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_L 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 0.000 174.649 174.600 0.081 0.000 1.055 6 S CA 0.000 58.252 58.200 0.087 0.000 1.107 6 S CB 0.000 63.300 63.200 0.167 0.000 0.593 7 M N 2.086 121.690 119.600 0.006 0.000 2.598 7 M HA 0.636 5.117 4.480 0.001 0.000 0.317 7 M C -0.735 175.496 176.300 -0.115 0.000 1.201 7 M CA 0.085 55.394 55.300 0.016 0.000 0.971 7 M CB 0.988 33.588 32.600 -0.001 0.000 1.657 7 M HN 0.356 nan 8.290 nan 0.000 0.470 8 H N -0.648 118.421 119.070 -0.002 0.000 2.895 8 H HA 0.692 5.249 4.556 0.001 0.000 0.373 8 H C -0.562 174.763 175.328 -0.005 0.000 1.174 8 H CA -0.611 55.433 56.048 -0.005 0.000 1.144 8 H CB 1.669 31.424 29.762 -0.012 0.000 1.793 8 H HN 0.842 nan 8.280 nan 0.000 0.551 9 A N 1.423 124.303 122.820 0.101 0.000 2.425 9 A HA 0.509 4.829 4.320 0.001 0.000 0.249 9 A C 0.046 177.662 177.584 0.053 0.000 1.084 9 A CA 0.253 52.321 52.037 0.052 0.000 0.781 9 A CB 0.207 19.226 19.000 0.032 0.000 1.019 9 A HN 0.579 nan 8.150 nan 0.000 0.490 10 T N 0.687 115.261 114.554 0.032 0.000 2.923 10 T HA 0.390 4.740 4.350 0.001 0.000 0.311 10 T C 0.779 175.487 174.700 0.012 0.000 1.183 10 T CA -0.725 61.388 62.100 0.021 0.000 1.020 10 T CB 0.935 69.814 68.868 0.017 0.000 1.165 10 T HN 0.577 nan 8.240 nan 0.000 0.482 11 R N 2.052 122.556 120.500 0.007 0.000 2.237 11 R HA 0.024 4.364 4.340 0.001 0.000 0.219 11 R C 0.886 177.187 176.300 0.002 0.000 1.080 11 R CA 0.137 56.239 56.100 0.004 0.000 0.995 11 R CB -0.661 29.639 30.300 0.001 0.000 0.875 11 R HN 0.577 nan 8.270 nan 0.000 0.462 12 N N 3.007 121.708 118.700 0.001 0.000 2.365 12 N HA -0.127 4.614 4.740 0.001 0.000 0.265 12 N C -0.003 175.508 175.510 0.001 0.000 1.288 12 N CA 0.486 53.535 53.050 -0.001 0.000 0.869 12 N CB 0.643 39.129 38.487 -0.003 0.000 1.071 12 N HN 0.132 nan 8.380 nan 0.000 0.480 13 D N 3.654 124.053 120.400 -0.000 0.000 2.358 13 D HA 0.037 4.678 4.640 0.001 0.000 0.224 13 D C 0.689 176.990 176.300 0.001 0.000 1.123 13 D CA -0.292 53.708 54.000 0.001 0.000 0.833 13 D CB -0.451 40.349 40.800 0.000 0.000 0.946 13 D HN 0.388 nan 8.370 nan 0.000 0.505 14 L N 0.849 122.072 121.223 0.001 0.000 2.593 14 L HA 0.070 4.410 4.340 0.001 0.000 0.287 14 L C -1.778 175.095 176.870 0.005 0.000 1.243 14 L CA -0.988 53.853 54.840 0.002 0.000 0.890 14 L CB 0.063 42.123 42.059 0.001 0.000 1.134 14 L HN -0.106 nan 8.230 nan 0.000 0.502 15 P HA -0.043 nan 4.420 nan 0.000 0.267 15 P C 0.455 177.760 177.300 0.009 0.000 1.200 15 P CA 0.013 63.116 63.100 0.006 0.000 0.772 15 P CB 0.841 32.545 31.700 0.006 0.000 0.855 16 S N 2.809 118.514 115.700 0.008 0.000 2.387 16 S HA -0.200 4.271 4.470 0.001 0.000 0.230 16 S C 1.576 176.184 174.600 0.012 0.000 1.035 16 S CA 1.942 60.148 58.200 0.010 0.000 1.014 16 S CB -0.905 62.300 63.200 0.008 0.000 0.836 16 S HN 0.611 nan 8.310 nan 0.000 0.466 17 N N 0.512 119.219 118.700 0.011 0.000 2.354 17 N HA -0.042 4.698 4.740 0.001 0.000 0.179 17 N C 1.530 177.050 175.510 0.017 0.000 1.021 17 N CA 1.695 54.753 53.050 0.013 0.000 0.887 17 N CB -1.588 36.905 38.487 0.010 0.000 0.974 17 N HN 0.386 nan 8.380 nan 0.000 0.437 18 T N 1.310 115.873 114.554 0.016 0.000 2.708 18 T HA -0.050 4.301 4.350 0.001 0.000 0.266 18 T C 1.723 176.437 174.700 0.023 0.000 1.037 18 T CA 1.289 63.401 62.100 0.019 0.000 1.146 18 T CB -0.054 68.824 68.868 0.015 0.000 0.865 18 T HN 0.342 nan 8.240 nan 0.000 0.435 19 K N 0.827 121.239 120.400 0.020 0.000 2.009 19 K HA -0.143 4.178 4.320 0.001 0.000 0.210 19 K C 2.836 179.455 176.600 0.031 0.000 1.049 19 K CA 1.905 58.205 56.287 0.022 0.000 0.929 19 K CB -0.557 31.955 32.500 0.020 0.000 0.714 19 K HN 0.536 nan 8.250 nan 0.000 0.440 20 T N -1.115 113.457 114.554 0.030 0.000 2.746 20 T HA -0.127 4.224 4.350 0.001 0.000 0.267 20 T C 2.080 176.803 174.700 0.039 0.000 1.039 20 T CA 1.870 63.991 62.100 0.035 0.000 1.142 20 T CB -0.759 68.125 68.868 0.027 0.000 0.866 20 T HN 0.073 nan 8.240 nan 0.000 0.444 21 T N 2.192 116.767 114.554 0.035 0.000 2.746 21 T HA 0.043 4.394 4.350 0.001 0.000 0.267 21 T C 2.030 176.764 174.700 0.057 0.000 1.039 21 T CA 1.295 63.418 62.100 0.039 0.000 1.142 21 T CB -0.289 68.598 68.868 0.032 0.000 0.866 21 T HN 0.200 nan 8.240 nan 0.000 0.444 22 M N 0.455 120.090 119.600 0.059 0.000 2.200 22 M HA 0.161 4.642 4.480 0.001 0.000 0.265 22 M C 2.297 178.648 176.300 0.085 0.000 1.066 22 M CA 1.029 56.377 55.300 0.080 0.000 1.127 22 M CB -1.099 31.533 32.600 0.054 0.000 1.379 22 M HN 0.265 nan 8.290 nan 0.000 0.420 23 I N 0.358 120.969 120.570 0.069 0.000 2.208 23 I HA -0.272 3.899 4.170 0.001 0.000 0.245 23 I C 2.604 178.783 176.117 0.103 0.000 1.097 23 I CA 1.323 62.672 61.300 0.081 0.000 1.363 23 I CB -0.570 37.477 38.000 0.080 0.000 1.051 23 I HN 0.209 nan 8.210 nan 0.000 0.413 24 A N 0.509 123.380 122.820 0.085 0.000 1.902 24 A HA -0.213 4.107 4.320 0.001 0.000 0.217 24 A C 2.246 179.878 177.584 0.080 0.000 1.181 24 A CA 1.598 53.678 52.037 0.072 0.000 0.623 24 A CB -0.817 18.209 19.000 0.042 0.000 0.818 24 A HN 0.379 nan 8.150 nan 0.000 0.443 25 L N -0.312 120.969 121.223 0.098 0.000 2.056 25 L HA -0.073 4.268 4.340 0.001 0.000 0.207 25 L C 2.285 179.277 176.870 0.204 0.000 1.078 25 L CA 1.594 56.501 54.840 0.113 0.000 0.749 25 L CB -0.572 41.572 42.059 0.143 0.000 0.901 25 L HN 0.394 nan 8.230 nan 0.000 0.433 26 L N -0.338 121.042 121.223 0.262 0.000 2.012 26 L HA -0.242 4.098 4.340 0.001 0.000 0.210 26 L C 2.396 179.375 176.870 0.181 0.000 1.073 26 L CA 1.480 56.483 54.840 0.271 0.000 0.748 26 L CB -0.821 41.313 