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 1hda_1_B 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 0.000 176.265 176.300 -0.058 0.000 1.140 2 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 2 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 3 L N 1.896 123.076 121.223 -0.072 0.000 2.468 3 L HA 0.422 4.761 4.340 -0.001 0.000 0.253 3 L C 1.063 177.897 176.870 -0.061 0.000 1.237 3 L CA -0.158 54.638 54.840 -0.073 0.000 0.823 3 L CB -0.119 41.881 42.059 -0.099 0.000 1.124 3 L HN 0.338 nan 8.230 nan 0.000 0.504 4 T N -2.245 112.276 114.554 -0.056 0.000 2.816 4 T HA 0.417 4.766 4.350 -0.001 0.000 0.282 4 T C 1.081 175.753 174.700 -0.046 0.000 0.993 4 T CA -0.235 61.838 62.100 -0.045 0.000 0.994 4 T CB 1.224 70.070 68.868 -0.038 0.000 1.025 4 T HN 0.640 nan 8.240 nan 0.000 0.529 5 A N 0.917 123.715 122.820 -0.037 0.000 1.972 5 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 5 A C 2.305 179.870 177.584 -0.030 0.000 1.169 5 A CA 1.381 53.398 52.037 -0.034 0.000 0.635 5 A CB -0.707 18.276 19.000 -0.027 0.000 0.810 5 A HN 0.934 nan 8.150 nan 0.000 0.446 6 E N 0.439 120.622 120.200 -0.028 0.000 2.112 6 E HA -0.160 4.190 4.350 -0.001 0.000 0.190 6 E C 1.550 178.132 176.600 -0.029 0.000 0.979 6 E CA 1.171 57.558 56.400 -0.022 0.000 0.814 6 E CB -0.550 29.138 29.700 -0.020 0.000 0.762 6 E HN 0.787 nan 8.360 nan 0.000 0.460 7 E N 1.372 121.545 120.200 -0.045 0.000 2.072 7 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 7 E C 2.153 178.706 176.600 -0.079 0.000 0.982 7 E CA 0.721 57.082 56.400 -0.065 0.000 0.803 7 E CB -0.024 29.629 29.700 -0.079 0.000 0.755 7 E HN 0.108 nan 8.360 nan 0.000 0.453 8 K N 0.855 121.210 120.400 -0.075 0.000 2.063 8 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 8 K C 2.159 178.731 176.600 -0.047 0.000 1.048 8 K CA 1.209 57.447 56.287 -0.081 0.000 0.928 8 K CB -0.116 32.340 32.500 -0.073 0.000 0.713 8 K HN 0.077 nan 8.250 nan 0.000 0.442 9 A N 1.015 123.820 122.820 -0.025 0.000 1.902 9 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 9 A C 2.308 179.912 177.584 0.034 0.000 1.181 9 A CA 1.971 54.010 52.037 0.005 0.000 0.623 9 A CB -0.678 18.325 19.000 0.004 0.000 0.818 9 A HN 0.473 nan 8.150 nan 0.000 0.443 10 A N -0.802 122.033 122.820 0.025 0.000 1.873 10 A HA 0.011 4.330 4.320 -0.001 0.000 0.215 10 A C 2.267 179.928 177.584 0.128 0.000 1.186 10 A CA 1.747 53.821 52.037 0.062 0.000 0.616 10 A CB -0.979 18.031 19.000 0.017 0.000 0.823 10 A HN 0.375 nan 8.150 nan 0.000 0.442 11 V N -0.466 119.471 119.914 0.039 0.000 2.358 11 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 11 V C 2.788 179.023 176.094 0.235 0.000 1.047 11 V CA 2.521 64.838 62.300 0.029 0.000 1.035 11 V CB -0.958 30.655 31.823 -0.351 0.000 0.658 11 V HN 0.625 nan 8.190 nan 0.000 0.452 12 T N 0.179 114.812 114.554 0.131 0.000 2.652 12 T HA -0.224 4.126 4.350 -0.001 0.000 0.267 12 T C 2.004 176.849 174.700 0.243 0.000 1.039 12 T CA 1.859 64.059 62.100 0.167 0.000 1.153 12 T CB -0.448 68.461 68.868 0.067 0.000 0.863 12 T HN 0.585 nan 8.240 nan 0.000 0.428 13 A N 0.686 123.624 122.820 0.197 0.000 1.902 13 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 13 A C 2.048 179.768 177.584 0.226 0.000 1.181 13 A CA 1.573 53.717 52.037 0.178 0.000 0.623 13 A CB -0.977 18.109 19.000 0.143 0.000 0.818 13 A HN 0.526 nan 8.150 nan 0.000 0.443 14 F N -0.866 119.191 119.950 0.178 0.000 2.113 14 F HA -0.167 4.359 4.527 -0.001 0.000 0.297 14 F C 2.213 178.112 175.800 0.165 0.000 1.103 14 F CA 1.725 59.817 58.000 0.154 0.000 1.248 14 F CB -0.354 38.789 39.000 0.240 0.000 0.999 14 F HN 0.524 nan 8.300 nan 0.000 0.475 15 W N 1.563 123.011 121.300 0.246 0.000 2.342 15 W HA -0.172 4.488 4.660 -0.000 0.000 0.297 15 W C 2.121 178.644 176.519 0.006 0.000 1.213 15 W CA 1.476 58.921 57.345 0.166 0.000 1.251 15 W CB -0.864 28.795 29.460 0.332 0.000 1.136 15 W HN 0.197 nan 8.180 nan 0.000 0.526 16 G N 0.609 109.459 108.800 0.084 0.000 2.527 16 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.219 16 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.219 16 G C 1.430 176.249 174.900 -0.135 0.000 1.117 16 G CA 0.679 45.771 45.100 -0.013 0.000 0.759 16 G HN 0.304 nan 8.290 nan 0.000 0.556 17 K N -0.340 119.916 120.400 -0.241 0.000 2.367 17 K HA 0.203 4.522 4.320 -0.001 0.000 0.194 17 K C 0.205 176.689 176.600 -0.193 0.000 1.027 17 K CA -0.271 55.895 56.287 -0.201 0.000 1.075 17 K CB 1.006 33.388 32.500 -0.197 0.000 0.845 17 K HN 0.129 nan 8.250 nan 0.000 0.529 18 V N 2.754 122.412 119.914 -0.426 0.000 2.555 18 V HA 0.039 4.158 4.120 -0.001 0.000 0.286 18 V C 0.389 176.273 176.094 -0.351 0.000 1.044 18 V CA -0.189 61.846 62.300 -0.442 0.000 1.026 18 V CB 0.876 32.079 31.823 -1.033 0.000 0.981 18 V HN 0.104 nan 8.190 nan 0.000 0.480 19 K N 3.928 124.194 120.400 -0.223 0.000 2.184 19 K HA 0.242 4.561 4.320 -0.001 0.000 0.259 19 K C 0.864 177.367 176.600 -0.162 0.000 1.119 19 K CA -0.256 55.929 56.287 -0.170 0.000 0.991 19 K CB 1.125 33.539 32.500 -0.143 0.000 1.522 19 K HN 0.561 nan 8.250 nan 0.000 0.405 20 V N 2.574 122.394 119.914 -0.158 0.000 2.332 20 