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 3kdi_1_A DATA FIRST_RESID 7 DATA SEQUENCE VKGLTDEEQK TLEPVIKTYH QFEPDPTTCT SLITQRIHAP ASVVWPLIRR DATA SEQUENCE FDNPERYKHF VKRCRLISGD GDVGSVREVT VISGLPASTS TERLEFVDDD DATA SEQUENCE HRVLSFRVVG GEHRLKNYKS VTSVNEFLNQ DSGKVYTVVL ESYTVDIPEG DATA SEQUENCE NTEEDTKMFV DTVVKLNLQK LGVAATSAPM H 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.104 176.094 0.017 0.000 1.182 7 V CA 0.000 62.320 62.300 0.033 0.000 1.235 7 V CB 0.000 31.848 31.823 0.041 0.000 1.184 8 K N -0.227 120.179 120.400 0.011 0.000 2.509 8 K HA 0.846 5.162 4.320 -0.006 0.000 0.266 8 K C 0.170 176.771 176.600 0.002 0.000 0.987 8 K CA 0.220 56.509 56.287 0.004 0.000 0.868 8 K CB 1.702 34.202 32.500 0.000 0.000 1.421 8 K HN 1.775 nan 8.250 nan 0.000 0.444 9 G N -0.257 108.541 108.800 -0.004 0.000 2.176 9 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.232 9 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.232 9 G C -0.286 174.604 174.900 -0.018 0.000 0.986 9 G CA 0.218 45.313 45.100 -0.008 0.000 0.643 9 G HN 0.235 nan 8.290 nan 0.000 0.522 10 L N -0.262 120.949 121.223 -0.020 0.000 2.171 10 L HA 0.841 5.177 4.340 -0.006 0.000 0.253 10 L C 1.022 177.868 176.870 -0.040 0.000 1.054 10 L CA -0.602 54.216 54.840 -0.037 0.000 0.927 10 L CB 1.364 43.405 42.059 -0.031 0.000 1.513 10 L HN 0.285 nan 8.230 nan 0.000 0.471 11 T N -4.656 109.863 114.554 -0.058 0.000 2.897 11 T HA 0.231 4.577 4.350 -0.006 0.000 0.278 11 T C 0.248 174.932 174.700 -0.027 0.000 0.981 11 T CA -0.466 61.607 62.100 -0.045 0.000 0.973 11 T CB 1.329 70.162 68.868 -0.059 0.000 1.092 11 T HN 0.482 nan 8.240 nan 0.000 0.543 12 D N -0.020 120.372 120.400 -0.013 0.000 2.117 12 D HA -0.017 4.619 4.640 -0.006 0.000 0.198 12 D C 1.902 178.210 176.300 0.014 0.000 0.982 12 D CA 1.201 55.202 54.000 0.003 0.000 0.828 12 D CB -0.289 40.515 40.800 0.006 0.000 0.967 12 D HN 0.770 nan 8.370 nan 0.000 0.464 13 E N 1.120 121.326 120.200 0.011 0.000 2.077 13 E HA -0.177 4.169 4.350 -0.006 0.000 0.193 13 E C 1.747 178.377 176.600 0.050 0.000 0.989 13 E CA 1.265 57.687 56.400 0.037 0.000 0.800 13 E CB -0.067 29.657 29.700 0.039 0.000 0.746 13 E HN 0.314 nan 8.360 nan 0.000 0.452 14 E N -0.039 120.135 120.200 -0.044 0.000 2.038 14 E HA -0.241 4.105 4.350 -0.006 0.000 0.195 14 E C 2.305 178.946 176.600 0.068 0.000 1.000 14 E CA 1.457 57.795 56.400 -0.103 0.000 0.803 14 E CB -0.147 29.396 29.700 -0.262 0.000 0.750 14 E HN 0.392 nan 8.360 nan 0.000 0.448 15 Q N 0.469 120.290 119.800 0.035 0.000 2.084 15 Q HA -0.208 4.128 4.340 -0.006 0.000 0.202 15 Q C 2.227 178.267 176.000 0.067 0.000 0.978 15 Q CA 1.716 57.549 55.803 0.050 0.000 0.844 15 Q CB -0.167 28.587 28.738 0.028 0.000 0.898 15 Q HN 0.256 nan 8.270 nan 0.000 0.426 16 K N -0.200 120.238 120.400 0.065 0.000 2.057 16 K HA -0.027 4.289 4.320 -0.006 0.000 0.206 16 K C 1.942 178.591 176.600 0.082 0.000 1.050 16 K CA 1.697 58.021 56.287 0.062 0.000 0.935 16 K CB -0.413 32.118 32.500 