818 3 S CB 1.144 64.308 63.200 -0.060 0.000 1.157 3 S HN 0.177 nan 8.310 nan 0.000 0.482 4 V N 1.254 121.142 119.914 -0.043 0.000 2.295 4 V HA -0.103 4.017 4.120 -0.001 0.000 0.246 4 V C 2.250 178.328 176.094 -0.027 0.000 1.049 4 V CA 2.173 64.453 62.300 -0.032 0.000 1.024 4 V CB -1.164 30.643 31.823 -0.026 0.000 0.648 4 V HN 0.779 nan 8.190 nan 0.000 0.447 5 I N -0.249 120.305 120.570 -0.027 0.000 2.500 5 I HA -0.147 4.023 4.170 -0.001 0.000 0.252 5 I C 2.491 178.592 176.117 -0.026 0.000 1.142 5 I CA 1.389 62.676 61.300 -0.022 0.000 1.451 5 I CB -0.757 37.231 38.000 -0.019 0.000 1.093 5 I HN 0.257 nan 8.210 nan 0.000 0.430 6 T N 0.331 114.865 114.554 -0.033 0.000 2.821 6 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 6 T C 1.949 176.629 174.700 -0.033 0.000 1.046 6 T CA 1.888 63.967 62.100 -0.036 0.000 1.139 6 T CB -0.182 68.658 68.868 -0.046 0.000 0.871 6 T HN 0.354 nan 8.240 nan 0.000 0.454 7 T N 1.793 116.327 114.554 -0.034 0.000 2.857 7 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 7 T C 2.416 177.103 174.700 -0.023 0.000 1.048 7 T CA 1.644 63.726 62.100 -0.030 0.000 1.139 7 T CB -0.501 68.347 68.868 -0.032 0.000 0.874 7 T HN 0.622 nan 8.240 nan 0.000 0.455 8 T N 1.469 116.011 114.554 -0.019 0.000 2.737 8 T HA 0.058 4.407 4.350 -0.001 0.000 0.265 8 T C 2.036 176.727 174.700 -0.015 0.000 1.038 8 T CA 0.725 62.817 62.100 -0.014 0.000 1.144 8 T CB -0.635 68.228 68.868 -0.009 0.000 0.866 8 T HN 0.289 nan 8.240 nan 0.000 0.434 9 I N 1.669 122.228 120.570 -0.018 0.000 2.226 9 I HA -0.169 4.001 4.170 -0.001 0.000 0.245 9 I C 2.925 179.027 176.117 -0.025 0.000 1.100 9 I CA 1.124 62.411 61.300 -0.022 0.000 1.374 9 I CB -0.507 37.479 38.000 -0.024 0.000 1.057 9 I HN 0.212 nan 8.210 nan 0.000 0.413 10 S N 0.552 116.236 115.700 -0.026 0.000 2.383 10 S HA -0.216 4.253 4.470 -0.001 0.000 0.229 10 S C 2.200 176.786 174.600 -0.023 0.000 1.030 10 S CA 1.450 59.634 58.200 -0.026 0.000 1.002 10 S CB -0.351 62.833 63.200 -0.026 0.000 0.829 10 S HN 0.568 nan 8.310 nan 0.000 0.467 11 A N 1.115 123.923 122.820 -0.019 0.000 1.929 11 A HA 0.231 4.550 4.320 -0.001 0.000 0.216 11 A C 2.307 179.883 177.584 -0.013 0.000 1.176 11 A CA 1.513 53.541 52.037 -0.015 0.000 0.628 11 A CB -0.878 18.115 19.000 -0.012 0.000 0.816 11 A HN 0.508 nan 8.150 nan 0.000 0.444 12 A N -0.179 122.633 122.820 -0.015 0.000 1.897 12 A HA -0.125 4.194 4.320 -0.001 0.000 0.215 12 A C 1.867 179.435 177.584 -0.027 0.000 1.181 12 A CA 1.938 53.967 52.037 -0.013 0.000 0.620 12 A CB -0.571 18.422 19.000 -0.011 0.000 0.821 12 A HN 0.461 nan 8.150 nan 0.000 0.443 13 D N 0.067 120.447 120.400 -0.035 0.000 2.117 13 D HA -0.051 4.588 4.640 -0.001 0.000 0.197 13 D C 2.033 178.312 176.300 -0.034 0.000 0.987 13 D CA 1.514 55.487 54.000 -0.044 0.000 0.829 13 D CB -0.212 40.563 40.800 -0.042 0.000 0.961 13 D HN 0.322 nan 8.370 nan 0.000 0.460 14 A N 0.190 122.995 122.820 -0.025 0.000 1.972 14 A HA 0.051 4.370 4.320 -0.001 0.000 0.219 14 A C 2.184 179.758 177.584 -0.016 0.000 1.169 14 A CA 1.941 53.967 52.037 -0.019 0.000 0.635 14 A CB -0.607 18.384 19.000 -0.016 0.000 0.810 14 A HN 0.289 nan 8.150 nan 0.000 0.446 15 A N -1.790 121.021 122.820 -0.014 0.000 2.275 15 A HA 0.432 4.752 4.320 -0.001 0.000 0.212 15 A C 1.740 179.318 177.584 -0.010 0.000 1.201 15 A CA 1.066 53.098 52.037 -0.008 0.000 0.843 15 A CB -0.931 18.068 19.000 -0.002 0.000 0.873 15 A HN 1.817 nan 8.150 nan 0.000 0.492 16 G N -0.013 108.773 108.800 -0.024 0.000 2.203 16 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.263 16 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.263 16 G C 0.266 175.145 174.900 -0.036 0.000 1.012 16 G CA 0.617 45.695 45.100 -0.037 0.000 0.749 16 G HN 0.685 nan 8.290 nan 0.000 0.512 17 R N -1.086 119.403 120.500 -0.019 0.000 2.410 17 R HA 0.507 4.846 4.340 -0.001 0.000 0.288 17 R C 0.140 176.448 176.300 0.014 0.000 1.051 17 R CA -0.740 55.375 56.100 0.024 0.000 1.021 17 R CB 0.649 30.971 30.300 0.038 0.000 1.032 17 R HN 0.245 nan 8.270 nan 0.000 0.481 18 Y N 2.599 122.897 120.300 -0.005 0.000 2.426 18 Y HA 0.053 4.602 4.550 -0.001 0.000 0.344 18 Y C -1.331 174.566 175.900 -0.005 0.000 1.256 18 Y CA -1.352 56.746 58.100 -0.005 0.000 1.451 18 Y CB 0.077 38.534 38.460 -0.004 0.000 1.342 18 Y HN 0.435 nan 8.280 nan 0.000 0.600 19 P HA 0.012 nan 4.420 nan 0.000 0.265 19 P C -0.741 176.608 177.300 0.081 0.000 1.193 19 P CA 0.110 63.262 63.100 0.088 0.000 0.765 19 P CB 0.917 32.656 31.700 0.065 0.000 0.823 20 S N 0.603 116.332 115.700 0.049 0.000 2.894 20 S HA 0.322 4.791 4.470 -0.001 0.000 0.298 20 S C 1.368 175.980 174.600 0.020 0.000 1.054 20 S CA 0.026 58.245 58.200 0.033 0.000 0.903 20 S CB 0.446 63.664 63.200 0.030 0.000 1.356 20 S HN 0.446 nan 8.310 nan 0.000 0.626 21 T N 0.990 115.552 114.554 0.013 0.000 2.812 21 T HA -0.067 4.282 4.350 -0.001 0.000 0.264 21 T C 1.910 176.615 174.700 0.007 0.000 1.042 21 T CA 2.061 64.166 62.100 0.008 0.000 1.140 21 T CB -1.284 67.587 68.868 0.004 0.000 0.870 21 T HN 0.705 nan 8.240 nan 0.000 0.445 22 S N 1.358 117.063 115.700 0.007 0.000 2.400 22 S HA -0.130 4.339 4.470 -0.001 0.000 0.232 22 S C 1.660 176.263 174.600 0.005 0.000 1.025 22 S CA 1.330 59.533 58.200 0.005 0.000 0.993 22 S CB -0.452 62.750 63.200 0.005 0.000 0.808 22 S HN 0.581 nan 8.310 nan 0.000 0.478 23 D N 