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_J 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 0.000 174.643 174.600 0.072 0.000 1.055 6 S CA 0.000 58.247 58.200 0.078 0.000 1.107 6 S CB 0.000 63.296 63.200 0.160 0.000 0.593 7 M N 2.186 121.787 119.600 0.001 0.000 2.578 7 M HA 0.630 5.109 4.480 -0.002 0.000 0.321 7 M C -0.754 175.490 176.300 -0.093 0.000 1.182 7 M CA -0.052 55.259 55.300 0.018 0.000 0.965 7 M CB 1.087 33.687 32.600 0.001 0.000 1.694 7 M HN 0.346 nan 8.290 nan 0.000 0.461 8 H N -0.440 118.627 119.070 -0.006 0.000 2.747 8 H HA 0.720 5.275 4.556 -0.003 0.000 0.371 8 H C -0.401 174.924 175.328 -0.006 0.000 1.161 8 H CA -0.631 55.413 56.048 -0.008 0.000 1.167 8 H CB 1.593 31.347 29.762 -0.014 0.000 1.732 8 H HN 0.839 nan 8.280 nan 0.000 0.544 9 A N 1.469 124.347 122.820 0.097 0.000 2.425 9 A HA 0.478 4.797 4.320 -0.002 0.000 0.249 9 A C 0.152 177.768 177.584 0.053 0.000 1.084 9 A CA 0.293 52.360 52.037 0.050 0.000 0.781 9 A CB 0.129 19.148 19.000 0.030 0.000 1.019 9 A HN 0.591 nan 8.150 nan 0.000 0.490 10 T N 0.657 115.230 114.554 0.032 0.000 2.916 10 T HA 0.398 4.747 4.350 -0.002 0.000 0.305 10 T C 0.833 175.540 174.700 0.011 0.000 1.119 10 T CA -0.736 61.376 62.100 0.020 0.000 1.008 10 T CB 0.935 69.813 68.868 0.016 0.000 1.129 10 T HN 0.578 nan 8.240 nan 0.000 0.480 11 R N 2.083 122.587 120.500 0.007 0.000 2.285 11 R HA 0.024 4.363 4.340 -0.002 0.000 0.213 11 R C 0.857 177.158 176.300 0.001 0.000 1.068 11 R CA 0.112 56.214 56.100 0.003 0.000 1.004 11 R CB -0.617 29.684 30.300 0.001 0.000 0.873 11 R HN 0.564 nan 8.270 nan 0.000 0.467 12 N N 2.992 121.692 118.700 0.001 0.000 2.411 12 N HA -0.117 4.622 4.740 -0.002 0.000 0.265 12 N C -0.042 175.468 175.510 0.000 0.000 1.266 12 N CA 0.411 53.460 53.050 -0.002 0.000 0.889 12 N CB 0.689 39.174 38.487 -0.003 0.000 1.069 12 N HN 0.112 nan 8.380 nan 0.000 0.476 13 D N 3.785 124.184 120.400 -0.001 0.000 2.358 13 D HA 0.032 4.670 4.640 -0.002 0.000 0.224 13 D C 0.697 176.998 176.300 0.001 0.000 1.123 13 D CA -0.277 53.723 54.000 0.000 0.000 0.833 13 D CB -0.420 40.380 40.800 0.000 0.000 0.946 13 D HN 0.394 nan 8.370 nan 0.000 0.505 14 L N 0.635 121.858 121.223 0.000 0.000 2.543 14 L HA 0.079 4.418 4.340 -0.002 0.000 0.285 14 L C -1.749 175.124 176.870 0.004 0.000 1.236 14 L CA -1.065 53.776 54.840 0.002 0.000 0.871 14 L CB -0.051 42.008 42.059 0.001 0.000 1.121 14 L HN -0.106 nan 8.230 nan 0.000 0.501 15 P HA 0.026 nan 4.420 nan 0.000 0.268 15 P C 0.291 177.596 177.300 0.009 0.000 1.208 15 P CA -0.019 63.085 63.100 0.006 0.000 0.777 15 P CB 0.672 32.376 31.700 0.007 0.000 0.875 16 S N 1.526 117.231 115.700 0.008 0.000 2.365 16 S HA -0.225 4.244 4.470 -0.002 0.000 0.225 16 S C 1.729 176.336 174.600 0.013 0.000 1.039 16 S CA 1.953 60.159 58.200 0.010 0.000 1.033 16 S CB -0.897 62.308 63.200 0.008 0.000 0.887 16 S HN 0.619 nan 8.310 nan 0.000 0.447 17 N N 0.814 119.521 118.700 0.012 0.000 2.188 17 N HA -0.080 4.659 4.740 -0.002 0.000 0.184 17 N C 1.577 177.098 175.510 0.017 0.000 1.018 17 N CA 1.706 54.764 53.050 0.014 0.000 0.858 17 N CB -0.460 38.033 38.487 0.011 0.000 0.989 17 N HN 0.287 nan 8.380 nan 0.000 0.426 18 T N 0.413 114.977 114.554 0.016 0.000 2.720 18 T HA -0.113 4.236 4.350 -0.002 0.000 0.268 18 T C 1.657 176.371 174.700 0.023 0.000 1.037 18 T CA 1.277 63.388 62.100 0.019 0.000 1.144 18 T CB -0.148 68.729 68.868 0.015 0.000 0.864 18 T HN 0.329 nan 8.240 nan 0.000 0.444 19 K N 0.823 121.235 120.400 0.020 0.000 2.002 19 K HA -0.117 4.202 4.320 -0.002 0.000 0.209 19 K C 2.839 179.458 176.600 0.032 0.000 1.048 19 K CA 1.842 58.143 56.287 0.022 0.000 0.930 19 K CB -0.582 31.929 32.500 0.019 0.000 0.714 19 K HN 0.514 nan 8.250 nan 0.000 0.438 20 T N -0.638 113.935 114.554 0.030 0.000 2.746 20 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 20 T C 2.228 176.953 174.700 0.042 0.000 1.039 20 T CA 1.955 64.077 62.100 0.037 0.000 1.142 20 T CB -0.959 67.927 68.868 0.029 0.000 0.866 20 T HN 0.379 nan 8.240 nan 0.000 0.444 21 T N -0.188 114.389 114.554 0.037 0.000 2.857 21 T HA 0.070 4.419 4.350 -0.002 0.000 0.266 21 T C 2.087 176.822 174.700 0.058 0.000 1.048 21 T CA 0.730 62.855 62.100 0.041 0.000 1.139 21 T CB -0.413 68.474 68.868 0.033 0.000 0.874 21 T HN 0.113 nan 8.240 nan 0.000 0.455 22 M N 0.947 120.582 119.600 0.059 0.000 2.175 22 M HA 0.230 4.708 4.480 -0.002 0.000 0.264 22 M C 2.370 178.721 176.300 0.085 0.000 1.063 22 M CA 0.856 56.204 55.300 0.079 0.000 1.119 22 M CB -1.104 31.528 32.600 0.053 0.000 1.377 22 M HN 0.321 nan 8.290 nan 0.000 0.415 23 I N 0.309 120.920 120.570 0.069 0.000 2.208 23 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 23 I C 2.585 178.766 176.117 0.106 0.000 1.097 23 I CA 1.356 62.705 61.300 0.080 0.000 1.363 23 I CB -0.571 37.475 38.000 0.077 0.000 1.051 23 I HN 0.216 nan 8.210 nan 0.000 0.413 24 A N 0.471 123.345 122.820 0.091 0.000 1.898 24 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 24 A C 2.240 179.874 177.584 0.084 0.000 1.181 24 A CA 1.480 53.565 52.037 0.080 0.000 0.620 24 A CB -0.790 18.240 19.000 0.050 0.000 0.819 24 A HN 0.371 nan 8.150 nan 0.000 0.442 25 L N -0.219 121.062 121.223 0.096 0.000 2.017 25 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 25 L C 2.302 179.292 176.870 0.199 0.000 1.073 25 L CA 1.665 56.572 54.840 0.112 0.000 0.745 25 L CB -0.562 41.581 42.059 0.139 0.000 0.894 25 L HN 0.397 nan 8.230 nan 0.000 0.432 26 L N -0.332 121.043 121.223 0.253 0.000 2.012 26 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 26 L C 2.380 179.359 176.870 0.182 0.000 1.073 26 L CA 1.445 56.446 54.840 0.268 0.000 0.748 26 L CB -0.826 41.307 