0.051 0.000 0.715 16 K HN -0.106 nan 8.250 nan 0.000 0.439 17 T N 1.205 115.837 114.554 0.129 0.000 2.833 17 T HA -0.036 4.310 4.350 -0.006 0.000 0.269 17 T C 1.448 176.226 174.700 0.129 0.000 1.054 17 T CA 0.871 63.060 62.100 0.148 0.000 1.135 17 T CB -0.047 68.989 68.868 0.280 0.000 0.869 17 T HN 0.032 nan 8.240 nan 0.000 0.466 18 L N 0.653 121.970 121.223 0.157 0.000 2.446 18 L HA 0.270 4.607 4.340 -0.006 0.000 0.219 18 L C 2.306 179.227 176.870 0.086 0.000 1.116 18 L CA 0.922 55.843 54.840 0.136 0.000 0.844 18 L CB -0.822 41.335 42.059 0.163 0.000 0.970 18 L HN 0.269 nan 8.230 nan 0.000 0.457 19 E N 0.253 120.493 120.200 0.065 0.000 2.070 19 E HA -0.223 4.124 4.350 -0.006 0.000 0.197 19 E C -0.633 175.982 176.600 0.024 0.000 1.004 19 E CA 1.693 58.116 56.400 0.039 0.000 0.805 19 E CB -0.490 29.229 29.700 0.031 0.000 0.744 19 E HN 0.277 nan 8.360 nan 0.000 0.451 20 P HA -0.182 nan 4.420 nan 0.000 0.214 20 P C 1.503 178.811 177.300 0.014 0.000 1.163 20 P CA 1.301 64.403 63.100 0.003 0.000 0.889 20 P CB -0.049 31.658 31.700 0.011 0.000 0.790 21 V N 0.069 120.032 119.914 0.082 0.000 2.252 21 V HA -0.272 3.844 4.120 -0.006 0.000 0.249 21 V C 2.469 178.698 176.094 0.225 0.000 1.056 21 V CA 1.838 64.257 62.300 0.198 0.000 1.022 21 V CB -1.298 30.650 31.823 0.209 0.000 0.641 21 V HN 0.039 nan 8.190 nan 0.000 0.445 22 I N -0.428 120.238 120.570 0.161 0.000 2.118 22 I HA -0.293 3.873 4.170 -0.006 0.000 0.241 22 I C 2.697 178.791 176.117 -0.037 0.000 1.070 22 I CA 1.710 63.072 61.300 0.103 0.000 1.327 22 I CB -0.681 37.321 38.000 0.003 0.000 1.034 22 I HN 0.292 nan 8.210 nan 0.000 0.405 23 K N 0.492 120.847 120.400 -0.075 0.000 2.044 23 K HA -0.162 4.154 4.320 -0.006 0.000 0.210 23 K C 2.114 178.592 176.600 -0.204 0.000 1.049 23 K CA 2.067 58.272 56.287 -0.138 0.000 0.927 23 K CB -0.759 31.679 32.500 -0.104 0.000 0.713 23 K HN 0.406 nan 8.250 nan 0.000 0.443 24 T N -0.060 114.343 114.554 -0.252 0.000 2.851 24 T HA -0.066 4.281 4.350 -0.006 0.000 0.262 24 T C 1.526 175.851 174.700 -0.625 0.000 1.043 24 T CA 1.248 63.044 62.100 -0.505 0.000 1.140 24 T CB -0.148 68.254 68.868 -0.776 0.000 0.872 24 T HN 0.203 nan 8.240 nan 0.000 0.446 25 Y N -0.766 119.389 120.300 -0.241 0.000 2.638 25 Y HA 0.293 4.841 4.550 -0.004 0.000 0.275 25 Y C 2.274 177.899 175.900 -0.458 0.000 1.122 25 Y CA -0.052 57.816 58.100 -0.386 0.000 1.266 25 Y CB 0.210 38.405 38.460 -0.441 0.000 1.317 25 Y HN 0.270 nan 8.280 nan 0.000 0.501 26 H N -0.513 118.508 119.070 -0.082 0.000 2.551 26 H HA 0.125 4.677 4.556 -0.008 0.000 0.271 26 H C 0.339 175.387 175.328 -0.467 0.000 0.984 26 H CA 0.025 55.962 56.048 -0.186 0.000 1.164 26 H CB 0.409 30.092 29.762 -0.132 0.000 1.437 26 H HN 0.181 nan 8.280 nan 0.000 0.550 27 Q N 1.154 120.720 119.800 -0.390 0.000 2.286 27 Q HA 0.037 4.373 4.340 -0.006 0.000 0.290 27 Q C -0.687 175.033 176.000 -0.467 0.000 1.049 27 Q CA 0.127 55.575 55.803 -0.592 0.000 0.923 27 Q CB -0.049 28.488 28.738 -0.335 0.000 