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 3pia_1_D DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.280 176.300 -0.033 0.000 1.140 2 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 2 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 3 L N 0.887 122.085 121.223 -0.042 0.000 2.333 3 L HA 0.644 4.981 4.340 -0.005 0.000 0.269 3 L C -0.048 176.797 176.870 -0.041 0.000 1.010 3 L CA -0.881 53.928 54.840 -0.051 0.000 0.818 3 L CB 1.799 43.812 42.059 -0.077 0.000 1.306 3 L HN 0.715 nan 8.230 nan 0.000 0.430 4 T N -0.259 114.272 114.554 -0.038 0.000 2.855 4 T HA 0.154 4.501 4.350 -0.005 0.000 0.314 4 T C 1.260 175.941 174.700 -0.032 0.000 1.077 4 T CA 0.274 62.355 62.100 -0.031 0.000 1.095 4 T CB 1.194 70.046 68.868 -0.026 0.000 0.987 4 T HN 0.703 nan 8.240 nan 0.000 0.546 5 A N 2.173 124.978 122.820 -0.024 0.000 1.940 5 A HA -0.065 4.252 4.320 -0.005 0.000 0.219 5 A C 2.192 179.764 177.584 -0.020 0.000 1.176 5 A CA 2.085 54.109 52.037 -0.022 0.000 0.631 5 A CB -0.988 18.003 19.000 -0.015 0.000 0.814 5 A HN 0.979 nan 8.150 nan 0.000 0.446 6 E N -0.231 119.959 120.200 -0.018 0.000 2.106 6 E HA -0.141 4.206 4.350 -0.005 0.000 0.192 6 E C 1.953 178.540 176.600 -0.022 0.000 0.984 6 E CA 1.333 57.725 56.400 -0.014 0.000 0.806 6 E CB -0.148 29.545 29.700 -0.012 0.000 0.750 6 E HN 0.763 nan 8.360 nan 0.000 0.458 7 E N 0.700 120.878 120.200 -0.036 0.000 2.031 7 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 7 E C 1.841 178.398 176.600 -0.071 0.000 0.994 7 E CA 1.014 57.379 56.400 -0.058 0.000 0.800 7 E CB 0.072 29.730 29.700 -0.071 0.000 0.752 7 E HN 0.117 nan 8.360 nan 0.000 0.447 8 K N 0.351 120.712 120.400 -0.064 0.000 2.103 8 K HA -0.137 4.180 4.320 -0.005 0.000 0.207 8 K C 2.185 178.765 176.600 -0.033 0.000 1.048 8 K CA 1.066 57.312 56.287 -0.068 0.000 0.930 8 K CB -0.169 32.297 32.500 -0.057 0.000 0.716 8 K HN 0.071 nan 8.250 nan 0.000 0.444 9 A N 1.857 124.670 122.820 -0.013 0.000 1.877 9 A HA -0.082 4.235 4.320 -0.005 0.000 0.216 9 A C 2.474 180.085 177.584 0.045 0.000 1.186 9 A CA 1.847 53.893 52.037 0.016 0.000 0.620 9 A CB -0.642 18.366 19.000 0.013 0.000 0.822 9 A HN 0.322 nan 8.150 nan 0.000 0.443 10 A N -0.853 121.987 122.820 0.034 0.000 1.902 10 A HA 0.031 4.348 4.320 -0.005 0.000 0.217 10 A C 2.267 179.930 177.584 0.132 0.000 1.181 10 A CA 1.731 53.809 52.037 0.070 0.000 0.623 10 A CB -0.872 18.145 19.000 0.028 0.000 0.818 10 A HN 0.360 nan 8.150 nan 0.000 0.443 11 V N -0.377 119.563 119.914 0.044 0.000 2.307 11 V HA -0.205 3.912 4.120 -0.005 0.000 0.245 11 V C 2.792 179.017 176.094 0.220 0.000 1.045 11 V CA 2.522 64.829 62.300 0.011 0.000 1.024 11 V CB -0.961 30.668 31.823 -0.323 0.000 0.651 11 V HN 0.626 nan 8.190 nan 0.000 0.449 12 T N 0.436 115.068 114.554 0.130 0.000 2.684 12 T HA -0.217 4.130 4.350 -0.005 0.000 0.267 12 T C 1.980 176.833 174.700 0.256 0.000 1.036 12 T CA 1.752 63.965 62.100 0.189 0.000 1.148 12 T CB -0.472 68.453 68.868 0.095 0.000 0.863 12 T HN 0.571 nan 8.240 nan 0.000 0.436 13 A N 0.673 123.617 122.820 0.207 0.000 1.930 13 A HA 0.021 4.338 4.320 -0.005 0.000 0.217 13 A C 2.008 179.726 177.584 0.223 0.000 1.175 13 A CA 1.154 53.300 52.037 0.181 0.000 0.627 13 A CB -0.877 18.209 19.000 0.142 0.000 0.815 13 A HN 0.488 nan 8.150 nan 0.000 0.443 14 F N -0.860 119.201 119.950 0.184 0.000 2.146 14 F HA -0.149 4.371 4.527 -0.010 0.000 0.298 14 F C 2.159 178.045 175.800 0.144 0.000 1.096 14 F CA 1.564 59.657 58.000 0.155 0.000 1.275 14 F CB -0.337 38.828 39.000 0.275 0.000 1.008 14 F HN 0.527 nan 8.300 nan 0.000 0.480 15 W N 1.387 122.809 121.300 0.203 0.000 2.374 15 W HA -0.135 4.520 4.660 -0.009 0.000 0.288 15 W C 2.119 178.602 176.519 -0.061 0.000 1.218 15 W CA 1.374 58.773 57.345 0.089 0.000 1.245 15 W CB -0.764 28.851 29.460 0.259 0.000 1.126 15 W HN 0.189 nan 8.180 nan 0.000 0.545 16 G N 0.658 109.482 108.800 0.039 0.000 2.498 16 G HA2 -0.267 3.691 3.960 -0.005 0.000 0.219 16 G HA3 -0.267 3.691 3.960 -0.005 0.000 0.219 16 G C 1.516 176.308 174.900 -0.179 0.000 1.119 16 G CA 0.554 45.621 45.100 -0.055 0.000 0.766 16 G HN 0.244 nan 8.290 nan 0.000 0.552 17 K N -0.139 120.081 120.400 -0.300 0.000 2.366 17 K HA 0.100 4.418 4.320 -0.005 0.000 0.198 17 K C 0.389 176.856 176.600 -0.222 0.000 1.044 17 K CA -0.102 56.031 56.287 -0.258 0.000 0.973 17 K CB 0.343 32.646 32.500 -0.328 0.000 0.767 17 K HN 0.158 nan 8.250 nan 0.000 0.475 18 V N 3.209 122.823 119.914 -0.500 0.000 2.470 18 V HA 0.002 4.119 4.120 -0.005 0.000 0.276 18 V C 0.174 176.060 176.094 -0.348 0.000 1.040 18 V CA -0.059 61.943 62.300 -0.497 0.000 1.008 18 V CB 0.615 31.742 31.823 -1.160 0.000 0.990 18 V HN 0.145 nan 8.190 nan 0.000 0.477 19 K N 4.378 124.657 120.400 -0.202 0.000 2.228 19 K HA 0.183 4.500 4.320 -0.005 0.000 0.284 19 K C 0.855 177.353 176.600 -0.169 0.000 1.088 19 K CA -0.297 55.888 56.287 -0.170 0.000 0.941 19 K CB 0.944 33.361 32.500 -0.139 0.000 1.158 19 K HN 0.490 nan 8.250 nan 0.000 0.438 20 V N 2.762 122.578 119.914 -0.164 0.000 2.490 20 V HA -0.286 3.831 4.120 -0.005 0.000 