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 2pro_1_B DATA FIRST_RESID 4 DATA SEQUENCE VDPQLKFAMQ RDLGIFPTQL PQYLQTEKLA RTQAAAIERE FGAQFAGSWI DATA SEQUENCE ERNEDGSFKL VAATSGARKS STLGGVEVRN VRYSLKQLQS AMEQLDAGAX DATA SEQUENCE XXXXXXXXXX XGVQSWYVDP RSNAVVVKVD DGATDAGVDF VALSGADSAQ DATA SEQUENCE VRIES 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.013 176.094 -0.136 0.000 1.182 4 V CA 0.000 62.239 62.300 -0.102 0.000 1.235 4 V CB 0.000 31.773 31.823 -0.083 0.000 1.184 5 D N 4.116 124.446 120.400 -0.117 0.000 2.648 5 D HA 0.076 4.716 4.640 0.000 0.000 0.229 5 D C -1.531 174.637 176.300 -0.220 0.000 1.119 5 D CA -0.445 53.480 54.000 -0.125 0.000 0.850 5 D CB 1.612 42.361 40.800 -0.086 0.000 1.169 5 D HN 0.196 nan 8.370 nan 0.000 0.489 6 P HA -0.135 nan 4.420 nan 0.000 0.218 6 P C 1.160 178.035 177.300 -0.709 0.000 1.149 6 P CA 1.198 63.968 63.100 -0.550 0.000 0.817 6 P CB 0.188 31.693 31.700 -0.326 0.000 0.785 7 Q N -1.204 118.421 119.800 -0.292 0.000 2.083 7 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 7 Q C 1.981 177.920 176.000 -0.102 0.000 0.969 7 Q CA 0.899 56.622 55.803 -0.134 0.000 0.838 7 Q CB -0.687 28.063 28.738 0.019 0.000 0.900 7 Q HN 0.088 nan 8.270 nan 0.000 0.436 8 L N 1.447 122.604 121.223 -0.111 0.000 2.046 8 L HA -0.188 4.152 4.340 0.000 0.000 0.208 8 L C 2.069 178.896 176.870 -0.073 0.000 1.077 8 L CA 1.863 56.666 54.840 -0.063 0.000 0.747 8 L CB -0.509 41.513 42.059 -0.061 0.000 0.896 8 L HN 0.062 nan 8.230 nan 0.000 0.432 9 K N -1.490 118.792 120.400 -0.197 0.000 2.360 9 K HA -0.191 4.129 4.320 0.000 0.000 0.201 9 K C 1.473 178.098 176.600 0.041 0.000 1.046 9 K CA 1.205 57.381 56.287 -0.184 0.000 0.940 9 K CB -0.070 32.197 32.500 -0.389 0.000 0.748 9 K HN 0.311 nan 8.250 nan 0.000 0.465 10 F N -0.538 119.379 119.950 -0.055 0.000 2.678 10 F HA 0.262 4.789 4.527 0.000 0.000 0.291 10 F C 2.098 177.913 175.800 0.024 0.000 1.123 10 F CA 0.012 58.000 58.000 -0.019 0.000 1.395 10 F CB -0.425 38.515 39.000 -0.100 0.000 1.121 10 F HN -0.020 nan 8.300 nan 0.000 0.592 11 A N -0.881 122.053 122.820 0.190 0.000 2.123 11 A HA 0.011 4.331 4.320 0.000 0.000 0.214 11 A C 2.068 179.713 177.584 0.103 0.000 1.152 11 A CA 0.579 52.693 52.037 0.127 0.000 0.728 11 A CB -0.530 18.522 19.000 0.087 0.000 0.814 11 A HN 0.283 nan 8.150 nan 0.000 0.464 12 M N -0.989 118.672 119.600 0.102 0.000 2.556 12 M HA 0.003 4.483 4.480 0.000 0.000 0.245 12 M C 1.882 178.239 176.300 0.096 0.000 1.128 12 M CA 0.520 55.866 55.300 0.077 0.000 1.069 12 M CB 0.141 32.770 32.600 0.048 0.000 1.469 12 M HN 0.526 nan 8.290 nan 0.000 0.494 13 Q N -0.314 119.571 119.800 0.142 0.000 2.103 13 Q HA -0.037 4.303 4.340 0.000 0.000 0.193 13 Q C 1.880 177.958 176.000 0.131 0.000 0.986 13 Q CA 0.579 56.474 55.803 0.154 0.000 0.834 13 Q CB -0.233 28.633 28.738 0.214 0.000 0.915 13 Q HN 0.384 nan 8.270 nan 0.000 0.483 14 R N 1.266 121.853 120.500 0.145 0.000 2.206 14 R HA -0.287 4.053 4.340 0.000 0.000 0.240 14 R C 1.170 177.502 176.300 0.052 0.000 1.117 14 R CA 2.613 58.765 56.100 0.087 0.000 0.915 14 R CB -0.804 29.549 30.300 0.088 0.000 0.888 14 R HN 0.237 nan 8.270 nan 0.000 0.432 15 D N 0.524 120.957 120.400 0.055 0.000 2.218 15 D HA -0.094 4.546 4.640 0.000 0.000 0.204 15 D C 1.551 177.872 176.300 0.034 0.000 0.976 15 D CA 0.877 54.900 54.000 0.038 0.000 0.853 15 D CB -0.121 40.702 40.800 0.038 0.000 0.939 15 D HN 0.333 nan 8.370 nan 0.000 0.481 16 L N 0.118 121.368 121.223 0.045 0.000 2.737 16 L HA 0.197 4.537 4.340 0.000 0.000 0.236 16 L C 1.362 178.255 176.870 0.038 0.000 1.219 16 L CA 0.042 54.905 54.840 0.038 0.000 1.021 16 L CB -0.423 41.663 42.059 0.044 0.000 1.291 16 L HN 0.128 nan 8.230 nan 0.000 0.470 17 G N 0.448 109.267 108.800 0.032 0.000 2.230 17 G HA2 -0.374 3.586 3.960 0.000 0.000 0.270 17 G HA3 -0.374 3.586 3.960 0.000 0.000 0.270 17 G C 1.209 176.138 174.900 0.047 0.000 0.987 17 G CA 0.750 45.863 45.100 0.022 0.000 0.664 17 G HN 0.385 nan 8.290 nan 0.000 0.539 18 I N -1.444 119.173 120.570 0.078 0.000 2.248 18 I HA 0.068 4.238 4.170 0.000 0.000 0.248 18 I C 1.048 177.282 176.117 0.196 0.000 1.107 18 I CA 1.770 63.137 61.300 0.111 0.000 1.373 18 I CB -0.277 37.789 38.000 0.111 0.000 1.055 18 I HN 0.351 nan 8.210 nan 0.000 0.418 19 F N 1.089 121.038 119.950 -0.001 0.000 2.704 19 F HA 0.305 4.832 4.527 0.000 0.000 0.312 19 F C -2.668 173.116 175.800 -0.026 0.000 1.108 19 F CA -1.667 56.321 58.000 -0.021 0.000 1.005 19 F CB 1.238 40.215 39.000 -0.038 0.000 1.277 19 F HN -0.273 nan 8.300 nan 0.000 0.445 20 P HA 0.086 nan 4.420 nan 0.000 0.226 20 P C -0.141 177.104 177.300 -0.092 0.000 1.783 20 P CA 0.117 62.928 63.100 -0.482 0.000 0.980 20 P CB -0.543 30.802 31.700 -0.591 0.000 1.967 21 T N -0.737 114.068 114.554 0.418 0.000 2.870 21 T HA 0.113 4.463 4.350 0.000 0.000 0.300 21 T C 0.285 175.081 174.700 0.161 0.000 0.989 21 T CA -0.445 61.850 62.100 0.325 