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_D 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 0.000 174.651 174.600 0.085 0.000 1.055 6 S CA 0.000 58.256 58.200 0.093 0.000 1.107 6 S CB 0.000 63.302 63.200 0.170 0.000 0.593 7 M N 2.200 121.804 119.600 0.007 0.000 2.508 7 M HA 0.617 5.096 4.480 -0.001 0.000 0.327 7 M C -1.060 175.177 176.300 -0.105 0.000 1.160 7 M CA 0.053 55.364 55.300 0.018 0.000 0.980 7 M CB 1.170 33.770 32.600 0.000 0.000 1.693 7 M HN 0.304 nan 8.290 nan 0.000 0.452 8 H N -0.265 118.803 119.070 -0.003 0.000 2.690 8 H HA 0.675 5.230 4.556 -0.001 0.000 0.368 8 H C -0.336 174.989 175.328 -0.005 0.000 1.150 8 H CA -0.562 55.482 56.048 -0.006 0.000 1.174 8 H CB 1.668 31.422 29.762 -0.012 0.000 1.684 8 H HN 0.867 nan 8.280 nan 0.000 0.538 9 A N 1.881 124.754 122.820 0.089 0.000 2.511 9 A HA 0.438 4.757 4.320 -0.001 0.000 0.242 9 A C 0.243 177.860 177.584 0.055 0.000 1.069 9 A CA 0.505 52.572 52.037 0.050 0.000 0.763 9 A CB 0.020 19.038 19.000 0.029 0.000 1.001 9 A HN 0.600 nan 8.150 nan 0.000 0.498 10 T N 1.001 115.574 114.554 0.033 0.000 2.933 10 T HA 0.396 4.745 4.350 -0.001 0.000 0.305 10 T C 0.816 175.523 174.700 0.012 0.000 1.092 10 T CA -0.712 61.401 62.100 0.021 0.000 1.008 10 T CB 0.940 69.817 68.868 0.016 0.000 1.102 10 T HN 0.637 nan 8.240 nan 0.000 0.469 11 R N 2.032 122.537 120.500 0.007 0.000 2.328 11 R HA 0.020 4.359 4.340 -0.001 0.000 0.207 11 R C 0.805 177.106 176.300 0.001 0.000 1.056 11 R CA 0.008 56.110 56.100 0.003 0.000 1.016 11 R CB -0.196 30.105 30.300 0.001 0.000 0.872 11 R HN 0.483 nan 8.270 nan 0.000 0.471 12 N N 2.697 121.397 118.700 0.001 0.000 2.440 12 N HA -0.100 4.639 4.740 -0.001 0.000 0.265 12 N C -0.070 175.440 175.510 -0.000 0.000 1.239 12 N CA 0.431 53.480 53.050 -0.002 0.000 0.909 12 N CB 0.855 39.340 38.487 -0.004 0.000 1.066 12 N HN 0.124 nan 8.380 nan 0.000 0.474 13 D N 3.837 124.236 120.400 -0.001 0.000 2.395 13 D HA 0.039 4.679 4.640 -0.001 0.000 0.226 13 D C 0.658 176.958 176.300 0.000 0.000 1.146 13 D CA -0.311 53.689 54.000 -0.000 0.000 0.830 13 D CB -0.462 40.337 40.800 -0.000 0.000 0.958 13 D HN 0.390 nan 8.370 nan 0.000 0.501 14 L N 0.828 122.050 121.223 -0.001 0.000 2.559 14 L HA 0.073 4.412 4.340 -0.001 0.000 0.282 14 L C -1.777 175.095 176.870 0.003 0.000 1.232 14 L CA -1.014 53.827 54.840 0.000 0.000 0.885 14 L CB 0.187 42.246 42.059 -0.001 0.000 1.131 14 L HN -0.115 nan 8.230 nan 0.000 0.498 15 P HA 0.013 nan 4.420 nan 0.000 0.266 15 P C 0.392 177.697 177.300 0.008 0.000 1.195 15 P CA 0.051 63.154 63.100 0.005 0.000 0.768 15 P CB 0.719 32.422 31.700 0.006 0.000 0.838 16 S N 2.308 118.013 115.700 0.007 0.000 2.372 16 S HA -0.224 4.245 4.470 -0.001 0.000 0.227 16 S C 1.572 176.179 174.600 0.012 0.000 1.044 16 S CA 2.115 60.321 58.200 0.009 0.000 1.050 16 S CB -0.908 62.296 63.200 0.007 0.000 0.901 16 S HN 0.705 nan 8.310 nan 0.000 0.447 17 N N 1.150 119.856 118.700 0.011 0.000 2.331 17 N HA -0.053 4.686 4.740 -0.001 0.000 0.180 17 N C 1.315 176.835 175.510 0.016 0.000 1.019 17 N CA 1.605 54.662 53.050 0.013 0.000 0.881 17 N CB -1.323 37.170 38.487 0.010 0.000 0.972 17 N HN 0.283 nan 8.380 nan 0.000 0.435 18 T N 0.910 115.473 114.554 0.015 0.000 2.777 18 T HA -0.037 4.312 4.350 -0.001 0.000 0.266 18 T C 1.606 176.319 174.700 0.022 0.000 1.040 18 T CA 1.271 63.382 62.100 0.018 0.000 1.141 18 T CB -0.107 68.769 68.868 0.014 0.000 0.868 18 T HN 0.330 nan 8.240 nan 0.000 0.444 19 K N 0.935 121.346 120.400 0.018 0.000 2.032 19 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 19 K C 2.776 179.394 176.600 0.030 0.000 1.048 19 K CA 1.893 58.193 56.287 0.021 0.000 0.927 19 K CB -0.534 31.977 32.500 0.018 0.000 0.712 19 K HN 0.521 nan 8.250 nan 0.000 0.441 20 T N -1.055 113.517 114.554 0.029 0.000 2.708 20 T HA -0.135 4.215 4.350 -0.001 0.000 0.266 20 T C 2.112 176.836 174.700 0.040 0.000 1.037 20 T CA 1.843 63.964 62.100 0.035 0.000 1.146 20 T CB -0.796 68.088 68.868 0.027 0.000 0.865 20 T HN 0.064 nan 8.240 nan 0.000 0.435 21 T N 2.222 116.798 114.554 0.036 0.000 2.708 21 T HA 0.019 4.368 4.350 -0.001 0.000 0.266 21 T C 2.060 176.794 174.700 0.057 0.000 1.037 21 T CA 1.353 63.477 62.100 0.039 0.000 1.146 21 T CB -0.321 68.567 68.868 0.033 0.000 0.865 21 T HN 0.197 nan 8.240 nan 0.000 0.435 22 M N 0.525 120.160 119.600 0.059 0.000 2.175 22 M HA 0.091 4.570 4.480 -0.001 0.000 0.264 22 M C 2.325 178.675 176.300 0.084 0.000 1.063 22 M CA 1.191 56.538 55.300 0.078 0.000 1.119 22 M CB -1.210 31.420 32.600 0.050 0.000 1.377 22 M HN 0.273 nan 8.290 nan 0.000 0.415 23 I N 0.348 120.959 120.570 0.068 0.000 2.208 23 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 23 I C 2.621 178.802 176.117 0.106 0.000 1.097 23 I CA 1.375 62.724 61.300 0.082 0.000 1.363 23 I CB -0.602 37.446 38.000 0.081 0.000 1.051 23 I HN 0.222 nan 8.210 nan 0.000 0.413 24 A N 0.504 123.377 122.820 0.088 0.000 1.877 24 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 24 A C 2.247 179.881 177.584 0.084 0.000 1.186 24 A CA 1.554 53.637 52.037 0.077 0.000 0.620 24 A CB -0.821 18.207 19.000 0.045 0.000 0.822 24 A HN 0.377 nan 8.150 nan 0.000 0.443 25 L N -0.309 120.974 121.223 0.099 0.000 2.046 25 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 25 L C 2.276 179.269 176.870 0.206 0.000 1.077 25 L CA 1.572 56.483 54.840 0.117 0.000 0.747 25 L CB -0.520 41.629 42.059 0.149 0.000 0.896 25 L HN 0.397 nan 8.230 nan 0.000 0.432 26 L N -0.459 120.914 121.223 0.250 0.000 2.017 26 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 26 L C 2.383 179.362 176.870 0.183 0.000 1.073 26 L CA 1.366 56.365 54.840 0.266 0.000 0.745 26 L CB -0.795 41.339 42.059 0.126 0.000 