1.183 27 Q HN 0.098 nan 8.270 nan 0.000 0.383 28 F N 1.213 121.143 119.950 -0.033 0.000 2.403 28 F HA 0.357 4.884 4.527 0.001 0.000 0.320 28 F C 0.894 176.667 175.800 -0.045 0.000 1.176 28 F CA -0.537 57.434 58.000 -0.047 0.000 1.206 28 F CB 0.590 39.558 39.000 -0.054 0.000 1.235 28 F HN 0.325 nan 8.300 nan 0.000 0.565 29 E N 1.890 122.178 120.200 0.146 0.000 2.182 29 E HA 0.339 4.686 4.350 -0.006 0.000 0.258 29 E C -2.638 174.000 176.600 0.063 0.000 0.879 29 E CA -2.540 53.902 56.400 0.070 0.000 0.754 29 E CB 1.357 31.073 29.700 0.028 0.000 1.162 29 E HN 0.255 nan 8.360 nan 0.000 0.419 30 P HA 0.124 nan 4.420 nan 0.000 0.260 30 P C -0.872 176.440 177.300 0.019 0.000 1.185 30 P CA 0.434 63.552 63.100 0.031 0.000 0.763 30 P CB 0.475 32.190 31.700 0.025 0.000 0.776 31 D N 3.387 123.794 120.400 0.012 0.000 2.931 31 D HA 0.162 4.798 4.640 -0.006 0.000 0.215 31 D C -2.149 174.156 176.300 0.009 0.000 1.297 31 D CA -1.642 52.365 54.000 0.012 0.000 0.892 31 D CB 1.907 42.718 40.800 0.018 0.000 1.642 31 D HN -0.023 nan 8.370 nan 0.000 0.560 32 P HA -0.042 nan 4.420 nan 0.000 0.218 32 P C 1.164 178.472 177.300 0.013 0.000 1.149 32 P CA 1.282 64.386 63.100 0.007 0.000 0.817 32 P CB 0.200 31.904 31.700 0.006 0.000 0.785 33 T N -4.613 109.951 114.554 0.017 0.000 3.129 33 T HA 0.081 4.427 4.350 -0.006 0.000 0.251 33 T C 0.726 175.446 174.700 0.034 0.000 1.117 33 T CA 0.312 62.426 62.100 0.023 0.000 1.034 33 T CB -0.994 67.887 68.868 0.021 0.000 0.968 33 T HN 0.185 nan 8.240 nan 0.000 0.526 34 T N -1.135 113.439 114.554 0.034 0.000 2.940 34 T HA 0.612 4.958 4.350 -0.006 0.000 0.288 34 T C -0.666 174.063 174.700 0.048 0.000 1.045 34 T CA -1.016 61.114 62.100 0.050 0.000 1.018 34 T CB 1.493 70.390 68.868 0.048 0.000 1.151 34 T HN 0.255 nan 8.240 nan 0.000 0.529 35 C N 3.043 122.393 119.300 0.084 0.000 2.369 35 C HA 0.867 5.323 4.460 -0.006 0.000 0.322 35 C C 0.177 175.205 174.990 0.062 0.000 1.258 35 C CA 0.035 59.105 59.018 0.087 0.000 1.487 35 C CB -0.197 27.647 27.740 0.173 0.000 2.165 35 C HN 1.228 nan 8.230 nan 0.000 0.483 36 T N 2.477 116.970 114.554 -0.101 0.000 2.908 36 T HA 0.837 5.183 4.350 -0.006 0.000 0.290 36 T C -0.530 173.867 174.700 -0.505 0.000 1.034 36 T CA -0.549 61.383 62.100 -0.280 0.000 1.010 36 T CB 1.742 70.490 68.868 -0.200 0.000 1.068 36 T HN 0.996 nan 8.240 nan 0.000 0.481 37 S N 0.459 115.716 115.700 -0.739 0.000 2.567 37 S HA 0.622 5.088 4.470 -0.006 0.000 0.270 37 S C -2.321 172.065 174.600 -0.356 0.000 1.152 37 S CA -0.850 56.995 58.200 -0.592 0.000 0.835 37 S CB 1.512 64.374 63.200 -0.564 0.000 1.115 37 S HN 1.035 nan 8.310 nan 0.000 0.459 38 L N 4.255 125.400 121.223 -0.130 0.000 2.381 38 L HA 0.756 5.092 4.340 -0.006 0.000 0.274 38 L C -1.571 175.312 176.870 0.022 0.000 0.988 38 L CA -0.428 54.426 54.840 0.024 0.000 0.824 38 L CB 1.330 43.470 42.059 0.135 0.000 1.263 38 L HN 0.619 nan 8.230 nan 0.000 0.410 39 I N 3.474 124.080 120.570 0.060 0.000 2.530 39 I HA 0.611 4.777 