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 20 V C 1.557 177.630 176.094 -0.036 0.000 1.055 20 V CA 2.418 64.665 62.300 -0.088 0.000 1.038 20 V CB -0.493 31.323 31.823 -0.011 0.000 0.651 20 V HN 0.762 nan 8.190 nan 0.000 0.450 21 D N -0.434 119.945 120.400 -0.035 0.000 2.117 21 D HA -0.192 4.447 4.640 -0.001 0.000 0.198 21 D C 1.897 178.175 176.300 -0.037 0.000 0.982 21 D CA 1.345 55.332 54.000 -0.023 0.000 0.828 21 D CB -0.358 40.429 40.800 -0.021 0.000 0.967 21 D HN 0.514 nan 8.370 nan 0.000 0.464 22 E N 0.404 120.569 120.200 -0.059 0.000 2.028 22 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 22 E C 2.356 178.913 176.600 -0.071 0.000 0.988 22 E CA 0.970 57.328 56.400 -0.069 0.000 0.799 22 E CB -0.076 29.568 29.700 -0.093 0.000 0.755 22 E HN 0.133 nan 8.360 nan 0.000 0.447 23 V N 1.028 120.893 119.914 -0.083 0.000 2.407 23 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 23 V C 2.283 178.345 176.094 -0.053 0.000 1.055 23 V CA 1.914 64.167 62.300 -0.078 0.000 1.049 23 V CB -0.927 30.836 31.823 -0.101 0.000 0.662 23 V HN 0.406 nan 8.190 nan 0.000 0.455 24 G N 0.250 109.028 108.800 -0.035 0.000 2.453 24 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.215 24 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.215 24 G C 1.656 176.543 174.900 -0.022 0.000 1.201 24 G CA 0.945 46.036 45.100 -0.016 0.000 0.784 24 G HN 0.565 nan 8.290 nan 0.000 0.545 25 G N 0.147 108.933 108.800 -0.023 0.000 2.418 25 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 25 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 25 G C 1.567 176.448 174.900 -0.031 0.000 1.158 25 G CA 1.227 46.315 45.100 -0.020 0.000 0.771 25 G HN 0.528 nan 8.290 nan 0.000 0.545 26 E N 0.355 120.530 120.200 -0.042 0.000 2.031 26 E HA -0.071 4.278 4.350 -0.001 0.000 0.193 26 E C 2.859 179.432 176.600 -0.045 0.000 0.994 26 E CA 0.970 57.341 56.400 -0.048 0.000 0.800 26 E CB -0.218 29.447 29.700 -0.059 0.000 0.752 26 E HN 0.327 nan 8.360 nan 0.000 0.447 27 A N 1.129 123.922 122.820 -0.044 0.000 1.865 27 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 27 A C 2.170 179.738 177.584 -0.028 0.000 1.191 27 A CA 1.514 53.528 52.037 -0.038 0.000 0.623 27 A CB -0.865 18.106 19.000 -0.048 0.000 0.826 27 A HN 0.372 nan 8.150 nan 0.000 0.444 28 L N 0.093 121.299 121.223 -0.029 0.000 2.012 28 L HA -0.059 4.281 4.340 -0.001 0.000 0.210 28 L C 2.452 179.286 176.870 -0.061 0.000 1.073 28 L CA 2.431 57.248 54.840 -0.039 0.000 0.748 28 L CB -1.083 40.956 42.059 -0.034 0.000 0.891 28 L HN 0.336 nan 8.230 nan 0.000 0.431 29 G N -0.969 107.801 108.800 -0.050 0.000 2.459 29 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.217 29 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.217 29 G C 1.772 176.636 174.900 -0.059 0.000 1.183 29 G CA 0.872 45.941 45.100 -0.051 0.000 0.776 29 G HN 0.384 nan 8.290 nan 0.000 0.552 30 R N -0.531 119.936 120.500 -0.055 0.000 2.096 30 R HA -0.001 4.338 4.340 -0.001 0.000 0.235 30 R C 2.512 178.764 176.300 -0.079 0.000 1.127 30 R CA 1.098 57.157 56.100 -0.069 0.000 0.968 30 R CB -0.473 29.792 30.300 -0.059 0.000 0.861 30 R HN 0.391 nan 8.270 nan 0.000 0.440 31 L N 0.608 121.811 121.223 -0.033 0.000 2.012 31 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 31 L C 1.729 178.571 176.870 -0.046 0.000 1.073 31 L CA 1.736 56.587 54.840 0.018 0.000 0.748 31 L CB -0.347 41.739 42.059 0.044 0.000 0.891 31 L HN 0.092 nan 8.230 nan 0.000 0.431 32 L N -1.166 120.015 121.223 -0.069 0.000 2.275 32 L HA -0.090 4.249 4.340 -0.001 0.000 0.215 32 L C 2.344 179.148 176.870 -0.109 0.000 1.119 32 L CA 1.091 55.884 54.840 -0.078 0.000 0.790 32 L CB -0.990 41.028 42.059 -0.069 0.000 0.919 32 L HN 0.167 nan 8.230 nan 0.000 0.443 33 V N -1.905 117.934 119.914 -0.126 0.000 2.426 33 V HA -0.098 4.021 4.120 -0.001 0.000 0.242 33 V C 2.293 178.254 176.094 -0.220 0.000 1.036 33 V CA 0.873 63.092 62.300 -0.136 0.000 1.044 33 V CB 0.071 31.831 31.823 -0.106 0.000 0.688 33 V HN 0.149 nan 8.190 nan 0.000 0.462 34 V N -1.294 118.417 119.914 -0.338 0.000 2.548 34 V HA -0.090 4.029 4.120 -0.001 0.000 0.249 34 V C 0.694 176.245 176.094 -0.906 0.000 1.055 34 V CA 1.262 63.197 62.300 -0.608 0.000 1.065 34 V CB -0.575 30.806 31.823 -0.736 0.000 0.681 34 V HN 0.613 nan 8.190 nan 0.000 0.462 35 Y N -0.020 120.026 120.300 -0.423 0.000 2.658 35 Y HA 0.399 4.949 4.550 -0.001 0.000 0.362 35 Y C -1.753 173.587 175.900 -0.933 0.000 1.017 35 Y CA -3.194 54.288 58.100 -1.029 0.000 1.134 35 Y CB 0.324 38.156 38.460 -1.046 0.000 1.144 35 Y HN 0.140 nan 8.280 nan 0.000 0.655 36 P HA -0.196 nan 4.420 nan 0.000 0.219 36 P C 1.239 178.505 177.300 -0.056 0.000 1.146 36 P CA 1.586 64.597 63.100 -0.148 0.000 0.808 36 P CB -0.073 31.621 31.700 -0.010 0.000 0.779 37 W N 0.925 122.273 121.300 0.079 0.000 2.468 37 W HA -0.090 4.569 4.660 -0.002 0.000 0.262 37 W C 1.560 178.098 176.519 0.032 0.000 1.241 37 W CA 1.507 58.870 57.345 0.031 0.000 1.232 37 W CB -2.516 26.957 29.460 0.021 0.000 1.124 37 W HN -0.030 nan 8.180 nan 0.000 0.597 38 T N -1.808 112.646 114.554 -0.168 0.000 3.072 38 T HA -0.140 4.209 4.350 -0.001 