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 1gh0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXAYTSRRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS 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 0.000 176.078 176.300 -0.370 0.000 1.140 1 M CA 0.000 55.114 55.300 -0.311 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 F N 0.915 120.883 119.950 0.031 0.000 2.541 2 F HA 0.801 5.328 4.527 0.000 0.000 0.331 2 F C -0.050 175.782 175.800 0.053 0.000 1.057 2 F CA -0.073 57.952 58.000 0.041 0.000 0.975 2 F CB 1.421 40.442 39.000 0.035 0.000 1.246 2 F HN 0.791 nan 8.300 nan 0.000 0.484 3 D N -0.066 120.512 120.400 0.298 0.000 2.467 3 D HA 0.524 5.164 4.640 0.000 0.000 0.245 3 D C 0.724 177.116 176.300 0.153 0.000 1.038 3 D CA -0.596 53.527 54.000 0.206 0.000 1.038 3 D CB 0.775 41.706 40.800 0.220 0.000 1.278 3 D HN 0.543 nan 8.370 nan 0.000 0.564 4 A N -0.382 122.460 122.820 0.036 0.000 1.958 4 A HA -0.171 4.150 4.320 0.000 0.000 0.221 4 A C 1.865 179.315 177.584 -0.224 0.000 1.178 4 A CA 1.482 53.421 52.037 -0.162 0.000 0.642 4 A CB -1.119 17.659 19.000 -0.370 0.000 0.816 4 A HN 0.536 nan 8.150 nan 0.000 0.453 5 F N 0.432 120.388 119.950 0.010 0.000 2.149 5 F HA -0.074 4.453 4.527 0.000 0.000 0.294 5 F C 2.907 178.706 175.800 -0.002 0.000 1.095 5 F CA 1.643 59.643 58.000 -0.000 0.000 1.276 5 F CB -1.031 37.971 39.000 0.002 0.000 1.023 5 F HN 0.302 nan 8.300 nan 0.000 0.480 6 T N -1.766 112.934 114.554 0.243 0.000 2.962 6 T HA -0.148 4.202 4.350 0.000 0.000 0.270 6 T C 1.809 176.485 174.700 -0.040 0.000 1.088 6 T CA 1.151 63.354 62.100 0.173 0.000 1.127 6 T CB -0.273 68.780 68.868 0.308 0.000 0.883 6 T HN 0.015 nan 8.240 nan 0.000 0.493 7 K N 1.453 121.774 120.400 -0.132 0.000 2.026 7 K HA 0.017 4.337 4.320 0.000 0.000 0.208 7 K C 2.060 178.458 176.600 -0.336 0.000 1.048 7 K CA 1.328 57.333 56.287 -0.470 0.000 0.929 7 K CB -0.924 31.434 32.500 -0.236 0.000 0.713 7 K HN 0.305 nan 8.250 nan 0.000 0.439 8 V N -0.051 119.765 119.914 -0.162 0.000 2.453 8 V HA -0.159 3.961 4.120 0.000 0.000 0.247 8 V C 2.224 178.270 176.094 -0.081 0.000 1.048 8 V CA 1.411 63.646 62.300 -0.109 0.000 1.049 8 V CB -0.158 31.626 31.823 -0.065 0.000 0.672 8 V HN 0.125 nan 8.190 nan 0.000 0.457 9 V N 0.985 120.870 119.914 -0.047 0.000 2.343 9 V HA -0.232 3.888 4.120 0.000 0.000 0.247 9 V C 2.771 178.838 176.094 -0.045 0.000 1.051 9 V CA 2.305 64.596 62.300 -0.015 0.000 1.036 9 V CB -0.711 31.133 31.823 0.034 0.000 0.654 9 V HN 0.771 nan 8.190 nan 0.000 0.451 10 S N -0.232 115.401 115.700 -0.113 0.000 2.382 10 S HA -0.292 4.178 4.470 0.000 0.000 0.228 10 S C 1.914 176.451 174.600 -0.105 0.000 1.027 10 S CA 1.702 59.834 58.200 -0.113 0.000 0.991 10 S CB -0.441 62.595 63.200 -0.274 0.000 0.823 10 S HN 0.695 nan 8.310 nan 0.000 0.469 11 Q N 1.020 120.736 119.800 -0.141 0.000 2.079 11 Q HA 0.086 4.426 4.340 0.000 0.000 0.200 11 Q C 2.657 178.625 176.000 -0.052 0.000 0.974 11 Q CA 1.382 57.129 55.803 -0.094 0.000 0.840 11 Q CB -0.529 28.148 28.738 -0.102 0.000 0.898 11 Q HN 0.783 nan 8.270 nan 0.000 0.430 12 A N 1.222 124.015 122.820 -0.045 0.000 1.902 12 A HA -0.249 4.071 4.320 0.000 0.000 0.217 12 A C 1.707 179.283 177.584 -0.014 0.000 1.181 12 A CA 1.844 53.866 52.037 -0.024 0.000 0.623 12 A CB -0.620 18.370 19.000 -0.017 0.000 0.818 12 A HN 0.396 nan 8.150 nan 0.000 0.443 13 D N -0.368 120.026 120.400 -0.010 0.000 2.097 13 D HA -0.174 4.466 4.640 0.000 0.000 0.195 13 D C 2.138 178.439 176.300 0.001 0.000 0.989 13 D CA 2.484 56.485 54.000 0.001 0.000 0.827 13 D CB -0.264 40.543 40.800 0.011 0.000 0.966 13 D HN 0.469 nan 8.370 nan 0.000 0.456 14 T N -2.229 112.323 114.554 -0.002 0.000 2.897 14 T HA -0.147 4.203 4.350 0.000 0.000 0.271 14 T C 1.875 176.574 174.700 -0.001 0.000 1.084 14 T CA 0.905 63.006 62.100 0.001 0.000 1.123 14 T CB -0.294 68.573 68.868 -0.001 0.000 0.865 14 T HN 0.143 nan 8.240 nan 0.000 0.496 15 R N 0.077 120.574 120.500 -0.005 0.000 2.334 15 R HA 0.342 4.682 4.340 0.000 0.000 0.212 15 R C 1.724 178.023 176.300 -0.002 0.000 0.897 15 R CA 0.334 56.432 56.100 -0.004 0.000 1.056 15 R CB 0.199 30.494 30.300 -0.008 0.000 1.046 15 R HN 0.528 nan 8.270 nan 0.000 0.513 16 G N 2.019 110.819 108.800 -0.000 0.000 2.198 16 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 16 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 16 G C -0.298 174.602 174.900 0.000 0.000 1.025 16 G CA 0.391 45.492 45.100 0.001 0.000 0.769 16 G HN 0.372 nan 8.290 nan 0.000 0.507 17 E N -0.522 119.677 120.200 -0.001 0.000 2.212 17 E HA 0.645 4.995 4.350 0.000 0.000 0.270 17 E C 0.924 177.524 176.600 -0.000 0.000 0.956 17 E CA -0.872 55.527 56.400 -0.002 0.000 0.825 17 E CB 0.881 30.579 29.700 -0.004 0.000 1.167 17 E HN 0.303 nan 8.360 nan 0.000 0.400 18 M N 1.865 121.466 119.600 0.001 0.000 2.283 18 M HA 0.272 4.752 4.480 0.000 0.000 0.314 18 M C 0.031 176.332 176.300 0.003 0.000 1.153 18 M CA -0.597 54.705 55.300 0.003 0.000 1.084 18 M CB 0.501 33.104 32.600 0.004 0.000 1.468 18 M HN 0.302 nan 8.290 nan 0.000 0.474 19 L N 1.597 122.823 121.223 0.006 0.000 2.456 19 L HA 0.075 4.415 4.340 0.000 0.000 0.272 19 L C 0.877 177.750 176.870 0.004 0.000 1.189 19 L CA 0.005 54.849 54.840 0.005 0.000 0.846 19 L CB 0.720 42.788 42.059 0.015 0.000 1.111 19 L HN 0.875 nan 8.230 nan 0.000 0.475 20 S N 0.055 115.755 115.700 0.000 0.000 2.614 20 S HA 0.095 4.565 4.470 0.000 0.000 0.265 20 S C 1.235 175.836 174.600 0.002 0.000 1.303 20 S CA -0.121 58.079 58.200 -0.000 0.000 1.000 20 S CB 1.353 64.550 63.200 -0.004 0.000 0.935 20 S HN 0.769 nan 8.310 nan 0.000 0.551 21 T N -1.563 112.992 114.554 0.002 0.000 2.929 21 T HA -0.020 4.330 4.350 0.000 0.000 0.271 21 T C 1.843 176.543 174.700 0.001 0.000 1.085 21 T CA 0.922 63.024 62.100 0.003 0.000 1.125 21 T CB -0.856 68.014 68.868 0.002 0.000 0.874 21 T HN 0.858 nan 8.240 