42.059 0.124 0.000 0.891 26 L HN 0.374 nan 8.230 nan 0.000 0.431 27 N N -0.318 118.470 118.700 0.146 0.000 2.223 27 N HA -0.230 4.511 4.740 0.001 0.000 0.185 27 N C 1.776 177.343 175.510 0.095 0.000 1.016 27 N CA 1.265 54.399 53.050 0.140 0.000 0.863 27 N CB -0.064 38.538 38.487 0.193 0.000 0.983 27 N HN 0.461 nan 8.380 nan 0.000 0.429 28 E N 1.030 121.271 120.200 0.069 0.000 2.051 28 E HA -0.118 4.233 4.350 0.001 0.000 0.192 28 E C 1.468 178.077 176.600 0.016 0.000 0.991 28 E CA 0.870 57.285 56.400 0.025 0.000 0.799 28 E CB 0.052 29.751 29.700 -0.003 0.000 0.748 28 E HN 0.312 nan 8.360 nan 0.000 0.449 29 N N 0.646 119.368 118.700 0.036 0.000 2.166 29 N HA -0.159 4.581 4.740 0.001 0.000 0.186 29 N C 2.033 177.578 175.510 0.059 0.000 1.019 29 N CA 0.820 53.889 53.050 0.032 0.000 0.856 29 N CB -0.180 38.364 38.487 0.095 0.000 0.993 29 N HN 0.187 nan 8.380 nan 0.000 0.426 30 L N 1.624 122.900 121.223 0.090 0.000 2.046 30 L HA -0.090 4.251 4.340 0.001 0.000 0.208 30 L C 2.266 179.162 176.870 0.043 0.000 1.077 30 L CA 1.547 56.430 54.840 0.072 0.000 0.747 30 L CB -0.861 41.249 42.059 0.085 0.000 0.896 30 L HN 0.063 nan 8.230 nan 0.000 0.432 31 A N -0.557 122.287 122.820 0.041 0.000 1.902 31 A HA -0.107 4.214 4.320 0.001 0.000 0.217 31 A C 2.440 180.023 177.584 -0.002 0.000 1.181 31 A CA 1.911 53.962 52.037 0.024 0.000 0.623 31 A CB -1.193 17.819 19.000 0.021 0.000 0.818 31 A HN 0.576 nan 8.150 nan 0.000 0.443 32 A N -0.443 122.367 122.820 -0.016 0.000 1.930 32 A HA -0.061 4.260 4.320 0.001 0.000 0.217 32 A C 2.408 179.951 177.584 -0.068 0.000 1.175 32 A CA 2.408 54.417 52.037 -0.046 0.000 0.627 32 A CB -1.195 17.768 19.000 -0.061 0.000 0.815 32 A HN 0.736 nan 8.150 nan 0.000 0.443 33 T N -2.003 112.521 114.554 -0.050 0.000 2.942 33 T HA 0.064 4.414 4.350 0.001 0.000 0.265 33 T C 1.834 176.501 174.700 -0.056 0.000 1.062 33 T CA 1.112 63.172 62.100 -0.067 0.000 1.139 33 T CB -0.472 68.381 68.868 -0.024 0.000 0.883 33 T HN 0.310 nan 8.240 nan 0.000 0.468 34 I N 1.890 122.446 120.570 -0.025 0.000 2.179 34 I HA -0.127 4.044 4.170 0.001 0.000 0.242 34 I C 2.667 178.764 176.117 -0.032 0.000 1.088 34 I CA 1.721 63.011 61.300 -0.018 0.000 1.357 34 I CB -0.446 37.557 38.000 0.005 0.000 1.051 34 I HN 0.217 nan 8.210 nan 0.000 0.409 35 D N 1.036 121.416 120.400 -0.033 0.000 2.104 35 D HA -0.216 4.424 4.640 0.001 0.000 0.194 35 D C 2.050 178.302 176.300 -0.078 0.000 0.994 35 D CA 1.300 55.278 54.000 -0.037 0.000 0.830 35 D CB -0.126 40.659 40.800 -0.025 0.000 0.959 35 D HN 0.117 nan 8.370 nan 0.000 0.452 36 L N 0.309 121.458 121.223 -0.123 0.000 2.127 36 L HA -0.060 4.281 4.340 0.001 0.000 0.211 36 L C 2.174 178.942 176.870 -0.170 0.000 1.089 36 L CA 1.920 56.638 54.840 -0.205 0.000 0.757 36 L CB -0.800 41.047 42.059 -0.352 0.000 0.899 36 L HN 0.074 nan 8.230 nan 0.000 0.434 37 A N -0.970 121.778 122.820 -0.119 0.000 1.877 37 A HA -0.174 4.147 4.320 0.001 0.000 0.216 37 A C 2.111 179.626 177.584 -0.114 0.000 1.186 37 A CA 1.932 53.914 52.037 -0.091 0.000 0.620 37 A CB -0.779 18.186 19.000 -0.059 0.000 0.822 37 A HN 0.391 nan 8.150 nan 0.000 0.443 38 L N -0.321 120.847 121.223 -0.092 0.000 2.093 38 L HA -0.070 4.271 4.340 0.001 0.000 0.208 38 L C 2.351 179.124 176.870 -0.163 0.000 1.085 38 L CA 1.303 56.091 54.840 -0.086 0.000 0.755 38 L CB -0.547 41.504 42.059 -0.014 0.000 0.904 38 L HN 0.379 nan 8.230 nan 0.000 0.435 39 I N -1.164 119.289 120.570 -0.194 0.000 2.226 39 I HA -0.322 3.849 4.170 0.001 0.000 0.245 39 I C 2.274 178.144 176.117 -0.412 0.000 1.100 39 I CA 1.458 62.535 61.300 -0.371 0.000 1.374 39 I CB -0.562 37.216 38.000 -0.370 0.000 1.057 39 I HN 0.265 nan 8.210 nan 0.000 0.413 40 T N 0.589 115.004 114.554 -0.233 0.000 2.684 40 T HA -0.173 4.177 4.350 0.001 0.000 0.267 40 T C 1.988 176.485 174.700 -0.338 0.000 1.036 40 T CA 1.148 63.156 62.100 -0.154 0.000 1.148 40 T CB -0.101 68.772 68.868 0.008 0.000 0.863 40 T HN 0.175 nan 8.240 nan 0.000 0.436 41 K N 0.823 120.931 120.400 -0.486 0.000 2.097 41 K HA -0.039 4.282 4.320 0.001 0.000 0.205 41 K C 2.459 178.415 176.600 -1.073 0.000 1.050 41 K CA 1.050 56.774 56.287 -0.938 0.000 0.938 41 K CB -0.422 31.421 32.500 -1.095 0.000 0.718 41 K HN 0.297 nan 8.250 nan 0.000 0.442 42 Q N 1.028 120.497 119.800 -0.551 0.000 2.077 42 Q HA -0.140 4.200 4.340 0.001 0.000 0.206 42 Q C 1.833 177.790 176.000 -0.072 0.000 0.989 42 Q CA 2.322 58.057 55.803 -0.112 0.000 0.853 42 Q CB -0.398 28.331 28.738 -0.016 0.000 0.907 42 Q HN 0.262 nan 8.270 nan 0.000 0.418 43 A N -0.678 122.012 122.820 -0.217 0.000 1.902 43 A HA -0.217 4.103 4.320 0.001 0.000 0.217 43 A C 2.023 179.412 177.584 -0.325 0.000 1.181 43 A CA 1.814 53.659 52.037 -0.319 0.000 0.623 43 A CB -1.181 17.715 19.000 -0.173 0.000 0.818 43 A HN 0.751 nan 8.150 nan 0.000 0.443 44 H N -1.761 117.067 119.070 -0.404 0.000 2.353 44 H HA -0.219 4.338 4.556 0.001 0.000 0.298 44 H C 1.766 177.073 175.328 -0.034 0.000 1.103 44 H CA 2.466 58.293 56.048 -0.367 0.000 1.293 44 H CB -0.197 29.192 29.762 -0.621 0.000 1.372 44 H HN 0.625 nan 8.280 nan 0.000 0.501 45 W N 0.338 121.681 121.300 0.072 0.000 2.418 45 W HA 0.052 4.712 4.660 0.001 0.000 0.292 45 W C 1.317 177.907 176.519 0.118 0.000 1.213 45 W CA 0.540 57.941 57.345 0.094 0.000 1.283 45 W CB -0.402 29.137 29.460 0.131 0.000 1.119 45 W HN 0.366 nan 8.180 nan 0.000 0.542 46 N N 0.493 119.365 118.700 0.287 0.000 2.205 46 N HA 0.060 4.800 4.740 0.001 0.000 0.201 46 N C 0.659 176.338 175.510 0.283 0.000 1.128 46 N CA 0.032 53.273 53.050 0.317 0.000 0.867 46 N CB 0.606 39.297 38.487 0.339 0.000 