0.000 0.266 38 T C 1.533 176.369 174.700 0.225 0.000 1.127 38 T CA 1.352 63.504 62.100 0.087 0.000 1.107 38 T CB -0.499 68.406 68.868 0.062 0.000 0.910 38 T HN 0.460 nan 8.240 nan 0.000 0.513 39 Q N 1.125 120.990 119.800 0.108 0.000 2.291 39 Q HA -0.123 4.216 4.340 -0.001 0.000 0.206 39 Q C 2.562 178.580 176.000 0.030 0.000 0.976 39 Q CA 1.249 57.135 55.803 0.139 0.000 0.875 39 Q CB -0.314 28.463 28.738 0.065 0.000 0.927 39 Q HN 0.770 nan 8.270 nan 0.000 0.450 40 R N -0.066 120.348 120.500 -0.143 0.000 2.139 40 R HA -0.174 4.165 4.340 -0.001 0.000 0.243 40 R C 1.076 177.067 176.300 -0.514 0.000 1.145 40 R CA 1.686 57.571 56.100 -0.358 0.000 0.976 40 R CB -0.527 29.468 30.300 -0.509 0.000 0.866 40 R HN 0.202 nan 8.270 nan 0.000 0.449 41 F N -0.397 119.373 119.950 -0.300 0.000 2.789 41 F HA 0.235 4.761 4.527 -0.001 0.000 0.300 41 F C 0.564 175.758 175.800 -1.011 0.000 1.132 41 F CA 0.030 57.626 58.000 -0.674 0.000 1.404 41 F CB 0.268 38.677 39.000 -0.985 0.000 1.114 41 F HN -0.113 nan 8.300 nan 0.000 0.584 42 F N -0.525 119.305 119.950 -0.201 0.000 2.850 42 F HA 0.270 4.796 4.527 -0.001 0.000 0.329 42 F C 1.468 177.114 175.800 -0.258 0.000 1.182 42 F CA -0.626 57.045 58.000 -0.548 0.000 1.270 42 F CB -0.286 38.227 39.000 -0.811 0.000 0.979 42 F HN -0.179 nan 8.300 nan 0.000 0.506 43 E N 0.343 120.527 120.200 -0.027 0.000 2.160 43 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 43 E C 2.245 178.909 176.600 0.108 0.000 0.991 43 E CA 1.712 58.134 56.400 0.036 0.000 0.810 43 E CB -0.276 29.422 29.700 -0.004 0.000 0.742 43 E HN 0.447 nan 8.360 nan 0.000 0.466 44 S N 0.115 115.899 115.700 0.140 0.000 2.481 44 S HA -0.071 4.398 4.470 -0.001 0.000 0.231 44 S C 1.730 176.557 174.600 0.378 0.000 0.996 44 S CA 0.263 58.596 58.200 0.222 0.000 0.942 44 S CB -0.386 62.939 63.200 0.208 0.000 0.768 44 S HN 0.033 nan 8.310 nan 0.000 0.520 45 F N 3.001 123.012 119.950 0.101 0.000 2.451 45 F HA 0.319 4.845 4.527 -0.001 0.000 0.299 45 F C 1.972 177.806 175.800 0.056 0.000 1.101 45 F CA -0.026 58.027 58.000 0.088 0.000 1.436 45 F CB -1.111 37.959 39.000 0.117 0.000 1.074 45 F HN 0.562 nan 8.300 nan 0.000 0.553 46 G N -0.437 108.502 108.800 0.232 0.000 2.384 46 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.200 46 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.200 46 G C -1.126 173.841 174.900 0.110 0.000 1.205 46 G CA -0.461 44.716 45.100 0.130 0.000 1.116 46 G HN 0.096 nan 8.290 nan 0.000 0.547 47 D N 1.007 121.453 120.400 0.078 0.000 2.358 47 D HA 0.481 5.121 4.640 -0.001 0.000 0.258 47 D C 1.188 177.524 176.300 0.061 0.000 1.223 47 D CA 0.139 54.174 54.000 0.058 0.000 0.886 47 D CB 0.306 41.129 40.800 0.039 0.000 1.120 47 D HN 0.466 nan 8.370 nan 0.000 0.482 48 L N 2.944 124.201 121.223 0.056 0.000 3.229 48 L HA 0.078 4.418 4.340 -0.001 0.000 0.286 48 L C 1.892 178.778 176.870 0.027 0.000 1.239 48 L CA -0.160 54.708 54.840 0.047 0.000 1.035 48 L CB 0.202 42.298 42.059 0.062 0.000 1.408 48 L HN 0.353 nan 8.230 nan 0.000 0.593 49 S N -0.976 114.739 115.700 0.024 0.000 2.402 49 S HA -0.061 4.409 4.470 -0.001 0.000 0.229 49 S C 1.086 175.691 174.600 0.008 0.000 1.021 49 S CA 1.032 59.242 58.200 0.017 0.000 0.974 49 S CB -0.436 62.774 63.200 0.017 0.000 0.800 49 S HN 0.498 nan 8.310 nan 0.000 0.484 50 T N -3.486 111.070 114.554 0.005 0.000 2.916 50 T HA 0.823 5.172 4.350 -0.001 0.000 0.292 50 T C 1.096 175.790 174.700 -0.010 0.000 1.064 50 T CA -0.400 61.697 62.100 -0.003 0.000 1.011 50 T CB 1.446 70.313 68.868 -0.003 0.000 1.152 50 T HN 0.185 nan 8.240 nan 0.000 0.510 51 A N 1.315 124.124 122.820 -0.018 0.000 1.892 51 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 51 A C 1.741 179.313 177.584 -0.021 0.000 1.188 51 A CA 2.475 54.496 52.037 -0.027 0.000 0.631 51 A CB -1.500 17.481 19.000 -0.033 0.000 0.822 51 A HN 0.974 nan 8.150 nan 0.000 0.447 52 D N -0.101 120.289 120.400 -0.017 0.000 2.104 52 D HA -0.028 4.611 4.640 -0.001 0.000 0.194 52 D C 2.228 178.523 176.300 -0.008 0.000 0.994 52 D CA 1.699 55.690 54.000 -0.014 0.000 0.830 52 D CB -0.243 40.550 40.800 -0.012 0.000 0.959 52 D HN 0.480 nan 8.370 nan 0.000 0.452 53 A N 0.361 123.179 122.820 -0.002 0.000 1.908 53 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 53 A C 2.383 179.974 177.584 0.011 0.000 1.181 53 A CA 1.382 53.423 52.037 0.007 0.000 0.627 53 A CB -0.876 18.131 19.000 0.012 0.000 0.818 53 A HN 0.154 nan 8.150 nan 0.000 0.445 54 V N -0.028 119.889 119.914 0.006 0.000 2.270 54 V HA -0.271 3.848 4.120 -0.001 0.000 0.245 54 V C 2.676 178.769 176.094 -0.002 0.000 1.043 54 V CA 1.998 64.302 62.300 0.006 0.000 1.014 54 V CB -0.708 31.108 31.823 -0.011 0.000 0.645 54 V HN 0.508 nan 8.190 nan 0.000 0.447 55 M N 0.253 119.844 119.600 -0.014 0.000 2.159 55 M HA -0.128 4.352 4.480 -0.001 0.000 0.263 55 M C 1.701 177.990 176.300 -0.017 0.000 1.063 55 M CA 1.628 56.916 55.300 -0.021 0.000 1.110 55 M CB -1.662 30.921 32.600 -0.028 0.000 1.374 55 M HN 0.456 nan 8.290 nan 0.000 0.411 56 N N 0.176 118.869 118.700 -0.012 0.000 2.336 56 N HA -0.012 4.727 4.740 -0.001 0.000 0.189 56 N C 0.442 175.947 175.510 -0.009 0.000 1.113 56 N CA -0.217 52.825 53.050 -0.013 0.000 0.858 56 N CB 0.120 38.600 38.487 -0.012 0.000 0.970 56 N HN 0.255 nan 8.380 nan 0.000 0.471 57 N N 2.248 120.948 118.700 -0.000 0.000 2.434 57 N HA -0.003 4.737 4.740 -0.001 0.000 0.268 57 N C -1.642 173.856 175.510 -0.020 0.000 1.256 57 N CA -1.193 51.859 53.050 0.004 0.000 0.914 57 N CB 1.064 39.575 38.487 0.040 0.000 1.088 57 N HN 0.087 nan 8.380 nan 0.000 0.478 58 P HA -0.120 nan 4.420 nan 0.000 0.218 58 P C 0.610 177.846 177.300 -0.107 0.000 1.149 58 P CA 1.439 64.503 63.100 -0.060 0.000 0.817 58 P CB 0.403 32.069 31.700 -0.055 0.000 0.785 59 K N -0.550 119.734 120.400 -0.194 0.000 2.167 59 K HA 0.017 4.336 4.320 -0.001 0.000 0.203 59 K C 2.086 178.486 176.600 -0.333 0.000 1.052 59 K CA 0.665 56.679 56.287 -0.455 0.000 0.956 59 K CB -0.525 31.439 32.500 -0.894 0.000 0.735 59 K HN -0.011 nan 8.250 nan 0.000 0.451 60 V N 1.741 121.636 119.914 -0.032 0.000 2.427 60 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 60 V C 2.203 178.340 176.094 0.071 0.000 1.051 60 V CA 1.654 64.038 62.300 0.141 0.000 1.048 60 V CB -0.295 31.583 31.823 0.091 0.000 0.666 60 V HN 0.196 nan 8.190 nan 0.000 0.456 61 K N 0.547 120.953 120.400 0.011 0.000 1.985 61 K HA -0.117 4.203 4.320 -0.001 0.000 0.210 61 K C 2.202 178.809 176.600 0.012 0.000 1.047 61 K CA 1.780 58.067 56.287 -0.000 0.000 0.932 61 K CB -0.816 31.672 32.500 -0.020 0.000 0.716 61 K HN 0.417 nan 8.250 nan 0.000 0.439 62 A N -0.294 122.527 122.820 0.001 0.000 1.877 62 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 62 A C 2.106 179.743 177.584 0.089 0.000 1.186 62 A CA 2.142 54.191 52.037 0.020 0.000 0.620 62 A CB -0.971 18.018 19.000 -0.019 0.000 0.822 62 A HN 0.522 nan 8.150 nan 0.000 0.443 63 H N -0.410 118.683 119.070 0.037 0.000 2.353 63 H HA -0.019 4.536 4.556 -0.001 0.000 0.300 63 H C 2.221 177.622 175.328 0.121 0.000 1.090 63 H CA 1.696 57.834 56.048 0.150 0.000 1.327 63 H CB -0.585 29.389 29.762 0.354 0.000 1.383 63 H HN 0.367 nan 8.280 nan 0.000 0.508 64 G N 0.421 109.255 108.800 0.056 0.000 2.440 64 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.218 64 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.218 64 G C 1.717 176.608 174.900 -0.015 0.000 1.154 64 G CA 0.898 45.995 45.100 -0.006 0.000 0.767 64 G HN 0.439 nan 8.290 nan 0.000 0.552 65 K N 0.630 121.033 120.400 0.004 0.000 2.032 65 K HA -0.145 4.174 4.320 -0.001 0.000 0.209 65 K C 2.434 179.053 176.600 0.032 0.000 1.048 65 K CA 1.726 58.025 56.287 0.020 0.000 0.927 65 K CB -0.255 32.258 32.500 0.022 0.000 0.712 65 K HN 0.313 nan 8.250 nan 0.000 0.441 66 K N 0.395 120.796 120.400 0.003 0.000 2.009 66 K HA -0.140 4.179 4.320 -0.001 0.000 0.210 66 K C 1.938 178.545 176.600 0.012 0.000 1.049 66 K CA 1.716 58.007 56.287 0.008 0.000 0.929 66 K CB -0.065 32.429 32.500 -0.010 0.000 0.714 66 K HN 0.029 nan 8.250 nan 0.000 0.440 67 V N 1.308 121.174 119.914 -0.080 0.000 2.295 67 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 67 V C 2.306 178.484 176.094 0.141 0.000 1.049 67 V CA 1.380 63.685 62.300 0.009 0.000 1.024 67 V CB -0.419 31.368 31.823 -0.060 0.000 0.648 67 V HN 0.333 nan 8.190 nan 0.000 0.447 68 L N -0.021 121.279 121.223 0.129 0.000 2.156 68 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 68 L C 2.052 179.131 176.870 0.348 0.000 1.095 68 L CA 1.721 56.709 54.840 0.246 0.000 0.770 68 L CB -1.005 41.154 42.059 0.165 0.000 0.914 68 L HN 0.326 nan 8.230 nan 0.000 0.439 69 D N -1.648 118.894 120.400 0.236 0.000 2.144 69 D HA -0.165 4.474 4.640 -0.001 0.000 0.199 69 D C 2.332 178.784 176.300 0.255 0.000 0.984 69 D CA 1.353 55.492 54.000 0.231 0.000 0.834 69 D CB 0.057 40.947 40.800 0.150 0.000 0.955 69 D HN 0.265 nan 8.370 nan 0.000 0.465 70 S N -0.523 115.329 115.700 0.253 0.000 2.368 70 S HA -0.148 4.322 4.470 -0.001 0.000 0.224 70 S C 1.834 176.678 174.600 0.406 0.000 1.029 70 S CA 0.498 58.870 58.200 0.287 0.000 0.988 70 S CB -0.416 62.954 63.200 0.283 0.000 0.838 70 S HN 0.219 nan 8.310 nan 0.000 0.462 71 F N 2.227 122.321 119.950 0.240 0.000 2.095 71 F HA -0.081 4.446 4.527 -0.001 0.000 0.298 71 F C 2.464 178.351 175.800 0.146 0.000 1.104 71 F CA 1.869 59.989 58.000 0.199 0.000 1.232 71 F CB -0.776 38.284 39.000 0.101 0.000 0.987 71 F HN 0.169 nan 8.300 nan 0.000 0.475 72 S N 0.283 116.243 115.700 0.433 0.000 2.402 72 S HA -0.260 4.210 4.470 -0.001 0.000 0.233 72 S C 1.979 176.650 174.600 0.119 0.000 1.030 72 S CA 1.319 59.733 58.200 0.357 0.000 1.003 72 S CB -0.747 62.803 63.200 0.583 0.000 0.813 72 S HN 0.561 nan 8.310 nan 0.000 0.477 73 N N 0.948 119.719 118.700 0.120 0.000 2.166 73 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 73 N C 1.903 177.408 175.510 -0.008 0.000 1.019 73 N CA 1.245 54.326 53.050 0.051 0.000 0.856 73 N CB -0.293 38.200 38.487 0.011 0.000 0.993 73 N HN 0.470 nan 8.380 nan 0.000 0.426 74 G N 0.956 109.704 108.800 -0.087 0.000 2.422 74 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.218 74 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.218 74 G C 1.538 176.308 174.900 -0.216 0.000 1.140 74 G CA 0.238 45.255 45.100 -0.138 0.000 0.775 74 G HN 0.226 nan 8.290 nan 0.000 0.545 75 M N 0.421 119.813 119.600 -0.347 0.000 2.358 75 M HA 0.019 4.498 4.480 -0.001 0.000 0.264 75 M C 1.737 177.902 176.300 -0.225 0.000 1.064 75 M CA 0.961 56.033 55.300 -0.381 0.000 1.093 75 M CB -0.510 31.748 32.600 -0.571 0.000 1.401 75 M HN 0.043 nan 8.290 nan 0.000 0.440 76 K N -0.785 119.497 120.400 -0.197 0.000 2.400 76 K HA 0.052 4.371 4.320 -0.001 0.000 0.194 76 K C 0.240 176.479 176.600 -0.601 0.000 1.033 76 K CA 0.666 56.758 56.287 -0.325 0.000 1.021 76 K CB -0.363 31.936 32.500 -0.335 0.000 0.808 76 K HN 0.461 nan 8.250 nan 0.000 0.505 77 H N -0.407 118.569 119.070 -0.156 0.000 2.676 77 H HA 0.287 4.842 4.556 -0.002 0.000 0.238 77 H C 0.843 176.082 175.328 -0.148 0.000 1.276 77 H CA -0.202 55.755 56.048 -0.152 0.000 0.983 77 H CB -0.021 29.628 29.762 -0.188 0.000 2.000 77 H HN -0.147 nan 8.280 nan 0.000 0.584 78 L N 0.920 122.084 121.223 -0.098 0.000 2.357 78 L HA -0.227 4.112 4.340 -0.001 0.000 0.220 78 L C 1.678 178.503 176.870 -0.075 0.000 1.123 78 L CA 1.604 56.379 54.840 -0.109 0.000 0.782 78 L CB -0.098 41.876 42.059 -0.142 0.000 0.910 78 L HN 0.626 nan 8.230 nan 0.000 0.442 79 D N -1.542 118.826 120.400 -0.053 0.000 2.240 79 D HA -0.117 4.523 4.640 -0.001 0.000 0.206 79 D C 0.667 176.945 176.300 -0.037 0.000 0.963 79 D CA 0.461 54.435 54.000 -0.043 0.000 0.863 79 D CB 0.001 40.778 40.800 -0.037 0.000 0.973 79 D HN 0.187 nan 8.370 nan 0.000 0.501 80 D N -0.060 120.326 120.400 -0.024 0.000 2.613 80 D HA 0.212 4.852 4.640 -0.001 0.000 0.312 80 D C 1.221 177.473 176.300 -0.080 0.000 1.202 80 D CA -0.331 53.636 54.000 -0.054 0.000 0.825 80 D CB 0.206 40.970 40.800 -0.060 0.000 1.113 80 D HN -0.041 nan 8.370 nan 0.000 0.502 81 L N 0.853 122.045 121.223 -0.052 0.000 2.093 81 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 81 L C 2.367 179.244 176.870 0.012 0.000 1.085 81 L CA 0.719 55.565 54.840 0.009 0.000 0.755 81 L CB -0.173 41.915 42.059 0.048 0.000 0.904 81 L HN 0.220 nan 8.230 nan 0.000 0.435 82 K N 0.217 120.571 120.400 -0.077 0.000 2.009 82 K HA -0.155 4.164 4.320 -0.001 0.000 0.210 82 K C 2.097 178.624 176.600 -0.121 0.000 1.049 82 K CA 1.677 57.868 56.287 -0.160 0.000 0.929 82 K CB -0.696 31.604 32.500 -0.335 0.000 0.714 82 K HN 0.400 nan 8.250 nan 0.000 0.440 83 G N 0.887 109.605 108.800 -0.136 0.000 2.418 83 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 83 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 83 G C 1.546 176.327 174.900 -0.200 0.000 1.158 83 G CA 1.361 46.379 45.100 -0.137 0.000 0.771 83 G HN 0.246 nan 8.290 nan 0.000 0.545 84 T N 1.026 115.397 114.554 -0.305 0.000 2.684 84 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 84 T C 1.610 175.981 174.700 -0.548 0.000 1.036 84 T CA 1.108 62.877 62.100 -0.552 0.000 1.148 84 T CB -0.291 68.094 68.868 -0.805 0.000 0.863 84 T HN 0.246 nan 8.240 nan 0.000 0.436 85 F N 0.619 120.494 119.950 -0.125 0.000 2.641 85 F HA 0.567 5.094 4.527 -0.001 0.000 0.302 85 F C 1.983 177.754 175.800 -0.048 0.000 1.098 85 F CA -0.810 57.131 58.000 -0.099 0.000 1.318 85 F CB -0.630 38.284 39.000 -0.145 0.000 1.035 85 F HN 0.084 nan 8.300 nan 0.000 0.551 86 A N 0.675 123.542 122.820 0.077 0.000 1.892 86 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 86 A C 2.507 180.151 177.584 0.100 0.000 1.188 86 A CA 2.124 54.218 52.037 0.096 0.000 0.631 86 A CB -1.067 17.963 19.000 0.050 0.000 0.822 86 A HN 0.327 nan 8.150 nan 0.000 0.447 87 A N -0.773 122.085 122.820 0.063 0.000 1.930 87 A HA 0.021 4.340 4.320 -0.001 0.000 0.217 87 A C 2.172 179.823 177.584 0.113 0.000 1.175 87 A CA 1.429 53.506 52.037 0.066 0.000 0.627 87 A CB -0.510 18.510 19.000 0.033 0.000 0.815 87 A HN 0.472 nan 8.150 nan 0.000 0.443 88 L N -0.710 120.607 121.223 0.156 0.000 2.217 88 L HA -0.104 4.235 4.340 -0.001 0.000 0.211 88 L C 2.894 179.922 176.870 0.264 0.000 1.107 88 L CA 1.219 56.204 54.840 0.242 0.000 0.783 88 L CB -0.229 41.994 42.059 0.273 0.000 0.919 88 L HN 0.543 nan 8.230 nan 0.000 0.442 89 S N -0.241 115.570 115.700 0.185 0.000 2.355 89 S HA -0.239 4.230 4.470 -0.001 0.000 0.222 89 S C 1.896 176.596 174.600 0.167 0.000 1.031 89 S CA 1.413 59.745 58.200 0.220 0.000 0.993 89 S CB -0.100 63.245 63.200 0.241 0.000 0.859 89 S HN 0.385 nan 8.310 nan 0.000 0.453 90 E N 0.059 120.329 120.200 0.116 0.000 2.070 90 E HA -0.202 4.148 4.350 -0.001 0.000 0.197 90 E C 2.135 178.734 176.600 -0.001 0.000 1.004 90 E CA 1.555 57.982 56.400 0.046 0.000 0.805 90 E CB -0.285 29.453 29.700 0.063 0.000 0.744 90 E HN 0.529 nan 8.360 nan 0.000 0.451 91 L N 0.135 121.393 121.223 0.060 0.000 2.027 91 L HA -0.185 4.155 4.340 -0.001 0.000 0.206 91 L C 2.161 178.997 176.870 -0.057 0.000 1.074 91 L CA 1.844 56.690 54.840 0.010 0.000 0.745 91 L CB -0.277 41.813 42.059 0.053 0.000 0.898 91 L HN 0.139 nan 8.230 nan 0.000 0.433 92 H N -1.945 117.121 119.070 -0.008 0.000 2.421 92 H HA -0.189 4.367 4.556 -0.001 0.000 0.298 92 H C 2.296 177.526 175.328 -0.164 0.000 1.087 92 H CA 1.720 57.794 56.048 0.042 0.000 1.330 92 H CB -0.457 29.541 29.762 0.393 0.000 1.388 92 H HN 0.564 nan 