nan 0.000 0.494 22 A N 1.721 124.540 122.820 -0.002 0.000 1.897 22 A HA -0.037 4.283 4.320 0.000 0.000 0.215 22 A C 2.475 180.054 177.584 -0.008 0.000 1.181 22 A CA 1.215 53.248 52.037 -0.006 0.000 0.620 22 A CB -0.630 18.365 19.000 -0.008 0.000 0.821 22 A HN 0.625 nan 8.150 nan 0.000 0.443 23 Q N -0.417 119.378 119.800 -0.008 0.000 2.167 23 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 23 Q C 1.967 177.966 176.000 -0.002 0.000 0.970 23 Q CA 1.140 56.936 55.803 -0.012 0.000 0.855 23 Q CB -0.245 28.487 28.738 -0.011 0.000 0.911 23 Q HN 0.662 nan 8.270 nan 0.000 0.438 24 I N 1.055 121.631 120.570 0.010 0.000 2.252 24 I HA -0.227 3.943 4.170 0.000 0.000 0.245 24 I C 1.456 177.585 176.117 0.021 0.000 1.102 24 I CA 1.103 62.418 61.300 0.025 0.000 1.385 24 I CB -0.531 37.483 38.000 0.024 0.000 1.064 24 I HN 0.176 nan 8.210 nan 0.000 0.414 25 D N 1.353 121.758 120.400 0.008 0.000 2.097 25 D HA -0.115 4.525 4.640 0.000 0.000 0.195 25 D C 2.297 178.594 176.300 -0.004 0.000 0.989 25 D CA 1.600 55.603 54.000 0.004 0.000 0.827 25 D CB -0.117 40.682 40.800 -0.000 0.000 0.966 25 D HN 0.266 nan 8.370 nan 0.000 0.456 26 A N 0.655 123.466 122.820 -0.015 0.000 1.892 26 A HA -0.179 4.141 4.320 0.000 0.000 0.218 26 A C 2.409 179.964 177.584 -0.049 0.000 1.188 26 A CA 1.228 53.245 52.037 -0.033 0.000 0.631 26 A CB -0.916 18.059 19.000 -0.043 0.000 0.822 26 A HN 0.251 nan 8.150 nan 0.000 0.447 27 L N -0.890 120.307 121.223 -0.044 0.000 2.093 27 L HA -0.141 4.199 4.340 0.000 0.000 0.208 27 L C 2.904 179.782 176.870 0.012 0.000 1.085 27 L CA 1.343 56.145 54.840 -0.063 0.000 0.755 27 L CB -0.431 41.639 42.059 0.018 0.000 0.904 27 L HN 0.507 nan 8.230 nan 0.000 0.435 28 S N -0.501 115.220 115.700 0.035 0.000 2.359 28 S HA -0.299 4.171 4.470 0.000 0.000 0.224 28 S C 2.011 176.626 174.600 0.024 0.000 1.035 28 S CA 1.766 59.993 58.200 0.045 0.000 1.018 28 S CB -0.133 63.086 63.200 0.031 0.000 0.876 28 S HN 0.448 nan 8.310 nan 0.000 0.448 29 Q N -0.187 119.614 119.800 0.002 0.000 2.061 29 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 29 Q C 2.298 178.291 176.000 -0.012 0.000 0.984 29 Q CA 1.628 57.427 55.803 -0.006 0.000 0.846 29 Q CB -0.265 28.463 28.738 -0.016 0.000 0.902 29 Q HN 0.556 nan 8.270 nan 0.000 0.421 30 M N -0.097 119.481 119.600 -0.036 0.000 2.082 30 M HA -0.203 4.277 4.480 0.000 0.000 0.258 30 M C 2.084 178.379 176.300 -0.008 0.000 1.069 30 M CA 1.459 56.724 55.300 -0.059 0.000 1.102 30 M CB -0.231 32.271 32.600 -0.163 0.000 1.336 30 M HN 0.215 nan 8.290 nan 0.000 0.404 31 V N 0.459 120.398 119.914 0.043 0.000 2.407 31 V HA -0.261 3.859 4.120 0.000 0.000 0.248 31 V C 2.605 178.726 176.094 0.045 0.000 1.055 31 V CA 1.841 64.195 62.300 0.090 0.000 1.049 31 V CB -1.349 30.552 31.823 0.129 0.000 0.662 31 V HN 0.611 nan 8.190 nan 0.000 0.455 32 A N -0.687 122.151 122.820 0.029 0.000 1.933 32 A HA -0.172 4.148 4.320 0.000 0.000 0.218 32 A C 1.978 179.570 177.584 0.013 0.000 1.175 32 A CA 1.428 53.476 52.037 0.018 0.000 0.628 32 A CB -0.284 18.723 19.000 0.013 0.000 0.814 32 A HN 0.606 nan 8.150 nan 0.000 0.444 33 E N 0.256 120.461 120.200 0.008 0.000 2.419 33 E HA 0.016 4.366 4.350 0.000 0.000 0.190 33 E C 1.544 178.149 176.600 0.008 0.000 1.040 33 E CA 0.490 56.894 56.400 0.006 0.000 0.900 33 E CB 0.065 29.765 29.700 0.000 0.000 1.054 33 E HN 0.761 nan 8.360 nan 0.000 0.462 34 S N 0.307 116.014 115.700 0.011 0.000 2.423 34 S HA -0.151 4.319 4.470 0.000 0.000 0.231 34 S C 1.527 176.133 174.600 0.010 0.000 1.014 34 S CA 0.967 59.171 58.200 0.008 0.000 0.965 34 S CB -0.280 62.929 63.200 0.014 0.000 0.785 34 S HN 0.272 nan 8.310 nan 0.000 0.495 35 N N 1.644 120.354 118.700 0.016 0.000 2.166 35 N HA -0.043 4.697 4.740 0.000 0.000 0.186 35 N C 1.833 177.358 175.510 0.026 0.000 1.019 35 N CA 1.313 54.376 53.050 0.021 0.000 0.856 35 N CB -0.145 38.354 38.487 0.020 0.000 0.993 35 N HN 0.488 nan 8.380 nan 0.000 0.426 36 K N 0.865 121.279 120.400 0.024 0.000 2.057 36 K HA -0.162 4.158 4.320 0.000 0.000 0.207 36 K C 2.107 178.730 176.600 0.038 0.000 1.049 36 K CA 0.868 57.172 56.287 0.028 0.000 0.931 36 K CB -0.133 32.381 32.500 0.022 0.000 0.714 36 K HN 0.177 nan 8.250 nan 0.000 0.440 37 R N 1.391 121.912 120.500 0.034 0.000 2.081 37 R HA -0.096 4.244 4.340 0.000 0.000 0.235 37 R C 2.217 178.557 176.300 0.067 0.000 1.131 37 R CA 1.107 57.235 56.100 0.046 0.000 0.960 37 R CB -0.184 30.128 30.300 0.021 0.000 0.856 37 R HN 0.136 nan 8.270 nan 0.000 0.436 38 L N 0.455 121.711 121.223 0.056 0.000 2.093 38 L HA -0.163 4.177 4.340 0.000 0.000 0.208 38 L C 1.985 178.910 176.870 0.091 0.000 1.085 38 L CA 1.024 55.917 54.840 0.088 0.000 0.755 38 L CB -0.506 41.595 42.059 0.071 0.000 0.904 38 L HN 0.239 nan 8.230 nan 0.000 0.435 39 D N 0.059 120.500 120.400 0.068 0.000 2.117 39 D HA -0.157 4.483 4.640 0.000 0.000 0.197 39 D C 2.281 178.623 176.300 0.070 0.000 0.987 39 D CA 1.817 55.854 54.000 0.061 0.000 0.829 39 D CB -0.102 40.726 40.800 0.046 0.000 0.961 39 D HN 0.309 nan 8.370 nan 0.000 0.460 40 V N -0.729 119.232 119.914 0.077 0.000 2.407 40 V HA -0.180 3.940 4.120 0.000 0.000 0.248 40 V C 2.360 178.518 176.094 0.107 0.000 1.055 40 V CA 1.255 63.608 62.300 0.089 0.000 1.049 40 V CB -0.906 30.975 31.823 0.097 0.000 0.662 40 V HN -0.004 nan 8.190 nan 0.000 0.455 41 V N 1.678 121.667 119.914 0.125 0.000 2.307 41 V HA -0.215 3.905 4.120 0.000 0.000 0.245 41 V C 2.664 178.820 176.094 0.104 0.000 1.045 41 V CA 2.637 65.022 62.300 0.141 0.000 1.024 41 V CB -1.240 30.716 31.823 0.222 0.000 0.651 41 V HN 0.722 nan 8.190 nan 0.000 0.449 42 N N 0.409 119.166 118.700 0.096 0.000 2.084 42 N HA -0.190 4.550 4.740 0.000 0.000 0.190 42 N C 1.969 177.512 175.510 0.056 0.000 1.030 42 N CA 1.695 54.787 53.050 0.070 0.000 0.849 42 N CB -0.188 38.337 38.487 0.065 0.000 1.012 42 N HN 0.361 nan 8.380 nan 0.000 0.423 43 R N -0.256 