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 1egv_1_G DATA FIRST_RESID 37 DATA SEQUENCE SARVSDYPLA NKHPEWVKTA TNKTLDDFTL ENVLSNKVTA QDMRITPETL DATA SEQUENCE RLQASIAKDA GRDRLAMNFE RAAELTAVPD DRILEIYNAL RPYRSTKEEL DATA SEQUENCE LAIADDLESR YQAKICAAFV REAATLYVER KKLKGDD 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.631 174.600 0.051 0.000 1.055 37 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 37 S CB 0.000 63.204 63.200 0.006 0.000 0.593 38 A N 4.860 127.732 122.820 0.087 0.000 2.462 38 A HA 0.728 5.048 4.320 -0.000 0.000 0.243 38 A C 0.503 178.182 177.584 0.158 0.000 1.076 38 A CA 0.001 52.158 52.037 0.201 0.000 0.773 38 A CB 0.381 19.552 19.000 0.285 0.000 1.010 38 A HN 0.798 nan 8.150 nan 0.000 0.493 39 R N 0.611 121.213 120.500 0.171 0.000 2.960 39 R HA 0.423 4.763 4.340 -0.000 0.000 0.249 39 R C 1.223 177.602 176.300 0.131 0.000 1.192 39 R CA -0.164 56.010 56.100 0.123 0.000 1.035 39 R CB 1.198 31.558 30.300 0.100 0.000 1.234 39 R HN 0.707 nan 8.270 nan 0.000 0.493 40 V N -0.983 118.982 119.914 0.084 0.000 2.913 40 V HA -0.167 3.953 4.120 -0.000 0.000 0.260 40 V C 1.718 177.886 176.094 0.123 0.000 1.098 40 V CA 2.105 64.453 62.300 0.080 0.000 1.121 40 V CB -0.553 31.275 31.823 0.008 0.000 0.714 40 V HN 0.819 nan 8.190 nan 0.000 0.487 41 S N 0.079 115.843 115.700 0.106 0.000 2.442 41 S HA -0.173 4.297 4.470 -0.000 0.000 0.236 41 S C 1.433 176.103 174.600 0.115 0.000 1.007 41 S CA 1.376 59.634 58.200 0.096 0.000 0.965 41 S CB -0.587 62.663 63.200 0.083 0.000 0.773 41 S HN 0.712 nan 8.310 nan 0.000 0.504 42 D N -0.261 120.245 120.400 0.177 0.000 2.340 42 D HA 0.142 4.782 4.640 -0.000 0.000 0.220 42 D C -0.147 176.245 176.300 0.154 0.000 1.039 42 D CA 0.162 54.288 54.000 0.210 0.000 0.866 42 D CB 0.035 41.018 40.800 0.305 0.000 0.913 42 D HN 0.553 nan 8.370 nan 0.000 0.523 43 Y N 1.622 121.939 120.300 0.028 0.000 2.352 43 Y HA 0.348 4.898 4.550 -0.000 0.000 0.326 43 Y C -2.404 173.478 175.900 -0.030 0.000 1.166 43 Y CA -2.353 55.752 58.100 0.009 0.000 1.182 43 Y CB 1.349 39.830 38.460 0.035 0.000 1.216 43 Y HN -0.236 nan 8.280 nan 0.000 0.474 44 P HA 0.126 nan 4.420 nan 0.000 0.275 44 P C 0.477 177.544 177.300 -0.387 0.000 1.227 44 P CA 0.034 62.599 63.100 -0.892 0.000 0.781 44 P CB 0.979 32.234 31.700 -0.740 0.000 0.906 45 L N 2.058 123.120 121.223 -0.269 0.000 2.042 45 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 45 L C 2.334 179.097 176.870 -0.178 0.000 1.076 45 L CA 2.063 56.818 54.840 -0.141 0.000 0.749 45 L CB -1.013 41.041 42.059 -0.008 0.000 0.893 45 L HN 0.442 nan 8.230 nan 0.000 0.432 46 A N 0.105 122.819 122.820 -0.177 0.000 1.978 46 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 46 A C 2.003 179.489 177.584 -0.163 0.000 1.170 46 A CA 1.950 53.903 52.037 -0.141 0.000 0.636 46 A CB -0.418 18.506 19.000 -0.126 0.000 0.810 46 A HN 0.498 nan 8.150 nan 0.000 0.448 47 N N -0.865 117.708 118.700 -0.210 0.000 2.387 47 N HA -0.006 4.734 4.740 -0.000 0.000 0.176 47 N C 1.450 176.796 175.510 -0.274 0.000 1.022 47 N CA 0.785 53.713 53.050 -0.203 0.000 0.883 47 N CB -0.110 38.266 38.487 -0.186 0.000 1.019 47 N HN 0.337 nan 8.380 nan 0.000 0.435 48 K N 0.455 120.635 120.400 -0.366 0.000 2.067 48 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 48 K C 0.149 176.189 176.600 -0.933 0.000 1.048 48 K CA 0.975 56.888 56.287 -0.624 0.000 0.954 48 K CB 0.052 32.172 32.500 -0.633 0.000 0.737 48 K HN 0.360 nan 8.250 nan 0.000 0.444 49 H N -0.161 118.602 119.070 -0.512 0.000 2.600 49 H HA 0.167 4.723 4.556 -0.000 0.000 0.224 49 H C -2.132 172.951 175.328 -0.409 0.000 1.413 49 H CA -1.359 54.246 56.048 -0.739 0.000 1.401 49 H CB 1.244 29.835 29.762 -1.951 0.000 1.772 49 H HN -0.047 nan 8.280 nan 0.000 0.528 50 P HA -0.182 nan 4.420 nan 0.000 0.218 50 P C 1.029 178.366 177.300 0.061 0.000 1.148 50 P CA 1.265 64.346 63.100 -0.032 0.000 0.822 50 P CB 0.509 32.186 31.700 -0.038 0.000 0.784 51 E N -0.879 119.375 120.200 0.091 0.000 2.118 51 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 51 E C 1.753 178.540 176.600 0.313 0.000 0.992 51 E CA 1.041 57.553 56.400 0.187 0.000 0.804 51 E CB -1.200 28.632 29.700 0.220 0.000 0.741 51 E HN 0.293 nan 8.360 nan 0.000 0.458 52 W N 0.818 122.148 121.300 0.049 0.000 2.364 52 W HA -0.006 4.654 4.660 -0.000 0.000 0.281 52 W C 0.286 176.813 176.519 0.013 0.000 1.219 52 W CA 0.257 57.613 57.345 0.019 0.000 1.220 52 W CB -0.599 28.867 29.460 0.009 0.000 1.127 52 W HN -0.165 nan 8.180 nan 0.000 0.556 53 V N 2.028 122.091 119.914 0.249 0.000 2.288 53 V HA 0.214 4.334 4.120 -0.000 0.000 0.266 53 V C 0.098 176.266 176.094 0.122 0.000 1.048 53 V CA -0.754 61.631 62.300 0.141 0.000 0.842 53 V CB 0.406 32.285 31.823 0.093 0.000 1.064 53 V HN -0.182 nan 8.190 nan 0.000 0.472 54 K N 3.341 123.807 120.400 0.109 0.000 2.507 54 K HA 0.525 4.845 4.320 -0.000 0.000 0.251 54 K C 0.292 