0.250 20 V C 2.147 178.210 176.094 -0.052 0.000 1.061 20 V CA 2.191 64.424 62.300 -0.112 0.000 1.064 20 V CB -0.520 31.273 31.823 -0.050 0.000 0.670 20 V HN 0.863 nan 8.190 nan 0.000 0.461 21 D N 0.519 120.889 120.400 -0.050 0.000 2.092 21 D HA -0.267 4.370 4.640 -0.005 0.000 0.193 21 D C 1.822 178.096 176.300 -0.043 0.000 0.994 21 D CA 1.900 55.879 54.000 -0.036 0.000 0.828 21 D CB -0.520 40.259 40.800 -0.036 0.000 0.963 21 D HN 0.560 nan 8.370 nan 0.000 0.450 22 E N 0.063 120.224 120.200 -0.066 0.000 2.072 22 E HA -0.072 4.275 4.350 -0.005 0.000 0.191 22 E C 2.457 179.017 176.600 -0.066 0.000 0.985 22 E CA 0.780 57.139 56.400 -0.070 0.000 0.801 22 E CB 0.145 29.789 29.700 -0.093 0.000 0.750 22 E HN 0.162 nan 8.360 nan 0.000 0.452 23 V N 0.548 120.416 119.914 -0.078 0.000 2.488 23 V HA -0.087 4.030 4.120 -0.005 0.000 0.246 23 V C 2.234 178.302 176.094 -0.043 0.000 1.046 23 V CA 1.770 64.024 62.300 -0.076 0.000 1.053 23 V CB -0.445 31.306 31.823 -0.119 0.000 0.679 23 V HN 0.370 nan 8.190 nan 0.000 0.458 24 G N 0.166 108.955 108.800 -0.019 0.000 2.404 24 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.215 24 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.215 24 G C 1.663 176.574 174.900 0.018 0.000 1.174 24 G CA 0.893 46.006 45.100 0.021 0.000 0.780 24 G HN 0.548 nan 8.290 nan 0.000 0.537 25 G N 0.493 109.295 108.800 0.004 0.000 2.476 25 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.218 25 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.218 25 G C 1.546 176.442 174.900 -0.006 0.000 1.164 25 G CA 1.297 46.399 45.100 0.003 0.000 0.768 25 G HN 0.523 nan 8.290 nan 0.000 0.560 26 E N 0.325 120.512 120.200 -0.021 0.000 2.058 26 E HA -0.100 4.247 4.350 -0.005 0.000 0.194 26 E C 2.814 179.403 176.600 -0.018 0.000 0.997 26 E CA 1.101 57.484 56.400 -0.027 0.000 0.801 26 E CB -0.236 29.440 29.700 -0.041 0.000 0.746 26 E HN 0.372 nan 8.360 nan 0.000 0.450 27 A N 1.210 124.024 122.820 -0.010 0.000 1.873 27 A HA -0.126 4.191 4.320 -0.005 0.000 0.215 27 A C 2.229 179.825 177.584 0.021 0.000 1.186 27 A CA 0.863 52.902 52.037 0.003 0.000 0.616 27 A CB -0.677 18.325 19.000 0.002 0.000 0.823 27 A HN 0.386 nan 8.150 nan 0.000 0.442 28 L N -0.517 120.720 121.223 0.024 0.000 2.046 28 L HA -0.141 4.196 4.340 -0.005 0.000 0.208 28 L C 2.607 179.454 176.870 -0.037 0.000 1.077 28 L CA 1.638 56.481 54.840 0.006 0.000 0.747 28 L CB -0.929 41.139 42.059 0.015 0.000 0.896 28 L HN 0.495 nan 8.230 nan 0.000 0.432 29 G N -0.297 108.487 108.800 -0.026 0.000 2.491 29 G HA2 -0.305 3.653 3.960 -0.005 0.000 0.218 29 G HA3 -0.305 3.653 3.960 -0.005 0.000 0.218 29 G C 1.642 176.519 174.900 -0.039 0.000 1.180 29 G CA 0.684 45.765 45.100 -0.032 0.000 0.774 29 G HN 0.331 nan 8.290 nan 0.000 0.562 30 R N -0.526 119.955 120.500 -0.032 0.000 2.115 30 R HA 0.062 4.399 4.340 -0.005 0.000 0.230 30 R C 2.501 178.775 176.300 -0.043 0.000 1.111 30 R CA 0.812 56.884 56.100 -0.047 0.000 0.976 30 R CB -0.433 29.847 30.300 -0.034 0.000 0.870 30 R HN 0.375 nan 8.270 nan 0.000 0.445 31 L N 1.102 122.334 121.223 0.015 0.000 2.012 31 L HA -0.179 4.158 4.340 -0.005 0.000 0.210 31 L C 1.843 178.711 176.870 -0.002 0.000 1.073 31 L CA 1.775 56.667 54.840 0.086 0.000 0.748 31 L CB -0.252 41.865 42.059 0.097 0.000 0.891 31 L HN 0.137 nan 8.230 nan 0.000 0.431 32 L N -1.826 119.370 121.223 -0.045 0.000 2.291 32 L HA -0.111 4.226 4.340 -0.005 0.000 0.214 32 L C 2.178 178.995 176.870 -0.088 0.000 1.120 32 L CA 0.319 55.122 54.840 -0.061 0.000 0.799 32 L CB -0.413 41.615 42.059 -0.051 0.000 0.925 32 L HN 0.159 nan 8.230 nan 0.000 0.446 33 V N -1.313 118.538 119.914 -0.105 0.000 2.500 33 V HA -0.098 4.019 4.120 -0.005 0.000 0.243 33 V C 2.208 178.182 176.094 -0.200 0.000 1.039 33 V CA 0.827 63.058 62.300 -0.115 0.000 1.053 33 V CB 0.614 32.384 31.823 -0.089 0.000 0.695 33 V HN 0.124 nan 8.190 nan 0.000 0.463 34 V N -1.305 118.419 119.914 -0.317 0.000 2.488 34 V HA -0.069 4.048 4.120 -0.005 0.000 0.246 34 V C 0.719 176.308 176.094 -0.841 0.000 1.046 34 V CA 1.214 63.155 62.300 -0.597 0.000 1.053 34 V CB -0.454 30.895 31.823 -0.790 0.000 0.679 34 V HN 0.598 nan 8.190 nan 0.000 0.458 35 Y N 0.002 120.083 120.300 -0.365 0.000 2.836 35 Y HA 0.397 4.952 4.550 0.008 0.000 0.359 35 Y C -1.866 173.481 175.900 -0.922 0.000 1.060 35 Y CA -3.113 54.443 58.100 -0.906 0.000 1.161 35 Y CB 0.237 38.084 38.460 -1.021 0.000 1.225 35 Y HN 0.209 nan 8.280 nan 0.000 0.621 36 P HA -0.159 nan 4.420 nan 0.000 0.222 36 P C 1.241 178.529 177.300 -0.021 0.000 1.147 36 P CA 1.283 64.313 63.100 -0.116 0.000 0.790 36 P CB -0.087 31.620 31.700 0.011 0.000 0.780 37 W N 0.654 122.031 121.300 0.129 0.000 2.465 37 W HA -0.090 4.570 4.660 0.001 0.000 0.268 37 W C 1.498 178.103 176.519 0.143 0.000 1.242 37 W CA 1.530 58.932 57.345 0.095 0.000 1.248 37 W CB -2.469 27.039 29.460 0.081 0.000 1.118 37 W HN -0.066 nan 8.180 nan 0.000 0.587 38 T N -1.451 112.983 114.554 -0.201 0.000 2.929 38 T HA -0.215 4.132 4.350 -0.005 0.000 0.271 38 T C 1.530 176.441 174.700 0.352 0.000 1.085 38 T CA 1.614 