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 3ge4_1_H DATA FIRST_RESID 6 DATA SEQUENCE SMHATRNDLP SNTKTTMIAL LNENLAATID LALITKQAHW NLKGPQFIAV DATA SEQUENCE HEMLDGFRAE LDDHVDTIAE RAVQIGGTAY GTTQVVVKES RLKPYPTDIY DATA SEQUENCE AVHDHLVALI ERYGDVANLV RKSIKDADDA GDDDTADIFT AASRSLDKAL DATA SEQUENCE WFLEAHVQES N 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.641 174.600 0.069 0.000 1.055 6 S CA 0.000 58.243 58.200 0.072 0.000 1.107 6 S CB 0.000 63.295 63.200 0.158 0.000 0.593 7 M N 2.108 121.705 119.600 -0.005 0.000 2.537 7 M HA 0.621 5.091 4.480 -0.016 0.000 0.324 7 M C -0.740 175.494 176.300 -0.110 0.000 1.187 7 M CA 0.047 55.356 55.300 0.015 0.000 0.993 7 M CB 1.005 33.606 32.600 0.001 0.000 1.666 7 M HN 0.326 nan 8.290 nan 0.000 0.461 8 H N -0.485 118.582 119.070 -0.004 0.000 2.747 8 H HA 0.687 5.233 4.556 -0.016 0.000 0.371 8 H C -0.374 174.951 175.328 -0.006 0.000 1.161 8 H CA -0.595 55.449 56.048 -0.006 0.000 1.167 8 H CB 1.615 31.370 29.762 -0.012 0.000 1.732 8 H HN 0.855 nan 8.280 nan 0.000 0.544 9 A N 1.542 124.422 122.820 0.101 0.000 2.477 9 A HA 0.450 4.760 4.320 -0.016 0.000 0.246 9 A C 0.207 177.824 177.584 0.055 0.000 1.078 9 A CA 0.494 52.564 52.037 0.054 0.000 0.770 9 A CB 0.022 19.043 19.000 0.034 0.000 1.011 9 A HN 0.591 nan 8.150 nan 0.000 0.494 10 T N 0.759 115.332 114.554 0.033 0.000 2.916 10 T HA 0.415 4.755 4.350 -0.016 0.000 0.305 10 T C 0.842 175.549 174.700 0.011 0.000 1.119 10 T CA -0.743 61.369 62.100 0.020 0.000 1.008 10 T CB 0.964 69.841 68.868 0.015 0.000 1.129 10 T HN 0.570 nan 8.240 nan 0.000 0.480 11 R N 2.025 122.528 120.500 0.006 0.000 2.237 11 R HA 0.045 4.375 4.340 -0.016 0.000 0.219 11 R C 0.843 177.143 176.300 0.000 0.000 1.080 11 R CA 0.122 56.224 56.100 0.003 0.000 0.995 11 R CB -0.680 29.620 30.300 0.000 0.000 0.875 11 R HN 0.575 nan 8.270 nan 0.000 0.462 12 N N 3.016 121.716 118.700 -0.000 0.000 2.374 12 N HA -0.121 4.610 4.740 -0.016 0.000 0.269 12 N C -0.084 175.426 175.510 -0.001 0.000 1.310 12 N CA 0.419 53.468 53.050 -0.003 0.000 0.877 12 N CB 0.638 39.122 38.487 -0.005 0.000 1.096 12 N HN 0.115 nan 8.380 nan 0.000 0.484 13 D N 3.774 124.173 120.400 -0.002 0.000 2.395 13 D HA 0.035 4.666 4.640 -0.016 0.000 0.226 13 D C 0.715 177.015 176.300 -0.000 0.000 1.146 13 D CA -0.307 53.693 54.000 -0.000 0.000 0.830 13 D CB -0.450 40.349 40.800 -0.001 0.000 0.958 13 D HN 0.390 nan 8.370 nan 0.000 0.501 14 L N 0.713 121.935 121.223 -0.001 0.000 2.543 14 L HA 0.075 4.405 4.340 -0.016 0.000 0.285 14 L C -1.779 175.093 176.870 0.003 0.000 1.236 14 L CA -1.037 53.803 54.840 0.000 0.000 0.871 14 L CB 0.150 42.208 42.059 -0.001 0.000 1.121 14 L HN -0.114 nan 8.230 nan 0.000 0.501 15 P HA 0.011 nan 4.420 nan 0.000 0.266 15 P C 0.400 177.704 177.300 0.008 0.000 1.195 15 P CA 0.078 63.181 63.100 0.005 0.000 0.768 15 P CB 0.747 32.451 31.700 0.006 0.000 0.838 16 S N 2.345 118.049 115.700 0.008 0.000 2.381 16 S HA -0.227 4.234 4.470 -0.016 0.000 0.230 16 S C 1.625 176.233 174.600 0.012 0.000 1.052 16 S CA 2.019 60.225 58.200 0.010 0.000 1.068 16 S CB -0.860 62.345 63.200 0.008 0.000 0.918 16 S HN 0.705 nan 8.310 nan 0.000 0.448 17 N N 0.946 119.653 118.700 0.011 0.000 2.331 17 N HA -0.061 4.670 4.740 -0.016 0.000 0.180 17 N C 1.320 176.840 175.510 0.017 0.000 1.019 17 N CA 1.523 54.581 53.050 0.013 0.000 0.881 17 N CB -1.206 37.288 38.487 0.011 0.000 0.972 17 N HN 0.305 nan 8.380 nan 0.000 0.435 18 T N 1.301 115.864 114.554 0.015 0.000 2.737 18 T HA -0.032 4.308 4.350 -0.016 0.000 0.265 18 T C 1.728 176.441 174.700 0.021 0.000 1.038 18 T CA 1.228 63.339 62.100 0.018 0.000 1.144 18 T CB -0.047 68.829 68.868 0.014 0.000 0.866 18 T HN 0.348 nan 8.240 nan 0.000 0.434 19 K N 0.903 121.314 120.400 0.018 0.000 2.032 19 K HA -0.136 4.174 4.320 -0.016 0.000 0.209 19 K C 2.771 179.389 176.600 0.030 0.000 1.048 19 K CA 1.894 58.193 56.287 0.020 0.000 0.927 19 K CB -0.508 32.003 32.500 0.018 0.000 0.712 19 K HN 0.524 nan 8.250 nan 0.000 0.441 20 T N -1.349 113.223 114.554 0.029 0.000 2.777 20 T HA -0.097 4.243 4.350 -0.016 0.000 0.266 20 T C 2.091 176.816 174.700 0.040 0.000 1.040 20 T CA 1.685 63.807 62.100 0.035 0.000 1.141 20 T CB -0.609 68.275 68.868 0.028 0.000 0.868 20 T HN 0.046 nan 8.240 nan 0.000 0.444 21 T N 2.109 116.684 114.554 0.036 0.000 2.777 21 T HA 0.091 4.431 4.350 -0.016 0.000 0.266 21 T C 2.020 176.755 174.700 0.058 0.000 1.040 21 T CA 1.082 63.207 62.100 0.041 0.000 1.141 21 T CB -0.261 68.627 68.868 0.034 0.000 0.868 21 T HN 0.191 nan 8.240 nan 0.000 0.444 22 M N 0.581 120.216 119.600 0.057 0.000 2.200 22 M HA 0.137 4.608 4.480 -0.016 0.000 0.265 22 M C 2.289 178.636 176.300 0.079 0.000 1.066 22 M CA 1.089 56.434 55.300 0.074 0.000 1.127 22 M CB -1.133 31.494 32.600 0.045 0.000 1.379 22 M HN 0.265 nan 8.290 nan 0.000 0.420 23 I N 0.387 120.995 120.570 0.065 0.000 2.208 23 I HA -0.289 3.872 4.170 -0.016 0.000 0.245 23 I C 2.607 178.787 176.117 0.104 0.000 1.097 23 I CA 1.370 62.717 61.300 0.077 0.000 1.363 23 I CB -0.560 37.484 38.000 0.075 0.000 1.051 23 I HN 0.218 nan 8.210 nan 0.000 0.413 24 A N 0.472 123.347 122.820 0.091 0.000 1.877 24 A HA -0.204 4.106 4.320 -0.016 0.000 0.216 24 A C 2.235 179.873 177.584 0.089 0.000 1.186 24 A CA 1.473 53.560 52.037 0.082 0.000 0.620 24 A CB -0.811 18.220 19.000 0.052 0.000 0.822 24 A HN 0.363 nan 8.150 nan 0.000 0.443 25 L N -0.196 121.089 121.223 0.103 0.000 2.017 25 L HA -0.109 4.222 4.340 -0.016 0.000 0.208 25 L C 2.322 179.325 176.870 0.221 0.000 1.073 25 L CA 1.667 56.584 54.840 0.128 0.000 0.745 25 L CB -0.599 41.558 42.059 0.163 0.000 0.894 25 L HN 0.407 nan 8.230 