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 2bl0_1_C DATA FIRST_RESID 13 DATA SEQUENCE GDDQVSEFKE AFELFDSERT GFITKEGLQT VLKQFGVRVE PAAFNEMFNE DATA SEQUENCE ADATGNGKIQ FPEFLSMMGR RMKQTTSEDI LRQAFRTFDP EGTGYIPKAA DATA SEQUENCE LQDALLNLGD RLKPHEFAEF LGITETEKGQ IRYDNFINTM FT 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 13 G C 0.000 174.912 174.900 0.020 0.000 0.946 13 G CA 0.000 45.112 45.100 0.019 0.000 0.502 14 D N -0.627 119.785 120.400 0.019 0.000 2.575 14 D HA 0.172 4.808 4.640 -0.006 0.000 0.214 14 D C 0.081 176.383 176.300 0.003 0.000 1.100 14 D CA -0.431 53.578 54.000 0.015 0.000 0.790 14 D CB 0.875 41.691 40.800 0.027 0.000 2.767 14 D HN -0.124 nan 8.370 nan 0.000 0.474 15 D N 1.679 122.070 120.400 -0.015 0.000 2.183 15 D HA -0.086 4.550 4.640 -0.006 0.000 0.203 15 D C 1.552 177.799 176.300 -0.089 0.000 0.969 15 D CA 0.878 54.856 54.000 -0.037 0.000 0.842 15 D CB 0.199 40.980 40.800 -0.032 0.000 0.957 15 D HN 0.483 nan 8.370 nan 0.000 0.484 16 Q N 0.265 119.997 119.800 -0.113 0.000 2.061 16 Q HA -0.122 4.214 4.340 -0.006 0.000 0.204 16 Q C 2.197 178.010 176.000 -0.311 0.000 0.984 16 Q CA 1.135 56.768 55.803 -0.283 0.000 0.846 16 Q CB 0.072 28.721 28.738 -0.149 0.000 0.902 16 Q HN 0.075 nan 8.270 nan 0.000 0.421 17 V N 0.540 120.447 119.914 -0.012 0.000 2.343 17 V HA -0.292 3.825 4.120 -0.006 0.000 0.247 17 V C 2.358 178.551 176.094 0.165 0.000 1.051 17 V CA 1.951 64.362 62.300 0.186 0.000 1.036 17 V CB -0.877 31.058 31.823 0.188 0.000 0.654 17 V HN 0.556 nan 8.190 nan 0.000 0.451 18 S N -0.141 115.586 115.700 0.045 0.000 2.382 18 S HA -0.282 4.184 4.470 -0.006 0.000 0.228 18 S C 1.940 176.540 174.600 0.001 0.000 1.027 18 S CA 1.779 59.990 58.200 0.018 0.000 0.991 18 S CB -0.453 62.743 63.200 -0.007 0.000 0.823 18 S HN 0.732 nan 8.310 nan 0.000 0.469 19 E N 0.139 120.297 120.200 -0.070 0.000 2.072 19 E HA -0.098 4.248 4.350 -0.006 0.000 0.191 19 E C 1.503 178.130 176.600 0.044 0.000 0.985 19 E CA 1.178 57.524 56.400 -0.090 0.000 0.801 19 E CB -0.200 29.365 29.700 -0.225 0.000 0.750 19 E HN 0.571 nan 8.360 nan 0.000 0.452 20 F N 1.169 121.241 119.950 0.204 0.000 2.234 20 F HA -0.054 4.469 4.527 -0.007 0.000 0.299 20 F C 2.337 178.428 175.800 0.485 0.000 1.087 20 F CA 1.075 59.309 58.000 0.388 0.000 1.340 20 F CB -0.621 38.601 39.000 0.369 0.000 1.031 20 F HN -0.001 nan 8.300 nan 0.000 0.500 21 K N 0.877 121.515 120.400 0.397 0.000 2.057 21 K HA -0.145 4.171 4.320 -0.006 0.000 0.206 21 K C 1.816 178.373 176.600 -0.071 0.000 1.050 21 K CA 1.513 57.705 56.287 -0.157 0.000 0.935 21 K CB -0.325 31.910 32.500 -0.441 0.000 0.715 21 K HN 0.253 nan 8.250 nan 0.000 0.439 22 E N -0.318 119.871 120.200 -0.019 0.000 2.085 22 E HA -0.186 4.160 4.350 -0.006 0.000 0.194 22 E C 1.937 178.463 176.600 -0.123 0.000 0.994 22 E CA 1.201 57.566 56.400 -0.058 0.000 0.801 22 E CB -0.209 29.469 29.700 -0.036 0.000 0.743 22 E HN 0.444 nan 8.360 nan 0.000 0.453 23 A N 0.940 123.699 122.820 -0.102 0.000 1.877 23 A HA -0.193 4.123 4.320 -0.006 0.000 0.216 23 A C 2.003 179.078 177.584 -0.849 0.000 1.186 23 A CA 1.151 52.923 52.037 -0.441 0.000 0.620 23 A CB -0.808 18.118 19.000 -0.123 0.000 0.822 23 A HN 0.342 nan 8.150 nan 0.000 0.443 24 F N 0.940 120.577 119.950 -0.522 0.000 2.126 24 F HA -0.196 4.328 4.527 -0.005 0.000 0.299 24 F C 2.303 177.892 175.800 -0.351 0.000 1.096 24 F CA 2.172 59.846 58.000 -0.543 0.000 1.255 24 F CB -0.020 38.838 39.000 -0.237 0.000 0.997 24 F HN 0.214 nan 8.300 nan 0.000 0.479 25 E N 0.557 120.667 120.200 -0.151 0.000 2.077 25 E HA -0.200 4.146 4.350 -0.006 0.000 0.193 25 E C 2.474 178.952 176.600 -0.204 0.000 0.989 25 E CA 1.296 57.610 56.400 -0.144 0.000 0.800 25 E CB -0.676 28.972 29.700 -0.086 0.000 0.746 25 E HN 0.476 nan 8.360 nan 0.000 0.452 26 L N -0.157 120.903 121.223 -0.272 0.000 2.093 26 L HA -0.133 4.203 4.340 -0.006 0.000 0.208 26 L C 2.112 178.982 176.870 0.001 0.000 1.085 26 L CA 0.777 55.534 54.840 -0.137 0.000 0.755 26 L CB -0.357 41.625 42.059 -0.129 0.000 0.904 26 L HN 0.074 nan 8.230 nan 0.000 0.435 27 F N -0.595 119.250 119.950 -0.175 0.000 2.748 27 F HA -0.054 4.469 4.527 -0.007 0.000 0.299 27 F C 1.269 176.880 175.800 -0.315 0.000 1.154 27 F CA 0.065 57.926 58.000 -0.231 0.000 1.446 27 F CB -0.721 38.046 39.000 -0.388 0.000 1.112 27 F HN 0.069 nan 8.300 nan 0.000 0.584 28 D N -0.352 119.908 120.400 -0.234 0.000 3.163 28 D HA 0.070 4.706 4.640 -0.006 0.000 0.284 28 D C 1.242 177.463 176.300 -0.132 0.000 1.368 28 D CA 0.116 53.955 54.000 -0.268 0.000 0.895 28 D CB -0.105 40.462 40.800 -0.387 0.000 1.061 28 D HN 0.048 nan 8.370 nan 0.000 0.496 29 S N -0.566 115.097 115.700 -0.062 0.000 2.561 29 S HA -0.012 4.454 4.470 -0.006 0.000 0.225 29 S C 1.362 175.933 174.600 -0.049 0.000 0.977 29 S CA 0.149 58.329 58.200 -0.034 0.000 0.926 29 S CB -0.035 63.170 63.200 0.009 0.000 0.769 29 S HN 0.362 nan 8.310 nan 0.000 0.533 30 E N 1.071 121.227 120.200 -0.075 0.000 2.478 30 E HA 0.152 