63.829 62.100 0.192 0.000 1.125 38 T CB -0.625 68.287 68.868 0.073 0.000 0.874 38 T HN 0.474 nan 8.240 nan 0.000 0.494 39 Q N 0.577 120.483 119.800 0.177 0.000 2.234 39 Q HA -0.064 4.273 4.340 -0.005 0.000 0.206 39 Q C 2.480 178.545 176.000 0.108 0.000 0.980 39 Q CA 1.141 57.050 55.803 0.176 0.000 0.869 39 Q CB -0.294 28.497 28.738 0.088 0.000 0.912 39 Q HN 0.572 nan 8.270 nan 0.000 0.436 40 R N 0.354 120.853 120.500 -0.002 0.000 2.117 40 R HA -0.169 4.168 4.340 -0.005 0.000 0.243 40 R C 1.456 177.580 176.300 -0.294 0.000 1.143 40 R CA 1.461 57.449 56.100 -0.185 0.000 0.968 40 R CB -0.147 29.954 30.300 -0.333 0.000 0.863 40 R HN 0.230 nan 8.270 nan 0.000 0.444 41 F N -1.152 118.701 119.950 -0.162 0.000 2.699 41 F HA -0.003 4.520 4.527 -0.007 0.000 0.298 41 F C 0.583 175.837 175.800 -0.911 0.000 1.154 41 F CA 0.464 58.165 58.000 -0.499 0.000 1.457 41 F CB 0.297 38.923 39.000 -0.624 0.000 1.106 41 F HN -0.030 nan 8.300 nan 0.000 0.585 42 F N -0.362 119.484 119.950 -0.173 0.000 2.814 42 F HA 0.158 4.684 4.527 -0.001 0.000 0.326 42 F C 1.679 177.294 175.800 -0.308 0.000 1.159 42 F CA -0.794 56.884 58.000 -0.536 0.000 1.234 42 F CB -0.602 37.953 39.000 -0.742 0.000 1.016 42 F HN 0.010 nan 8.300 nan 0.000 0.510 43 E N -0.228 119.935 120.200 -0.060 0.000 2.204 43 E HA -0.172 4.175 4.350 -0.005 0.000 0.194 43 E C 1.796 178.448 176.600 0.086 0.000 0.989 43 E CA 1.535 57.947 56.400 0.020 0.000 0.824 43 E CB -0.285 29.407 29.700 -0.014 0.000 0.756 43 E HN 0.365 nan 8.360 nan 0.000 0.477 44 S N -0.192 115.577 115.700 0.115 0.000 2.607 44 S HA -0.013 4.454 4.470 -0.005 0.000 0.224 44 S C 1.356 176.167 174.600 0.353 0.000 0.969 44 S CA -0.141 58.176 58.200 0.195 0.000 0.927 44 S CB -0.408 62.903 63.200 0.185 0.000 0.772 44 S HN 0.149 nan 8.310 nan 0.000 0.533 45 F N 2.858 122.866 119.950 0.096 0.000 2.604 45 F HA 0.354 4.876 4.527 -0.007 0.000 0.298 45 F C 1.904 177.740 175.800 0.060 0.000 1.131 45 F CA -0.111 57.943 58.000 0.089 0.000 1.457 45 F CB -0.859 38.211 39.000 0.116 0.000 1.095 45 F HN 0.546 nan 8.300 nan 0.000 0.574 46 G N -0.320 108.614 108.800 0.224 0.000 2.378 46 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.198 46 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.198 46 G C -1.210 173.757 174.900 0.110 0.000 1.223 46 G CA -0.524 44.652 45.100 0.126 0.000 1.088 46 G HN 0.100 nan 8.290 nan 0.000 0.530 47 D N 0.615 121.061 120.400 0.077 0.000 2.383 47 D HA 0.491 5.128 4.640 -0.005 0.000 0.252 47 D C 1.045 177.385 176.300 0.065 0.000 1.166 47 D CA 0.044 54.080 54.000 0.061 0.000 0.879 47 D CB 0.440 41.264 40.800 0.041 0.000 1.164 47 D HN 0.500 nan 8.370 nan 0.000 0.462 48 L N 3.019 124.279 121.223 0.061 0.000 3.288 48 L HA 0.135 4.473 4.340 -0.005 0.000 0.293 48 L C 1.410 178.301 176.870 0.035 0.000 1.294 48 L CA -0.222 54.650 54.840 0.053 0.000 1.006 48 L CB 0.285 42.385 42.059 0.068 0.000 1.407 48 L HN 0.345 nan 8.230 nan 0.000 0.592 49 S N -2.197 113.521 115.700 0.029 0.000 2.501 49 S HA 0.060 4.527 4.470 -0.005 0.000 0.220 49 S C 0.981 175.590 174.600 0.015 0.000 0.997 49 S CA 0.339 58.553 58.200 0.023 0.000 0.919 49 S CB -0.169 63.044 63.200 0.022 0.000 0.778 49 S HN 0.451 nan 8.310 nan 0.000 0.523 50 T N -2.561 112.000 114.554 0.011 0.000 2.930 50 T HA 0.833 5.180 4.350 -0.005 0.000 0.290 50 T C 1.130 175.828 174.700 -0.002 0.000 1.052 50 T CA -0.382 61.720 62.100 0.003 0.000 1.017 50 T CB 1.523 70.393 68.868 0.003 0.000 1.137 50 T HN 0.082 nan 8.240 nan 0.000 0.511 51 A N 1.078 123.891 122.820 -0.010 0.000 1.877 51 A HA -0.070 4.247 4.320 -0.005 0.000 0.216 51 A C 1.905 179.481 177.584 -0.013 0.000 1.186 51 A CA 1.862 53.888 52.037 -0.018 0.000 0.620 51 A CB -1.100 17.885 19.000 -0.025 0.000 0.822 51 A HN 0.904 nan 8.150 nan 0.000 0.443 52 D N 0.224 120.619 120.400 -0.010 0.000 2.097 52 D HA -0.085 4.552 4.640 -0.005 0.000 0.195 52 D C 2.264 178.563 176.300 -0.003 0.000 0.989 52 D CA 1.569 55.564 54.000 -0.008 0.000 0.827 52 D CB -0.669 40.127 40.800 -0.008 0.000 0.966 52 D HN 0.422 nan 8.370 nan 0.000 0.456 53 A N 0.901 123.723 122.820 0.003 0.000 1.903 53 A HA -0.211 4.106 4.320 -0.005 0.000 0.219 53 A C 2.585 180.178 177.584 0.016 0.000 1.191 53 A CA 1.846 53.890 52.037 0.011 0.000 0.638 53 A CB -0.918 18.092 19.000 0.017 0.000 0.823 53 A HN 0.176 nan 8.150 nan 0.000 0.451 54 V N -0.261 119.661 119.914 0.012 0.000 2.358 54 V HA -0.253 3.865 4.120 -0.005 0.000 0.246 54 V C 2.607 178.706 176.094 0.008 0.000 1.047 54 V CA 1.966 64.276 62.300 0.015 0.000 1.035 54 V CB -0.614 31.209 31.823 -0.001 0.000 0.658 54 V HN 0.525 nan 8.190 nan 0.000 0.452 55 M N -0.138 119.459 119.600 -0.004 0.000 2.349 55 M HA 0.026 4.503 4.480 -0.005 0.000 0.266 55 M C 1.676 177.972 176.300 -0.008 0.000 1.076 55 M CA 1.083 56.377 55.300 -0.010 0.000 1.126 55 M CB -1.316 31.273 32.600 -0.018 0.000 1.392 55 M HN 0.340 nan 8.290 nan 0.000 0.440 56 N N 1.060 119.757 118.700 -0.005 0.000 2.494 56 N HA -0.031 4.706 4.740 -0.005 0.000 0.182 56 N C 0.503 176.011 175.510 -0.003 0.000 1.076 56 N CA 0.152 53.198 53.050 -0.006 