0.894 26 L HN 0.361 nan 8.230 nan 0.000 0.432 27 N N -0.240 118.550 118.700 0.149 0.000 2.166 27 N HA -0.233 4.506 4.740 -0.001 0.000 0.186 27 N C 1.774 177.344 175.510 0.100 0.000 1.019 27 N CA 1.286 54.424 53.050 0.147 0.000 0.856 27 N CB -0.068 38.544 38.487 0.208 0.000 0.993 27 N HN 0.455 nan 8.380 nan 0.000 0.426 28 E N 0.920 121.163 120.200 0.071 0.000 2.077 28 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 28 E C 1.415 178.023 176.600 0.013 0.000 0.989 28 E CA 0.896 57.311 56.400 0.024 0.000 0.800 28 E CB 0.053 29.752 29.700 -0.003 0.000 0.746 28 E HN 0.320 nan 8.360 nan 0.000 0.452 29 N N 0.538 119.258 118.700 0.034 0.000 2.270 29 N HA -0.135 4.604 4.740 -0.001 0.000 0.181 29 N C 2.016 177.561 175.510 0.058 0.000 1.016 29 N CA 0.666 53.730 53.050 0.023 0.000 0.870 29 N CB -0.101 38.424 38.487 0.063 0.000 0.979 29 N HN 0.187 nan 8.380 nan 0.000 0.431 30 L N 1.669 122.946 121.223 0.089 0.000 2.017 30 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 30 L C 2.283 179.180 176.870 0.044 0.000 1.073 30 L CA 1.483 56.367 54.840 0.073 0.000 0.745 30 L CB -0.830 41.280 42.059 0.085 0.000 0.894 30 L HN 0.045 nan 8.230 nan 0.000 0.432 31 A N -0.418 122.428 122.820 0.043 0.000 1.883 31 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 31 A C 2.457 180.041 177.584 -0.001 0.000 1.186 31 A CA 2.118 54.171 52.037 0.025 0.000 0.624 31 A CB -1.270 17.744 19.000 0.024 0.000 0.822 31 A HN 0.592 nan 8.150 nan 0.000 0.444 32 A N -0.417 122.393 122.820 -0.017 0.000 1.902 32 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 32 A C 2.460 180.004 177.584 -0.067 0.000 1.181 32 A CA 2.627 54.636 52.037 -0.046 0.000 0.623 32 A CB -1.391 17.571 19.000 -0.064 0.000 0.818 32 A HN 0.773 nan 8.150 nan 0.000 0.443 33 T N -1.591 112.932 114.554 -0.051 0.000 2.857 33 T HA -0.013 4.336 4.350 -0.001 0.000 0.266 33 T C 1.842 176.510 174.700 -0.052 0.000 1.048 33 T CA 1.311 63.372 62.100 -0.064 0.000 1.139 33 T CB -0.553 68.304 68.868 -0.018 0.000 0.874 33 T HN 0.322 nan 8.240 nan 0.000 0.455 34 I N 1.866 122.423 120.570 -0.022 0.000 2.226 34 I HA -0.137 4.032 4.170 -0.001 0.000 0.245 34 I C 2.657 178.756 176.117 -0.031 0.000 1.100 34 I CA 1.716 63.007 61.300 -0.017 0.000 1.374 34 I CB -0.445 37.558 38.000 0.006 0.000 1.057 34 I HN 0.226 nan 8.210 nan 0.000 0.413 35 D N 0.891 121.272 120.400 -0.032 0.000 2.117 35 D HA -0.184 4.455 4.640 -0.001 0.000 0.197 35 D C 2.025 178.283 176.300 -0.070 0.000 0.987 35 D CA 1.093 55.073 54.000 -0.033 0.000 0.829 35 D CB -0.035 40.752 40.800 -0.020 0.000 0.961 35 D HN 0.107 nan 8.370 nan 0.000 0.460 36 L N 0.358 121.513 121.223 -0.113 0.000 2.131 36 L HA -0.002 4.337 4.340 -0.001 0.000 0.210 36 L C 2.163 178.941 176.870 -0.154 0.000 1.092 36 L CA 1.808 56.536 54.840 -0.187 0.000 0.759 36 L CB -0.836 41.021 42.059 -0.336 0.000 0.903 36 L HN 0.050 nan 8.230 nan 0.000 0.435 37 A N -0.945 121.808 122.820 -0.112 0.000 1.877 37 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 37 A C 2.133 179.650 177.584 -0.113 0.000 1.186 37 A CA 1.895 53.880 52.037 -0.087 0.000 0.620 37 A CB -0.810 18.156 19.000 -0.057 0.000 0.822 37 A HN 0.384 nan 8.150 nan 0.000 0.443 38 L N -0.336 120.831 121.223 -0.092 0.000 2.046 38 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 38 L C 2.369 179.134 176.870 -0.174 0.000 1.077 38 L CA 1.416 56.200 54.840 -0.094 0.000 0.747 38 L CB -0.549 41.497 42.059 -0.022 0.000 0.896 38 L HN 0.389 nan 8.230 nan 0.000 0.432 39 I N -1.260 119.198 120.570 -0.187 0.000 2.226 39 I HA -0.323 3.846 4.170 -0.001 0.000 0.245 39 I C 2.236 178.102 176.117 -0.419 0.000 1.100 39 I CA 1.446 62.536 61.300 -0.350 0.000 1.374 39 I CB -0.446 37.393 38.000 -0.268 0.000 1.057 39 I HN 0.277 nan 8.210 nan 0.000 0.413 40 T N 0.442 114.860 114.554 -0.226 0.000 2.708 40 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 40 T C 1.982 176.477 174.700 -0.342 0.000 1.037 40 T CA 1.052 63.063 62.100 -0.149 0.000 1.146 40 T CB -0.077 68.806 68.868 0.025 0.000 0.865 40 T HN 0.163 nan 8.240 nan 0.000 0.435 41 K N 0.895 121.002 120.400 -0.489 0.000 2.097 41 K HA -0.035 4.284 4.320 -0.001 0.000 0.205 41 K C 2.448 178.365 176.600 -1.139 0.000 1.050 41 K CA 0.990 56.718 56.287 -0.931 0.000 0.938 41 K CB -0.406 31.450 32.500 -1.074 0.000 0.718 41 K HN 0.274 nan 8.250 nan 0.000 0.442 42 Q N 1.040 120.457 119.800 -0.639 0.000 2.077 42 Q HA -0.147 4.192 4.340 -0.001 0.000 0.206 42 Q C 1.823 177.739 176.000 -0.140 0.000 0.989 42 Q CA 2.318 57.998 55.803 -0.205 0.000 0.853 42 Q CB -0.391 28.268 28.738 -0.132 0.000 0.907 42 Q HN 0.268 nan 8.270 nan 0.000 0.418 43 A N -0.758 121.885 122.820 -0.295 0.000 1.873 43 A HA -0.205 4.114 4.320 -0.001 0.000 0.215 43 A C 2.029 179.419 177.584 -0.324 0.000 1.186 43 A CA 1.772 53.619 52.037 -0.318 0.000 0.616 43 A CB -1.202 17.695 19.000 -0.172 0.000 0.823 43 A HN 0.740 nan 8.150 nan 0.000 0.442 44 H N -1.608 117.227 119.070 -0.392 0.000 2.357 44 H HA -0.233 4.323 4.556 -0.001 0.000 0.296 44 H C 1.797 177.140 175.328 0.024 0.000 1.108 44 H CA 2.578 58.431 56.048 -0.326 0.000 1.273 44 H CB -0.206 29.207 29.762 -0.581 0.000 1.367 44 H HN 0.631 nan 8.280 nan 0.000 0.498 45 W N 0.428 121.764 121.300 0.060 0.000 2.418 45 W HA 0.016 4.675 4.660 -0.001 0.000 0.292 45 W C 1.488 178.069 176.519 0.104 0.000 1.213 45 W CA 0.637 58.032 57.345 0.084 0.000 1.283 45 W CB -0.548 28.985 29.460 0.122 0.000 1.119 45 W HN 0.369 nan 8.180 nan 0.000 0.542 46 N N 0.527 119.393 118.700 0.277 0.000 2.236 46 N HA 0.054 4.794 4.740 -0.001 0.000 0.196 46 N C 0.766 176.428 175.510 0.252 0.000 1.114 46 N CA 0.072 53.297 53.050 0.292 0.000 0.859 46 N CB 0.498 39.187 38.487 0.335 0.000 0.982 46 