0.000 1.139 21 T CB 0.493 69.382 68.868 0.034 0.000 0.920 21 T HN 0.214 nan 8.240 nan 0.000 0.537 22 Q N 3.853 123.749 119.800 0.160 0.000 2.406 22 Q HA 0.264 4.604 4.340 0.000 0.000 0.242 22 Q C 1.028 177.165 176.000 0.228 0.000 1.036 22 Q CA -0.342 55.555 55.803 0.158 0.000 0.904 22 Q CB 1.388 30.206 28.738 0.134 0.000 1.244 22 Q HN 0.766 nan 8.270 nan 0.000 0.478 23 L N 3.388 124.729 121.223 0.197 0.000 2.012 23 L HA -0.193 4.147 4.340 0.000 0.000 0.210 23 L C -0.732 176.281 176.870 0.239 0.000 1.073 23 L CA 1.540 56.526 54.840 0.243 0.000 0.748 23 L CB -1.518 40.661 42.059 0.200 0.000 0.891 23 L HN 0.426 nan 8.230 nan 0.000 0.431 24 P HA -0.289 nan 4.420 nan 0.000 0.212 24 P C 1.509 178.879 177.300 0.117 0.000 1.174 24 P CA 1.450 64.619 63.100 0.115 0.000 0.934 24 P CB -0.176 31.576 31.700 0.087 0.000 0.791 25 Q N -1.473 118.414 119.800 0.146 0.000 2.242 25 Q HA -0.267 4.073 4.340 0.000 0.000 0.211 25 Q C 2.069 178.152 176.000 0.140 0.000 0.992 25 Q CA 1.912 57.807 55.803 0.153 0.000 0.889 25 Q CB -0.931 27.936 28.738 0.215 0.000 0.913 25 Q HN 0.269 nan 8.270 nan 0.000 0.422 26 Y N 0.841 121.172 120.300 0.051 0.000 2.070 26 Y HA -0.214 4.336 4.550 0.000 0.000 0.279 26 Y C 2.290 178.112 175.900 -0.131 0.000 1.134 26 Y CA 1.975 59.941 58.100 -0.224 0.000 1.113 26 Y CB -0.733 37.524 38.460 -0.338 0.000 0.981 26 Y HN 0.078 nan 8.280 nan 0.000 0.487 27 L N 0.267 121.377 121.223 -0.189 0.000 2.081 27 L HA -0.317 4.023 4.340 0.000 0.000 0.212 27 L C 2.627 179.377 176.870 -0.199 0.000 1.080 27 L CA 1.966 56.682 54.840 -0.206 0.000 0.754 27 L CB -0.922 41.126 42.059 -0.017 0.000 0.893 27 L HN 0.395 nan 8.230 nan 0.000 0.433 28 Q N -0.139 119.591 119.800 -0.117 0.000 2.061 28 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 28 Q C 2.189 178.117 176.000 -0.120 0.000 0.984 28 Q CA 2.353 58.110 55.803 -0.077 0.000 0.846 28 Q CB -0.027 28.701 28.738 -0.017 0.000 0.902 28 Q HN 0.404 nan 8.270 nan 0.000 0.421 29 T N 0.301 114.747 114.554 -0.180 0.000 2.821 29 T HA -0.139 4.211 4.350 0.000 0.000 0.267 29 T C 1.430 175.969 174.700 -0.268 0.000 1.046 29 T CA 1.330 63.318 62.100 -0.187 0.000 1.139 29 T CB -0.121 68.644 68.868 -0.173 0.000 0.871 29 T HN 0.281 nan 8.240 nan 0.000 0.454 30 E N 1.276 121.208 120.200 -0.447 0.000 2.097 30 E HA -0.107 4.243 4.350 0.000 0.000 0.196 30 E C 2.112 178.601 176.600 -0.185 0.000 1.000 30 E CA 1.463 57.637 56.400 -0.377 0.000 0.804 30 E CB -0.041 29.417 29.700 -0.402 0.000 0.740 30 E HN 0.375 nan 8.360 nan 0.000 0.454 31 K N -0.201 120.109 120.400 -0.150 0.000 1.964 31 K HA -0.116 4.204 4.320 0.000 0.000 0.218 31 K C 2.248 178.808 176.600 -0.067 0.000 1.043 31 K CA 1.321 57.556 56.287 -0.086 0.000 0.966 31 K CB -0.661 31.799 32.500 -0.067 0.000 0.739 31 K HN 0.174 nan 8.250 nan 0.000 0.443 32 L N 0.800 121.986 121.223 -0.060 0.000 2.198 32 L HA -0.354 3.986 4.340 0.000 0.000 0.218 32 L C 2.131 178.980 176.870 -0.036 0.000 1.084 32 L CA 1.744 56.560 54.840 -0.040 0.000 0.779 32 L CB -0.319 41.720 42.059 -0.033 0.000 0.890 32 L HN 0.357 nan 8.230 nan 0.000 0.439 33 A N -0.273 122.516 122.820 -0.053 0.000 1.828 33 A HA -0.263 4.057 4.320 0.000 0.000 0.215 33 A C 2.298 179.869 177.584 -0.022 0.000 1.203 33 A CA 1.865 53.880 52.037 -0.038 0.000 0.614 33 A CB -0.764 18.203 19.000 -0.056 0.000 0.844 33 A HN 0.465 nan 8.150 nan 0.000 0.445 34 R N -1.206 119.275 120.500 -0.031 0.000 2.134 34 R HA -0.168 4.172 4.340 0.000 0.000 0.248 34 R C 2.379 178.668 176.300 -0.018 0.000 1.143 34 R CA 2.256 58.343 56.100 -0.022 0.000 0.957 34 R CB -0.828 29.454 30.300 -0.030 0.000 0.867 34 R HN 0.614 nan 8.270 nan 0.000 0.441 35 T N 0.618 115.159 114.554 -0.021 0.000 2.746 35 T HA -0.117 4.233 4.350 0.000 0.000 0.267 35 T C 1.478 176.170 174.700 -0.014 0.000 1.039 35 T CA 1.063 63.153 62.100 -0.018 0.000 1.142 35 T CB -0.024 68.832 68.868 -0.018 0.000 0.866 35 T HN 0.292 nan 8.240 nan 0.000 0.444 36 Q N 0.078 119.873 119.800 -0.008 0.000 2.320 36 Q HA 0.349 4.689 4.340 0.000 0.000 0.201 36 Q C 2.262 178.267 176.000 0.008 0.000 0.910 36 Q CA 0.057 55.861 55.803 0.001 0.000 0.946 36 Q CB 0.010 28.756 28.738 0.013 0.000 1.062 36 Q HN 0.514 nan 8.270 nan 0.000 0.503 37 A N 1.682 124.502 122.820 0.000 0.000 1.837 37 A HA -0.201 4.120 4.320 0.000 0.000 0.216 37 A C 2.270 179.833 177.584 -0.035 0.000 1.210 37 A CA 2.095 54.131 52.037 -0.002 0.000 0.632 37 A CB -0.926 18.071 19.000 -0.005 0.000 0.843 37 A HN 0.397 nan 8.150 nan 0.000 0.448 38 A N -0.485 122.308 122.820 -0.046 0.000 1.841 38 A HA 0.073 4.393 4.320 0.000 0.000 0.216 38 A C 2.609 180.150 177.584 -0.073 0.000 1.199 38 A CA 3.055 55.050 52.037 -0.070 0.000 0.621 38 A CB -1.479 17.489 19.000 -0.054 0.000 0.835 38 A HN 1.476 nan 8.150 nan 0.000 0.445 39 A N -0.368 122.422 122.820 -0.051 0.000 1.929 39 A HA -0.273 4.047 4.320 0.000 0.000 0.221 39 A C 2.156 179.702 177.584 -0.064 0.000 1.211 39 A CA 