4.498 4.350 -0.006 0.000 0.194 30 E C -0.132 176.409 176.600 -0.100 0.000 1.045 30 E CA -0.215 56.135 56.400 -0.083 0.000 0.868 30 E CB 0.002 29.644 29.700 -0.096 0.000 0.885 30 E HN 0.450 nan 8.360 nan 0.000 0.505 31 R N -0.208 120.226 120.500 -0.111 0.000 3.532 31 R HA -0.143 4.194 4.340 -0.006 0.000 0.284 31 R C 0.938 177.170 176.300 -0.113 0.000 1.140 31 R CA 0.846 56.892 56.100 -0.091 0.000 0.768 31 R CB -2.847 27.420 30.300 -0.054 0.000 1.252 31 R HN 0.279 nan 8.270 nan 0.000 0.454 32 T N -4.428 109.994 114.554 -0.219 0.000 3.037 32 T HA 0.296 4.642 4.350 -0.006 0.000 0.251 32 T C 1.471 176.025 174.700 -0.243 0.000 1.079 32 T CA 0.729 62.632 62.100 -0.329 0.000 1.067 32 T CB 1.029 69.456 68.868 -0.736 0.000 0.948 32 T HN 0.776 nan 8.240 nan 0.000 0.496 33 G N 1.587 110.327 108.800 -0.099 0.000 2.175 33 G HA2 -0.090 3.866 3.960 -0.006 0.000 0.244 33 G HA3 -0.090 3.866 3.960 -0.006 0.000 0.244 33 G C -0.076 175.070 174.900 0.411 0.000 0.982 33 G CA 0.157 45.370 45.100 0.188 0.000 0.641 33 G HN 1.070 nan 8.290 nan 0.000 0.527 34 F N -1.726 118.372 119.950 0.247 0.000 2.693 34 F HA 0.796 5.320 4.527 -0.006 0.000 0.309 34 F C -0.843 175.044 175.800 0.145 0.000 1.129 34 F CA -2.430 55.745 58.000 0.291 0.000 0.948 34 F CB 0.923 40.056 39.000 0.223 0.000 1.315 34 F HN 0.017 nan 8.300 nan 0.000 0.447 35 I N 2.391 123.204 120.570 0.405 0.000 2.362 35 I HA 0.430 4.596 4.170 -0.006 0.000 0.289 35 I C 0.049 176.460 176.117 0.491 0.000 0.994 35 I CA -0.656 60.805 61.300 0.267 0.000 1.158 35 I CB 2.083 40.167 38.000 0.140 0.000 1.315 35 I HN 0.875 nan 8.210 nan 0.000 0.451 36 T N 1.518 116.327 114.554 0.426 0.000 2.862 36 T HA 0.346 4.692 4.350 -0.006 0.000 0.276 36 T C 0.992 175.842 174.700 0.249 0.000 0.974 36 T CA -0.731 61.608 62.100 0.398 0.000 0.966 36 T CB 1.714 70.746 68.868 0.273 0.000 1.072 36 T HN 0.498 nan 8.240 nan 0.000 0.538 37 K N 0.047 120.331 120.400 -0.194 0.000 2.032 37 K HA -0.174 4.142 4.320 -0.006 0.000 0.209 37 K C 2.291 178.931 176.600 0.066 0.000 1.048 37 K CA 1.802 57.906 56.287 -0.305 0.000 0.927 37 K CB -0.282 31.950 32.500 -0.447 0.000 0.712 37 K HN 0.761 nan 8.250 nan 0.000 0.441 38 E N 0.230 120.440 120.200 0.016 0.000 2.070 38 E HA -0.179 4.167 4.350 -0.006 0.000 0.197 38 E C 1.907 178.539 176.600 0.053 0.000 1.004 38 E CA 1.948 58.360 56.400 0.020 0.000 0.805 38 E CB -0.532 29.180 29.700 0.019 0.000 0.744 38 E HN 0.373 nan 8.360 nan 0.000 0.451 39 G N 0.162 109.015 108.800 0.088 0.000 2.408 39 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.217 39 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.217 39 G C 1.501 176.466 174.900 0.109 0.000 1.150 39 G CA 0.808 45.956 45.100 0.080 0.000 0.776 39 G HN 0.335 nan 8.290 nan 0.000 0.542 40 L N 0.316 121.656 121.223 0.195 0.000 2.093 40 L HA -0.005 4.331 4.340 -0.006 0.000 0.208 40 L C 2.806 179.828 176.870 0.252 0.000 1.085 40 L CA 1.581 56.564 54.840 0.239 0.000 0.755 40 L CB -0.459 41.823 42.059 0.373 0.000 0.904 40 L HN 0.143 nan 8.230 nan 0.000 0.435 41 Q N -0.810 119.114 119.800 0.207 0.000 2.061 41 Q HA -0.199 4.137 4.340 -0.006 0.000 0.204 41 Q C 2.127 178.137 176.000 0.016 0.000 0.984 41 Q CA 2.324 58.127 55.803 0.001 0.000 0.846 41 Q CB -0.856 27.782 28.738 -0.167 0.000 0.902 41 Q HN 0.529 nan 8.270 nan 0.000 0.421 42 T N 1.087 115.659 114.554 0.030 0.000 2.777 42 T HA -0.075 4.272 4.350 -0.006 0.000 0.266 42 T C 2.141 176.878 174.700 0.062 0.000 1.040 42 T CA 1.150 63.266 62.100 0.027 0.000 1.141 42 T CB -0.206 68.674 68.868 0.021 0.000 0.868 42 T HN 0.031 nan 8.240 nan 0.000 0.444 43 V N 1.609 121.576 119.914 0.088 0.000 2.287 43 V HA -0.141 3.975 4.120 -0.006 0.000 0.248 43 V C 2.476 178.679 176.094 0.182 0.000 1.053 43 V CA 1.533 63.920 62.300 0.146 0.000 1.027 43 V CB -0.676 31.151 31.823 0.007 0.000 0.646 43 V HN 0.442 nan 8.190 nan 0.000 0.447 44 L N -0.625 120.658 121.223 0.099 0.000 2.083 44 L HA -0.208 4.128 4.340 -0.006 0.000 0.209 44 L C 2.574 179.506 176.870 0.104 0.000 1.083 44 L CA 1.703 56.603 54.840 0.100 0.000 0.752 44 L CB -0.604 41.514 42.059 0.100 0.000 0.899 44 L HN 0.294 nan 8.230 nan 0.000 0.433 45 K N -0.358 120.081 120.400 0.065 0.000 2.057 45 K HA -0.182 4.134 4.320 -0.006 0.000 0.206 45 K C 2.170 178.785 176.600 0.025 0.000 1.050 45 K CA 1.221 57.527 56.287 0.031 0.000 0.935 45 K CB -0.134 32.367 32.500 0.001 0.000 0.715 45 K HN 0.364 nan 8.250 nan 0.000 0.439 46 Q N -0.229 119.588 119.800 0.028 0.000 2.061 46 Q HA -0.140 4.196 4.340 -0.006 0.000 0.204 46 Q C 1.551 177.448 176.000 -0.172 0.000 0.984 46 Q CA 1.639 57.383 55.803 -0.099 0.000 0.846 46 Q CB -0.074 28.574 28.738 -0.149 0.000 0.902 46 Q HN 0.274 nan 8.270 nan 0.000 0.421 47 F N -1.004 118.958 119.950 0.021 0.000 2.765 47 F HA 0.235 4.760 4.527 -0.004 0.000 0.302 47 F C 1.259 177.073 175.800 0.023 0.000 1.111 47 F CA 0.492 58.513 58.000 0.034 0.000 1.359 47 F CB 0.640 39.670 39.000 0.049 0.000 1.097 47 F HN 0.137 nan 8.300 nan 0.000 0.577 48 G N 