nan 0.000 0.432 26 L N -0.457 120.924 121.223 0.263 0.000 2.012 26 L HA -0.240 4.090 4.340 -0.016 0.000 0.210 26 L C 2.363 179.344 176.870 0.185 0.000 1.073 26 L CA 1.416 56.417 54.840 0.269 0.000 0.748 26 L CB -0.779 41.349 42.059 0.114 0.000 0.891 26 L HN 0.377 nan 8.230 nan 0.000 0.431 27 N N -0.343 118.446 118.700 0.149 0.000 2.244 27 N HA -0.214 4.516 4.740 -0.016 0.000 0.183 27 N C 1.770 177.341 175.510 0.102 0.000 1.016 27 N CA 1.093 54.231 53.050 0.146 0.000 0.866 27 N CB -0.027 38.585 38.487 0.208 0.000 0.980 27 N HN 0.448 nan 8.380 nan 0.000 0.430 28 E N 0.981 121.226 120.200 0.075 0.000 2.077 28 E HA -0.102 4.239 4.350 -0.016 0.000 0.193 28 E C 1.371 177.980 176.600 0.014 0.000 0.989 28 E CA 0.831 57.247 56.400 0.028 0.000 0.800 28 E CB 0.081 29.782 29.700 0.002 0.000 0.746 28 E HN 0.329 nan 8.360 nan 0.000 0.452 29 N N 0.612 119.332 118.700 0.034 0.000 2.244 29 N HA -0.142 4.588 4.740 -0.016 0.000 0.183 29 N C 2.007 177.551 175.510 0.057 0.000 1.016 29 N CA 0.608 53.671 53.050 0.022 0.000 0.866 29 N CB -0.105 38.416 38.487 0.055 0.000 0.980 29 N HN 0.176 nan 8.380 nan 0.000 0.430 30 L N 1.622 122.898 121.223 0.089 0.000 2.046 30 L HA -0.059 4.272 4.340 -0.016 0.000 0.208 30 L C 2.258 179.155 176.870 0.045 0.000 1.077 30 L CA 1.482 56.366 54.840 0.073 0.000 0.747 30 L CB -0.799 41.311 42.059 0.085 0.000 0.896 30 L HN 0.046 nan 8.230 nan 0.000 0.432 31 A N -0.678 122.167 122.820 0.042 0.000 1.898 31 A HA -0.050 4.261 4.320 -0.016 0.000 0.216 31 A C 2.434 180.017 177.584 -0.001 0.000 1.181 31 A CA 1.669 53.721 52.037 0.025 0.000 0.620 31 A CB -1.106 17.908 19.000 0.024 0.000 0.819 31 A HN 0.557 nan 8.150 nan 0.000 0.442 32 A N -0.194 122.617 122.820 -0.016 0.000 1.902 32 A HA -0.098 4.213 4.320 -0.016 0.000 0.217 32 A C 2.446 179.990 177.584 -0.068 0.000 1.181 32 A CA 2.531 54.540 52.037 -0.047 0.000 0.623 32 A CB -1.320 17.642 19.000 -0.064 0.000 0.818 32 A HN 0.728 nan 8.150 nan 0.000 0.443 33 T N -1.735 112.789 114.554 -0.049 0.000 2.857 33 T HA 0.018 4.358 4.350 -0.016 0.000 0.266 33 T C 1.833 176.503 174.700 -0.051 0.000 1.048 33 T CA 1.247 63.310 62.100 -0.062 0.000 1.139 33 T CB -0.520 68.337 68.868 -0.017 0.000 0.874 33 T HN 0.320 nan 8.240 nan 0.000 0.455 34 I N 1.897 122.454 120.570 -0.022 0.000 2.226 34 I HA -0.123 4.037 4.170 -0.016 0.000 0.245 34 I C 2.663 178.762 176.117 -0.030 0.000 1.100 34 I CA 1.696 62.987 61.300 -0.016 0.000 1.374 34 I CB -0.452 37.552 38.000 0.007 0.000 1.057 34 I HN 0.218 nan 8.210 nan 0.000 0.413 35 D N 0.993 121.373 120.400 -0.032 0.000 2.097 35 D HA -0.202 4.429 4.640 -0.016 0.000 0.195 35 D C 2.045 178.301 176.300 -0.073 0.000 0.989 35 D CA 1.240 55.220 54.000 -0.034 0.000 0.827 35 D CB -0.073 40.714 40.800 -0.023 0.000 0.966 35 D HN 0.101 nan 8.370 nan 0.000 0.456 36 L N 0.387 121.540 121.223 -0.118 0.000 2.083 36 L HA -0.029 4.302 4.340 -0.016 0.000 0.209 36 L C 2.211 178.983 176.870 -0.164 0.000 1.083 36 L CA 1.904 56.624 54.840 -0.199 0.000 0.752 36 L CB -0.878 40.973 42.059 -0.348 0.000 0.899 36 L HN 0.072 nan 8.230 nan 0.000 0.433 37 A N -1.098 121.653 122.820 -0.115 0.000 1.902 37 A HA -0.172 4.138 4.320 -0.016 0.000 0.217 37 A C 2.126 179.644 177.584 -0.110 0.000 1.181 37 A CA 1.853 53.838 52.037 -0.087 0.000 0.623 37 A CB -0.745 18.222 19.000 -0.055 0.000 0.818 37 A HN 0.388 nan 8.150 nan 0.000 0.443 38 L N -0.378 120.792 121.223 -0.088 0.000 2.093 38 L HA -0.061 4.270 4.340 -0.016 0.000 0.208 38 L C 2.343 179.120 176.870 -0.156 0.000 1.085 38 L CA 1.283 56.074 54.840 -0.082 0.000 0.755 38 L CB -0.532 41.520 42.059 -0.011 0.000 0.904 38 L HN 0.379 nan 8.230 nan 0.000 0.435 39 I N -1.158 119.305 120.570 -0.178 0.000 2.208 39 I HA -0.343 3.817 4.170 -0.016 0.000 0.245 39 I C 2.278 178.156 176.117 -0.398 0.000 1.097 39 I CA 1.540 62.635 61.300 -0.341 0.000 1.363 39 I CB -0.497 37.321 38.000 -0.304 0.000 1.051 39 I HN 0.266 nan 8.210 nan 0.000 0.413 40 T N 0.485 114.905 114.554 -0.223 0.000 2.684 40 T HA -0.171 4.170 4.350 -0.016 0.000 0.267 40 T C 1.995 176.494 174.700 -0.335 0.000 1.036 40 T CA 1.125 63.137 62.100 -0.147 0.000 1.148 40 T CB -0.091 68.787 68.868 0.017 0.000 0.863 40 T HN 0.154 nan 8.240 nan 0.000 0.436 41 K N 0.858 120.965 120.400 -0.487 0.000 2.097 41 K HA -0.043 4.268 4.320 -0.016 0.000 0.205 41 K C 2.443 178.397 176.600 -1.077 0.000 1.050 41 K CA 1.069 56.789 56.287 -0.946 0.000 0.938 41 K CB -0.432 31.417 32.500 -1.085 0.000 0.718 41 K HN 0.302 nan 8.250 nan 0.000 0.442 42 Q N 0.970 120.447 119.800 -0.537 0.000 2.077 42 Q HA -0.134 4.197 4.340 -0.016 0.000 0.206 42 Q C 1.834 177.796 176.000 -0.065 0.000 0.989 42 Q CA 2.274 58.014 55.803 -0.105 0.000 0.853 42 Q CB -0.394 28.317 28.738 -0.046 0.000 0.907 42 Q HN 0.255 nan 8.270 nan 0.000 0.418 43 A N -0.533 122.147 122.820 -0.233 0.000 1.858 43 A HA -0.240 4.071 4.320 -0.016 0.000 0.216 43 A C 2.044 179.439 177.584 -0.315 0.000 1.190 43 A CA 1.913 53.762 52.037 -0.314 0.000 0.617 43 A CB -1.282 17.610 19.000 -0.180 0.000 0.827 43 A HN 0.765 nan 8.150 nan 0.000 0.443 44 H N -1.782 117.061 119.070 -0.379 0.000 2.319 44 H HA -0.228 4.319 4.556 -0.016 0.000 0.297 44 H C 1.828 177.169 175.328 0.022 0.000 1.097 44 H CA 2.493 58.348 56.048 -0.321 0.000 1.285 44 H CB -0.225 29.191 29.762 -0.577 0.000 1.368 44 H HN 0.627 nan 8.280 nan 0.000 0.495 45 W N 0.502 121.835 121.300 0.055 0.000 2.418 45 W HA 0.003 4.655 4.660 -0.014 0.000 0.292 45 W C 1.379 177.955 176.519 0.094 0.000 1.213 45 W CA 0.652 58.040 57.345 0.071 0.000 1.283 45 W CB -0.513 29.021 29.460 0.124 0.000 1.119 45 W HN 0.380 nan 8.180 nan 0.000 0.542 46 N N 0.549 119.419 118.700 