2.143 54.147 52.037 -0.055 0.000 0.657 39 A CB -0.829 18.149 19.000 -0.037 0.000 0.827 39 A HN 0.549 nan 8.150 nan 0.000 0.462 40 I N -0.219 120.348 120.570 -0.004 0.000 2.099 40 I HA -0.285 3.886 4.170 0.000 0.000 0.239 40 I C 2.621 178.774 176.117 0.061 0.000 1.066 40 I CA 1.914 63.287 61.300 0.121 0.000 1.324 40 I CB -0.427 37.727 38.000 0.256 0.000 1.037 40 I HN 0.447 nan 8.210 nan 0.000 0.401 41 E N 0.761 120.868 120.200 -0.155 0.000 2.065 41 E HA -0.304 4.046 4.350 0.000 0.000 0.201 41 E C 2.247 178.715 176.600 -0.219 0.000 1.016 41 E CA 1.496 57.623 56.400 -0.455 0.000 0.818 41 E CB -0.526 28.890 29.700 -0.474 0.000 0.749 41 E HN 0.559 nan 8.360 nan 0.000 0.453 42 R N 0.796 121.199 120.500 -0.162 0.000 2.091 42 R HA -0.174 4.166 4.340 0.000 0.000 0.238 42 R C 2.444 178.648 176.300 -0.159 0.000 1.136 42 R CA 1.576 57.599 56.100 -0.129 0.000 0.959 42 R CB -0.474 29.762 30.300 -0.107 0.000 0.856 42 R HN 0.348 nan 8.270 nan 0.000 0.437 43 E N 0.776 120.815 120.200 -0.268 0.000 2.012 43 E HA -0.190 4.160 4.350 0.000 0.000 0.197 43 E C 1.708 178.051 176.600 -0.429 0.000 1.007 43 E CA 1.540 57.670 56.400 -0.450 0.000 0.816 43 E CB -0.160 29.064 29.700 -0.795 0.000 0.762 43 E HN 0.245 nan 8.360 nan 0.000 0.451 44 F N 0.707 120.706 119.950 0.081 0.000 2.234 44 F HA 0.122 4.649 4.527 0.000 0.000 0.299 44 F C 1.962 177.838 175.800 0.127 0.000 1.087 44 F CA 0.913 58.998 58.000 0.142 0.000 1.340 44 F CB -1.161 38.008 39.000 0.282 0.000 1.031 44 F HN 0.363 nan 8.300 nan 0.000 0.500 45 G N 0.855 109.752 108.800 0.161 0.000 2.651 45 G HA2 -0.400 3.560 3.960 0.000 0.000 0.315 45 G HA3 -0.400 3.560 3.960 0.000 0.000 0.315 45 G C 1.489 176.500 174.900 0.186 0.000 1.258 45 G CA 1.299 46.459 45.100 0.100 0.000 1.002 45 G HN 0.675 nan 8.290 nan 0.000 0.551 46 A N -1.407 121.495 122.820 0.136 0.000 1.917 46 A HA -0.146 4.174 4.320 0.000 0.000 0.219 46 A C 2.387 180.087 177.584 0.194 0.000 1.182 46 A CA 2.882 55.005 52.037 0.144 0.000 0.633 46 A CB -0.540 18.518 19.000 0.097 0.000 0.819 46 A HN 0.733 nan 8.150 nan 0.000 0.448 47 Q N -1.369 118.557 119.800 0.209 0.000 2.167 47 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 47 Q C 0.789 176.945 176.000 0.260 0.000 0.970 47 Q CA 0.136 56.064 55.803 0.210 0.000 0.855 47 Q CB -0.692 28.164 28.738 0.197 0.000 0.911 47 Q HN 0.653 nan 8.270 nan 0.000 0.438 48 F N 1.429 121.496 119.950 0.195 0.000 2.547 48 F HA -0.123 4.404 4.527 0.000 0.000 0.386 48 F C 0.884 176.746 175.800 0.104 0.000 1.031 48 F CA 0.809 58.914 58.000 0.175 0.000 1.255 48 F CB 0.592 39.722 39.000 0.217 0.000 0.947 48 F HN 0.014 nan 8.300 nan 0.000 0.574 49 A N 4.133 126.569 122.820 -0.639 0.000 2.508 49 A HA 0.663 4.983 4.320 0.000 0.000 0.250 49 A C 0.669 177.957 177.584 -0.493 0.000 1.208 49 A CA 0.462 52.258 52.037 -0.403 0.000 0.960 49 A CB -0.500 18.411 19.000 -0.148 0.000 1.099 49 A HN 1.920 nan 8.150 nan 0.000 0.542 50 G N -1.617 106.489 108.800 -1.157 0.000 2.340 50 G HA2 0.405 4.365 3.960 0.000 0.000 0.527 50 G HA3 0.405 4.365 3.960 0.000 0.000 0.527 50 G C -0.918 173.849 174.900 -0.221 0.000 1.381 50 G CA 0.001 44.846 45.100 -0.425 0.000 1.001 50 G HN 0.756 nan 8.290 nan 0.000 0.626 51 S N -0.690 115.103 115.700 0.154 0.000 2.541 51 S HA 0.894 5.365 4.470 0.000 0.000 0.271 51 S C -1.402 173.316 174.600 0.196 0.000 1.133 51 S CA -0.045 58.072 58.200 -0.138 0.000 0.876 51 S CB 1.383 64.566 63.200 -0.027 0.000 1.105 51 S HN 1.557 nan 8.310 nan 0.000 0.470 52 W N 1.238 122.558 121.300 0.034 0.000 3.146 52 W HA 0.739 5.399 4.660 -0.000 0.000 0.319 52 W C -2.067 174.503 176.519 0.085 0.000 1.258 52 W CA -0.993 56.386 57.345 0.057 0.000 1.189 52 W CB 0.090 29.577 29.460 0.045 0.000 1.412 52 W HN 0.413 nan 8.180 nan 0.000 0.567 53 I N 2.952 123.676 120.570 0.257 0.000 2.312 53 I HA 0.185 4.355 4.170 0.000 0.000 0.291 53 I C 0.349 176.711 176.117 0.409 0.000 1.031 53 I CA -0.167 61.284 61.300 0.251 0.000 1.293 53 I CB 0.667 38.834 38.000 0.278 0.000 1.403 53 I HN 0.445 nan 8.210 nan 0.000 0.484 54 E N 5.883 126.288 120.200 0.340 0.000 2.302 54 E HA 0.536 4.886 4.350 0.000 0.000 0.255 54 E C -0.414 176.369 176.600 0.304 0.000 1.099 54 E CA -1.030 55.574 56.400 0.340 0.000 0.929 54 E CB 1.181 31.032 29.700 0.251 0.000 1.203 54 E HN 0.417 nan 8.360 nan 0.000 0.459 55 R N 1.371 121.936 120.500 0.108 0.000 2.343 55 R HA 0.304 4.644 4.340 0.000 0.000 0.320 55 R C -0.366 175.871 176.300 -0.104 0.000 0.956 55 R CA -0.729 55.275 56.100 -0.160 0.000 0.836 55 R CB 0.960 31.062 30.300 -0.331 0.000 1.151 55 R HN 0.375 nan 8.270 nan 0.000 0.450 56 N N 1.393 120.028 118.700 -0.108 0.000 2.424 56 N HA -0.052 4.688 4.740 0.000 0.000 0.257 56 N C 1.068 176.525 175.510 -0.087 0.000 1.250 56 N CA 0.074 53.088 53.050 -0.060 0.000 0.946 56 N CB 0.928 39.395 38.487 -0.033 0.000 1.175 56 N HN 0.579 nan 8.380 nan 0.000 0.477 57 E N 0.014 120.184 120.200 -0.051 0.000 2.136 57 