0.996 46 N HN 0.122 nan 8.380 nan 0.000 0.503 47 L N -0.427 120.860 121.223 0.108 0.000 2.439 47 L HA 0.404 4.744 4.340 0.001 0.000 0.269 47 L C -0.429 176.660 176.870 0.364 0.000 1.179 47 L CA -0.036 54.912 54.840 0.180 0.000 0.828 47 L CB 0.505 42.577 42.059 0.021 0.000 1.106 47 L HN -0.226 nan 8.230 nan 0.000 0.467 48 K N 2.375 122.970 120.400 0.323 0.000 2.523 48 K HA 0.818 5.139 4.320 0.001 0.000 0.257 48 K C -0.537 176.177 176.600 0.191 0.000 0.932 48 K CA -0.450 55.962 56.287 0.208 0.000 0.812 48 K CB 2.213 34.796 32.500 0.138 0.000 1.326 48 K HN 1.105 nan 8.250 nan 0.000 0.433 49 G N 1.464 110.346 108.800 0.136 0.000 2.353 49 G HA2 -0.042 3.918 3.960 0.001 0.000 0.424 49 G HA3 -0.042 3.918 3.960 0.001 0.000 0.424 49 G C -2.645 172.328 174.900 0.122 0.000 1.320 49 G CA -1.042 44.128 45.100 0.117 0.000 0.995 49 G HN 0.334 nan 8.290 nan 0.000 0.580 50 P HA -0.008 nan 4.420 nan 0.000 0.219 50 P C 1.245 178.601 177.300 0.095 0.000 1.146 50 P CA 1.275 64.422 63.100 0.079 0.000 0.808 50 P CB 0.093 31.827 31.700 0.058 0.000 0.779 51 Q N -2.229 117.632 119.800 0.100 0.000 2.212 51 Q HA 0.130 4.471 4.340 0.001 0.000 0.213 51 Q C 1.204 177.243 176.000 0.065 0.000 0.874 51 Q CA -0.349 55.497 55.803 0.072 0.000 0.965 51 Q CB -0.580 28.189 28.738 0.051 0.000 1.074 51 Q HN 0.174 nan 8.270 nan 0.000 0.473 52 F N 1.266 121.209 119.950 -0.011 0.000 2.043 52 F HA -0.322 4.206 4.527 0.001 0.000 0.297 52 F C 1.676 177.463 175.800 -0.021 0.000 1.118 52 F CA 1.678 59.662 58.000 -0.028 0.000 1.202 52 F CB -0.100 38.867 39.000 -0.054 0.000 0.965 52 F HN 0.232 nan 8.300 nan 0.000 0.482 53 I N 0.686 121.180 120.570 -0.126 0.000 2.353 53 I HA -0.053 4.118 4.170 0.001 0.000 0.248 53 I C 2.361 178.355 176.117 -0.205 0.000 1.119 53 I CA 1.554 62.696 61.300 -0.263 0.000 1.417 53 I CB -1.143 36.886 38.000 0.049 0.000 1.078 53 I HN 0.241 nan 8.210 nan 0.000 0.421 54 A N -0.409 122.337 122.820 -0.124 0.000 1.898 54 A HA -0.126 4.194 4.320 0.001 0.000 0.216 54 A C 2.346 179.826 177.584 -0.173 0.000 1.181 54 A CA 2.093 54.064 52.037 -0.109 0.000 0.620 54 A CB -1.146 17.822 19.000 -0.053 0.000 0.819 54 A HN 0.291 nan 8.150 nan 0.000 0.442 55 V N -0.632 119.152 119.914 -0.217 0.000 2.379 55 V HA -0.232 3.888 4.120 0.001 0.000 0.245 55 V C 2.404 178.317 176.094 -0.302 0.000 1.044 55 V CA 2.328 64.453 62.300 -0.292 0.000 1.036 55 V CB -1.071 30.573 31.823 -0.298 0.000 0.664 55 V HN 0.823 nan 8.190 nan 0.000 0.453 56 H N 1.008 119.782 119.070 -0.493 0.000 2.289 56 H HA -0.217 4.340 4.556 0.001 0.000 0.294 56 H C 2.309 177.528 175.328 -0.182 0.000 1.095 56 H CA 2.545 58.295 56.048 -0.496 0.000 1.256 56 H CB 0.004 29.146 29.762 -1.032 0.000 1.359 56 H HN 0.523 nan 8.280 nan 0.000 0.487 57 E N -0.321 119.769 120.200 -0.183 0.000 2.072 57 E HA -0.178 4.172 4.350 0.001 0.000 0.191 57 E C 2.409 178.868 176.600 -0.235 0.000 0.985 57 E CA 0.958 57.263 56.400 -0.160 0.000 0.801 57 E CB -0.150 29.502 29.700 -0.081 0.000 0.750 57 E HN 0.547 nan 8.360 nan 0.000 0.452 58 M N 0.934 120.359 119.600 -0.292 0.000 2.108 58 M HA -0.200 4.280 4.480 0.001 0.000 0.261 58 M C 2.030 177.895 176.300 -0.725 0.000 1.066 58 M CA 1.495 56.532 55.300 -0.438 0.000 1.107 58 M CB -0.010 32.316 32.600 -0.457 0.000 1.356 58 M HN 0.100 nan 8.290 nan 0.000 0.406 59 L N -0.269 120.582 121.223 -0.619 0.000 2.201 59 L HA -0.213 4.127 4.340 0.001 0.000 0.212 59 L C 1.793 178.411 176.870 -0.420 0.000 1.105 59 L CA 0.846 55.349 54.840 -0.561 0.000 0.775 59 L CB -0.849 41.001 42.059 -0.349 0.000 0.913 59 L HN 0.282 nan 8.230 nan 0.000 0.440 60 D N 0.143 120.278 120.400 -0.441 0.000 2.144 60 D HA -0.106 4.535 4.640 0.001 0.000 0.200 60 D C 2.148 178.327 176.300 -0.201 0.000 0.978 60 D CA 1.319 55.075 54.000 -0.405 0.000 0.833 60 D CB -0.191 40.376 40.800 -0.390 0.000 0.961 60 D HN 0.275 nan 8.370 nan 0.000 0.470 61 G N 0.284 108.988 108.800 -0.159 0.000 2.446 61 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 61 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 61 G C 1.380 176.353 174.900 0.121 0.000 1.168 61 G CA 0.351 45.436 45.100 -0.025 0.000 0.771 61 G HN 0.149 nan 8.290 nan 0.000 0.551 62 F N 1.248 121.160 119.950 -0.064 0.000 2.095 62 F HA -0.028 4.500 4.527 0.001 0.000 0.298 62 F C 2.666 178.457 175.800 -0.016 0.000 1.104 62 F CA 1.215 59.206 58.000 -0.015 0.000 1.232 62 F CB -1.032 37.973 39.000 0.008 0.000 0.987 62 F HN 0.110 nan 8.300 nan 0.000 0.475 63 R N 1.039 121.603 120.500 0.108 0.000 2.081 63 R HA -0.091 4.249 4.340 0.001 0.000 0.235 63 R C 2.183 178.474 176.300 -0.014 0.000 1.131 63 R CA 1.664 57.762 56.100 -0.004 0.000 0.960 63 R CB -1.100 29.117 30.300 -0.138 0.000 0.856 63 R HN 0.159 nan 8.270 nan 0.000 0.436 64 A N 0.573 123.379 122.820 -0.023 0.000 1.908 64 A HA -0.179 4.142 4.320 0.001 0.000 0.218 64 A C 2.054 179.621 177.584 -0.029 0.000 1.181 64 A CA 1.802 53.821 52.037 -0.031 0.000 0.627 64 A CB -0.527 18.453 19.000 -0.033 0.000 0.818 64 A HN 0.557 nan 8.150 nan 0.000 0.445 65 E N -0.292 119.914 120.200 0.010 0.000 2.072 65 E HA -0.107 4.244 4.350 0.001 0.000 0.191 65 E C 1.998 178.600 176.600 0.004 0.000 0.985 65 E CA 0.950 57.344 56.400 -0.010 0.000 0.801 65 E CB -0.274 29.469 29.700 0.072 0.000 0.750 65 E HN 0.624 nan 8.360 nan 0.000 0.452 66 L N 1.335 122.595 121.223 0.063 0.000 2.042 66 L HA -0.240 4.101 4.340 0.001 0.000 0.210 66 L C 2.043 178.923 176.870 0.016 0.000 1.076 66 L CA 1.050 55.928 54.840 0.065 0.000 0.749 66 L CB -0.462 41.608 42.059 0.018 0.000 0.893 66 L HN 0.089 nan 8.230 nan 0.000 0.432 67 D N -0.005 120.381 120.400 -0.023 0.000 