0.283 0.000 2.236 46 N HA 0.055 4.785 4.740 -0.016 0.000 0.196 46 N C 0.696 176.357 175.510 0.253 0.000 1.114 46 N CA 0.059 53.284 53.050 0.292 0.000 0.859 46 N CB 0.458 39.138 38.487 0.322 0.000 0.982 46 N HN 0.147 nan 8.380 nan 0.000 0.493 47 L N -0.520 120.756 121.223 0.088 0.000 2.439 47 L HA 0.421 4.751 4.340 -0.016 0.000 0.269 47 L C -0.496 176.576 176.870 0.336 0.000 1.179 47 L CA -0.096 54.837 54.840 0.155 0.000 0.828 47 L CB 0.597 42.656 42.059 0.000 0.000 1.106 47 L HN -0.220 nan 8.230 nan 0.000 0.467 48 K N 2.645 123.229 120.400 0.307 0.000 2.525 48 K HA 0.815 5.125 4.320 -0.016 0.000 0.254 48 K C -0.529 176.179 176.600 0.180 0.000 0.934 48 K CA -0.417 55.984 56.287 0.190 0.000 0.802 48 K CB 2.187 34.763 32.500 0.127 0.000 1.295 48 K HN 1.098 nan 8.250 nan 0.000 0.433 49 G N 1.528 110.406 108.800 0.129 0.000 2.359 49 G HA2 -0.036 3.914 3.960 -0.016 0.000 0.303 49 G HA3 -0.036 3.914 3.960 -0.016 0.000 0.303 49 G C -2.630 172.340 174.900 0.117 0.000 1.293 49 G CA -0.992 44.173 45.100 0.109 0.000 0.964 49 G HN 0.327 nan 8.290 nan 0.000 0.531 50 P HA 0.008 nan 4.420 nan 0.000 0.220 50 P C 1.216 178.570 177.300 0.091 0.000 1.148 50 P CA 1.284 64.430 63.100 0.076 0.000 0.803 50 P CB 0.070 31.803 31.700 0.056 0.000 0.782 51 Q N -2.097 117.761 119.800 0.096 0.000 2.212 51 Q HA 0.136 4.466 4.340 -0.016 0.000 0.213 51 Q C 1.190 177.227 176.000 0.062 0.000 0.874 51 Q CA -0.330 55.515 55.803 0.070 0.000 0.965 51 Q CB -0.661 28.108 28.738 0.051 0.000 1.074 51 Q HN 0.165 nan 8.270 nan 0.000 0.473 52 F N 1.232 121.174 119.950 -0.013 0.000 2.043 52 F HA -0.314 4.204 4.527 -0.015 0.000 0.297 52 F C 1.639 177.425 175.800 -0.024 0.000 1.118 52 F CA 1.661 59.642 58.000 -0.031 0.000 1.202 52 F CB -0.119 38.847 39.000 -0.058 0.000 0.965 52 F HN 0.246 nan 8.300 nan 0.000 0.482 53 I N 0.688 121.147 120.570 -0.185 0.000 2.286 53 I HA -0.057 4.103 4.170 -0.016 0.000 0.245 53 I C 2.384 178.368 176.117 -0.221 0.000 1.104 53 I CA 1.581 62.694 61.300 -0.312 0.000 1.397 53 I CB -1.129 36.874 38.000 0.005 0.000 1.072 53 I HN 0.235 nan 8.210 nan 0.000 0.417 54 A N -0.369 122.372 122.820 -0.131 0.000 1.877 54 A HA -0.137 4.173 4.320 -0.016 0.000 0.216 54 A C 2.342 179.825 177.584 -0.170 0.000 1.186 54 A CA 2.171 54.142 52.037 -0.109 0.000 0.620 54 A CB -1.184 17.782 19.000 -0.055 0.000 0.822 54 A HN 0.298 nan 8.150 nan 0.000 0.443 55 V N -0.576 119.213 119.914 -0.209 0.000 2.379 55 V HA -0.232 3.878 4.120 -0.016 0.000 0.245 55 V C 2.419 178.340 176.094 -0.288 0.000 1.044 55 V CA 2.332 64.462 62.300 -0.282 0.000 1.036 55 V CB -1.087 30.562 31.823 -0.290 0.000 0.664 55 V HN 0.837 nan 8.190 nan 0.000 0.453 56 H N 0.987 119.774 119.070 -0.471 0.000 2.289 56 H HA -0.210 4.336 4.556 -0.016 0.000 0.296 56 H C 2.285 177.507 175.328 -0.176 0.000 1.091 56 H CA 2.495 58.261 56.048 -0.470 0.000 1.274 56 H CB 0.004 29.168 29.762 -0.997 0.000 1.364 56 H HN 0.529 nan 8.280 nan 0.000 0.490 57 E N -0.248 119.836 120.200 -0.193 0.000 2.072 57 E HA -0.189 4.152 4.350 -0.016 0.000 0.191 57 E C 2.407 178.864 176.600 -0.239 0.000 0.985 57 E CA 1.023 57.319 56.400 -0.174 0.000 0.801 57 E CB -0.162 29.484 29.700 -0.091 0.000 0.750 57 E HN 0.547 nan 8.360 nan 0.000 0.452 58 M N 0.888 120.316 119.600 -0.287 0.000 2.106 58 M HA -0.209 4.261 4.480 -0.016 0.000 0.259 58 M C 2.023 177.902 176.300 -0.701 0.000 1.068 58 M CA 1.524 56.577 55.300 -0.412 0.000 1.100 58 M CB -0.017 32.324 32.600 -0.431 0.000 1.351 58 M HN 0.100 nan 8.290 nan 0.000 0.404 59 L N -0.242 120.599 121.223 -0.636 0.000 2.201 59 L HA -0.211 4.119 4.340 -0.016 0.000 0.212 59 L C 1.853 178.465 176.870 -0.431 0.000 1.105 59 L CA 0.846 55.325 54.840 -0.602 0.000 0.775 59 L CB -0.838 40.998 42.059 -0.372 0.000 0.913 59 L HN 0.274 nan 8.230 nan 0.000 0.440 60 D N 0.207 120.340 120.400 -0.445 0.000 2.117 60 D HA -0.125 4.505 4.640 -0.016 0.000 0.198 60 D C 2.159 178.338 176.300 -0.202 0.000 0.982 60 D CA 1.403 55.159 54.000 -0.406 0.000 0.828 60 D CB -0.265 40.301 40.800 -0.389 0.000 0.967 60 D HN 0.288 nan 8.370 nan 0.000 0.464 61 G N 0.210 108.918 108.800 -0.153 0.000 2.446 61 G HA2 -0.268 3.683 3.960 -0.016 0.000 0.217 61 G HA3 -0.268 3.683 3.960 -0.016 0.000 0.217 61 G C 1.395 176.380 174.900 0.142 0.000 1.168 61 G CA 0.360 45.455 45.100 -0.010 0.000 0.771 61 G HN 0.151 nan 8.290 nan 0.000 0.551 62 F N 1.212 121.129 119.950 -0.056 0.000 2.095 62 F HA -0.022 4.495 4.527 -0.016 0.000 0.298 62 F C 2.667 178.463 175.800 -0.007 0.000 1.104 62 F CA 1.232 59.228 58.000 -0.007 0.000 1.232 62 F CB -0.943 38.064 39.000 0.013 0.000 0.987 62 F HN 0.121 nan 8.300 nan 0.000 0.475 63 R N 0.988 121.557 120.500 0.114 0.000 2.096 63 R HA -0.055 4.276 4.340 -0.016 0.000 0.235 63 R C 2.133 178.428 176.300 -0.009 0.000 1.127 63 R CA 1.582 57.684 56.100 0.002 0.000 0.968 63 R CB -1.011 29.209 30.300 -0.134 0.000 0.861 63 R HN 0.142 nan 8.270 nan 0.000 0.440 64 A N 0.446 123.256 122.820 -0.017 0.000 1.930 64 A HA -0.138 4.172 4.320 -0.016 0.000 0.217 64 A C 1.968 179.539 177.584 -0.023 0.000 1.175 64 A CA 1.646 53.667 52.037 -0.027 0.000 0.627 64 A CB -0.439 18.542 19.000 -0.031 0.000 0.815 64 A HN 0.550 nan 8.150 nan 0.000 0.443 65 E N -0.074 120.137 120.200 0.018 0.000 2.047 65 E HA -0.120 4.220 4.350 -0.016 0.000 0.191 65 E C 1.939 178.554 176.600 0.025 0.000 0.987 65 E CA 1.100 57.504 56.400 0.007 0.000 0.799 65 E CB -0.303 29.450 29.700 0.089 0.000 0.752 65 E HN 0.594 nan 8.360 nan 0.000 0.449 66 L N 1.328 122.599 121.223 0.079 0.000 2.042 66 L HA -0.237 4.094 4.340 -0.016 0.000 0.210 66 L C 1.973 178.859 176.870 0.027 0.000 1.076 66 L CA 1.025 55.912 54.840 