176.950 176.600 0.096 0.000 0.943 54 K CA -0.448 55.904 56.287 0.107 0.000 0.794 54 K CB 2.087 34.641 32.500 0.089 0.000 1.188 54 K HN 0.689 nan 8.250 nan 0.000 0.428 55 T N 0.662 115.293 114.554 0.128 0.000 2.689 55 T HA 0.222 4.572 4.350 -0.000 0.000 0.308 55 T C 1.630 176.377 174.700 0.078 0.000 1.021 55 T CA 0.244 62.411 62.100 0.111 0.000 0.973 55 T CB 0.820 69.800 68.868 0.187 0.000 1.113 55 T HN 0.659 nan 8.240 nan 0.000 0.522 56 A N 1.049 123.908 122.820 0.064 0.000 1.941 56 A HA -0.237 4.083 4.320 -0.000 0.000 0.233 56 A C 2.081 179.694 177.584 0.049 0.000 1.649 56 A CA 3.251 55.318 52.037 0.050 0.000 0.726 56 A CB -2.055 16.976 19.000 0.053 0.000 0.843 56 A HN 1.614 nan 8.150 nan 0.000 0.511 57 T N -5.843 108.748 114.554 0.062 0.000 3.339 57 T HA 0.467 4.817 4.350 -0.000 0.000 0.292 57 T C 0.205 174.927 174.700 0.037 0.000 1.012 57 T CA 0.491 62.619 62.100 0.046 0.000 0.937 57 T CB -0.569 68.329 68.868 0.050 0.000 1.164 57 T HN 0.641 nan 8.240 nan 0.000 0.509 58 N N 0.839 119.565 118.700 0.043 0.000 2.782 58 N HA -0.133 4.607 4.740 -0.000 0.000 0.251 58 N C -0.675 174.848 175.510 0.022 0.000 1.101 58 N CA 0.375 53.444 53.050 0.031 0.000 0.764 58 N CB -0.354 38.142 38.487 0.014 0.000 1.122 58 N HN 0.338 nan 8.380 nan 0.000 0.561 59 K N 1.055 121.480 120.400 0.041 0.000 2.144 59 K HA 0.264 4.584 4.320 -0.000 0.000 0.270 59 K C 0.878 177.526 176.600 0.079 0.000 1.005 59 K CA -0.087 56.185 56.287 -0.025 0.000 0.932 59 K CB 0.977 33.366 32.500 -0.185 0.000 1.021 59 K HN 0.203 nan 8.250 nan 0.000 0.462 60 T N -1.642 112.924 114.554 0.020 0.000 2.881 60 T HA 0.301 4.651 4.350 -0.000 0.000 0.278 60 T C 1.766 176.583 174.700 0.195 0.000 0.982 60 T CA -0.781 61.374 62.100 0.091 0.000 0.989 60 T CB 0.549 69.441 68.868 0.039 0.000 1.058 60 T HN 0.412 nan 8.240 nan 0.000 0.529 61 L N 0.139 121.480 121.223 0.197 0.000 2.042 61 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 61 L C 2.259 179.263 176.870 0.224 0.000 1.076 61 L CA 1.551 56.542 54.840 0.251 0.000 0.749 61 L CB -0.557 41.570 42.059 0.113 0.000 0.893 61 L HN 0.683 nan 8.230 nan 0.000 0.432 62 D N -0.436 120.021 120.400 0.094 0.000 2.348 62 D HA -0.133 4.507 4.640 -0.000 0.000 0.216 62 D C 1.562 177.853 176.300 -0.015 0.000 0.970 62 D CA 0.707 54.733 54.000 0.043 0.000 0.889 62 D CB -0.188 40.620 40.800 0.014 0.000 0.912 62 D HN 0.292 nan 8.370 nan 0.000 0.524 63 D N -0.388 119.950 120.400 -0.104 0.000 2.310 63 D HA -0.088 4.552 4.640 -0.000 0.000 0.212 63 D C 0.151 176.198 176.300 -0.422 0.000 0.965 63 D CA 0.302 54.124 54.000 -0.296 0.000 0.879 63 D CB -0.117 40.408 40.800 -0.459 0.000 0.921 63 D HN 0.255 nan 8.370 nan 0.000 0.510 64 F N 1.320 121.267 119.950 -0.005 0.000 2.451 64 F HA 0.170 4.697 4.527 0.000 0.000 0.356 64 F C 1.035 176.830 175.800 -0.008 0.000 1.178 64 F CA -0.449 57.547 58.000 -0.007 0.000 1.210 64 F CB 0.192 39.187 39.000 -0.008 0.000 1.504 64 F HN -0.311 nan 8.300 nan 0.000 0.598 65 T N -0.956 113.638 114.554 0.067 0.000 2.940 65 T HA 0.341 4.691 4.350 -0.000 0.000 0.288 65 T C 0.869 175.596 174.700 0.046 0.000 1.033 65 T CA -0.879 61.248 62.100 0.045 0.000 1.033 65 T CB 1.809 70.680 68.868 0.004 0.000 1.079 65 T HN 0.224 nan 8.240 nan 0.000 0.496 66 L N 0.945 122.189 121.223 0.036 0.000 2.043 66 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 66 L C 2.697 179.577 176.870 0.018 0.000 1.075 66 L CA 1.885 56.742 54.840 0.029 0.000 0.752 66 L CB -1.125 40.945 42.059 0.020 0.000 0.891 66 L HN 0.988 nan 8.230 nan 0.000 0.432 67 E N -0.981 119.224 120.200 0.008 0.000 2.077 67 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 67 E C 1.743 178.340 176.600 -0.006 0.000 0.989 67 E CA 1.266 57.665 56.400 -0.001 0.000 0.800 67 E CB 0.083 29.779 29.700 -0.007 0.000 0.746 67 E HN 0.486 nan 8.360 nan 0.000 0.452 68 N N -0.150 118.542 118.700 -0.015 0.000 2.409 68 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 68 N C 1.700 177.205 175.510 -0.008 0.000 1.032 68 N CA 0.432 53.463 53.050 -0.032 0.000 0.898 68 N CB 0.031 38.469 38.487 -0.082 0.000 0.971 68 N HN 0.031 nan 8.380 nan 0.000 0.441 69 V N 1.198 121.125 119.914 0.022 0.000 2.307 69 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 69 V C 2.257 178.366 176.094 0.025 0.000 1.045 69 V CA 1.204 63.530 62.300 0.043 0.000 1.024 69 V CB -0.390 31.469 31.823 0.061 0.000 0.651 69 V HN 0.228 nan 8.190 nan 0.000 0.449 70 L N 0.657 121.890 121.223 0.017 0.000 2.141 70 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 70 L C 2.360 179.234 176.870 0.006 0.000 1.094 70 L CA 1.713 56.559 54.840 0.011 0.000 0.763 70 L CB -0.453 41.611 42.059 0.008 0.000 0.908 70 L HN 0.531 nan 8.230 nan 0.000 0.437 71 S N -1.801 113.899 115.700 0.001 0.000 2.593 71 S HA 0.010 4.480 4.470 -0.000 0.000 0.217 71 S C 0.866 175.465 174.600 -0.003 0.000 0.966 71 S CA -0.139 58.059 58.200 -0.003 0.000 0.914 71 S CB -0.131 63.063 63.200 -0.010 0.000 0.776 71 S HN 0.478 nan 8.310 nan 0.000 0.523 72 N N 1.238 119.939 118.700 0.003 0.000 2.753 72 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 72 N C 0.693 176.201 175.510 -0.004 0.000 1.097 72 N CA 1.060 54.114 53.050 0.006 0.000 0.786 72 N CB -1.141 37.350 38.487 0.007 0.000 1.137 72 N HN 0.523 nan 8.380 nan 0.000 0.566 73 K N 0.562 120.951 120.400 -0.019 0.000 2.209 73 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 73 K C 0.313 176.879 176.600 -0.057 0.000 1.048 73 K CA 0.855 57.118 56.287 -0.039 0.000 0.940 73 K CB 0.307 32.776 32.500 -0.053 0.000 0.729 73 K HN 0.088 nan 8.250 nan 0.000 0.451 74 V N 0.725 120.614 119.914 -0.042 0.000 2.735 74 V HA 0.237 4.357 4.120 -0.000 0.000 0.310 74 V C -0.192 175.944 176.094 0.069 0.000 1.061 74 V CA -0.576 61.710 62.300 -0.023 0.000 0.913 74 V CB 2.075 33.817 31.823 -0.135 0.000 1.005 74 V HN 0.409 nan 8.190 nan 0.000 0.428 75 T N 1.241 115.861 114.554 0.110 0.000 2.804 75 T HA 0.672 5.022 4.350 -0.000 0.000 0.290 75 T C 1.127 175.897 174.700 0.117 0.000 1.099 75 T CA 0.071 62.230 62.100 0.098 0.000 1.011 75 T CB 1.682 70.584 68.868 0.056 0.000 1.291 75 T HN 0.813 nan 8.240 nan 0.000 0.523 76 A N 0.672 123.533 122.820 0.069 0.000 1.958 76 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 76 A C 2.359 179.970 177.584 0.046 0.000 1.178 76 A CA 2.332 54.395 52.037 0.044 0.000 0.642 76 A CB -1.319 17.695 19.000 0.023 0.000 0.816 76 A HN 0.937 nan 8.150 nan 0.000 0.453 77 Q N -1.096 118.736 119.800 0.053 0.000 2.291 77 Q HA -0.169 4.171 4.340 -0.000 0.000 0.205 77 Q C 0.671 176.715 176.000 0.073 0.000 0.970 77 Q CA 1.441 57.273 55.803 0.049 0.000 0.876 77 Q CB -0.408 28.355 28.738 0.041 0.000 0.935 77 Q HN 0.609 nan 8.270 nan 0.000 0.455 78 D N 0.889 121.362 120.400 0.122 0.000 2.234 78 D HA 0.033 4.673 4.640 -0.000 0.000 0.205 78 D C 0.796 177.234 176.300 0.229 0.000 0.962 78 D CA 0.633 54.753 54.000 0.199 0.000 0.855 78 D CB 0.091 41.048 40.800 0.262 0.000 0.951 78 D HN 0.321 nan 8.370 nan 0.000 0.500 79 M N 1.877 121.544 119.600 0.110 0.000 3.596 79 M HA 0.114 4.594 4.480 -0.000 0.000 0.219 79 M C -0.360 175.872 176.300 -0.113 0.000 1.471 79 M CA 0.446 55.659 55.300 -0.144 0.000 1.644 79 M CB -0.049 32.433 32.600 -0.198 0.000 1.083 79 M HN -0.319 nan 8.290 nan 0.000 0.579 80 R N 1.282 121.746 120.500 -0.059 0.000 2.538 80 R HA 0.482 4.822 4.340 -0.000 0.000 0.292 80 R C -0.742 175.531 176.300 -0.046 0.000 1.008 80 R CA -0.871 55.200 56.100 -0.048 0.000 0.896 80 R CB 2.637 32.929 30.300 -0.013 0.000 1.187 80 R HN 0.424 nan 8.270 nan 0.000 0.440 81 I N 2.365 122.896 120.570 -0.063 0.000 2.813 81 I HA -0.054 4.116 4.170 -0.000 0.000 0.287 81 I C 0.623 176.718 176.117 -0.036 0.000 1.196 81 I CA 0.652 61.918 61.300 -0.057 0.000 1.421 81 I CB 0.885 38.837 38.000 -0.080 0.000 1.365 81 I HN 0.697 nan 8.210 nan 0.000 0.591 82 T N 4.566 119.106 114.554 -0.023 0.000 2.918 82 T HA 0.436 4.786 4.350 -0.000 0.000 0.283 82 T C -1.722 172.965 174.700 -0.022 0.000 1.001 82 T CA -1.561 60.532 62.100 -0.012 0.000 1.041 82 T CB 1.304 70.175 68.868 0.005 0.000 1.028 82 T HN 0.457 nan 8.240 nan 0.000 0.511 83 P HA -0.073 nan 4.420 nan 0.000 0.217 83 P C 0.993 178.284 177.300 -0.016 0.000 1.150 83 P CA 1.113 64.204 63.100 -0.015 0.000 0.832 83 P CB 0.162 31.859 31.700 -0.004 0.000 0.787 84 E N -0.397 119.794 120.200 -0.014 0.000 2.077 84 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 84 E C 2.192 178.786 176.600 -0.011 0.000 0.989 84 E CA 1.620 58.008 56.400 -0.020 0.000 0.800 84 E CB -1.587 28.097 29.700 -0.027 0.000 0.746 84 E HN 0.209 nan 8.360 nan 0.000 0.452 85 T N 0.786 115.338 114.554 -0.004 0.000 2.746 85 T HA -0.104 4.245 4.350 -0.000 0.000 0.267 85 T C 1.843 176.521 174.700 -0.037 0.000 1.039 85 T CA 0.958 63.060 62.100 0.004 0.000 1.142 85 T CB -0.264 68.599 68.868 -0.009 0.000 0.866 85 T HN 0.049 nan 8.240 nan 0.000 0.444 86 L N 0.159 121.338 121.223 -0.073 0.000 2.093 86 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 86 L C 2.798 179.649 176.870 -0.032 0.000 1.085 86 L CA 1.246 56.007 54.840 -0.130 0.000 0.755 86 L CB -0.337 41.651 42.059 -0.117 0.000 0.904 86 L HN 0.121 nan 8.230 nan 0.000 0.435 87 R N -0.330 120.173 120.500 0.004 0.000 2.115 87 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 87 R C 2.245 178.575 176.300 0.049 0.000 1.111 87 R CA 0.948 57.069 56.100 0.035 0.000 0.976 87 R CB -0.286 30.020 30.300 0.011 0.000 0.870 87 R HN 0.305 nan 8.270 nan 0.000 0.445 88 L N 0.560 121.807 121.223 0.041 0.000 2.046 88 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 88 L C 2.491 179.440 176.870 0.131 0.000 1.077 88 L CA 1.203 56.095 54.840 0.088 0.000 0.747 88 L CB -0.378 41.762 42.059 0.135 0.000 0.896 88 L HN 0.206 nan 8.230 nan 0.000 0.432 89 Q N -0.355 119.502 119.800 0.094 0.000 2.167 89 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 