N HN 0.141 nan 8.380 nan 0.000 0.493 47 L N -0.511 120.748 121.223 0.061 0.000 2.452 47 L HA 0.432 4.771 4.340 -0.001 0.000 0.267 47 L C -0.461 176.621 176.870 0.354 0.000 1.188 47 L CA -0.123 54.819 54.840 0.169 0.000 0.821 47 L CB 0.561 42.633 42.059 0.023 0.000 1.102 47 L HN -0.221 nan 8.230 nan 0.000 0.470 48 K N 1.901 122.495 120.400 0.324 0.000 2.542 48 K HA 0.806 5.125 4.320 -0.001 0.000 0.259 48 K C -0.616 176.097 176.600 0.188 0.000 0.932 48 K CA -0.426 55.980 56.287 0.198 0.000 0.820 48 K CB 2.196 34.771 32.500 0.126 0.000 1.345 48 K HN 1.122 nan 8.250 nan 0.000 0.432 49 G N 1.407 110.286 108.800 0.133 0.000 2.347 49 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.477 49 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.477 49 G C -2.674 172.301 174.900 0.126 0.000 1.349 49 G CA -1.068 44.104 45.100 0.120 0.000 1.000 49 G HN 0.326 nan 8.290 nan 0.000 0.605 50 P HA -0.046 nan 4.420 nan 0.000 0.218 50 P C 1.225 178.583 177.300 0.096 0.000 1.146 50 P CA 1.411 64.559 63.100 0.081 0.000 0.813 50 P CB 0.082 31.819 31.700 0.062 0.000 0.778 51 Q N -2.404 117.459 119.800 0.104 0.000 2.222 51 Q HA 0.153 4.493 4.340 -0.001 0.000 0.206 51 Q C 1.209 177.251 176.000 0.070 0.000 0.877 51 Q CA -0.290 55.559 55.803 0.078 0.000 0.958 51 Q CB -0.799 27.977 28.738 0.064 0.000 1.075 51 Q HN 0.156 nan 8.270 nan 0.000 0.483 52 F N 1.311 121.256 119.950 -0.009 0.000 2.027 52 F HA -0.320 4.206 4.527 -0.002 0.000 0.297 52 F C 1.642 177.426 175.800 -0.026 0.000 1.129 52 F CA 1.716 59.699 58.000 -0.029 0.000 1.195 52 F CB -0.211 38.756 39.000 -0.055 0.000 0.960 52 F HN 0.255 nan 8.300 nan 0.000 0.485 53 I N 0.710 121.181 120.570 -0.165 0.000 2.252 53 I HA -0.072 4.097 4.170 -0.001 0.000 0.245 53 I C 2.393 178.374 176.117 -0.227 0.000 1.102 53 I CA 1.640 62.751 61.300 -0.314 0.000 1.385 53 I CB -1.171 36.830 38.000 0.002 0.000 1.064 53 I HN 0.243 nan 8.210 nan 0.000 0.414 54 A N -0.436 122.306 122.820 -0.129 0.000 1.902 54 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 54 A C 2.343 179.824 177.584 -0.171 0.000 1.181 54 A CA 2.137 54.107 52.037 -0.112 0.000 0.623 54 A CB -1.133 17.832 19.000 -0.057 0.000 0.818 54 A HN 0.313 nan 8.150 nan 0.000 0.443 55 V N -0.824 118.963 119.914 -0.211 0.000 2.488 55 V HA -0.205 3.915 4.120 -0.001 0.000 0.246 55 V C 2.387 178.308 176.094 -0.288 0.000 1.046 55 V CA 2.211 64.343 62.300 -0.280 0.000 1.053 55 V CB -1.018 30.636 31.823 -0.281 0.000 0.679 55 V HN 0.828 nan 8.190 nan 0.000 0.458 56 H N 1.025 119.807 119.070 -0.479 0.000 2.319 56 H HA -0.205 4.351 4.556 -0.001 0.000 0.297 56 H C 2.280 177.499 175.328 -0.182 0.000 1.097 56 H CA 2.477 58.238 56.048 -0.477 0.000 1.285 56 H CB 0.060 29.229 29.762 -0.989 0.000 1.368 56 H HN 0.528 nan 8.280 nan 0.000 0.495 57 E N -0.299 119.798 120.200 -0.172 0.000 2.072 57 E HA -0.162 4.187 4.350 -0.001 0.000 0.190 57 E C 2.382 178.843 176.600 -0.230 0.000 0.982 57 E CA 0.900 57.206 56.400 -0.157 0.000 0.803 57 E CB -0.133 29.517 29.700 -0.084 0.000 0.755 57 E HN 0.547 nan 8.360 nan 0.000 0.453 58 M N 0.968 120.397 119.600 -0.285 0.000 2.108 58 M HA -0.203 4.277 4.480 -0.001 0.000 0.261 58 M C 1.980 177.856 176.300 -0.708 0.000 1.066 58 M CA 1.523 56.573 55.300 -0.417 0.000 1.107 58 M CB -0.012 32.327 32.600 -0.435 0.000 1.356 58 M HN 0.098 nan 8.290 nan 0.000 0.406 59 L N -0.288 120.554 121.223 -0.634 0.000 2.201 59 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 59 L C 1.815 178.426 176.870 -0.431 0.000 1.105 59 L CA 0.805 55.279 54.840 -0.609 0.000 0.775 59 L CB -0.857 40.978 42.059 -0.373 0.000 0.913 59 L HN 0.268 nan 8.230 nan 0.000 0.440 60 D N 0.257 120.388 120.400 -0.448 0.000 2.144 60 D HA -0.116 4.523 4.640 -0.001 0.000 0.200 60 D C 2.155 178.334 176.300 -0.201 0.000 0.978 60 D CA 1.333 55.086 54.000 -0.411 0.000 0.833 60 D CB -0.199 40.365 40.800 -0.394 0.000 0.961 60 D HN 0.281 nan 8.370 nan 0.000 0.470 61 G N 0.205 108.910 108.800 -0.157 0.000 2.446 61 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 61 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 61 G C 1.383 176.366 174.900 0.138 0.000 1.168 61 G CA 0.358 45.448 45.100 -0.016 0.000 0.771 61 G HN 0.153 nan 8.290 nan 0.000 0.551 62 F N 1.231 121.145 119.950 -0.060 0.000 2.095 62 F HA -0.016 4.510 4.527 -0.000 0.000 0.298 62 F C 2.671 178.465 175.800 -0.011 0.000 1.104 62 F CA 1.226 59.222 58.000 -0.007 0.000 1.232 62 F CB -1.030 37.983 39.000 0.023 0.000 0.987 62 F HN 0.111 nan 8.300 nan 0.000 0.475 63 R N 1.015 121.588 120.500 0.123 0.000 2.096 63 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 63 R C 2.138 178.432 176.300 -0.012 0.000 1.127 63 R CA 1.591 57.694 56.100 0.005 0.000 0.968 63 R CB -1.027 29.194 30.300 -0.132 0.000 0.861 63 R HN 0.159 nan 8.270 nan 0.000 0.440 64 A N 0.455 123.264 122.820 -0.019 0.000 1.902 64 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 64 A C 2.002 179.567 177.584 -0.031 0.000 1.181 64 A CA 1.699 53.717 52.037 -0.031 0.000 0.623 64 A CB -0.488 18.492 19.000 -0.034 0.000 0.818 64 A HN 0.547 nan 8.150 nan 0.000 0.443 65 E N -0.058 120.146 120.200 0.007 0.000 2.051 65 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 65 E C 1.957 178.554 176.600 -0.004 0.000 0.991 65 E CA 1.185 57.578 56.400 -0.012 0.000 0.799 65 E CB -0.317 29.428 29.700 0.076 0.000 0.748 65 E HN 0.597 nan 8.360 nan 0.000 0.449 66 L N 1.262 122.522 121.223 0.062 0.000 2.042 66 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 66 L C 1.997 178.875 176.870 0.012 0.000 1.076 66 L CA 1.045 55.923 54.840 0.064 0.000 0.749 66 L CB -0.433 41.638 42.059 0.020 0.000 0.893 66 L HN 0.135 nan 8.230 nan 0.000 0.432 67 D N -0.014 120.370 120.400 -0.026 0.000 2.123 67 D HA -0.192 4.447 4.640 -0.001 0.000 0.196 67 D C 1.804 178.064 176.300 -0.066 0.000 0.992 67 D CA 1.280 55.257 54.000 -0.039 0.000 0.833 67 D CB -0.229 40.545 40.800 -0.043 0.000 0.954 67 D HN 0.302 nan 8.370 nan 0.000 0.455 68 D N -0.353 119.965 120.400 -0.137 0.000 2.117 68 D HA -0.114 4.525 4.640 -0.001 0.000 0.198 68 D C 2.001 178.174 176.300 -0.212 0.000 0.982 68 D CA 0.855 54.732 54.000 -0.206 0.000 0.828 68 D CB -0.290 40.328 40.800 -0.305 0.000 0.967 68 D HN 0.392 nan 8.370 nan 0.000 0.464 69 H N 0.163 119.223 119.070 -0.017 0.000 2.389 69 H HA -0.003 4.552 4.556 -0.001 0.000 0.299 69 H C 2.428 177.751 175.328 -0.008 0.000 1.081 69 H CA 0.382 56.423 56.048 -0.012 0.000 1.345 69 H CB -0.414 29.345 29.762 -0.005 0.000 1.393 69 H HN 0.005 nan 8.280 nan 0.000 0.520 70 V N 1.280 121.248 119.914 0.090 0.000 2.252 70 V HA -0.289 3.831 4.120 -0.001 0.000 0.249 70 V C 2.281 178.389 176.094 0.023 0.000 1.056 70 V CA 2.359 64.688 62.300 0.048 0.000 1.022 70 V CB -0.516 31.319 31.823 0.020 0.000 0.641 70 V HN 0.366 nan 8.190 nan 0.000 0.445 71 D N -0.776 119.623 120.400 -0.002 0.000 2.117 71 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 71 D C 2.170 178.460 176.300 -0.018 0.000 0.987 71 D CA 1.762 55.752 54.000 -0.018 0.000 0.829 71 D CB -0.063 40.717 40.800 -0.033 0.000 0.961 71 D HN 0.428 nan 8.370 nan 0.000 0.460 72 T N -0.132 114.415 114.554 -0.011 0.000 2.746 72 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 72 T C 2.027 176.707 174.700 -0.033 0.000 1.039 72 T CA 0.842 62.932 62.100 -0.017 0.000 1.142 72 T CB -0.203 68.671 68.868 0.010 0.000 0.866 72 T HN 0.190 nan 8.240 nan 0.000 0.444 73 I N 1.273 121.839 120.570 -0.007 0.000 2.202 73 I HA -0.159 4.010 4.170 -0.001 0.000 0.242 73 I C 2.941 179.049 176.117 -0.014 0.000 1.091 73 I CA 1.101 62.388 61.300 -0.022 0.000 1.368 73 I CB -0.493 37.551 38.000 0.072 0.000 1.058 73 I HN 0.186 nan 8.210 nan 0.000 0.410 74 A N 0.455 123.275 122.820 -0.000 0.000 1.883 74 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 74 A C 2.210 179.774 177.584 -0.034 0.000 1.186 74 A CA 1.847 53.877 52.037 -0.012 0.000 0.624 74 A CB -0.647 18.344 19.000 -0.015 0.000 0.822 74 A HN 0.461 nan 8.150 nan 0.000 0.444 75 E N -1.202 118.974 120.200 -0.039 0.000 2.150 75 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 75 E C 2.247 178.816 176.600 -0.051 0.000 0.985 75 E CA 0.962 57.334 56.400 -0.047 0.000 0.814 75 E CB -0.088 29.586 29.700 -0.044 0.000 0.752 75 E HN 0.446 nan 8.360 nan 0.000 0.466 76 R N 1.353 121.817 120.500 -0.060 0.000 2.075 76 R HA -0.063 4.276 4.340 -0.001 0.000 0.232 76 R C 1.991 178.260 176.300 -0.052 0.000 1.126 76 R CA 1.576 57.633 56.100 -0.073 0.000 0.963 76 R CB -0.670 29.556 30.300 -0.123 0.000 0.858 76 R HN 0.126 nan 8.270 nan 0.000 0.435 77 A N -0.312 122.485 122.820 -0.037 0.000 1.933 77 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 77 A C 2.288 179.860 177.584 -0.020 0.000 1.175 77 A CA 1.793 53.822 52.037 -0.013 0.000 0.628 77 A CB -0.639 18.366 19.000 0.009 0.000 0.814 77 A HN 0.183 nan 8.150 nan 0.000 0.444 78 V N -0.373 119.517 119.914 -0.040 0.000 2.307 78 V HA -0.295 3.824 4.120 -0.001 0.000 0.245 78 V C 2.582 178.655 176.094 -0.034 0.000 1.045 78 V CA 2.147 64.419 62.300 -0.047 0.000 1.024 78 V CB -0.966 30.816 31.823 -0.068 0.000 0.651 78 V HN 0.630 nan 8.190 nan 0.000 0.449 79 Q N 0.022 119.800 119.800 -0.036 0.000 2.152 79 Q HA -0.173 4.166 4.340 -0.001 0.000 0.206 79 Q C 1.950 177.940 176.000 -0.017 0.000 0.985 79 Q CA 2.121 57.906 55.803 -0.030 0.000 0.863 79 Q CB -0.282 28.434 28.738 -0.036 0.000 0.904 79 Q HN 0.880 nan 8.270 nan 0.000 0.422 80 I N -4.478 116.084 120.570 -0.013 0.000 3.810 80 I HA 0.381 4.550 4.170 -0.001 0.000 0.322 80 I C 0.742 176.867 176.117 0.013 0.000 1.288 80 I CA 0.525 61.824 61.300 -0.002 0.000 1.143 80 I CB 0.096 38.092 38.000 -0.006 0.000 1.012 80 I HN 0.185 nan 8.210 nan 0.000 0.423 81 G N 0.695 109.506 108.800 0.020 0.000 2.148 81 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.203 81 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.203 81 G C 0.325 175.263 174.900 0.063 0.000 0.993 81 G CA -0.319 44.809 45.100 0.047 0.000 0.661 81 G HN 0.827 nan 8.290 nan 0.000 0.518 82 G N -1.233 107.591 108.800 0.040 0.000 2.753 82 G HA2 0.702 4.661 3.960 -0.001 0.000 0.285 82 G HA3 0.702 4.661 3.960 -0.001 0.000 0.285 82 G C -0.386 174.511 174.900 -0.005 0.000 1.344 82 G CA 0.273 45.399 45.100 0.045 0.000 1.050 82 G HN 0.539 nan 8.290 nan 0.000 0.532 83 T N 0.197 114.714 114.554 -0.063 0.000 2.859 83 T HA 0.609 4.958 4.350 -0.001 0.000 0.281 83 T C 0.120 174.567 174.700 -0.422 0.000 1.005 83 T CA -0.023 61.900 62.100 -0.295 0.000 1.025 83 T CB 1.510 70.097 68.868 -0.467 0.000 0.977 83 T HN 0.792 nan 8.240 nan 0.000 0.458 84 A N 2.756 125.349 122.820 -0.379 0.000 2.301 84 A HA 0.641 4.960 4.320 -0.001 0.000 0.298 84 A C -1.249 176.101 177.584 -0.390 0.000 1.185 84 A CA -0.460 51.423 52.037 -0.257 0.000 0.830 84 A CB 0.055 18.985 19.000 -0.117 0.000 1.112 84 A HN 0.830 nan 8.150 nan 0.000 0.508 85 Y N 1.448 121.758 120.300 0.017 0.000 2.402 85 Y HA 0.504 5.053 4.550 -0.001 0.000 0.332 85 Y C 1.144 177.052 175.900 0.014 0.000 0.960 85 Y CA -0.047 58.062 58.100 0.016 0.000 1.228 85 Y CB 1.910 40.380 38.460 0.017 0.000 1.120 85 Y HN 0.731 nan 8.280 nan 0.000 0.491 86 G N 1.081 109.949 108.800 0.112 0.000 4.165 86 G HA2 0.073 4.032 3.960 -0.001 0.000 0.287 86 G HA3 0.073 4.032 3.960 -0.001 0.000 0.287 86 G C 0.078 175.014 174.900 0.060 0.000 1.019 86 G CA -0.334 44.809 45.100 0.072 0.000 0.806 86 G HN 0.532 nan 8.290 nan 0.000 0.447 87 T N -2.510 112.088 114.554 