E HA -0.245 4.105 4.350 0.000 0.000 0.208 57 E C -0.053 176.516 176.600 -0.052 0.000 1.035 57 E CA 1.726 58.099 56.400 -0.046 0.000 0.838 57 E CB 0.022 29.710 29.700 -0.021 0.000 0.748 57 E HN 0.619 nan 8.360 nan 0.000 0.459 58 D N -1.634 118.740 120.400 -0.043 0.000 3.168 58 D HA 0.072 4.712 4.640 0.000 0.000 0.255 58 D C 0.930 177.213 176.300 -0.028 0.000 1.314 58 D CA 0.509 54.503 54.000 -0.010 0.000 0.900 58 D CB 0.176 40.981 40.800 0.009 0.000 1.072 58 D HN 0.371 nan 8.370 nan 0.000 0.487 59 G N 1.142 109.843 108.800 -0.164 0.000 2.284 59 G HA2 -0.395 3.565 3.960 0.000 0.000 0.268 59 G HA3 -0.395 3.565 3.960 0.000 0.000 0.268 59 G C 0.565 175.180 174.900 -0.475 0.000 0.980 59 G CA 0.911 45.786 45.100 -0.375 0.000 0.631 59 G HN 0.852 nan 8.290 nan 0.000 0.548 60 S N -0.177 115.361 115.700 -0.269 0.000 2.584 60 S HA 0.612 5.082 4.470 0.000 0.000 0.270 60 S C 0.070 174.491 174.600 -0.298 0.000 1.346 60 S CA -0.398 57.677 58.200 -0.208 0.000 1.018 60 S CB 0.620 63.794 63.200 -0.044 0.000 0.899 60 S HN 0.451 nan 8.310 nan 0.000 0.542 61 F N 1.641 121.608 119.950 0.028 0.000 2.399 61 F HA 0.562 5.089 4.527 0.000 0.000 0.334 61 F C 0.629 176.454 175.800 0.043 0.000 1.097 61 F CA -0.621 57.416 58.000 0.062 0.000 1.076 61 F CB 1.700 40.795 39.000 0.158 0.000 1.162 61 F HN 0.755 nan 8.300 nan 0.000 0.495 62 K N 2.030 122.580 120.400 0.251 0.000 2.385 62 K HA 0.778 5.098 4.320 0.000 0.000 0.248 62 K C -1.936 174.716 176.600 0.087 0.000 0.955 62 K CA -1.069 55.292 56.287 0.122 0.000 0.816 62 K CB 2.314 34.853 32.500 0.065 0.000 1.250 62 K HN 0.574 nan 8.250 nan 0.000 0.434 63 L N 2.498 123.724 121.223 0.006 0.000 2.265 63 L HA 0.396 4.736 4.340 0.000 0.000 0.289 63 L C -1.446 175.313 176.870 -0.186 0.000 1.033 63 L CA -0.485 54.313 54.840 -0.069 0.000 0.814 63 L CB 1.561 43.586 42.059 -0.056 0.000 1.203 63 L HN 0.566 nan 8.230 nan 0.000 0.423 64 V N 4.920 124.592 119.914 -0.404 0.000 2.398 64 V HA 0.766 4.886 4.120 0.000 0.000 0.286 64 V C 0.236 175.784 176.094 -0.909 0.000 1.026 64 V CA -0.428 61.482 62.300 -0.650 0.000 0.868 64 V CB 1.152 32.502 31.823 -0.789 0.000 0.982 64 V HN 0.885 nan 8.190 nan 0.000 0.443 65 A N 4.162 126.614 122.820 -0.613 0.000 2.285 65 A HA 0.890 5.211 4.320 0.000 0.000 0.310 65 A C 0.189 177.360 177.584 -0.688 0.000 1.266 65 A CA -0.196 51.499 52.037 -0.570 0.000 0.832 65 A CB 0.953 19.793 19.000 -0.267 0.000 1.163 65 A HN 1.174 nan 8.150 nan 0.000 0.499 66 A N 1.687 124.089 122.820 -0.696 0.000 2.246 66 A HA 0.928 5.248 4.320 0.000 0.000 0.291 66 A C 0.416 177.648 177.584 -0.587 0.000 1.103 66 A CA 0.156 51.917 52.037 -0.460 0.000 0.844 66 A CB 0.760 19.728 19.000 -0.053 0.000 1.136 66 A HN 2.003 nan 8.150 nan 0.000 0.500 67 T N -2.094 112.262 114.554 -0.331 0.000 3.579 67 T HA 0.321 4.671 4.350 0.000 0.000 0.360 67 T C 0.241 174.922 174.700 -0.031 0.000 1.285 67 T CA 0.328 62.317 62.100 -0.185 0.000 1.127 67 T CB 0.693 69.487 68.868 -0.124 0.000 1.244 67 T HN 1.681 nan 8.240 nan 0.000 0.476 68 S N 2.911 118.631 115.700 0.032 0.000 2.720 68 S HA 0.258 4.728 4.470 0.000 0.000 0.222 68 S C 1.522 176.172 174.600 0.083 0.000 0.958 68 S CA 0.785 59.023 58.200 0.064 0.000 0.943 68 S CB -0.776 62.487 63.200 0.104 0.000 0.779 68 S HN 1.047 nan 8.310 nan 0.000 0.526 69 G N 1.224 110.084 108.800 0.101 0.000 2.830 69 G HA2 0.473 4.433 3.960 0.000 0.000 0.172 69 G HA3 0.473 4.433 3.960 0.000 0.000 0.172 69 G C 0.655 175.606 174.900 0.086 0.000 1.782 69 G CA 0.482 45.652 45.100 0.116 0.000 0.900 69 G HN 1.389 nan 8.290 nan 0.000 0.389 70 A N -1.667 121.208 122.820 0.092 0.000 2.389 70 A HA 0.196 4.517 4.320 0.000 0.000 0.220 70 A C 0.583 178.211 177.584 0.074 0.000 2.863 70 A CA -0.238 51.840 52.037 0.068 0.000 1.586 70 A CB -0.232 18.801 19.000 0.055 0.000 0.250 70 A HN 0.425 nan 8.150 nan 0.000 0.567 71 R N 1.452 122.016 120.500 0.107 0.000 2.429 71 R HA 0.214 4.554 4.340 0.000 0.000 0.302 71 R C 0.795 177.156 176.300 0.102 0.000 1.268 71 R CA -0.118 56.046 56.100 0.107 0.000 1.090 71 R CB 0.424 30.810 30.300 0.143 0.000 1.102 71 R HN 0.344 nan 8.270 nan 0.000 0.522 72 K N 0.745 121.185 120.400 0.066 0.000 2.362 72 K HA -0.126 4.194 4.320 0.000 0.000 0.202 72 K C 0.468 177.104 176.600 0.060 0.000 1.045 72 K CA 1.109 57.427 56.287 0.051 0.000 0.936 72 K CB -0.110 32.411 32.500 0.036 0.000 0.747 72 K HN 0.539 nan 8.250 nan 0.000 0.467 73 S N -1.016 114.728 115.700 0.073 0.000 2.671 73 S HA 0.626 5.097 4.470 0.000 0.000 0.299 73 S C -0.936 173.725 174.600 0.102 0.000 1.116 73 S CA -0.278 57.966 58.200 0.073 0.000 0.912 73 S CB 2.131 65.358 63.200 0.046 0.000 1.130 73 S HN 0.356 nan 8.310 nan 0.000 0.501 74 S N 0.126 115.879 115.700 0.089 0.000 2.548 74 S HA 0.408 4.878 4.470 0.000 0.000 0.278 74 S C 0.042 174.667 174.600 0.042 0.000 1.150 74 S CA 0.079 58.323 58.200 0.073 0.000 0.907 74 S CB 1.151 64.448 63.200 0.161 0.000 1.108 74 S HN 1.515 