1.700 122.105 120.400 0.008 0.000 2.194 23 D HA 0.102 4.742 4.640 -0.001 0.000 0.204 23 D C 1.936 178.240 176.300 0.007 0.000 0.964 23 D CA 0.715 54.719 54.000 0.007 0.000 0.846 23 D CB -0.178 40.630 40.800 0.013 0.000 0.962 23 D HN 0.398 nan 8.370 nan 0.000 0.490 24 L N 0.432 121.660 121.223 0.009 0.000 2.179 24 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 24 L C 2.473 179.345 176.870 0.003 0.000 1.096 24 L CA 0.678 55.522 54.840 0.007 0.000 0.779 24 L CB -0.302 41.762 42.059 0.008 0.000 0.922 24 L HN -0.090 nan 8.230 nan 0.000 0.443 25 Q N -0.421 119.380 119.800 0.003 0.000 2.119 25 Q HA -0.148 4.191 4.340 -0.001 0.000 0.201 25 Q C 2.469 178.469 176.000 -0.001 0.000 0.972 25 Q CA 1.588 57.392 55.803 0.001 0.000 0.847 25 Q CB 0.031 28.770 28.738 0.001 0.000 0.903 25 Q HN 0.360 nan 8.270 nan 0.000 0.433 26 S N -0.165 115.535 115.700 -0.001 0.000 2.355 26 S HA -0.103 4.366 4.470 -0.001 0.000 0.222 26 S C 2.006 176.603 174.600 -0.005 0.000 1.031 26 S CA 1.017 59.214 58.200 -0.004 0.000 0.993 26 S CB -0.062 63.135 63.200 -0.006 0.000 0.859 26 S HN 0.158 nan 8.310 nan 0.000 0.453 27 V N 1.928 121.840 119.914 -0.004 0.000 2.626 27 V HA -0.153 3.967 4.120 -0.001 0.000 0.252 27 V C 2.486 178.578 176.094 -0.003 0.000 1.067 27 V CA 1.465 63.763 62.300 -0.004 0.000 1.081 27 V CB -0.613 31.209 31.823 -0.002 0.000 0.686 27 V HN 0.489 nan 8.190 nan 0.000 0.468 28 Q N 0.294 120.093 119.800 -0.001 0.000 2.167 28 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 28 Q C 2.261 178.260 176.000 -0.001 0.000 0.970 28 Q CA 1.746 57.548 55.803 -0.001 0.000 0.855 28 Q CB -0.287 28.451 28.738 0.000 0.000 0.911 28 Q HN 0.679 nan 8.270 nan 0.000 0.438 29 G N 1.242 110.041 108.800 -0.003 0.000 2.408 29 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 29 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 29 G C 1.336 176.234 174.900 -0.005 0.000 1.150 29 G CA 0.689 45.786 45.100 -0.004 0.000 0.776 29 G HN 0.354 nan 8.290 nan 0.000 0.542 30 N N 0.867 119.563 118.700 -0.006 0.000 2.120 30 N HA -0.079 4.660 4.740 -0.001 0.000 0.188 30 N C 2.270 177.779 175.510 -0.003 0.000 1.024 30 N CA 1.081 54.127 53.050 -0.007 0.000 0.852 30 N CB -0.193 38.288 38.487 -0.010 0.000 1.003 30 N HN 0.375 nan 8.380 nan 0.000 0.424 31 I N 1.268 121.837 120.570 -0.002 0.000 2.252 31 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 31 I C 2.276 178.394 176.117 0.002 0.000 1.102 31 I CA 0.710 62.010 61.300 0.001 0.000 1.385 31 I CB -0.190 37.810 38.000 0.001 0.000 1.064 31 I HN 0.112 nan 8.210 nan 0.000 0.414 32 Q N 0.248 120.049 119.800 0.001 0.000 2.170 32 Q HA -0.220 4.120 4.340 -0.001 0.000 0.203 32 Q C 2.082 178.084 176.000 0.003 0.000 0.976 32 Q CA 1.315 57.119 55.803 0.002 0.000 0.858 32 Q CB -0.462 28.277 28.738 0.002 0.000 0.907 32 Q HN 0.321 nan 8.270 nan 0.000 0.433 33 R N 0.357 120.859 120.500 0.002 0.000 2.290 33 R HA 0.244 4.583 4.340 -0.001 0.000 0.197 33 R C 1.800 178.104 176.300 0.007 0.000 0.913 33 R CA 0.751 56.853 56.100 0.004 0.000 1.040 33 R CB -0.334 29.967 30.300 0.001 0.000 0.992 33 R HN 0.179 nan 8.270 nan 0.000 0.500 34 A N 0.632 123.456 122.820 0.006 0.000 1.917 34 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 34 A C 2.308 179.900 177.584 0.014 0.000 1.182 34 A CA 1.943 53.986 52.037 0.010 0.000 0.633 34 A CB -1.044 17.961 19.000 0.008 0.000 0.819 34 A HN 0.417 nan 8.150 nan 0.000 0.448 35 A N -0.338 122.490 122.820 0.012 0.000 1.883 35 A HA 0.082 4.401 4.320 -0.001 0.000 0.217 35 A C 2.516 180.110 177.584 0.016 0.000 1.186 35 A CA 2.477 54.522 52.037 0.013 0.000 0.624 35 A CB -1.039 17.967 19.000 0.011 0.000 0.822 35 A HN 1.178 nan 8.150 nan 0.000 0.444 36 A N 0.286 123.116 122.820 0.017 0.000 1.968 36 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 36 A C 2.205 179.807 177.584 0.029 0.000 1.169 36 A CA 1.432 53.481 52.037 0.020 0.000 0.638 36 A CB -0.420 18.592 19.000 0.019 0.000 0.812 36 A HN 0.723 nan 8.150 nan 0.000 0.446 37 R N -0.382 120.136 120.500 0.030 0.000 2.127 37 R HA 0.180 4.519 4.340 -0.001 0.000 0.217 37 R C 1.536 177.863 176.300 0.045 0.000 1.074 37 R CA 1.015 57.139 56.100 0.040 0.000 0.991 37 R CB -0.564 29.755 30.300 0.031 0.000 0.895 37 R HN 0.384 nan 8.270 nan 0.000 0.450 38 L N 1.272 122.517 121.223 0.036 0.000 2.291 38 L HA -0.028 4.312 4.340 -0.001 0.000 0.214 38 L C 2.608 179.501 176.870 0.038 0.000 1.120 38 L CA 1.261 56.125 54.840 0.040 0.000 0.799 38 L CB -0.582 41.496 42.059 0.032 0.000 0.925 38 L HN 0.434 nan 8.230 nan 0.000 0.446 39 E N 0.968 121.185 120.200 0.029 0.000 2.031 39 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 39 E C 2.226 178.837 176.600 0.018 0.000 0.994 39 E CA 1.351 57.763 56.400 0.020 0.000 0.800 39 E CB 0.117 29.825 29.700 0.013 0.000 0.752 39 E HN 0.408 nan 8.360 nan 0.000 0.447 40 A N 1.312 124.149 122.820 0.028 0.000 1.940 40 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 40 A C 2.379 179.996 177.584 0.056 0.000 1.176 40 A CA 2.044 54.099 52.037 0.030 0.000 0.631 40 A CB -0.726 18.335 19.000 0.101 0.000 0.814 40 A HN 0.418 nan 8.150 nan 0.000 0.446 41 A N -0.831 122.035 122.820 0.075 0.000 1.902 41 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 41 A C 2.069 179.701 177.584 0.080 0.000 1.181 41 A CA 1.738 53.830 52.037 0.092 0.000 0.623 41 A CB -0.451 18.604 19.000 0.092 