2.123 67 D HA -0.187 4.454 4.640 0.001 0.000 0.196 67 D C 1.810 178.072 176.300 -0.063 0.000 0.992 67 D CA 1.260 55.238 54.000 -0.036 0.000 0.833 67 D CB -0.237 40.538 40.800 -0.041 0.000 0.954 67 D HN 0.299 nan 8.370 nan 0.000 0.455 68 D N -0.301 120.019 120.400 -0.132 0.000 2.097 68 D HA -0.120 4.521 4.640 0.001 0.000 0.195 68 D C 2.010 178.183 176.300 -0.211 0.000 0.989 68 D CA 0.888 54.764 54.000 -0.207 0.000 0.827 68 D CB -0.330 40.280 40.800 -0.317 0.000 0.966 68 D HN 0.390 nan 8.370 nan 0.000 0.456 69 H N 0.110 119.170 119.070 -0.018 0.000 2.389 69 H HA -0.011 4.545 4.556 0.001 0.000 0.299 69 H C 2.414 177.735 175.328 -0.011 0.000 1.081 69 H CA 0.436 56.476 56.048 -0.014 0.000 1.345 69 H CB -0.442 29.316 29.762 -0.006 0.000 1.393 69 H HN 0.016 nan 8.280 nan 0.000 0.520 70 V N 1.532 121.500 119.914 0.089 0.000 2.287 70 V HA -0.249 3.871 4.120 0.001 0.000 0.248 70 V C 2.154 178.261 176.094 0.022 0.000 1.053 70 V CA 2.063 64.392 62.300 0.047 0.000 1.027 70 V CB -0.325 31.510 31.823 0.020 0.000 0.646 70 V HN 0.348 nan 8.190 nan 0.000 0.447 71 D N -0.240 120.159 120.400 -0.003 0.000 2.097 71 D HA -0.138 4.502 4.640 0.001 0.000 0.195 71 D C 2.297 178.585 176.300 -0.019 0.000 0.989 71 D CA 1.988 55.977 54.000 -0.019 0.000 0.827 71 D CB -0.394 40.385 40.800 -0.035 0.000 0.966 71 D HN 0.424 nan 8.370 nan 0.000 0.456 72 T N 0.992 115.538 114.554 -0.013 0.000 2.788 72 T HA -0.068 4.282 4.350 0.001 0.000 0.268 72 T C 2.245 176.923 174.700 -0.037 0.000 1.044 72 T CA 0.548 62.636 62.100 -0.019 0.000 1.139 72 T CB -0.098 68.774 68.868 0.008 0.000 0.867 72 T HN 0.153 nan 8.240 nan 0.000 0.454 73 I N 1.243 121.806 120.570 -0.012 0.000 2.202 73 I HA -0.133 4.038 4.170 0.001 0.000 0.242 73 I C 2.936 179.042 176.117 -0.017 0.000 1.091 73 I CA 1.047 62.330 61.300 -0.028 0.000 1.368 73 I CB -0.475 37.562 38.000 0.062 0.000 1.058 73 I HN 0.182 nan 8.210 nan 0.000 0.410 74 A N 0.481 123.300 122.820 -0.002 0.000 1.883 74 A HA -0.237 4.084 4.320 0.001 0.000 0.217 74 A C 2.205 179.770 177.584 -0.032 0.000 1.186 74 A CA 1.809 53.840 52.037 -0.011 0.000 0.624 74 A CB -0.623 18.369 19.000 -0.013 0.000 0.822 74 A HN 0.457 nan 8.150 nan 0.000 0.444 75 E N -1.192 118.985 120.200 -0.038 0.000 2.208 75 E HA -0.165 4.186 4.350 0.001 0.000 0.193 75 E C 2.227 178.796 176.600 -0.050 0.000 0.988 75 E CA 0.852 57.224 56.400 -0.046 0.000 0.828 75 E CB -0.078 29.595 29.700 -0.044 0.000 0.763 75 E HN 0.438 nan 8.360 nan 0.000 0.478 76 R N 1.458 121.922 120.500 -0.061 0.000 2.081 76 R HA -0.079 4.261 4.340 0.001 0.000 0.235 76 R C 2.002 178.270 176.300 -0.052 0.000 1.131 76 R CA 1.632 57.687 56.100 -0.074 0.000 0.960 76 R CB -0.712 29.512 30.300 -0.126 0.000 0.856 76 R HN 0.131 nan 8.270 nan 0.000 0.436 77 A N -0.337 122.462 122.820 -0.036 0.000 1.908 77 A HA -0.111 4.209 4.320 0.001 0.000 0.218 77 A C 2.313 179.887 177.584 -0.016 0.000 1.181 77 A CA 1.879 53.910 52.037 -0.009 0.000 0.627 77 A CB -0.692 18.316 19.000 0.015 0.000 0.818 77 A HN 0.187 nan 8.150 nan 0.000 0.445 78 V N -0.395 119.498 119.914 -0.035 0.000 2.379 78 V HA -0.279 3.842 4.120 0.001 0.000 0.245 78 V C 2.565 178.640 176.094 -0.032 0.000 1.044 78 V CA 2.095 64.369 62.300 -0.043 0.000 1.036 78 V CB -0.927 30.856 31.823 -0.066 0.000 0.664 78 V HN 0.628 nan 8.190 nan 0.000 0.453 79 Q N 0.018 119.798 119.800 -0.034 0.000 2.181 79 Q HA -0.149 4.191 4.340 0.001 0.000 0.205 79 Q C 1.981 177.972 176.000 -0.016 0.000 0.980 79 Q CA 1.980 57.766 55.803 -0.029 0.000 0.862 79 Q CB -0.239 28.478 28.738 -0.035 0.000 0.905 79 Q HN 0.874 nan 8.270 nan 0.000 0.429 80 I N -4.669 115.894 120.570 -0.012 0.000 3.810 80 I HA 0.371 4.541 4.170 0.001 0.000 0.322 80 I C 0.812 176.938 176.117 0.014 0.000 1.288 80 I CA 0.589 61.889 61.300 -0.001 0.000 1.143 80 I CB 0.173 38.170 38.000 -0.004 0.000 1.012 80 I HN 0.180 nan 8.210 nan 0.000 0.423 81 G N 0.786 109.598 108.800 0.020 0.000 2.163 81 G HA2 -0.152 3.808 3.960 0.001 0.000 0.213 81 G HA3 -0.152 3.808 3.960 0.001 0.000 0.213 81 G C 0.374 175.312 174.900 0.063 0.000 0.991 81 G CA -0.321 44.807 45.100 0.047 0.000 0.653 81 G HN 0.808 nan 8.290 nan 0.000 0.518 82 G N -1.092 107.733 108.800 0.042 0.000 2.642 82 G HA2 0.670 4.631 3.960 0.001 0.000 0.291 82 G HA3 0.670 4.631 3.960 0.001 0.000 0.291 82 G C -0.335 174.568 174.900 0.006 0.000 1.345 82 G CA 0.312 45.442 45.100 0.049 0.000 1.043 82 G HN 0.523 nan 8.290 nan 0.000 0.528 83 T N 0.166 114.697 114.554 -0.038 0.000 2.859 83 T HA 0.604 4.954 4.350 0.001 0.000 0.281 83 T C 0.146 174.631 174.700 -0.358 0.000 1.005 83 T CA -0.026 61.918 62.100 -0.260 0.000 1.025 83 T CB 1.514 70.108 68.868 -0.457 0.000 0.977 83 T HN 0.787 nan 8.240 nan 0.000 0.458 84 A N 2.837 125.451 122.820 -0.343 0.000 2.301 84 A HA 0.649 4.970 4.320 0.001 0.000 0.298 84 A C -1.251 176.126 177.584 -0.345 0.000 1.185 84 A CA -0.465 51.440 52.037 -0.220 0.000 0.830 84 A CB 0.057 18.994 19.000 -0.105 0.000 1.112 84 A HN 0.850 nan 8.150 nan 0.000 0.508 85 Y N 1.336 121.646 120.300 0.016 0.000 2.388 85 Y HA 0.513 5.063 4.550 0.001 0.000 0.328 85 Y C 1.109 177.017 175.900 0.013 0.000 0.963 85 Y CA 0.004 58.113 58.100 0.015 0.000 1.240 85 Y CB 2.055 40.525 38.460 0.016 0.000 1.118 85 Y HN 0.739 nan 8.280 nan 0.000 0.484 86 G N 1.129 110.000 108.800 0.119 0.000 4.530 86 G HA2 0.080 4.040 3.960 0.001 0.000 0.284 86 G HA3 0.080 4.040 3.960 0.001 0.000 0.284 86 G C -0.009 174.927 174.900 0.060 0.000 1.008 86 G CA -0.367 44.778 45.100 0.074 0.000 0.770 86 G HN 0.528 nan 8.290 nan 0.000 0.424 87 T N -2.142 112.457 114.554 0.075 0.000 2.849 87 T