1.200 110.084 108.800 0.140 0.000 2.221 48 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.265 48 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.265 48 G C -0.242 174.712 174.900 0.091 0.000 1.041 48 G CA 0.110 45.262 45.100 0.087 0.000 0.807 48 G HN 0.149 nan 8.290 nan 0.000 0.502 49 V N 1.453 121.428 119.914 0.102 0.000 2.383 49 V HA 0.516 4.632 4.120 -0.006 0.000 0.275 49 V C 0.640 176.771 176.094 0.061 0.000 1.036 49 V CA -0.954 61.390 62.300 0.074 0.000 0.889 49 V CB 1.420 33.279 31.823 0.061 0.000 0.985 49 V HN 0.330 nan 8.190 nan 0.000 0.459 50 R N 3.553 124.083 120.500 0.050 0.000 2.265 50 R HA 0.666 5.003 4.340 -0.006 0.000 0.319 50 R C -1.046 175.286 176.300 0.053 0.000 1.006 50 R CA -0.362 55.764 56.100 0.042 0.000 0.880 50 R CB 1.729 32.047 30.300 0.030 0.000 1.077 50 R HN 0.510 nan 8.270 nan 0.000 0.454 51 V N 2.472 122.425 119.914 0.066 0.000 2.623 51 V HA 0.190 4.306 4.120 -0.006 0.000 0.304 51 V C 0.147 176.290 176.094 0.082 0.000 1.054 51 V CA -1.157 61.199 62.300 0.093 0.000 0.882 51 V CB 2.013 33.937 31.823 0.169 0.000 1.002 51 V HN 0.735 nan 8.190 nan 0.000 0.424 52 E N 6.589 126.832 120.200 0.071 0.000 2.392 52 E HA 0.244 4.590 4.350 -0.006 0.000 0.259 52 E C -1.963 174.690 176.600 0.088 0.000 1.108 52 E CA -0.830 55.603 56.400 0.055 0.000 0.916 52 E CB 0.804 30.529 29.700 0.042 0.000 0.989 52 E HN 0.359 nan 8.360 nan 0.000 0.432 53 P HA -0.272 nan 4.420 nan 0.000 0.216 53 P C 0.963 178.346 177.300 0.139 0.000 1.157 53 P CA 2.504 65.655 63.100 0.085 0.000 0.880 53 P CB -0.095 31.627 31.700 0.035 0.000 0.791 54 A N -0.226 122.649 122.820 0.092 0.000 1.902 54 A HA -0.107 4.210 4.320 -0.006 0.000 0.217 54 A C 2.344 179.982 177.584 0.090 0.000 1.181 54 A CA 2.182 54.268 52.037 0.082 0.000 0.623 54 A CB -1.614 17.417 19.000 0.052 0.000 0.818 54 A HN 0.205 nan 8.150 nan 0.000 0.443 55 A N -1.436 121.440 122.820 0.093 0.000 1.969 55 A HA 0.006 4.322 4.320 -0.006 0.000 0.218 55 A C 2.005 179.654 177.584 0.109 0.000 1.169 55 A CA 1.474 53.560 52.037 0.081 0.000 0.635 55 A CB -0.651 18.392 19.000 0.071 0.000 0.810 55 A HN 0.673 nan 8.150 nan 0.000 0.445 56 F N 1.488 121.458 119.950 0.033 0.000 2.113 56 F HA -0.178 4.346 4.527 -0.005 0.000 0.297 56 F C 2.025 177.876 175.800 0.084 0.000 1.103 56 F CA 2.015 60.044 58.000 0.049 0.000 1.248 56 F CB -0.233 38.783 39.000 0.027 0.000 0.999 56 F HN 0.198 nan 8.300 nan 0.000 0.475 57 N N 0.712 119.498 118.700 0.143 0.000 2.166 57 N HA -0.228 4.508 4.740 -0.006 0.000 0.186 57 N C 1.912 177.424 175.510 0.003 0.000 1.019 57 N CA 1.537 54.622 53.050 0.059 0.000 0.856 57 N CB -0.657 37.905 38.487 0.124 0.000 0.993 57 N HN 0.587 nan 8.380 nan 0.000 0.426 58 E N 1.062 121.266 120.200 0.007 0.000 2.051 58 E HA -0.189 4.157 4.350 -0.006 0.000 0.192 58 E C 2.093 178.662 176.600 -0.050 0.000 0.991 58 E CA 1.223 57.617 56.400 -0.010 0.000 0.799 58 E CB -0.054 29.647 29.700 0.002 0.000 0.748 58 E HN 0.437 nan 8.360 nan 0.000 0.449 59 M N -0.605 118.943 119.600 -0.086 0.000 2.175 59 M HA -0.066 4.411 4.480 -0.006 0.000 0.264 59 M C 2.058 178.264 176.300 -0.156 0.000 1.063 59 M CA 1.336 56.568 55.300 -0.114 0.000 1.119 59 M CB -0.445 32.093 32.600 -0.102 0.000 1.377 59 M HN 0.104 nan 8.290 nan 0.000 0.415 60 F N 2.089 121.824 119.950 -0.358 0.000 2.113 60 F HA -0.088 4.436 4.527 -0.006 0.000 0.297 60 F C 1.705 177.417 175.800 -0.147 0.000 1.103 60 F CA 2.153 59.966 58.000 -0.312 0.000 1.248 60 F CB -0.439 38.281 39.000 -0.467 0.000 0.999 60 F HN 0.309 nan 8.300 nan 0.000 0.475 61 N N -0.273 118.417 118.700 -0.018 0.000 2.244 61 N HA -0.194 4.543 4.740 -0.006 0.000 0.183 61 N C 1.807 177.249 175.510 -0.114 0.000 1.016 61 N CA 0.926 53.956 53.050 -0.032 0.000 0.866 61 N CB -0.256 38.251 38.487 0.034 0.000 0.980 61 N HN 0.425 nan 8.380 nan 0.000 0.430 62 E N 0.895 121.024 120.200 -0.119 0.000 2.077 62 E HA -0.180 4.166 4.350 -0.006 0.000 0.193 62 E C 1.862 178.367 176.600 -0.159 0.000 0.989 62 E CA 1.129 57.457 56.400 -0.120 0.000 0.800 62 E CB 0.025 29.661 29.700 -0.106 0.000 0.746 62 E HN 0.405 nan 8.360 nan 0.000 0.452 63 A N 0.642 123.333 122.820 -0.214 0.000 1.935 63 A HA -0.094 4.223 4.320 -0.006 0.000 0.214 63 A C 1.257 178.699 177.584 -0.237 0.000 1.178 63 A CA 0.947 52.863 52.037 -0.203 0.000 0.640 63 A CB -0.027 18.868 19.000 -0.176 0.000 0.825 63 A HN 0.212 nan 8.150 nan 0.000 0.447 64 D N 0.154 120.332 120.400 -0.371 0.000 2.619 64 D HA 0.506 5.142 4.640 -0.006 0.000 0.224 64 D C 1.134 177.345 176.300 -0.149 0.000 1.133 64 D CA 0.465 54.285 54.000 -0.300 0.000 1.017 64 D CB 0.338 40.865 40.800 -0.456 0.000 1.077 64 D HN 0.218 nan 8.370 nan 0.000 0.503 65 A N 1.831 124.580 122.820 -0.119 0.000 1.972 65 A HA -0.162 4.154 4.320 -0.006 0.000 0.219 65 A C 2.147 179.696 177.584 -0.058 0.000 1.169 65 A CA 1.881 53.867 52.037 -0.085 0.000 0.635 65 A CB -0.712 18.235 19.000 -0.088 0.000 0.810 65 A HN 0.543 nan 8.150 nan 0.000 0.446 66 T N -3.956 110.567 114.554 -0.052 