0.000 0.818 41 A HN 0.462 nan 8.150 nan 0.000 0.443 42 E N 0.067 120.302 120.200 0.058 0.000 2.058 42 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 42 E C 1.992 178.619 176.600 0.044 0.000 0.997 42 E CA 1.523 57.954 56.400 0.051 0.000 0.801 42 E CB -0.149 29.572 29.700 0.036 0.000 0.746 42 E HN 0.401 nan 8.360 nan 0.000 0.450 43 K N 0.465 120.876 120.400 0.018 0.000 2.057 43 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 43 K C 2.050 178.654 176.600 0.006 0.000 1.050 43 K CA 0.557 56.839 56.287 -0.009 0.000 0.935 43 K CB -0.558 31.903 32.500 -0.065 0.000 0.715 43 K HN 0.083 nan 8.250 nan 0.000 0.439 44 L N -0.241 120.999 121.223 0.029 0.000 2.109 44 L HA 0.091 4.431 4.340 -0.001 0.000 0.207 44 L C 1.906 178.870 176.870 0.157 0.000 1.086 44 L CA 2.082 56.977 54.840 0.092 0.000 0.760 44 L CB -1.038 41.108 42.059 0.144 0.000 0.910 44 L HN 0.208 nan 8.230 nan 0.000 0.437 45 G N -1.211 107.672 108.800 0.137 0.000 2.440 45 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 45 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 45 G C 1.537 176.575 174.900 0.230 0.000 1.154 45 G CA 0.957 46.160 45.100 0.172 0.000 0.767 45 G HN 0.483 nan 8.290 nan 0.000 0.552 46 S N -0.068 115.711 115.700 0.132 0.000 2.335 46 S HA -0.077 4.392 4.470 -0.001 0.000 0.216 46 S C 1.572 176.202 174.600 0.050 0.000 1.032 46 S CA 0.704 58.955 58.200 0.084 0.000 1.000 46 S CB -0.201 63.024 63.200 0.041 0.000 0.928 46 S HN 0.504 nan 8.310 nan 0.000 0.434 47 N N 0.454 119.180 118.700 0.044 0.000 2.761 47 N HA 0.079 4.818 4.740 -0.001 0.000 0.317 47 N C 0.532 176.065 175.510 0.039 0.000 1.546 47 N CA -0.087 52.962 53.050 -0.001 0.000 1.015 47 N CB 0.218 38.705 38.487 -0.001 0.000 1.343 47 N HN 0.545 nan 8.380 nan 0.000 0.504 48 H N -0.611 118.495 119.070 0.061 0.000 2.363 48 H HA 0.046 4.601 4.556 -0.001 0.000 0.301 48 H C 1.257 176.642 175.328 0.096 0.000 1.074 48 H CA 1.273 57.373 56.048 0.086 0.000 1.354 48 H CB 0.083 29.897 29.762 0.087 0.000 1.397 48 H HN 0.224 nan 8.280 nan 0.000 0.516 49 E N 1.154 121.269 120.200 -0.142 0.000 2.110 49 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 49 E C 2.451 179.087 176.600 0.061 0.000 0.988 49 E CA 1.146 57.550 56.400 0.006 0.000 0.804 49 E CB -0.257 29.386 29.700 -0.095 0.000 0.745 49 E HN 0.641 nan 8.360 nan 0.000 0.458 50 A N 0.944 123.778 122.820 0.024 0.000 1.865 50 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 50 A C 2.538 180.195 177.584 0.121 0.000 1.191 50 A CA 2.059 54.131 52.037 0.059 0.000 0.623 50 A CB -1.105 17.917 19.000 0.036 0.000 0.826 50 A HN 0.279 nan 8.150 nan 0.000 0.444 51 V N -2.320 117.684 119.914 0.149 0.000 2.548 51 V HA -0.086 4.034 4.120 -0.001 0.000 0.249 51 V C 2.079 178.316 176.094 0.239 0.000 1.055 51 V CA 2.022 64.445 62.300 0.205 0.000 1.065 51 V CB -0.810 31.144 31.823 0.219 0.000 0.681 51 V HN 0.188 nan 8.190 nan 0.000 0.462 52 V N 0.713 120.767 119.914 0.233 0.000 2.515 52 V HA -0.172 3.947 4.120 -0.001 0.000 0.250 52 V C 2.645 178.889 176.094 0.250 0.000 1.058 52 V CA 2.424 64.867 62.300 0.238 0.000 1.064 52 V CB -0.731 31.242 31.823 0.250 0.000 0.675 52 V HN 0.676 nan 8.190 nan 0.000 0.461 53 K N 0.718 121.274 120.400 0.260 0.000 1.984 53 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 53 K C 2.070 178.824 176.600 0.257 0.000 1.046 53 K CA 1.679 58.153 56.287 0.312 0.000 0.934 53 K CB -0.413 32.186 32.500 0.165 0.000 0.717 53 K HN 0.452 nan 8.250 nan 0.000 0.438 54 E N -0.089 120.218 120.200 0.179 0.000 2.065 54 E HA -0.282 4.067 4.350 -0.001 0.000 0.201 54 E C 1.963 178.544 176.600 -0.031 0.000 1.016 54 E CA 1.652 58.124 56.400 0.120 0.000 0.818 54 E CB -0.346 29.536 29.700 0.303 0.000 0.749 54 E HN 0.477 nan 8.360 nan 0.000 0.453 55 A N 1.023 123.925 122.820 0.137 0.000 1.902 55 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 55 A C 2.438 179.947 177.584 -0.125 0.000 1.181 55 A CA 1.850 53.954 52.037 0.110 0.000 0.623 55 A CB -1.043 18.084 19.000 0.212 0.000 0.818 55 A HN 0.370 nan 8.150 nan 0.000 0.443 56 G N -0.104 108.585 108.800 -0.185 0.000 2.433 56 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.216 56 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.216 56 G C 1.163 175.873 174.900 -0.316 0.000 1.186 56 G CA 1.177 45.930 45.100 -0.579 0.000 0.779 56 G HN 0.438 nan 8.290 nan 0.000 0.543 57 D N 1.089 121.495 120.400 0.010 0.000 2.158 57 D HA -0.110 4.530 4.640 -0.001 0.000 0.197 57 D C 2.799 179.061 176.300 -0.062 0.000 0.995 57 D CA 1.301 55.374 54.000 0.121 0.000 0.846 57 D CB -0.451 40.381 40.800 0.053 0.000 0.941 57 D HN 0.311 nan 8.370 nan 0.000 0.456 58 A N 0.580 123.231 122.820 -0.282 0.000 1.933 58 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 58 A C 2.560 179.988 177.584 -0.261 0.000 1.175 58 A CA 1.739 53.552 52.037 -0.372 0.000 0.628 58 A CB -1.010 17.641 19.000 -0.582 0.000 0.814 58 A HN 0.505 nan 8.150 nan 0.000 0.444 59 C N -1.535 117.575 119.300 -0.316 0.000 2.466 59 C HA 0.017 4.476 4.460 -0.001 0.000 0.278 59 C C 2.325 177.136 174.990 -0.298 0.000 1.288 59 C CA 1.058 59.864 59.018 -0.353 0.000 1.722 59 C CB -1.635 25.741 27.740 -0.607 0.000 2.017 59 C HN 0.488 nan 8.230 nan 0.000 0.488 60 F N 2.299 122.166 119.950 -0.138 0.000 2.325 60 F HA 0.043 4.570 4.527 -0.001 0.000 0.299 60 F C 2.761 178.506 175.800 -0.091 0.000 1.090 60 