nan 8.310 nan 0.000 0.459 75 T N 3.006 117.565 114.554 0.009 0.000 3.380 75 T HA 0.334 4.684 4.350 0.000 0.000 0.250 75 T C 0.412 175.115 174.700 0.005 0.000 1.082 75 T CA -0.088 62.015 62.100 0.006 0.000 0.968 75 T CB -0.946 67.918 68.868 -0.006 0.000 1.027 75 T HN 0.476 nan 8.240 nan 0.000 0.575 76 L N 1.486 122.720 121.223 0.018 0.000 2.395 76 L HA 0.595 4.935 4.340 0.000 0.000 0.269 76 L C 1.189 178.072 176.870 0.022 0.000 1.133 76 L CA -0.747 54.104 54.840 0.018 0.000 0.812 76 L CB 0.738 42.820 42.059 0.038 0.000 1.125 76 L HN 0.335 nan 8.230 nan 0.000 0.452 77 G N 0.293 109.101 108.800 0.013 0.000 2.370 77 G HA2 0.427 4.388 3.960 0.000 0.000 0.272 77 G HA3 0.427 4.388 3.960 0.000 0.000 0.272 77 G C 0.809 175.715 174.900 0.011 0.000 1.208 77 G CA 0.314 45.421 45.100 0.010 0.000 0.856 77 G HN 1.006 nan 8.290 nan 0.000 0.500 78 G N 0.163 108.970 108.800 0.011 0.000 2.179 78 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 78 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 78 G C 0.194 175.097 174.900 0.005 0.000 0.977 78 G CA 0.422 45.527 45.100 0.008 0.000 0.641 78 G HN 1.329 nan 8.290 nan 0.000 0.533 79 V N 0.566 120.488 119.914 0.013 0.000 2.495 79 V HA 0.622 4.742 4.120 0.000 0.000 0.298 79 V C 0.176 176.270 176.094 -0.001 0.000 1.031 79 V CA -0.842 61.461 62.300 0.005 0.000 0.871 79 V CB 1.954 33.805 31.823 0.047 0.000 0.988 79 V HN 0.365 nan 8.190 nan 0.000 0.432 80 E N 3.201 123.373 120.200 -0.047 0.000 2.156 80 E HA 0.505 4.855 4.350 0.000 0.000 0.279 80 E C -1.244 175.298 176.600 -0.098 0.000 0.965 80 E CA -0.550 55.819 56.400 -0.051 0.000 0.789 80 E CB 1.897 31.564 29.700 -0.056 0.000 1.098 80 E HN 0.521 nan 8.360 nan 0.000 0.397 81 V N 4.758 124.638 119.914 -0.056 0.000 2.461 81 V HA 0.237 4.357 4.120 0.000 0.000 0.275 81 V C 0.287 176.318 176.094 -0.104 0.000 1.047 81 V CA -0.339 61.900 62.300 -0.101 0.000 0.955 81 V CB 0.993 32.819 31.823 0.005 0.000 0.988 81 V HN 0.560 nan 8.190 nan 0.000 0.471 82 R N 4.460 124.861 120.500 -0.165 0.000 2.505 82 R HA 0.270 4.611 4.340 0.000 0.000 0.284 82 R C 0.083 176.348 176.300 -0.059 0.000 1.324 82 R CA -0.228 55.829 56.100 -0.071 0.000 1.432 82 R CB -0.233 30.059 30.300 -0.014 0.000 1.107 82 R HN 0.765 nan 8.270 nan 0.000 0.587 83 N N 3.539 122.215 118.700 -0.039 0.000 2.381 83 N HA -0.065 4.675 4.740 0.000 0.000 0.288 83 N C 0.530 176.033 175.510 -0.011 0.000 1.346 83 N CA 0.432 53.469 53.050 -0.022 0.000 0.970 83 N CB 0.473 38.962 38.487 0.004 0.000 1.351 83 N HN 0.352 nan 8.380 nan 0.000 0.488 84 V N 1.372 121.277 119.914 -0.015 0.000 3.488 84 V HA 0.413 4.533 4.120 0.000 0.000 0.291 84 V C 1.624 177.694 176.094 -0.039 0.000 1.163 84 V CA -0.544 61.743 62.300 -0.023 0.000 0.971 84 V CB 1.383 33.200 31.823 -0.010 0.000 1.245 84 V HN 0.453 nan 8.190 nan 0.000 0.456 85 R N -0.864 119.572 120.500 -0.107 0.000 2.064 85 R HA 0.208 4.549 4.340 0.000 0.000 0.221 85 R C -0.018 176.282 176.300 0.000 0.000 1.136 85 R CA 0.886 56.888 56.100 -0.163 0.000 0.980 85 R CB -0.296 29.740 30.300 -0.440 0.000 0.876 85 R HN 0.713 nan 8.270 nan 0.000 0.437 86 Y N 0.804 121.105 120.300 0.001 0.000 2.387 86 Y HA 0.365 4.915 4.550 0.000 0.000 0.336 86 Y C 0.139 176.043 175.900 0.005 0.000 1.067 86 Y CA -2.094 56.010 58.100 0.006 0.000 1.114 86 Y CB 1.557 40.019 38.460 0.003 0.000 1.208 86 Y HN 0.167 nan 8.280 nan 0.000 0.458 87 S N 1.882 117.699 115.700 0.195 0.000 2.584 87 S HA 0.068 4.538 4.470 0.000 0.000 0.270 87 S C 1.035 175.699 174.600 0.107 0.000 1.346 87 S CA -0.656 57.616 58.200 0.120 0.000 1.018 87 S CB 0.686 63.956 63.200 0.118 0.000 0.899 87 S HN 0.691 nan 8.310 nan 0.000 0.542 88 L N 0.824 122.098 121.223 0.085 0.000 2.349 88 L HA 0.031 4.371 4.340 0.000 0.000 0.220 88 L C 2.131 179.076 176.870 0.125 0.000 1.130 88 L CA 1.782 56.682 54.840 0.100 0.000 0.791 88 L CB -0.980 41.163 42.059 0.139 0.000 0.918 88 L HN 0.930 nan 8.230 nan 0.000 0.444 89 K N -0.609 119.864 120.400 0.121 0.000 1.974 89 K HA -0.120 4.200 4.320 0.000 0.000 0.211 89 K C 1.964 178.598 176.600 0.057 0.000 1.039 89 K CA 1.559 57.902 56.287 0.094 0.000 0.947 89 K CB -0.328 32.224 32.500 0.087 0.000 0.735 89 K HN 0.345 nan 8.250 nan 0.000 0.441 90 Q N 0.283 120.100 119.800 0.029 0.000 2.340 90 Q HA -0.235 4.105 4.340 0.000 0.000 0.215 90 Q C 1.861 177.839 176.000 -0.037 0.000 0.998 90 Q CA 1.704 57.481 55.803 -0.042 0.000 0.921 90 Q CB -0.353 28.315 28.738 -0.118 0.000 0.926 90 Q HN 0.385 nan 8.270 nan 0.000 0.426 91 L N -0.547 120.698 121.223 0.036 0.000 2.202 91 L HA -0.078 4.262 4.340 0.000 0.000 0.205 91 L C 2.307 179.217 176.870 0.067 0.000 1.083 91 L CA 0.443 55.318 54.840 0.059 0.000 0.790 91 L CB -0.476 41.642 42.059 0.099 0.000 0.942 91 L HN 0.163 nan 8.230 nan 0.000 0.452 92 Q N 0.187 120.032 119.800 0.075 0.000 2.167 92 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 92 Q C 2.470 178.509 176.000 0.065 0.000 0.970 