0.000 3.085 66 T HA 0.330 4.676 4.350 -0.006 0.000 0.263 66 T C 1.443 176.133 174.700 -0.016 0.000 1.127 66 T CA 1.123 63.203 62.100 -0.033 0.000 1.103 66 T CB -0.384 68.465 68.868 -0.032 0.000 0.921 66 T HN 1.733 nan 8.240 nan 0.000 0.510 67 G N 2.918 111.713 108.800 -0.009 0.000 2.176 67 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.252 67 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.252 67 G C 0.596 175.524 174.900 0.047 0.000 1.024 67 G CA 0.371 45.487 45.100 0.027 0.000 0.755 67 G HN 0.788 nan 8.290 nan 0.000 0.507 68 N N 0.157 118.881 118.700 0.040 0.000 2.280 68 N HA 0.327 5.063 4.740 -0.006 0.000 0.192 68 N C 1.578 177.128 175.510 0.067 0.000 1.109 68 N CA 0.855 53.923 53.050 0.030 0.000 0.855 68 N CB -0.000 38.479 38.487 -0.013 0.000 0.974 68 N HN 1.553 nan 8.380 nan 0.000 0.482 69 G N 0.347 109.253 108.800 0.176 0.000 2.157 69 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.248 69 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.248 69 G C -0.401 174.729 174.900 0.382 0.000 0.979 69 G CA 0.185 45.459 45.100 0.289 0.000 0.650 69 G HN 0.474 nan 8.290 nan 0.000 0.529 70 K N -0.004 120.539 120.400 0.238 0.000 2.541 70 K HA 0.545 4.861 4.320 -0.006 0.000 0.250 70 K C -0.327 176.360 176.600 0.144 0.000 0.950 70 K CA -0.846 55.557 56.287 0.194 0.000 0.805 70 K CB 1.924 34.286 32.500 -0.229 0.000 1.166 70 K HN 0.170 nan 8.250 nan 0.000 0.430 71 I N 4.241 124.938 120.570 0.212 0.000 2.322 71 I HA 0.050 4.216 4.170 -0.006 0.000 0.292 71 I C 0.397 176.734 176.117 0.366 0.000 1.060 71 I CA -0.570 60.820 61.300 0.151 0.000 1.309 71 I CB 0.582 38.639 38.000 0.096 0.000 1.415 71 I HN 0.318 nan 8.210 nan 0.000 0.492 72 Q N 4.416 124.349 119.800 0.220 0.000 2.312 72 Q HA 0.115 4.451 4.340 -0.006 0.000 0.236 72 Q C 0.786 176.753 176.000 -0.055 0.000 0.965 72 Q CA -0.427 55.494 55.803 0.196 0.000 0.894 72 Q CB 0.911 29.700 28.738 0.084 0.000 1.225 72 Q HN 0.600 nan 8.270 nan 0.000 0.478 73 F N 3.699 123.285 119.950 -0.607 0.000 2.065 73 F HA -0.134 4.389 4.527 -0.006 0.000 0.298 73 F C -0.923 174.687 175.800 -0.316 0.000 1.112 73 F CA 1.616 59.017 58.000 -0.999 0.000 1.212 73 F CB -1.428 37.016 39.000 -0.926 0.000 0.975 73 F HN 0.473 nan 8.300 nan 0.000 0.476 74 P HA -0.181 nan 4.420 nan 0.000 0.217 74 P C 1.328 178.418 177.300 -0.350 0.000 1.148 74 P CA 2.134 64.965 63.100 -0.448 0.000 0.828 74 P CB -0.134 31.451 31.700 -0.193 0.000 0.783 75 E N -1.642 118.426 120.200 -0.220 0.000 2.047 75 E HA -0.177 4.169 4.350 -0.006 0.000 0.191 75 E C 1.830 178.340 176.600 -0.150 0.000 0.987 75 E CA 0.829 57.139 56.400 -0.150 0.000 0.799 75 E CB -0.646 29.007 29.700 -0.079 0.000 0.752 75 E HN 0.203 nan 8.360 nan 0.000 0.449 76 F N 1.634 121.429 119.950 -0.257 0.000 2.095 76 F HA -0.223 4.301 4.527 -0.005 0.000 0.298 76 F C 2.125 177.718 175.800 -0.345 0.000 1.104 76 F CA 1.058 58.946 58.000 -0.186 0.000 1.232 76 F CB -0.269 38.767 39.000 0.060 0.000 0.987 76 F HN -0.007 nan 8.300 nan 0.000 0.475 77 L N -0.048 120.849 121.223 -0.543 0.000 2.012 77 L HA -0.191 4.146 4.340 -0.006 0.000 0.210 77 L C 2.697 179.276 176.870 -0.486 0.000 1.073 77 L CA 2.300 56.761 54.840 -0.631 0.000 0.748 77 L CB -1.457 40.112 42.059 -0.817 0.000 0.891 77 L HN 0.325 nan 8.230 nan 0.000 0.431 78 S N -1.085 114.388 115.700 -0.378 0.000 2.370 78 S HA -0.284 4.182 4.470 -0.006 0.000 0.226 78 S C 2.143 176.568 174.600 -0.292 0.000 1.033 78 S CA 1.907 59.945 58.200 -0.271 0.000 1.011 78 S CB -0.426 62.650 63.200 -0.205 0.000 0.852 78 S HN 0.579 nan 8.310 nan 0.000 0.457 79 M N 0.061 119.453 119.600 -0.348 0.000 2.099 79 M HA -0.067 4.410 4.480 -0.006 0.000 0.262 79 M C 1.949 177.992 176.300 -0.429 0.000 1.067 79 M CA 1.562 56.662 55.300 -0.334 0.000 1.124 79 M CB -0.238 32.178 32.600 -0.306 0.000 1.353 79 M HN 0.326 nan 8.290 nan 0.000 0.410 80 M N 0.158 119.333 119.600 -0.708 0.000 2.117 80 M HA -0.054 4.422 4.480 -0.006 0.000 0.262 80 M C 2.370 178.305 176.300 -0.608 0.000 1.065 80 M CA 1.757 56.524 55.300 -0.889 0.000 1.114 80 M CB -2.144 29.403 32.600 -1.754 0.000 1.361 80 M HN 0.479 nan 8.290 nan 0.000 0.408 81 G N 0.195 108.705 108.800 -0.483 0.000 2.440 81 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.218 81 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.218 81 G C 1.852 176.687 174.900 -0.109 0.000 1.154 81 G CA 0.756 45.763 45.100 -0.155 0.000 0.767 81 G HN 0.406 nan 8.290 nan 0.000 0.552 82 R N -0.367 120.042 120.500 -0.153 0.000 2.091 82 R HA -0.005 4.331 4.340 -0.006 0.000 0.238 82 R C 2.719 178.970 176.300 -0.083 0.000 1.136 82 R CA 1.168 57.204 56.100 -0.106 0.000 0.959 82 R CB -0.140 30.089 30.300 -0.119 0.000 0.856 82 R HN 0.164 nan 8.270 nan 0.000 0.437 83 R N -0.476 119.958 120.500 -0.109 0.000 2.210 83 R HA 0.120 4.456 4.340 -0.006 0.000 0.203 83 R C 1.493 177.777 176.300 -0.026 0.000 1.010 83 R CA 0.864 56.921 56.100 -0.072 0.000 1.008 83 R CB 0.229 30.472 30.300 -0.096 0.000 0.923 83 R HN 0.302 nan 8.270 nan 