89 Q C 2.423 178.614 176.000 0.318 0.000 0.970 89 Q CA 1.490 57.374 55.803 0.134 0.000 0.855 89 Q CB -0.291 28.363 28.738 -0.139 0.000 0.911 89 Q HN 0.535 nan 8.270 nan 0.000 0.438 90 A N 0.774 123.785 122.820 0.318 0.000 1.902 90 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 90 A C 2.460 180.142 177.584 0.164 0.000 1.181 90 A CA 1.829 54.053 52.037 0.313 0.000 0.623 90 A CB -0.499 18.631 19.000 0.216 0.000 0.818 90 A HN 0.310 nan 8.150 nan 0.000 0.443 91 S N -0.223 115.553 115.700 0.127 0.000 2.382 91 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 91 S C 1.776 176.434 174.600 0.097 0.000 1.027 91 S CA 1.432 59.686 58.200 0.090 0.000 0.991 91 S CB -0.477 62.769 63.200 0.076 0.000 0.823 91 S HN 0.547 nan 8.310 nan 0.000 0.469 92 I N 1.663 122.313 120.570 0.133 0.000 2.226 92 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 92 I C 2.684 178.834 176.117 0.056 0.000 1.100 92 I CA 1.034 62.399 61.300 0.108 0.000 1.374 92 I CB -0.483 37.609 38.000 0.153 0.000 1.057 92 I HN 0.262 nan 8.210 nan 0.000 0.413 93 A N 0.776 123.648 122.820 0.087 0.000 1.902 93 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 93 A C 2.319 179.893 177.584 -0.016 0.000 1.181 93 A CA 2.100 54.144 52.037 0.012 0.000 0.623 93 A CB -0.504 18.479 19.000 -0.028 0.000 0.818 93 A HN 0.313 nan 8.150 nan 0.000 0.443 94 K N -0.286 120.118 120.400 0.007 0.000 2.097 94 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 94 K C 1.674 178.273 176.600 -0.001 0.000 1.049 94 K CA 1.744 58.030 56.287 -0.003 0.000 0.933 94 K CB -0.255 32.251 32.500 0.010 0.000 0.717 94 K HN 0.425 nan 8.250 nan 0.000 0.442 95 D N -0.456 119.952 120.400 0.013 0.000 2.219 95 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 95 D C 1.215 177.512 176.300 -0.005 0.000 0.970 95 D CA 1.104 55.111 54.000 0.012 0.000 0.851 95 D CB 0.013 40.831 40.800 0.032 0.000 0.943 95 D HN 0.322 nan 8.370 nan 0.000 0.488 96 A N -0.847 121.960 122.820 -0.023 0.000 2.238 96 A HA 0.442 4.762 4.320 -0.000 0.000 0.208 96 A C 1.676 179.237 177.584 -0.038 0.000 1.177 96 A CA 0.830 52.841 52.037 -0.042 0.000 0.804 96 A CB -0.611 18.343 19.000 -0.076 0.000 0.823 96 A HN 0.410 nan 8.150 nan 0.000 0.482 97 G N -0.424 108.358 108.800 -0.030 0.000 2.149 97 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 97 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 97 G C 0.098 174.974 174.900 -0.041 0.000 1.018 97 G CA 0.146 45.229 45.100 -0.029 0.000 0.728 97 G HN 0.596 nan 8.290 nan 0.000 0.508 98 R N 0.195 120.663 120.500 -0.053 0.000 2.564 98 R HA 0.298 4.638 4.340 -0.000 0.000 0.282 98 R C 0.017 176.265 176.300 -0.088 0.000 1.573 98 R CA -0.712 55.342 56.100 -0.076 0.000 1.588 98 R CB 0.676 30.915 30.300 -0.101 0.000 1.154 98 R HN 0.049 nan 8.270 nan 0.000 0.606 99 D N 1.353 121.715 120.400 -0.064 0.000 2.144 99 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 99 D C 1.628 177.881 176.300 -0.078 0.000 0.978 99 D CA 1.138 55.104 54.000 -0.057 0.000 0.833 99 D CB 0.416 41.195 40.800 -0.034 0.000 0.961 99 D HN 0.192 nan 8.370 nan 0.000 0.470 100 R N 0.362 120.812 120.500 -0.084 0.000 2.090 100 R HA -0.023 4.317 4.340 -0.000 0.000 0.228 100 R C 2.265 178.464 176.300 -0.168 0.000 1.110 100 R CA 0.132 56.177 56.100 -0.093 0.000 0.973 100 R CB -1.104 29.156 30.300 -0.067 0.000 0.869 100 R HN 0.230 nan 8.270 nan 0.000 0.440 101 L N 1.218 122.305 121.223 -0.227 0.000 2.012 101 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 101 L C 2.198 178.721 176.870 -0.577 0.000 1.073 101 L CA 2.172 56.752 54.840 -0.433 0.000 0.748 101 L CB -0.999 40.806 42.059 -0.423 0.000 0.891 101 L HN 0.173 nan 8.230 nan 0.000 0.431 102 A N -0.764 121.860 122.820 -0.327 0.000 1.892 102 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 102 A C 2.371 179.903 177.584 -0.087 0.000 1.188 102 A CA 2.572 54.516 52.037 -0.154 0.000 0.631 102 A CB -0.811 18.160 19.000 -0.048 0.000 0.822 102 A HN 0.592 nan 8.150 nan 0.000 0.447 103 M N 0.508 120.051 119.600 -0.096 0.000 2.159 103 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 103 M C 1.689 177.947 176.300 -0.071 0.000 1.063 103 M CA 2.175 57.441 55.300 -0.057 0.000 1.110 103 M CB -0.743 31.829 32.600 -0.048 0.000 1.374 103 M HN 0.537 nan 8.290 nan 0.000 0.411 104 N N 0.084 118.704 118.700 -0.132 0.000 2.069 104 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 104 N C 1.619 177.161 175.510 0.054 0.000 1.031 104 N CA 2.036 55.020 53.050 -0.109 0.000 0.852 104 N CB -0.622 37.755 38.487 -0.185 0.000 1.018 104 N HN 0.610 nan 8.380 nan 0.000 0.423 105 F N 0.437 120.359 119.950 -0.047 0.000 2.234 105 F HA -0.044 4.483 4.527 0.000 0.000 0.299 105 F C 2.302 178.079 175.800 -0.038 0.000 1.087 105 F CA 0.380 58.359 58.000 -0.035 0.000 1.340 105 F CB 0.086 39.078 39.000 -0.015 0.000 1.031 105 F HN 0.120 nan 8.300 nan 0.000 0.500 106 E N 0.550 120.834 120.200 