0.078 0.000 0.749 66 L CB -0.415 41.665 42.059 0.034 0.000 0.893 66 L HN 0.122 nan 8.230 nan 0.000 0.432 67 D N -0.036 120.356 120.400 -0.014 0.000 2.123 67 D HA -0.190 4.441 4.640 -0.016 0.000 0.196 67 D C 1.797 178.063 176.300 -0.058 0.000 0.992 67 D CA 1.262 55.244 54.000 -0.031 0.000 0.833 67 D CB -0.251 40.526 40.800 -0.038 0.000 0.954 67 D HN 0.294 nan 8.370 nan 0.000 0.455 68 D N -0.311 120.014 120.400 -0.125 0.000 2.117 68 D HA -0.121 4.510 4.640 -0.016 0.000 0.197 68 D C 1.998 178.174 176.300 -0.208 0.000 0.987 68 D CA 0.877 54.758 54.000 -0.198 0.000 0.829 68 D CB -0.305 40.314 40.800 -0.302 0.000 0.961 68 D HN 0.385 nan 8.370 nan 0.000 0.460 69 H N 0.079 119.142 119.070 -0.012 0.000 2.389 69 H HA -0.006 4.540 4.556 -0.016 0.000 0.299 69 H C 2.405 177.732 175.328 -0.002 0.000 1.081 69 H CA 0.436 56.481 56.048 -0.005 0.000 1.345 69 H CB -0.407 29.356 29.762 0.002 0.000 1.393 69 H HN 0.015 nan 8.280 nan 0.000 0.520 70 V N 1.517 121.487 119.914 0.094 0.000 2.287 70 V HA -0.249 3.862 4.120 -0.016 0.000 0.248 70 V C 2.131 178.239 176.094 0.025 0.000 1.053 70 V CA 2.085 64.416 62.300 0.051 0.000 1.027 70 V CB -0.331 31.507 31.823 0.025 0.000 0.646 70 V HN 0.347 nan 8.190 nan 0.000 0.447 71 D N -0.254 120.146 120.400 -0.001 0.000 2.117 71 D HA -0.136 4.494 4.640 -0.016 0.000 0.197 71 D C 2.294 178.583 176.300 -0.018 0.000 0.987 71 D CA 1.938 55.928 54.000 -0.017 0.000 0.829 71 D CB -0.388 40.392 40.800 -0.034 0.000 0.961 71 D HN 0.431 nan 8.370 nan 0.000 0.460 72 T N 1.006 115.554 114.554 -0.011 0.000 2.746 72 T HA -0.068 4.273 4.350 -0.016 0.000 0.267 72 T C 2.260 176.942 174.700 -0.031 0.000 1.039 72 T CA 0.562 62.652 62.100 -0.017 0.000 1.142 72 T CB -0.122 68.752 68.868 0.009 0.000 0.866 72 T HN 0.150 nan 8.240 nan 0.000 0.444 73 I N 1.279 121.848 120.570 -0.001 0.000 2.202 73 I HA -0.153 4.007 4.170 -0.016 0.000 0.242 73 I C 2.949 179.057 176.117 -0.015 0.000 1.091 73 I CA 1.110 62.401 61.300 -0.015 0.000 1.368 73 I CB -0.494 37.554 38.000 0.080 0.000 1.058 73 I HN 0.187 nan 8.210 nan 0.000 0.410 74 A N 0.493 123.312 122.820 -0.002 0.000 1.883 74 A HA -0.244 4.067 4.320 -0.016 0.000 0.217 74 A C 2.204 179.766 177.584 -0.038 0.000 1.186 74 A CA 1.846 53.874 52.037 -0.014 0.000 0.624 74 A CB -0.667 18.324 19.000 -0.016 0.000 0.822 74 A HN 0.458 nan 8.150 nan 0.000 0.444 75 E N -1.128 119.047 120.200 -0.041 0.000 2.150 75 E HA -0.200 4.141 4.350 -0.016 0.000 0.193 75 E C 2.239 178.806 176.600 -0.054 0.000 0.985 75 E CA 1.097 57.467 56.400 -0.050 0.000 0.814 75 E CB -0.101 29.571 29.700 -0.046 0.000 0.752 75 E HN 0.489 nan 8.360 nan 0.000 0.466 76 R N 1.340 121.802 120.500 -0.063 0.000 2.075 76 R HA -0.081 4.250 4.340 -0.016 0.000 0.232 76 R C 2.023 178.288 176.300 -0.058 0.000 1.126 76 R CA 1.588 57.642 56.100 -0.076 0.000 0.963 76 R CB -0.622 29.603 30.300 -0.125 0.000 0.858 76 R HN 0.128 nan 8.270 nan 0.000 0.435 77 A N -0.196 122.597 122.820 -0.044 0.000 1.908 77 A HA -0.117 4.194 4.320 -0.016 0.000 0.218 77 A C 2.305 179.872 177.584 -0.028 0.000 1.181 77 A CA 1.882 53.907 52.037 -0.021 0.000 0.627 77 A CB -0.736 18.263 19.000 -0.002 0.000 0.818 77 A HN 0.195 nan 8.150 nan 0.000 0.445 78 V N -0.273 119.613 119.914 -0.047 0.000 2.358 78 V HA -0.307 3.804 4.120 -0.016 0.000 0.246 78 V C 2.590 178.660 176.094 -0.041 0.000 1.047 78 V CA 2.184 64.452 62.300 -0.054 0.000 1.035 78 V CB -0.982 30.796 31.823 -0.075 0.000 0.658 78 V HN 0.641 nan 8.190 nan 0.000 0.452 79 Q N 0.035 119.811 119.800 -0.041 0.000 2.135 79 Q HA -0.159 4.171 4.340 -0.016 0.000 0.204 79 Q C 1.953 177.940 176.000 -0.022 0.000 0.981 79 Q CA 2.027 57.809 55.803 -0.035 0.000 0.856 79 Q CB -0.278 28.436 28.738 -0.040 0.000 0.902 79 Q HN 0.872 nan 8.270 nan 0.000 0.425 80 I N -4.359 116.200 120.570 -0.017 0.000 3.806 80 I HA 0.376 4.536 4.170 -0.016 0.000 0.321 80 I C 0.770 176.893 176.117 0.011 0.000 1.315 80 I CA 0.548 61.845 61.300 -0.006 0.000 1.148 80 I CB 0.032 38.027 38.000 -0.009 0.000 1.028 80 I HN 0.195 nan 8.210 nan 0.000 0.415 81 G N 0.708 109.518 108.800 0.016 0.000 2.163 81 G HA2 -0.166 3.785 3.960 -0.016 0.000 0.213 81 G HA3 -0.166 3.785 3.960 -0.016 0.000 0.213 81 G C 0.394 175.332 174.900 0.065 0.000 0.991 81 G CA -0.306 44.822 45.100 0.046 0.000 0.653 81 G HN 0.817 nan 8.290 nan 0.000 0.518 82 G N -1.112 107.710 108.800 0.037 0.000 2.642 82 G HA2 0.668 4.618 3.960 -0.016 0.000 0.291 82 G HA3 0.668 4.618 3.960 -0.016 0.000 0.291 82 G C -0.356 174.538 174.900 -0.011 0.000 1.345 82 G CA 0.336 45.458 45.100 0.038 0.000 1.043 82 G HN 0.545 nan 8.290 nan 0.000 0.528 83 T N 0.149 114.662 114.554 -0.069 0.000 2.823 83 T HA 0.608 4.949 4.350 -0.016 0.000 0.279 83 T C 0.090 174.534 174.700 -0.427 0.000 0.998 83 T CA -0.041 61.885 62.100 -0.289 0.000 0.994 83 T CB 1.533 70.138 68.868 -0.439 0.000 0.960 83 T HN 0.792 nan 8.240 nan 0.000 0.448 84 A N 2.834 125.416 122.820 -0.397 0.000 2.274 84 A HA 0.657 4.967 4.320 -0.016 0.000 0.309 84 A C -1.269 176.075 177.584 -0.401 0.000 1.226 84 A CA -0.488 51.385 52.037 -0.274 0.000 0.853 84 A CB 0.088 19.011 19.000 -0.129 0.000 1.146 84 A HN 0.833 nan 8.150 nan 0.000 0.518 85 Y N 1.412 121.723 120.300 0.018 0.000 2.402 85 Y HA 0.508 5.048 4.550 -0.016 0.000 0.332 85 Y C 1.124 177.033 175.900 0.015 0.000 0.960 85 Y CA -0.121 57.989 58.100 0.017 0.000 1.228 85 Y CB 1.942 40.413 38.460 0.018 0.000 1.120 85 Y HN 0.729 nan 8.280 nan 0.000 0.491 86 G N 1.134 110.006 108.800 0.120 0.000 4.299 86 G HA2 0.091 4.041 3.960 -0.016 0.000 0.290 86 G HA3 0.091 4.041 3.960 -0.016 0.000 0.290 86 G C 0.040 174.978 174.900 0.064 0.000 1.019 86 G CA -0.363 44.783 