0.000 0.469 84 M N 0.388 119.984 119.600 -0.007 0.000 2.347 84 M HA 0.119 4.596 4.480 -0.006 0.000 0.324 84 M C 1.242 177.612 176.300 0.116 0.000 1.028 84 M CA 0.028 55.378 55.300 0.083 0.000 0.988 84 M CB 0.719 33.433 32.600 0.191 0.000 1.528 84 M HN -0.045 nan 8.290 nan 0.000 0.550 85 K N -0.051 120.393 120.400 0.073 0.000 2.211 85 K HA -0.083 4.234 4.320 -0.006 0.000 0.203 85 K C 1.330 177.967 176.600 0.061 0.000 1.050 85 K CA 1.031 57.364 56.287 0.077 0.000 0.945 85 K CB -0.079 32.444 32.500 0.039 0.000 0.732 85 K HN 0.210 nan 8.250 nan 0.000 0.451 86 Q N 1.413 121.243 119.800 0.050 0.000 2.403 86 Q HA 0.024 4.360 4.340 -0.006 0.000 0.203 86 Q C 0.503 176.539 176.000 0.061 0.000 0.932 86 Q CA 0.852 56.682 55.803 0.044 0.000 0.945 86 Q CB 0.199 28.955 28.738 0.030 0.000 1.045 86 Q HN 0.577 nan 8.270 nan 0.000 0.511 87 T N -0.299 114.304 114.554 0.082 0.000 2.813 87 T HA 0.352 4.698 4.350 -0.006 0.000 0.297 87 T C 0.631 175.390 174.700 0.098 0.000 1.036 87 T CA -0.200 61.963 62.100 0.105 0.000 1.044 87 T CB 1.300 70.235 68.868 0.112 0.000 0.993 87 T HN 0.226 nan 8.240 nan 0.000 0.535 88 T N -1.669 112.962 114.554 0.128 0.000 2.858 88 T HA 0.653 5.000 4.350 -0.006 0.000 0.285 88 T C 0.212 175.012 174.700 0.167 0.000 1.052 88 T CA -0.694 61.468 62.100 0.104 0.000 1.009 88 T CB 0.944 69.850 68.868 0.063 0.000 1.241 88 T HN 0.927 nan 8.240 nan 0.000 0.542 89 S N -0.190 115.559 115.700 0.082 0.000 2.580 89 S HA 0.146 4.612 4.470 -0.006 0.000 0.266 89 S C 1.133 175.638 174.600 -0.159 0.000 1.354 89 S CA -0.500 57.717 58.200 0.029 0.000 1.008 89 S CB 0.409 63.588 63.200 -0.035 0.000 0.898 89 S HN 0.919 nan 8.310 nan 0.000 0.555 90 E N 0.530 120.336 120.200 -0.656 0.000 2.110 90 E HA -0.220 4.127 4.350 -0.006 0.000 0.193 90 E C 0.802 177.176 176.600 -0.377 0.000 0.988 90 E CA 1.471 57.237 56.400 -1.056 0.000 0.804 90 E CB -0.172 28.659 29.700 -1.447 0.000 0.745 90 E HN 0.693 nan 8.360 nan 0.000 0.458 91 D N 0.196 120.452 120.400 -0.240 0.000 2.144 91 D HA -0.117 4.519 4.640 -0.006 0.000 0.200 91 D C 1.874 178.139 176.300 -0.059 0.000 0.978 91 D CA 0.801 54.735 54.000 -0.110 0.000 0.833 91 D CB -0.060 40.691 40.800 -0.081 0.000 0.961 91 D HN 0.280 nan 8.370 nan 0.000 0.470 92 I N 0.068 120.603 120.570 -0.057 0.000 2.353 92 I HA -0.182 3.984 4.170 -0.006 0.000 0.248 92 I C 2.108 178.213 176.117 -0.020 0.000 1.119 92 I CA 0.371 61.654 61.300 -0.029 0.000 1.417 92 I CB 0.038 38.027 38.000 -0.019 0.000 1.078 92 I HN 0.022 nan 8.210 nan 0.000 0.421 93 L N 1.055 122.277 121.223 -0.001 0.000 2.093 93 L HA -0.165 4.171 4.340 -0.006 0.000 0.208 93 L C 2.575 179.509 176.870 0.105 0.000 1.085 93 L CA 1.703 56.565 54.840 0.036 0.000 0.755 93 L CB -0.722 41.431 42.059 0.157 0.000 0.904 93 L HN 0.097 nan 8.230 nan 0.000 0.435 94 R N -0.820 119.759 120.500 0.132 0.000 2.070 94 R HA -0.255 4.081 4.340 -0.006 0.000 0.233 94 R C 2.375 178.756 176.300 0.135 0.000 1.137 94 R CA 1.865 58.087 56.100 0.204 0.000 0.945 94 R CB -0.402 29.969 30.300 0.118 0.000 0.845 94 R HN 0.460 nan 8.270 nan 0.000 0.430 95 Q N 0.418 120.250 119.800 0.052 0.000 2.135 95 Q HA -0.112 4.224 4.340 -0.006 0.000 0.204 95 Q C 1.750 177.744 176.000 -0.011 0.000 0.981 95 Q CA 2.208 58.021 55.803 0.017 0.000 0.856 95 Q CB -0.334 28.400 28.738 -0.007 0.000 0.902 95 Q HN 0.480 nan 8.270 nan 0.000 0.425 96 A N -0.840 121.953 122.820 -0.045 0.000 1.930 96 A HA -0.078 4.238 4.320 -0.006 0.000 0.217 96 A C 1.926 179.477 177.584 -0.055 0.000 1.175 96 A CA 1.183 53.163 52.037 -0.096 0.000 0.627 96 A CB -0.870 18.021 19.000 -0.181 0.000 0.815 96 A HN 0.496 nan 8.150 nan 0.000 0.443 97 F N 0.018 119.947 119.950 -0.034 0.000 2.234 97 F HA -0.143 4.380 4.527 -0.006 0.000 0.299 97 F C 3.080 178.794 175.800 -0.142 0.000 1.087 97 F CA 1.277 59.160 58.000 -0.196 0.000 1.340 97 F CB -0.118 38.401 39.000 -0.801 0.000 1.031 97 F HN 0.317 nan 8.300 nan 0.000 0.500 98 R N 0.091 120.631 120.500 0.068 0.000 2.193 98 R HA -0.104 4.233 4.340 -0.006 0.000 0.229 98 R C 1.893 178.183 176.300 -0.016 0.000 1.110 98 R CA 1.832 57.965 56.100 0.055 0.000 0.988 98 R CB -2.137 28.194 30.300 0.052 0.000 0.871 98 R HN 0.248 nan 8.270 nan 0.000 0.458 99 T N 0.395 114.876 114.554 -0.121 0.000 2.759 99 T HA -0.076 4.270 4.350 -0.006 0.000 0.269 99 T C 1.066 175.483 174.700 -0.472 0.000 1.042 99 T CA 1.606 63.484 62.100 -0.371 0.000 1.140 99 T CB -0.299 68.194 68.868 -0.624 0.000 0.864 99 T HN 0.579 nan 8.240 nan 0.000 0.455 100 F N 0.626 120.593 119.950 0.029 0.000 2.693 100 F HA 0.330 4.854 4.527 -0.006 0.000 0.303 100 F C 0.566 176.425 175.800 0.099 0.000 1.097 100 F CA -0.489 57.550 58.000 0.063 0.000 1.330 100 F CB 0.433 39.484 39.000 0.084 0.000 1.067 100 F HN -0.005 nan 8.300 nan 0.000 0.565 101 D N -0.380 120.140 120.400 0.199 0.000 2.668 101 D HA 0.216 4.852 4.640 -0.006 0.000 0.247 101 D C -2.247 174.135 176.300 0.137 0.000 1.268 101 D CA -1.864 52.260 54.000 0.206 0.000 0.842 101 D CB 0.903 41.891 40.800 