0.000 0.908 56 N CB -0.297 38.187 38.487 -0.005 0.000 0.967 56 N HN 0.349 nan 8.380 nan 0.000 0.449 57 N N 1.984 120.689 118.700 0.007 0.000 2.452 57 N HA 0.020 4.757 4.740 -0.005 0.000 0.266 57 N C -1.814 173.688 175.510 -0.014 0.000 1.209 57 N CA -1.152 51.904 53.050 0.011 0.000 0.929 57 N CB 1.542 40.059 38.487 0.049 0.000 1.063 57 N HN -0.027 nan 8.380 nan 0.000 0.472 58 P HA -0.074 nan 4.420 nan 0.000 0.217 58 P C 0.809 178.045 177.300 -0.107 0.000 1.150 58 P CA 1.471 64.536 63.100 -0.058 0.000 0.832 58 P CB 0.366 32.031 31.700 -0.059 0.000 0.787 59 K N -0.710 119.563 120.400 -0.212 0.000 2.097 59 K HA -0.051 4.266 4.320 -0.005 0.000 0.205 59 K C 1.949 178.375 176.600 -0.290 0.000 1.050 59 K CA 0.899 56.901 56.287 -0.476 0.000 0.938 59 K CB -0.730 31.114 32.500 -1.092 0.000 0.718 59 K HN -0.038 nan 8.250 nan 0.000 0.442 60 V N 1.655 121.553 119.914 -0.026 0.000 2.261 60 V HA -0.298 3.819 4.120 -0.005 0.000 0.246 60 V C 1.958 178.101 176.094 0.082 0.000 1.047 60 V CA 1.822 64.209 62.300 0.145 0.000 1.015 60 V CB -0.336 31.544 31.823 0.095 0.000 0.642 60 V HN 0.251 nan 8.190 nan 0.000 0.446 61 K N 0.392 120.807 120.400 0.025 0.000 2.032 61 K HA -0.163 4.154 4.320 -0.005 0.000 0.209 61 K C 2.246 178.863 176.600 0.028 0.000 1.048 61 K CA 1.732 58.029 56.287 0.017 0.000 0.927 61 K CB -0.640 31.857 32.500 -0.006 0.000 0.712 61 K HN 0.484 nan 8.250 nan 0.000 0.441 62 A N 0.218 123.047 122.820 0.015 0.000 1.902 62 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 62 A C 2.021 179.654 177.584 0.082 0.000 1.181 62 A CA 1.907 53.959 52.037 0.025 0.000 0.623 62 A CB -0.738 18.258 19.000 -0.007 0.000 0.818 62 A HN 0.434 nan 8.150 nan 0.000 0.443 63 H N -0.615 118.493 119.070 0.063 0.000 2.395 63 H HA 0.046 4.598 4.556 -0.007 0.000 0.299 63 H C 2.159 177.572 175.328 0.142 0.000 1.070 63 H CA 1.590 57.735 56.048 0.163 0.000 1.356 63 H CB -0.381 29.584 29.762 0.338 0.000 1.401 63 H HN 0.366 nan 8.280 nan 0.000 0.524 64 G N 0.810 109.690 108.800 0.134 0.000 2.442 64 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.219 64 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.219 64 G C 1.754 176.680 174.900 0.044 0.000 1.141 64 G CA 0.656 45.804 45.100 0.079 0.000 0.763 64 G HN 0.271 nan 8.290 nan 0.000 0.554 65 K N 0.971 121.388 120.400 0.029 0.000 2.057 65 K HA -0.066 4.251 4.320 -0.005 0.000 0.207 65 K C 2.470 179.088 176.600 0.030 0.000 1.049 65 K CA 1.099 57.403 56.287 0.028 0.000 0.931 65 K CB -0.256 32.255 32.500 0.017 0.000 0.714 65 K HN 0.256 nan 8.250 nan 0.000 0.440 66 K N 0.441 120.827 120.400 -0.024 0.000 2.097 66 K HA -0.082 4.235 4.320 -0.005 0.000 0.206 66 K C 2.171 178.771 176.600 -0.000 0.000 1.049 66 K CA 1.089 57.354 56.287 -0.037 0.000 0.933 66 K CB -0.220 32.202 32.500 -0.130 0.000 0.717 66 K HN -0.031 nan 8.250 nan 0.000 0.442 67 V N 2.226 122.124 119.914 -0.027 0.000 2.287 67 V HA -0.241 3.876 4.120 -0.005 0.000 0.248 67 V C 2.388 178.665 176.094 0.305 0.000 1.053 67 V CA 1.456 63.840 62.300 0.140 0.000 1.027 67 V CB -0.408 31.526 31.823 0.185 0.000 0.646 67 V HN 0.278 nan 8.190 nan 0.000 0.447 68 L N -0.144 121.241 121.223 0.269 0.000 2.093 68 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 68 L C 2.329 179.431 176.870 0.388 0.000 1.085 68 L CA 1.949 57.007 54.840 0.363 0.000 0.755 68 L CB -1.383 40.812 42.059 0.226 0.000 0.904 68 L HN 0.405 nan 8.230 nan 0.000 0.435 69 D N -1.082 119.466 120.400 0.245 0.000 2.182 69 D HA -0.164 4.473 4.640 -0.005 0.000 0.201 69 D C 2.360 178.790 176.300 0.216 0.000 0.986 69 D CA 1.298 55.423 54.000 0.209 0.000 0.847 69 D CB 0.174 41.047 40.800 0.121 0.000 0.942 69 D HN 0.169 nan 8.370 nan 0.000 0.467 70 S N -0.960 114.872 115.700 0.220 0.000 2.371 70 S HA -0.102 4.365 4.470 -0.005 0.000 0.224 70 S C 1.859 176.610 174.600 0.252 0.000 1.029 70 S CA 0.432 58.739 58.200 0.178 0.000 0.978 70 S CB -0.319 62.995 63.200 0.191 0.000 0.833 70 S HN 0.083 nan 8.310 nan 0.000 0.466 71 F N 2.014 122.116 119.950 0.254 0.000 2.102 71 F HA -0.029 4.500 4.527 0.002 0.000 0.298 71 F C 2.880 178.749 175.800 0.115 0.000 1.105 71 F CA 1.586 59.715 58.000 0.215 0.000 1.239 71 F CB -0.753 38.359 39.000 0.186 0.000 0.991 71 F HN 0.167 nan 8.300 nan 0.000 0.474 72 S N -0.175 115.802 115.700 0.461 0.000 2.387 72 S HA -0.278 4.189 4.470 -0.005 0.000 0.230 72 S C 1.821 176.540 174.600 0.198 0.000 1.035 72 S CA 1.609 60.046 58.200 0.396 0.000 1.014 72 S CB -0.595 62.911 63.200 0.510 0.000 0.836 72 S HN 0.408 nan 8.310 nan 0.000 0.466 73 N N 1.153 119.954 118.700 0.168 0.000 2.142 73 N HA -0.046 4.691 4.740 -0.005 0.000 0.186 73 N C 1.790 177.366 175.510 0.111 0.000 1.023 73 N CA 1.496 54.608 53.050 0.104 0.000 0.852 73 N CB -0.817 37.670 38.487 -0.000 0.000 0.998 73 N HN 0.333 nan 8.380 nan 0.000 0.424 74 G N 0.456 109.303 108.800 0.080 0.000 2.469 74 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.220 74 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.220 74 G C 1.381 176.335 174.900 0.089 0.000 1.136 74 G CA 0.885 46.085 45.100 0.166 0.000 0.759 74 G HN 0.237 nan 