8.280 nan 0.000 0.526 93 C N 0.198 119.280 119.300 -0.363 0.000 2.631 93 C HA -0.074 4.385 4.460 -0.001 0.000 0.283 93 C C 2.311 177.032 174.990 -0.448 0.000 1.295 93 C CA 0.886 59.450 59.018 -0.756 0.000 1.697 93 C CB -0.448 26.490 27.740 -1.337 0.000 2.128 93 C HN 0.524 nan 8.230 nan 0.000 0.503 94 D N 0.611 120.817 120.400 -0.324 0.000 2.097 94 D HA -0.064 4.575 4.640 -0.001 0.000 0.197 94 D C 2.161 178.261 176.300 -0.334 0.000 0.984 94 D CA 1.426 55.305 54.000 -0.202 0.000 0.826 94 D CB -0.270 40.502 40.800 -0.047 0.000 0.973 94 D HN 0.463 nan 8.370 nan 0.000 0.460 95 K N -0.218 119.974 120.400 -0.346 0.000 2.190 95 K HA 0.237 4.556 4.320 -0.001 0.000 0.202 95 K C 2.072 178.373 176.600 -0.499 0.000 1.045 95 K CA 0.264 56.352 56.287 -0.332 0.000 0.976 95 K CB -0.117 32.289 32.500 -0.158 0.000 0.849 95 K HN 0.053 nan 8.250 nan 0.000 0.468 96 L N 0.312 121.265 121.223 -0.451 0.000 2.477 96 L HA 0.110 4.449 4.340 -0.001 0.000 0.220 96 L C -0.331 176.392 176.870 -0.245 0.000 1.106 96 L CA 0.010 54.657 54.840 -0.322 0.000 0.851 96 L CB -0.518 41.343 42.059 -0.330 0.000 0.994 96 L HN 0.410 nan 8.230 nan 0.000 0.462 97 H N -0.910 118.152 119.070 -0.014 0.000 2.692 97 H HA -0.110 4.445 4.556 -0.001 0.000 0.316 97 H C -0.226 175.191 175.328 0.149 0.000 1.176 97 H CA 0.140 56.223 56.048 0.059 0.000 1.142 97 H CB -2.145 27.662 29.762 0.074 0.000 1.475 97 H HN 0.088 nan 8.280 nan 0.000 0.423 98 V N 1.556 121.515 119.914 0.075 0.000 2.406 98 V HA 0.037 4.156 4.120 -0.001 0.000 0.272 98 V C 0.987 177.096 176.094 0.026 0.000 1.043 98 V CA -0.500 61.691 62.300 -0.182 0.000 0.915 98 V CB 1.732 33.297 31.823 -0.430 0.000 0.988 98 V HN 0.296 nan 8.190 nan 0.000 0.466 99 D N 7.937 128.377 120.400 0.066 0.000 2.450 99 D HA 0.108 4.747 4.640 -0.001 0.000 0.247 99 D C -1.471 174.626 176.300 -0.339 0.000 1.162 99 D CA -1.775 52.215 54.000 -0.016 0.000 0.879 99 D CB 1.782 42.632 40.800 0.083 0.000 1.163 99 D HN 0.237 nan 8.370 nan 0.000 0.472 100 P HA -0.109 nan 4.420 nan 0.000 0.228 100 P C 0.925 178.027 177.300 -0.331 0.000 1.151 100 P CA 0.553 63.313 63.100 -0.566 0.000 0.770 100 P CB 0.327 31.750 31.700 -0.461 0.000 0.786 101 E N 0.492 120.564 120.200 -0.215 0.000 2.160 101 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 101 E C 1.763 178.296 176.600 -0.111 0.000 0.991 101 E CA 1.181 57.520 56.400 -0.102 0.000 0.810 101 E CB -0.980 28.697 29.700 -0.038 0.000 0.742 101 E HN 0.124 nan 8.360 nan 0.000 0.466 102 N N -0.327 118.248 118.700 -0.207 0.000 2.149 102 N HA -0.157 4.582 4.740 -0.001 0.000 0.188 102 N C 1.484 176.924 175.510 -0.117 0.000 1.019 102 N CA 1.067 54.010 53.050 -0.178 0.000 0.857 102 N CB -0.371 37.956 38.487 -0.266 0.000 0.997 102 N HN 0.232 nan 8.380 nan 0.000 0.426 103 F N 1.615 121.538 119.950 -0.044 0.000 2.186 103 F HA -0.028 4.498 4.527 -0.001 0.000 0.299 103 F C 2.209 177.980 175.800 -0.048 0.000 1.090 103 F CA 0.747 58.707 58.000 -0.067 0.000 1.307 103 F CB -0.470 38.456 39.000 -0.123 0.000 1.019 103 F HN -0.003 nan 8.300 nan 0.000 0.489 104 K N 0.199 120.661 120.400 0.104 0.000 2.062 104 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 104 K C 2.122 178.733 176.600 0.018 0.000 1.051 104 K CA 0.983 57.301 56.287 0.052 0.000 0.941 104 K CB -0.433 32.079 32.500 0.020 0.000 0.719 104 K HN 0.239 nan 8.250 nan 0.000 0.440 105 L N 0.738 121.939 121.223 -0.036 0.000 1.989 105 L HA -0.212 4.127 4.340 -0.001 0.000 0.211 105 L C 2.459 179.334 176.870 0.008 0.000 1.071 105 L CA 0.811 55.584 54.840 -0.112 0.000 0.749 105 L CB -0.462 41.446 42.059 -0.253 0.000 0.890 105 L HN 0.181 nan 8.230 nan 0.000 0.431 106 L N 0.319 121.570 121.223 0.045 0.000 2.083 106 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 106 L C 2.335 179.232 176.870 0.045 0.000 1.083 106 L CA 2.055 56.934 54.840 0.064 0.000 0.752 106 L CB -1.096 41.021 42.059 0.096 0.000 0.899 106 L HN 0.152 nan 8.230 nan 0.000 0.433 107 G N -0.874 107.963 108.800 0.062 0.000 2.418 107 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.217 107 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.217 107 G C 1.452 176.394 174.900 0.070 0.000 1.158 107 G CA 0.825 45.965 45.100 0.066 0.000 0.771 107 G HN 0.437 nan 8.290 nan 0.000 0.545 108 N N 0.138 118.882 118.700 0.073 0.000 2.188 108 N HA -0.062 4.678 4.740 -0.001 0.000 0.184 108 N C 2.289 177.853 175.510 0.090 0.000 1.018 108 N CA 0.770 53.874 53.050 0.089 0.000 0.858 108 N CB -0.373 38.166 38.487 0.086 0.000 0.989 108 N HN 0.176 nan 8.380 nan 0.000 0.426 109 V N 1.121 121.088 119.914 0.089 0.000 2.427 109 V HA -0.138 3.981 4.120 -0.001 0.000 0.248 109 V C 2.267 178.368 176.094 0.011 0.000 1.051 109 V CA 0.830 63.172 62.300 0.070 0.000 1.048 109 V CB -0.452 31.423 31.823 0.086 0.000 0.666 109 V HN 0.208 nan 8.190 nan 0.000 0.456 110 L N 0.091 121.309 121.223 -0.009 0.000 2.042 110 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 110 L C 2.360 179.185 176.870 -0.074 0.000 1.076 110 L CA 1.948 56.748 54.840 -0.066 0.000 0.749 110 L CB -0.565 41.414 42.059 -0.134 0.000 0.893 110 L HN 0.136 nan 8.230 nan 0.000 0.432 111 V N -1.190 118.722 119.914 -0.003 0.000 2.343 111 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 111 V C 2.519 178.590 176.094 -0.040 0.000 1.051 111 V CA 1.633 63.948 62.300 0.025 0.000 1.036 111 V CB -0.534 31.396 31.823 0.177 0.000 0.654 111 V HN 0.359 nan 8.190 nan 0.000 0.451 112 V N -0.438 119.479 119.914 0.005 0.000 2.343 112 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 112 V C 2.418 178.474 176.094 -0.063 0.000 1.051 112 V CA 1.824 64.124 62.300 0.001 0.000 1.036 112 V CB -0.387 31.452 31.823 0.026 0.000 0.654 112 V HN 0.408 nan 8.190 nan 0.000 0.451 113 V N -0.197 119.667 119.914 -0.083 0.000 2.343 113 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 113 V C 2.297 178.314 176.094 -0.130 0.000 1.051 113 V CA 1.949 64.193 62.300 -0.093 0.000 1.036 113 V CB -0.474 31.301 31.823 -0.079 0.000 0.654 113 V HN 0.451 nan 8.190 nan 0.000 0.451 114 L N -0.057 121.017 121.223 -0.249 0.000 2.046 114 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 114 L C 2.716 179.336 176.870 -0.415 0.000 1.077 114 L CA 1.629 56.249 54.840 -0.365 0.000 0.747 114 L CB -0.836 40.700 42.059 -0.871 0.000 0.896 114 L HN 0.375 nan 8.230 nan 0.000 0.432 115 A N -0.124 122.390 122.820 -0.510 0.000 1.898 115 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 115 A C 2.459 180.051 177.584 0.014 0.000 1.181 115 A CA 1.495 53.468 52.037 -0.107 0.000 0.620 115 A CB -0.521 18.558 19.000 0.131 0.000 0.819 115 A HN 0.299 nan 8.150 nan 0.000 0.442 116 R N -0.320 120.162 120.500 -0.031 0.000 2.073 116 R HA -0.158 4.181 4.340 -0.001 0.000 0.234 116 R C 1.809 178.079 176.300 -0.051 0.000 1.134 116 R CA 1.918 58.002 56.100 -0.026 0.000 0.952 116 R CB -0.318 29.956 30.300 -0.044 0.000 0.850 116 R HN 0.602 nan 8.270 nan 0.000 0.433 117 N N -0.909 117.740 118.700 -0.085 0.000 2.270 117 N HA -0.092 4.647 4.740 -0.001 0.000 0.181 117 N C 0.666 175.938 175.510 -0.397 0.000 1.016 117 N CA 1.190 54.090 53.050 -0.250 0.000 0.870 117 N CB 0.095 38.389 38.487 -0.321 0.000 0.979 117 N HN 0.158 nan 8.380 nan 0.000 0.431 118 F N -0.489 119.453 119.950 -0.014 0.000 2.678 118 F HA 0.378 4.905 4.527 -0.001 0.000 0.305 118 F C 1.824 177.698 175.800 0.123 0.000 1.090 118 F CA 0.036 58.090 58.000 0.091 0.000 1.272 118 F CB -0.050 39.115 39.000 0.276 0.000 1.060 118 F HN -0.024 nan 8.300 nan 0.000 0.576 119 G N 2.112 111.034 108.800 0.203 0.000 2.672 119 G HA2 -0.447 3.513 3.960 -0.001 0.000 0.324 119 G HA3 -0.447 3.513 3.960 -0.001 0.000 0.324 119 G C 1.586 176.613 174.900 0.212 0.000 1.286 119 G CA 0.864 46.059 45.100 0.158 0.000 1.004 119 G HN 0.319 nan 8.290 nan 0.000 0.548 120 K N 1.350 121.846 120.400 0.159 0.000 2.209 120 K HA -0.081 4.238 4.320 -0.001 0.000 0.204 120 K C 2.094 178.795 176.600 0.168 0.000 1.048 120 K CA 2.063 58.433 56.287 0.138 0.000 0.940 120 K CB -0.262 32.295 32.500 0.094 0.000 0.729 120 K HN 0.725 nan 8.250 nan 0.000 0.451 121 E N 0.315 120.660 120.200 0.242 0.000 2.204 121 E HA -0.123 4.226 4.350 -0.001 0.000 0.195 121 E C -0.306 176.463 176.600 0.281 0.000 0.990 121 E CA 0.264 56.838 56.400 0.290 0.000 0.821 121 E CB -0.020 29.932 29.700 0.421 0.000 0.750 121 E HN 0.253 nan 8.360 nan 0.000 0.477 122 F N 2.595 122.615 119.950 0.116 0.000 2.567 122 F HA 0.096 4.622 4.527 -0.001 0.000 0.352 122 F C 0.158 175.936 175.800 -0.037 0.000 1.229 122 F CA -0.372 57.594 58.000 -0.057 0.000 1.228 122 F CB -0.285 38.707 39.000 -0.013 0.000 1.568 122 F HN -0.186 nan 8.300 nan 0.000 0.634 123 T N 2.575 117.006 114.554 -0.206 0.000 2.813 123 T HA 0.212 4.561 4.350 -0.001 0.000 0.297 123 T C -1.639 172.879 174.700 -0.304 0.000 1.036 123 T CA -1.465 60.528 62.100 -0.178 0.000 1.044 123 T CB 1.172 69.974 68.868 -0.112 0.000 0.993 123 T HN 0.232 nan 8.240 nan 0.000 0.535 124 P HA -0.074 nan 4.420 nan 0.000 0.216 124 P C 1.668 178.859 177.300 -0.183 0.000 1.150 124 P CA 0.455 63.460 63.100 -0.158 0.000 0.843 124 P CB -0.140 31.512 31.700 -0.080 0.000 0.787 125 V N -0.782 119.034 119.914 -0.162 0.000 2.358 125 V HA -0.183 3.936 4.120 -0.001 0.000 0.246 125 V C 2.341 178.321 176.094 -0.190 0.000 1.047 125 V CA 1.347 63.563 62.300 -0.140 0.000 1.035 125 V CB -1.113 30.652 31.823 -0.096 0.000 0.658 125 V HN 0.051 nan 8.190 nan 0.000 0.452 126 L N 0.110 121.162 121.223 -0.284 0.000 2.017 126 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 126 L C 2.528 179.134 176.870 -0.441 0.000 1.073 126 L CA 2.157 56.780 54.840 -0.361 0.000 0.745 126 L CB -1.011 40.753 42.059 -0.491 0.000 0.894 126 L HN 0.435 nan 8.230 nan 0.000 0.432 127 Q N -0.935 118.425 119.800 -0.733 0.000 2.096 127 Q HA -0.239 4.100 4.340 -0.001 0.000 0.204 127 Q C 2.082 178.008 176.000 -0.125 0.000 0.982 127 Q CA 1.999 57.466 55.803 -0.560 0.000 0.850 127 Q CB -0.148 28.315 28.738 -0.458 0.000 0.901 127 Q HN 0.581 nan 8.270 nan 0.000 0.422 128 A N 1.270 124.011 122.820 -0.132 0.000 1.908 128 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 128 A C 1.684 179.243 177.584 -0.043 0.000 1.181 128 A CA 1.899 53.900 52.037 -0.060 0.000 0.627 128 A CB -0.706 18.255 19.000 -0.066 0.000 0.818 128 A HN 0.518 nan 8.150 nan 0.000 0.445 129 D N -0.894 119.460 