HA 0.357 4.707 4.350 0.001 0.000 0.284 87 T C 1.979 176.711 174.700 0.052 0.000 1.004 87 T CA 0.694 62.829 62.100 0.058 0.000 1.021 87 T CB 1.336 70.242 68.868 0.063 0.000 1.013 87 T HN 0.174 nan 8.240 nan 0.000 0.527 88 T N -0.198 114.383 114.554 0.044 0.000 2.720 88 T HA -0.234 4.116 4.350 0.001 0.000 0.268 88 T C 1.797 176.520 174.700 0.038 0.000 1.037 88 T CA 1.446 63.571 62.100 0.041 0.000 1.144 88 T CB -0.648 68.244 68.868 0.040 0.000 0.864 88 T HN 0.622 nan 8.240 nan 0.000 0.444 89 Q N 0.783 120.606 119.800 0.039 0.000 2.124 89 Q HA 0.071 4.412 4.340 0.001 0.000 0.202 89 Q C 2.593 178.611 176.000 0.029 0.000 0.977 89 Q CA 1.159 56.981 55.803 0.032 0.000 0.850 89 Q CB -0.770 27.987 28.738 0.032 0.000 0.901 89 Q HN 0.468 nan 8.270 nan 0.000 0.429 90 V N -0.414 119.525 119.914 0.042 0.000 2.307 90 V HA -0.208 3.913 4.120 0.001 0.000 0.245 90 V C 2.070 178.181 176.094 0.028 0.000 1.045 90 V CA 1.398 63.719 62.300 0.035 0.000 1.024 90 V CB -0.469 31.403 31.823 0.082 0.000 0.651 90 V HN 0.188 nan 8.190 nan 0.000 0.449 91 V N -0.562 119.374 119.914 0.037 0.000 2.343 91 V HA -0.200 3.920 4.120 0.001 0.000 0.247 91 V C 2.449 178.555 176.094 0.020 0.000 1.051 91 V CA 1.943 64.260 62.300 0.028 0.000 1.036 91 V CB -0.328 31.513 31.823 0.030 0.000 0.654 91 V HN 0.437 nan 8.190 nan 0.000 0.451 92 V N 0.451 120.378 119.914 0.023 0.000 2.594 92 V HA -0.230 3.890 4.120 0.001 0.000 0.253 92 V C 2.681 178.782 176.094 0.013 0.000 1.069 92 V CA 2.669 64.981 62.300 0.021 0.000 1.082 92 V CB -0.323 31.515 31.823 0.026 0.000 0.680 92 V HN 0.666 nan 8.190 nan 0.000 0.469 93 K N -1.069 119.335 120.400 0.007 0.000 2.166 93 K HA 0.031 4.352 4.320 0.001 0.000 0.201 93 K C 1.839 178.433 176.600 -0.009 0.000 1.052 93 K CA 1.128 57.413 56.287 -0.003 0.000 0.969 93 K CB -0.251 32.243 32.500 -0.010 0.000 0.761 93 K HN 0.580 nan 8.250 nan 0.000 0.459 94 E N 0.246 120.441 120.200 -0.008 0.000 2.431 94 E HA 0.080 4.431 4.350 0.001 0.000 0.200 94 E C 0.404 176.999 176.600 -0.009 0.000 0.995 94 E CA 0.107 56.499 56.400 -0.014 0.000 0.915 94 E CB 0.281 29.971 29.700 -0.017 0.000 0.930 94 E HN 0.369 nan 8.360 nan 0.000 0.496 95 S N 1.043 116.741 115.700 -0.003 0.000 2.537 95 S HA 0.059 4.529 4.470 0.001 0.000 0.286 95 S C 0.965 175.559 174.600 -0.010 0.000 1.299 95 S CA -0.218 57.977 58.200 -0.007 0.000 1.067 95 S CB 0.520 63.718 63.200 -0.003 0.000 0.864 95 S HN 0.061 nan 8.310 nan 0.000 0.494 96 R N 3.025 123.514 120.500 -0.018 0.000 2.313 96 R HA 0.225 4.565 4.340 0.001 0.000 0.199 96 R C 0.022 176.316 176.300 -0.010 0.000 0.958 96 R CA 0.124 56.213 56.100 -0.017 0.000 1.047 96 R CB -0.144 30.140 30.300 -0.027 0.000 0.955 96 R HN 0.551 nan 8.270 nan 0.000 0.481 97 L N 1.431 122.650 121.223 -0.006 0.000 2.417 97 L HA 0.159 4.500 4.340 0.001 0.000 0.268 97 L C 0.552 177.436 176.870 0.024 0.000 1.158 97 L CA -0.382 54.462 54.840 0.008 0.000 0.819 97 L CB 0.593 42.658 42.059 0.009 0.000 1.112 97 L HN -0.036 nan 8.230 nan 0.000 0.458 98 K N 3.399 123.818 120.400 0.032 0.000 2.412 98 K HA 0.167 4.487 4.320 0.001 0.000 0.281 98 K C -2.246 174.390 176.600 0.061 0.000 1.027 98 K CA -1.377 54.931 56.287 0.034 0.000 0.989 98 K CB 0.654 33.168 32.500 0.023 0.000 0.935 98 K HN 0.204 nan 8.250 nan 0.000 0.475 99 P HA -0.135 nan 4.420 nan 0.000 0.262 99 P C -1.238 176.123 177.300 0.101 0.000 1.182 99 P CA 0.284 63.431 63.100 0.078 0.000 0.761 99 P CB 0.142 31.872 31.700 0.050 0.000 0.795 100 Y N 6.201 126.512 120.300 0.019 0.000 2.377 100 Y HA 0.237 4.788 4.550 0.001 0.000 0.330 100 Y C -1.575 174.332 175.900 0.013 0.000 1.108 100 Y CA -1.981 56.132 58.100 0.021 0.000 1.308 100 Y CB 0.150 38.636 38.460 0.042 0.000 1.216 100 Y HN 0.362 nan 8.280 nan 0.000 0.518 101 P HA 0.055 nan 4.420 nan 0.000 0.271 101 P C -0.018 177.206 177.300 -0.127 0.000 1.216 101 P CA -0.115 62.837 63.100 -0.248 0.000 0.771 101 P CB 1.008 32.495 31.700 -0.355 0.000 0.864 102 T N -2.603 111.937 114.554 -0.024 0.000 3.105 102 T HA 0.050 4.401 4.350 0.001 0.000 0.253 102 T C 0.406 175.070 174.700 -0.060 0.000 1.047 102 T CA -0.077 62.044 62.100 0.035 0.000 0.944 102 T CB -0.477 68.449 68.868 0.097 0.000 1.016 102 T HN 0.413 nan 8.240 nan 0.000 0.544 103 D N 1.561 121.873 120.400 -0.148 0.000 2.623 103 D HA 0.203 4.844 4.640 0.001 0.000 0.252 103 D C 0.387 176.495 176.300 -0.319 0.000 1.294 103 D CA -0.702 53.222 54.000 -0.128 0.000 0.824 103 D CB -0.520 40.290 40.800 0.017 0.000 1.070 103 D HN 0.713 nan 8.370 nan 0.000 0.487 104 I N -3.768 116.428 120.570 -0.623 0.000 2.693 104 I HA 0.607 4.778 4.170 0.001 0.000 0.303 104 I C -0.532 175.054 176.117 -0.885 0.000 1.025 104 I CA -1.104 59.828 61.300 -0.614 0.000 1.086 104 I CB 1.726 39.386 38.000 -0.567 0.000 1.268 104 I HN -0.278 nan 8.210 nan 0.000 0.440 105 Y N 2.658 122.991 120.300 0.056 0.000 2.856 105 Y HA 0.464 5.015 4.550 0.001 0.000 0.252 105 Y C 1.360 177.424 175.900 0.274 0.000 1.145 105 Y CA 0.235 58.487 58.100 0.253 0.000 1.204 105 Y CB -0.385 38.165 38.460 0.150 0.000 1.403 105 Y HN 0.714 nan 8.280 nan 0.000 0.462 106 A N 1.272 124.269 122.820 0.294 0.000 2.567 106 A HA 0.205 4.525 4.320 0.001 0.000 0.240 106 A C 1.438 179.182 177.584 0.265 0.000 1.053 106 A CA 0.260 52.439 52.037 0.236 0.000 0.755 106 A CB 0.073 19.175 19.000 0.171 0.000 0.978 106 A HN 0.254 nan 8.150 nan 0.000 0.507 107 V N 2.308 122.368 119.914 0.243 0.000 2.317 107 V HA -0.326 3.795 4.120 0.001 0.000 0.251 107 V C 2.272 178.471 176.094 0.174 0.000 1.065 107 V CA 2.885 65.307 62.300 0.204 0.000 1.049 107 V CB -1.348 30.553 31.823 0.130 0.000 0.651 107 V HN 