42.059 0.124 0.000 0.891 26 L HN 0.380 nan 8.230 nan 0.000 0.431 27 N N -0.344 118.444 118.700 0.147 0.000 2.223 27 N HA -0.219 4.520 4.740 -0.002 0.000 0.185 27 N C 1.772 177.341 175.510 0.098 0.000 1.016 27 N CA 1.130 54.266 53.050 0.144 0.000 0.863 27 N CB -0.051 38.560 38.487 0.206 0.000 0.983 27 N HN 0.450 nan 8.380 nan 0.000 0.429 28 E N 0.994 121.236 120.200 0.071 0.000 2.051 28 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 28 E C 1.384 177.993 176.600 0.014 0.000 0.991 28 E CA 0.894 57.309 56.400 0.024 0.000 0.799 28 E CB 0.065 29.763 29.700 -0.004 0.000 0.748 28 E HN 0.330 nan 8.360 nan 0.000 0.449 29 N N 0.595 119.314 118.700 0.032 0.000 2.244 29 N HA -0.142 4.596 4.740 -0.002 0.000 0.183 29 N C 2.002 177.547 175.510 0.057 0.000 1.016 29 N CA 0.567 53.631 53.050 0.023 0.000 0.866 29 N CB -0.114 38.414 38.487 0.068 0.000 0.980 29 N HN 0.171 nan 8.380 nan 0.000 0.430 30 L N 1.673 122.948 121.223 0.088 0.000 2.017 30 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 30 L C 2.279 179.174 176.870 0.043 0.000 1.073 30 L CA 1.558 56.441 54.840 0.072 0.000 0.745 30 L CB -0.870 41.240 42.059 0.085 0.000 0.894 30 L HN 0.056 nan 8.230 nan 0.000 0.432 31 A N -0.619 122.226 122.820 0.040 0.000 1.902 31 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 31 A C 2.440 180.023 177.584 -0.002 0.000 1.181 31 A CA 1.916 53.967 52.037 0.023 0.000 0.623 31 A CB -1.192 17.820 19.000 0.021 0.000 0.818 31 A HN 0.580 nan 8.150 nan 0.000 0.443 32 A N -0.320 122.490 122.820 -0.016 0.000 1.902 32 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 32 A C 2.451 179.994 177.584 -0.067 0.000 1.181 32 A CA 2.558 54.567 52.037 -0.046 0.000 0.623 32 A CB -1.337 17.626 19.000 -0.062 0.000 0.818 32 A HN 0.739 nan 8.150 nan 0.000 0.443 33 T N -1.689 112.836 114.554 -0.049 0.000 2.857 33 T HA 0.010 4.359 4.350 -0.002 0.000 0.266 33 T C 1.836 176.505 174.700 -0.053 0.000 1.048 33 T CA 1.252 63.315 62.100 -0.063 0.000 1.139 33 T CB -0.534 68.323 68.868 -0.018 0.000 0.874 33 T HN 0.310 nan 8.240 nan 0.000 0.455 34 I N 1.978 122.535 120.570 -0.022 0.000 2.226 34 I HA -0.142 4.027 4.170 -0.002 0.000 0.245 34 I C 2.658 178.757 176.117 -0.031 0.000 1.100 34 I CA 1.744 63.034 61.300 -0.016 0.000 1.374 34 I CB -0.441 37.563 38.000 0.006 0.000 1.057 34 I HN 0.226 nan 8.210 nan 0.000 0.413 35 D N 0.919 121.299 120.400 -0.033 0.000 2.117 35 D HA -0.197 4.442 4.640 -0.002 0.000 0.197 35 D C 2.047 178.304 176.300 -0.072 0.000 0.987 35 D CA 1.179 55.158 54.000 -0.034 0.000 0.829 35 D CB -0.061 40.726 40.800 -0.023 0.000 0.961 35 D HN 0.125 nan 8.370 nan 0.000 0.460 36 L N 0.334 121.488 121.223 -0.115 0.000 2.083 36 L HA -0.020 4.319 4.340 -0.002 0.000 0.209 36 L C 2.196 178.972 176.870 -0.157 0.000 1.083 36 L CA 1.892 56.617 54.840 -0.193 0.000 0.752 36 L CB -0.781 41.072 42.059 -0.343 0.000 0.899 36 L HN 0.065 nan 8.230 nan 0.000 0.433 37 A N -1.045 121.708 122.820 -0.111 0.000 1.902 37 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 37 A C 2.120 179.640 177.584 -0.108 0.000 1.181 37 A CA 1.856 53.842 52.037 -0.085 0.000 0.623 37 A CB -0.748 18.219 19.000 -0.055 0.000 0.818 37 A HN 0.390 nan 8.150 nan 0.000 0.443 38 L N -0.381 120.790 121.223 -0.087 0.000 2.109 38 L HA -0.038 4.300 4.340 -0.002 0.000 0.207 38 L C 2.324 179.102 176.870 -0.153 0.000 1.086 38 L CA 1.276 56.067 54.840 -0.082 0.000 0.760 38 L CB -0.530 41.521 42.059 -0.012 0.000 0.910 38 L HN 0.383 nan 8.230 nan 0.000 0.437 39 I N -1.241 119.221 120.570 -0.179 0.000 2.226 39 I HA -0.318 3.850 4.170 -0.002 0.000 0.245 39 I C 2.225 178.106 176.117 -0.393 0.000 1.100 39 I CA 1.430 62.524 61.300 -0.345 0.000 1.374 39 I CB -0.521 37.289 38.000 -0.317 0.000 1.057 39 I HN 0.253 nan 8.210 nan 0.000 0.413 40 T N 0.498 114.924 114.554 -0.215 0.000 2.708 40 T HA -0.153 4.196 4.350 -0.002 0.000 0.266 40 T C 1.983 176.488 174.700 -0.326 0.000 1.037 40 T CA 1.069 63.085 62.100 -0.140 0.000 1.146 40 T CB -0.085 68.799 68.868 0.027 0.000 0.865 40 T HN 0.165 nan 8.240 nan 0.000 0.435 41 K N 0.909 121.027 120.400 -0.470 0.000 2.097 41 K HA -0.047 4.272 4.320 -0.002 0.000 0.205 41 K C 2.445 178.420 176.600 -1.041 0.000 1.050 41 K CA 1.042 56.784 56.287 -0.908 0.000 0.938 41 K CB -0.397 31.446 32.500 -1.095 0.000 0.718 41 K HN 0.308 nan 8.250 nan 0.000 0.442 42 Q N 1.006 120.481 119.800 -0.541 0.000 2.077 42 Q HA -0.142 4.197 4.340 -0.002 0.000 0.206 42 Q C 1.842 177.802 176.000 -0.067 0.000 0.989 42 Q CA 2.254 57.987 55.803 -0.116 0.000 0.853 42 Q CB -0.363 28.355 28.738 -0.034 0.000 0.907 42 Q HN 0.262 nan 8.270 nan 0.000 0.418 43 A N -0.552 122.133 122.820 -0.225 0.000 1.877 43 A HA -0.239 4.080 4.320 -0.002 0.000 0.216 43 A C 2.022 179.414 177.584 -0.321 0.000 1.186 43 A CA 1.884 53.737 52.037 -0.307 0.000 0.620 43 A CB -1.261 17.633 19.000 -0.178 0.000 0.822 43 A HN 0.759 nan 8.150 nan 0.000 0.443 44 H N -1.719 117.118 119.070 -0.390 0.000 2.321 44 H HA -0.233 4.322 4.556 -0.002 0.000 0.295 44 H C 1.819 177.145 175.328 -0.003 0.000 1.102 44 H CA 2.572 58.408 56.048 -0.354 0.000 1.266 44 H CB -0.223 29.172 29.762 -0.612 0.000 1.363 44 H HN 0.629 nan 8.280 nan 0.000 0.492 45 W N 0.382 121.715 121.300 0.056 0.000 2.418 45 W HA 0.020 4.679 4.660 -0.002 0.000 0.292 45 W C 1.454 178.042 176.519 0.115 0.000 1.213 45 W CA 0.637 58.036 57.345 0.090 0.000 1.283 45 W CB -0.474 29.065 29.460 0.132 0.000 1.119 45 W HN 0.375 nan 8.180 nan 0.000 0.542 46 N N 0.447 119.321 118.700 0.290 0.000 2.236 46 N HA 0.048 4.787 4.740 -0.002 0.000 0.196 46 N C 0.782 176.459 175.510 0.278 0.000 1.114 46 N CA 0.054 53.290 53.050 0.311 0.000 0.859 46 N CB 0.527 39.218 38.487 0.340 0.000 