F CA 1.610 59.553 58.000 -0.095 0.000 1.392 60 F CB -0.728 38.227 39.000 -0.076 0.000 1.053 60 F HN 0.174 nan 8.300 nan 0.000 0.521 61 S N -0.442 115.281 115.700 0.038 0.000 2.481 61 S HA -0.153 4.317 4.470 -0.001 0.000 0.231 61 S C 1.887 176.426 174.600 -0.101 0.000 0.996 61 S CA 1.055 59.235 58.200 -0.034 0.000 0.942 61 S CB -0.140 63.012 63.200 -0.080 0.000 0.768 61 S HN 0.226 nan 8.310 nan 0.000 0.520 62 K N 0.485 120.765 120.400 -0.200 0.000 2.276 62 K HA 0.128 4.447 4.320 -0.001 0.000 0.198 62 K C -0.691 175.595 176.600 -0.524 0.000 1.052 62 K CA 0.651 56.683 56.287 -0.425 0.000 0.984 62 K CB 0.182 32.327 32.500 -0.593 0.000 0.836 62 K HN 0.242 nan 8.250 nan 0.000 0.490 63 Y N -0.317 120.014 120.300 0.051 0.000 2.592 63 Y HA 0.367 4.916 4.550 -0.001 0.000 0.354 63 Y C 0.947 176.891 175.900 0.072 0.000 1.063 63 Y CA -1.015 57.179 58.100 0.156 0.000 1.205 63 Y CB 1.211 39.740 38.460 0.114 0.000 1.106 63 Y HN 0.062 nan 8.280 nan 0.000 0.649 64 G N 0.429 109.378 108.800 0.249 0.000 2.422 64 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.218 64 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.218 64 G C 1.437 176.428 174.900 0.152 0.000 1.140 64 G CA 1.079 46.282 45.100 0.170 0.000 0.775 64 G HN 0.739 nan 8.290 nan 0.000 0.545 65 Y N 1.580 121.956 120.300 0.126 0.000 2.298 65 Y HA -0.081 4.468 4.550 -0.001 0.000 0.287 65 Y C 1.198 177.152 175.900 0.090 0.000 1.164 65 Y CA -0.196 57.958 58.100 0.090 0.000 1.229 65 Y CB -1.232 37.274 38.460 0.076 0.000 0.977 65 Y HN 0.019 nan 8.280 nan 0.000 0.538 70 N N 4.003 122.710 118.700 0.012 0.000 2.353 70 N HA 0.024 4.764 4.740 -0.001 0.000 0.248 70 N C -2.619 172.903 175.510 0.021 0.000 1.240 70 N CA -0.677 52.392 53.050 0.032 0.000 0.862 70 N CB -0.050 38.482 38.487 0.074 0.000 1.086 70 N HN 0.040 nan 8.380 nan 0.000 0.453 71 P HA 0.011 nan 4.420 nan 0.000 0.265 71 P C 0.796 178.111 177.300 0.025 0.000 1.187 71 P CA 0.481 63.591 63.100 0.016 0.000 0.766 71 P CB 0.354 32.062 31.700 0.013 0.000 0.820 72 G N 0.931 109.744 108.800 0.021 0.000 2.179 72 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.260 72 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.260 72 G C 0.110 175.027 174.900 0.028 0.000 0.977 72 G CA 0.346 45.461 45.100 0.025 0.000 0.641 72 G HN 0.590 nan 8.290 nan 0.000 0.533 73 E N -1.059 119.154 120.200 0.021 0.000 2.281 73 E HA 0.809 5.158 4.350 -0.001 0.000 0.257 73 E C 1.251 177.845 176.600 -0.009 0.000 0.971 73 E CA 0.135 56.540 56.400 0.009 0.000 0.839 73 E CB 1.083 30.785 29.700 0.004 0.000 1.238 73 E HN 0.515 nan 8.360 nan 0.000 0.412 74 A N 0.495 123.296 122.820 -0.032 0.000 2.248 74 A HA 0.131 4.450 4.320 -0.001 0.000 0.210 74 A C 1.099 178.692 177.584 0.015 0.000 1.174 74 A CA 1.261 53.285 52.037 -0.021 0.000 0.750 74 A CB -0.388 18.577 19.000 -0.058 0.000 0.780 74 A HN 0.399 nan 8.150 nan 0.000 0.478 75 G N -0.116 108.703 108.800 0.032 0.000 4.803 75 G HA2 0.343 4.302 3.960 -0.001 0.000 0.266 75 G HA3 0.343 4.302 3.960 -0.001 0.000 0.266 75 G C 0.567 175.455 174.900 -0.019 0.000 1.111 75 G CA 0.543 45.679 45.100 0.060 0.000 0.874 75 G HN 0.607 nan 8.290 nan 0.000 0.555 76 E N 0.468 120.660 120.200 -0.013 0.000 2.106 76 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 76 E C 0.833 177.414 176.600 -0.033 0.000 0.984 76 E CA 0.948 57.335 56.400 -0.021 0.000 0.806 76 E CB -0.178 29.518 29.700 -0.006 0.000 0.750 76 E HN 0.465 nan 8.360 nan 0.000 0.458 77 N N -0.726 117.958 118.700 -0.027 0.000 2.545 77 N HA 0.032 4.771 4.740 -0.001 0.000 0.289 77 N C 0.279 175.765 175.510 -0.040 0.000 1.279 77 N CA -0.758 52.272 53.050 -0.034 0.000 0.824 77 N CB 0.856 39.331 38.487 -0.020 0.000 1.395 77 N HN -0.177 nan 8.380 nan 0.000 0.526 78 Q N -0.305 119.468 119.800 -0.046 0.000 2.119 78 Q HA -0.103 4.236 4.340 -0.001 0.000 0.201 78 Q C 1.392 177.380 176.000 -0.020 0.000 0.972 78 Q CA 1.513 57.286 55.803 -0.049 0.000 0.847 78 Q CB -0.309 28.395 28.738 -0.057 0.000 0.903 78 Q HN 0.763 nan 8.270 nan 0.000 0.433 79 E N 0.286 120.481 120.200 -0.008 0.000 2.070 79 E HA -0.246 4.103 4.350 -0.001 0.000 0.197 79 E C 1.659 178.274 176.600 0.025 0.000 1.004 79 E CA 1.412 57.816 56.400 0.007 0.000 0.805 79 E CB 0.046 29.751 29.700 0.008 0.000 0.744 79 E HN 0.351 nan 8.360 nan 0.000 0.451 80 K N 0.111 120.525 120.400 0.024 0.000 2.026 80 K HA -0.107 4.213 4.320 -0.001 0.000 0.208 80 K C 2.355 179.004 176.600 0.081 0.000 1.048 80 K CA 1.453 57.765 56.287 0.043 0.000 0.929 80 K CB -0.179 32.339 32.500 0.031 0.000 0.713 80 K HN 0.199 nan 8.250 nan 0.000 0.439 81 I N 1.702 122.315 120.570 0.072 0.000 2.286 81 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 81 I C 1.764 178.032 176.117 0.252 0.000 1.115 81 I CA 0.916 62.307 61.300 0.152 0.000 1.392 81 I CB -0.337 37.630 38.000 -0.056 0.000 1.065 81 I HN 0.211 nan 8.210 nan 0.000 0.418 82 N N 1.120 119.895 118.700 0.125 0.000 2.166 82 N HA -0.160 4.580 4.740 -0.001 0.000 0.186 82 N C 1.736 177.330 175.510 0.141 0.000 1.019 82 N CA 1.185 54.303 53.050 0.115 0.000 0.856 82 N CB -0.210 38.295 38.487 0.030 0.000 0.993 82 N HN 0.384 nan 8.380 nan 0.000 0.426 83 K N 0.251 120.713 120.400 0.103 0.000 2.147 83 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 83 K C 2.212 178.856 176.600 0.073 0.000 1.049 83 K CA 0.615 56.949 56.287 0.078 0.000 0.936 83 