120.280 120.500 0.059 0.000 2.081 43 R HA -0.007 4.333 4.340 0.000 0.000 0.235 43 R C 2.229 178.561 176.300 0.053 0.000 1.131 43 R CA 1.471 57.602 56.100 0.050 0.000 0.960 43 R CB -0.349 29.981 30.300 0.050 0.000 0.856 43 R HN 0.348 nan 8.270 nan 0.000 0.436 44 I N -0.104 120.508 120.570 0.069 0.000 2.202 44 I HA -0.236 3.934 4.170 0.000 0.000 0.242 44 I C 2.137 178.285 176.117 0.052 0.000 1.091 44 I CA 1.325 62.671 61.300 0.077 0.000 1.368 44 I CB -0.419 37.650 38.000 0.115 0.000 1.058 44 I HN 0.154 nan 8.210 nan 0.000 0.410 45 T N 0.130 114.709 114.554 0.042 0.000 2.684 45 T HA -0.181 4.169 4.350 0.000 0.000 0.267 45 T C 2.037 176.747 174.700 0.016 0.000 1.036 45 T CA 1.904 64.014 62.100 0.018 0.000 1.148 45 T CB -0.251 68.625 68.868 0.015 0.000 0.863 45 T HN 0.260 nan 8.240 nan 0.000 0.436 46 S N 1.543 117.258 115.700 0.024 0.000 2.469 46 S HA -0.039 4.431 4.470 0.000 0.000 0.238 46 S C 1.318 175.928 174.600 0.017 0.000 0.998 46 S CA 0.840 59.051 58.200 0.019 0.000 0.957 46 S CB -0.247 62.967 63.200 0.023 0.000 0.764 46 S HN 0.545 nan 8.310 nan 0.000 0.514 47 N N 0.232 118.945 118.700 0.021 0.000 2.282 47 N HA 0.432 5.172 4.740 0.000 0.000 0.240 47 N C 1.116 176.637 175.510 0.019 0.000 1.182 47 N CA 0.350 53.411 53.050 0.018 0.000 0.874 47 N CB 0.338 38.837 38.487 0.020 0.000 1.126 47 N HN 0.238 nan 8.380 nan 0.000 0.516 48 A N 0.714 123.543 122.820 0.016 0.000 1.873 48 A HA -0.269 4.051 4.320 0.000 0.000 0.218 48 A C 2.292 179.884 177.584 0.013 0.000 1.193 48 A CA 2.396 54.442 52.037 0.014 0.000 0.629 48 A CB -0.982 18.017 19.000 -0.001 0.000 0.826 48 A HN 0.433 nan 8.150 nan 0.000 0.447 49 S N -0.445 115.261 115.700 0.010 0.000 2.382 49 S HA -0.181 4.289 4.470 0.000 0.000 0.228 49 S C 1.944 176.551 174.600 0.011 0.000 1.027 49 S CA 2.073 60.280 58.200 0.011 0.000 0.991 49 S CB -1.420 61.786 63.200 0.010 0.000 0.823 49 S HN 0.886 nan 8.310 nan 0.000 0.469 50 T N -0.034 114.526 114.554 0.009 0.000 2.985 50 T HA 0.230 4.580 4.350 0.000 0.000 0.266 50 T C 1.792 176.492 174.700 0.001 0.000 1.076 50 T CA 0.603 62.707 62.100 0.006 0.000 1.135 50 T CB -0.676 68.194 68.868 0.005 0.000 0.890 50 T HN 0.414 nan 8.240 nan 0.000 0.480 51 I N 0.840 121.413 120.570 0.006 0.000 2.252 51 I HA -0.092 4.078 4.170 0.000 0.000 0.245 51 I C 2.616 178.732 176.117 -0.002 0.000 1.102 51 I CA 0.765 62.066 61.300 0.001 0.000 1.385 51 I CB -0.197 37.816 38.000 0.021 0.000 1.064 51 I HN 0.140 nan 8.210 nan 0.000 0.414 52 V N 0.647 120.566 119.914 0.009 0.000 2.283 52 V HA -0.243 3.877 4.120 0.000 0.000 0.243 52 V C 2.629 178.718 176.094 -0.007 0.000 1.039 52 V CA 2.123 64.427 62.300 0.007 0.000 1.016 52 V CB -0.703 31.132 31.823 0.021 0.000 0.650 52 V HN 0.574 nan 8.190 nan 0.000 0.449 53 S N 0.917 116.621 115.700 0.005 0.000 2.370 53 S HA -0.253 4.217 4.470 0.000 0.000 0.226 53 S C 1.803 176.397 174.600 -0.010 0.000 1.033 53 S CA 1.851 60.058 58.200 0.012 0.000 1.011 53 S CB -0.702 62.512 63.200 0.022 0.000 0.852 53 S HN 0.577 nan 8.310 nan 0.000 0.457 54 N N 2.553 121.241 118.700 -0.019 0.000 2.188 54 N HA 0.143 4.883 4.740 0.000 0.000 0.184 54 N C 1.939 177.408 175.510 -0.067 0.000 1.018 54 N CA 1.430 54.461 53.050 -0.033 0.000 0.858 54 N CB -0.931 37.540 38.487 -0.027 0.000 0.989 54 N HN 0.625 nan 8.380 nan 0.000 0.426 55 A N 0.669 123.442 122.820 -0.079 0.000 1.930 55 A HA 0.120 4.440 4.320 0.000 0.000 0.217 55 A C 2.306 179.765 177.584 -0.209 0.000 1.175 55 A CA 1.684 53.651 52.037 -0.116 0.000 0.627 55 A CB -0.683 18.264 19.000 -0.088 0.000 0.815 55 A HN 0.297 nan 8.150 nan 0.000 0.443 56 A N -0.132 122.551 122.820 -0.227 0.000 1.855 56 A HA -0.126 4.194 4.320 0.000 0.000 0.215 56 A C 2.219 179.467 177.584 -0.560 0.000 1.191 56 A CA 1.687 53.434 52.037 -0.482 0.000 0.613 56 A CB -0.557 18.330 19.000 -0.190 0.000 0.829 56 A HN 0.521 nan 8.150 nan 0.000 0.442 57 R N -0.308 120.094 120.500 -0.163 0.000 2.103 57 R HA -0.172 4.168 4.340 0.000 0.000 0.242 57 R C 2.471 178.729 176.300 -0.069 0.000 1.142 57 R CA 2.027 58.117 56.100 -0.017 0.000 0.960 57 R CB -0.344 29.968 30.300 0.019 0.000 0.858 57 R HN 0.523 nan 8.270 nan 0.000 0.439 58 S N -0.177 115.449 115.700 -0.123 0.000 2.387 58 S HA -0.097 4.373 4.470 0.000 0.000 0.226 58 S C 1.834 176.353 174.600 -0.134 0.000 1.026 58 S CA 0.949 59.090 58.200 -0.098 0.000 0.972 58 S CB -0.213 62.934 63.200 -0.088 0.000 0.814 58 S HN 0.373 nan 8.310 nan 0.000 0.477 59 L N 0.798 121.855 121.223 -0.276 0.000 2.027 59 L HA 0.115 4.455 4.340 0.000 0.000 0.206 59 L C 1.771 178.543 176.870 -0.162 0.000 1.074 59 L CA 1.962 56.629 54.840 -0.288 0.000 0.745 59 L CB -0.937 40.841 42.059 -0.468 0.000 0.898 59 L HN 0.322 nan 8.230 nan 0.000 0.433 60 F N -0.017 119.933 119.950 -0.000 0.000 2.365 60 F HA 0.014 4.541 4.527 -0.000 0.000 0.300 60 F C 2.478 178.279 175.800 0.002 0.000 1.090 60 F CA 0.599 58.601 58.000 0.003 0.000 1.408 60 F CB -1.679 37.326 39.000 0.008 0.000 1.060 60 F HN 0.206 nan 8.300 nan 0.000 0.534 61 A N 0.068 122.968 122.820 0.133 0.000 1.897 61 A HA -0.116 4.204 4.320 0.000 0.000 0.215 61 A C 2.145 179.759 177.584 0.050 0.000 1.181 61 A CA 1.280 53.365 52.037 0.079 0.000 0.620 61 A CB -0.557 18.468 19.000 0.042 0.000 0.821 61 A HN 0.385 nan 8.150 nan 0.000 0.443 62 E N -0.411 119.806 120.200 0.028 0.000 2.216 62 E HA -0.076 4.274 4.350 0.000 0.000 0.192 62 E C 0.229 176.847 176.600 0.030 0.000 0.988 62 E CA 0.618 57.027 56.400 0.016 0.000 0.834 62 E CB 0.022 29.717 29.700 -0.007 0.000 0.772 62 E HN 0.657 nan 8.360 nan 0.000 0.479 63 Q N 0.538 120.373 119.800 0.058 0.000 2.965 63 Q HA 0.130 4.470 4.340 0.000 0.000 0.288 63 Q C -2.077 173.982 176.000 0.097 0.000 0.974 63 Q CA -1.486 54.357 55.803 0.067 0.000 0.849 63 Q CB 1.345 30.123 28.738 0.066 0.000 1.280 63 Q HN 0.053 nan 8.270 nan 0.000 0.441 64 P HA -0.276 nan 4.420 nan 0.000 0.219 64 P C 1.300 178.616 177.300 