0.982 46 N HN 0.128 nan 8.380 nan 0.000 0.493 47 L N -0.301 120.979 121.223 0.095 0.000 2.439 47 L HA 0.378 4.717 4.340 -0.002 0.000 0.269 47 L C -0.503 176.587 176.870 0.368 0.000 1.179 47 L CA 0.040 54.980 54.840 0.166 0.000 0.828 47 L CB 0.545 42.590 42.059 -0.023 0.000 1.106 47 L HN -0.214 nan 8.230 nan 0.000 0.467 48 K N 2.523 123.119 120.400 0.328 0.000 2.525 48 K HA 0.799 5.118 4.320 -0.002 0.000 0.254 48 K C -0.571 176.146 176.600 0.194 0.000 0.934 48 K CA -0.392 56.021 56.287 0.210 0.000 0.802 48 K CB 2.186 34.773 32.500 0.145 0.000 1.295 48 K HN 1.107 nan 8.250 nan 0.000 0.433 49 G N 1.537 110.423 108.800 0.144 0.000 2.361 49 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.331 49 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.331 49 G C -2.620 172.355 174.900 0.125 0.000 1.324 49 G CA -0.985 44.188 45.100 0.122 0.000 0.984 49 G HN 0.320 nan 8.290 nan 0.000 0.586 50 P HA -0.018 nan 4.420 nan 0.000 0.220 50 P C 1.142 178.497 177.300 0.091 0.000 1.148 50 P CA 1.250 64.397 63.100 0.079 0.000 0.803 50 P CB 0.092 31.827 31.700 0.058 0.000 0.782 51 Q N -1.982 117.874 119.800 0.094 0.000 2.222 51 Q HA 0.127 4.466 4.340 -0.002 0.000 0.206 51 Q C 1.310 177.341 176.000 0.051 0.000 0.877 51 Q CA -0.353 55.488 55.803 0.064 0.000 0.958 51 Q CB -0.637 28.127 28.738 0.043 0.000 1.075 51 Q HN 0.117 nan 8.270 nan 0.000 0.483 52 F N 1.386 121.327 119.950 -0.016 0.000 2.045 52 F HA -0.340 4.186 4.527 -0.002 0.000 0.297 52 F C 1.665 177.446 175.800 -0.032 0.000 1.114 52 F CA 1.769 59.748 58.000 -0.035 0.000 1.207 52 F CB -0.142 38.822 39.000 -0.059 0.000 0.964 52 F HN 0.248 nan 8.300 nan 0.000 0.486 53 I N 0.596 121.071 120.570 -0.160 0.000 2.353 53 I HA -0.027 4.142 4.170 -0.002 0.000 0.248 53 I C 2.358 178.345 176.117 -0.218 0.000 1.119 53 I CA 1.508 62.635 61.300 -0.288 0.000 1.417 53 I CB -1.154 36.861 38.000 0.026 0.000 1.078 53 I HN 0.239 nan 8.210 nan 0.000 0.421 54 A N -0.355 122.384 122.820 -0.135 0.000 1.877 54 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 54 A C 2.346 179.823 177.584 -0.178 0.000 1.186 54 A CA 2.166 54.134 52.037 -0.115 0.000 0.620 54 A CB -1.156 17.808 19.000 -0.059 0.000 0.822 54 A HN 0.289 nan 8.150 nan 0.000 0.443 55 V N -0.675 119.102 119.914 -0.228 0.000 2.453 55 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 55 V C 2.396 178.304 176.094 -0.310 0.000 1.048 55 V CA 2.268 64.387 62.300 -0.302 0.000 1.049 55 V CB -1.018 30.614 31.823 -0.317 0.000 0.672 55 V HN 0.838 nan 8.190 nan 0.000 0.457 56 H N 1.060 119.826 119.070 -0.507 0.000 2.289 56 H HA -0.202 4.353 4.556 -0.002 0.000 0.296 56 H C 2.287 177.501 175.328 -0.191 0.000 1.091 56 H CA 2.471 58.214 56.048 -0.510 0.000 1.274 56 H CB 0.010 29.142 29.762 -1.049 0.000 1.364 56 H HN 0.514 nan 8.280 nan 0.000 0.490 57 E N -0.224 119.875 120.200 -0.167 0.000 2.106 57 E HA -0.193 4.155 4.350 -0.002 0.000 0.192 57 E C 2.383 178.843 176.600 -0.232 0.000 0.984 57 E CA 1.057 57.367 56.400 -0.150 0.000 0.806 57 E CB -0.144 29.510 29.700 -0.076 0.000 0.750 57 E HN 0.556 nan 8.360 nan 0.000 0.458 58 M N 0.856 120.280 119.600 -0.294 0.000 2.108 58 M HA -0.190 4.289 4.480 -0.002 0.000 0.261 58 M C 2.028 177.882 176.300 -0.743 0.000 1.066 58 M CA 1.474 56.514 55.300 -0.433 0.000 1.107 58 M CB 0.005 32.342 32.600 -0.439 0.000 1.356 58 M HN 0.106 nan 8.290 nan 0.000 0.406 59 L N -0.117 120.714 121.223 -0.653 0.000 2.131 59 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 59 L C 1.864 178.472 176.870 -0.436 0.000 1.092 59 L CA 0.976 55.455 54.840 -0.601 0.000 0.759 59 L CB -0.897 40.943 42.059 -0.366 0.000 0.903 59 L HN 0.288 nan 8.230 nan 0.000 0.435 60 D N 0.132 120.261 120.400 -0.451 0.000 2.144 60 D HA -0.117 4.522 4.640 -0.002 0.000 0.200 60 D C 2.141 178.316 176.300 -0.208 0.000 0.978 60 D CA 1.338 55.090 54.000 -0.412 0.000 0.833 60 D CB -0.221 40.343 40.800 -0.394 0.000 0.961 60 D HN 0.296 nan 8.370 nan 0.000 0.470 61 G N 0.207 108.906 108.800 -0.169 0.000 2.446 61 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 61 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 61 G C 1.371 176.345 174.900 0.124 0.000 1.168 61 G CA 0.347 45.430 45.100 -0.029 0.000 0.771 61 G HN 0.154 nan 8.290 nan 0.000 0.551 62 F N 1.235 121.147 119.950 -0.063 0.000 2.095 62 F HA -0.009 4.516 4.527 -0.002 0.000 0.298 62 F C 2.657 178.448 175.800 -0.015 0.000 1.104 62 F CA 1.180 59.172 58.000 -0.014 0.000 1.232 62 F CB -1.013 37.998 39.000 0.017 0.000 0.987 62 F HN 0.125 nan 8.300 nan 0.000 0.475 63 R N 1.062 121.630 120.500 0.112 0.000 2.081 63 R HA -0.068 4.271 4.340 -0.002 0.000 0.235 63 R C 2.157 178.449 176.300 -0.013 0.000 1.131 63 R CA 1.598 57.698 56.100 0.001 0.000 0.960 63 R CB -1.021 29.198 30.300 -0.135 0.000 0.856 63 R HN 0.142 nan 8.270 nan 0.000 0.436 64 A N 0.927 123.733 122.820 -0.024 0.000 1.908 64 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 64 A C 1.975 179.540 177.584 -0.030 0.000 1.181 64 A CA 1.689 53.706 52.037 -0.032 0.000 0.627 64 A CB -0.490 18.489 19.000 -0.035 0.000 0.818 64 A HN 0.456 nan 8.150 nan 0.000 0.445 65 E N -0.077 120.129 120.200 0.010 0.000 2.072 65 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 65 E C 2.081 178.681 176.600 0.000 0.000 0.985 65 E CA 0.974 57.368 56.400 -0.011 0.000 0.801 65 E CB -0.367 29.381 29.700 0.078 0.000 0.750 65 E HN 0.670 nan 8.360 nan 0.000 0.452 66 L N 1.289 122.550 121.223 0.064 0.000 2.083 66 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 66 L C 2.084 178.965 176.870 0.018 0.000 1.083 66 L CA 1.015 55.899 54.840 0.072 0.000 0.752 66 L CB -0.389 41.686 42.059 0.028 0.000 0.899 66 L HN 0.001 nan 8.230 nan 0.000 0.433 67 