0.141 0.000 2.106 106 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 106 E C 2.159 178.770 176.600 0.019 0.000 0.984 106 E CA 0.771 57.208 56.400 0.063 0.000 0.806 106 E CB -0.317 29.403 29.700 0.035 0.000 0.750 106 E HN 0.483 nan 8.360 nan 0.000 0.458 107 R N 0.566 121.057 120.500 -0.015 0.000 2.075 107 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 107 R C 2.368 178.640 176.300 -0.046 0.000 1.126 107 R CA 1.121 57.181 56.100 -0.068 0.000 0.963 107 R CB -0.315 29.881 30.300 -0.173 0.000 0.858 107 R HN 0.079 nan 8.270 nan 0.000 0.435 108 A N 1.416 124.233 122.820 -0.006 0.000 1.933 108 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 108 A C 2.394 179.966 177.584 -0.020 0.000 1.175 108 A CA 1.600 53.632 52.037 -0.009 0.000 0.628 108 A CB -0.567 18.455 19.000 0.037 0.000 0.814 108 A HN 0.387 nan 8.150 nan 0.000 0.444 109 A N -0.056 122.763 122.820 -0.003 0.000 1.883 109 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 109 A C 1.917 179.493 177.584 -0.012 0.000 1.186 109 A CA 1.794 53.825 52.037 -0.010 0.000 0.624 109 A CB -0.628 18.375 19.000 0.004 0.000 0.822 109 A HN 0.641 nan 8.150 nan 0.000 0.444 110 E N -0.328 119.865 120.200 -0.010 0.000 2.085 110 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 110 E C 1.788 178.367 176.600 -0.035 0.000 0.994 110 E CA 1.239 57.634 56.400 -0.008 0.000 0.801 110 E CB -0.294 29.403 29.700 -0.005 0.000 0.743 110 E HN 0.633 nan 8.360 nan 0.000 0.453 111 L N 1.041 122.228 121.223 -0.060 0.000 2.465 111 L HA -0.081 4.259 4.340 -0.000 0.000 0.224 111 L C 2.586 179.398 176.870 -0.095 0.000 1.145 111 L CA 1.004 55.783 54.840 -0.101 0.000 0.834 111 L CB -0.648 41.355 42.059 -0.093 0.000 0.944 111 L HN 0.298 nan 8.230 nan 0.000 0.451 112 T N -2.899 111.621 114.554 -0.058 0.000 2.897 112 T HA -0.153 4.197 4.350 -0.000 0.000 0.271 112 T C 1.811 176.490 174.700 -0.036 0.000 1.084 112 T CA 1.016 63.089 62.100 -0.045 0.000 1.123 112 T CB -0.175 68.676 68.868 -0.028 0.000 0.865 112 T HN 0.334 nan 8.240 nan 0.000 0.496 113 A N 0.867 123.669 122.820 -0.030 0.000 2.119 113 A HA 0.435 4.755 4.320 -0.000 0.000 0.216 113 A C 1.116 178.667 177.584 -0.055 0.000 1.152 113 A CA 0.045 52.101 52.037 0.032 0.000 0.708 113 A CB -0.228 18.854 19.000 0.135 0.000 0.805 113 A HN 0.451 nan 8.150 nan 0.000 0.460 114 V N 1.861 121.600 119.914 -0.291 0.000 2.461 114 V HA 0.241 4.361 4.120 -0.000 0.000 0.275 114 V C -2.357 173.621 176.094 -0.193 0.000 1.047 114 V CA -1.749 60.249 62.300 -0.505 0.000 0.955 114 V CB 0.830 32.277 31.823 -0.626 0.000 0.988 114 V HN 0.187 nan 8.190 nan 0.000 0.471 115 P HA 0.093 nan 4.420 nan 0.000 0.267 115 P C 0.429 177.710 177.300 -0.032 0.000 1.200 115 P CA -0.109 62.979 63.100 -0.020 0.000 0.772 115 P CB 0.590 32.312 31.700 0.037 0.000 0.855 116 D N 1.048 121.439 120.400 -0.015 0.000 2.133 116 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 116 D C 1.116 177.416 176.300 0.000 0.000 1.001 116 D CA 1.590 55.583 54.000 -0.013 0.000 0.844 116 D CB -0.343 40.453 40.800 -0.005 0.000 0.944 116 D HN 0.425 nan 8.370 nan 0.000 0.447 117 D N -0.455 119.952 120.400 0.012 0.000 2.178 117 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 117 D C 2.094 178.409 176.300 0.026 0.000 0.974 117 D CA 0.520 54.534 54.000 0.023 0.000 0.841 117 D CB -0.046 40.770 40.800 0.028 0.000 0.953 117 D HN 0.054 nan 8.370 nan 0.000 0.478 118 R N 0.706 121.215 120.500 0.015 0.000 2.090 118 R HA -0.008 4.332 4.340 -0.000 0.000 0.228 118 R C 2.048 178.346 176.300 -0.003 0.000 1.110 118 R CA 0.576 56.683 56.100 0.012 0.000 0.973 118 R CB -0.543 29.760 30.300 0.004 0.000 0.869 118 R HN 0.027 nan 8.270 nan 0.000 0.440 119 I N 0.814 121.369 120.570 -0.025 0.000 2.118 119 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 119 I C 2.145 178.298 176.117 0.060 0.000 1.070 119 I CA 1.527 62.822 61.300 -0.008 0.000 1.327 119 I CB -0.978 37.004 38.000 -0.031 0.000 1.034 119 I HN 0.239 nan 8.210 nan 0.000 0.405 120 L N 0.157 121.419 121.223 0.065 0.000 2.083 120 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 120 L C 2.498 179.442 176.870 0.123 0.000 1.083 120 L CA 1.256 56.169 54.840 0.122 0.000 0.752 120 L CB -0.509 41.602 42.059 0.087 0.000 0.899 120 L HN 0.267 nan 8.230 nan 0.000 0.433 121 E N 0.205 120.449 120.200 0.073 0.000 2.058 121 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 121 E C 2.261 178.893 176.600 0.053 0.000 0.997 121 E CA 1.386 57.819 56.400 0.055 0.000 0.801 121 E CB -0.096 29.631 29.700 0.044 0.000 0.746 121 E HN 0.473 nan 8.360 nan 0.000 0.450 122 I N 0.151 120.761 120.570 0.066 0.000 2.252 122 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 122 I C 2.381 178.559 176.117 0.102 0.000 1.102 122 I CA 0.846 62.186 61.300 0.067 0.000 1.385 122 I CB -0.292 37.744 38.000 0.060 0.000 1.064 122 I HN 0.169 nan 8.210 nan 0.000 0.414 123 Y N 2.386 122.703 120.300 0.029 0.000 