1.146 nan 8.190 nan 0.000 0.450 108 H N 0.421 119.542 119.070 0.085 0.000 2.352 108 H HA -0.177 4.379 4.556 0.001 0.000 0.299 108 H C 2.075 177.431 175.328 0.047 0.000 1.097 108 H CA 2.155 58.239 56.048 0.060 0.000 1.311 108 H CB -0.151 29.640 29.762 0.049 0.000 1.377 108 H HN 0.439 nan 8.280 nan 0.000 0.504 109 D N -0.485 119.959 120.400 0.072 0.000 2.117 109 D HA -0.159 4.481 4.640 0.001 0.000 0.197 109 D C 2.121 178.338 176.300 -0.138 0.000 0.987 109 D CA 1.276 55.237 54.000 -0.065 0.000 0.829 109 D CB -0.401 40.343 40.800 -0.094 0.000 0.961 109 D HN 0.595 nan 8.370 nan 0.000 0.460 110 H N 0.333 119.407 119.070 0.008 0.000 2.357 110 H HA 0.013 4.570 4.556 0.001 0.000 0.301 110 H C 2.500 177.850 175.328 0.036 0.000 1.082 110 H CA 0.540 56.630 56.048 0.069 0.000 1.342 110 H CB -0.199 29.626 29.762 0.104 0.000 1.389 110 H HN 0.151 nan 8.280 nan 0.000 0.511 111 L N 0.046 121.305 121.223 0.060 0.000 2.013 111 L HA -0.196 4.144 4.340 0.001 0.000 0.212 111 L C 2.732 179.575 176.870 -0.045 0.000 1.073 111 L CA 0.980 55.803 54.840 -0.029 0.000 0.753 111 L CB -0.497 41.500 42.059 -0.103 0.000 0.890 111 L HN 0.058 nan 8.230 nan 0.000 0.432 112 V N -0.166 119.656 119.914 -0.152 0.000 2.295 112 V HA -0.290 3.830 4.120 0.001 0.000 0.246 112 V C 2.714 178.797 176.094 -0.017 0.000 1.049 112 V CA 1.818 64.046 62.300 -0.121 0.000 1.024 112 V CB -0.920 30.787 31.823 -0.194 0.000 0.648 112 V HN 0.495 nan 8.190 nan 0.000 0.447 113 A N -0.249 122.566 122.820 -0.007 0.000 1.902 113 A HA -0.152 4.169 4.320 0.001 0.000 0.217 113 A C 2.221 179.961 177.584 0.260 0.000 1.181 113 A CA 1.783 53.845 52.037 0.042 0.000 0.623 113 A CB -0.557 18.335 19.000 -0.180 0.000 0.818 113 A HN 0.494 nan 8.150 nan 0.000 0.443 114 L N -0.626 120.791 121.223 0.324 0.000 2.046 114 L HA -0.187 4.154 4.340 0.001 0.000 0.208 114 L C 2.466 179.498 176.870 0.269 0.000 1.077 114 L CA 1.274 56.314 54.840 0.334 0.000 0.747 114 L CB -0.503 41.685 42.059 0.216 0.000 0.896 114 L HN 0.373 nan 8.230 nan 0.000 0.432 115 I N -0.220 120.440 120.570 0.149 0.000 2.264 115 I HA -0.323 3.848 4.170 0.001 0.000 0.248 115 I C 2.660 178.859 176.117 0.137 0.000 1.111 115 I CA 1.475 62.850 61.300 0.125 0.000 1.382 115 I CB -0.279 37.764 38.000 0.072 0.000 1.060 115 I HN 0.372 nan 8.210 nan 0.000 0.418 116 E N 1.025 121.295 120.200 0.118 0.000 2.051 116 E HA -0.251 4.100 4.350 0.001 0.000 0.192 116 E C 2.359 179.022 176.600 0.105 0.000 0.991 116 E CA 1.180 57.634 56.400 0.091 0.000 0.799 116 E CB 0.128 29.868 29.700 0.065 0.000 0.748 116 E HN 0.285 nan 8.360 nan 0.000 0.449 117 R N -0.242 120.351 120.500 0.156 0.000 2.062 117 R HA -0.103 4.237 4.340 0.001 0.000 0.229 117 R C 2.250 178.574 176.300 0.041 0.000 1.128 117 R CA 1.339 57.502 56.100 0.105 0.000 0.960 117 R CB -1.316 29.063 30.300 0.132 0.000 0.855 117 R HN 0.394 nan 8.270 nan 0.000 0.432 118 Y N 0.926 121.229 120.300 0.004 0.000 2.224 118 Y HA -0.136 4.415 4.550 0.001 0.000 0.289 118 Y C 2.587 178.465 175.900 -0.035 0.000 1.146 118 Y CA 1.471 59.548 58.100 -0.038 0.000 1.182 118 Y CB -0.597 37.827 38.460 -0.061 0.000 0.983 118 Y HN 0.229 nan 8.280 nan 0.000 0.524 119 G N -0.327 108.551 108.800 0.130 0.000 2.418 119 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 119 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 119 G C 1.206 176.114 174.900 0.013 0.000 1.158 119 G CA 1.403 46.542 45.100 0.064 0.000 0.771 119 G HN 0.275 nan 8.290 nan 0.000 0.545 120 D N 0.096 120.497 120.400 0.002 0.000 2.097 120 D HA -0.084 4.557 4.640 0.001 0.000 0.195 120 D C 2.821 179.084 176.300 -0.062 0.000 0.989 120 D CA 0.854 54.839 54.000 -0.026 0.000 0.827 120 D CB -0.471 40.316 40.800 -0.021 0.000 0.966 120 D HN 0.204 nan 8.370 nan 0.000 0.456 121 V N 1.271 121.128 119.914 -0.094 0.000 2.307 121 V HA -0.202 3.919 4.120 0.001 0.000 0.245 121 V C 2.512 178.533 176.094 -0.122 0.000 1.045 121 V CA 1.704 63.924 62.300 -0.134 0.000 1.024 121 V CB -0.918 30.778 31.823 -0.212 0.000 0.651 121 V HN 0.176 nan 8.190 nan 0.000 0.449 122 A N 0.781 123.544 122.820 -0.095 0.000 1.892 122 A HA -0.269 4.052 4.320 0.001 0.000 0.218 122 A C 2.077 179.616 177.584 -0.074 0.000 1.188 122 A CA 2.306 54.300 52.037 -0.072 0.000 0.631 122 A CB -0.737 18.249 19.000 -0.024 0.000 0.822 122 A HN 0.600 nan 8.150 nan 0.000 0.447 123 N N -0.320 118.344 118.700 -0.060 0.000 2.188 123 N HA -0.121 4.620 4.740 0.001 0.000 0.184 123 N C 1.601 177.055 175.510 -0.094 0.000 1.018 123 N CA 1.453 54.465 53.050 -0.063 0.000 0.858 123 N CB -0.607 37.855 38.487 -0.042 0.000 0.989 123 N HN 0.451 nan 8.380 nan 0.000 0.426 124 L N 0.955 122.112 121.223 -0.109 0.000 2.017 124 L HA -0.069 4.271 4.340 0.001 0.000 0.208 124 L C 1.941 178.677 176.870 -0.223 0.000 1.073 124 L CA 1.400 56.152 54.840 -0.147 0.000 0.745 124 L CB -0.606 41.371 42.059 -0.135 0.000 0.894 124 L HN -0.102 nan 8.230 nan 0.000 0.432 125 V N -0.193 119.591 119.914 -0.217 0.000 2.427 125 V HA -0.214 3.906 4.120 0.001 0.000 0.248 125 V C 2.774 178.719 176.094 -0.248 0.000 1.051 125 V CA 1.900 64.025 62.300 -0.292 0.000 1.048 125 V CB -0.733 30.987 31.823 -0.172 0.000 0.666 125 V HN 0.483 nan 8.190 nan 0.000 0.456 126 R N 0.325 120.735 120.500 -0.150 0.000 2.073 126 R HA -0.219 4.122 4.340 0.001 0.000 0.234 126 R C 2.461 178.695 176.300 -0.110 0.000 1.134 126 R CA 2.050 58.089 56.100 -0.101 0.000 0.952 126 R CB -0.261 29.997 30.300 -0.070 0.000 0.850 126 R HN 0.465 nan 8.270 nan 0.000 0.433 127 K N -0.185 120.138 120.400 -0.129 0.000 2.063 127 K HA -0.110 4.211 4.320 0.001 0.000 0.208 127 K C 1.831 178.337 176.600 -0.157 0.000 1.048 127 K CA 1.955 58.170 56.287 -0.120 0.000 0.928 127 K CB -0.013 32.418 32.500 -0.115 0.000 0.713 127 K HN 0.096 nan 8.250 nan 0.000 0.442 128 S N 1.008 116.532 115.700 -0.294 0.000 2.442 128 S HA -0.078 4.393 4.470 0.001 0.000 0.236 128 S C 1.782 176.254 174.600 -0.213 0.000 1.007 128 S CA 1.027 58.958 58.200 -0.447 0.000 0.965 128 S CB -0.258 62.294 63.200 -1.080 0.000 0.773 128 S HN 0.282 nan 8.310 nan 0.000 0.504 129 I N 2.123 122.644 120.570 -0.081 0.000 2.163 129 I HA -0.264 3.907 4.170 0.001 0.000 0.243 129 I C 2.976 179.136 176.117 0.072 0.000 1.085 129 I CA 1.794 63.160 61.300 0.112 0.000 1.347 129 I CB -0.609 37.428 38.000 0.062 0.000 1.044 129 I HN 0.365 nan 8.210 nan 0.000 0.408 130 K N 0.255 120.662 120.400 0.011 0.000 2.057 130 K HA -0.188 4.133 4.320 0.001 0.000 0.206 130 K C 1.686 178.294 176.600 0.014 0.000 1.050 130 K CA 1.939 58.230 56.287 0.008 0.000 0.935 130 K CB -1.055 31.438 32.500 -0.012 0.000 0.715 130 K HN 0.322 nan 8.250 nan 0.000 0.439 131 D N 0.396 120.796 120.400 -0.001 0.000 2.123 131 D HA -0.076 4.564 4.640 0.001 0.000 0.196 131 D C 2.215 178.547 176.300 0.053 0.000 0.992 131 D CA 1.687 55.694 54.000 0.010 0.000 0.833 131 D CB -0.378 40.411 40.800 -0.018 0.000 0.954 131 D HN 0.494 nan 8.370 nan 0.000 0.455 132 A N 1.095 123.981 122.820 0.109 0.000 1.873 132 A HA -0.185 4.136 4.320 0.001 0.000 0.215 132 A C 1.913 179.543 177.584 0.076 0.000 1.186 132 A CA 1.632 53.749 52.037 0.134 0.000 0.616 132 A CB -0.422 18.722 19.000 0.240 0.000 0.823 132 A HN 0.026 nan 8.150 nan 0.000 0.442 133 D N 0.226 120.665 120.400 0.065 0.000 2.123 133 D HA -0.135 4.505 4.640 0.001 0.000 0.196 133 D C 1.227 177.543 176.300 0.027 0.000 0.992 133 D CA 1.452 55.475 54.000 0.038 0.000 0.833 133 D CB -0.340 40.479 40.800 0.031 0.000 0.954 133 D HN 0.374 nan 8.370 nan 0.000 0.455 134 D N 0.180 120.594 120.400 0.025 0.000 2.178 134 D HA -0.065 4.575 4.640 0.001 0.000 0.202 134 D C 1.748 178.059 176.300 0.018 0.000 0.974 134 D CA 0.747 54.757 54.000 0.017 0.000 0.841 134 D CB -0.165 40.642 40.800 0.011 0.000 0.953 134 D HN 0.137 nan 8.370 nan 0.000 0.478 135 A N -0.206 122.630 122.820 0.026 0.000 2.206 135 A HA 0.369 4.690 4.320 0.001 0.000 0.211 135 A C 1.716 179.312 177.584 0.021 0.000 1.158 135 A CA 1.044 53.096 52.037 0.025 0.000 0.761 135 A CB -0.260 18.761 19.000 0.035 0.000 0.801 135 A HN 0.240 nan 8.150 nan 0.000 0.473 136 G N -0.440 108.372 108.800 0.019 0.000 2.160 136 G HA2 -0.214 3.746 3.960 0.001 0.000 0.244 136 G HA3 -0.214 3.746 3.960 0.001 0.000 0.244 136 G C -0.198 174.709 174.900 0.012 0.000 1.022 136 G CA 0.331 45.439 45.100 0.014 0.000 0.741 136 G HN 0.553 nan 8.290 nan 0.000 0.508 137 D N 0.266 120.676 120.400 0.017 0.000 2.479 137 D HA 0.397 5.038 4.640 0.001 0.000 0.247 137 D C 1.058 177.360 176.300 0.002 0.000 1.119 137 D CA -0.615 53.389 54.000 0.007 0.000 0.922 137 D CB 0.335 41.141 40.800 0.010 0.000 1.014 137 D HN 0.109 nan 8.370 nan 0.000 0.510 138 D N 1.677 122.075 120.400 -0.003 0.000 2.178 138 D HA -0.129 4.512 4.640 0.001 0.000 0.202 138 D C 0.928 177.215 176.300 -0.021 0.000 0.974 138 D CA 0.743 54.741 54.000 -0.004 0.000 0.841 138 D CB 0.468 41.266 40.800 -0.003 0.000 0.953 138 D HN 0.459 nan 8.370 nan 0.000 0.478 139 D N 0.041 120.420 120.400 -0.035 0.000 2.117 139 D HA -0.080 4.561 4.640 0.001 0.000 0.198 139 D C 1.972 178.210 176.300 -0.104 0.000 0.982 139 D CA 0.985 54.951 54.000 -0.057 0.000 0.828 139 D CB -0.376 40.391 40.800 -0.055 0.000 0.967 139 D HN 0.124 nan 8.370 nan 0.000 0.464 140 T N 0.537 115.019 114.554 -0.121 0.000 2.812 140 T HA -0.049 4.301 4.350 0.001 0.000 0.264 140 T C 2.016 176.572 174.700 -0.240 0.000 1.042 140 T CA 1.262 63.210 62.100 -0.254 0.000 1.140 140 T CB -0.238 68.514 68.868 -0.195 0.000 0.870 140 T HN 0.170 nan 8.240 nan 0.000 0.445 141 A N 1.599 124.400 122.820 -0.031 0.000 1.908 141 A HA -0.203 4.118 4.320 0.001 0.000 0.218 141 A C 2.073 179.682 177.584 0.042 0.000 1.181 141 A CA 2.256 54.343 52.037 0.083 0.000 0.627 141 A CB -0.894 18.146 19.000 0.067 0.000 0.818 141 A HN 0.531 nan 8.150 nan 0.000 0.445 142 D N -0.541 119.848 120.400 -0.019 0.000 2.117 142 D HA -0.096 4.545 4.640 0.001 0.000 0.198 142 D C 1.737 178.016 176.300 -0.034 0.000 0.982 142 D CA 1.239 55.228 54.000 -0.017 0.000 0.828 142 D CB -0.180 40.606 40.800 -0.024 0.000 0.967 142 D HN 0.485 nan 8.370 nan 0.000 0.464 143 I N -0.306 120.195 120.570 -0.115 0.000 2.226 143 I HA -0.258 3.913 4.170 0.001 0.000 0.245 143 I C 1.601 177.659 176.117 -0.098 0.000 1.100 143 I CA 0.703 61.915 61.300 -0.147 0.000 1.374 143 I CB -0.228 37.597 38.000 -0.292 0.000 1.057 143 I HN 0.058 nan 8.210 nan 0.000 0.413 144 F N 0.676 120.602 119.950 -0.039 0.000 2.234 144 F HA -0.155 4.373 4.527 0.001 0.000 0.299 144 F C 2.671 178.415 175.800 -0.092 0.000 1.087 144 F CA 1.174 59.131 58.000 -0.072 0.000 1.340 144 F CB -1.572 37.396 39.000 -0.054 0.000 1.031 144 F HN 0.010 nan 8.300 nan 0.000 0.500 145 T N -0.065 114.553 114.554 0.108 0.000 2.708 145 T HA -0.155 4.196 4.350 0.001 0.000 0.266 145 T C 2.363 177.057 174.700 -0.010 0.000 1.037 145 T CA 1.371 63.493 62.100 0.037 0.000 1.146 145 T CB -0.644 68.241 68.868 0.029 0.000 0.865 145 T HN 0.269 nan 8.240 nan 0.000 0.435 146 A N 1.571 124.386 122.820 -0.008 0.000 1.877 146 A HA 0.144 4.464 4.320 0.001 0.000 0.216 146 A C 2.669 180.131 177.584 -0.203 0.000 1.186 146 A CA 1.887 53.926 52.037 0.003 0.000 0.620 146 A CB -1.205 17.865 19.000 0.117 0.000 0.822 146 A HN 0.501 nan 8.150 nan 0.000 0.443 147 A N -0.779 121.781 122.820 -0.435 