45.100 0.076 0.000 0.790 86 G HN 0.530 nan 8.290 nan 0.000 0.452 87 T N -2.671 111.931 114.554 0.080 0.000 2.849 87 T HA 0.325 4.665 4.350 -0.016 0.000 0.284 87 T C 1.664 176.396 174.700 0.054 0.000 1.004 87 T CA 0.535 62.672 62.100 0.062 0.000 1.021 87 T CB 1.396 70.305 68.868 0.068 0.000 1.013 87 T HN -0.119 nan 8.240 nan 0.000 0.527 88 T N 1.340 115.920 114.554 0.045 0.000 2.720 88 T HA -0.166 4.175 4.350 -0.016 0.000 0.268 88 T C 2.037 176.759 174.700 0.037 0.000 1.037 88 T CA 1.760 63.885 62.100 0.040 0.000 1.144 88 T CB -0.391 68.501 68.868 0.040 0.000 0.864 88 T HN 0.640 nan 8.240 nan 0.000 0.444 89 Q N 0.358 120.181 119.800 0.037 0.000 2.119 89 Q HA 0.010 4.340 4.340 -0.016 0.000 0.201 89 Q C 2.527 178.542 176.000 0.025 0.000 0.972 89 Q CA 0.876 56.697 55.803 0.029 0.000 0.847 89 Q CB -0.613 28.142 28.738 0.028 0.000 0.903 89 Q HN 0.358 nan 8.270 nan 0.000 0.433 90 V N -0.523 119.413 119.914 0.037 0.000 2.323 90 V HA -0.191 3.920 4.120 -0.016 0.000 0.244 90 V C 2.072 178.181 176.094 0.025 0.000 1.041 90 V CA 1.296 63.613 62.300 0.028 0.000 1.025 90 V CB -0.486 31.377 31.823 0.067 0.000 0.656 90 V HN 0.172 nan 8.190 nan 0.000 0.451 91 V N -0.479 119.457 119.914 0.036 0.000 2.332 91 V HA -0.220 3.890 4.120 -0.016 0.000 0.248 91 V C 2.451 178.557 176.094 0.019 0.000 1.055 91 V CA 2.011 64.328 62.300 0.029 0.000 1.038 91 V CB -0.398 31.443 31.823 0.030 0.000 0.651 91 V HN 0.432 nan 8.190 nan 0.000 0.450 92 V N 0.307 120.234 119.914 0.021 0.000 2.515 92 V HA -0.220 3.891 4.120 -0.016 0.000 0.250 92 V C 2.759 178.859 176.094 0.011 0.000 1.058 92 V CA 2.582 64.894 62.300 0.019 0.000 1.064 92 V CB -0.318 31.520 31.823 0.024 0.000 0.675 92 V HN 0.673 nan 8.190 nan 0.000 0.461 93 K N -0.948 119.455 120.400 0.005 0.000 2.116 93 K HA -0.042 4.268 4.320 -0.016 0.000 0.203 93 K C 1.846 178.441 176.600 -0.009 0.000 1.052 93 K CA 1.339 57.623 56.287 -0.005 0.000 0.952 93 K CB -0.303 32.188 32.500 -0.014 0.000 0.729 93 K HN 0.589 nan 8.250 nan 0.000 0.446 94 E N 0.182 120.378 120.200 -0.008 0.000 2.415 94 E HA 0.071 4.411 4.350 -0.016 0.000 0.197 94 E C 0.410 177.006 176.600 -0.007 0.000 1.007 94 E CA 0.133 56.527 56.400 -0.011 0.000 0.890 94 E CB 0.360 30.055 29.700 -0.010 0.000 0.891 94 E HN 0.387 nan 8.360 nan 0.000 0.496 95 S N 0.342 116.040 115.700 -0.003 0.000 2.548 95 S HA 0.305 4.765 4.470 -0.016 0.000 0.277 95 S C 0.920 175.515 174.600 -0.007 0.000 1.315 95 S CA 0.237 58.432 58.200 -0.008 0.000 1.050 95 S CB 1.030 64.227 63.200 -0.004 0.000 0.918 95 S HN 0.272 nan 8.310 nan 0.000 0.497 96 R N 4.104 124.596 120.500 -0.013 0.000 2.359 96 R HA 0.428 4.758 4.340 -0.016 0.000 0.231 96 R C 0.637 176.934 176.300 -0.005 0.000 0.913 96 R CA 0.109 56.202 56.100 -0.011 0.000 1.075 96 R CB -0.916 29.373 30.300 -0.018 0.000 1.087 96 R HN 0.741 nan 8.270 nan 0.000 0.515 97 L N 1.884 123.105 121.223 -0.002 0.000 2.410 97 L HA 0.183 4.513 4.340 -0.016 0.000 0.273 97 L C 0.646 177.533 176.870 0.027 0.000 1.152 97 L CA -0.293 54.553 54.840 0.010 0.000 0.855 97 L CB 1.235 43.299 42.059 0.009 0.000 1.129 97 L HN 0.334 nan 8.230 nan 0.000 0.463 98 K N 5.156 125.575 120.400 0.032 0.000 2.484 98 K HA 0.085 4.396 4.320 -0.016 0.000 0.280 98 K C -2.201 174.433 176.600 0.057 0.000 1.013 98 K CA -1.132 55.174 56.287 0.031 0.000 1.029 98 K CB 0.519 33.031 32.500 0.019 0.000 0.902 98 K HN 0.210 nan 8.250 nan 0.000 0.481 99 P HA -0.132 nan 4.420 nan 0.000 0.262 99 P C -1.236 176.120 177.300 0.094 0.000 1.182 99 P CA 0.247 63.392 63.100 0.076 0.000 0.761 99 P CB 0.151 31.880 31.700 0.049 0.000 0.795 100 Y N 6.321 126.633 120.300 0.020 0.000 2.442 100 Y HA 0.199 4.739 4.550 -0.016 0.000 0.330 100 Y C -1.557 174.352 175.900 0.014 0.000 1.129 100 Y CA -1.865 56.248 58.100 0.023 0.000 1.365 100 Y CB 0.024 38.511 38.460 0.044 0.000 1.233 100 Y HN 0.372 nan 8.280 nan 0.000 0.529 101 P HA 0.040 nan 4.420 nan 0.000 0.271 101 P C 0.013 177.253 177.300 -0.101 0.000 1.216 101 P CA -0.051 62.908 63.100 -0.235 0.000 0.771 101 P CB 0.855 32.344 31.700 -0.351 0.000 0.864 102 T N -2.665 111.882 114.554 -0.011 0.000 3.145 102 T HA 0.070 4.411 4.350 -0.016 0.000 0.255 102 T C 0.332 175.008 174.700 -0.040 0.000 1.039 102 T CA -0.135 61.994 62.100 0.048 0.000 0.928 102 T CB -0.522 68.408 68.868 0.104 0.000 1.029 102 T HN 0.401 nan 8.240 nan 0.000 0.554 103 D N 1.453 121.771 120.400 -0.137 0.000 2.650 103 D HA 0.198 4.829 4.640 -0.016 0.000 0.265 103 D C 0.376 176.480 176.300 -0.326 0.000 1.339 103 D CA -0.685 53.239 54.000 -0.126 0.000 0.816 103 D CB -0.522 40.290 40.800 0.021 0.000 1.091 103 D HN 0.721 nan 8.370 nan 0.000 0.483 104 I N -3.582 116.610 120.570 -0.630 0.000 2.693 104 I HA 0.611 4.771 4.170 -0.016 0.000 0.303 104 I C -0.543 175.033 176.117 -0.903 0.000 1.025 104 I CA -1.092 59.835 61.300 -0.622 0.000 1.086 104 I CB 1.724 39.388 38.000 -0.561 0.000 1.268 104 I HN -0.273 nan 8.210 nan 0.000 0.440 105 Y N 2.808 123.140 120.300 0.053 0.000 2.713 105 Y HA 0.466 5.007 4.550 -0.016 0.000 0.265 105 Y C 1.380 177.440 175.900 0.268 0.000 1.177 105 Y CA 0.240 58.488 58.100 0.247 0.000 1.144 105 Y CB -0.347 38.201 38.460 0.145 0.000 1.360 105 Y HN 0.713 nan 8.280 nan 0.000 0.491 106 A N 1.227 124.217 122.820 0.282 0.000 2.540 106 A HA 0.206 4.516 4.320 -0.016 0.000 0.239 106 A C 1.455 179.198 177.584 0.265 0.000 1.061 106 A CA 0.220 52.396 52.037 0.232 0.000 0.758 106 A CB 0.086 19.186 19.000 0.167 0.000 0.991 106 A HN 0.248 nan 8.150 nan 0.000 0.502 107 V N 2.233 122.294 119.914 0.245 0.000 2.278 107 V HA -0.332 3.779 4.120 -0.016 0.000 0.251 107 V C 2.284 178.479 176.094 0.169 0.000 1.062 107 V CA 2.919 