0.074 0.000 2.828 87 T HA 0.314 4.663 4.350 -0.001 0.000 0.290 87 T C 1.660 176.391 174.700 0.052 0.000 1.019 87 T CA 0.593 62.727 62.100 0.058 0.000 1.031 87 T CB 1.363 70.269 68.868 0.063 0.000 1.001 87 T HN -0.122 nan 8.240 nan 0.000 0.531 88 T N 1.393 115.973 114.554 0.044 0.000 2.720 88 T HA -0.167 4.183 4.350 -0.001 0.000 0.268 88 T C 2.068 176.791 174.700 0.038 0.000 1.037 88 T CA 1.793 63.917 62.100 0.040 0.000 1.144 88 T CB -0.415 68.477 68.868 0.040 0.000 0.864 88 T HN 0.644 nan 8.240 nan 0.000 0.444 89 Q N 0.462 120.285 119.800 0.038 0.000 2.084 89 Q HA -0.014 4.325 4.340 -0.001 0.000 0.202 89 Q C 2.523 178.540 176.000 0.028 0.000 0.978 89 Q CA 0.926 56.748 55.803 0.032 0.000 0.844 89 Q CB -0.767 27.989 28.738 0.031 0.000 0.898 89 Q HN 0.356 nan 8.270 nan 0.000 0.426 90 V N -0.438 119.501 119.914 0.041 0.000 2.270 90 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 90 V C 2.101 178.212 176.094 0.028 0.000 1.043 90 V CA 1.461 63.782 62.300 0.035 0.000 1.014 90 V CB -0.568 31.304 31.823 0.082 0.000 0.645 90 V HN 0.185 nan 8.190 nan 0.000 0.447 91 V N -0.518 119.419 119.914 0.037 0.000 2.332 91 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 91 V C 2.449 178.555 176.094 0.020 0.000 1.055 91 V CA 2.045 64.362 62.300 0.029 0.000 1.038 91 V CB -0.434 31.407 31.823 0.030 0.000 0.651 91 V HN 0.434 nan 8.190 nan 0.000 0.450 92 V N -0.396 119.532 119.914 0.023 0.000 2.626 92 V HA -0.230 3.889 4.120 -0.001 0.000 0.252 92 V C 2.409 178.511 176.094 0.012 0.000 1.067 92 V CA 2.472 64.784 62.300 0.021 0.000 1.081 92 V CB -0.265 31.573 31.823 0.025 0.000 0.686 92 V HN 0.596 nan 8.190 nan 0.000 0.468 93 K N -0.904 119.500 120.400 0.007 0.000 2.166 93 K HA -0.031 4.288 4.320 -0.001 0.000 0.201 93 K C 1.852 178.447 176.600 -0.009 0.000 1.052 93 K CA 1.003 57.288 56.287 -0.003 0.000 0.969 93 K CB 0.123 32.616 32.500 -0.011 0.000 0.761 93 K HN 0.398 nan 8.250 nan 0.000 0.459 94 E N 0.445 120.640 120.200 -0.008 0.000 2.415 94 E HA 0.011 4.361 4.350 -0.001 0.000 0.197 94 E C 0.294 176.889 176.600 -0.008 0.000 1.007 94 E CA 0.063 56.456 56.400 -0.012 0.000 0.890 94 E CB 0.625 30.316 29.700 -0.015 0.000 0.891 94 E HN 0.056 nan 8.360 nan 0.000 0.496 95 S N 0.833 116.532 115.700 -0.003 0.000 2.548 95 S HA 0.171 4.640 4.470 -0.001 0.000 0.277 95 S C 0.746 175.342 174.600 -0.007 0.000 1.315 95 S CA -0.359 57.837 58.200 -0.007 0.000 1.050 95 S CB 0.638 63.836 63.200 -0.002 0.000 0.918 95 S HN 0.039 nan 8.310 nan 0.000 0.497 96 R N 3.118 123.610 120.500 -0.013 0.000 2.466 96 R HA 0.305 4.645 4.340 -0.001 0.000 0.279 96 R C -0.395 175.901 176.300 -0.005 0.000 0.976 96 R CA -0.149 55.945 56.100 -0.010 0.000 1.081 96 R CB 0.028 30.318 30.300 -0.017 0.000 1.215 96 R HN 0.517 nan 8.270 nan 0.000 0.546 97 L N 1.823 123.045 121.223 -0.001 0.000 2.380 97 L HA 0.179 4.518 4.340 -0.001 0.000 0.273 97 L C 0.637 177.524 176.870 0.027 0.000 1.138 97 L CA -0.285 54.562 54.840 0.011 0.000 0.832 97 L CB 0.651 42.715 42.059 0.009 0.000 1.124 97 L HN -0.010 nan 8.230 nan 0.000 0.454 98 K N 4.425 124.844 120.400 0.033 0.000 2.484 98 K HA 0.113 4.432 4.320 -0.001 0.000 0.280 98 K C -2.207 174.428 176.600 0.059 0.000 1.013 98 K CA -1.264 55.042 56.287 0.033 0.000 1.029 98 K CB 0.570 33.083 32.500 0.021 0.000 0.902 98 K HN 0.219 nan 8.250 nan 0.000 0.481 99 P HA -0.138 nan 4.420 nan 0.000 0.262 99 P C -1.159 176.201 177.300 0.100 0.000 1.182 99 P CA 0.287 63.434 63.100 0.078 0.000 0.761 99 P CB 0.140 31.871 31.700 0.052 0.000 0.795 100 Y N 6.073 126.386 120.300 0.023 0.000 2.359 100 Y HA 0.216 4.765 4.550 -0.002 0.000 0.330 100 Y C -1.609 174.301 175.900 0.017 0.000 1.143 100 Y CA -1.955 56.160 58.100 0.026 0.000 1.318 100 Y CB 0.012 38.501 38.460 0.047 0.000 1.234 100 Y HN 0.368 nan 8.280 nan 0.000 0.522 101 P HA 0.053 nan 4.420 nan 0.000 0.271 101 P C 0.019 177.253 177.300 -0.109 0.000 1.216 101 P CA -0.079 62.873 63.100 -0.247 0.000 0.771 101 P CB 0.842 32.320 31.700 -0.369 0.000 0.864 102 T N -2.697 111.850 114.554 -0.012 0.000 3.145 102 T HA 0.058 4.407 4.350 -0.001 0.000 0.255 102 T C 0.415 175.083 174.700 -0.053 0.000 1.039 102 T CA -0.108 62.020 62.100 0.046 0.000 0.928 102 T CB -0.513 68.418 68.868 0.105 0.000 1.029 102 T HN 0.403 nan 8.240 nan 0.000 0.554 103 D N 1.458 121.766 120.400 -0.152 0.000 2.535 103 D HA 0.179 4.819 4.640 -0.001 0.000 0.229 103 D C 0.464 176.559 176.300 -0.342 0.000 1.238 103 D CA -0.634 53.279 54.000 -0.145 0.000 0.824 103 D CB -0.408 40.392 40.800 -0.001 0.000 1.045 103 D HN 0.719 nan 8.370 nan 0.000 0.500 104 I N -3.522 116.675 120.570 -0.623 0.000 2.648 104 I HA 0.594 4.763 4.170 -0.001 0.000 0.304 104 I C -0.472 175.110 176.117 -0.892 0.000 1.009 104 I CA -1.064 59.869 61.300 -0.612 0.000 1.114 104 I CB 1.685 39.354 38.000 -0.552 0.000 1.293 104 I HN -0.287 nan 8.210 nan 0.000 0.449 105 Y N 2.659 122.992 120.300 0.055 0.000 2.856 105 Y HA 0.467 5.016 4.550 -0.001 0.000 0.252 105 Y C 1.374 177.441 175.900 0.278 0.000 1.145 105 Y CA 0.244 58.501 58.100 0.261 0.000 1.204 105 Y CB -0.474 38.081 38.460 0.157 0.000 1.403 105 Y HN 0.721 nan 8.280 nan 0.000 0.462 106 A N 1.174 124.167 122.820 0.289 0.000 2.561 106 A HA 0.195 4.514 4.320 -0.001 0.000 0.234 106 A C 1.425 179.172 177.584 0.272 0.000 1.055 106 A CA 0.298 52.480 52.037 0.241 0.000 0.756 106 A CB 0.109 19.217 19.000 0.181 0.000 0.986 106 A HN 0.235 nan 8.150 nan 0.000 0.505 107 V N 2.735 122.796 119.914 0.245 0.000 2.287 107 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 107 V C 2.468 178.657 176.094 0.157 0.000 1.053 107 V CA 2.417 64.841 62.300 0.205 0.000 1.027 107 V CB -1.117 30.788 31.823 0.137 0.000 0.646 107 V HN 1.108 nan 