0.313 0.000 1.399 101 D HN -0.159 nan 8.370 nan 0.000 0.530 102 P HA -0.069 nan 4.420 nan 0.000 0.218 102 P C 0.118 177.458 177.300 0.065 0.000 1.149 102 P CA 0.865 63.995 63.100 0.050 0.000 0.817 102 P CB 0.366 32.081 31.700 0.024 0.000 0.785 103 E N -0.720 119.529 120.200 0.082 0.000 2.369 103 E HA 0.281 4.627 4.350 -0.006 0.000 0.255 103 E C 1.032 177.699 176.600 0.112 0.000 1.172 103 E CA -0.158 56.291 56.400 0.082 0.000 0.932 103 E CB 0.098 29.842 29.700 0.075 0.000 1.040 103 E HN -0.016 nan 8.360 nan 0.000 0.454 104 G N 0.446 109.306 108.800 0.100 0.000 3.474 104 G HA2 -0.023 3.933 3.960 -0.006 0.000 0.269 104 G HA3 -0.023 3.933 3.960 -0.006 0.000 0.269 104 G C 0.798 175.777 174.900 0.132 0.000 1.339 104 G CA -0.135 45.035 45.100 0.117 0.000 1.258 104 G HN 0.322 nan 8.290 nan 0.000 0.560 105 T N 0.355 115.007 114.554 0.163 0.000 2.833 105 T HA 0.089 4.435 4.350 -0.006 0.000 0.269 105 T C 2.271 177.110 174.700 0.232 0.000 1.054 105 T CA 1.441 63.652 62.100 0.185 0.000 1.135 105 T CB -0.157 68.832 68.868 0.201 0.000 0.869 105 T HN 0.995 nan 8.240 nan 0.000 0.466 106 G N 0.219 109.121 108.800 0.171 0.000 2.168 106 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.263 106 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.263 106 G C -0.112 174.552 174.900 -0.393 0.000 0.977 106 G CA 0.243 45.224 45.100 -0.198 0.000 0.659 106 G HN 0.558 nan 8.290 nan 0.000 0.533 107 Y N -0.744 119.583 120.300 0.045 0.000 2.462 107 Y HA 0.741 5.287 4.550 -0.006 0.000 0.346 107 Y C 0.428 176.471 175.900 0.239 0.000 0.976 107 Y CA -1.176 56.977 58.100 0.088 0.000 1.044 107 Y CB 1.686 40.163 38.460 0.028 0.000 1.230 107 Y HN 0.102 nan 8.280 nan 0.000 0.455 108 I N 4.560 125.356 120.570 0.377 0.000 2.498 108 I HA 0.385 4.551 4.170 -0.006 0.000 0.290 108 I C -2.637 173.635 176.117 0.257 0.000 1.032 108 I CA -2.489 59.006 61.300 0.325 0.000 1.073 108 I CB 2.343 40.550 38.000 0.345 0.000 1.251 108 I HN 0.320 nan 8.210 nan 0.000 0.426 109 P HA 0.021 nan 4.420 nan 0.000 0.267 109 P C 0.228 177.632 177.300 0.174 0.000 1.209 109 P CA -0.246 62.955 63.100 0.168 0.000 0.763 109 P CB 0.646 32.428 31.700 0.136 0.000 0.816 110 K N 4.182 124.683 120.400 0.169 0.000 2.209 110 K HA -0.152 4.164 4.320 -0.006 0.000 0.204 110 K C 1.578 178.302 176.600 0.208 0.000 1.048 110 K CA 1.909 58.327 56.287 0.217 0.000 0.940 110 K CB -0.721 31.885 32.500 0.178 0.000 0.729 110 K HN 0.319 nan 8.250 nan 0.000 0.451 111 A N 0.603 123.504 122.820 0.135 0.000 2.014 111 A HA 0.146 4.462 4.320 -0.006 0.000 0.218 111 A C 2.349 179.967 177.584 0.058 0.000 1.163 111 A CA 1.281 53.370 52.037 0.087 0.000 0.652 111 A CB -0.690 18.350 19.000 0.068 0.000 0.808 111 A HN 0.491 nan 8.150 nan 0.000 0.449 112 A N -0.618 122.252 122.820 0.084 0.000 1.872 112 A HA 0.097 4.413 4.320 -0.006 0.000 0.214 112 A C 2.021 179.613 177.584 0.013 0.000 1.187 112 A CA 1.501 53.585 52.037 0.078 0.000 0.614 112 A CB -0.544 18.537 19.000 0.135 0.000 0.826 112 A HN 0.437 nan 8.150 nan 0.000 0.442 113 L N -0.070 121.162 121.223 0.016 0.000 2.093 113 L HA -0.146 4.190 4.340 -0.006 0.000 0.208 113 L C 2.579 179.323 176.870 -0.210 0.000 1.085 113 L CA 2.349 57.111 54.840 -0.129 0.000 0.755 113 L CB -0.765 41.355 42.059 0.103 0.000 0.904 113 L HN 0.642 nan 8.230 nan 0.000 0.435 114 Q N -0.351 119.351 119.800 -0.162 0.000 2.050 114 Q HA -0.257 4.079 4.340 -0.006 0.000 0.202 114 Q C 1.705 177.434 176.000 -0.452 0.000 0.980 114 Q CA 2.209 57.649 55.803 -0.604 0.000 0.840 114 Q CB -0.112 28.449 28.738 -0.295 0.000 0.898 114 Q HN 0.734 nan 8.270 nan 0.000 0.424 115 D N -0.016 120.249 120.400 -0.224 0.000 2.144 115 D HA -0.149 4.487 4.640 -0.006 0.000 0.199 115 D C 1.679 177.876 176.300 -0.170 0.000 0.984 115 D CA 1.422 55.325 54.000 -0.162 0.000 0.834 115 D CB -0.446 40.309 40.800 -0.074 0.000 0.955 115 D HN 0.356 nan 8.370 nan 0.000 0.465 116 A N 0.788 123.495 122.820 -0.188 0.000 1.855 116 A HA -0.006 4.310 4.320 -0.006 0.000 0.215 116 A C 2.410 179.848 177.584 -0.243 0.000 1.191 116 A CA 1.256 53.183 52.037 -0.184 0.000 0.613 116 A CB -0.923 17.886 19.000 -0.319 0.000 0.829 116 A HN 0.299 nan 8.150 nan 0.000 0.442 117 L N -0.488 120.522 121.223 -0.356 0.000 2.291 117 L HA -0.030 4.307 4.340 -0.006 0.000 0.214 117 L C 1.959 178.654 176.870 -0.291 0.000 1.120 117 L CA 0.289 54.934 54.840 -0.325 0.000 0.799 117 L CB -0.288 41.569 42.059 -0.336 0.000 0.925 117 L HN 0.306 nan 8.230 nan 0.000 0.446 118 L N -0.726 120.289 121.223 -0.346 0.000 2.416 118 L HA 0.021 4.357 4.340 -0.006 0.000 0.216 118 L C 1.382 178.154 176.870 -0.162 0.000 1.098 118 L CA 1.277 55.959 54.840 -0.265 0.000 0.840 118 L CB -0.589 41.275 42.059 -0.324 0.000 0.981 118 L HN 0.394 nan 8.230 nan 0.000 0.462 119 N N -1.648 116.966 118.700 -0.144 0.000 2.397 119 N HA 0.078 4.815 4.740 -0.006 0.000 0.190 119 N C 0.103 175.573 175.510 -0.066 0.000 1.099 119 N CA -0.397 52.599 53.050 -0.091 0.000 0.876 119 N CB 0.998 39.439 38.487 -0.076 0.000 