65.341 62.300 0.203 0.000 1.038 107 V CB -1.336 30.566 31.823 0.131 0.000 0.646 107 V HN 1.148 nan 8.190 nan 0.000 0.447 108 H N 0.406 119.526 119.070 0.084 0.000 2.319 108 H HA -0.180 4.366 4.556 -0.016 0.000 0.299 108 H C 2.096 177.450 175.328 0.043 0.000 1.092 108 H CA 2.199 58.282 56.048 0.058 0.000 1.302 108 H CB -0.190 29.600 29.762 0.047 0.000 1.373 108 H HN 0.449 nan 8.280 nan 0.000 0.497 109 D N -0.507 119.917 120.400 0.041 0.000 2.117 109 D HA -0.163 4.468 4.640 -0.016 0.000 0.197 109 D C 2.129 178.336 176.300 -0.155 0.000 0.987 109 D CA 1.281 55.226 54.000 -0.091 0.000 0.829 109 D CB -0.397 40.332 40.800 -0.118 0.000 0.961 109 D HN 0.599 nan 8.370 nan 0.000 0.460 110 H N 0.352 119.425 119.070 0.004 0.000 2.357 110 H HA 0.016 4.562 4.556 -0.016 0.000 0.301 110 H C 2.503 177.856 175.328 0.041 0.000 1.082 110 H CA 0.541 56.634 56.048 0.075 0.000 1.342 110 H CB -0.163 29.663 29.762 0.107 0.000 1.389 110 H HN 0.157 nan 8.280 nan 0.000 0.511 111 L N 0.015 121.276 121.223 0.064 0.000 2.012 111 L HA -0.180 4.150 4.340 -0.016 0.000 0.210 111 L C 2.722 179.566 176.870 -0.043 0.000 1.073 111 L CA 0.909 55.733 54.840 -0.026 0.000 0.748 111 L CB -0.498 41.500 42.059 -0.101 0.000 0.891 111 L HN 0.056 nan 8.230 nan 0.000 0.431 112 V N -0.088 119.735 119.914 -0.151 0.000 2.343 112 V HA -0.277 3.833 4.120 -0.016 0.000 0.247 112 V C 2.703 178.784 176.094 -0.021 0.000 1.051 112 V CA 1.790 64.019 62.300 -0.119 0.000 1.036 112 V CB -0.828 30.879 31.823 -0.193 0.000 0.654 112 V HN 0.487 nan 8.190 nan 0.000 0.451 113 A N -0.399 122.416 122.820 -0.010 0.000 1.898 113 A HA -0.112 4.199 4.320 -0.016 0.000 0.216 113 A C 2.206 179.939 177.584 0.248 0.000 1.181 113 A CA 1.580 53.635 52.037 0.029 0.000 0.620 113 A CB -0.473 18.407 19.000 -0.200 0.000 0.819 113 A HN 0.489 nan 8.150 nan 0.000 0.442 114 L N -0.606 120.804 121.223 0.311 0.000 2.093 114 L HA -0.144 4.186 4.340 -0.016 0.000 0.208 114 L C 2.434 179.473 176.870 0.281 0.000 1.085 114 L CA 1.055 56.101 54.840 0.343 0.000 0.755 114 L CB -0.454 41.745 42.059 0.233 0.000 0.904 114 L HN 0.366 nan 8.230 nan 0.000 0.435 115 I N -0.199 120.467 120.570 0.159 0.000 2.264 115 I HA -0.328 3.833 4.170 -0.016 0.000 0.248 115 I C 2.644 178.845 176.117 0.140 0.000 1.111 115 I CA 1.428 62.807 61.300 0.131 0.000 1.382 115 I CB -0.255 37.791 38.000 0.076 0.000 1.060 115 I HN 0.367 nan 8.210 nan 0.000 0.418 116 E N 0.993 121.265 120.200 0.119 0.000 2.051 116 E HA -0.266 4.075 4.350 -0.016 0.000 0.192 116 E C 2.315 178.977 176.600 0.103 0.000 0.991 116 E CA 1.378 57.832 56.400 0.091 0.000 0.799 116 E CB 0.124 29.861 29.700 0.063 0.000 0.748 116 E HN 0.287 nan 8.360 nan 0.000 0.449 117 R N -0.757 119.834 120.500 0.151 0.000 2.075 117 R HA -0.038 4.292 4.340 -0.016 0.000 0.226 117 R C 2.118 178.441 176.300 0.038 0.000 1.114 117 R CA 1.332 57.491 56.100 0.099 0.000 0.972 117 R CB -0.640 29.735 30.300 0.126 0.000 0.869 117 R HN 0.301 nan 8.270 nan 0.000 0.437 118 Y N -0.286 120.023 120.300 0.014 0.000 2.181 118 Y HA -0.122 4.419 4.550 -0.016 0.000 0.288 118 Y C 2.453 178.336 175.900 -0.028 0.000 1.146 118 Y CA 1.500 59.585 58.100 -0.026 0.000 1.164 118 Y CB -0.594 37.841 38.460 -0.041 0.000 0.982 118 Y HN 0.210 nan 8.280 nan 0.000 0.515 119 G N -0.170 108.713 108.800 0.139 0.000 2.446 119 G HA2 -0.294 3.656 3.960 -0.016 0.000 0.217 119 G HA3 -0.294 3.656 3.960 -0.016 0.000 0.217 119 G C 1.206 176.117 174.900 0.017 0.000 1.168 119 G CA 1.510 46.652 45.100 0.070 0.000 0.771 119 G HN 0.281 nan 8.290 nan 0.000 0.551 120 D N 0.019 120.423 120.400 0.007 0.000 2.104 120 D HA -0.092 4.539 4.640 -0.016 0.000 0.194 120 D C 2.786 179.051 176.300 -0.058 0.000 0.994 120 D CA 0.907 54.893 54.000 -0.023 0.000 0.830 120 D CB -0.492 40.297 40.800 -0.018 0.000 0.959 120 D HN 0.214 nan 8.370 nan 0.000 0.452 121 V N 1.066 120.927 119.914 -0.089 0.000 2.358 121 V HA -0.179 3.932 4.120 -0.016 0.000 0.246 121 V C 2.461 178.483 176.094 -0.120 0.000 1.047 121 V CA 1.597 63.819 62.300 -0.130 0.000 1.035 121 V CB -0.825 30.874 31.823 -0.207 0.000 0.658 121 V HN 0.180 nan 8.190 nan 0.000 0.452 122 A N 0.751 123.519 122.820 -0.088 0.000 1.883 122 A HA -0.251 4.059 4.320 -0.016 0.000 0.217 122 A C 2.078 179.618 177.584 -0.074 0.000 1.186 122 A CA 2.226 54.221 52.037 -0.069 0.000 0.624 122 A CB -0.695 18.295 19.000 -0.017 0.000 0.822 122 A HN 0.585 nan 8.150 nan 0.000 0.444 123 N N -0.321 118.344 118.700 -0.060 0.000 2.188 123 N HA -0.116 4.615 4.740 -0.016 0.000 0.184 123 N C 1.590 177.045 175.510 -0.092 0.000 1.018 123 N CA 1.419 54.432 53.050 -0.061 0.000 0.858 123 N CB -0.574 37.889 38.487 -0.040 0.000 0.989 123 N HN 0.445 nan 8.380 nan 0.000 0.426 124 L N 0.904 122.062 121.223 -0.108 0.000 2.017 124 L HA -0.056 4.274 4.340 -0.016 0.000 0.208 124 L C 1.948 178.686 176.870 -0.220 0.000 1.073 124 L CA 1.396 56.150 54.840 -0.144 0.000 0.745 124 L CB -0.666 41.312 42.059 -0.135 0.000 0.894 124 L HN -0.106 nan 8.230 nan 0.000 0.432 125 V N -0.051 119.729 119.914 -0.222 0.000 2.427 125 V HA -0.232 3.879 4.120 -0.016 0.000 0.248 125 V C 2.794 178.736 176.094 -0.252 0.000 1.051 125 V CA 1.980 64.095 62.300 -0.308 0.000 1.048 125 V CB -0.775 30.930 31.823 -0.198 0.000 0.666 125 V HN 0.490 nan 8.190 nan 0.000 0.456 126 R N 0.269 120.677 120.500 -0.153 0.000 2.081 126 R HA -0.197 4.133 4.340 -0.016 0.000 0.235 126 R C 2.449 178.686 176.300 -0.104 0.000 1.131 126 R CA 1.893 57.934 56.100 -0.100 0.000 0.960 126 R CB -0.210 30.049 30.300 -0.069 0.000 0.856 126 R HN 0.484 nan 8.270 nan 0.000 0.436 127 K N -0.197 120.129 120.400 -0.123 0.000 2.097 127 K HA -0.073 4.237 4.320 -0.016 0.000 