D N 0.024 120.411 120.400 -0.023 0.000 2.123 67 D HA -0.186 4.453 4.640 -0.002 0.000 0.196 67 D C 1.789 178.052 176.300 -0.062 0.000 0.992 67 D CA 1.214 55.192 54.000 -0.036 0.000 0.833 67 D CB -0.180 40.595 40.800 -0.042 0.000 0.954 67 D HN 0.281 nan 8.370 nan 0.000 0.455 68 D N -0.458 119.863 120.400 -0.132 0.000 2.144 68 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 68 D C 1.983 178.161 176.300 -0.203 0.000 0.978 68 D CA 0.839 54.717 54.000 -0.204 0.000 0.833 68 D CB -0.229 40.385 40.800 -0.310 0.000 0.961 68 D HN 0.383 nan 8.370 nan 0.000 0.470 69 H N 0.065 119.126 119.070 -0.016 0.000 2.395 69 H HA 0.010 4.564 4.556 -0.003 0.000 0.299 69 H C 2.407 177.730 175.328 -0.009 0.000 1.070 69 H CA 0.398 56.438 56.048 -0.012 0.000 1.356 69 H CB -0.392 29.367 29.762 -0.005 0.000 1.401 69 H HN 0.003 nan 8.280 nan 0.000 0.524 70 V N 1.288 121.257 119.914 0.092 0.000 2.282 70 V HA -0.279 3.839 4.120 -0.002 0.000 0.249 70 V C 2.278 178.386 176.094 0.023 0.000 1.057 70 V CA 2.336 64.665 62.300 0.049 0.000 1.032 70 V CB -0.492 31.344 31.823 0.022 0.000 0.645 70 V HN 0.359 nan 8.190 nan 0.000 0.447 71 D N -0.683 119.716 120.400 -0.001 0.000 2.117 71 D HA -0.155 4.483 4.640 -0.002 0.000 0.197 71 D C 2.181 178.470 176.300 -0.019 0.000 0.987 71 D CA 1.787 55.777 54.000 -0.018 0.000 0.829 71 D CB -0.074 40.706 40.800 -0.033 0.000 0.961 71 D HN 0.422 nan 8.370 nan 0.000 0.460 72 T N -0.158 114.389 114.554 -0.012 0.000 2.777 72 T HA -0.072 4.276 4.350 -0.002 0.000 0.266 72 T C 2.045 176.722 174.700 -0.038 0.000 1.040 72 T CA 0.789 62.876 62.100 -0.020 0.000 1.141 72 T CB -0.185 68.686 68.868 0.006 0.000 0.868 72 T HN 0.180 nan 8.240 nan 0.000 0.444 73 I N 1.311 121.873 120.570 -0.013 0.000 2.142 73 I HA -0.167 4.002 4.170 -0.002 0.000 0.240 73 I C 2.948 179.055 176.117 -0.018 0.000 1.078 73 I CA 1.134 62.417 61.300 -0.028 0.000 1.343 73 I CB -0.503 37.535 38.000 0.064 0.000 1.046 73 I HN 0.185 nan 8.210 nan 0.000 0.405 74 A N 0.449 123.268 122.820 -0.002 0.000 1.883 74 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 74 A C 2.204 179.767 177.584 -0.035 0.000 1.186 74 A CA 1.911 53.941 52.037 -0.012 0.000 0.624 74 A CB -0.672 18.320 19.000 -0.013 0.000 0.822 74 A HN 0.471 nan 8.150 nan 0.000 0.444 75 E N -1.242 118.934 120.200 -0.040 0.000 2.204 75 E HA -0.176 4.172 4.350 -0.002 0.000 0.194 75 E C 2.232 178.801 176.600 -0.052 0.000 0.989 75 E CA 0.977 57.349 56.400 -0.048 0.000 0.824 75 E CB -0.078 29.594 29.700 -0.045 0.000 0.756 75 E HN 0.485 nan 8.360 nan 0.000 0.477 76 R N 1.364 121.827 120.500 -0.061 0.000 2.075 76 R HA -0.064 4.275 4.340 -0.002 0.000 0.232 76 R C 2.015 178.283 176.300 -0.053 0.000 1.126 76 R CA 1.549 57.605 56.100 -0.072 0.000 0.963 76 R CB -0.610 29.619 30.300 -0.119 0.000 0.858 76 R HN 0.118 nan 8.270 nan 0.000 0.435 77 A N -0.152 122.645 122.820 -0.040 0.000 1.908 77 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 77 A C 2.278 179.847 177.584 -0.025 0.000 1.181 77 A CA 1.921 53.948 52.037 -0.017 0.000 0.627 77 A CB -0.739 18.263 19.000 0.002 0.000 0.818 77 A HN 0.192 nan 8.150 nan 0.000 0.445 78 V N -0.344 119.544 119.914 -0.044 0.000 2.358 78 V HA -0.302 3.816 4.120 -0.002 0.000 0.246 78 V C 2.565 178.636 176.094 -0.037 0.000 1.047 78 V CA 2.139 64.408 62.300 -0.051 0.000 1.035 78 V CB -1.014 30.766 31.823 -0.072 0.000 0.658 78 V HN 0.632 nan 8.190 nan 0.000 0.452 79 Q N 0.092 119.869 119.800 -0.038 0.000 2.135 79 Q HA -0.146 4.193 4.340 -0.002 0.000 0.204 79 Q C 1.983 177.971 176.000 -0.019 0.000 0.981 79 Q CA 2.014 57.798 55.803 -0.032 0.000 0.856 79 Q CB -0.259 28.457 28.738 -0.037 0.000 0.902 79 Q HN 0.875 nan 8.270 nan 0.000 0.425 80 I N -4.395 116.166 120.570 -0.015 0.000 3.810 80 I HA 0.375 4.544 4.170 -0.002 0.000 0.322 80 I C 0.737 176.861 176.117 0.012 0.000 1.288 80 I CA 0.545 61.843 61.300 -0.003 0.000 1.143 80 I CB 0.062 38.059 38.000 -0.005 0.000 1.012 80 I HN 0.189 nan 8.210 nan 0.000 0.423 81 G N 0.766 109.576 108.800 0.017 0.000 2.148 81 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.203 81 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.203 81 G C 0.342 175.277 174.900 0.059 0.000 0.993 81 G CA -0.320 44.807 45.100 0.045 0.000 0.661 81 G HN 0.822 nan 8.290 nan 0.000 0.518 82 G N -1.186 107.634 108.800 0.033 0.000 2.642 82 G HA2 0.692 4.651 3.960 -0.002 0.000 0.291 82 G HA3 0.692 4.651 3.960 -0.002 0.000 0.291 82 G C -0.357 174.533 174.900 -0.016 0.000 1.345 82 G CA 0.270 45.389 45.100 0.033 0.000 1.043 82 G HN 0.534 nan 8.290 nan 0.000 0.528 83 T N 0.153 114.661 114.554 -0.076 0.000 2.824 83 T HA 0.607 4.956 4.350 -0.002 0.000 0.280 83 T C 0.091 174.539 174.700 -0.420 0.000 0.995 83 T CA -0.037 61.886 62.100 -0.296 0.000 1.009 83 T CB 1.534 70.123 68.868 -0.466 0.000 0.955 83 T HN 0.794 nan 8.240 nan 0.000 0.452 84 A N 2.838 125.430 122.820 -0.381 0.000 2.274 84 A HA 0.649 4.968 4.320 -0.002 0.000 0.309 84 A C -1.250 176.123 177.584 -0.352 0.000 1.226 84 A CA -0.499 51.388 52.037 -0.250 0.000 0.853 84 A CB 0.068 18.998 19.000 -0.117 0.000 1.146 84 A HN 0.846 nan 8.150 nan 0.000 0.518 85 Y N 1.531 121.841 120.300 0.017 0.000 2.478 85 Y HA 0.500 5.049 4.550 -0.002 0.000 0.329 85 Y C 1.156 177.064 175.900 0.014 0.000 0.967 85 Y CA -0.092 58.018 58.100 0.016 0.000 1.255 85 Y CB 1.873 40.343 38.460 0.017 0.000 1.103 85 Y HN 0.726 nan 8.280 nan 0.000 0.497 86 G N 1.123 109.997 108.800 0.123 0.000 4.110 86 G HA2 0.083 4.042 3.960 -0.002 0.000 0.292 86 G HA3 0.083 4.042 3.960 -0.002 0.000 0.292 86 G C 0.093 175.031 174.900 0.063 0.000 1.020 86 G CA -0.360 44.786 45.100 0.077 0.000 0.808 86 G HN 0.521 nan 8.290 nan 0.000 0.474 87 T N -2.171 112.430 114.554 0.078 0.000 2.828 87 T HA 0.328 4.677 4.350 -0.002 0.000 0.290 87 T C 1.972 176.703 174.700 0.052 0.000 1.019 87 T CA 0.664 62.800 62.100 0.060 0.000 1.031 87 T CB 1.268 70.176 68.868 0.066 0.000 1.001 87 T HN 0.134 nan 8.240 nan 0.000 0.531 88 T N -0.339 114.241 114.554 0.044 0.000 2.759 88 T HA -0.221 4.127 4.350 -0.002 0.000 0.269 88 T C 1.803 176.524 174.700 0.036 0.000 1.042 88 T CA 1.386 63.510 62.100 0.039 0.000 1.140 88 T CB -0.608 68.284 68.868 0.039 0.000 0.864 88 T HN 0.612 nan 8.240 nan 0.000 0.455 89 Q N 0.770 120.592 119.800 0.036 0.000 2.119 89 Q HA 0.074 4.413 4.340 -0.002 0.000 0.201 89 Q C 2.587 178.601 176.000 0.024 0.000 0.972 89 Q CA 1.111 56.931 55.803 0.029 0.000 0.847 89 Q CB -0.731 28.024 28.738 0.029 0.000 0.903 89 Q HN 0.473 nan 8.270 nan 0.000 0.433 90 V N -0.474 119.461 119.914 0.035 0.000 2.307 90 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 90 V C 2.088 178.195 176.094 0.022 0.000 1.045 90 V CA 1.334 63.649 62.300 0.025 0.000 1.024 90 V CB -0.524 31.337 31.823 0.063 0.000 0.651 90 V HN 0.177 nan 8.190 nan 0.000 0.449 91 V N -0.422 119.512 119.914 0.033 0.000 2.332 91 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 91 V C 2.465 178.569 176.094 0.017 0.000 1.055 91 V CA 2.093 64.408 62.300 0.026 0.000 1.038 91 V CB -0.436 31.403 31.823 0.028 0.000 0.651 91 V HN 0.439 nan 8.190 nan 0.000 0.450 92 V N 0.299 120.225 119.914 0.020 0.000 2.626 92 V HA -0.215 3.904 4.120 -0.002 0.000 0.252 92 V C 2.700 178.800 176.094 0.010 0.000 1.067 92 V CA 2.605 64.916 62.300 0.018 0.000 1.081 92 V CB -0.305 31.532 31.823 0.023 0.000 0.686 92 V HN 0.672 nan 8.190 nan 0.000 0.468 93 K N -1.015 119.388 120.400 0.004 0.000 2.137 93 K HA 0.012 4.331 4.320 -0.002 0.000 0.202 93 K C 1.817 178.410 176.600 -0.011 0.000 1.052 93 K CA 1.184 57.468 56.287 -0.006 0.000 0.961 93 K CB -0.237 32.255 32.500 -0.015 0.000 0.741 93 K HN 0.588 nan 8.250 nan 0.000 0.452 94 E N 0.149 120.343 120.200 -0.010 0.000 2.431 94 E HA 0.079 4.427 4.350 -0.002 0.000 0.200 94 E C 0.310 176.904 176.600 -0.010 0.000 0.995 94 E CA 0.110 56.502 56.400 -0.014 0.000 0.915 94 E CB 0.412 30.102 29.700 -0.016 0.000 0.930 94 E HN 0.363 nan 8.360 nan 0.000 0.496 95 S N 0.535 116.232 115.700 -0.005 0.000 2.531 95 S HA 0.275 4.744 4.470 -0.002 0.000 0.279 95 S C 0.960 175.555 174.600 -0.008 0.000 1.305 95 S CA 0.254 58.448 58.200 -0.009 0.000 1.058 95 S CB 0.885 64.082 63.200 -0.005 0.000 0.899 95 S HN 0.287 nan 8.310 nan 0.000 0.493 96 R N 4.240 124.731 120.500 -0.014 0.000 2.334 96 R HA 0.406 4.745 4.340 -0.002 0.000 0.220 96 R C 0.639 176.936 176.300 -0.005 0.000 0.917 96 R CA 0.204 56.297 56.100 -0.011 0.000 1.073 96 R CB -1.006 29.283 30.300 -0.018 0.000 1.056 96 R HN 0.755 nan 8.270 nan 0.000 0.506 97 L N 1.647 122.868 121.223 -0.002 0.000 2.416 97 L HA 0.190 4.529 4.340 -0.002 0.000 0.272 97 L C 0.713 177.601 176.870 0.029 0.000 1.161 97 L CA -0.337 54.510 54.840 0.012 0.000 0.845 97 L CB 1.083 43.149 42.059 0.012 0.000 1.119 97 L HN 0.294 nan 8.230 nan 0.000 0.464 98 K N 4.660 125.080 120.400 0.034 0.000 2.472 98 K HA 0.095 4.414 4.320 -0.002 0.000 0.280 98 K C -2.182 174.453 176.600 0.057 0.000 1.028 98 K CA -1.251 55.055 56.287 0.032 0.000 1.045 98 K CB 0.498 33.011 32.500 0.021 0.000 0.902 98 K HN 0.216 nan 8.250 nan 0.000 0.478 99 P HA -0.149 nan 4.420 nan 0.000 0.263 99 P C -1.234 176.125 177.300 0.098 0.000 1.175 99 P CA 0.337 63.483 63.100 0.076 0.000 0.761 99 P CB 0.163 31.893 31.700 0.049 0.000 0.794 100 Y N 6.027 126.339 120.300 0.020 0.000 2.335 100 Y HA 0.248 4.796 4.550 -0.002 0.000 0.331 100 Y C -1.605 174.303 175.900 0.012 0.000 1.094 100 Y CA -2.059 56.054 58.100 0.022 0.000 1.253 100 Y CB 0.212 38.698 38.460 0.044 0.000 1.203 100 Y HN 0.355 nan 8.280 nan 0.000 0.508 101 P HA 0.035 nan 4.420 nan 0.000 0.271 101 P C 0.018 177.251 177.300 -0.112 0.000 1.216 101 P CA -0.040 62.921 63.100 -0.232 0.000 0.771 101 P CB 0.976 32.471 31.700 -0.342 0.000 0.864 102 T N -2.564 111.980 114.554 -0.016 0.000 3.105 102 T HA 0.055 4.404 4.350 -0.002 0.000 0.253 102 T C 0.399 175.067 174.700 -0.053 0.000 1.047 102 T CA -0.097 62.029 62.100 0.043 0.000 0.944 102 T CB -0.476 68.452 68.868 0.101 0.000 1.016 102 T HN 0.403 nan 8.240 nan 0.000 0.544 103 D N 1.579 121.893 120.400 -0.143 0.000 2.623 103 D HA 0.205 4.844 4.640 -0.002 0.000 0.252 103 D C 0.409 176.505 176.300 -0.342 0.000 1.294 103 D CA -0.704 53.217 54.000 -0.131 0.000 0.824 103 D CB -0.517 40.298 40.800 0.026 0.000 1.070 103 D HN 0.723 nan 8.370 nan 0.000 0.487 104 I N -3.766 116.417 120.570 -0.646 0.000 2.693 104 I HA 0.606 4.774 4.170 -0.002 0.000 0.303 104 I C -0.514 175.050 176.117 -0.922 0.000 1.025 104 I CA -1.111 59.810 61.300 -0.632 0.000 1.086 104 I CB 1.716 39.379 38.000 -0.562 0.000 1.268 104 I HN -0.270 nan 8.210 nan 0.000 0.440 105 Y N 2.579 122.898 120.300 0.032 0.000 2.856 105 Y HA 0.467 5.016 4.550 -0.002 0.000 0.252 105 Y C 1.369 177.436 175.900 0.278 0.000 1.145 105 Y CA 0.238 58.485 58.100 0.245 0.000 1.204 105 Y CB -0.394 38.156 38.460 0.150 0.000 1.403 105 Y HN 0.711 nan 8.280 nan 0.000 0.462 106 A N 1.228 124.225 122.820 0.295 0.000 2.565 106 A HA 0.199 4.518 4.320 -0.002 0.000 0.237 106 A C 1.437 179.181 177.584 0.266 0.000 1.053 106 A CA 0.233 52.413 52.037 0.238 0.000 0.755 106 A CB 0.101 19.203 19.000 0.171 0.000 0.980 106 A HN 0.249 nan 8.150 nan 0.000 0.506 107 V N 2.125 122.184 119.914 0.242 0.000 2.324 107 V HA -0.309 3.810 4.120 -0.002 0.000 0.250 107 V C 2.277 178.468 176.094 0.161 0.000 1.060 107 V CA 2.868 65.287 62.300 0.198 0.000 1.042 107 V CB -1.300 30.597 31.823 0.123 0.000 0.650 