1.143 119 N HN -0.011 nan 8.380 nan 0.000 0.468 120 L N 0.438 121.620 121.223 -0.068 0.000 2.400 120 L HA 0.488 4.824 4.340 -0.006 0.000 0.264 120 L C 1.460 178.302 176.870 -0.046 0.000 1.061 120 L CA 0.386 55.202 54.840 -0.040 0.000 0.799 120 L CB 0.301 42.354 42.059 -0.009 0.000 1.240 120 L HN 0.298 nan 8.230 nan 0.000 0.461 121 G N 1.019 109.801 108.800 -0.030 0.000 2.582 121 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.288 121 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.288 121 G C -0.117 174.760 174.900 -0.038 0.000 1.247 121 G CA 0.230 45.310 45.100 -0.032 0.000 0.972 121 G HN 0.644 nan 8.290 nan 0.000 0.557 122 D N 2.087 122.462 120.400 -0.042 0.000 2.494 122 D HA 0.368 5.004 4.640 -0.006 0.000 0.217 122 D C 1.381 177.649 176.300 -0.053 0.000 1.153 122 D CA -0.250 53.726 54.000 -0.040 0.000 0.954 122 D CB -0.311 40.469 40.800 -0.033 0.000 1.034 122 D HN 0.658 nan 8.370 nan 0.000 0.518 123 R N 1.737 122.204 120.500 -0.056 0.000 2.537 123 R HA 0.044 4.380 4.340 -0.006 0.000 0.281 123 R C -0.128 176.134 176.300 -0.064 0.000 0.988 123 R CA -0.451 55.605 56.100 -0.072 0.000 1.077 123 R CB 0.374 30.632 30.300 -0.070 0.000 0.932 123 R HN 0.119 nan 8.270 nan 0.000 0.409 124 L N 2.869 124.045 121.223 -0.079 0.000 2.452 124 L HA 0.122 4.458 4.340 -0.006 0.000 0.267 124 L C 0.433 177.290 176.870 -0.022 0.000 1.188 124 L CA 0.283 55.097 54.840 -0.043 0.000 0.821 124 L CB 0.692 42.735 42.059 -0.027 0.000 1.102 124 L HN 0.652 nan 8.230 nan 0.000 0.470 125 K N 4.297 124.704 120.400 0.011 0.000 2.202 125 K HA 0.185 4.501 4.320 -0.006 0.000 0.264 125 K C -1.637 175.007 176.600 0.074 0.000 1.010 125 K CA -1.419 54.883 56.287 0.025 0.000 0.940 125 K CB 0.146 32.661 32.500 0.026 0.000 0.983 125 K HN 0.361 nan 8.250 nan 0.000 0.475 126 P HA -0.256 nan 4.420 nan 0.000 0.217 126 P C 1.382 178.772 177.300 0.150 0.000 1.151 126 P CA 1.965 65.143 63.100 0.129 0.000 0.849 126 P CB -0.076 31.671 31.700 0.078 0.000 0.787 127 H N -0.139 118.987 119.070 0.094 0.000 2.395 127 H HA 0.001 4.554 4.556 -0.006 0.000 0.299 127 H C 1.910 177.285 175.328 0.078 0.000 1.070 127 H CA 1.712 57.804 56.048 0.073 0.000 1.356 127 H CB -1.387 28.403 29.762 0.047 0.000 1.401 127 H HN 0.283 nan 8.280 nan 0.000 0.524 128 E N -0.983 119.269 120.200 0.087 0.000 2.106 128 E HA -0.050 4.296 4.350 -0.006 0.000 0.192 128 E C 1.907 178.587 176.600 0.133 0.000 0.984 128 E CA 0.971 57.420 56.400 0.083 0.000 0.806 128 E CB -0.127 29.606 29.700 0.055 0.000 0.750 128 E HN 0.686 nan 8.360 nan 0.000 0.458 129 F N 1.177 121.147 119.950 0.034 0.000 2.325 129 F HA -0.003 4.520 4.527 -0.006 0.000 0.299 129 F C 2.049 177.943 175.800 0.156 0.000 1.090 129 F CA 0.960 59.016 58.000 0.093 0.000 1.392 129 F CB -0.076 38.948 39.000 0.039 0.000 1.053 129 F HN -0.071 nan 8.300 nan 0.000 0.521 130 A N -0.093 122.770 122.820 0.071 0.000 1.897 130 A HA -0.113 4.203 4.320 -0.006 0.000 0.215 130 A C 2.177 179.727 177.584 -0.057 0.000 1.181 130 A CA 1.470 53.495 52.037 -0.020 0.000 0.620 130 A CB -0.674 18.349 19.000 0.038 0.000 0.821 130 A HN 0.452 nan 8.150 nan 0.000 0.443 131 E N -1.160 119.039 120.200 -0.002 0.000 2.106 131 E HA -0.173 4.173 4.350 -0.006 0.000 0.192 131 E C 1.758 178.344 176.600 -0.023 0.000 0.984 131 E CA 1.237 57.637 56.400 -0.001 0.000 0.806 131 E CB -0.276 29.446 29.700 0.035 0.000 0.750 131 E HN 0.753 nan 8.360 nan 0.000 0.458 132 F N 1.497 121.331 119.950 -0.194 0.000 2.134 132 F HA -0.184 4.339 4.527 -0.006 0.000 0.299 132 F C 1.946 177.568 175.800 -0.296 0.000 1.097 132 F CA 1.118 58.953 58.000 -0.275 0.000 1.264 132 F CB -0.014 38.770 39.000 -0.360 0.000 1.001 132 F HN -0.092 nan 8.300 nan 0.000 0.479 133 L N 0.143 121.021 121.223 -0.574 0.000 2.141 133 L HA -0.101 4.235 4.340 -0.006 0.000 0.209 133 L C 2.774 179.429 176.870 -0.358 0.000 1.094 133 L CA 1.100 55.590 54.840 -0.582 0.000 0.763 133 L CB -1.474 40.334 42.059 -0.419 0.000 0.908 133 L HN 0.352 nan 8.230 nan 0.000 0.437 134 G N 0.061 108.723 108.800 -0.231 0.000 2.470 134 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.220 134 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.220 134 G C 1.537 176.357 174.900 -0.134 0.000 1.121 134 G CA 0.519 45.537 45.100 -0.138 0.000 0.766 134 G HN 0.316 nan 8.290 nan 0.000 0.553 135 I N -0.827 119.632 120.570 -0.185 0.000 2.429 135 I HA 0.054 4.220 4.170 -0.006 0.000 0.247 135 I C 2.383 178.377 176.117 -0.205 0.000 1.099 135 I CA 1.319 62.537 61.300 -0.137 0.000 1.422 135 I CB 0.313 38.289 38.000 -0.040 0.000 1.112 135 I HN 0.133 nan 8.210 nan 0.000 0.430 136 T N -0.785 113.541 114.554 -0.380 0.000 3.043 136 T HA 0.121 4.468 4.350 -0.006 0.000 0.272 136 T C 0.568 175.075 174.700 -0.321 0.000 0.990 136 T CA -0.198 61.683 62.100 -0.365 0.000 0.897 136 T CB 0.005 68.603 68.868 -0.451 0.000 1.111 136 T HN 0.109 nan 8.240 nan 0.000 0.529 137 E N 2.000 122.025 120.200 -0.292 0.000 2.232 137 E HA 0.110 4.456 4.350 -0.006 0.000 0.296 137 E C 1.594 178.138 