0.028 0.000 1.146 64 P CA 1.249 64.381 63.100 0.054 0.000 0.808 64 P CB 0.258 31.976 31.700 0.031 0.000 0.779 65 Q N 0.345 120.159 119.800 0.022 0.000 2.297 65 Q HA -0.144 4.196 4.340 0.000 0.000 0.208 65 Q C 2.025 178.029 176.000 0.007 0.000 0.981 65 Q CA 1.318 57.123 55.803 0.003 0.000 0.876 65 Q CB -1.270 27.471 28.738 0.005 0.000 0.921 65 Q HN 0.304 nan 8.270 nan 0.000 0.446 66 L N 0.779 122.025 121.223 0.039 0.000 2.093 66 L HA -0.060 4.280 4.340 0.000 0.000 0.208 66 L C 2.377 179.236 176.870 -0.017 0.000 1.085 66 L CA 1.183 56.049 54.840 0.043 0.000 0.755 66 L CB -0.280 41.865 42.059 0.143 0.000 0.904 66 L HN 0.305 nan 8.230 nan 0.000 0.435 67 I N -3.478 117.060 120.570 -0.053 0.000 4.018 67 I HA 0.346 4.516 4.170 0.000 0.000 0.337 67 I C 0.996 177.103 176.117 -0.017 0.000 1.327 67 I CA -0.475 60.773 61.300 -0.087 0.000 1.100 67 I CB -0.142 37.729 38.000 -0.215 0.000 1.025 67 I HN -0.068 nan 8.210 nan 0.000 0.396 68 A N 2.268 125.050 122.820 -0.063 0.000 2.371 68 A HA 0.535 4.855 4.320 0.000 0.000 0.257 68 A C -2.335 175.034 177.584 -0.358 0.000 1.089 68 A CA -1.208 50.739 52.037 -0.150 0.000 0.794 68 A CB -0.515 18.418 19.000 -0.112 0.000 1.029 68 A HN 0.077 nan 8.150 nan 0.000 0.488 69 P HA 0.188 nan 4.420 nan 0.000 0.261 69 P C 1.035 177.986 177.300 -0.582 0.000 1.173 69 P CA 2.110 64.440 63.100 -1.282 0.000 0.760 69 P CB 0.483 31.678 31.700 -0.841 0.000 0.783 70 G N 1.747 110.311 108.800 -0.393 0.000 2.217 70 G HA2 -0.164 3.796 3.960 0.000 0.000 0.246 70 G HA3 -0.164 3.796 3.960 0.000 0.000 0.246 70 G C 0.649 175.544 174.900 -0.009 0.000 0.990 70 G CA -0.137 44.912 45.100 -0.084 0.000 0.627 70 G HN 0.883 nan 8.290 nan 0.000 0.522 74 Y N 2.754 122.986 120.300 -0.114 0.000 2.336 74 Y HA 0.454 5.004 4.550 -0.000 0.000 0.331 74 Y C 0.761 176.618 175.900 -0.072 0.000 1.211 74 Y CA 1.272 59.311 58.100 -0.101 0.000 1.346 74 Y CB 0.594 39.011 38.460 -0.073 0.000 1.271 74 Y HN 1.363 nan 8.280 nan 0.000 0.538 75 T N 1.148 115.162 114.554 -0.900 0.000 0.541 75 T HA -0.170 4.180 4.350 0.000 0.000 0.774 75 T C 0.461 174.971 174.700 -0.317 0.000 0.992 75 T CA 0.021 61.712 62.100 -0.681 0.000 4.077 75 T CB -1.659 66.911 68.868 -0.497 0.000 2.303 75 T HN 0.808 nan 8.240 nan 0.000 0.398 76 S N 1.637 117.196 115.700 -0.234 0.000 2.365 76 S HA -0.184 4.286 4.470 0.000 0.000 0.225 76 S C 2.027 176.569 174.600 -0.098 0.000 1.039 76 S CA 1.539 59.657 58.200 -0.137 0.000 1.033 76 S CB -0.433 62.706 63.200 -0.102 0.000 0.887 76 S HN 0.795 nan 8.310 nan 0.000 0.447 77 R N 1.013 121.457 120.500 -0.095 0.000 2.096 77 R HA -0.081 4.259 4.340 0.000 0.000 0.240 77 R C 2.513 178.786 176.300 -0.045 0.000 1.139 77 R CA 1.389 57.454 56.100 -0.057 0.000 0.952 77 R CB -0.113 30.156 30.300 -0.052 0.000 0.854 77 R HN 0.331 nan 8.270 nan 0.000 0.436 78 R N -0.369 120.092 120.500 -0.065 0.000 2.090 78 R HA -0.109 4.231 4.340 0.000 0.000 0.228 78 R C 2.267 178.549 176.300 -0.031 0.000 1.110 78 R CA 1.350 57.427 56.100 -0.038 0.000 0.973 78 R CB -0.345 29.930 30.300 -0.042 0.000 0.869 78 R HN 0.226 nan 8.270 nan 0.000 0.440 79 M N 1.141 120.700 119.600 -0.068 0.000 2.086 79 M HA -0.057 4.424 4.480 0.000 0.000 0.261 79 M C 2.140 178.444 176.300 0.006 0.000 1.067 79 M CA 1.805 57.068 55.300 -0.061 0.000 1.116 79 M CB -0.427 32.102 32.600 -0.118 0.000 1.348 79 M HN 0.086 nan 8.290 nan 0.000 0.407 80 A N -0.027 122.790 122.820 -0.005 0.000 1.908 80 A HA 0.021 4.341 4.320 0.000 0.000 0.218 80 A C 2.421 180.027 177.584 0.037 0.000 1.181 80 A CA 2.274 54.321 52.037 0.017 0.000 0.627 80 A CB -1.543 17.458 19.000 0.002 0.000 0.818 80 A HN 0.701 nan 8.150 nan 0.000 0.445 81 A N -1.227 121.613 122.820 0.033 0.000 1.933 81 A HA -0.204 4.116 4.320 0.000 0.000 0.218 81 A C 2.399 180.031 177.584 0.080 0.000 1.175 81 A CA 1.712 53.781 52.037 0.053 0.000 0.628 81 A CB -1.385 17.645 19.000 0.050 0.000 0.814 81 A HN 0.787 nan 8.150 nan 0.000 0.444 82 C N -0.483 118.868 119.300 0.084 0.000 2.432 82 C HA -0.025 4.435 4.460 0.000 0.000 0.277 82 C C 2.635 177.703 174.990 0.129 0.000 1.249 82 C CA 1.160 60.249 59.018 0.118 0.000 1.725 82 C CB -1.557 26.279 27.740 0.161 0.000 2.028 82 C HN 0.593 nan 8.230 nan 0.000 0.477 83 L N 0.672 121.972 121.223 0.128 0.000 2.042 83 L HA -0.143 4.197 4.340 0.000 0.000 0.210 83 L C 3.022 179.940 176.870 0.080 0.000 1.076 83 L CA 1.947 56.852 54.840 0.110 0.000 0.749 83 L CB -0.899 41.220 42.059 0.100 0.000 0.893 83 L HN 0.406 nan 8.230 nan 0.000 0.432 84 R N 0.337 120.880 120.500 0.072 0.000 2.096 84 R HA -0.187 4.153 4.340 0.000 0.000 0.235 84 R C 1.697 178.042 176.300 0.076 0.000 1.127 84 R CA 1.924 58.061 56.100 0.063 0.000 0.968 84 R CB -0.194 30.140 30.300 0.056 0.000 0.861 84 R HN 0.318 nan 8.270 nan 0.000 0.440 85 D N 0.275 120.734 120.400 0.099 0.000 2.117 85 D HA -0.151 4.489 4.640 0.000 0.000 0.197 85 D C 1.970 178.337 176.300 0.111 0.000 0.987 85 D CA 1.306 55.381 54.000 0.125 0.000 0.829 85 D CB -0.089 40.822 40.800 0.185 0.000 0.961 85 D HN 0.267 nan 8.370 nan 0.000 0.460 86 M N 0.033 119.689 119.600 0.093 0.000 2.175 86 M HA -0.122 4.358 4.480 0.000 0.000 0.264 86 M C 2.171 178.510 176.300 0.065 0.000 1.063 86 M CA 1.072 56.419 55.300 0.078 0.000 1.119 86 M CB -0.327 32.305 32.600 0.054 0.000 1.377 86 M HN 0.077 nan 8.290 nan 0.000 0.415 87 E N 1.161 121.391 120.200 0.051 0.000 2.072 87 E HA -0.146 4.204 4.350 0.000 0.000 0.190 87 E C 1.921 178.525 176.600 0.007 0.000 0.982 87 E CA 0.889 57.303 56.400 0.024 0.000 0.803 87 E CB 0.031 29.741 29.700 0.018 0.000 0.755 87 E HN 0.466 nan 8.360 nan 0.000 0.453 88 I N 0.938 121.535 120.570 0.044 0.000 2.179 88 I HA -0.293 3.877 4.170 0.000 0.000 0.242 88 I C 2.366 178.557 176.117 0.123 0.000 1.088 88 I CA 1.047 62.397 61.300 0.083 0.000 1.357 88 I CB -0.173 37.906 38.000 0.131 0.000 1.051 88 I HN 0.222 nan 8.210 nan 0.000 0.409 89 I N -0.047 120.583 