8.190 nan 0.000 0.447 108 H N 0.362 119.482 119.070 0.084 0.000 2.353 108 H HA -0.206 4.349 4.556 -0.002 0.000 0.298 108 H C 2.021 177.374 175.328 0.042 0.000 1.103 108 H CA 2.247 58.330 56.048 0.058 0.000 1.293 108 H CB -0.122 29.669 29.762 0.049 0.000 1.372 108 H HN 0.431 nan 8.280 nan 0.000 0.501 109 D N 0.001 120.436 120.400 0.059 0.000 2.097 109 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 109 D C 2.342 178.534 176.300 -0.180 0.000 0.984 109 D CA 0.970 54.927 54.000 -0.073 0.000 0.826 109 D CB -0.560 40.197 40.800 -0.072 0.000 0.973 109 D HN 0.559 nan 8.370 nan 0.000 0.460 110 H N 0.219 119.287 119.070 -0.003 0.000 2.387 110 H HA -0.009 4.547 4.556 -0.001 0.000 0.299 110 H C 2.418 177.759 175.328 0.022 0.000 1.090 110 H CA 0.599 56.688 56.048 0.067 0.000 1.332 110 H CB -0.162 29.666 29.762 0.110 0.000 1.386 110 H HN 0.168 nan 8.280 nan 0.000 0.516 111 L N -0.106 121.136 121.223 0.032 0.000 2.017 111 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 111 L C 2.701 179.540 176.870 -0.053 0.000 1.073 111 L CA 0.761 55.575 54.840 -0.043 0.000 0.745 111 L CB -0.375 41.620 42.059 -0.105 0.000 0.894 111 L HN 0.043 nan 8.230 nan 0.000 0.432 112 V N -0.226 119.591 119.914 -0.161 0.000 2.427 112 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 112 V C 2.683 178.759 176.094 -0.030 0.000 1.051 112 V CA 1.634 63.860 62.300 -0.123 0.000 1.048 112 V CB -0.709 30.978 31.823 -0.226 0.000 0.666 112 V HN 0.467 nan 8.190 nan 0.000 0.456 113 A N -0.235 122.569 122.820 -0.027 0.000 1.902 113 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 113 A C 2.198 179.919 177.584 0.229 0.000 1.181 113 A CA 1.721 53.770 52.037 0.020 0.000 0.623 113 A CB -0.488 18.409 19.000 -0.172 0.000 0.818 113 A HN 0.495 nan 8.150 nan 0.000 0.443 114 L N -0.761 120.632 121.223 0.285 0.000 2.093 114 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 114 L C 2.421 179.445 176.870 0.256 0.000 1.085 114 L CA 0.933 55.964 54.840 0.318 0.000 0.755 114 L CB -0.452 41.728 42.059 0.202 0.000 0.904 114 L HN 0.355 nan 8.230 nan 0.000 0.435 115 I N -0.036 120.616 120.570 0.136 0.000 2.208 115 I HA -0.337 3.832 4.170 -0.001 0.000 0.245 115 I C 2.628 178.825 176.117 0.134 0.000 1.097 115 I CA 1.478 62.849 61.300 0.117 0.000 1.363 115 I CB -0.248 37.793 38.000 0.068 0.000 1.051 115 I HN 0.342 nan 8.210 nan 0.000 0.413 116 E N 1.149 121.417 120.200 0.113 0.000 2.038 116 E HA -0.270 4.080 4.350 -0.001 0.000 0.195 116 E C 2.363 179.025 176.600 0.104 0.000 1.000 116 E CA 1.552 58.005 56.400 0.088 0.000 0.803 116 E CB 0.050 29.787 29.700 0.063 0.000 0.750 116 E HN 0.399 nan 8.360 nan 0.000 0.448 117 R N -1.189 119.403 120.500 0.153 0.000 2.100 117 R HA -0.034 4.305 4.340 -0.001 0.000 0.220 117 R C 2.299 178.630 176.300 0.051 0.000 1.091 117 R CA 1.144 57.307 56.100 0.105 0.000 0.986 117 R CB -0.295 30.087 30.300 0.137 0.000 0.888 117 R HN 0.276 nan 8.270 nan 0.000 0.444 118 Y N 0.347 120.653 120.300 0.011 0.000 2.181 118 Y HA -0.160 4.389 4.550 -0.001 0.000 0.288 118 Y C 2.579 178.460 175.900 -0.032 0.000 1.146 118 Y CA 1.449 59.530 58.100 -0.031 0.000 1.164 118 Y CB -0.471 37.961 38.460 -0.047 0.000 0.982 118 Y HN 0.187 nan 8.280 nan 0.000 0.515 119 G N -0.318 108.567 108.800 0.141 0.000 2.421 119 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.216 119 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.216 119 G C 1.186 176.096 174.900 0.016 0.000 1.171 119 G CA 1.380 46.521 45.100 0.069 0.000 0.775 119 G HN 0.279 nan 8.290 nan 0.000 0.543 120 D N 0.098 120.503 120.400 0.008 0.000 2.123 120 D HA -0.101 4.538 4.640 -0.001 0.000 0.196 120 D C 2.748 179.013 176.300 -0.057 0.000 0.992 120 D CA 0.916 54.903 54.000 -0.022 0.000 0.833 120 D CB -0.412 40.378 40.800 -0.016 0.000 0.954 120 D HN 0.232 nan 8.370 nan 0.000 0.455 121 V N 0.902 120.764 119.914 -0.088 0.000 2.407 121 V HA -0.126 3.993 4.120 -0.001 0.000 0.245 121 V C 2.451 178.471 176.094 -0.122 0.000 1.041 121 V CA 1.475 63.696 62.300 -0.131 0.000 1.040 121 V CB -0.778 30.919 31.823 -0.209 0.000 0.671 121 V HN 0.177 nan 8.190 nan 0.000 0.455 122 A N 0.775 123.539 122.820 -0.093 0.000 1.908 122 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 122 A C 2.065 179.605 177.584 -0.074 0.000 1.181 122 A CA 2.235 54.228 52.037 -0.072 0.000 0.627 122 A CB -0.646 18.342 19.000 -0.021 0.000 0.818 122 A HN 0.593 nan 8.150 nan 0.000 0.445 123 N N -0.419 118.245 118.700 -0.061 0.000 2.216 123 N HA -0.090 4.649 4.740 -0.001 0.000 0.183 123 N C 1.604 177.059 175.510 -0.092 0.000 1.017 123 N CA 1.331 54.344 53.050 -0.062 0.000 0.861 123 N CB -0.540 37.923 38.487 -0.040 0.000 0.986 123 N HN 0.438 nan 8.380 nan 0.000 0.428 124 L N 1.114 122.273 121.223 -0.108 0.000 2.017 124 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 124 L C 1.954 178.692 176.870 -0.221 0.000 1.073 124 L CA 1.426 56.178 54.840 -0.146 0.000 0.745 124 L CB -0.697 41.279 42.059 -0.138 0.000 0.894 124 L HN -0.114 nan 8.230 nan 0.000 0.432 125 V N -0.109 119.672 119.914 -0.222 0.000 2.407 125 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 125 V C 2.789 178.734 176.094 -0.249 0.000 1.055 125 V CA 2.027 64.146 62.300 -0.302 0.000 1.049 125 V CB -0.779 30.932 31.823 -0.187 0.000 0.662 125 V HN 0.490 nan 8.190 nan 0.000 0.455 126 R N 0.291 120.701 120.500 -0.150 0.000 2.073 126 R HA -0.209 4.131 4.340 -0.001 0.000 0.234 126 R C 2.451 178.688 176.300 -0.105 0.000 1.134 126 R CA 2.004 58.044 56.100 -0.099 0.000 0.952 126 R CB -0.246 30.013 30.300 -0.068 0.000 0.850 126 R HN 0.500 nan 8.270 nan 0.000 0.433 127 K N -0.227 120.099 120.400 -0.124 0.000 2.097 127 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 127 