2.128 123 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 123 Y C 2.450 178.379 175.900 0.049 0.000 1.154 123 Y CA 2.064 60.190 58.100 0.043 0.000 1.149 123 Y CB -0.725 37.753 38.460 0.030 0.000 0.976 123 Y HN 0.231 nan 8.280 nan 0.000 0.505 124 N N 0.726 119.310 118.700 -0.193 0.000 2.223 124 N HA -0.180 4.560 4.740 -0.000 0.000 0.185 124 N C 1.869 177.267 175.510 -0.187 0.000 1.016 124 N CA 1.295 54.162 53.050 -0.306 0.000 0.863 124 N CB -0.317 38.113 38.487 -0.095 0.000 0.983 124 N HN 0.510 nan 8.380 nan 0.000 0.429 125 A N 0.857 123.629 122.820 -0.080 0.000 2.024 125 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 125 A C 1.994 179.572 177.584 -0.010 0.000 1.164 125 A CA 0.782 52.803 52.037 -0.027 0.000 0.643 125 A CB -0.353 18.647 19.000 0.000 0.000 0.806 125 A HN 0.304 nan 8.150 nan 0.000 0.451 126 L N -0.581 120.623 121.223 -0.032 0.000 2.509 126 L HA 0.156 4.496 4.340 -0.000 0.000 0.222 126 L C 1.182 178.109 176.870 0.094 0.000 1.123 126 L CA 0.632 55.513 54.840 0.068 0.000 0.856 126 L CB -0.874 41.230 42.059 0.075 0.000 0.985 126 L HN 0.321 nan 8.230 nan 0.000 0.456 127 R N 0.460 120.891 120.500 -0.115 0.000 2.641 127 R HA 0.171 4.511 4.340 -0.000 0.000 0.269 127 R C -2.061 174.141 176.300 -0.163 0.000 1.074 127 R CA -1.697 54.303 56.100 -0.168 0.000 1.133 127 R CB -0.417 29.729 30.300 -0.258 0.000 1.029 127 R HN -0.048 nan 8.270 nan 0.000 0.488 128 P HA -0.074 nan 4.420 nan 0.000 0.266 128 P C -0.907 176.163 177.300 -0.383 0.000 1.195 128 P CA 0.357 63.102 63.100 -0.591 0.000 0.768 128 P CB 0.174 31.397 31.700 -0.795 0.000 0.838 129 Y N -0.093 120.162 120.300 -0.075 0.000 4.881 129 Y HA -0.268 4.282 4.550 -0.000 0.000 0.241 129 Y C 1.632 177.523 175.900 -0.015 0.000 0.985 129 Y CA 0.596 58.673 58.100 -0.038 0.000 1.976 129 Y CB -2.084 36.350 38.460 -0.043 0.000 1.528 129 Y HN 0.418 nan 8.280 nan 0.000 0.581 130 R N -0.042 120.502 120.500 0.074 0.000 2.100 130 R HA 0.216 4.556 4.340 -0.000 0.000 0.220 130 R C 0.713 177.048 176.300 0.059 0.000 1.091 130 R CA 0.952 57.084 56.100 0.054 0.000 0.986 130 R CB 0.039 30.344 30.300 0.008 0.000 0.888 130 R HN 0.242 nan 8.270 nan 0.000 0.444 131 S N 0.127 115.871 115.700 0.074 0.000 2.607 131 S HA 0.355 4.825 4.470 -0.000 0.000 0.303 131 S C -0.064 174.580 174.600 0.073 0.000 1.086 131 S CA -0.714 57.524 58.200 0.064 0.000 0.995 131 S CB 2.503 65.735 63.200 0.054 0.000 1.084 131 S HN 0.330 nan 8.310 nan 0.000 0.507 132 T N -0.874 113.711 114.554 0.050 0.000 2.902 132 T HA 0.414 4.764 4.350 -0.000 0.000 0.280 132 T C 1.104 175.826 174.700 0.037 0.000 0.992 132 T CA -0.695 61.433 62.100 0.048 0.000 1.015 132 T CB 0.862 69.750 68.868 0.034 0.000 1.044 132 T HN 0.516 nan 8.240 nan 0.000 0.520 133 K N 0.072 120.493 120.400 0.034 0.000 2.044 133 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 133 K C 2.032 178.633 176.600 0.001 0.000 1.049 133 K CA 1.833 58.128 56.287 0.014 0.000 0.927 133 K CB -0.262 32.247 32.500 0.015 0.000 0.713 133 K HN 0.667 nan 8.250 nan 0.000 0.443 134 E N 1.005 121.209 120.200 0.008 0.000 2.118 134 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 134 E C 1.688 178.291 176.600 0.004 0.000 0.992 134 E CA 1.396 57.798 56.400 0.005 0.000 0.804 134 E CB 0.012 29.717 29.700 0.008 0.000 0.741 134 E HN 0.355 nan 8.360 nan 0.000 0.458 135 E N -0.357 119.848 120.200 0.009 0.000 2.110 135 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 135 E C 2.156 178.757 176.600 0.001 0.000 0.988 135 E CA 0.825 57.231 56.400 0.010 0.000 0.804 135 E CB -0.103 29.607 29.700 0.017 0.000 0.745 135 E HN 0.255 nan 8.360 nan 0.000 0.458 136 L N 0.641 121.855 121.223 -0.014 0.000 2.056 136 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 136 L C 2.414 179.264 176.870 -0.033 0.000 1.078 136 L CA 0.839 55.654 54.840 -0.042 0.000 0.749 136 L CB -0.384 41.615 42.059 -0.100 0.000 0.901 136 L HN 0.194 nan 8.230 nan 0.000 0.433 137 L N -0.374 120.833 121.223 -0.026 0.000 2.131 137 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 137 L C 2.800 179.670 176.870 -0.000 0.000 1.092 137 L CA 1.051 55.881 54.840 -0.016 0.000 0.759 137 L CB -0.746 41.305 42.059 -0.013 0.000 0.903 137 L HN 0.255 nan 8.230 nan 0.000 0.435 138 A N 0.174 122.997 122.820 0.005 0.000 1.970 138 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 138 A C 2.202 179.802 177.584 0.027 0.000 1.170 138 A CA 0.898 52.944 52.037 0.015 0.000 0.645 138 A CB -0.425 18.585 19.000 0.016 0.000 0.816 138 A HN 0.295 nan 8.150 nan 0.000 0.447 139 I N -0.046 120.540 120.570 0.026 0.000 2.208 139 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 139 I C 2.979 179.127 176.117 0.052 0.000 1.097 139 I CA 1.125 62.451 61.300 0.043 0.000 1.363 139 I CB -0.272 37.746 38.000 0.031 0.000 1.051 139 I HN 0.365 nan 8.210 nan 0.000 0.413 140 A N 0.454 123.293 122.820 0.032 0.000 1.883 140 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 