8.290 nan 0.000 0.562 75 M N 0.268 119.855 119.600 -0.022 0.000 2.279 75 M HA 0.010 4.487 4.480 -0.005 0.000 0.264 75 M C 2.124 178.354 176.300 -0.117 0.000 1.062 75 M CA 1.096 56.301 55.300 -0.158 0.000 1.099 75 M CB -0.605 31.757 32.600 -0.396 0.000 1.394 75 M HN 0.223 nan 8.290 nan 0.000 0.426 76 K N -1.033 119.300 120.400 -0.111 0.000 2.426 76 K HA 0.004 4.321 4.320 -0.005 0.000 0.193 76 K C 0.295 176.534 176.600 -0.602 0.000 1.028 76 K CA 0.489 56.586 56.287 -0.316 0.000 1.047 76 K CB 0.271 32.549 32.500 -0.370 0.000 0.821 76 K HN 0.425 nan 8.250 nan 0.000 0.513 77 H N -0.002 119.041 119.070 -0.044 0.000 2.790 77 H HA 0.134 4.687 4.556 -0.005 0.000 0.232 77 H C 0.706 176.019 175.328 -0.024 0.000 1.313 77 H CA -0.121 55.902 56.048 -0.043 0.000 1.011 77 H CB 0.331 30.048 29.762 -0.074 0.000 2.105 77 H HN 0.017 nan 8.280 nan 0.000 0.580 78 L N -0.119 121.115 121.223 0.018 0.000 2.353 78 L HA -0.117 4.220 4.340 -0.005 0.000 0.220 78 L C 1.340 178.220 176.870 0.017 0.000 1.133 78 L CA 1.091 55.936 54.840 0.009 0.000 0.798 78 L CB 0.046 42.080 42.059 -0.043 0.000 0.922 78 L HN 0.165 nan 8.230 nan 0.000 0.445 79 D N -0.941 119.472 120.400 0.021 0.000 2.349 79 D HA -0.051 4.586 4.640 -0.005 0.000 0.215 79 D C 0.359 176.682 176.300 0.039 0.000 1.016 79 D CA 0.732 54.745 54.000 0.022 0.000 0.870 79 D CB 0.357 41.164 40.800 0.012 0.000 0.917 79 D HN 0.187 nan 8.370 nan 0.000 0.524 80 D N 0.055 120.492 120.400 0.061 0.000 2.945 80 D HA 0.147 4.784 4.640 -0.005 0.000 0.369 80 D C 1.449 177.786 176.300 0.061 0.000 1.294 80 D CA -0.146 53.885 54.000 0.052 0.000 0.778 80 D CB 0.011 40.832 40.800 0.035 0.000 1.188 80 D HN -0.090 nan 8.370 nan 0.000 0.479 81 L N 0.035 121.319 121.223 0.102 0.000 2.046 81 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 81 L C 2.105 179.087 176.870 0.188 0.000 1.077 81 L CA 0.866 55.826 54.840 0.200 0.000 0.747 81 L CB -0.204 41.954 42.059 0.166 0.000 0.896 81 L HN 0.040 nan 8.230 nan 0.000 0.432 82 K N 0.606 121.068 120.400 0.103 0.000 2.044 82 K HA -0.149 4.168 4.320 -0.005 0.000 0.210 82 K C 2.021 178.612 176.600 -0.015 0.000 1.049 82 K CA 1.612 57.939 56.287 0.067 0.000 0.927 82 K CB -1.159 31.391 32.500 0.083 0.000 0.713 82 K HN 0.352 nan 8.250 nan 0.000 0.443 83 G N -0.901 107.876 108.800 -0.039 0.000 2.394 83 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.215 83 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.215 83 G C 1.501 176.311 174.900 -0.150 0.000 1.165 83 G CA 1.268 46.310 45.100 -0.095 0.000 0.784 83 G HN 0.313 nan 8.290 nan 0.000 0.535 84 T N 0.902 115.345 114.554 -0.186 0.000 2.759 84 T HA -0.083 4.264 4.350 -0.005 0.000 0.269 84 T C 1.582 175.975 174.700 -0.512 0.000 1.042 84 T CA 0.905 62.758 62.100 -0.412 0.000 1.140 84 T CB -0.269 68.290 68.868 -0.515 0.000 0.864 84 T HN 0.239 nan 8.240 nan 0.000 0.455 85 F N 0.528 120.384 119.950 -0.156 0.000 2.664 85 F HA 0.525 5.050 4.527 -0.004 0.000 0.303 85 F C 2.001 177.712 175.800 -0.148 0.000 1.092 85 F CA -0.687 57.213 58.000 -0.166 0.000 1.305 85 F CB -0.391 38.483 39.000 -0.210 0.000 1.054 85 F HN 0.079 nan 8.300 nan 0.000 0.565 86 A N 0.460 123.254 122.820 -0.043 0.000 1.908 86 A HA -0.127 4.190 4.320 -0.005 0.000 0.218 86 A C 2.492 180.044 177.584 -0.053 0.000 1.181 86 A CA 1.933 53.919 52.037 -0.084 0.000 0.627 86 A CB -1.009 17.909 19.000 -0.137 0.000 0.818 86 A HN 0.315 nan 8.150 nan 0.000 0.445 87 A N -0.321 122.468 122.820 -0.052 0.000 1.877 87 A HA -0.039 4.278 4.320 -0.005 0.000 0.216 87 A C 2.178 179.773 177.584 0.019 0.000 1.186 87 A CA 1.513 53.532 52.037 -0.031 0.000 0.620 87 A CB -0.636 18.336 19.000 -0.047 0.000 0.822 87 A HN 0.471 nan 8.150 nan 0.000 0.443 88 L N -0.626 120.634 121.223 0.061 0.000 2.083 88 L HA -0.160 4.177 4.340 -0.005 0.000 0.209 88 L C 2.918 179.914 176.870 0.211 0.000 1.083 88 L CA 1.379 56.328 54.840 0.181 0.000 0.752 88 L CB -0.455 41.738 42.059 0.223 0.000 0.899 88 L HN 0.524 nan 8.230 nan 0.000 0.433 89 S N -0.126 115.619 115.700 0.075 0.000 2.353 89 S HA -0.295 4.172 4.470 -0.005 0.000 0.222 89 S C 1.989 176.633 174.600 0.074 0.000 1.035 89 S CA 1.978 60.209 58.200 0.051 0.000 1.025 89 S CB -0.169 63.043 63.200 0.020 0.000 0.902 89 S HN 0.482 nan 8.310 nan 0.000 0.440 90 E N -0.089 120.121 120.200 0.017 0.000 2.077 90 E HA -0.179 4.168 4.350 -0.005 0.000 0.193 90 E C 2.171 178.762 176.600 -0.015 0.000 0.989 90 E CA 1.360 57.745 56.400 -0.024 0.000 0.800 90 E CB -0.305 29.373 29.700 -0.036 0.000 0.746 90 E HN 0.508 nan 8.360 nan 0.000 0.452 91 L N 0.713 121.942 121.223 0.011 0.000 1.990 91 L HA -0.226 4.111 4.340 -0.005 0.000 0.213 91 L C 2.024 178.849 176.870 -0.076 0.000 1.072 91 L CA 2.272 57.083 54.840 -0.049 0.000 0.755 91 L CB -0.615 41.401 42.059 -0.070 0.000 0.889 91 L HN 0.195 nan 8.230 nan 0.000 0.432 92 H N -2.080 117.014 119.070 0.041 0.000 2.457 92 H HA -0.124 4.430 4.556 -0.005 0.000 0.294 92 H C 2.284 177.687 175.328 0.125 0.000 1.064 92 H CA 1.478 57.598 56.048 0.121 0.000 1.330 92 H CB -0.467 29.475 29.762 0.299 0.000 1.395 92 H HN 0.568 nan 8.280 