K CB -0.174 32.367 32.500 0.067 0.000 0.722 83 K HN 0.195 nan 8.250 nan 0.000 0.446 84 C N 0.312 119.661 119.300 0.081 0.000 2.462 84 C HA -0.128 4.332 4.460 -0.001 0.000 0.278 84 C C 2.377 177.321 174.990 -0.077 0.000 1.253 84 C CA 0.645 59.631 59.018 -0.053 0.000 1.713 84 C CB -0.892 26.802 27.740 -0.077 0.000 2.049 84 C HN 0.460 nan 8.230 nan 0.000 0.477 85 Y N 1.034 121.354 120.300 0.033 0.000 2.256 85 Y HA -0.135 4.415 4.550 -0.001 0.000 0.288 85 Y C 2.737 178.641 175.900 0.006 0.000 1.155 85 Y CA 2.006 60.127 58.100 0.035 0.000 1.203 85 Y CB -0.636 37.851 38.460 0.046 0.000 0.980 85 Y HN 0.368 nan 8.280 nan 0.000 0.530 86 R N 0.550 121.103 120.500 0.088 0.000 2.148 86 R HA -0.155 4.184 4.340 -0.001 0.000 0.227 86 R C 0.849 177.000 176.300 -0.249 0.000 1.103 86 R CA 1.770 57.803 56.100 -0.111 0.000 0.983 86 R CB -0.187 30.041 30.300 -0.120 0.000 0.874 86 R HN 0.279 nan 8.270 nan 0.000 0.451 87 D N 0.362 120.751 120.400 -0.017 0.000 2.162 87 D HA -0.037 4.602 4.640 -0.001 0.000 0.203 87 D C 1.834 178.320 176.300 0.309 0.000 0.967 87 D CA 0.896 54.992 54.000 0.161 0.000 0.840 87 D CB -0.002 40.980 40.800 0.304 0.000 0.972 87 D HN 0.278 nan 8.370 nan 0.000 0.482 88 I N 0.487 121.195 120.570 0.231 0.000 2.546 88 I HA -0.170 3.999 4.170 -0.001 0.000 0.255 88 I C 1.855 178.130 176.117 0.264 0.000 1.163 88 I CA 0.953 62.438 61.300 0.308 0.000 1.457 88 I CB -0.011 38.066 38.000 0.127 0.000 1.092 88 I HN -0.125 nan 8.210 nan 0.000 0.434 89 D N -0.184 120.308 120.400 0.153 0.000 2.123 89 D HA -0.204 4.436 4.640 -0.001 0.000 0.200 89 D C 2.212 178.590 176.300 0.130 0.000 0.976 89 D CA 1.182 55.253 54.000 0.118 0.000 0.831 89 D CB 0.134 40.969 40.800 0.058 0.000 0.974 89 D HN 0.258 nan 8.370 nan 0.000 0.469 90 H N -0.842 118.272 119.070 0.073 0.000 2.352 90 H HA -0.143 4.412 4.556 -0.001 0.000 0.299 90 H C 1.706 177.035 175.328 0.002 0.000 1.097 90 H CA 1.228 57.269 56.048 -0.011 0.000 1.311 90 H CB -0.568 29.153 29.762 -0.069 0.000 1.377 90 H HN 0.349 nan 8.280 nan 0.000 0.504 91 Y N -0.262 120.172 120.300 0.223 0.000 2.242 91 Y HA -0.139 4.410 4.550 -0.001 0.000 0.291 91 Y C 2.470 178.387 175.900 0.030 0.000 1.137 91 Y CA 0.802 58.978 58.100 0.126 0.000 1.181 91 Y CB -0.129 38.459 38.460 0.213 0.000 0.989 91 Y HN 0.096 nan 8.280 nan 0.000 0.527 92 M N -0.829 118.901 119.600 0.216 0.000 2.394 92 M HA -0.076 4.404 4.480 -0.001 0.000 0.264 92 M C 2.117 178.411 176.300 -0.010 0.000 1.073 92 M CA 1.083 56.452 55.300 0.115 0.000 1.111 92 M CB -0.979 31.723 32.600 0.169 0.000 1.401 92 M HN 0.172 nan 8.290 nan 0.000 0.448 93 R N -0.178 120.262 120.500 -0.101 0.000 2.090 93 R HA -0.074 4.265 4.340 -0.001 0.000 0.228 93 R C 1.821 177.728 176.300 -0.655 0.000 1.110 93 R CA 0.874 56.755 56.100 -0.365 0.000 0.973 93 R CB 0.055 30.171 30.300 -0.307 0.000 0.869 93 R HN 0.150 nan 8.270 nan 0.000 0.440 94 L N 0.734 121.771 121.223 -0.310 0.000 2.141 94 L HA -0.064 4.276 4.340 -0.001 0.000 0.209 94 L C 2.023 178.869 176.870 -0.039 0.000 1.094 94 L CA 1.461 56.225 54.840 -0.126 0.000 0.763 94 L CB -0.447 41.671 42.059 0.099 0.000 0.908 94 L HN 0.236 nan 8.230 nan 0.000 0.437 95 I N -0.440 120.115 120.570 -0.026 0.000 2.439 95 I HA -0.256 3.913 4.170 -0.001 0.000 0.251 95 I C 2.302 178.438 176.117 0.032 0.000 1.139 95 I CA 0.869 62.164 61.300 -0.008 0.000 1.438 95 I CB -0.286 37.694 38.000 -0.034 0.000 1.085 95 I HN 0.425 nan 8.210 nan 0.000 0.427 96 N N 0.629 119.336 118.700 0.012 0.000 2.309 96 N HA -0.221 4.518 4.740 -0.001 0.000 0.182 96 N C 1.868 177.487 175.510 0.182 0.000 1.018 96 N CA 1.407 54.504 53.050 0.078 0.000 0.876 96 N CB 0.085 38.597 38.487 0.042 0.000 0.972 96 N HN 0.259 nan 8.380 nan 0.000 0.434 97 Y N 1.386 121.735 120.300 0.080 0.000 2.243 97 Y HA 0.064 4.613 4.550 -0.001 0.000 0.293 97 Y C 2.736 178.650 175.900 0.023 0.000 1.124 97 Y CA 0.727 58.873 58.100 0.076 0.000 1.159 97 Y CB -1.013 37.533 38.460 0.144 0.000 1.008 97 Y HN 0.025 nan 8.280 nan 0.000 0.527 98 T N 0.753 115.394 114.554 0.145 0.000 2.720 98 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 98 T C 2.008 176.720 174.700 0.019 0.000 1.037 98 T CA 1.231 63.346 62.100 0.024 0.000 1.144 98 T CB -0.452 68.393 68.868 -0.038 0.000 0.864 98 T HN 0.021 nan 8.240 nan 0.000 0.444 99 L N 0.612 121.867 121.223 0.054 0.000 2.056 99 L HA 0.004 4.343 4.340 -0.001 0.000 0.207 99 L C 2.585 179.488 176.870 0.056 0.000 1.078 99 L CA 1.217 56.090 54.840 0.054 0.000 0.749 99 L CB -1.106 41.005 42.059 0.087 0.000 0.901 99 L HN 0.132 nan 8.230 nan 0.000 0.433 100 V N -1.311 118.653 119.914 0.084 0.000 2.307 100 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 100 V C 2.419 178.532 176.094 0.031 0.000 1.045 100 V CA 1.327 63.666 62.300 0.065 0.000 1.024 100 V CB -0.216 31.661 31.823 0.091 0.000 0.651 100 V HN 0.219 nan 8.190 nan 0.000 0.449 101 V N 0.289 120.217 119.914 0.023 0.000 2.759 101 V HA 0.040 4.160 4.120 -0.001 0.000 0.256 101 V C 1.830 177.909 176.094 -0.025 0.000 1.080 101 V CA 1.346 63.639 62.300 -0.011 0.000 1.101 101 V CB -1.110 30.693 31.823 -0.034 0.000 0.698 101 V HN 0.804 nan 8.190 nan 0.000 0.477 102 G N 0.181 108.967 108.800 -0.022 0.000 2.273 102 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.280 102 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.280 102 G C 0.322 175.184 174.900 -0.064 0.000 1.047 102 G CA 0.385 45.464 45.100 -0.035 0.000 0.869 102 G HN 1.255 nan 8.290 nan 0.000 0.502 103 G N -1.856 106.891 108.800 -0.089 0.000 2.768 103 G HA2 0.673 4.632 3.960 -0.001 0.000 0.297 103 G HA3 0.673 4.632 3.960 -0.001 0.000 0.297 103 G C 0.500 175.293 174.900 -0.178 0.000 1.430 103 G CA 0.597 45.619 45.100 -0.130 0.000 1.030 103 G HN 1.181 nan 8.290 nan 0.000 0.553 104 T N -0.792 113.600 114.554 -0.270 0.000 3.163 104 T HA 0.093 4.442 4.350 -0.001 0.000 0.260 104 T C 2.317 176.876 174.700 -0.235 0.000 1.156 104 T CA 1.468 63.358 62.100 -0.350 0.000 1.072 104 T CB 0.074 68.497 68.868 -0.741 0.000 0.937 104 T HN 0.928 nan 8.240 nan 0.000 0.528 105 G N 3.224 111.900 108.800 -0.207 0.000 2.529 105 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 105 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 105 G C -0.099 174.598 174.900 -0.338 0.000 1.177 105 G CA 0.945 45.908 45.100 -0.227 0.000 0.773 105 G HN 0.511 nan 8.290 nan 0.000 0.573 106 P HA -0.122 nan 4.420 nan 0.000 0.216 106 P C 1.990 179.150 177.300 -0.234 0.000 1.154 106 P CA 0.894 63.681 63.100 -0.522 0.000 0.865 106 P CB -0.099 31.482 31.700 -0.199 0.000 0.789 107 L N 0.378 121.555 121.223 -0.077 0.000 2.109 107 L HA -0.075 4.265 4.340 -0.001 0.000 0.207 107 L C 1.880 178.773 176.870 0.040 0.000 1.086 107 L CA 1.928 56.792 54.840 0.041 0.000 0.760 107 L CB -1.702 40.385 42.059 0.047 0.000 0.910 107 L HN -0.155 nan 8.230 nan 0.000 0.437 108 D N -0.379 120.004 120.400 -0.029 0.000 2.084 108 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 108 D C 2.044 178.308 176.300 -0.060 0.000 0.985 108 D CA 1.376 55.370 54.000 -0.009 0.000 0.826 108 D CB 0.112 40.891 40.800 -0.034 0.000 0.978 108 D HN 0.469 nan 8.370 nan 0.000 0.456 109 E N -0.584 119.499 120.200 -0.196 0.000 2.112 109 E HA -0.096 4.253 4.350 -0.001 0.000 0.190 109 E C 1.959 178.563 176.600 0.006 0.000 0.979 109 E CA 0.554 56.837 56.400 -0.194 0.000 0.814 109 E CB 0.064 29.501 29.700 -0.438 0.000 0.762 109 E HN 0.375 nan 8.360 nan 0.000 0.460 110 W N -0.660 120.646 121.300 0.010 0.000 2.762 110 W HA 0.284 4.943 4.660 -0.000 0.000 0.265 110 W C 1.910 178.403 176.519 -0.042 0.000 1.263 110 W CA 0.634 57.970 57.345 -0.015 0.000 1.411 110 W CB -0.320 29.142 29.460 0.003 0.000 1.065 110 W HN 0.078 nan 8.180 nan 0.000 0.609 111 G N -0.739 108.164 108.800 0.171 0.000 2.728 111 G HA2 0.094 4.053 3.960 -0.001 0.000 0.203 111 G HA3 0.094 4.053 3.960 -0.001 0.000 0.203 111 G C 1.393 176.369 174.900 0.126 0.000 1.073 111 G CA 0.092 45.258 45.100 0.111 0.000 0.778 111 G HN 0.048 nan 8.290 nan 0.000 0.553 112 I N 1.267 121.895 120.570 0.097 0.000 2.927 112 I HA 0.244 4.414 4.170 -0.001 0.000 0.268 112 I C 1.754 177.865 176.117 -0.010 0.000 1.153 112 I CA 0.023 61.357 61.300 0.058 0.000 1.459 112 I CB 0.256 38.295 38.000 0.066 0.000 1.149 112 I HN 0.087 nan 8.210 nan 0.000 0.443 113 A N 1.161 123.979 122.820 -0.004 0.000 2.515 113 A HA 0.356 4.676 4.320 -0.001 0.000 0.263 113 A C 1.370 178.926 177.584 -0.047 0.000 1.096 113 A CA 0.774 52.798 52.037 -0.021 0.000 0.769 113 A CB -0.760 18.239 19.000 -0.003 0.000 1.040 113 A HN 0.747 nan 8.150 nan 0.000 0.505 114 G N 1.202 109.960 108.800 -0.070 0.000 2.184 114 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.264 114 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.264 114 G C 1.174 175.960 174.900 -0.190 0.000 0.975 114 G CA 1.136 46.178 45.100 -0.096 0.000 0.642 114 G HN 1.928 nan 8.290 nan 0.000 0.536 115 A N 0.273 122.931 122.820 -0.271 0.000 1.883 115 A HA 0.020 4.339 4.320 -0.001 0.000 0.217 115 A C 2.204 179.391 177.584 -0.662 0.000 1.186 115 A CA 2.378 54.046 52.037 -0.615 0.000 0.624 115 A CB -0.556 18.148 19.000 -0.493 0.000 0.822 115 A HN 0.600 nan 8.150 nan 0.000 0.444 116 R N -0.549 119.766 120.500 -0.308 0.000 2.117 116 R HA -0.225 4.115 4.340 -0.001 0.000 0.243 116 R C 1.827 178.070 176.300 -0.095 0.000 1.143 116 R CA 2.015 58.026 56.100 -0.149 0.000 0.968 116 R CB -0.150 30.099 30.300 -0.086 0.000 0.863 116 R HN 0.533 nan 8.270 nan 0.000 0.444 117 E N -0.559 119.578 120.200 -0.105 0.000 2.051 117 E HA -0.069 4.280 4.350 -0.001 0.000 0.189 117 E C 1.949 178.529 176.600 -0.033 0.000 0.979 117 E CA 1.000 57.369 56.400 -0.051 0.000 0.803 117 E CB -0.129 29.542 29.700 -0.048 0.000 0.761 117 E HN 0.090 nan 8.360 nan 0.000 0.451 118 V N 0.608 120.469 119.914 -0.088 0.000 2.407 118 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 118 V C 1.664 177.870 176.094 0.188 0.000 1.055 118 V CA 1.464 63.766 62.300 0.003 0.000 1.049 118 V CB -0.542 31.241 31.823 -0.067 0.000 0.662 118 V HN 0.268 nan 8.190 nan 0.000 0.455 119 Y N -0.181 120.129 120.300 0.016 0.000 2.475 119 Y HA 0.120 4.670 4.550 -0.001 0.000 0.289 119 Y C 2.504 178.425 175.900 0.036 0.000 1.121 119 Y CA 0.316 58.437 58.100 0.035 0.000 1.257 119 Y CB -0.596 37.868 38.460 0.005 0.000 1.026 119 Y HN 0.167 nan 8.280 nan 0.000 0.555 120 R N -0.269 120.329 120.500 0.164 0.000 2.062 120 R HA -0.090 4.250 4.340 -0.001 0.000 0.226 120 R C 1.884 178.232 176.300 0.080 0.000 1.125 120 R CA 1.748 57.906 56.100 0.096 0.000 0.966 120 R CB -0.109 30.226 30.300 0.057 0.000 0.861 120 R HN 0.173 nan 8.270 nan 0.000 0.433 121 T N 1.367 115.966 114.554 0.075 0.000 2.708 121 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 