176.600 -0.093 0.000 1.372 137 E CA -0.068 56.230 56.400 -0.170 0.000 1.527 137 E CB 0.134 29.733 29.700 -0.169 0.000 1.424 137 E HN 0.561 nan 8.360 nan 0.000 0.485 138 T N -0.554 113.959 114.554 -0.068 0.000 2.746 138 T HA -0.171 4.175 4.350 -0.006 0.000 0.267 138 T C 1.111 175.812 174.700 0.001 0.000 1.039 138 T CA 0.855 62.936 62.100 -0.030 0.000 1.142 138 T CB 0.125 68.985 68.868 -0.013 0.000 0.866 138 T HN 0.223 nan 8.240 nan 0.000 0.444 139 E N 0.623 120.841 120.200 0.031 0.000 4.367 139 E HA 0.422 4.768 4.350 -0.006 0.000 0.345 139 E C 1.459 178.068 176.600 0.014 0.000 1.312 139 E CA -0.201 56.216 56.400 0.028 0.000 2.005 139 E CB 0.630 30.357 29.700 0.046 0.000 1.642 139 E HN 0.246 nan 8.360 nan 0.000 0.783 140 K N -1.596 118.815 120.400 0.018 0.000 2.244 140 K HA 0.280 4.597 4.320 -0.006 0.000 0.200 140 K C 0.760 177.375 176.600 0.026 0.000 1.052 140 K CA 0.739 57.035 56.287 0.015 0.000 0.980 140 K CB 0.709 33.217 32.500 0.013 0.000 0.838 140 K HN 0.367 nan 8.250 nan 0.000 0.481 141 G N 0.579 109.403 108.800 0.040 0.000 4.552 141 G HA2 0.157 4.113 3.960 -0.006 0.000 0.281 141 G HA3 0.157 4.113 3.960 -0.006 0.000 0.281 141 G C -0.780 174.170 174.900 0.084 0.000 1.037 141 G CA -0.155 44.981 45.100 0.059 0.000 0.806 141 G HN -0.015 nan 8.290 nan 0.000 0.495 142 Q N 0.375 120.229 119.800 0.090 0.000 2.331 142 Q HA 0.529 4.865 4.340 -0.006 0.000 0.272 142 Q C -1.262 174.809 176.000 0.118 0.000 1.062 142 Q CA -0.944 54.952 55.803 0.154 0.000 0.806 142 Q CB 2.959 31.828 28.738 0.219 0.000 1.312 142 Q HN 0.399 nan 8.270 nan 0.000 0.431 143 I N -1.116 119.517 120.570 0.106 0.000 2.378 143 I HA 0.443 4.609 4.170 -0.006 0.000 0.291 143 I C 0.468 176.480 176.117 -0.175 0.000 0.992 143 I CA -0.233 61.040 61.300 -0.044 0.000 1.154 143 I CB 1.381 39.380 38.000 -0.002 0.000 1.315 143 I HN 0.533 nan 8.210 nan 0.000 0.448 144 R N 4.381 124.613 120.500 -0.446 0.000 2.299 144 R HA -0.073 4.263 4.340 -0.006 0.000 0.197 144 R C 1.013 176.786 176.300 -0.877 0.000 0.971 144 R CA 1.057 56.610 56.100 -0.911 0.000 1.030 144 R CB -0.428 29.367 30.300 -0.841 0.000 0.932 144 R HN 0.959 nan 8.270 nan 0.000 0.477 145 Y N -1.838 118.202 120.300 -0.433 0.000 4.014 145 Y HA -0.431 4.115 4.550 -0.006 0.000 0.369 145 Y C 0.718 176.425 175.900 -0.321 0.000 0.907 145 Y CA 1.757 59.549 58.100 -0.514 0.000 2.612 145 Y CB -1.780 35.936 38.460 -1.240 0.000 1.066 145 Y HN 0.090 nan 8.280 nan 0.000 0.547 146 D N 0.824 120.936 120.400 -0.479 0.000 2.219 146 D HA -0.103 4.533 4.640 -0.006 0.000 0.205 146 D C 1.337 177.575 176.300 -0.103 0.000 0.970 146 D CA 1.310 55.174 54.000 -0.225 0.000 0.851 146 D CB -0.232 40.390 40.800 -0.296 0.000 0.943 146 D HN 0.655 nan 8.370 nan 0.000 0.488 147 N N 0.314 118.934 118.700 -0.132 0.000 2.166 147 N HA -0.132 4.604 4.740 -0.006 0.000 0.186 147 N C 1.487 177.029 175.510 0.055 0.000 1.019 147 N CA 0.461 53.476 53.050 -0.058 0.000 0.856 147 N CB -0.482 37.944 38.487 -0.101 0.000 0.993 147 N HN 0.269 nan 8.380 nan 0.000 0.426 148 F N 0.941 120.878 119.950 -0.022 0.000 2.098 148 F HA 0.055 4.579 4.527 -0.006 0.000 0.294 148 F C 1.930 177.844 175.800 0.190 0.000 1.107 148 F CA 0.910 58.979 58.000 0.115 0.000 1.234 148 F CB -0.085 39.082 39.000 0.278 0.000 1.002 148 F HN -0.085 nan 8.300 nan 0.000 0.472 149 I N 1.060 121.621 120.570 -0.015 0.000 2.163 149 I HA -0.376 3.791 4.170 -0.006 0.000 0.243 149 I C 1.751 177.895 176.117 0.044 0.000 1.085 149 I CA 2.115 63.409 61.300 -0.010 0.000 1.347 149 I CB -0.816 37.300 38.000 0.194 0.000 1.044 149 I HN 0.257 nan 8.210 nan 0.000 0.408 150 N N -0.137 118.586 118.700 0.039 0.000 2.443 150 N HA -0.125 4.612 4.740 -0.006 0.000 0.184 150 N C 1.302 176.817 175.510 0.008 0.000 1.037 150 N CA 1.339 54.420 53.050 0.052 0.000 0.896 150 N CB -0.028 38.472 38.487 0.022 0.000 0.959 150 N HN 0.389 nan 8.380 nan 0.000 0.442 151 T N -0.084 114.439 114.554 -0.052 0.000 3.072 151 T HA 0.030 4.377 4.350 -0.006 0.000 0.266 151 T C 1.593 176.212 174.700 -0.135 0.000 1.127 151 T CA 0.714 62.775 62.100 -0.066 0.000 1.107 151 T CB 0.118 68.968 68.868 -0.030 0.000 0.910 151 T HN 0.249 nan 8.240 nan 0.000 0.513 152 M N -0.349 119.120 119.600 -0.219 0.000 2.538 152 M HA 0.328 4.804 4.480 -0.006 0.000 0.259 152 M C -0.600 175.293 176.300 -0.679 0.000 1.217 152 M CA 0.511 55.532 55.300 -0.465 0.000 1.131 152 M CB 0.986 33.212 32.600 -0.624 0.000 1.382 152 M HN 0.087 nan 8.290 nan 0.000 0.520 153 F N 0.110 120.030 119.950 -0.050 0.000 2.550 153 F HA 0.357 4.880 4.527 -0.006 0.000 0.348 153 F C 0.088 175.883 175.800 -0.008 0.000 1.219 153 F CA -0.920 57.070 58.000 -0.016 0.000 1.203 153 F CB -0.011 38.982 39.000 -0.012 0.000 1.436 153 F HN -0.203 nan 8.300 nan 0.000 0.541 154 T N 0.000 114.614 114.554 0.101 0.000 3.816 154 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 154 T CA 0.000 62.145 62.100 0.076 0.000 1.349 154 T CB 0.000 68.894 68.868 0.043 0.000 0.612 154 T HN 0.000 nan 8.240 nan 0.000 0.658