120.570 0.099 0.000 2.315 89 I HA -0.284 3.886 4.170 0.000 0.000 0.248 89 I C 2.459 178.580 176.117 0.006 0.000 1.117 89 I CA 0.982 62.333 61.300 0.085 0.000 1.404 89 I CB -0.239 37.815 38.000 0.089 0.000 1.071 89 I HN 0.241 nan 8.210 nan 0.000 0.419 90 L N 1.038 122.261 121.223 0.001 0.000 2.083 90 L HA -0.186 4.154 4.340 0.000 0.000 0.209 90 L C 2.586 179.348 176.870 -0.181 0.000 1.083 90 L CA 1.747 56.567 54.840 -0.032 0.000 0.752 90 L CB -0.695 41.387 42.059 0.038 0.000 0.899 90 L HN 0.081 nan 8.230 nan 0.000 0.433 91 R N -2.007 118.331 120.500 -0.271 0.000 2.073 91 R HA -0.220 4.120 4.340 0.000 0.000 0.234 91 R C 2.288 177.979 176.300 -1.015 0.000 1.134 91 R CA 1.966 57.702 56.100 -0.608 0.000 0.952 91 R CB -0.480 29.434 30.300 -0.643 0.000 0.850 91 R HN 0.392 nan 8.270 nan 0.000 0.433 92 Y N -0.469 119.488 120.300 -0.571 0.000 2.352 92 Y HA -0.146 4.404 4.550 0.000 0.000 0.292 92 Y C 2.178 177.884 175.900 -0.324 0.000 1.136 92 Y CA 0.999 58.830 58.100 -0.449 0.000 1.227 92 Y CB -0.043 38.297 38.460 -0.199 0.000 0.991 92 Y HN -0.089 nan 8.280 nan 0.000 0.545 93 V N -0.373 119.408 119.914 -0.223 0.000 2.427 93 V HA -0.280 3.840 4.120 0.000 0.000 0.248 93 V C 2.424 178.378 176.094 -0.232 0.000 1.051 93 V CA 2.342 64.457 62.300 -0.308 0.000 1.048 93 V CB -1.093 30.368 31.823 -0.602 0.000 0.666 93 V HN 0.621 nan 8.190 nan 0.000 0.456 94 T N -2.772 111.655 114.554 -0.212 0.000 2.915 94 T HA -0.198 4.152 4.350 0.000 0.000 0.269 94 T C 1.865 176.603 174.700 0.064 0.000 1.071 94 T CA 1.239 63.298 62.100 -0.069 0.000 1.132 94 T CB -0.458 68.359 68.868 -0.085 0.000 0.878 94 T HN 0.374 nan 8.240 nan 0.000 0.479 95 Y N 2.245 122.478 120.300 -0.112 0.000 2.145 95 Y HA 0.247 4.797 4.550 0.000 0.000 0.286 95 Y C 3.115 179.004 175.900 -0.020 0.000 1.145 95 Y CA 0.014 58.066 58.100 -0.080 0.000 1.148 95 Y CB -1.447 36.946 38.460 -0.112 0.000 0.981 95 Y HN 0.364 nan 8.280 nan 0.000 0.507 96 A N -0.543 122.274 122.820 -0.005 0.000 1.972 96 A HA -0.102 4.218 4.320 0.000 0.000 0.219 96 A C 2.513 179.966 177.584 -0.218 0.000 1.169 96 A CA 1.747 53.604 52.037 -0.301 0.000 0.635 96 A CB -1.063 17.409 19.000 -0.879 0.000 0.810 96 A HN 0.242 nan 8.150 nan 0.000 0.446 97 V N -1.380 118.523 119.914 -0.018 0.000 2.307 97 V HA -0.207 3.914 4.120 0.000 0.000 0.245 97 V C 2.238 178.455 176.094 0.205 0.000 1.045 97 V CA 1.973 64.402 62.300 0.215 0.000 1.024 97 V CB -0.929 31.029 31.823 0.226 0.000 0.651 97 V HN 0.652 nan 8.190 nan 0.000 0.449 98 F N 1.567 121.558 119.950 0.067 0.000 2.126 98 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 98 F C 2.212 178.053 175.800 0.068 0.000 1.096 98 F CA 1.737 59.779 58.000 0.070 0.000 1.255 98 F CB -0.321 38.721 39.000 0.070 0.000 0.997 98 F HN 0.076 nan 8.300 nan 0.000 0.479 99 A N -0.337 122.626 122.820 0.238 0.000 2.067 99 A HA 0.274 4.594 4.320 0.000 0.000 0.217 99 A C 1.914 179.536 177.584 0.063 0.000 1.156 99 A CA 0.930 53.049 52.037 0.136 0.000 0.683 99 A CB -1.328 17.779 19.000 0.178 0.000 0.808 99 A HN 1.062 nan 8.150 nan 0.000 0.455 100 G N -1.064 107.780 108.800 0.074 0.000 2.147 100 G HA2 -0.204 3.757 3.960 0.000 0.000 0.244 100 G HA3 -0.204 3.757 3.960 0.000 0.000 0.244 100 G C -0.216 174.751 174.900 0.112 0.000 1.005 100 G CA 0.631 45.781 45.100 0.084 0.000 0.713 100 G HN 0.812 nan 8.290 nan 0.000 0.515 101 D N -2.071 118.388 120.400 0.099 0.000 2.837 101 D HA 0.689 5.329 4.640 0.000 0.000 0.220 101 D C 0.795 177.096 176.300 0.001 0.000 1.236 101 D CA 0.389 54.455 54.000 0.110 0.000 0.838 101 D CB 0.795 41.675 40.800 0.133 0.000 1.647 101 D HN 0.489 nan 8.370 nan 0.000 0.486 102 A N 1.596 124.453 122.820 0.062 0.000 2.169 102 A HA 0.043 4.364 4.320 0.000 0.000 0.212 102 A C 1.927 179.517 177.584 0.010 0.000 1.153 102 A CA 1.248 53.266 52.037 -0.032 0.000 0.756 102 A CB -0.619 18.477 19.000 0.160 0.000 0.813 102 A HN 0.572 nan 8.150 nan 0.000 0.471 103 S N 0.057 115.800 115.700 0.073 0.000 2.372 103 S HA -0.236 4.234 4.470 0.000 0.000 0.227 103 S C 1.815 176.421 174.600 0.010 0.000 1.044 103 S CA 1.557 59.795 58.200 0.063 0.000 1.050 103 S CB -1.327 61.941 63.200 0.114 0.000 0.901 103 S HN 0.631 nan 8.310 nan 0.000 0.447 104 V N 1.684 121.612 119.914 0.024 0.000 2.324 104 V HA -0.135 3.985 4.120 0.000 0.000 0.250 104 V C 2.368 178.501 176.094 0.065 0.000 1.060 104 V CA 2.190 64.527 62.300 0.062 0.000 1.042 104 V CB -0.628 31.274 31.823 0.133 0.000 0.650 104 V HN 0.576 nan 8.190 nan 0.000 0.450 105 L N 0.362 121.605 121.223 0.032 0.000 2.027 105 L HA -0.082 4.258 4.340 0.000 0.000 0.206 105 L C 2.491 179.308 176.870 -0.088 0.000 1.074 105 L CA 2.185 57.014 54.840 -0.019 0.000 0.745 105 L CB -0.975 41.047 42.059 -0.063 0.000 0.898 105 L HN 0.394 nan 8.230 nan 0.000 0.433 106 E N -0.129 120.043 120.200 -0.047 0.000 2.072 106 E HA -0.189 4.161 4.350 0.000 0.000 0.191 106 E C 1.787 178.343 176.600 -0.074 0.000 0.985 106 E CA 1.476 57.850 56.400 -0.043 0.000 0.801 106 E CB -0.265 29.435 29.700 0.000 0.000 0.750 106 E HN 0.606 nan 8.360 nan 0.000 0.452 107 D N 0.689 121.045 120.400 -0.072 0.000 2.091 107 D HA -0.084 4.557 4.640 0.000 0.000 0.199 107 D C 1.772 177.994 176.300 -0.131 0.000 0.980 107 D CA 1.055 55.004 54.000 -0.086 0.000 0.831 107 D CB -0.175 40.580 40.800 -0.075 0.000 0.987 107 D HN 0.131 nan 8.370 nan 0.000 0.460 108 R N -0.692 119.699 120.500 -0.182 0.000 2.317 108 R HA 0.249 4.589 4.340 0.000 0.000 0.208 108 R C 1.230 177.223 176.300 -0.512 0.000 0.914 108 R CA 0.015 55.952 56.100 -0.272 0.000 1.060 108 R CB 0.299 30.492 30.300 -0.178 0.000 1.015 108 R HN 0.214 nan 8.270 nan 0.000 0.498 109 C N -0.978 118.030 119.300 -0.485 0.000 3.003 109 C HA 0.273 4.733 4.460 0.000 0.000 0.499 109 C C 1.820 176.654 174.990 -0.259 0.000 1.327 109 C CA -0.187 58.533 59.018 -0.496 0.000 2.544 109 C CB -0.202 27.109 27.740 -0.716 0.000 3.143 109 C HN 0.393 nan 