0.206 127 K C 1.802 178.321 176.600 -0.136 0.000 1.049 127 K CA 1.770 57.992 56.287 -0.108 0.000 0.933 127 K CB 0.044 32.483 32.500 -0.101 0.000 0.717 127 K HN 0.065 nan 8.250 nan 0.000 0.442 128 S N 1.138 116.681 115.700 -0.261 0.000 2.419 128 S HA -0.092 4.369 4.470 -0.016 0.000 0.233 128 S C 1.784 176.299 174.600 -0.142 0.000 1.016 128 S CA 1.138 59.106 58.200 -0.385 0.000 0.974 128 S CB -0.274 62.334 63.200 -0.986 0.000 0.786 128 S HN 0.286 nan 8.310 nan 0.000 0.492 129 I N 1.569 122.108 120.570 -0.051 0.000 2.118 129 I HA -0.274 3.886 4.170 -0.016 0.000 0.241 129 I C 2.561 178.727 176.117 0.082 0.000 1.070 129 I CA 1.450 62.826 61.300 0.127 0.000 1.327 129 I CB -0.305 37.737 38.000 0.070 0.000 1.034 129 I HN 0.243 nan 8.210 nan 0.000 0.405 130 K N 0.744 121.157 120.400 0.020 0.000 2.097 130 K HA -0.195 4.115 4.320 -0.016 0.000 0.205 130 K C 1.694 178.307 176.600 0.022 0.000 1.050 130 K CA 1.646 57.942 56.287 0.015 0.000 0.938 130 K CB -0.013 32.483 32.500 -0.006 0.000 0.718 130 K HN 0.232 nan 8.250 nan 0.000 0.442 131 D N 0.528 120.935 120.400 0.013 0.000 2.149 131 D HA -0.164 4.466 4.640 -0.016 0.000 0.198 131 D C 1.726 178.065 176.300 0.064 0.000 0.990 131 D CA 1.404 55.419 54.000 0.024 0.000 0.839 131 D CB -0.139 40.661 40.800 -0.000 0.000 0.948 131 D HN 0.363 nan 8.370 nan 0.000 0.460 132 A N 0.964 123.856 122.820 0.120 0.000 1.897 132 A HA -0.149 4.161 4.320 -0.016 0.000 0.215 132 A C 1.898 179.526 177.584 0.073 0.000 1.181 132 A CA 1.359 53.476 52.037 0.134 0.000 0.620 132 A CB -0.277 18.853 19.000 0.217 0.000 0.821 132 A HN -0.011 nan 8.150 nan 0.000 0.443 133 D N 0.361 120.799 120.400 0.064 0.000 2.117 133 D HA -0.136 4.495 4.640 -0.016 0.000 0.197 133 D C 1.251 177.568 176.300 0.027 0.000 0.987 133 D CA 1.431 55.454 54.000 0.037 0.000 0.829 133 D CB -0.355 40.464 40.800 0.031 0.000 0.961 133 D HN 0.339 nan 8.370 nan 0.000 0.460 134 D N 0.126 120.542 120.400 0.027 0.000 2.178 134 D HA -0.084 4.547 4.640 -0.016 0.000 0.201 134 D C 1.735 178.047 176.300 0.019 0.000 0.980 134 D CA 0.964 54.975 54.000 0.018 0.000 0.842 134 D CB -0.182 40.627 40.800 0.015 0.000 0.948 134 D HN 0.152 nan 8.370 nan 0.000 0.472 135 A N -0.515 122.321 122.820 0.027 0.000 2.208 135 A HA 0.392 4.702 4.320 -0.016 0.000 0.209 135 A C 1.704 179.299 177.584 0.019 0.000 1.161 135 A CA 1.092 53.144 52.037 0.025 0.000 0.782 135 A CB -0.137 18.884 19.000 0.034 0.000 0.816 135 A HN 0.252 nan 8.150 nan 0.000 0.477 136 G N -0.566 108.245 108.800 0.018 0.000 2.132 136 G HA2 -0.195 3.755 3.960 -0.016 0.000 0.228 136 G HA3 -0.195 3.755 3.960 -0.016 0.000 0.228 136 G C -0.221 174.684 174.900 0.008 0.000 1.000 136 G CA 0.280 45.387 45.100 0.012 0.000 0.693 136 G HN 0.537 nan 8.290 nan 0.000 0.515 137 D N 0.407 120.814 120.400 0.012 0.000 2.479 137 D HA 0.401 5.032 4.640 -0.016 0.000 0.247 137 D C 1.079 177.375 176.300 -0.007 0.000 1.119 137 D CA -0.592 53.408 54.000 -0.000 0.000 0.922 137 D CB 0.337 41.137 40.800 -0.000 0.000 1.014 137 D HN 0.093 nan 8.370 nan 0.000 0.510 138 D N 1.692 122.086 120.400 -0.009 0.000 2.144 138 D HA -0.140 4.490 4.640 -0.016 0.000 0.199 138 D C 0.927 177.210 176.300 -0.028 0.000 0.984 138 D CA 0.850 54.844 54.000 -0.010 0.000 0.834 138 D CB 0.472 41.267 40.800 -0.008 0.000 0.955 138 D HN 0.467 nan 8.370 nan 0.000 0.465 139 D N 0.018 120.393 120.400 -0.042 0.000 2.117 139 D HA -0.079 4.551 4.640 -0.016 0.000 0.198 139 D C 2.029 178.261 176.300 -0.113 0.000 0.982 139 D CA 1.001 54.964 54.000 -0.062 0.000 0.828 139 D CB -0.495 40.270 40.800 -0.059 0.000 0.967 139 D HN 0.110 nan 8.370 nan 0.000 0.464 140 T N 0.756 115.226 114.554 -0.139 0.000 2.746 140 T HA -0.124 4.217 4.350 -0.016 0.000 0.267 140 T C 2.013 176.540 174.700 -0.288 0.000 1.039 140 T CA 1.526 63.456 62.100 -0.282 0.000 1.142 140 T CB -0.335 68.400 68.868 -0.222 0.000 0.866 140 T HN 0.189 nan 8.240 nan 0.000 0.444 141 A N 1.449 124.231 122.820 -0.064 0.000 1.908 141 A HA -0.200 4.111 4.320 -0.016 0.000 0.218 141 A C 2.083 179.682 177.584 0.025 0.000 1.181 141 A CA 2.251 54.322 52.037 0.057 0.000 0.627 141 A CB -0.883 18.153 19.000 0.060 0.000 0.818 141 A HN 0.543 nan 8.150 nan 0.000 0.445 142 D N -0.627 119.755 120.400 -0.029 0.000 2.144 142 D HA -0.077 4.554 4.640 -0.016 0.000 0.200 142 D C 1.709 177.989 176.300 -0.033 0.000 0.978 142 D CA 1.110 55.097 54.000 -0.020 0.000 0.833 142 D CB -0.169 40.616 40.800 -0.025 0.000 0.961 142 D HN 0.493 nan 8.370 nan 0.000 0.470 143 I N -0.319 120.183 120.570 -0.112 0.000 2.179 143 I HA -0.241 3.920 4.170 -0.016 0.000 0.242 143 I C 1.577 177.656 176.117 -0.063 0.000 1.088 143 I CA 0.641 61.862 61.300 -0.131 0.000 1.357 143 I CB -0.204 37.637 38.000 -0.266 0.000 1.051 143 I HN 0.045 nan 8.210 nan 0.000 0.409 144 F N 0.722 120.652 119.950 -0.034 0.000 2.234 144 F HA -0.165 4.352 4.527 -0.017 0.000 0.299 144 F C 2.684 178.430 175.800 -0.089 0.000 1.087 144 F CA 1.213 59.173 58.000 -0.067 0.000 1.340 144 F CB -1.611 37.360 39.000 -0.050 0.000 1.031 144 F HN 0.020 nan 8.300 nan 0.000 0.500 145 T N -0.074 114.549 114.554 0.115 0.000 2.737 145 T HA -0.139 4.202 4.350 -0.016 0.000 0.265 145 T C 2.361 177.056 174.700 -0.007 0.000 1.038 145 T CA 1.363 63.487 62.100 0.041 0.000 1.144 145 T CB -0.654 68.232 68.868 0.031 0.000 0.866 145 T HN 0.256 nan 8.240 nan 0.000 0.434 146 A N 1.598 124.417 122.820 -0.001 0.000 1.883 146 A HA 0.099 4.410 4.320 -0.016 0.000 0.217 146 A C 2.660 180.116 177.584 -0.215 0.000 1.186 146 A CA 1.967 54.008 52.037 0.006 0.000 0.624 146 A CB -1.208 17.871 19.000 0.133 0.000 0.822 146 A HN 0.506 nan 8.150 nan 0.000 0.444 147 A N -0.900 121.653 