92 Q CA 1.786 57.640 55.803 0.085 0.000 0.855 92 Q CB -0.308 28.482 28.738 0.088 0.000 0.911 92 Q HN 0.498 nan 8.270 nan 0.000 0.438 93 S N 0.654 116.375 115.700 0.036 0.000 2.344 93 S HA -0.127 4.343 4.470 0.000 0.000 0.217 93 S C 2.057 176.661 174.600 0.007 0.000 1.033 93 S CA 1.543 59.752 58.200 0.015 0.000 1.017 93 S CB -0.330 62.863 63.200 -0.012 0.000 0.941 93 S HN 0.347 nan 8.310 nan 0.000 0.430 94 A N 0.917 123.729 122.820 -0.014 0.000 2.139 94 A HA -0.077 4.243 4.320 0.000 0.000 0.221 94 A C 2.154 179.743 177.584 0.008 0.000 1.159 94 A CA 1.995 54.014 52.037 -0.030 0.000 0.662 94 A CB -0.788 18.185 19.000 -0.045 0.000 0.796 94 A HN 0.705 nan 8.150 nan 0.000 0.463 95 M N -1.019 118.621 119.600 0.067 0.000 2.558 95 M HA 0.117 4.597 4.480 0.000 0.000 0.255 95 M C 1.298 177.710 176.300 0.187 0.000 1.113 95 M CA 1.409 56.804 55.300 0.159 0.000 1.097 95 M CB -0.156 32.549 32.600 0.175 0.000 1.426 95 M HN 0.440 nan 8.290 nan 0.000 0.488 96 E N -0.870 119.391 120.200 0.101 0.000 2.132 96 E HA -0.023 4.327 4.350 0.000 0.000 0.193 96 E C 1.806 178.428 176.600 0.036 0.000 0.951 96 E CA 0.451 56.913 56.400 0.103 0.000 0.843 96 E CB -0.035 29.705 29.700 0.067 0.000 0.807 96 E HN 0.502 nan 8.360 nan 0.000 0.467 97 Q N 0.289 120.075 119.800 -0.024 0.000 2.268 97 Q HA -0.261 4.079 4.340 0.000 0.000 0.213 97 Q C 1.976 177.873 176.000 -0.171 0.000 0.995 97 Q CA 1.231 56.980 55.803 -0.090 0.000 0.901 97 Q CB -0.197 28.473 28.738 -0.112 0.000 0.921 97 Q HN 0.248 nan 8.270 nan 0.000 0.421 98 L N 0.215 121.326 121.223 -0.187 0.000 2.121 98 L HA -0.086 4.254 4.340 0.000 0.000 0.200 98 L C 1.966 178.779 176.870 -0.095 0.000 1.077 98 L CA 1.124 55.712 54.840 -0.420 0.000 0.766 98 L CB -0.237 41.503 42.059 -0.532 0.000 0.931 98 L HN 0.007 nan 8.230 nan 0.000 0.452 99 D N -0.292 120.263 120.400 0.259 0.000 2.271 99 D HA -0.169 4.471 4.640 0.000 0.000 0.207 99 D C 1.757 178.198 176.300 0.234 0.000 0.983 99 D CA 1.220 55.495 54.000 0.458 0.000 0.878 99 D CB 0.257 41.273 40.800 0.361 0.000 0.920 99 D HN 0.391 nan 8.370 nan 0.000 0.479 100 A N 0.211 123.088 122.820 0.095 0.000 1.974 100 A HA 0.224 4.544 4.320 0.000 0.000 0.219 100 A C 2.263 179.859 177.584 0.020 0.000 1.479 100 A CA 1.074 53.139 52.037 0.047 0.000 0.615 100 A CB -1.111 17.891 19.000 0.003 0.000 1.130 100 A HN 0.202 nan 8.150 nan 0.000 0.497 101 G N 0.013 108.775 108.800 -0.064 0.000 2.601 101 G HA2 0.216 4.176 3.960 0.000 0.000 0.214 101 G HA3 0.216 4.176 3.960 0.000 0.000 0.214 101 G C 0.731 175.608 174.900 -0.038 0.000 1.132 101 G CA 1.045 46.092 45.100 -0.089 0.000 0.761 101 G HN 0.878 nan 8.290 nan 0.000 0.550 116 V N 2.640 122.508 119.914 -0.076 0.000 2.327 116 V HA 0.174 4.294 4.120 0.000 0.000 0.272 116 V C 1.336 177.420 176.094 -0.015 0.000 1.019 116 V CA -0.298 61.938 62.300 -0.108 0.000 0.814 116 V CB 1.038 32.643 31.823 -0.363 0.000 1.040 116 V HN 0.733 nan 8.190 nan 0.000 0.440 117 Q N 2.378 122.183 119.800 0.009 0.000 2.156 117 Q HA -0.166 4.175 4.340 0.000 0.000 0.211 117 Q C 0.799 176.821 176.000 0.037 0.000 0.995 117 Q CA 1.815 57.632 55.803 0.023 0.000 0.877 117 Q CB 0.069 28.827 28.738 0.033 0.000 0.920 117 Q HN 0.933 nan 8.270 nan 0.000 0.416 118 S N -2.844 112.929 115.700 0.123 0.000 2.614 118 S HA 0.336 4.806 4.470 0.000 0.000 0.271 118 S C -2.070 172.793 174.600 0.438 0.000 1.053 118 S CA -0.857 57.409 58.200 0.110 0.000 0.969 118 S CB -0.228 62.934 63.200 -0.062 0.000 1.218 118 S HN 0.470 nan 8.310 nan 0.000 0.470 119 W N -0.682 120.631 121.300 0.020 0.000 3.075 119 W HA 0.883 5.543 4.660 -0.000 0.000 0.334 119 W C -1.701 174.875 176.519 0.095 0.000 1.243 119 W CA -1.153 56.171 57.345 -0.035 0.000 1.170 119 W CB 0.679 30.168 29.460 0.047 0.000 1.452 119 W HN 1.221 nan 8.180 nan 0.000 0.572 120 Y N -1.260 119.160 120.300 0.201 0.000 2.522 120 Y HA 0.560 5.110 4.550 0.000 0.000 0.326 120 Y C -0.878 175.080 175.900 0.096 0.000 1.198 120 Y CA -2.129 56.018 58.100 0.078 0.000 1.112 120 Y CB -0.208 38.257 38.460 0.009 0.000 1.342 120 Y HN 0.505 nan 8.280 nan 0.000 0.460 121 V N 1.671 121.763 119.914 0.297 0.000 3.432 121 V HA 0.250 4.370 4.120 0.000 0.000 0.304 121 V C -0.303 175.982 176.094 0.318 0.000 1.107 121 V CA 0.567 62.993 62.300 0.209 0.000 1.153 121 V CB 1.085 33.002 31.823 0.157 0.000 1.072 121 V HN 0.870 nan 8.190 nan 0.000 0.485 122 D N 1.140 121.644 120.400 0.174 0.000 2.337 122 D HA 0.305 4.945 4.640 0.000 0.000 0.238 122 D C -1.700 174.568 176.300 -0.054 0.000 1.331 122 D CA -1.256 52.823 54.000 0.131 0.000 0.967 122 D CB 1.678 42.599 40.800 0.202 0.000 1.382 122 D HN 0.206 nan 8.370 nan 0.000 0.549 123 P HA -0.164 nan 4.420 nan 0.000 0.219 123 P C 1.410 178.267 177.300 -0.738 0.000 1.146 123 P CA 0.643 63.608 63.100 -0.225 0.000 0.808 123 P CB 0.517 32.216 31.700 -0.002 0.000 0.779 124 R N 0.652 120.633 120.500 -0.865 0.000 2.066 124 R HA -0.062 4.278 4.340 0.000 0.000 0.232 