8.230 nan 0.000 0.510 110 L N 1.632 122.743 121.223 -0.187 0.000 2.341 110 L HA 0.121 4.461 4.340 0.000 0.000 0.214 110 L C 1.024 177.831 176.870 -0.105 0.000 1.115 110 L CA 0.599 55.371 54.840 -0.115 0.000 0.820 110 L CB -0.709 41.312 42.059 -0.063 0.000 0.944 110 L HN 0.503 nan 8.230 nan 0.000 0.452 111 N N 1.107 119.741 118.700 -0.110 0.000 2.427 111 N HA -0.009 4.731 4.740 0.000 0.000 0.269 111 N C 0.962 176.414 175.510 -0.097 0.000 1.235 111 N CA 0.954 53.952 53.050 -0.087 0.000 0.934 111 N CB 0.624 39.063 38.487 -0.080 0.000 1.121 111 N HN 0.348 nan 8.380 nan 0.000 0.480 112 G N 3.125 111.876 108.800 -0.082 0.000 2.159 112 G HA2 -0.273 3.687 3.960 0.000 0.000 0.256 112 G HA3 -0.273 3.687 3.960 0.000 0.000 0.256 112 G C 0.726 175.546 174.900 -0.133 0.000 0.977 112 G CA 0.294 45.342 45.100 -0.087 0.000 0.652 112 G HN 0.568 nan 8.290 nan 0.000 0.531 113 L N 0.641 121.763 121.223 -0.168 0.000 2.072 113 L HA 0.273 4.613 4.340 0.000 0.000 0.205 113 L C 2.679 179.365 176.870 -0.307 0.000 1.079 113 L CA 2.754 57.412 54.840 -0.303 0.000 0.752 113 L CB -0.513 41.372 42.059 -0.290 0.000 0.906 113 L HN 0.396 nan 8.230 nan 0.000 0.436 114 R N -0.611 119.820 120.500 -0.114 0.000 2.081 114 R HA -0.199 4.141 4.340 0.000 0.000 0.235 114 R C 2.011 178.317 176.300 0.010 0.000 1.131 114 R CA 1.748 57.849 56.100 0.001 0.000 0.960 114 R CB -0.015 30.302 30.300 0.028 0.000 0.856 114 R HN 0.370 nan 8.270 nan 0.000 0.436 115 E N -0.595 119.587 120.200 -0.029 0.000 2.072 115 E HA -0.105 4.245 4.350 0.000 0.000 0.191 115 E C 1.921 178.512 176.600 -0.014 0.000 0.985 115 E CA 1.871 58.264 56.400 -0.012 0.000 0.801 115 E CB -0.285 29.401 29.700 -0.023 0.000 0.750 115 E HN 0.300 nan 8.360 nan 0.000 0.452 116 T N 0.342 114.849 114.554 -0.079 0.000 2.652 116 T HA -0.174 4.176 4.350 0.000 0.000 0.267 116 T C 1.358 176.079 174.700 0.035 0.000 1.039 116 T CA 1.373 63.425 62.100 -0.081 0.000 1.153 116 T CB -0.456 68.285 68.868 -0.212 0.000 0.863 116 T HN 0.140 nan 8.240 nan 0.000 0.428 117 Y N 0.725 121.030 120.300 0.009 0.000 2.224 117 Y HA 0.030 4.580 4.550 0.000 0.000 0.289 117 Y C 2.233 178.141 175.900 0.014 0.000 1.146 117 Y CA -0.292 57.816 58.100 0.014 0.000 1.182 117 Y CB -0.941 37.530 38.460 0.017 0.000 0.983 117 Y HN 0.094 nan 8.280 nan 0.000 0.524 118 L N -0.401 120.925 121.223 0.172 0.000 2.046 118 L HA -0.152 4.188 4.340 0.000 0.000 0.208 118 L C 2.462 179.376 176.870 0.074 0.000 1.077 118 L CA 1.926 56.826 54.840 0.099 0.000 0.747 118 L CB -1.582 40.518 42.059 0.067 0.000 0.896 118 L HN 0.176 nan 8.230 nan 0.000 0.432 119 A N -1.175 121.685 122.820 0.066 0.000 1.930 119 A HA -0.130 4.190 4.320 0.000 0.000 0.217 119 A C 2.272 179.890 177.584 0.056 0.000 1.175 119 A CA 1.326 53.392 52.037 0.048 0.000 0.627 119 A CB -0.559 18.460 19.000 0.033 0.000 0.815 119 A HN 0.413 nan 8.150 nan 0.000 0.443 120 L N -1.539 119.734 121.223 0.083 0.000 2.313 120 L HA 0.133 4.473 4.340 0.000 0.000 0.214 120 L C 1.729 178.640 176.870 0.068 0.000 1.119 120 L CA 0.717 55.606 54.840 0.082 0.000 0.809 120 L CB -0.189 41.944 42.059 0.124 0.000 0.933 120 L HN 0.600 nan 8.230 nan 0.000 0.449 121 G N -0.102 108.740 108.800 0.070 0.000 2.132 121 G HA2 -0.227 3.733 3.960 0.000 0.000 0.228 121 G HA3 -0.227 3.733 3.960 0.000 0.000 0.228 121 G C 0.219 175.135 174.900 0.027 0.000 1.000 121 G CA 0.105 45.232 45.100 0.045 0.000 0.693 121 G HN 0.227 nan 8.290 nan 0.000 0.515 122 T N 3.170 117.741 114.554 0.029 0.000 2.780 122 T HA 0.512 4.863 4.350 0.000 0.000 0.294 122 T C -1.924 172.701 174.700 -0.125 0.000 0.949 122 T CA -0.678 61.373 62.100 -0.082 0.000 1.074 122 T CB 1.896 70.636 68.868 -0.213 0.000 0.910 122 T HN 0.178 nan 8.240 nan 0.000 0.501 123 P HA 0.150 nan 4.420 nan 0.000 0.268 123 P C 1.126 178.342 177.300 -0.140 0.000 1.282 123 P CA -0.121 62.929 63.100 -0.083 0.000 0.880 123 P CB 0.385 32.057 31.700 -0.047 0.000 0.971 124 G N 3.730 112.484 108.800 -0.077 0.000 2.450 124 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 124 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 124 G C 1.591 176.491 174.900 0.000 0.000 1.130 124 G CA 0.950 46.040 45.100 -0.017 0.000 0.760 124 G HN 0.533 nan 8.290 nan 0.000 0.557 125 S N 0.430 116.131 115.700 0.002 0.000 2.399 125 S HA -0.079 4.391 4.470 0.000 0.000 0.231 125 S C 2.368 176.964 174.600 -0.007 0.000 1.022 125 S CA 1.712 59.917 58.200 0.008 0.000 0.983 125 S CB -0.368 62.837 63.200 0.008 0.000 0.803 125 S HN 0.204 nan 8.310 nan 0.000 0.480 126 S N 0.990 116.673 115.700 -0.028 0.000 2.428 126 S HA 0.075 4.545 4.470 0.000 0.000 0.230 126 S C 1.848 176.426 174.600 -0.038 0.000 1.014 126 S CA 0.902 59.086 58.200 -0.028 0.000 0.957 126 S CB -0.366 62.820 63.200 -0.022 0.000 0.784 126 S HN 0.438 nan 8.310 nan 0.000 0.499 127 V N 1.890 121.770 119.914 -0.056 0.000 2.379 127 V HA -0.125 3.995 4.120 0.000 0.000 0.245 127 V C 2.618 178.727 176.094 0.025 0.000 1.044 127 V CA 1.566 63.849 62.300 -0.028 0.000 1.036 127 V CB -1.088 30.713 31.823 -0.037 0.000 0.664 127 V HN 0.519 nan 8.190 nan 0.000 0.453 128 A N -0.186 122.656 122.820 0.035 0.000 1.940 128 A HA -0.162 4.158 4.320 0.000 0.000 0.219 128 A C 2.370 179.970 177.584 0.027 0.000 1.176 128 A CA 2.067 54.133 52.037 0.049 0.000 0.631 128 A CB -0.599 18.429 19.000 0.047 0.000 0.814 128 A HN 0.352 nan 8.150 nan 0.000 0.446 129 V N -0.323 119.592 119.914 0.003 0.000 2.358 129 V HA -0.133 3.987 4.120 0.000 0.000 0.246 129 V C 2.780 178.854 176.094 -0.033 0.000 1.047 129 V CA 1.827 64.118 62.300 -0.016 0.000 1.035 129 V CB -1.283 30.525 31.823 -0.026 0.000 0.658 129 V HN 0.606 nan 8.190 nan 0.000 0.452 130 G N -0.354 108.423 108.800 -0.039 0.000 2.408 130 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 130 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 130 G C 1.662 176.553 174.900 -0.016 0.000 1.150 130 G CA 1.117 46.181 45.100 -0.060 0.000 0.776 130 G HN 0.372 nan 8.290 nan 0.000 0.542 131 V N 1.498 121.434 119.914 0.036 0.000 2.343 131 V HA -0.061 4.059 4.120 0.000 0.000 0.247 131 V C 3.122 179.247 176.094 0.050 0.000 1.051 131 V CA 1.964 64.327 62.300 0.106 0.000 1.036 131 V CB -0.900 31.016 31.823 0.156 0.000 0.654 131 V HN 0.431 nan 8.190 nan 0.000 0.451 132 G N -0.465 108.340 108.800 0.007 0.000 2.432 132 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 132 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 132 G C 1.673 176.506 174.900 -0.112 0.000 1.135 132 G CA 0.757 45.829 45.100 -0.046 0.000 0.767 132 G HN 0.473 nan 8.290 nan 0.000 0.550 133 K N -0.439 119.905 120.400 -0.094 0.000 2.103 133 K HA 0.138 4.458 4.320 0.000 0.000 0.204 133 K C 2.629 179.140 176.600 -0.147 0.000 1.052 133 K CA 0.811 57.031 56.287 -0.111 0.000 0.945 133 K CB -0.187 32.255 32.500 -0.097 0.000 0.722 133 K HN 0.271 nan 8.250 nan 0.000 0.443 134 M N 0.875 120.391 119.600 -0.139 0.000 2.159 134 M HA -0.169 4.311 4.480 0.000 0.000 0.263 134 M C 2.310 178.320 176.300 -0.483 0.000 1.063 134 M CA 1.382 56.587 55.300 -0.158 0.000 1.110 134 M CB -0.233 32.386 32.600 0.033 0.000 1.374 134 M HN 0.072 nan 8.290 nan 0.000 0.411 135 K N 0.847 120.778 120.400 -0.782 0.000 2.002 135 K HA -0.197 4.123 4.320 0.000 0.000 0.209 135 K C 1.702 177.966 176.600 -0.559 0.000 1.048 135 K CA 1.623 57.175 56.287 -1.225 0.000 0.930 135 K CB -0.116 31.918 32.500 -0.777 0.000 0.714 135 K HN 0.364 nan 8.250 nan 0.000 0.438 136 E N -0.269 119.738 120.200 -0.322 0.000 2.049 136 E HA -0.228 4.122 4.350 0.000 0.000 0.198 136 E C 1.903 178.411 176.600 -0.154 0.000 1.007 136 E CA 1.457 57.745 56.400 -0.186 0.000 0.809 136 E CB -0.136 29.485 29.700 -0.132 0.000 0.749 136 E HN 0.434 nan 8.360 nan 0.000 0.450 137 A N 0.976 123.704 122.820 -0.154 0.000 1.930 137 A HA -0.075 4.245 4.320 0.000 0.000 0.217 137 A C 2.308 179.843 177.584 -0.081 0.000 1.175 137 A CA 1.642 53.620 52.037 -0.098 0.000 0.627 137 A CB -0.499 18.454 19.000 -0.078 0.000 0.815 137 A HN 0.326 nan 8.150 nan 0.000 0.443 138 A N -0.171 122.574 122.820 -0.124 0.000 1.898 138 A HA -0.005 4.315 4.320 0.000 0.000 0.216 138 A C 2.145 179.722 177.584 -0.013 0.000 1.181 138 A CA 1.416 53.432 52.037 -0.035 0.000 0.620 138 A CB -0.575 18.436 19.000 0.018 0.000 0.819 138 A HN 0.461 nan 8.150 nan 0.000 0.442 139 L N -0.817 120.367 121.223 -0.065 0.000 2.093 139 L HA -0.173 4.167 4.340 0.000 0.000 0.208 139 L C 3.077 179.937 176.870 -0.017 0.000 1.085 139 L CA 0.950 55.775 54.840 -0.025 0.000 0.755 139 L CB -0.578 41.451 42.059 -0.049 0.000 0.904 139 L HN 0.447 nan 8.230 nan 0.000 0.435 140 A N 0.280 123.081 122.820 -0.032 0.000 1.933 140 A HA -0.184 4.136 4.320 0.000 0.000 0.218 140 A C 2.196 179.776 177.584 -0.006 0.000 1.175 140 A CA 1.540 53.565 52.037 -0.021 0.000 0.628 140 A CB -0.578 18.404 19.000 -0.029 0.000 0.814 140 A HN 0.340 nan 8.150 nan 0.000 0.444 141 I N -0.731 119.839 120.570 -0.001 0.000 2.353 141 I HA -0.166 4.004 4.170 0.000 0.000 0.248 141 I C 2.256 178.387 176.117 0.023 0.000 1.119 141 I CA 0.760 62.068 61.300 0.012 0.000 1.417 141 I CB 0.003 38.014 38.000 0.019 0.000 1.078 141 I HN 0.153 nan 8.210 nan 0.000 0.421 142 V N 0.758 120.690 119.914 0.031 0.000 2.379 142 V HA -0.201 3.919 4.120 0.000 0.000 0.245 142 V C 1.741 177.851 176.094 0.028 0.000 1.044 142 V CA 1.561 63.885 62.300 0.040 0.000 1.036 142 V CB -0.684 31.173 31.823 0.057 0.000 0.664 142 V HN 0.446 nan 8.190 nan 0.000 0.453 143 N N 0.117 118.828 118.700 0.018 0.000 2.521 143 N HA -0.040 4.701 4.740 0.000 0.000 0.188 143 N C 0.506 176.021 175.510 0.009 0.000 1.146 143 N CA 0.254 53.311 53.050 0.012 0.000 0.893 143 N CB -0.456 38.034 38.487 0.005 0.000 0.975 143 N HN 0.484 nan 8.380 nan 0.000 0.451 144 D N 1.858 122.264 120.400 0.010 0.000 2.426 144 D HA -0.011 4.629 4.640 0.000 0.000 0.261 144 D C -1.211 175.094 176.300 0.010 0.000 1.245 144 D CA -1.280 52.725 54.000 0.009 0.000 0.917 144 D CB 1.002 41.808 40.800 0.010 0.000 1.123 144 D HN 0.148 nan 8.370 nan 0.000 0.508 145 P HA 0.024 nan 4.420 nan 0.000 0.233 145 P C -0.052 177.253 177.300 0.008 0.000 1.167 145 P CA 0.082 63.187 63.100 0.007 0.000 0.770 145 P CB 0.158 31.862 31.700 0.005 0.000 0.837 146 A N 0.283 123.108 122.820 0.008 0.000 2.371 146 A HA 0.515 4.835 4.320 0.000 0.000 0.257 146 A C 1.323 178.913 177.584 0.010 0.000 1.089 146 A CA 0.282 52.323 52.037 0.008 0.000 0.794 146 A CB -0.802 18.202 19.000 0.007 0.000 1.029 146 A HN 0.249 nan 8.150 nan 0.000 0.488 147 G N -0.135 108.671 108.800 0.009 0.000 2.341 147 G HA2 -0.167 3.793 3.960 0.000 0.000 0.292 147 G HA3 -0.167 3.793 3.960 0.000 0.000 0.292 147 G C -0.162 174.746 174.900 0.013 0.000 1.021 147 G CA 1.028 46.135 45.100 0.011 0.000 0.905 147 G HN 1.496 nan 8.290 nan 0.000 0.508 148 I N -1.213 119.364 120.570 0.012 0.000 2.908 148 I HA 0.421 4.591 4.170 0.000 0.000 0.300 148 I C 0.220 176.344 176.117 0.012 0.000 1.385 148 I CA -0.813 60.496 61.300 0.014 0.000 1.004 148 I CB 1.620 39.630 38.000 0.016 0.000 1.309 148 I HN 0.017 nan 8.210 nan 0.000 0.449 149 T N 6.583 121.145 114.554 0.013 0.000 2.867 149 T HA 0.221 4.571 4.350 0.000 0.000 0.297 149 T C -2.342 172.364 174.700 0.010 0.000 0.989 149 T CA -0.356 61.750 62.100 0.011 0.000 1.159 149 T CB -0.088 68.787 68.868 0.011 0.000 0.928 149 T HN 0.314 nan 8.240 nan 0.000 0.538 150 P HA 0.498 nan 4.420 nan 0.000 0.269 150 P C 0.125 177.429 177.300 0.008 0.000 1.209 150 P CA -0.041 63.063 63.100 0.008 0.000 0.776 150 P CB 0.541 32.244 31.700 0.006 0.000 0.876 151 G N 0.344 109.149 108.800 0.007 0.000 2.361 151 G HA2 0.283 4.243 3.960 0.000 0.000 0.299 151 G HA3 0.283 4.243 3.960 0.000 0.000 0.299 151 G C -1.960 172.944 174.900 0.007 0.000 1.544 151 G CA -0.754 44.351 45.100 0.007 0.000 0.860 151 G HN 0.500 nan 8.290 nan 0.000 0.610 152 D N -0.477 119.926 