122.820 -0.446 0.000 1.908 147 A HA -0.134 4.176 4.320 -0.016 0.000 0.218 147 A C 2.505 179.855 177.584 -0.390 0.000 1.181 147 A CA 2.300 53.814 52.037 -0.872 0.000 0.627 147 A CB -1.007 17.753 19.000 -0.400 0.000 0.818 147 A HN 0.581 nan 8.150 nan 0.000 0.445 148 S N -0.863 114.729 115.700 -0.180 0.000 2.368 148 S HA -0.172 4.288 4.470 -0.016 0.000 0.225 148 S C 2.188 176.730 174.600 -0.097 0.000 1.030 148 S CA 1.379 59.511 58.200 -0.113 0.000 0.999 148 S CB -0.342 62.820 63.200 -0.063 0.000 0.844 148 S HN 0.604 nan 8.310 nan 0.000 0.459 149 R N 0.414 120.863 120.500 -0.085 0.000 2.083 149 R HA -0.062 4.268 4.340 -0.016 0.000 0.237 149 R C 2.790 179.054 176.300 -0.060 0.000 1.137 149 R CA 1.627 57.695 56.100 -0.054 0.000 0.951 149 R CB -0.754 29.531 30.300 -0.025 0.000 0.851 149 R HN 0.419 nan 8.270 nan 0.000 0.434 150 S N 0.638 116.291 115.700 -0.079 0.000 2.368 150 S HA -0.077 4.383 4.470 -0.016 0.000 0.225 150 S C 1.942 176.477 174.600 -0.110 0.000 1.030 150 S CA 1.026 59.193 58.200 -0.055 0.000 0.999 150 S CB -0.108 63.127 63.200 0.059 0.000 0.844 150 S HN 0.187 nan 8.310 nan 0.000 0.459 151 L N 0.954 122.110 121.223 -0.112 0.000 2.017 151 L HA -0.098 4.232 4.340 -0.016 0.000 0.208 151 L C 2.287 179.130 176.870 -0.046 0.000 1.073 151 L CA 1.473 56.269 54.840 -0.074 0.000 0.745 151 L CB -0.572 41.434 42.059 -0.089 0.000 0.894 151 L HN 0.226 nan 8.230 nan 0.000 0.432 152 D N -0.235 120.140 120.400 -0.041 0.000 2.178 152 D HA -0.189 4.441 4.640 -0.016 0.000 0.201 152 D C 2.115 178.437 176.300 0.037 0.000 0.980 152 D CA 1.004 55.003 54.000 -0.001 0.000 0.842 152 D CB 0.001 40.793 40.800 -0.013 0.000 0.948 152 D HN 0.196 nan 8.370 nan 0.000 0.472 153 K N 0.386 120.777 120.400 -0.015 0.000 2.057 153 K HA -0.038 4.272 4.320 -0.016 0.000 0.206 153 K C 1.975 178.440 176.600 -0.225 0.000 1.050 153 K CA 1.112 57.402 56.287 0.004 0.000 0.935 153 K CB -0.003 32.441 32.500 -0.092 0.000 0.715 153 K HN 0.029 nan 8.250 nan 0.000 0.439 154 A N 1.439 124.007 122.820 -0.419 0.000 1.902 154 A HA -0.150 4.160 4.320 -0.016 0.000 0.217 154 A C 2.040 179.380 177.584 -0.407 0.000 1.181 154 A CA 1.286 52.845 52.037 -0.796 0.000 0.623 154 A CB -0.659 17.552 19.000 -1.315 0.000 0.818 154 A HN 0.389 nan 8.150 nan 0.000 0.443 155 L N -1.150 119.987 121.223 -0.142 0.000 2.013 155 L HA -0.183 4.147 4.340 -0.016 0.000 0.212 155 L C 2.202 179.162 176.870 0.150 0.000 1.073 155 L CA 2.552 57.404 54.840 0.021 0.000 0.753 155 L CB -0.881 41.235 42.059 0.094 0.000 0.890 155 L HN 0.691 nan 8.230 nan 0.000 0.432 156 W N -0.259 121.057 121.300 0.026 0.000 2.335 156 W HA -0.265 4.398 4.660 0.005 0.000 0.311 156 W C 2.224 178.908 176.519 0.275 0.000 1.213 156 W CA 1.582 58.998 57.345 0.119 0.000 1.274 156 W CB -0.914 28.608 29.460 0.104 0.000 1.148 156 W HN 0.174 nan 8.180 nan 0.000 0.498 157 F N 0.712 120.474 119.950 -0.313 0.000 2.120 157 F HA -0.238 4.276 4.527 -0.021 0.000 0.300 157 F C 2.384 178.186 175.800 0.003 0.000 1.095 157 F CA 1.713 59.507 58.000 -0.343 0.000 1.249 157 F CB -1.454 37.535 39.000 -0.018 0.000 0.995 157 F HN -0.059 nan 8.300 nan 0.000 0.480 158 L N -0.595 120.781 121.223 0.256 0.000 2.005 158 L HA -0.185 4.146 4.340 -0.016 0.000 0.207 158 L C 2.324 179.300 176.870 0.177 0.000 1.072 158 L CA 1.448 56.399 54.840 0.185 0.000 0.744 158 L CB -0.719 41.371 42.059 0.051 0.000 0.895 158 L HN 0.075 nan 8.230 nan 0.000 0.433 159 E N 0.147 120.439 120.200 0.154 0.000 2.150 159 E HA -0.194 4.147 4.350 -0.016 0.000 0.193 159 E C 2.262 178.951 176.600 0.149 0.000 0.985 159 E CA 0.972 57.463 56.400 0.152 0.000 0.814 159 E CB -0.165 29.639 29.700 0.174 0.000 0.752 159 E HN 0.482 nan 8.360 nan 0.000 0.466 160 A N 0.864 123.753 122.820 0.115 0.000 1.978 160 A HA -0.226 4.085 4.320 -0.016 0.000 0.220 160 A C 1.543 179.100 177.584 -0.046 0.000 1.170 160 A CA 1.601 53.655 52.037 0.029 0.000 0.636 160 A CB -0.732 18.168 19.000 -0.166 0.000 0.810 160 A HN 0.268 nan 8.150 nan 0.000 0.448 161 H N -1.085 117.974 119.070 -0.020 0.000 2.457 161 H HA -0.005 4.543 4.556 -0.014 0.000 0.294 161 H C 1.860 177.216 175.328 0.046 0.000 1.064 161 H CA 1.807 57.850 56.048 -0.007 0.000 1.330 161 H CB 0.155 29.905 29.762 -0.020 0.000 1.395 161 H HN 0.477 nan 8.280 nan 0.000 0.541 162 V N -2.934 117.080 119.914 0.168 0.000 3.605 162 V HA 0.104 4.215 4.120 -0.016 0.000 0.284 162 V C 1.371 177.538 176.094 0.122 0.000 1.386 162 V CA 0.165 62.561 62.300 0.160 0.000 1.053 162 V CB 0.533 32.440 31.823 0.139 0.000 0.857 162 V HN 0.177 nan 8.190 nan 0.000 0.436 163 Q N 0.808 120.670 119.800 0.103 0.000 2.369 163 Q HA 0.155 4.485 4.340 -0.016 0.000 0.206 163 Q C 0.255 176.298 176.000 0.071 0.000 0.963 163 Q CA 0.890 56.747 55.803 0.090 0.000 0.894 163 Q CB 0.305 29.105 28.738 0.103 0.000 0.965 163 Q HN 0.683 nan 8.270 nan 0.000 0.475 164 E N -1.439 118.799 120.200 0.064 0.000 2.416 164 E HA 0.165 4.505 4.350 -0.016 0.000 0.273 164 E C -0.245 176.386 176.600 0.050 0.000 0.935 164 E CA -0.099 56.330 56.400 0.048 0.000 0.784 164 E CB 1.841 31.562 29.700 0.035 0.000 1.301 164 E HN -0.015 nan 8.360 nan 0.000 0.454 165 S N -0.244 115.479 115.700 0.038 0.000 2.524 165 S HA 0.090 4.551 4.470 -0.016 0.000 0.215 165 S C 0.592 175.206 174.600 0.024 0.000 0.986 165 S CA -0.202 58.018 58.200 0.033 0.000 0.911 165 S CB -0.103 63.108 63.200 0.020 0.000 0.805 165 S HN 0.532 nan 8.310 nan 0.000 0.501 166 N N 0.000 118.712 118.700 0.020 0.000 1.763 166 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 166 N CA 0.000 53.058 53.050 0.013 0.000 0.885 166 N CB 0.000 38.493 38.487 0.010 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667