140 A C 1.992 179.603 177.584 0.044 0.000 1.186 140 A CA 2.182 54.240 52.037 0.036 0.000 0.624 140 A CB -0.676 18.332 19.000 0.013 0.000 0.822 140 A HN 0.364 nan 8.150 nan 0.000 0.444 141 D N -0.424 119.995 120.400 0.032 0.000 2.123 141 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 141 D C 1.599 177.924 176.300 0.041 0.000 0.992 141 D CA 1.741 55.758 54.000 0.029 0.000 0.833 141 D CB -0.429 40.382 40.800 0.017 0.000 0.954 141 D HN 0.590 nan 8.370 nan 0.000 0.455 142 D N 0.046 120.480 120.400 0.057 0.000 2.117 142 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 142 D C 2.316 178.710 176.300 0.157 0.000 0.982 142 D CA 0.490 54.537 54.000 0.078 0.000 0.828 142 D CB -0.111 40.748 40.800 0.099 0.000 0.967 142 D HN 0.078 nan 8.370 nan 0.000 0.464 143 L N 0.290 121.624 121.223 0.185 0.000 1.990 143 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 143 L C 2.609 179.594 176.870 0.191 0.000 1.072 143 L CA 1.625 56.608 54.840 0.238 0.000 0.755 143 L CB -0.483 41.652 42.059 0.127 0.000 0.889 143 L HN 0.189 nan 8.230 nan 0.000 0.432 144 E N -0.377 119.885 120.200 0.105 0.000 2.017 144 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 144 E C 2.273 178.897 176.600 0.040 0.000 0.997 144 E CA 1.703 58.144 56.400 0.068 0.000 0.804 144 E CB 0.047 29.773 29.700 0.044 0.000 0.757 144 E HN 0.512 nan 8.360 nan 0.000 0.448 145 S N -0.061 115.648 115.700 0.015 0.000 2.436 145 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 145 S C 1.952 176.503 174.600 -0.081 0.000 1.014 145 S CA 0.590 58.776 58.200 -0.023 0.000 0.950 145 S CB 0.055 63.241 63.200 -0.024 0.000 0.784 145 S HN 0.114 nan 8.310 nan 0.000 0.504 146 R N -0.589 119.823 120.500 -0.146 0.000 2.128 146 R HA 0.198 4.538 4.340 -0.000 0.000 0.211 146 R C 0.765 176.777 176.300 -0.481 0.000 1.067 146 R CA 0.747 56.607 56.100 -0.400 0.000 1.010 146 R CB 0.073 29.976 30.300 -0.661 0.000 0.922 146 R HN 0.570 nan 8.270 nan 0.000 0.457 147 Y N -0.460 119.844 120.300 0.007 0.000 2.500 147 Y HA 0.243 4.793 4.550 -0.000 0.000 0.246 147 Y C -0.083 175.820 175.900 0.005 0.000 1.146 147 Y CA -0.569 57.535 58.100 0.006 0.000 1.230 147 Y CB 0.959 39.423 38.460 0.008 0.000 1.214 147 Y HN -0.016 nan 8.280 nan 0.000 0.526 148 Q N -0.263 119.604 119.800 0.112 0.000 2.481 148 Q HA -0.225 4.115 4.340 -0.000 0.000 0.258 148 Q C 0.432 176.480 176.000 0.080 0.000 0.961 148 Q CA 0.848 56.694 55.803 0.072 0.000 1.121 148 Q CB -1.849 26.919 28.738 0.049 0.000 1.503 148 Q HN 0.467 nan 8.270 nan 0.000 0.544 149 A N 1.106 123.993 122.820 0.112 0.000 3.063 149 A HA 0.196 4.516 4.320 -0.000 0.000 0.263 149 A C 1.372 178.992 177.584 0.060 0.000 1.736 149 A CA 0.174 52.257 52.037 0.077 0.000 1.408 149 A CB -0.133 18.913 19.000 0.077 0.000 1.108 149 A HN 0.382 nan 8.150 nan 0.000 0.621 150 K N 0.736 121.165 120.400 0.048 0.000 2.155 150 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 150 K C 1.213 177.840 176.600 0.046 0.000 1.052 150 K CA 1.245 57.558 56.287 0.044 0.000 0.948 150 K CB -0.339 32.181 32.500 0.033 0.000 0.728 150 K HN 0.589 nan 8.250 nan 0.000 0.448 151 I N 1.738 122.330 120.570 0.038 0.000 2.202 151 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 151 I C 2.481 178.637 176.117 0.065 0.000 1.091 151 I CA 0.958 62.283 61.300 0.042 0.000 1.368 151 I CB -0.454 37.555 38.000 0.016 0.000 1.058 151 I HN 0.215 nan 8.210 nan 0.000 0.410 152 C N 0.810 120.134 119.300 0.039 0.000 2.440 152 C HA -0.067 4.393 4.460 -0.000 0.000 0.278 152 C C 3.210 178.275 174.990 0.126 0.000 1.295 152 C CA 0.698 59.752 59.018 0.060 0.000 1.738 152 C CB -1.239 26.502 27.740 0.001 0.000 1.987 152 C HN 0.588 nan 8.230 nan 0.000 0.492 153 A N 0.900 123.773 122.820 0.088 0.000 1.883 153 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 153 A C 2.394 180.023 177.584 0.075 0.000 1.186 153 A CA 2.256 54.340 52.037 0.077 0.000 0.624 153 A CB -0.988 18.048 19.000 0.060 0.000 0.822 153 A HN 0.580 nan 8.150 nan 0.000 0.444 154 A N -1.383 121.486 122.820 0.082 0.000 1.908 154 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 154 A C 2.056 179.694 177.584 0.090 0.000 1.181 154 A CA 1.666 53.745 52.037 0.070 0.000 0.627 154 A CB -0.733 18.308 19.000 0.069 0.000 0.818 154 A HN 0.665 nan 8.150 nan 0.000 0.445 155 F N 0.609 120.547 119.950 -0.021 0.000 2.095 155 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 155 F C 2.271 178.035 175.800 -0.059 0.000 1.104 155 F CA 2.070 60.052 58.000 -0.030 0.000 1.232 155 F CB -0.242 38.748 39.000 -0.017 0.000 0.987 155 F HN 0.034 nan 8.300 nan 0.000 0.475 156 V N 0.726 120.689 119.914 0.081 0.000 2.427 156 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 156 V C 2.413 178.418 176.094 -0.149 0.000 1.051 156 V CA 2.019 64.278 62.300 -0.069 0.000 1.048 156 V CB -0.636 31.198 31.823 0.017 0.000 0.666 156 V HN 0.273 nan 8.190 nan 0.000 0.456 157 R N -0.145 120.304 120.500 -0.084 0.000 2.115 157 R HA -0.170 4.170 4.340 -0.000 0.000 0.230 157 R C 2.344 178.566 176.300 -0.130 0.000 1.111 157 R CA 1.472 57.517 56.100 -0.092 0.000 0.976 157 R CB -0.269 30.006 30.300 -0.042 0.000 0.870 157 R HN 0.642 nan 8.270 nan 0.000 0.445 158 E N 1.024 121.136 120.200 -0.147 0.000 2.058 158 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 158 E C 1.945 178.398 176.600 -0.246 0.000 0.997 158 E CA 1.371 57.669 56.400 -0.170 0.000 0.801 158 E CB -0.050 29.543 29.700 -0.178 0.000 0.746 158 E HN 0.349 nan 8.360 nan 0.000 0.450 159 A N 1.169 123.745 122.820 -0.406 0.000 1.933 159 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 159 A C 2.406 179.619 177.584 -0.618 0.000 1.175 159 A CA 1.871 53.554 52.037 -0.590 0.000 0.628 159 A CB -0.814 17.650 19.000 -0.895 0.000 0.814 159 A HN 0.441 nan 8.150 nan 0.000 0.444 160 A N -1.008 121.549 122.820 -0.437 0.000 1.883 160 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 160 A C 2.323 179.848 177.584 -0.098 0.000 1.186 160 A CA 2.413 54.297 52.037 -0.256 0.000 0.624 160 A CB -1.343 17.563 19.000 -0.157 0.000 0.822 160 A HN 0.424 nan 8.150 nan 0.000 0.444 161 T N 0.275 114.774 114.554 -0.090 0.000 2.746 161 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 161 T C 1.739 176.443 174.700 0.007 0.000 1.039 161 T CA 1.495 63.575 62.100 -0.033 0.000 1.142 161 T CB -0.320 68.525 68.868 -0.038 0.000 0.866 161 T HN 0.368 nan 8.240 nan 0.000 0.444 162 L N -0.560 120.670 121.223 0.013 0.000 2.240 162 L HA 0.023 4.363 4.340 -0.000 0.000 0.211 162 L C 2.246 179.218 176.870 0.171 0.000 1.106 162 L CA 0.798 55.680 54.840 0.071 0.000 0.793 162 L CB -0.444 41.648 42.059 0.054 0.000 0.927 162 L HN 0.237 nan 8.230 nan 0.000 0.446 163 Y N -0.385 119.874 120.300 -0.067 0.000 2.352 163 Y HA -0.155 4.395 4.550 -0.000 0.000 0.292 163 Y C 2.472 178.351 175.900 -0.035 0.000 1.136 163 Y CA 0.349 58.410 58.100 -0.064 0.000 1.227 163 Y CB -0.903 37.512 38.460 -0.075 0.000 0.991 163 Y HN -0.106 nan 8.280 nan 0.000 0.545 164 V N 0.153 120.147 119.914 0.132 0.000 2.237 164 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 164 V C 2.105 178.228 176.094 0.049 0.000 1.046 164 V CA 2.091 64.434 62.300 0.072 0.000 1.007 164 V CB -0.546 31.304 31.823 0.045 0.000 0.638 164 V HN 0.362 nan 8.190 nan 0.000 0.445 165 E N 0.016 120.240 120.200 0.041 0.000 2.085 165 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 165 E C 2.082 178.692 176.600 0.016 0.000 0.994 165 E CA 0.966 57.381 56.400 0.024 0.000 0.801 165 E CB -0.159 29.552 29.700 0.019 0.000 0.743 165 E HN 0.367 nan 8.360 nan 0.000 0.453 166 R N 0.576 121.082 120.500 0.010 0.000 2.359 166 R HA 0.127 4.467 4.340 -0.000 0.000 0.231 166 R C -0.140 176.145 176.300 -0.024 0.000 0.913 166 R CA -0.024 56.065 56.100 -0.017 0.000 1.075 166 R CB 0.029 30.301 30.300 -0.046 0.000 1.087 166 R HN 0.122 nan 8.270 nan 0.000 0.515 167 K N 1.434 121.836 120.400 0.003 0.000 3.939 167 K HA -0.144 4.176 4.320 -0.000 0.000 0.281 167 K C -0.155 176.461 176.600 0.027 0.000 0.981 167 K CA 0.462 56.771 56.287 0.038 0.000 0.833 167 K CB -0.532 32.003 32.500 0.059 0.000 1.501 167 K HN 0.007 nan 8.250 nan 0.000 0.445 168 K N 0.541 120.871 120.400 -0.116 0.000 2.592 168 K HA 0.263 4.583 4.320 -0.000 0.000 0.203 168 K C 0.452 176.904 176.600 -0.247 0.000 1.070 168 K CA -0.046 55.988 56.287 -0.421 0.000 1.062 168 K CB 0.503 32.502 32.500 -0.835 0.000 0.814 168 K HN 0.276 nan 8.250 nan 0.000 0.502 169 L N 0.871 122.128 121.223 0.058 0.000 2.416 169 L HA 0.336 4.676 4.340 -0.000 0.000 0.262 169 L C 0.840 177.834 176.870 0.208 0.000 1.093 169 L CA -0.841 54.081 54.840 0.136 0.000 0.801 169 L CB 0.665 42.799 42.059 0.125 0.000 1.191 169 L HN -0.038 nan 8.230 nan 0.000 0.459 170 K N 0.454 120.946 120.400 0.153 0.000 2.530 170 K HA 0.017 4.337 4.320 -0.000 0.000 0.280 170 K C 0.933 177.587 176.600 0.089 0.000 1.004 170 K CA 1.194 57.558 56.287 0.128 0.000 1.071 170 K CB 0.069 32.616 32.500 0.079 0.000 0.876 170 K HN 0.828 nan 8.250 nan 0.000 0.487 171 G N 3.540 112.363 108.800 0.040 0.000 2.225 171 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 171 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 171 G C 0.382 175.265 174.900 -0.028 0.000 0.988 171 G CA 0.359 45.454 45.100 -0.008 0.000 0.625 171 G HN 0.779 nan 8.290 nan 0.000 0.527 172 D N 1.733 122.150 120.400 0.028 0.000 2.340 172 D HA 0.131 4.771 4.640 -0.000 0.000 0.220 172 D C 1.173 177.378 176.300 -0.159 0.000 1.039 172 D CA 0.800 54.818 54.000 0.030 0.000 0.866 172 D CB 0.095 41.014 40.800 0.198 0.000 0.913 172 D HN 0.741 nan 8.370 nan 0.000 0.523 173 D N 0.000 120.072 120.400 -0.547 0.000 6.856 173 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 173 D CA 0.000 53.532 54.000 -0.780 0.000 0.868 173 D CB 0.000 39.994 40.800 -1.343 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683