107 V HN 1.140 nan 8.190 nan 0.000 0.450 108 H N 0.381 119.502 119.070 0.084 0.000 2.352 108 H HA -0.169 4.386 4.556 -0.002 0.000 0.299 108 H C 2.079 177.435 175.328 0.047 0.000 1.097 108 H CA 2.154 58.237 56.048 0.059 0.000 1.311 108 H CB -0.145 29.646 29.762 0.048 0.000 1.377 108 H HN 0.429 nan 8.280 nan 0.000 0.504 109 D N -0.561 119.876 120.400 0.061 0.000 2.117 109 D HA -0.148 4.490 4.640 -0.002 0.000 0.197 109 D C 2.149 178.366 176.300 -0.139 0.000 0.987 109 D CA 1.160 55.121 54.000 -0.066 0.000 0.829 109 D CB -0.403 40.343 40.800 -0.090 0.000 0.961 109 D HN 0.577 nan 8.370 nan 0.000 0.460 110 H N 0.442 119.513 119.070 0.002 0.000 2.352 110 H HA -0.033 4.521 4.556 -0.002 0.000 0.299 110 H C 2.478 177.828 175.328 0.036 0.000 1.097 110 H CA 0.668 56.757 56.048 0.068 0.000 1.311 110 H CB -0.259 29.563 29.762 0.099 0.000 1.377 110 H HN 0.166 nan 8.280 nan 0.000 0.504 111 L N -0.038 121.218 121.223 0.055 0.000 2.012 111 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 111 L C 2.727 179.566 176.870 -0.051 0.000 1.073 111 L CA 0.807 55.626 54.840 -0.035 0.000 0.748 111 L CB -0.385 41.603 42.059 -0.118 0.000 0.891 111 L HN 0.057 nan 8.230 nan 0.000 0.431 112 V N -0.216 119.608 119.914 -0.150 0.000 2.427 112 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 112 V C 2.670 178.754 176.094 -0.017 0.000 1.051 112 V CA 1.698 63.931 62.300 -0.113 0.000 1.048 112 V CB -0.746 30.970 31.823 -0.178 0.000 0.666 112 V HN 0.475 nan 8.190 nan 0.000 0.456 113 A N -0.287 122.528 122.820 -0.007 0.000 1.898 113 A HA -0.118 4.200 4.320 -0.002 0.000 0.216 113 A C 2.205 179.936 177.584 0.245 0.000 1.181 113 A CA 1.585 53.641 52.037 0.031 0.000 0.620 113 A CB -0.491 18.396 19.000 -0.189 0.000 0.819 113 A HN 0.482 nan 8.150 nan 0.000 0.442 114 L N -0.607 120.802 121.223 0.309 0.000 2.046 114 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 114 L C 2.463 179.497 176.870 0.274 0.000 1.077 114 L CA 1.219 56.260 54.840 0.334 0.000 0.747 114 L CB -0.476 41.710 42.059 0.212 0.000 0.896 114 L HN 0.370 nan 8.230 nan 0.000 0.432 115 I N -0.263 120.398 120.570 0.152 0.000 2.208 115 I HA -0.325 3.844 4.170 -0.002 0.000 0.245 115 I C 2.635 178.837 176.117 0.140 0.000 1.097 115 I CA 1.402 62.779 61.300 0.128 0.000 1.363 115 I CB -0.257 37.787 38.000 0.074 0.000 1.051 115 I HN 0.356 nan 8.210 nan 0.000 0.413 116 E N 1.086 121.356 120.200 0.118 0.000 2.038 116 E HA -0.291 4.058 4.350 -0.002 0.000 0.195 116 E C 2.335 178.997 176.600 0.103 0.000 1.000 116 E CA 1.579 58.034 56.400 0.092 0.000 0.803 116 E CB 0.069 29.811 29.700 0.069 0.000 0.750 116 E HN 0.286 nan 8.360 nan 0.000 0.448 117 R N -0.746 119.843 120.500 0.148 0.000 2.075 117 R HA -0.078 4.260 4.340 -0.002 0.000 0.232 117 R C 2.224 178.546 176.300 0.037 0.000 1.126 117 R CA 1.577 57.735 56.100 0.097 0.000 0.963 117 R CB -0.661 29.718 30.300 0.130 0.000 0.858 117 R HN 0.325 nan 8.270 nan 0.000 0.435 118 Y N -0.241 120.066 120.300 0.011 0.000 2.165 118 Y HA -0.164 4.384 4.550 -0.002 0.000 0.286 118 Y C 2.479 178.360 175.900 -0.030 0.000 1.155 118 Y CA 1.504 59.586 58.100 -0.030 0.000 1.164 118 Y CB -0.606 37.826 38.460 -0.047 0.000 0.978 118 Y HN 0.220 nan 8.280 nan 0.000 0.513 119 G N -0.236 108.642 108.800 0.131 0.000 2.459 119 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 119 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 119 G C 1.199 176.108 174.900 0.015 0.000 1.183 119 G CA 1.471 46.610 45.100 0.066 0.000 0.776 119 G HN 0.278 nan 8.290 nan 0.000 0.552 120 D N 0.001 120.404 120.400 0.006 0.000 2.097 120 D HA -0.086 4.553 4.640 -0.002 0.000 0.195 120 D C 2.785 179.050 176.300 -0.057 0.000 0.989 120 D CA 0.824 54.810 54.000 -0.022 0.000 0.827 120 D CB -0.463 40.326 40.800 -0.018 0.000 0.966 120 D HN 0.208 nan 8.370 nan 0.000 0.456 121 V N 1.077 120.938 119.914 -0.089 0.000 2.358 121 V HA -0.188 3.930 4.120 -0.002 0.000 0.246 121 V C 2.471 178.494 176.094 -0.118 0.000 1.047 121 V CA 1.659 63.881 62.300 -0.130 0.000 1.035 121 V CB -0.841 30.856 31.823 -0.210 0.000 0.658 121 V HN 0.186 nan 8.190 nan 0.000 0.452 122 A N 0.631 123.397 122.820 -0.090 0.000 1.908 122 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 122 A C 2.066 179.608 177.584 -0.070 0.000 1.181 122 A CA 2.189 54.185 52.037 -0.069 0.000 0.627 122 A CB -0.668 18.321 19.000 -0.018 0.000 0.818 122 A HN 0.593 nan 8.150 nan 0.000 0.445 123 N N -0.357 118.309 118.700 -0.058 0.000 2.188 123 N HA -0.104 4.635 4.740 -0.002 0.000 0.184 123 N C 1.589 177.045 175.510 -0.089 0.000 1.018 123 N CA 1.361 54.376 53.050 -0.059 0.000 0.858 123 N CB -0.553 37.911 38.487 -0.039 0.000 0.989 123 N HN 0.437 nan 8.380 nan 0.000 0.426 124 L N 0.992 122.152 121.223 -0.105 0.000 2.017 124 L HA -0.068 4.270 4.340 -0.002 0.000 0.208 124 L C 1.955 178.695 176.870 -0.216 0.000 1.073 124 L CA 1.414 56.168 54.840 -0.142 0.000 0.745 124 L CB -0.686 41.292 42.059 -0.134 0.000 0.894 124 L HN -0.105 nan 8.230 nan 0.000 0.432 125 V N -0.105 119.682 119.914 -0.212 0.000 2.427 125 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 125 V C 2.784 178.739 176.094 -0.230 0.000 1.051 125 V CA 2.001 64.134 62.300 -0.279 0.000 1.048 125 V CB -0.785 30.937 31.823 -0.168 0.000 0.666 125 V HN 0.485 nan 8.190 nan 0.000 0.456 126 R N 0.289 120.704 120.500 -0.142 0.000 2.081 126 R HA -0.204 4.134 4.340 -0.002 0.000 0.235 126 R C 2.453 178.692 176.300 -0.102 0.000 1.131 126 R CA 1.949 57.992 56.100 -0.094 0.000 0.960 126 R CB -0.231 30.030 30.300 -0.066 0.000 0.856 126 R HN 0.497 nan 8.270 nan 0.000 0.436 127 K N -0.164 120.162 120.400 -0.122 0.000 2.097 127 K HA -0.088 4.231 4.320 -0.002 0.000 0.206 127 K C 1.758 178.269 