121 T C 1.303 176.046 174.700 0.072 0.000 1.037 121 T CA 0.905 63.042 62.100 0.061 0.000 1.146 121 T CB -0.041 68.857 68.868 0.049 0.000 0.865 121 T HN 0.067 nan 8.240 nan 0.000 0.435 122 L N 1.480 122.763 121.223 0.100 0.000 2.612 122 L HA 0.324 4.664 4.340 -0.001 0.000 0.230 122 L C 0.703 177.623 176.870 0.084 0.000 1.140 122 L CA 0.071 54.969 54.840 0.095 0.000 0.896 122 L CB -1.536 40.597 42.059 0.123 0.000 1.065 122 L HN 0.265 nan 8.230 nan 0.000 0.447 123 N N 0.637 119.388 118.700 0.084 0.000 2.688 123 N HA -0.220 4.520 4.740 -0.001 0.000 0.258 123 N C -1.142 174.396 175.510 0.047 0.000 1.016 123 N CA 0.337 53.427 53.050 0.066 0.000 0.747 123 N CB -0.698 37.819 38.487 0.050 0.000 0.895 123 N HN -0.025 nan 8.380 nan 0.000 0.543 124 L N 1.588 122.849 121.223 0.063 0.000 2.294 124 L HA 0.552 4.891 4.340 -0.001 0.000 0.283 124 L C -1.880 175.019 176.870 0.047 0.000 1.015 124 L CA -1.917 52.934 54.840 0.018 0.000 0.831 124 L CB 1.124 43.167 42.059 -0.028 0.000 1.217 124 L HN 0.105 nan 8.230 nan 0.000 0.420 125 P HA 0.252 nan 4.420 nan 0.000 0.276 125 P C 0.559 177.900 177.300 0.070 0.000 1.243 125 P CA -0.045 63.059 63.100 0.008 0.000 0.768 125 P CB 0.922 32.578 31.700 -0.073 0.000 0.856 126 S N 2.582 118.339 115.700 0.095 0.000 2.399 126 S HA -0.172 4.298 4.470 -0.001 0.000 0.231 126 S C 1.963 176.613 174.600 0.084 0.000 1.022 126 S CA 1.359 59.640 58.200 0.135 0.000 0.983 126 S CB -0.656 62.606 63.200 0.104 0.000 0.803 126 S HN 0.602 nan 8.310 nan 0.000 0.480 127 A N 1.689 124.508 122.820 -0.001 0.000 1.948 127 A HA -0.068 4.251 4.320 -0.001 0.000 0.220 127 A C 2.343 179.929 177.584 0.003 0.000 1.177 127 A CA 1.880 53.904 52.037 -0.023 0.000 0.636 127 A CB -1.036 17.882 19.000 -0.136 0.000 0.815 127 A HN 0.551 nan 8.150 nan 0.000 0.449 128 A N -1.854 120.884 122.820 -0.137 0.000 1.929 128 A HA 0.041 4.361 4.320 -0.001 0.000 0.216 128 A C 2.058 179.444 177.584 -0.329 0.000 1.176 128 A CA 1.368 53.293 52.037 -0.186 0.000 0.628 128 A CB -0.653 18.119 19.000 -0.379 0.000 0.816 128 A HN 0.583 nan 8.150 nan 0.000 0.444 129 Y N -0.215 119.866 120.300 -0.365 0.000 2.263 129 Y HA -0.024 4.525 4.550 -0.001 0.000 0.292 129 Y C 2.173 177.505 175.900 -0.946 0.000 1.130 129 Y CA 1.118 58.833 58.100 -0.641 0.000 1.179 129 Y CB -0.314 37.906 38.460 -0.399 0.000 0.998 129 Y HN 0.186 nan 8.280 nan 0.000 0.532 130 I N -0.394 120.021 120.570 -0.258 0.000 2.208 130 I HA -0.377 3.792 4.170 -0.001 0.000 0.245 130 I C 2.578 178.617 176.117 -0.131 0.000 1.097 130 I CA 1.162 62.393 61.300 -0.115 0.000 1.363 130 I CB -0.579 37.444 38.000 0.037 0.000 1.051 130 I HN 0.226 nan 8.210 nan 0.000 0.413 131 A N 0.848 123.605 122.820 -0.105 0.000 1.892 131 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 131 A C 2.563 180.093 177.584 -0.090 0.000 1.188 131 A CA 2.215 54.217 52.037 -0.059 0.000 0.631 131 A CB -0.971 18.014 19.000 -0.026 0.000 0.822 131 A HN 0.455 nan 8.150 nan 0.000 0.447 132 A N -0.981 121.675 122.820 -0.272 0.000 1.883 132 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 132 A C 1.892 179.469 177.584 -0.012 0.000 1.186 132 A CA 1.819 53.718 52.037 -0.229 0.000 0.624 132 A CB -0.763 17.957 19.000 -0.466 0.000 0.822 132 A HN 0.500 nan 8.150 nan 0.000 0.444 133 F N -0.437 119.531 119.950 0.030 0.000 2.367 133 F HA 0.009 4.535 4.527 -0.001 0.000 0.298 133 F C 2.347 178.148 175.800 0.002 0.000 1.094 133 F CA 0.301 58.299 58.000 -0.003 0.000 1.409 133 F CB -1.115 37.846 39.000 -0.065 0.000 1.064 133 F HN 0.006 nan 8.300 nan 0.000 0.528 134 V N -0.022 119.994 119.914 0.171 0.000 2.270 134 V HA -0.297 3.822 4.120 -0.001 0.000 0.245 134 V C 2.282 178.432 176.094 0.093 0.000 1.043 134 V CA 1.785 64.149 62.300 0.107 0.000 1.014 134 V CB -0.916 30.956 31.823 0.083 0.000 0.645 134 V HN 0.253 nan 8.190 nan 0.000 0.447 135 F N 1.383 121.351 119.950 0.031 0.000 2.043 135 F HA -0.296 4.230 4.527 -0.001 0.000 0.297 135 F C 2.553 178.404 175.800 0.085 0.000 1.118 135 F CA 2.580 60.603 58.000 0.038 0.000 1.202 135 F CB -0.774 38.231 39.000 0.008 0.000 0.965 135 F HN 0.100 nan 8.300 nan 0.000 0.482 136 T N 0.669 115.340 114.554 0.195 0.000 2.699 136 T HA -0.269 4.080 4.350 -0.001 0.000 0.268 136 T C 2.144 176.917 174.700 0.122 0.000 1.036 136 T CA 1.749 63.962 62.100 0.189 0.000 1.147 136 T CB -0.371 68.667 68.868 0.284 0.000 0.862 136 T HN 0.269 nan 8.240 nan 0.000 0.446 137 R N 0.683 121.207 120.500 0.040 0.000 2.066 137 R HA -0.103 4.236 4.340 -0.001 0.000 0.232 137 R C 1.497 177.815 176.300 0.029 0.000 1.131 137 R CA 1.759 57.860 56.100 0.002 0.000 0.955 137 R CB -0.191 30.088 30.300 -0.034 0.000 0.851 137 R HN 0.236 nan 8.270 nan 0.000 0.432 138 D N 0.194 120.558 120.400 -0.060 0.000 2.363 138 D HA -0.003 4.636 4.640 -0.001 0.000 0.226 138 D C 0.567 176.766 176.300 -0.169 0.000 1.020 138 D CA 0.340 54.283 54.000 -0.095 0.000 0.892 138 D CB 0.060 40.800 40.800 -0.100 0.000 0.900 138 D HN 0.086 nan 8.370 nan 0.000 0.531 139 R N 0.689 121.040 120.500 -0.248 0.000 2.840 139 R HA 0.304 4.643 4.340 -0.001 0.000 0.282 139 R C 0.695 176.945 176.300 -0.083 0.000 1.133 139 R CA -0.214 55.740 56.100 -0.243 0.000 1.208 139 R CB 0.582 30.720 30.300 -0.268 0.000 1.160 139 R HN 0.043 nan 8.270 nan 0.000 0.576 144 M N -0.412 119.140 119.600 -0.079 0.000 3.331 144 M HA 0.558 5.037 4.480 -0.001 