0.000 1.908 147 A HA -0.140 4.181 4.320 0.001 0.000 0.218 147 A C 2.510 179.866 177.584 -0.380 0.000 1.181 147 A CA 2.328 53.854 52.037 -0.853 0.000 0.627 147 A CB -0.981 17.728 19.000 -0.486 0.000 0.818 147 A HN 0.616 nan 8.150 nan 0.000 0.445 148 S N -0.854 114.742 115.700 -0.174 0.000 2.383 148 S HA -0.158 4.312 4.470 0.001 0.000 0.227 148 S C 2.172 176.718 174.600 -0.091 0.000 1.026 148 S CA 1.330 59.465 58.200 -0.108 0.000 0.981 148 S CB -0.333 62.831 63.200 -0.060 0.000 0.818 148 S HN 0.604 nan 8.310 nan 0.000 0.472 149 R N 0.464 120.917 120.500 -0.078 0.000 2.081 149 R HA -0.039 4.302 4.340 0.001 0.000 0.235 149 R C 2.799 179.070 176.300 -0.049 0.000 1.131 149 R CA 1.528 57.601 56.100 -0.045 0.000 0.960 149 R CB -0.669 29.620 30.300 -0.018 0.000 0.856 149 R HN 0.455 nan 8.270 nan 0.000 0.436 150 S N 0.699 116.360 115.700 -0.065 0.000 2.356 150 S HA -0.086 4.385 4.470 0.001 0.000 0.223 150 S C 1.927 176.467 174.600 -0.101 0.000 1.032 150 S CA 1.066 59.240 58.200 -0.042 0.000 1.005 150 S CB -0.103 63.142 63.200 0.076 0.000 0.867 150 S HN 0.199 nan 8.310 nan 0.000 0.449 151 L N 0.960 122.119 121.223 -0.107 0.000 2.093 151 L HA -0.066 4.275 4.340 0.001 0.000 0.208 151 L C 2.264 179.106 176.870 -0.046 0.000 1.085 151 L CA 1.337 56.130 54.840 -0.078 0.000 0.755 151 L CB -0.538 41.463 42.059 -0.097 0.000 0.904 151 L HN 0.232 nan 8.230 nan 0.000 0.435 152 D N -0.167 120.210 120.400 -0.039 0.000 2.178 152 D HA -0.186 4.455 4.640 0.001 0.000 0.202 152 D C 2.111 178.439 176.300 0.046 0.000 0.974 152 D CA 1.001 55.003 54.000 0.004 0.000 0.841 152 D CB 0.026 40.822 40.800 -0.007 0.000 0.953 152 D HN 0.220 nan 8.370 nan 0.000 0.478 153 K N 0.459 120.857 120.400 -0.004 0.000 2.062 153 K HA 0.006 4.326 4.320 0.001 0.000 0.205 153 K C 1.991 178.475 176.600 -0.194 0.000 1.051 153 K CA 0.988 57.292 56.287 0.030 0.000 0.941 153 K CB 0.018 32.475 32.500 -0.071 0.000 0.719 153 K HN 0.007 nan 8.250 nan 0.000 0.440 154 A N 1.617 124.204 122.820 -0.388 0.000 1.902 154 A HA -0.161 4.159 4.320 0.001 0.000 0.217 154 A C 2.058 179.404 177.584 -0.397 0.000 1.181 154 A CA 1.370 52.951 52.037 -0.759 0.000 0.623 154 A CB -0.662 17.597 19.000 -1.235 0.000 0.818 154 A HN 0.401 nan 8.150 nan 0.000 0.443 155 L N -1.230 119.915 121.223 -0.130 0.000 2.042 155 L HA -0.169 4.172 4.340 0.001 0.000 0.210 155 L C 2.209 179.176 176.870 0.161 0.000 1.076 155 L CA 2.522 57.378 54.840 0.027 0.000 0.749 155 L CB -0.806 41.310 42.059 0.096 0.000 0.893 155 L HN 0.692 nan 8.230 nan 0.000 0.432 156 W N -0.283 121.043 121.300 0.044 0.000 2.355 156 W HA -0.248 4.412 4.660 0.001 0.000 0.309 156 W C 2.179 178.873 176.519 0.291 0.000 1.206 156 W CA 1.450 58.876 57.345 0.136 0.000 1.284 156 W CB -0.896 28.640 29.460 0.126 0.000 1.145 156 W HN 0.169 nan 8.180 nan 0.000 0.502 157 F N 0.777 120.558 119.950 -0.281 0.000 2.120 157 F HA -0.230 4.298 4.527 0.001 0.000 0.300 157 F C 2.375 178.188 175.800 0.021 0.000 1.095 157 F CA 1.686 59.489 58.000 -0.327 0.000 1.249 157 F CB -1.446 37.558 39.000 0.007 0.000 0.995 157 F HN -0.070 nan 8.300 nan 0.000 0.480 158 L N -0.507 120.880 121.223 0.274 0.000 2.005 158 L HA -0.198 4.142 4.340 0.001 0.000 0.207 158 L C 2.322 179.306 176.870 0.190 0.000 1.072 158 L CA 1.531 56.489 54.840 0.196 0.000 0.744 158 L CB -0.772 41.319 42.059 0.054 0.000 0.895 158 L HN 0.079 nan 8.230 nan 0.000 0.433 159 E N 0.141 120.440 120.200 0.166 0.000 2.153 159 E HA -0.197 4.153 4.350 0.001 0.000 0.194 159 E C 2.243 178.939 176.600 0.160 0.000 0.988 159 E CA 0.973 57.470 56.400 0.162 0.000 0.811 159 E CB -0.170 29.639 29.700 0.180 0.000 0.746 159 E HN 0.494 nan 8.360 nan 0.000 0.466 160 A N 0.766 123.664 122.820 0.131 0.000 2.019 160 A HA -0.203 4.117 4.320 0.001 0.000 0.219 160 A C 1.497 179.054 177.584 -0.044 0.000 1.164 160 A CA 1.454 53.517 52.037 0.042 0.000 0.644 160 A CB -0.645 18.269 19.000 -0.144 0.000 0.805 160 A HN 0.254 nan 8.150 nan 0.000 0.449 161 H N -1.103 117.959 119.070 -0.013 0.000 2.462 161 H HA 0.015 4.572 4.556 0.001 0.000 0.292 161 H C 1.857 177.212 175.328 0.045 0.000 1.049 161 H CA 1.735 57.780 56.048 -0.006 0.000 1.334 161 H CB 0.198 29.949 29.762 -0.019 0.000 1.404 161 H HN 0.463 nan 8.280 nan 0.000 0.544 162 V N -2.720 117.296 119.914 0.170 0.000 3.528 162 V HA 0.101 4.221 4.120 0.001 0.000 0.294 162 V C 1.318 177.485 176.094 0.121 0.000 1.404 162 V CA 0.178 62.572 62.300 0.156 0.000 1.065 162 V CB 0.502 32.406 31.823 0.136 0.000 0.904 162 V HN 0.176 nan 8.190 nan 0.000 0.435 163 Q N 0.880 120.742 119.800 0.104 0.000 2.436 163 Q HA 0.166 4.506 4.340 0.001 0.000 0.209 163 Q C 0.225 176.268 176.000 0.072 0.000 0.965 163 Q CA 0.857 56.715 55.803 0.091 0.000 0.910 163 Q CB 0.284 29.084 28.738 0.104 0.000 0.980 163 Q HN 0.693 nan 8.270 nan 0.000 0.491 164 E N -1.588 118.652 120.200 0.065 0.000 2.429 164 E HA 0.253 4.603 4.350 0.001 0.000 0.276 164 E C -0.373 176.259 176.600 0.053 0.000 0.953 164 E CA -0.328 56.102 56.400 0.050 0.000 0.787 164 E CB 1.931 31.652 29.700 0.036 0.000 1.307 164 E HN -0.193 nan 8.360 nan 0.000 0.458 165 S N 0.410 116.135 115.700 0.041 0.000 2.524 165 S HA 0.067 4.537 4.470 0.001 0.000 0.215 165 S C 0.531 175.148 174.600 0.028 0.000 0.986 165 S CA -0.140 58.083 58.200 0.038 0.000 0.911 165 S CB 0.006 63.220 63.200 0.024 0.000 0.805 165 S HN 0.526 nan 8.310 nan 0.000 0.501 166 N N 0.000 118.714 118.700 0.023 0.000 1.763 166 N HA 0.000 4.741 4.740 0.001 0.000 0.220 166 N CA 0.000 53.059 53.050 0.016 0.000 0.885 166 N CB 0.000 38.494 38.487 0.012 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667