K C 1.811 178.325 176.600 -0.143 0.000 1.049 127 K CA 1.880 58.101 56.287 -0.110 0.000 0.933 127 K CB 0.010 32.448 32.500 -0.104 0.000 0.717 127 K HN 0.064 nan 8.250 nan 0.000 0.442 128 S N 1.056 116.594 115.700 -0.271 0.000 2.419 128 S HA -0.087 4.383 4.470 -0.001 0.000 0.233 128 S C 1.768 176.269 174.600 -0.165 0.000 1.016 128 S CA 1.150 59.107 58.200 -0.405 0.000 0.974 128 S CB -0.292 62.300 63.200 -1.013 0.000 0.786 128 S HN 0.287 nan 8.310 nan 0.000 0.492 129 I N 1.379 121.918 120.570 -0.051 0.000 2.118 129 I HA -0.261 3.908 4.170 -0.001 0.000 0.241 129 I C 2.563 178.728 176.117 0.079 0.000 1.070 129 I CA 1.358 62.731 61.300 0.121 0.000 1.327 129 I CB -0.304 37.736 38.000 0.066 0.000 1.034 129 I HN 0.184 nan 8.210 nan 0.000 0.405 130 K N 1.156 121.567 120.400 0.018 0.000 2.057 130 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 130 K C 1.617 178.228 176.600 0.020 0.000 1.050 130 K CA 1.652 57.946 56.287 0.012 0.000 0.935 130 K CB -0.346 32.149 32.500 -0.008 0.000 0.715 130 K HN 0.206 nan 8.250 nan 0.000 0.439 131 D N 0.141 120.546 120.400 0.009 0.000 2.123 131 D HA -0.141 4.498 4.640 -0.001 0.000 0.196 131 D C 1.727 178.062 176.300 0.058 0.000 0.992 131 D CA 1.640 55.651 54.000 0.018 0.000 0.833 131 D CB -0.359 40.436 40.800 -0.007 0.000 0.954 131 D HN 0.331 nan 8.370 nan 0.000 0.455 132 A N 0.851 123.740 122.820 0.114 0.000 1.898 132 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 132 A C 1.995 179.623 177.584 0.074 0.000 1.181 132 A CA 1.887 54.004 52.037 0.132 0.000 0.620 132 A CB -0.560 18.580 19.000 0.233 0.000 0.819 132 A HN 0.115 nan 8.150 nan 0.000 0.442 133 D N 0.118 120.556 120.400 0.064 0.000 2.097 133 D HA -0.157 4.483 4.640 -0.001 0.000 0.195 133 D C 1.232 177.548 176.300 0.026 0.000 0.989 133 D CA 1.541 55.564 54.000 0.037 0.000 0.827 133 D CB -0.280 40.538 40.800 0.031 0.000 0.966 133 D HN 0.345 nan 8.370 nan 0.000 0.456 134 D N -0.212 120.203 120.400 0.025 0.000 2.144 134 D HA -0.093 4.546 4.640 -0.001 0.000 0.199 134 D C 1.781 178.092 176.300 0.018 0.000 0.984 134 D CA 1.318 55.328 54.000 0.017 0.000 0.834 134 D CB -0.417 40.391 40.800 0.013 0.000 0.955 134 D HN 0.316 nan 8.370 nan 0.000 0.465 135 A N -0.277 122.558 122.820 0.026 0.000 2.168 135 A HA 0.307 4.626 4.320 -0.001 0.000 0.215 135 A C 1.794 179.390 177.584 0.020 0.000 1.152 135 A CA 1.343 53.395 52.037 0.025 0.000 0.716 135 A CB -0.275 18.746 19.000 0.035 0.000 0.794 135 A HN 0.287 nan 8.150 nan 0.000 0.465 136 G N -0.782 108.029 108.800 0.018 0.000 2.132 136 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.228 136 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.228 136 G C -0.178 174.728 174.900 0.009 0.000 1.000 136 G CA 0.312 45.419 45.100 0.012 0.000 0.693 136 G HN 0.539 nan 8.290 nan 0.000 0.515 137 D N 0.450 120.858 120.400 0.013 0.000 2.493 137 D HA 0.424 5.063 4.640 -0.001 0.000 0.235 137 D C 1.029 177.327 176.300 -0.003 0.000 1.117 137 D CA -0.612 53.389 54.000 0.002 0.000 0.930 137 D CB 0.378 41.181 40.800 0.004 0.000 1.010 137 D HN 0.097 nan 8.370 nan 0.000 0.514 138 D N 1.699 122.094 120.400 -0.008 0.000 2.183 138 D HA -0.120 4.519 4.640 -0.001 0.000 0.203 138 D C 0.989 177.273 176.300 -0.026 0.000 0.969 138 D CA 0.697 54.692 54.000 -0.008 0.000 0.842 138 D CB 0.467 41.263 40.800 -0.007 0.000 0.957 138 D HN 0.449 nan 8.370 nan 0.000 0.484 139 D N 0.010 120.386 120.400 -0.040 0.000 2.117 139 D HA -0.076 4.563 4.640 -0.001 0.000 0.198 139 D C 1.971 178.203 176.300 -0.113 0.000 0.982 139 D CA 1.008 54.971 54.000 -0.062 0.000 0.828 139 D CB -0.416 40.349 40.800 -0.058 0.000 0.967 139 D HN 0.107 nan 8.370 nan 0.000 0.464 140 T N 0.668 115.140 114.554 -0.137 0.000 2.788 140 T HA -0.097 4.252 4.350 -0.001 0.000 0.268 140 T C 1.986 176.522 174.700 -0.273 0.000 1.044 140 T CA 1.377 63.309 62.100 -0.279 0.000 1.139 140 T CB -0.238 68.500 68.868 -0.216 0.000 0.867 140 T HN 0.179 nan 8.240 nan 0.000 0.454 141 A N 1.448 124.235 122.820 -0.056 0.000 1.902 141 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 141 A C 2.080 179.681 177.584 0.028 0.000 1.181 141 A CA 2.123 54.197 52.037 0.061 0.000 0.623 141 A CB -0.823 18.213 19.000 0.061 0.000 0.818 141 A HN 0.528 nan 8.150 nan 0.000 0.443 142 D N -0.448 119.936 120.400 -0.027 0.000 2.144 142 D HA -0.094 4.545 4.640 -0.001 0.000 0.200 142 D C 1.718 177.996 176.300 -0.037 0.000 0.978 142 D CA 1.203 55.190 54.000 -0.021 0.000 0.833 142 D CB -0.186 40.599 40.800 -0.026 0.000 0.961 142 D HN 0.481 nan 8.370 nan 0.000 0.470 143 I N -0.277 120.224 120.570 -0.115 0.000 2.208 143 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 143 I C 1.628 177.692 176.117 -0.089 0.000 1.097 143 I CA 0.689 61.904 61.300 -0.143 0.000 1.363 143 I CB -0.241 37.589 38.000 -0.283 0.000 1.051 143 I HN 0.057 nan 8.210 nan 0.000 0.413 144 F N 0.762 120.688 119.950 -0.040 0.000 2.234 144 F HA -0.157 4.369 4.527 -0.002 0.000 0.299 144 F C 2.698 178.443 175.800 -0.091 0.000 1.087 144 F CA 1.211 59.168 58.000 -0.071 0.000 1.340 144 F CB -1.633 37.335 39.000 -0.052 0.000 1.031 144 F HN 0.020 nan 8.300 nan 0.000 0.500 145 T N -0.026 114.593 114.554 0.108 0.000 2.746 145 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 145 T C 2.350 177.043 174.700 -0.012 0.000 1.039 145 T CA 1.408 63.529 62.100 0.035 0.000 1.142 145 T CB -0.652 68.232 68.868 0.027 0.000 0.866 145 T HN 0.267 nan 8.240 nan 0.000 0.444 146 A N 1.470 124.282 122.820 -0.012 0.000 1.902 146 A HA 0.163 4.482 4.320 -0.001 0.000 0.217 146 A C 2.650 180.104 177.584 -0.216 0.000 1.181 146 A CA 1.829 53.861 52.037 -0.010 0.000 0.623 146 A CB -1.116 17.944 19.000 0.100 0.000 0.818 146 A HN 0.506 nan 8.150 nan 0.000 0.443 