124 R C 2.471 178.425 176.300 -0.577 0.000 1.131 124 R CA 2.141 57.549 56.100 -1.153 0.000 0.955 124 R CB -0.454 29.379 30.300 -0.778 0.000 0.851 124 R HN 0.266 nan 8.270 nan 0.000 0.432 125 S N -0.520 114.986 115.700 -0.323 0.000 2.575 125 S HA 0.008 4.478 4.470 0.000 0.000 0.215 125 S C 0.269 174.783 174.600 -0.143 0.000 0.966 125 S CA -0.018 58.070 58.200 -0.187 0.000 0.911 125 S CB -0.243 62.888 63.200 -0.115 0.000 0.780 125 S HN 0.504 nan 8.310 nan 0.000 0.514 126 N N 0.658 119.266 118.700 -0.153 0.000 2.708 126 N HA -0.195 4.545 4.740 0.000 0.000 0.255 126 N C -0.412 175.083 175.510 -0.025 0.000 1.046 126 N CA 0.340 53.341 53.050 -0.082 0.000 0.715 126 N CB -1.355 37.068 38.487 -0.106 0.000 0.895 126 N HN 0.825 nan 8.380 nan 0.000 0.545 127 A N -0.096 122.725 122.820 0.002 0.000 2.605 127 A HA 0.545 4.865 4.320 0.000 0.000 0.294 127 A C -0.241 177.363 177.584 0.033 0.000 1.062 127 A CA -0.466 51.593 52.037 0.037 0.000 0.682 127 A CB 1.558 20.557 19.000 -0.002 0.000 1.278 127 A HN 0.113 nan 8.150 nan 0.000 0.410 128 V N 0.370 120.313 119.914 0.049 0.000 3.051 128 V HA 0.407 4.527 4.120 0.000 0.000 0.306 128 V C -0.096 175.973 176.094 -0.041 0.000 1.083 128 V CA 0.065 62.392 62.300 0.045 0.000 1.104 128 V CB 1.573 33.438 31.823 0.070 0.000 1.027 128 V HN 0.783 nan 8.190 nan 0.000 0.483 129 V N 4.354 124.173 119.914 -0.159 0.000 2.439 129 V HA 0.228 4.348 4.120 0.000 0.000 0.277 129 V C -0.215 175.715 176.094 -0.274 0.000 1.008 129 V CA -0.431 61.688 62.300 -0.301 0.000 0.846 129 V CB 1.801 33.270 31.823 -0.589 0.000 1.031 129 V HN 0.613 nan 8.190 nan 0.000 0.441 130 V N 4.755 124.638 119.914 -0.052 0.000 2.673 130 V HA 0.157 4.277 4.120 0.000 0.000 0.303 130 V C 0.355 176.433 176.094 -0.027 0.000 1.046 130 V CA 0.067 62.401 62.300 0.055 0.000 1.126 130 V CB 1.262 33.136 31.823 0.084 0.000 0.934 130 V HN 0.847 nan 8.190 nan 0.000 0.487 131 K N 5.109 125.522 120.400 0.021 0.000 2.527 131 K HA 0.530 4.850 4.320 0.000 0.000 0.240 131 K C -0.694 175.923 176.600 0.029 0.000 0.989 131 K CA -0.573 55.725 56.287 0.018 0.000 0.985 131 K CB 1.339 33.883 32.500 0.073 0.000 1.221 131 K HN 0.596 nan 8.250 nan 0.000 0.458 132 V N -0.130 119.788 119.914 0.006 0.000 3.134 132 V HA 0.487 4.607 4.120 0.000 0.000 0.313 132 V C 0.213 176.308 176.094 0.002 0.000 1.069 132 V CA -0.658 61.638 62.300 -0.006 0.000 1.048 132 V CB 1.382 33.195 31.823 -0.016 0.000 1.119 132 V HN 0.708 nan 8.190 nan 0.000 0.461 133 D N 0.232 120.630 120.400 -0.003 0.000 2.433 133 D HA 0.196 4.836 4.640 0.000 0.000 0.255 133 D C -0.629 175.671 176.300 0.001 0.000 1.226 133 D CA -0.135 53.866 54.000 0.001 0.000 1.015 133 D CB 1.326 42.125 40.800 -0.002 0.000 1.091 133 D HN 0.867 nan 8.370 nan 0.000 0.527 134 D N -1.619 118.782 120.400 0.001 0.000 2.383 134 D HA 0.401 5.041 4.640 0.000 0.000 0.252 134 D C 0.952 177.252 176.300 -0.000 0.000 1.166 134 D CA 1.384 55.385 54.000 0.001 0.000 0.879 134 D CB 0.535 41.336 40.800 0.001 0.000 1.164 134 D HN 0.520 nan 8.370 nan 0.000 0.462 135 G N 2.463 111.262 108.800 -0.000 0.000 2.176 135 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 135 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 135 G C 0.687 175.586 174.900 -0.001 0.000 0.979 135 G CA 0.266 45.365 45.100 -0.001 0.000 0.641 135 G HN 0.760 nan 8.290 nan 0.000 0.530 136 A N -0.144 122.675 122.820 -0.003 0.000 2.713 136 A HA 0.689 5.009 4.320 0.000 0.000 0.296 136 A C 1.614 179.196 177.584 -0.003 0.000 1.255 136 A CA 1.536 53.570 52.037 -0.005 0.000 0.955 136 A CB -0.152 18.842 19.000 -0.010 0.000 1.149 136 A HN 0.400 nan 8.150 nan 0.000 0.538 137 T N 1.095 115.649 114.554 -0.001 0.000 2.708 137 T HA -0.136 4.214 4.350 0.000 0.000 0.266 137 T C 1.593 176.296 174.700 0.006 0.000 1.037 137 T CA 1.987 64.088 62.100 0.001 0.000 1.146 137 T CB -0.248 68.620 68.868 0.000 0.000 0.865 137 T HN 0.738 nan 8.240 nan 0.000 0.435 138 D N 1.590 121.993 120.400 0.005 0.000 2.224 138 D HA 0.025 4.665 4.640 0.000 0.000 0.205 138 D C 2.258 178.568 176.300 0.016 0.000 0.965 138 D CA 0.894 54.899 54.000 0.008 0.000 0.852 138 D CB -0.579 40.223 40.800 0.005 0.000 0.947 138 D HN 0.438 nan 8.370 nan 0.000 0.494 139 A N 1.316 124.142 122.820 0.010 0.000 1.917 139 A HA -0.092 4.229 4.320 0.000 0.000 0.219 139 A C 2.419 180.021 177.584 0.030 0.000 1.182 139 A CA 2.242 54.286 52.037 0.010 0.000 0.633 139 A CB -1.162 17.833 19.000 -0.008 0.000 0.819 139 A HN 0.389 nan 8.150 nan 0.000 0.448 140 G N -1.526 107.291 108.800 0.027 0.000 2.662 140 G HA2 0.158 4.118 3.960 0.000 0.000 0.212 140 G HA3 0.158 4.118 3.960 0.000 0.000 0.212 140 G C 1.336 176.288 174.900 0.087 0.000 1.141 140 G CA 0.823 45.965 45.100 0.071 0.000 0.797 140 G HN 0.293 nan 8.290 nan 0.000 0.531 141 V N 1.371 121.308 119.914 0.039 0.000 2.407 141 V HA -0.145 3.975 4.120 0.000 0.000 0.248 141 V C 2.423 178.522 176.094 0.008 0.000 1.055 141 V CA 2.085 