nan 0.000 0.541 93 C N -0.066 119.318 119.300 0.140 0.000 2.576 93 C HA -0.048 4.409 4.460 -0.005 0.000 0.281 93 C C 2.536 177.462 174.990 -0.108 0.000 1.292 93 C CA 1.183 60.163 59.018 -0.064 0.000 1.697 93 C CB -0.337 27.098 27.740 -0.509 0.000 2.109 93 C HN 0.595 nan 8.230 nan 0.000 0.497 94 D N -0.244 120.074 120.400 -0.136 0.000 2.162 94 D HA -0.040 4.597 4.640 -0.005 0.000 0.203 94 D C 2.209 178.343 176.300 -0.277 0.000 0.967 94 D CA 1.068 54.984 54.000 -0.139 0.000 0.840 94 D CB 0.127 40.874 40.800 -0.087 0.000 0.972 94 D HN 0.305 nan 8.370 nan 0.000 0.482 95 K N -0.310 119.933 120.400 -0.262 0.000 2.202 95 K HA 0.174 4.491 4.320 -0.005 0.000 0.201 95 K C 1.912 178.280 176.600 -0.386 0.000 1.051 95 K CA 0.452 56.566 56.287 -0.287 0.000 0.977 95 K CB 0.080 32.482 32.500 -0.164 0.000 0.792 95 K HN 0.272 nan 8.250 nan 0.000 0.469 96 L N -0.116 120.926 121.223 -0.302 0.000 2.556 96 L HA 0.157 4.494 4.340 -0.005 0.000 0.226 96 L C -0.280 176.616 176.870 0.043 0.000 1.089 96 L CA -0.063 54.695 54.840 -0.138 0.000 0.864 96 L CB -0.302 41.673 42.059 -0.139 0.000 1.067 96 L HN 0.270 nan 8.230 nan 0.000 0.477 97 H N -0.222 118.935 119.070 0.144 0.000 2.770 97 H HA -0.122 4.431 4.556 -0.005 0.000 0.309 97 H C 0.105 175.587 175.328 0.257 0.000 1.206 97 H CA 0.720 56.884 56.048 0.194 0.000 1.147 97 H CB -1.877 27.993 29.762 0.179 0.000 1.422 97 H HN 0.196 nan 8.280 nan 0.000 0.420 98 V N 0.592 120.604 119.914 0.163 0.000 2.455 98 V HA 0.205 4.322 4.120 -0.005 0.000 0.273 98 V C 0.663 176.699 176.094 -0.097 0.000 1.045 98 V CA -0.340 61.855 62.300 -0.176 0.000 0.976 98 V CB 1.231 32.665 31.823 -0.647 0.000 0.993 98 V HN 0.393 nan 8.190 nan 0.000 0.475 99 D N 8.083 128.456 120.400 -0.046 0.000 2.493 99 D HA 0.181 4.818 4.640 -0.005 0.000 0.240 99 D C -1.336 174.624 176.300 -0.566 0.000 1.142 99 D CA -0.831 53.060 54.000 -0.180 0.000 0.872 99 D CB 1.437 42.198 40.800 -0.065 0.000 1.173 99 D HN 0.495 nan 8.370 nan 0.000 0.467 100 P HA -0.154 nan 4.420 nan 0.000 0.222 100 P C 0.985 177.957 177.300 -0.547 0.000 1.147 100 P CA 0.659 63.190 63.100 -0.947 0.000 0.790 100 P CB 0.262 31.509 31.700 -0.755 0.000 0.780 101 E N 1.066 121.062 120.200 -0.340 0.000 2.147 101 E HA -0.208 4.139 4.350 -0.005 0.000 0.199 101 E C 1.776 178.266 176.600 -0.184 0.000 1.005 101 E CA 1.452 57.741 56.400 -0.186 0.000 0.810 101 E CB -0.908 28.721 29.700 -0.118 0.000 0.736 101 E HN 0.161 nan 8.360 nan 0.000 0.460 102 N N -0.509 118.027 118.700 -0.273 0.000 2.381 102 N HA -0.125 4.612 4.740 -0.005 0.000 0.182 102 N C 1.342 176.775 175.510 -0.129 0.000 1.025 102 N CA 0.848 53.784 53.050 -0.190 0.000 0.888 102 N CB -0.259 38.133 38.487 -0.158 0.000 0.965 102 N HN 0.230 nan 8.380 nan 0.000 0.438 103 F N 1.877 121.777 119.950 -0.084 0.000 2.171 103 F HA -0.031 4.491 4.527 -0.007 0.000 0.300 103 F C 2.197 177.969 175.800 -0.046 0.000 1.090 103 F CA 0.698 58.644 58.000 -0.090 0.000 1.293 103 F CB -0.442 38.470 39.000 -0.146 0.000 1.013 103 F HN -0.006 nan 8.300 nan 0.000 0.486 104 K N 0.127 120.588 120.400 0.101 0.000 2.103 104 K HA -0.035 4.282 4.320 -0.005 0.000 0.204 104 K C 2.119 178.740 176.600 0.035 0.000 1.052 104 K CA 0.951 57.279 56.287 0.067 0.000 0.945 104 K CB -0.445 32.071 32.500 0.026 0.000 0.722 104 K HN 0.266 nan 8.250 nan 0.000 0.443 105 L N 0.887 122.080 121.223 -0.050 0.000 2.017 105 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 105 L C 2.503 179.374 176.870 0.001 0.000 1.073 105 L CA 0.714 55.458 54.840 -0.161 0.000 0.745 105 L CB -0.528 41.223 42.059 -0.514 0.000 0.894 105 L HN 0.158 nan 8.230 nan 0.000 0.432 106 L N 0.503 121.763 121.223 0.062 0.000 2.046 106 L HA -0.072 4.265 4.340 -0.005 0.000 0.208 106 L C 2.365 179.326 176.870 0.151 0.000 1.077 106 L CA 2.124 57.048 54.840 0.140 0.000 0.747 106 L CB -1.204 40.970 42.059 0.192 0.000 0.896 106 L HN 0.139 nan 8.230 nan 0.000 0.432 107 G N -0.576 108.331 108.800 0.178 0.000 2.446 107 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.217 107 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.217 107 G C 1.455 176.426 174.900 0.119 0.000 1.168 107 G CA 0.913 46.124 45.100 0.185 0.000 0.771 107 G HN 0.473 nan 8.290 nan 0.000 0.551 108 N N 0.279 119.048 118.700 0.114 0.000 2.188 108 N HA -0.077 4.660 4.740 -0.005 0.000 0.184 108 N C 2.326 177.904 175.510 0.114 0.000 1.018 108 N CA 0.954 54.073 53.050 0.116 0.000 0.858 108 N CB -0.525 38.033 38.487 0.119 0.000 0.989 108 N HN 0.185 nan 8.380 nan 0.000 0.426 109 V N 1.588 121.580 119.914 0.130 0.000 2.343 109 V HA -0.180 3.937 4.120 -0.005 0.000 0.247 109 V C 2.360 178.477 176.094 0.039 0.000 1.051 109 V CA 1.016 63.383 62.300 0.112 0.000 1.036 109 V CB -0.497 31.412 31.823 0.144 0.000 0.654 109 V HN 0.202 nan 8.190 nan 0.000 0.451 110 L N 0.084 121.313 121.223 0.010 0.000 2.042 110 L HA -0.121 4.216 4.340 -0.005 0.000 0.210 110 L C 2.360 179.174 176.870 -0.094 0.000 1.076 110 L CA 1.926 56.721 54.840 -0.075 0.000 0.749 110 L CB -0.645 41.301 42.059 -0.189 0.000 0.893 110 L HN 0.143 nan 8.230 nan 0.000 0.432 111 V N -1.063 