147 A N -0.945 121.613 122.820 -0.436 0.000 1.933 147 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 147 A C 2.479 179.833 177.584 -0.384 0.000 1.175 147 A CA 2.135 53.663 52.037 -0.849 0.000 0.628 147 A CB -0.884 17.844 19.000 -0.453 0.000 0.814 147 A HN 0.556 nan 8.150 nan 0.000 0.444 148 S N -0.734 114.858 115.700 -0.180 0.000 2.368 148 S HA -0.152 4.317 4.470 -0.001 0.000 0.224 148 S C 2.183 176.727 174.600 -0.092 0.000 1.029 148 S CA 1.291 59.425 58.200 -0.111 0.000 0.988 148 S CB -0.324 62.840 63.200 -0.060 0.000 0.838 148 S HN 0.611 nan 8.310 nan 0.000 0.462 149 R N 0.456 120.909 120.500 -0.079 0.000 2.081 149 R HA -0.041 4.298 4.340 -0.001 0.000 0.235 149 R C 2.779 179.048 176.300 -0.052 0.000 1.131 149 R CA 1.525 57.597 56.100 -0.047 0.000 0.960 149 R CB -0.682 29.605 30.300 -0.021 0.000 0.856 149 R HN 0.427 nan 8.270 nan 0.000 0.436 150 S N 0.765 116.423 115.700 -0.070 0.000 2.356 150 S HA -0.075 4.394 4.470 -0.001 0.000 0.223 150 S C 1.949 176.487 174.600 -0.105 0.000 1.032 150 S CA 0.990 59.160 58.200 -0.049 0.000 1.005 150 S CB -0.102 63.135 63.200 0.063 0.000 0.867 150 S HN 0.191 nan 8.310 nan 0.000 0.449 151 L N 1.004 122.161 121.223 -0.111 0.000 2.046 151 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 151 L C 2.294 179.138 176.870 -0.043 0.000 1.077 151 L CA 1.514 56.306 54.840 -0.081 0.000 0.747 151 L CB -0.556 41.442 42.059 -0.102 0.000 0.896 151 L HN 0.243 nan 8.230 nan 0.000 0.432 152 D N -0.320 120.058 120.400 -0.037 0.000 2.178 152 D HA -0.183 4.456 4.640 -0.001 0.000 0.202 152 D C 2.119 178.450 176.300 0.051 0.000 0.974 152 D CA 0.977 54.982 54.000 0.007 0.000 0.841 152 D CB 0.023 40.820 40.800 -0.005 0.000 0.953 152 D HN 0.192 nan 8.370 nan 0.000 0.478 153 K N 0.358 120.757 120.400 -0.001 0.000 2.062 153 K HA -0.022 4.298 4.320 -0.001 0.000 0.205 153 K C 1.974 178.447 176.600 -0.213 0.000 1.051 153 K CA 1.053 57.353 56.287 0.023 0.000 0.941 153 K CB 0.011 32.463 32.500 -0.080 0.000 0.719 153 K HN 0.022 nan 8.250 nan 0.000 0.440 154 A N 1.421 124.002 122.820 -0.398 0.000 1.902 154 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 154 A C 2.038 179.387 177.584 -0.391 0.000 1.181 154 A CA 1.276 52.842 52.037 -0.784 0.000 0.623 154 A CB -0.622 17.644 19.000 -1.223 0.000 0.818 154 A HN 0.387 nan 8.150 nan 0.000 0.443 155 L N -1.218 119.929 121.223 -0.127 0.000 2.042 155 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 155 L C 2.197 179.162 176.870 0.158 0.000 1.076 155 L CA 2.457 57.316 54.840 0.031 0.000 0.749 155 L CB -0.798 41.321 42.059 0.100 0.000 0.893 155 L HN 0.685 nan 8.230 nan 0.000 0.432 156 W N -0.187 121.139 121.300 0.044 0.000 2.333 156 W HA -0.260 4.400 4.660 -0.001 0.000 0.316 156 W C 2.208 178.905 176.519 0.296 0.000 1.215 156 W CA 1.538 58.965 57.345 0.138 0.000 1.278 156 W CB -0.979 28.557 29.460 0.126 0.000 1.154 156 W HN 0.173 nan 8.180 nan 0.000 0.486 157 F N 0.727 120.487 119.950 -0.317 0.000 2.120 157 F HA -0.236 4.290 4.527 -0.002 0.000 0.300 157 F C 2.392 178.196 175.800 0.007 0.000 1.095 157 F CA 1.713 59.502 58.000 -0.351 0.000 1.249 157 F CB -1.412 37.573 39.000 -0.026 0.000 0.995 157 F HN -0.060 nan 8.300 nan 0.000 0.480 158 L N -0.656 120.721 121.223 0.258 0.000 2.023 158 L HA -0.179 4.160 4.340 -0.001 0.000 0.205 158 L C 2.329 179.306 176.870 0.178 0.000 1.073 158 L CA 1.414 56.359 54.840 0.174 0.000 0.745 158 L CB -0.701 41.383 42.059 0.041 0.000 0.900 158 L HN 0.075 nan 8.230 nan 0.000 0.435 159 E N 0.201 120.497 120.200 0.160 0.000 2.106 159 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 159 E C 2.278 178.972 176.600 0.157 0.000 0.984 159 E CA 0.987 57.481 56.400 0.157 0.000 0.806 159 E CB -0.176 29.630 29.700 0.178 0.000 0.750 159 E HN 0.476 nan 8.360 nan 0.000 0.458 160 A N 1.023 123.928 122.820 0.141 0.000 1.986 160 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 160 A C 1.586 179.144 177.584 -0.043 0.000 1.171 160 A CA 1.766 53.834 52.037 0.052 0.000 0.640 160 A CB -0.805 18.128 19.000 -0.112 0.000 0.811 160 A HN 0.277 nan 8.150 nan 0.000 0.451 161 H N -1.112 117.946 119.070 -0.021 0.000 2.456 161 H HA -0.009 4.546 4.556 -0.002 0.000 0.296 161 H C 1.882 177.227 175.328 0.029 0.000 1.079 161 H CA 1.867 57.906 56.048 -0.015 0.000 1.322 161 H CB 0.120 29.864 29.762 -0.029 0.000 1.388 161 H HN 0.488 nan 8.280 nan 0.000 0.538 162 V N -3.068 116.936 119.914 0.150 0.000 3.605 162 V HA 0.097 4.217 4.120 -0.001 0.000 0.284 162 V C 1.404 177.560 176.094 0.104 0.000 1.386 162 V CA 0.137 62.516 62.300 0.131 0.000 1.053 162 V CB 0.478 32.372 31.823 0.118 0.000 0.857 162 V HN 0.168 nan 8.190 nan 0.000 0.436 163 Q N 0.936 120.792 119.800 0.093 0.000 2.369 163 Q HA 0.122 4.461 4.340 -0.001 0.000 0.206 163 Q C 0.265 176.304 176.000 0.065 0.000 0.963 163 Q CA 0.979 56.831 55.803 0.082 0.000 0.894 163 Q CB 0.250 29.045 28.738 0.095 0.000 0.965 163 Q HN 0.698 nan 8.270 nan 0.000 0.475 164 E N -1.360 118.875 120.200 0.057 0.000 2.416 164 E HA 0.168 4.517 4.350 -0.001 0.000 0.273 164 E C -0.268 176.361 176.600 0.048 0.000 0.935 164 E CA -0.093 56.334 56.400 0.044 0.000 0.784 164 E CB 1.828 31.547 29.700 0.031 0.000 1.301 164 E HN -0.007 nan 8.360 nan 0.000 0.454 165 S N -0.242 115.482 115.700 0.040 0.000 2.539 165 S HA 0.093 4.562 4.470 -0.001 0.000 0.221 165 S C 0.521 175.140 174.600 0.031 0.000 0.987 165 S CA -0.231 57.994 58.200 0.042 0.000 0.929 165 S CB -0.103 63.117 63.200 0.034 0.000 0.832 165 S HN 0.532 nan 8.310 nan 0.000 0.492 166 N N 0.000 118.714 118.700 0.023 0.000 1.763 166 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 166 N CA 0.000 53.059 53.050 0.015 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