64.394 62.300 0.016 0.000 1.049 141 V CB -0.219 31.606 31.823 0.005 0.000 0.662 141 V HN 0.276 nan 8.190 nan 0.000 0.455 142 D N -0.515 119.900 120.400 0.026 0.000 2.106 142 D HA -0.118 4.522 4.640 0.000 0.000 0.203 142 D C 1.940 178.245 176.300 0.009 0.000 0.977 142 D CA 1.093 55.099 54.000 0.011 0.000 0.844 142 D CB -0.422 40.391 40.800 0.022 0.000 1.002 142 D HN 0.375 nan 8.370 nan 0.000 0.461 143 F N 2.271 122.160 119.950 -0.102 0.000 2.106 143 F HA -0.325 4.202 4.527 0.000 0.000 0.299 143 F C 2.002 177.690 175.800 -0.187 0.000 1.082 143 F CA 1.413 59.320 58.000 -0.156 0.000 1.244 143 F CB -0.443 38.441 39.000 -0.193 0.000 0.997 143 F HN -0.210 nan 8.300 nan 0.000 0.486 144 V N 0.384 120.173 119.914 -0.209 0.000 2.232 144 V HA -0.215 3.906 4.120 0.000 0.000 0.239 144 V C 2.721 178.648 176.094 -0.278 0.000 1.040 144 V CA 1.840 63.936 62.300 -0.340 0.000 0.996 144 V CB -1.645 30.088 31.823 -0.150 0.000 0.638 144 V HN 0.534 nan 8.190 nan 0.000 0.453 145 A N 1.361 124.089 122.820 -0.153 0.000 1.883 145 A HA -0.309 4.011 4.320 0.000 0.000 0.232 145 A C 1.876 179.371 177.584 -0.148 0.000 1.671 145 A CA 2.914 54.878 52.037 -0.120 0.000 0.748 145 A CB -1.435 17.520 19.000 -0.074 0.000 0.850 145 A HN 0.917 nan 8.150 nan 0.000 0.488 146 L N -0.744 120.390 121.223 -0.149 0.000 3.097 146 L HA 0.209 4.549 4.340 0.000 0.000 0.268 146 L C 1.110 177.846 176.870 -0.223 0.000 1.180 146 L CA 1.749 56.501 54.840 -0.147 0.000 0.996 146 L CB -0.702 41.295 42.059 -0.103 0.000 1.306 146 L HN 0.487 nan 8.230 nan 0.000 0.413 147 S N -2.886 112.652 115.700 -0.270 0.000 2.648 147 S HA 0.474 4.944 4.470 0.000 0.000 0.270 147 S C 1.458 175.923 174.600 -0.224 0.000 1.082 147 S CA 0.349 58.355 58.200 -0.324 0.000 1.116 147 S CB 0.326 63.178 63.200 -0.580 0.000 1.040 147 S HN 0.875 nan 8.310 nan 0.000 0.572 148 G N 1.836 110.529 108.800 -0.178 0.000 2.284 148 G HA2 -0.174 3.786 3.960 0.000 0.000 0.247 148 G HA3 -0.174 3.786 3.960 0.000 0.000 0.247 148 G C 0.473 175.297 174.900 -0.126 0.000 1.012 148 G CA -0.035 44.987 45.100 -0.129 0.000 0.618 148 G HN 1.668 nan 8.290 nan 0.000 0.521 149 A N 1.050 123.773 122.820 -0.161 0.000 2.524 149 A HA 0.393 4.713 4.320 0.000 0.000 0.271 149 A C 0.720 178.243 177.584 -0.102 0.000 1.097 149 A CA 0.872 52.826 52.037 -0.137 0.000 0.791 149 A CB -0.073 18.823 19.000 -0.173 0.000 1.028 149 A HN 0.633 nan 8.150 nan 0.000 0.518 150 D N 3.257 123.608 120.400 -0.082 0.000 2.819 150 D HA -0.116 4.524 4.640 0.000 0.000 0.236 150 D C 1.704 177.989 176.300 -0.025 0.000 1.181 150 D CA 1.146 55.114 54.000 -0.053 0.000 0.855 150 D CB 0.500 41.263 40.800 -0.061 0.000 1.146 150 D HN 0.725 nan 8.370 nan 0.000 0.540 151 S N 3.143 118.829 115.700 -0.024 0.000 2.461 151 S HA -0.245 4.225 4.470 0.000 0.000 0.246 151 S C 1.682 176.293 174.600 0.018 0.000 1.007 151 S CA 1.270 59.462 58.200 -0.013 0.000 0.976 151 S CB -0.053 63.139 63.200 -0.015 0.000 0.763 151 S HN 0.516 nan 8.310 nan 0.000 0.508 152 A N 0.508 123.361 122.820 0.055 0.000 2.178 152 A HA 0.201 4.521 4.320 0.000 0.000 0.211 152 A C 2.089 179.795 177.584 0.203 0.000 1.157 152 A CA 0.511 52.614 52.037 0.110 0.000 0.780 152 A CB -0.193 18.899 19.000 0.153 0.000 0.828 152 A HN 0.753 nan 8.150 nan 0.000 0.476 153 Q N -0.126 119.796 119.800 0.203 0.000 2.319 153 Q HA 0.182 4.522 4.340 0.000 0.000 0.209 153 Q C 0.498 176.561 176.000 0.106 0.000 0.884 153 Q CA 0.313 56.269 55.803 0.256 0.000 0.938 153 Q CB 0.252 29.074 28.738 0.141 0.000 1.098 153 Q HN 0.589 nan 8.270 nan 0.000 0.517 154 V N -1.322 118.619 119.914 0.045 0.000 3.463 154 V HA 0.560 4.681 4.120 0.000 0.000 0.302 154 V C -0.162 175.928 176.094 -0.007 0.000 1.097 154 V CA -1.157 61.146 62.300 0.005 0.000 1.003 154 V CB 1.463 33.274 31.823 -0.021 0.000 1.229 154 V HN 0.073 nan 8.190 nan 0.000 0.444 155 R N 0.342 120.825 120.500 -0.028 0.000 3.172 155 R HA 0.429 4.769 4.340 0.000 0.000 0.259 155 R C -1.620 174.655 176.300 -0.040 0.000 1.618 155 R CA -0.342 55.737 56.100 -0.035 0.000 1.047 155 R CB 1.006 31.277 30.300 -0.047 0.000 1.438 155 R HN 0.815 nan 8.270 nan 0.000 0.427 156 I N 3.366 123.922 120.570 -0.023 0.000 2.347 156 I HA 0.141 4.312 4.170 0.000 0.000 0.294 156 I C 0.314 176.421 176.117 -0.016 0.000 1.090 156 I CA 0.347 61.638 61.300 -0.015 0.000 1.314 156 I CB 0.793 38.793 38.000 -0.001 0.000 1.423 156 I HN 0.394 nan 8.210 nan 0.000 0.503 157 E N 4.299 124.488 120.200 -0.019 0.000 2.264 157 E HA 0.716 5.066 4.350 0.000 0.000 0.260 157 E C -0.788 175.813 176.600 0.001 0.000 0.961 157 E CA -0.720 55.675 56.400 -0.008 0.000 0.834 157 E CB 2.065 31.761 29.700 -0.006 0.000 1.230 157 E HN 0.601 nan 8.360 nan 0.000 0.412 158 S N 0.000 115.704 115.700 0.007 0.000 2.498 158 S HA 0.000 4.470 4.470 0.000 0.000 0.327 158 S CA 0.000 58.206 58.200 0.010 0.000 1.107 158 S CB 0.000 63.203 63.200 0.005 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517