118.838 119.914 -0.022 0.000 2.332 111 V HA -0.286 3.831 4.120 -0.005 0.000 0.248 111 V C 2.547 178.644 176.094 0.005 0.000 1.055 111 V CA 1.663 63.975 62.300 0.021 0.000 1.038 111 V CB -0.610 31.318 31.823 0.174 0.000 0.651 111 V HN 0.373 nan 8.190 nan 0.000 0.450 112 V N -0.401 119.534 119.914 0.035 0.000 2.343 112 V HA -0.209 3.908 4.120 -0.005 0.000 0.247 112 V C 2.412 178.493 176.094 -0.022 0.000 1.051 112 V CA 1.794 64.115 62.300 0.036 0.000 1.036 112 V CB -0.374 31.477 31.823 0.047 0.000 0.654 112 V HN 0.419 nan 8.190 nan 0.000 0.451 113 V N -0.222 119.660 119.914 -0.054 0.000 2.407 113 V HA -0.249 3.868 4.120 -0.005 0.000 0.248 113 V C 2.273 178.298 176.094 -0.114 0.000 1.055 113 V CA 1.882 64.139 62.300 -0.072 0.000 1.049 113 V CB -0.497 31.285 31.823 -0.068 0.000 0.662 113 V HN 0.445 nan 8.190 nan 0.000 0.455 114 L N -0.040 121.029 121.223 -0.256 0.000 2.027 114 L HA -0.130 4.207 4.340 -0.005 0.000 0.206 114 L C 2.763 179.413 176.870 -0.365 0.000 1.074 114 L CA 1.559 56.141 54.840 -0.429 0.000 0.745 114 L CB -0.842 40.580 42.059 -1.062 0.000 0.898 114 L HN 0.349 nan 8.230 nan 0.000 0.433 115 A N -0.037 122.569 122.820 -0.357 0.000 1.908 115 A HA -0.257 4.060 4.320 -0.005 0.000 0.218 115 A C 2.444 180.081 177.584 0.089 0.000 1.181 115 A CA 1.799 53.881 52.037 0.076 0.000 0.627 115 A CB -0.612 18.550 19.000 0.271 0.000 0.818 115 A HN 0.318 nan 8.150 nan 0.000 0.445 116 R N -0.365 120.149 120.500 0.023 0.000 2.096 116 R HA -0.104 4.233 4.340 -0.005 0.000 0.235 116 R C 1.602 177.887 176.300 -0.025 0.000 1.127 116 R CA 1.560 57.663 56.100 0.005 0.000 0.968 116 R CB -0.238 30.051 30.300 -0.019 0.000 0.861 116 R HN 0.589 nan 8.270 nan 0.000 0.440 117 N N -0.903 117.776 118.700 -0.036 0.000 2.416 117 N HA -0.067 4.670 4.740 -0.005 0.000 0.177 117 N C 0.565 175.833 175.510 -0.403 0.000 1.036 117 N CA 0.895 53.823 53.050 -0.204 0.000 0.901 117 N CB 0.266 38.626 38.487 -0.213 0.000 0.976 117 N HN 0.175 nan 8.380 nan 0.000 0.444 118 F N 0.032 119.972 119.950 -0.017 0.000 2.728 118 F HA 0.281 4.801 4.527 -0.012 0.000 0.314 118 F C 1.784 177.652 175.800 0.113 0.000 1.094 118 F CA 0.091 58.136 58.000 0.074 0.000 1.217 118 F CB 0.200 39.326 39.000 0.211 0.000 1.056 118 F HN -0.078 nan 8.300 nan 0.000 0.577 119 G N 1.322 110.257 108.800 0.224 0.000 2.652 119 G HA2 -0.406 3.551 3.960 -0.005 0.000 0.318 119 G HA3 -0.406 3.551 3.960 -0.005 0.000 0.318 119 G C 1.429 176.456 174.900 0.212 0.000 1.295 119 G CA 0.645 45.848 45.100 0.171 0.000 0.999 119 G HN 0.104 nan 8.290 nan 0.000 0.548 120 K N 0.670 121.159 120.400 0.148 0.000 2.127 120 K HA -0.159 4.158 4.320 -0.005 0.000 0.208 120 K C 2.410 179.103 176.600 0.154 0.000 1.047 120 K CA 2.071 58.432 56.287 0.123 0.000 0.927 120 K CB -0.586 31.967 32.500 0.088 0.000 0.716 120 K HN 0.742 nan 8.250 nan 0.000 0.450 121 E N -0.656 119.682 120.200 0.231 0.000 2.204 121 E HA -0.160 4.187 4.350 -0.005 0.000 0.195 121 E C -0.002 176.776 176.600 0.296 0.000 0.990 121 E CA 0.260 56.834 56.400 0.289 0.000 0.821 121 E CB -0.023 29.925 29.700 0.414 0.000 0.750 121 E HN 0.078 nan 8.360 nan 0.000 0.477 122 F N 2.752 122.763 119.950 0.103 0.000 2.626 122 F HA 0.110 4.631 4.527 -0.011 0.000 0.353 122 F C 0.087 175.836 175.800 -0.084 0.000 1.230 122 F CA -0.423 57.507 58.000 -0.116 0.000 1.298 122 F CB -0.621 38.344 39.000 -0.057 0.000 1.670 122 F HN -0.176 nan 8.300 nan 0.000 0.633 123 T N 1.826 116.245 114.554 -0.225 0.000 2.748 123 T HA 0.159 4.506 4.350 -0.005 0.000 0.304 123 T C -1.582 172.929 174.700 -0.315 0.000 1.041 123 T CA -1.278 60.709 62.100 -0.187 0.000 1.033 123 T CB 0.800 69.601 68.868 -0.112 0.000 0.995 123 T HN 0.174 nan 8.240 nan 0.000 0.536 124 P HA -0.039 nan 4.420 nan 0.000 0.218 124 P C 1.708 178.890 177.300 -0.197 0.000 1.148 124 P CA 0.363 63.349 63.100 -0.190 0.000 0.822 124 P CB -0.152 31.485 31.700 -0.103 0.000 0.784 125 V N -0.786 119.030 119.914 -0.163 0.000 2.323 125 V HA -0.188 3.929 4.120 -0.005 0.000 0.244 125 V C 2.373 178.369 176.094 -0.163 0.000 1.041 125 V CA 1.379 63.602 62.300 -0.129 0.000 1.025 125 V CB -1.107 30.663 31.823 -0.087 0.000 0.656 125 V HN 0.027 nan 8.190 nan 0.000 0.451 126 L N 0.027 121.113 121.223 -0.227 0.000 2.012 126 L HA -0.219 4.118 4.340 -0.005 0.000 0.210 126 L C 2.549 179.233 176.870 -0.310 0.000 1.073 126 L CA 2.070 56.756 54.840 -0.258 0.000 0.748 126 L CB -1.030 40.794 42.059 -0.391 0.000 0.891 126 L HN 0.417 nan 8.230 nan 0.000 0.431 127 Q N -1.005 118.394 119.800 -0.668 0.000 2.124 127 Q HA -0.203 4.135 4.340 -0.005 0.000 0.202 127 Q C 2.068 177.983 176.000 -0.142 0.000 0.977 127 Q CA 1.774 57.203 55.803 -0.623 0.000 0.850 127 Q CB -0.030 28.271 28.738 -0.730 0.000 0.901 127 Q HN 0.540 nan 8.270 nan 0.000 0.429 128 A N 1.132 123.869 122.820 -0.138 0.000 1.933 128 A HA -0.200 4.117 4.320 -0.005 0.000 0.218 128 A C 1.665 179.226 177.584 -0.038 0.000 1.175 128 A CA 1.757 53.757 52.037 -0.061 0.000 0.628 128 A CB -0.463 18.496 19.000 -0.067 0.000 0.814 128 A HN 0.439 nan 8.150 nan 0.000 0.444 129 D N -1.058 119.302 120.400 -0.067 0.000 2.144 129 D HA -0.078 4.559 4.640 -0.005 0.000 0.200 129 D C 1.516 177.735 176.300 -0.134 0.000 0.978 129 D CA 0.965 54.895 54.000 -0.116 0.000 0.833 129 D CB -0.364 40.331 40.800 -0.175 0.000 0.961 129 D HN 0.470 nan 8.370 nan 0.000 0.470 130 F N 1.482 121.422 119.950 -0.017 0.000 2.234 130 F HA -0.103 4.426 4.527 0.003 0.000 0.299 130 F C 2.536 178.373 175.800 0.062 0.000 1.087 130 F CA 0.719 58.755 58.000 0.060 0.000 1.340 130 F CB -0.074 39.036 39.000 0.182 0.000 1.031 130 F HN -0.135 nan 8.300 nan 0.000 0.500 131 Q N 0.661 120.578 119.800 0.195 0.000 2.096 131 Q HA -0.221 4.116 4.340 -0.005 0.000 0.204 131 Q C 2.118 178.166 176.000 0.079 0.000 0.982 131 Q CA 1.525 57.404 55.803 0.127 0.000 0.850 131 Q CB -0.528 28.256 28.738 0.077 0.000 0.901 131 Q HN 0.441 nan 8.270 nan 0.000 0.422 132 K N -0.009 120.409 120.400 0.030 0.000 2.057 132 K HA -0.083 4.234 4.320 -0.005 0.000 0.207 132 K C 2.263 178.865 176.600 0.003 0.000 1.049 132 K CA 1.210 57.498 56.287 0.001 0.000 0.931 132 K CB -0.112 32.367 32.500 -0.034 0.000 0.714 132 K HN -0.016 nan 8.250 nan 0.000 0.440 133 V N 1.512 121.421 119.914 -0.008 0.000 2.237 133 V HA -0.251 3.866 4.120 -0.005 0.000 0.245 133 V C 2.430 178.587 176.094 0.105 0.000 1.046 133 V CA 2.082 64.389 62.300 0.013 0.000 1.007 133 V CB -0.710 31.089 31.823 -0.039 0.000 0.638 133 V HN 0.276 nan 8.190 nan 0.000 0.445 134 V N -0.525 119.506 119.914 0.195 0.000 2.490 134 V HA -0.125 3.992 4.120 -0.005 0.000 0.250 134 V C 2.439 178.602 176.094 0.114 0.000 1.061 134 V CA 1.921 64.369 62.300 0.246 0.000 1.064 134 V CB -1.300 30.685 31.823 0.269 0.000 0.670 134 V HN 0.396 nan 8.190 nan 0.000 0.461 135 A N 1.314 124.181 122.820 0.078 0.000 1.930 135 A HA 0.092 4.409 4.320 -0.005 0.000 0.217 135 A C 2.397 179.985 177.584 0.007 0.000 1.175 135 A CA 1.827 53.889 52.037 0.043 0.000 0.627 135 A CB -1.468 17.554 19.000 0.037 0.000 0.815 135 A HN 0.712 nan 8.150 nan 0.000 0.443 136 G N -0.474 108.323 108.800 -0.006 0.000 2.418 136 G HA2 -0.113 3.844 3.960 -0.005 0.000 0.217 136 G HA3 -0.113 3.844 3.960 -0.005 0.000 0.217 136 G C 1.511 176.343 174.900 -0.114 0.000 1.158 136 G CA 1.239 46.320 45.100 -0.031 0.000 0.771 136 G HN 0.304 nan 8.290 nan 0.000 0.545 137 V N 1.660 121.446 119.914 -0.212 0.000 2.295 137 V HA -0.156 3.961 4.120 -0.005 0.000 0.246 137 V C 3.353 179.137 176.094 -0.517 0.000 1.049 137 V CA 2.054 64.014 62.300 -0.567 0.000 1.024 137 V CB -0.988 30.351 31.823 -0.806 0.000 0.648 137 V HN 0.486 nan 8.190 nan 0.000 0.447 138 A N 0.679 123.352 122.820 -0.245 0.000 1.873 138 A HA -0.292 4.025 4.320 -0.005 0.000 0.218 138 A C 2.066 179.611 177.584 -0.064 0.000 1.193 138 A CA 2.380 54.351 52.037 -0.110 0.000 0.629 138 A CB -0.799 18.228 19.000 0.046 0.000 0.826 138 A HN 0.611 nan 8.150 nan 0.000 0.447 139 N N 0.331 119.025 118.700 -0.011 0.000 2.120 139 N HA -0.105 4.632 4.740 -0.005 0.000 0.188 139 N C 1.879 177.431 175.510 0.069 0.000 1.024 139 N CA 1.605 54.713 53.050 0.096 0.000 0.852 139 N CB -0.686 37.865 38.487 0.106 0.000 1.003 139 N HN 0.496 nan 8.380 nan 0.000 0.424 140 A N 1.176 123.970 122.820 -0.044 0.000 1.902 140 A HA -0.051 4.266 4.320 -0.005 0.000 0.217 140 A C 2.335 179.867 177.584 -0.086 0.000 1.181 140 A CA 0.957 52.983 52.037 -0.018 0.000 0.623 140 A CB -0.714 18.253 19.000 -0.055 0.000 0.818 140 A HN 0.228 nan 8.150 nan 0.000 0.443 141 L N -1.111 119.911 121.223 -0.334 0.000 2.291 141 L HA -0.073 4.264 4.340 -0.005 0.000 0.214 141 L C 2.709 179.470 176.870 -0.182 0.000 1.120 141 L CA 0.713 55.243 54.840 -0.517 0.000 0.799 141 L CB -0.245 41.028 42.059 -1.310 0.000 0.925 141 L HN 0.434 nan 8.230 nan 0.000 0.446 142 A N -1.495 121.312 122.820 -0.022 0.000 2.208 142 A HA -0.160 4.157 4.320 -0.005 0.000 0.209 142 A C 1.919 179.438 177.584 -0.108 0.000 1.161 142 A CA 0.493 52.540 52.037 0.017 0.000 0.782 142 A CB -0.785 18.117 19.000 -0.163 0.000 0.816 142 A HN 0.515 nan 8.150 nan 0.000 0.477 143 H N 0.400 119.412 119.070 -0.098 0.000 2.387 143 H HA -0.067 4.485 4.556 -0.005 0.000 0.299 143 H C 0.988 176.331 175.328 0.024 0.000 1.099 143 H CA 1.255 57.278 56.048 -0.042 0.000 1.315 143 H CB 0.162 29.955 29.762 0.052 0.000 1.380 143 H HN 0.226 nan 8.280 nan 0.000 0.513 144 R N 0.558 121.226 120.500 0.280 0.000 2.849 144 R HA -0.005 4.332 4.340 -0.005 0.000 0.238 144 R C -0.280 175.940 176.300 -0.134 0.000 1.403 144 R CA 0.291 56.440 56.100 0.083 0.000 1.303 144 R CB -0.938 29.325 30.300 -0.062 0.000 1.191 144 R HN 0.647 nan 8.270 nan 0.000 0.533 145 Y N -1.304 118.984 120.300 -0.020 0.000 3.012 145 Y HA 0.135 4.683 4.550 -0.004 0.000 0.236 145 Y C 1.455 177.367 175.900 0.021 0.000 1.017 145 Y CA -0.593 57.504 58.100 -0.004 0.000 1.364 145 Y CB 0.033 38.480 38.460 -0.021 0.000 1.491 145 Y HN 0.175 nan 8.280 nan 0.000 0.435 146 H N 0.000 119.194 119.070 0.206 0.000 2.539 146 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 146 H CA 0.000 56.076 56.048 0.047 0.000 1.023 146 H CB 0.000 29.777 29.762 0.026 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496