120.400 -0.077 0.000 2.123 129 D HA -0.133 4.507 4.640 -0.001 0.000 0.196 129 D C 1.580 177.793 176.300 -0.144 0.000 0.992 129 D CA 1.165 55.089 54.000 -0.127 0.000 0.833 129 D CB -0.470 40.221 40.800 -0.182 0.000 0.954 129 D HN 0.494 nan 8.370 nan 0.000 0.455 130 F N 1.291 121.237 119.950 -0.006 0.000 2.234 130 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 130 F C 2.584 178.440 175.800 0.095 0.000 1.087 130 F CA 0.731 58.789 58.000 0.097 0.000 1.340 130 F CB -0.062 39.081 39.000 0.237 0.000 1.031 130 F HN -0.132 nan 8.300 nan 0.000 0.500 131 Q N 0.613 120.537 119.800 0.208 0.000 2.084 131 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 131 Q C 2.125 178.170 176.000 0.076 0.000 0.978 131 Q CA 1.439 57.322 55.803 0.135 0.000 0.844 131 Q CB -0.443 28.347 28.738 0.086 0.000 0.898 131 Q HN 0.447 nan 8.270 nan 0.000 0.426 132 K N -0.016 120.399 120.400 0.025 0.000 2.097 132 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 132 K C 2.229 178.816 176.600 -0.022 0.000 1.050 132 K CA 1.138 57.417 56.287 -0.013 0.000 0.938 132 K CB -0.025 32.446 32.500 -0.049 0.000 0.718 132 K HN -0.008 nan 8.250 nan 0.000 0.442 133 V N 1.467 121.361 119.914 -0.033 0.000 2.270 133 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 133 V C 2.431 178.557 176.094 0.054 0.000 1.043 133 V CA 1.868 64.137 62.300 -0.050 0.000 1.014 133 V CB -0.596 31.133 31.823 -0.157 0.000 0.645 133 V HN 0.255 nan 8.190 nan 0.000 0.447 134 V N -0.180 119.843 119.914 0.182 0.000 2.407 134 V HA -0.176 3.943 4.120 -0.001 0.000 0.248 134 V C 2.432 178.582 176.094 0.093 0.000 1.055 134 V CA 2.105 64.532 62.300 0.212 0.000 1.049 134 V CB -1.276 30.686 31.823 0.232 0.000 0.662 134 V HN 0.389 nan 8.190 nan 0.000 0.455 135 A N 1.187 124.043 122.820 0.062 0.000 1.898 135 A HA 0.110 4.429 4.320 -0.001 0.000 0.216 135 A C 2.416 179.997 177.584 -0.004 0.000 1.181 135 A CA 1.821 53.876 52.037 0.029 0.000 0.620 135 A CB -1.505 17.509 19.000 0.023 0.000 0.819 135 A HN 0.729 nan 8.150 nan 0.000 0.442 136 G N -0.467 108.321 108.800 -0.020 0.000 2.421 136 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.216 136 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.216 136 G C 1.507 176.361 174.900 -0.077 0.000 1.171 136 G CA 1.292 46.365 45.100 -0.046 0.000 0.775 136 G HN 0.311 nan 8.290 nan 0.000 0.543 137 V N 1.573 121.423 119.914 -0.107 0.000 2.343 137 V HA -0.113 4.006 4.120 -0.001 0.000 0.247 137 V C 3.331 179.244 176.094 -0.302 0.000 1.051 137 V CA 1.952 64.101 62.300 -0.251 0.000 1.036 137 V CB -0.872 30.786 31.823 -0.276 0.000 0.654 137 V HN 0.476 nan 8.190 nan 0.000 0.451 138 A N 0.390 123.118 122.820 -0.153 0.000 1.908 138 A HA -0.291 4.028 4.320 -0.001 0.000 0.218 138 A C 2.032 179.560 177.584 -0.095 0.000 1.181 138 A CA 2.495 54.469 52.037 -0.104 0.000 0.627 138 A CB -0.840 18.179 19.000 0.031 0.000 0.818 138 A HN 0.642 nan 8.150 nan 0.000 0.445 139 N N -0.164 118.501 118.700 -0.058 0.000 2.188 139 N HA 0.013 4.753 4.740 -0.001 0.000 0.184 139 N C 1.848 177.356 175.510 -0.003 0.000 1.018 139 N CA 1.301 54.344 53.050 -0.012 0.000 0.858 139 N CB -0.267 38.222 38.487 0.002 0.000 0.989 139 N HN 0.481 nan 8.380 nan 0.000 0.426 140 A N 0.575 123.355 122.820 -0.066 0.000 1.873 140 A HA -0.049 4.270 4.320 -0.001 0.000 0.215 140 A C 2.057 179.623 177.584 -0.031 0.000 1.186 140 A CA 0.983 53.001 52.037 -0.031 0.000 0.616 140 A CB -0.744 18.276 19.000 0.033 0.000 0.823 140 A HN 0.220 nan 8.150 nan 0.000 0.442 141 L N -0.924 120.140 121.223 -0.266 0.000 2.275 141 L HA -0.128 4.211 4.340 -0.001 0.000 0.215 141 L C 2.783 179.597 176.870 -0.093 0.000 1.119 141 L CA 0.795 55.384 54.840 -0.417 0.000 0.790 141 L CB -0.222 41.118 42.059 -1.199 0.000 0.919 141 L HN 0.458 nan 8.230 nan 0.000 0.443 142 A N -1.883 120.929 122.820 -0.012 0.000 2.081 142 A HA -0.152 4.168 4.320 -0.001 0.000 0.214 142 A C 2.143 179.830 177.584 0.171 0.000 1.158 142 A CA 0.343 52.373 52.037 -0.012 0.000 0.724 142 A CB -0.629 18.341 19.000 -0.050 0.000 0.826 142 A HN 0.416 nan 8.150 nan 0.000 0.463 143 H N 0.577 119.713 119.070 0.110 0.000 2.319 143 H HA -0.075 4.480 4.556 -0.002 0.000 0.297 143 H C 0.978 176.419 175.328 0.188 0.000 1.097 143 H CA 1.509 57.630 56.048 0.122 0.000 1.285 143 H CB 0.110 29.916 29.762 0.072 0.000 1.368 143 H HN 0.239 nan 8.280 nan 0.000 0.495 144 R N 0.324 120.961 120.500 0.229 0.000 2.363 144 R HA 0.004 4.344 4.340 -0.001 0.000 0.236 144 R C -0.453 175.996 176.300 0.249 0.000 0.966 144 R CA -0.189 56.011 56.100 0.167 0.000 1.100 144 R CB -0.557 29.851 30.300 0.180 0.000 1.125 144 R HN 0.250 nan 8.270 nan 0.000 0.514 145 Y N 1.192 121.539 120.300 0.078 0.000 2.336 145 Y HA 0.073 4.622 4.550 -0.002 0.000 0.331 145 Y C 1.145 177.091 175.900 0.077 0.000 1.211 145 Y CA -0.048 58.078 58.100 0.044 0.000 1.346 145 Y CB 0.544 39.022 38.460 0.030 0.000 1.271 145 Y HN 0.308 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.140 119.070 0.117 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.087 56.048 0.066 0.000 1.023 146 H CB 0.000 29.775 29.762 0.021 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496