176.600 -0.149 0.000 1.049 127 K CA 1.896 58.115 56.287 -0.114 0.000 0.933 127 K CB 0.015 32.451 32.500 -0.106 0.000 0.717 127 K HN 0.066 nan 8.250 nan 0.000 0.442 128 S N 0.957 116.488 115.700 -0.282 0.000 2.447 128 S HA -0.061 4.408 4.470 -0.002 0.000 0.233 128 S C 1.746 176.232 174.600 -0.190 0.000 1.006 128 S CA 0.980 58.924 58.200 -0.427 0.000 0.957 128 S CB -0.251 62.325 63.200 -1.040 0.000 0.773 128 S HN 0.285 nan 8.310 nan 0.000 0.507 129 I N 2.112 122.641 120.570 -0.068 0.000 2.163 129 I HA -0.255 3.913 4.170 -0.002 0.000 0.243 129 I C 2.961 179.120 176.117 0.071 0.000 1.085 129 I CA 1.742 63.108 61.300 0.110 0.000 1.347 129 I CB -0.569 37.469 38.000 0.063 0.000 1.044 129 I HN 0.363 nan 8.210 nan 0.000 0.408 130 K N 0.195 120.602 120.400 0.011 0.000 2.057 130 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 130 K C 1.708 178.317 176.600 0.015 0.000 1.050 130 K CA 1.912 58.203 56.287 0.008 0.000 0.935 130 K CB -1.047 31.446 32.500 -0.012 0.000 0.715 130 K HN 0.310 nan 8.250 nan 0.000 0.439 131 D N 0.306 120.706 120.400 0.001 0.000 2.149 131 D HA -0.062 4.577 4.640 -0.002 0.000 0.198 131 D C 2.180 178.513 176.300 0.055 0.000 0.990 131 D CA 1.582 55.589 54.000 0.012 0.000 0.839 131 D CB -0.252 40.537 40.800 -0.019 0.000 0.948 131 D HN 0.501 nan 8.370 nan 0.000 0.460 132 A N 1.035 123.921 122.820 0.110 0.000 1.897 132 A HA -0.160 4.158 4.320 -0.002 0.000 0.215 132 A C 1.914 179.544 177.584 0.076 0.000 1.181 132 A CA 1.423 53.542 52.037 0.137 0.000 0.620 132 A CB -0.315 18.834 19.000 0.248 0.000 0.821 132 A HN 0.000 nan 8.150 nan 0.000 0.443 133 D N 0.369 120.808 120.400 0.065 0.000 2.104 133 D HA -0.144 4.495 4.640 -0.002 0.000 0.194 133 D C 1.308 177.624 176.300 0.027 0.000 0.994 133 D CA 1.483 55.506 54.000 0.038 0.000 0.830 133 D CB -0.402 40.416 40.800 0.031 0.000 0.959 133 D HN 0.346 nan 8.370 nan 0.000 0.452 134 D N 0.306 120.722 120.400 0.025 0.000 2.158 134 D HA -0.127 4.512 4.640 -0.002 0.000 0.197 134 D C 1.723 178.035 176.300 0.019 0.000 0.995 134 D CA 1.134 55.144 54.000 0.018 0.000 0.846 134 D CB -0.230 40.577 40.800 0.013 0.000 0.941 134 D HN 0.172 nan 8.370 nan 0.000 0.456 135 A N -0.511 122.326 122.820 0.027 0.000 2.238 135 A HA 0.387 4.706 4.320 -0.002 0.000 0.208 135 A C 1.712 179.308 177.584 0.021 0.000 1.177 135 A CA 1.069 53.121 52.037 0.026 0.000 0.804 135 A CB -0.200 18.821 19.000 0.035 0.000 0.823 135 A HN 0.260 nan 8.150 nan 0.000 0.482 136 G N -0.492 108.320 108.800 0.019 0.000 2.137 136 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.237 136 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.237 136 G C -0.183 174.724 174.900 0.011 0.000 1.002 136 G CA 0.327 45.435 45.100 0.013 0.000 0.702 136 G HN 0.545 nan 8.290 nan 0.000 0.515 137 D N 0.312 120.722 120.400 0.016 0.000 2.485 137 D HA 0.394 5.032 4.640 -0.002 0.000 0.256 137 D C 1.107 177.407 176.300 0.001 0.000 1.141 137 D CA -0.594 53.410 54.000 0.006 0.000 0.942 137 D CB 0.304 41.109 40.800 0.008 0.000 1.003 137 D HN 0.097 nan 8.370 nan 0.000 0.507 138 D N 1.592 121.990 120.400 -0.004 0.000 2.144 138 D HA -0.145 4.493 4.640 -0.002 0.000 0.199 138 D C 0.977 177.263 176.300 -0.022 0.000 0.984 138 D CA 0.873 54.870 54.000 -0.006 0.000 0.834 138 D CB 0.451 41.248 40.800 -0.005 0.000 0.955 138 D HN 0.470 nan 8.370 nan 0.000 0.465 139 D N 0.108 120.487 120.400 -0.036 0.000 2.097 139 D HA -0.090 4.548 4.640 -0.002 0.000 0.195 139 D C 2.030 178.268 176.300 -0.103 0.000 0.989 139 D CA 1.068 55.033 54.000 -0.057 0.000 0.827 139 D CB -0.580 40.187 40.800 -0.055 0.000 0.966 139 D HN 0.126 nan 8.370 nan 0.000 0.456 140 T N 0.808 115.288 114.554 -0.123 0.000 2.746 140 T HA -0.115 4.234 4.350 -0.002 0.000 0.267 140 T C 2.015 176.564 174.700 -0.251 0.000 1.039 140 T CA 1.472 63.420 62.100 -0.252 0.000 1.142 140 T CB -0.313 68.440 68.868 -0.191 0.000 0.866 140 T HN 0.199 nan 8.240 nan 0.000 0.444 141 A N 1.489 124.286 122.820 -0.040 0.000 1.908 141 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 141 A C 2.090 179.693 177.584 0.031 0.000 1.181 141 A CA 2.225 54.304 52.037 0.070 0.000 0.627 141 A CB -0.877 18.162 19.000 0.065 0.000 0.818 141 A HN 0.533 nan 8.150 nan 0.000 0.445 142 D N -0.496 119.889 120.400 -0.024 0.000 2.117 142 D HA -0.098 4.540 4.640 -0.002 0.000 0.198 142 D C 1.732 178.009 176.300 -0.039 0.000 0.982 142 D CA 1.244 55.232 54.000 -0.020 0.000 0.828 142 D CB -0.195 40.590 40.800 -0.026 0.000 0.967 142 D HN 0.484 nan 8.370 nan 0.000 0.464 143 I N -0.262 120.237 120.570 -0.118 0.000 2.163 143 I HA -0.287 3.882 4.170 -0.002 0.000 0.243 143 I C 1.717 177.766 176.117 -0.112 0.000 1.085 143 I CA 0.829 62.035 61.300 -0.157 0.000 1.347 143 I CB -0.293 37.529 38.000 -0.297 0.000 1.044 143 I HN 0.058 nan 8.210 nan 0.000 0.408 144 F N 0.688 120.615 119.950 -0.038 0.000 2.269 144 F HA -0.166 4.361 4.527 -0.001 0.000 0.301 144 F C 2.681 178.427 175.800 -0.090 0.000 1.082 144 F CA 1.234 59.192 58.000 -0.070 0.000 1.360 144 F CB -1.618 37.350 39.000 -0.052 0.000 1.041 144 F HN 0.028 nan 8.300 nan 0.000 0.512 145 T N -0.130 114.486 114.554 0.104 0.000 2.777 145 T HA -0.144 4.205 4.350 -0.002 0.000 0.266 145 T C 2.357 177.051 174.700 -0.010 0.000 1.040 145 T CA 1.352 63.473 62.100 0.035 0.000 1.141 145 T CB -0.611 68.273 68.868 0.027 0.000 0.868 145 T HN 0.269 nan 8.240 nan 0.000 0.444 146 A N 1.517 124.330 122.820 -0.012 0.000 1.877 146 A HA 0.167 4.486 4.320 -0.002 0.000 0.216 146 A C 2.657 180.114 177.584 -0.212 0.000 1.186 146 A CA 1.839 53.872 52.037 -0.007 0.000 0.620 146 A CB -1.168 17.894 19.000 0.105 0.000 0.822 146 A HN 0.497 nan 8.150 nan 0.000 0.443 147 A N -0.798 121.758 122.820 -0.440 0.000 1.902 147 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 147 A C 2.503 179.859 177.584 -0.379 0.000 1.181 147 A CA 2.279 53.810 52.037 -0.842 0.000 0.623 147 A CB -1.036 17.715 19.000 -0.415 0.000 0.818 147 A HN 0.583 nan 8.150 nan 0.000 0.443 148 S N -0.722 114.875 115.700 -0.172 0.000 2.368 148 S HA -0.201 4.267 4.470 -0.002 0.000 0.225 148 S C 2.188 176.734 174.600 -0.090 0.000 1.030 148 S CA 1.517 59.654 58.200 -0.105 0.000 0.999 148 S CB -0.358 62.809 63.200 -0.056 0.000 0.844 148 S HN 0.604 nan 8.310 nan 0.000 0.459 149 R N 0.377 120.831 120.500 -0.077 0.000 2.091 149 R HA -0.065 4.274 4.340 -0.002 0.000 0.238 149 R C 2.795 179.065 176.300 -0.051 0.000 1.136 149 R CA 1.626 57.698 56.100 -0.046 0.000 0.959 149 R CB -0.706 29.582 30.300 -0.020 0.000 0.856 149 R HN 0.426 nan 8.270 nan 0.000 0.437 150 S N 0.567 116.224 115.700 -0.072 0.000 2.368 150 S HA -0.049 4.419 4.470 -0.002 0.000 0.224 150 S C 1.917 176.454 174.600 -0.105 0.000 1.029 150 S CA 0.927 59.098 58.200 -0.048 0.000 0.988 150 S CB -0.067 63.175 63.200 0.070 0.000 0.838 150 S HN 0.187 nan 8.310 nan 0.000 0.462 151 L N 0.964 122.121 121.223 -0.110 0.000 2.056 151 L HA -0.083 4.256 4.340 -0.002 0.000 0.207 151 L C 2.198 179.040 176.870 -0.047 0.000 1.078 151 L CA 1.343 56.135 54.840 -0.081 0.000 0.749 151 L CB -0.494 41.506 42.059 -0.098 0.000 0.901 151 L HN 0.226 nan 8.230 nan 0.000 0.433 152 D N -0.316 120.061 120.400 -0.038 0.000 2.178 152 D HA -0.173 4.466 4.640 -0.002 0.000 0.202 152 D C 2.113 178.444 176.300 0.051 0.000 0.974 152 D CA 0.936 54.940 54.000 0.007 0.000 0.841 152 D CB 0.051 40.848 40.800 -0.005 0.000 0.953 152 D HN 0.184 nan 8.370 nan 0.000 0.478 153 K N 0.416 120.816 120.400 0.000 0.000 2.031 153 K HA -0.019 4.299 4.320 -0.002 0.000 0.205 153 K C 1.989 178.460 176.600 -0.215 0.000 1.049 153 K CA 1.048 57.350 56.287 0.025 0.000 0.939 153 K CB 0.002 32.455 32.500 -0.078 0.000 0.717 153 K HN 0.016 nan 8.250 nan 0.000 0.438 154 A N 1.494 124.065 122.820 -0.414 0.000 1.902 154 A HA -0.163 4.155 4.320 -0.002 0.000 0.217 154 A C 2.056 179.376 177.584 -0.439 0.000 1.181 154 A CA 1.371 52.912 52.037 -0.827 0.000 0.623 154 A CB -0.660 17.599 19.000 -1.235 0.000 0.818 154 A HN 0.398 nan 8.150 nan 0.000 0.443 155 L N -1.237 119.900 121.223 -0.144 0.000 2.042 155 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 155 L C 2.214 179.173 176.870 0.148 0.000 1.076 155 L CA 2.520 57.372 54.840 0.020 0.000 0.749 155 L CB -0.761 41.355 42.059 0.094 0.000 0.893 155 L HN 0.685 nan 8.230 nan 0.000 0.432 156 W N -0.209 121.110 121.300 0.033 0.000 2.335 156 W HA -0.260 4.398 4.660 -0.003 0.000 0.311 156 W C 2.188 178.871 176.519 0.274 0.000 1.213 156 W CA 1.533 58.953 57.345 0.125 0.000 1.274 156 W CB -0.923 28.606 29.460 0.116 0.000 1.148 156 W HN 0.178 nan 8.180 nan 0.000 0.498 157 F N 0.704 120.449 119.950 -0.342 0.000 2.120 157 F HA -0.243 4.283 4.527 -0.002 0.000 0.300 157 F C 2.409 178.208 175.800 -0.002 0.000 1.095 157 F CA 1.715 59.498 58.000 -0.362 0.000 1.249 157 F CB -1.466 37.521 39.000 -0.023 0.000 0.995 157 F HN -0.066 nan 8.300 nan 0.000 0.480 158 L N -0.495 120.883 121.223 0.259 0.000 1.988 158 L HA -0.204 4.134 4.340 -0.002 0.000 0.207 158 L C 2.374 179.354 176.870 0.183 0.000 1.071 158 L CA 1.545 56.500 54.840 0.193 0.000 0.744 158 L CB -0.769 41.317 42.059 0.046 0.000 0.893 158 L HN 0.078 nan 8.230 nan 0.000 0.433 159 E N 0.103 120.393 120.200 0.151 0.000 2.118 159 E HA -0.234 4.114 4.350 -0.002 0.000 0.195 159 E C 2.230 178.917 176.600 0.146 0.000 0.992 159 E CA 1.068 57.558 56.400 0.150 0.000 0.804 159 E CB -0.197 29.607 29.700 0.172 0.000 0.741 159 E HN 0.499 nan 8.360 nan 0.000 0.458 160 A N 0.824 123.712 122.820 0.113 0.000 2.024 160 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 160 A C 1.553 179.098 177.584 -0.064 0.000 1.164 160 A CA 1.637 53.688 52.037 0.022 0.000 0.643 160 A CB -0.731 18.173 19.000 -0.160 0.000 0.806 160 A HN 0.279 nan 8.150 nan 0.000 0.451 161 H N -1.152 117.910 119.070 -0.015 0.000 2.457 161 H HA 0.007 4.561 4.556 -0.002 0.000 0.294 161 H C 1.897 177.253 175.328 0.047 0.000 1.064 161 H CA 1.772 57.817 56.048 -0.005 0.000 1.330 161 H CB 0.185 29.935 29.762 -0.020 0.000 1.395 161 H HN 0.474 nan 8.280 nan 0.000 0.541 162 V N -2.921 117.094 119.914 0.167 0.000 3.605 162 V HA 0.084 4.203 4.120 -0.002 0.000 0.284 162 V C 1.407 177.575 176.094 0.123 0.000 1.386 162 V CA 0.203 62.598 62.300 0.158 0.000 1.053 162 V CB 0.464 32.369 31.823 0.137 0.000 0.857 162 V HN 0.183 nan 8.190 nan 0.000 0.436 163 Q N 0.845 120.707 119.800 0.103 0.000 2.369 163 Q HA 0.131 4.470 4.340 -0.002 0.000 0.206 163 Q C 0.291 176.334 176.000 0.071 0.000 0.963 163 Q CA 0.914 56.771 55.803 0.090 0.000 0.894 163 Q CB 0.261 29.060 28.738 0.102 0.000 0.965 163 Q HN 0.688 nan 8.270 nan 0.000 0.475 164 E N -1.268 118.971 120.200 0.065 0.000 2.416 164 E HA 0.168 4.517 4.350 -0.002 0.000 0.273 164 E C -0.207 176.426 176.600 0.054 0.000 0.935 164 E CA -0.104 56.326 56.400 0.050 0.000 0.784 164 E CB 1.846 31.568 29.700 0.036 0.000 1.301 164 E HN -0.010 nan 8.360 nan 0.000 0.454 165 S N -0.210 115.515 115.700 0.042 0.000 2.540 165 S HA 0.087 4.555 4.470 -0.002 0.000 0.218 165 S C 0.537 175.154 174.600 0.029 0.000 0.977 165 S CA -0.212 58.011 58.200 0.038 0.000 0.918 165 S CB -0.133 63.082 63.200 0.025 0.000 0.806 165 S HN 0.530 nan 8.310 nan 0.000 0.496 166 N N 0.000 118.714 118.700 0.024 0.000 1.763 166 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 166 N CA 0.000 53.060 53.050 0.017 0.000 0.885 166 N CB 0.000 38.495 38.487 0.013 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667