120.400 0.005 0.000 2.339 152 D HA 0.414 5.054 4.640 0.000 0.000 0.256 152 D C 0.804 177.107 176.300 0.005 0.000 1.214 152 D CA -0.164 53.838 54.000 0.004 0.000 0.877 152 D CB 0.594 41.394 40.800 0.001 0.000 1.111 152 D HN 0.369 nan 8.370 nan 0.000 0.478 153 C N 3.142 122.446 119.300 0.007 0.000 2.760 153 C HA 0.204 4.664 4.460 0.000 0.000 0.293 153 C C 2.268 177.263 174.990 0.008 0.000 1.383 153 C CA -0.397 58.627 59.018 0.011 0.000 1.771 153 C CB -1.375 26.375 27.740 0.017 0.000 2.353 153 C HN 0.698 nan 8.230 nan 0.000 0.578 154 S N 1.949 117.650 115.700 0.002 0.000 2.365 154 S HA -0.218 4.252 4.470 0.000 0.000 0.221 154 S C 2.276 176.872 174.600 -0.006 0.000 1.037 154 S CA 2.078 60.277 58.200 -0.002 0.000 1.060 154 S CB -0.208 62.990 63.200 -0.005 0.000 0.974 154 S HN 0.764 nan 8.310 nan 0.000 0.427 155 A N 0.961 123.776 122.820 -0.008 0.000 1.892 155 A HA -0.129 4.191 4.320 0.000 0.000 0.218 155 A C 2.126 179.700 177.584 -0.017 0.000 1.188 155 A CA 1.793 53.821 52.037 -0.016 0.000 0.631 155 A CB -0.905 18.085 19.000 -0.016 0.000 0.822 155 A HN 0.463 nan 8.150 nan 0.000 0.447 156 L N -0.311 120.910 121.223 -0.003 0.000 1.994 156 L HA -0.098 4.242 4.340 0.000 0.000 0.208 156 L C 2.836 179.713 176.870 0.011 0.000 1.071 156 L CA 2.226 57.071 54.840 0.009 0.000 0.745 156 L CB -1.055 41.020 42.059 0.026 0.000 0.892 156 L HN 0.390 nan 8.230 nan 0.000 0.431 157 A N -1.916 120.913 122.820 0.015 0.000 1.948 157 A HA -0.283 4.037 4.320 0.000 0.000 0.220 157 A C 2.561 180.148 177.584 0.005 0.000 1.177 157 A CA 2.196 54.247 52.037 0.022 0.000 0.636 157 A CB -1.115 17.893 19.000 0.014 0.000 0.815 157 A HN 0.512 nan 8.150 nan 0.000 0.449 158 S N -1.074 114.616 115.700 -0.017 0.000 2.383 158 S HA -0.180 4.290 4.470 0.000 0.000 0.227 158 S C 2.044 176.592 174.600 -0.087 0.000 1.026 158 S CA 1.545 59.722 58.200 -0.038 0.000 0.981 158 S CB -0.284 62.893 63.200 -0.038 0.000 0.818 158 S HN 0.725 nan 8.310 nan 0.000 0.472 159 E N 0.318 120.448 120.200 -0.116 0.000 2.047 159 E HA -0.105 4.245 4.350 0.000 0.000 0.191 159 E C 2.004 178.363 176.600 -0.402 0.000 0.987 159 E CA 1.252 57.490 56.400 -0.269 0.000 0.799 159 E CB -0.238 29.353 29.700 -0.183 0.000 0.752 159 E HN 0.592 nan 8.360 nan 0.000 0.449 160 I N 1.274 121.779 120.570 -0.109 0.000 2.163 160 I HA -0.291 3.879 4.170 0.000 0.000 0.243 160 I C 2.642 178.867 176.117 0.180 0.000 1.085 160 I CA 1.191 62.544 61.300 0.088 0.000 1.347 160 I CB -0.388 37.734 38.000 0.204 0.000 1.044 160 I HN 0.200 nan 8.210 nan 0.000 0.408 161 A N 0.892 123.787 122.820 0.125 0.000 1.940 161 A HA -0.158 4.162 4.320 0.000 0.000 0.219 161 A C 2.437 180.087 177.584 0.110 0.000 1.176 161 A CA 1.929 54.062 52.037 0.160 0.000 0.631 161 A CB -1.465 17.564 19.000 0.048 0.000 0.814 161 A HN 0.490 nan 8.150 nan 0.000 0.446 162 G N -1.634 107.125 108.800 -0.069 0.000 2.442 162 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 162 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 162 G C 1.404 176.280 174.900 -0.041 0.000 1.141 162 G CA 1.241 46.270 45.100 -0.119 0.000 0.763 162 G HN 0.534 nan 8.290 nan 0.000 0.554 163 Y N -0.218 120.113 120.300 0.053 0.000 2.220 163 Y HA 0.163 4.713 4.550 0.000 0.000 0.291 163 Y C 2.478 178.354 175.900 -0.040 0.000 1.129 163 Y CA -0.123 57.959 58.100 -0.030 0.000 1.161 163 Y CB -0.929 37.458 38.460 -0.121 0.000 0.997 163 Y HN 0.168 nan 8.280 nan 0.000 0.522 164 F N 0.678 120.732 119.950 0.174 0.000 2.134 164 F HA -0.209 4.319 4.527 0.001 0.000 0.299 164 F C 2.070 177.915 175.800 0.075 0.000 1.097 164 F CA 1.670 59.733 58.000 0.104 0.000 1.264 164 F CB -0.540 38.499 39.000 0.066 0.000 1.001 164 F HN 0.019 nan 8.300 nan 0.000 0.479 165 D N -0.404 120.146 120.400 0.250 0.000 2.178 165 D HA -0.127 4.513 4.640 0.000 0.000 0.201 165 D C 2.357 178.726 176.300 0.115 0.000 0.980 165 D CA 0.938 55.024 54.000 0.144 0.000 0.842 165 D CB -0.298 40.557 40.800 0.092 0.000 0.948 165 D HN 0.226 nan 8.370 nan 0.000 0.472 166 R N 0.309 120.882 120.500 0.121 0.000 2.075 166 R HA 0.007 4.347 4.340 0.000 0.000 0.232 166 R C 2.234 178.585 176.300 0.086 0.000 1.126 166 R CA 1.101 57.261 56.100 0.099 0.000 0.963 166 R CB -0.138 30.236 30.300 0.123 0.000 0.858 166 R HN 0.088 nan 8.270 nan 0.000 0.435 167 A N 0.983 123.860 122.820 0.096 0.000 1.902 167 A HA -0.125 4.195 4.320 0.000 0.000 0.217 167 A C 2.316 179.958 177.584 0.097 0.000 1.181 167 A CA 1.727 53.813 52.037 0.082 0.000 0.623 167 A CB -0.623 18.428 19.000 0.085 0.000 0.818 167 A HN 0.411 nan 8.150 nan 0.000 0.443 168 A N -0.282 122.606 122.820 0.114 0.000 1.933 168 A HA 0.196 4.516 4.320 0.000 0.000 0.218 168 A C 2.433 180.064 177.584 0.078 0.000 1.175 168 A CA 1.943 54.039 52.037 0.098 0.000 0.628 168 A CB -0.862 18.195 19.000 0.095 0.000 0.814 168 A HN 1.054 nan 8.150 nan 0.000 0.444 169 A N -0.429 122.433 122.820 0.070 0.000 2.014 169 A HA 0.312 4.632 4.320 0.000 0.000 0.218 169 A C 2.320 179.935 177.584 0.053 0.000 1.163 169 A CA 1.503 53.573 52.037 0.056 0.000 0.652 169 A CB -0.687 18.343 19.000 0.050 0.000 0.808 169 A HN 0.974 nan 8.150 nan 0.000 0.449 170 A N -0.279 122.574 122.820 0.054 0.000 2.067 170 A HA 0.141 4.461 4.320 0.000 0.000 0.219 170 A C 1.812 179.430 177.584 0.056 0.000 1.158 170 A CA 1.749 53.811 52.037 0.042 0.000 0.661 170 A CB -0.523 18.492 19.000 0.025 0.000 0.801 170 A HN 1.215 nan 8.150 nan 0.000 0.452 171 V N -4.616 115.351 119.914 0.089 0.000 3.432 171 V HA 0.349 4.469 4.120 0.000 0.000 0.298 171 V C 0.665 176.826 176.094 0.111 0.000 1.464 171 V CA 0.279 62.662 62.300 0.138 0.000 1.046 171 V CB -0.367 31.606 31.823 0.250 0.000 0.887 171 V HN 0.193 nan 8.190 nan 0.000 0.441 172 S N 0.000 115.746 115.700 0.076 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.233 58.200 0.056 0.000 1.107 172 S CB 0.000 63.228 63.200 0.046 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517