0.000 0.281 144 M C -0.564 175.716 176.300 -0.035 0.000 1.338 144 M CA -0.757 54.506 55.300 -0.062 0.000 0.827 144 M CB 2.168 34.715 32.600 -0.088 0.000 1.674 144 M HN -0.125 nan 8.290 nan 0.000 0.477 145 S N 0.710 116.398 115.700 -0.020 0.000 2.617 145 S HA 0.555 5.025 4.470 -0.001 0.000 0.259 145 S C 1.076 175.676 174.600 0.000 0.000 1.301 145 S CA 0.169 58.364 58.200 -0.008 0.000 0.984 145 S CB 1.082 64.281 63.200 -0.002 0.000 0.954 145 S HN 0.974 nan 8.310 nan 0.000 0.572 146 A N 1.035 123.858 122.820 0.005 0.000 1.858 146 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 146 A C 2.345 179.942 177.584 0.021 0.000 1.190 146 A CA 1.423 53.468 52.037 0.013 0.000 0.617 146 A CB -1.014 17.992 19.000 0.010 0.000 0.827 146 A HN 0.840 nan 8.150 nan 0.000 0.443 147 Q N -0.816 118.995 119.800 0.019 0.000 2.297 147 Q HA 0.056 4.395 4.340 -0.001 0.000 0.204 147 Q C 2.207 178.226 176.000 0.032 0.000 0.962 147 Q CA 1.160 56.977 55.803 0.023 0.000 0.879 147 Q CB -0.451 28.297 28.738 0.017 0.000 0.947 147 Q HN 0.675 nan 8.270 nan 0.000 0.462 148 A N 0.426 123.264 122.820 0.030 0.000 2.016 148 A HA 0.050 4.370 4.320 -0.001 0.000 0.217 148 A C 2.230 179.858 177.584 0.073 0.000 1.162 148 A CA 1.273 53.336 52.037 0.042 0.000 0.662 148 A CB -0.570 18.442 19.000 0.020 0.000 0.812 148 A HN 0.401 nan 8.150 nan 0.000 0.450 149 G N -0.403 108.434 108.800 0.063 0.000 2.421 149 G HA2 0.152 4.112 3.960 -0.001 0.000 0.217 149 G HA3 0.152 4.112 3.960 -0.001 0.000 0.217 149 G C 0.894 175.872 174.900 0.129 0.000 1.143 149 G CA 0.841 46.003 45.100 0.102 0.000 0.784 149 G HN 0.283 nan 8.290 nan 0.000 0.541 162 F N 2.653 122.605 119.950 0.004 0.000 2.046 162 F HA -0.238 4.289 4.527 -0.001 0.000 0.297 162 F C 2.584 178.387 175.800 0.005 0.000 1.123 162 F CA 2.379 60.383 58.000 0.006 0.000 1.199 162 F CB -0.439 38.567 39.000 0.010 0.000 0.972 162 F HN 0.302 nan 8.300 nan 0.000 0.474 163 C N -0.061 119.292 119.300 0.089 0.000 2.413 163 C HA -0.194 4.266 4.460 -0.001 0.000 0.276 163 C C 2.601 177.539 174.990 -0.087 0.000 1.236 163 C CA 2.211 61.215 59.018 -0.022 0.000 1.735 163 C CB -1.357 26.423 27.740 0.066 0.000 2.031 163 C HN 0.605 nan 8.230 nan 0.000 0.474 164 T N -0.089 114.442 114.554 -0.037 0.000 3.060 164 T HA 0.231 4.581 4.350 -0.001 0.000 0.249 164 T C 1.796 176.479 174.700 -0.028 0.000 1.079 164 T CA 0.707 62.791 62.100 -0.027 0.000 1.013 164 T CB -0.078 68.793 68.868 0.005 0.000 0.975 164 T HN 0.602 nan 8.240 nan 0.000 0.518 165 A N 1.534 124.309 122.820 -0.074 0.000 1.902 165 A HA 0.032 4.352 4.320 -0.001 0.000 0.217 165 A C 2.081 179.585 177.584 -0.133 0.000 1.181 165 A CA 1.210 53.191 52.037 -0.094 0.000 0.623 165 A CB -0.666 18.268 19.000 -0.109 0.000 0.818 165 A HN 0.442 nan 8.150 nan 0.000 0.443 166 L N -0.558 120.516 121.223 -0.248 0.000 2.156 166 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 166 L C 1.991 178.770 176.870 -0.152 0.000 1.095 166 L CA 1.291 55.969 54.840 -0.271 0.000 0.770 166 L CB -0.330 41.514 42.059 -0.358 0.000 0.914 166 L HN 0.295 nan 8.230 nan 0.000 0.439 167 D N -1.156 119.194 120.400 -0.082 0.000 2.144 167 D HA -0.249 4.390 4.640 -0.001 0.000 0.199 167 D C 1.920 178.197 176.300 -0.039 0.000 0.984 167 D CA 1.182 55.158 54.000 -0.040 0.000 0.834 167 D CB -0.031 40.759 40.800 -0.016 0.000 0.955 167 D HN 0.315 nan 8.370 nan 0.000 0.465 168 Y N 1.443 121.677 120.300 -0.110 0.000 2.128 168 Y HA -0.191 4.358 4.550 -0.001 0.000 0.284 168 Y C 2.334 178.158 175.900 -0.127 0.000 1.154 168 Y CA 1.288 59.327 58.100 -0.102 0.000 1.149 168 Y CB -0.396 38.004 38.460 -0.101 0.000 0.976 168 Y HN -0.072 nan 8.280 nan 0.000 0.505 169 L N -0.583 120.557 121.223 -0.139 0.000 2.017 169 L HA -0.260 4.079 4.340 -0.001 0.000 0.208 169 L C 2.362 179.108 176.870 -0.207 0.000 1.073 169 L CA 1.745 56.414 54.840 -0.286 0.000 0.745 169 L CB -0.514 41.163 42.059 -0.637 0.000 0.894 169 L HN 0.307 nan 8.230 nan 0.000 0.432 170 I N -0.029 120.478 120.570 -0.106 0.000 2.208 170 I HA -0.356 3.813 4.170 -0.001 0.000 0.245 170 I C 1.864 177.949 176.117 -0.054 0.000 1.097 170 I CA 1.869 63.177 61.300 0.014 0.000 1.363 170 I CB -0.402 37.623 38.000 0.043 0.000 1.051 170 I HN 0.360 nan 8.210 nan 0.000 0.413 171 N N -0.168 118.457 118.700 -0.125 0.000 2.381 171 N HA -0.115 4.625 4.740 -0.001 0.000 0.182 171 N C 1.835 177.240 175.510 -0.174 0.000 1.025 171 N CA 0.922 53.888 53.050 -0.140 0.000 0.888 171 N CB 0.005 38.392 38.487 -0.167 0.000 0.965 171 N HN 0.156 nan 8.380 nan 0.000 0.438 172 S N 0.295 115.850 115.700 -0.242 0.000 2.402 172 S HA 0.017 4.486 4.470 -0.001 0.000 0.229 172 S C 1.462 176.005 174.600 -0.096 0.000 1.021 172 S CA 0.650 58.727 58.200 -0.205 0.000 0.974 172 S CB 0.014 63.069 63.200 -0.243 0.000 0.800 172 S HN 0.209 nan 8.310 nan 0.000 0.484 173 L N 1.314 122.510 121.223 -0.046 0.000 2.375 173 L HA 0.243 4.583 4.340 -0.001 0.000 0.215 173 L C 1.307 178.183 176.870 0.009 0.000 1.108 173 L CA 0.676 55.523 54.840 0.013 0.000 0.830 173 L CB -1.043 41.064 42.059 0.080 0.000 0.959 173 L HN 0.307 nan 8.230 nan 0.000 0.457 174 S N 0.000 115.694 115.700 -0.010 0.000 2.498 174 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 174 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 174 S CB 0.000 63.202 63.200 0.004 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517