4.170 -0.006 0.000 0.297 39 I C 0.120 176.269 176.117 0.053 0.000 1.011 39 I CA -0.329 61.015 61.300 0.074 0.000 1.107 39 I CB 1.929 40.007 38.000 0.131 0.000 1.285 39 I HN 0.741 nan 8.210 nan 0.000 0.436 40 T N 2.319 116.899 114.554 0.043 0.000 2.900 40 T HA 0.739 5.085 4.350 -0.006 0.000 0.295 40 T C -0.846 173.878 174.700 0.040 0.000 1.044 40 T CA -0.765 61.357 62.100 0.037 0.000 0.995 40 T CB 2.664 71.545 68.868 0.022 0.000 1.072 40 T HN 0.499 nan 8.240 nan 0.000 0.473 41 Q N 1.066 120.894 119.800 0.047 0.000 2.280 41 Q HA 0.413 4.749 4.340 -0.006 0.000 0.259 41 Q C -1.247 174.771 176.000 0.031 0.000 0.964 41 Q CA -0.463 55.360 55.803 0.034 0.000 0.844 41 Q CB 1.905 30.670 28.738 0.046 0.000 1.334 41 Q HN 0.808 nan 8.270 nan 0.000 0.423 42 R N 4.416 124.909 120.500 -0.013 0.000 2.234 42 R HA 0.536 4.872 4.340 -0.006 0.000 0.324 42 R C -0.810 175.420 176.300 -0.117 0.000 1.054 42 R CA -0.116 55.952 56.100 -0.053 0.000 0.912 42 R CB 0.489 30.685 30.300 -0.173 0.000 1.030 42 R HN 0.719 nan 8.270 nan 0.000 0.455 43 I N 4.227 124.758 120.570 -0.065 0.000 2.406 43 I HA 0.181 4.347 4.170 -0.006 0.000 0.290 43 I C 0.004 176.080 176.117 -0.068 0.000 0.999 43 I CA -0.895 60.371 61.300 -0.057 0.000 1.124 43 I CB 1.803 39.816 38.000 0.022 0.000 1.289 43 I HN 0.557 nan 8.210 nan 0.000 0.441 44 H N 6.128 125.252 119.070 0.090 0.000 2.970 44 H HA 0.546 5.098 4.556 -0.006 0.000 0.226 44 H C -0.175 175.212 175.328 0.099 0.000 1.909 44 H CA -0.044 56.067 56.048 0.104 0.000 1.388 44 H CB -0.012 29.775 29.762 0.042 0.000 1.773 44 H HN 0.676 nan 8.280 nan 0.000 0.559 45 A N 2.386 125.315 122.820 0.182 0.000 2.612 45 A HA 0.543 4.859 4.320 -0.006 0.000 0.293 45 A C -2.878 174.773 177.584 0.112 0.000 1.075 45 A CA -1.696 50.418 52.037 0.129 0.000 0.680 45 A CB 1.561 20.613 19.000 0.087 0.000 1.279 45 A HN 0.069 nan 8.150 nan 0.000 0.411 46 P HA 0.329 nan 4.420 nan 0.000 0.272 46 P C 0.908 178.240 177.300 0.053 0.000 1.223 46 P CA 0.589 63.724 63.100 0.058 0.000 0.784 46 P CB 0.850 32.577 31.700 0.046 0.000 0.923 47 A N 2.116 124.954 122.820 0.030 0.000 1.978 47 A HA -0.187 4.130 4.320 -0.006 0.000 0.220 47 A C 2.048 179.685 177.584 0.089 0.000 1.170 47 A CA 2.241 54.303 52.037 0.041 0.000 0.636 47 A CB -1.740 17.242 19.000 -0.031 0.000 0.810 47 A HN 0.619 nan 8.150 nan 0.000 0.448 48 S N -0.675 115.062 115.700 0.062 0.000 2.447 48 S HA -0.062 4.404 4.470 -0.006 0.000 0.233 48 S C 1.574 176.228 174.600 0.090 0.000 1.006 48 S CA 1.307 59.558 58.200 0.085 0.000 0.957 48 S CB -0.487 62.741 63.200 0.047 0.000 0.773 48 S HN 0.258 nan 8.310 nan 0.000 0.507 49 V N 1.020 120.975 119.914 0.069 0.000 2.500 49 V HA 0.020 4.136 4.120 -0.006 0.000 0.243 49 V C 2.547 178.664 176.094 0.038 0.000 1.039 49 V CA 0.973 63.301 62.300 0.046 0.000 1.053 49 V CB -0.412 31.433 31.823 0.037 0.000 0.695 49 V HN 0.417 nan 8.190 nan 0.000 0.463 50 V N -0.334 119.617 119.914 0.063 0.000 2.323 50 V HA -0.249 3.868 4.120 -0.006 0.000 0.244 50 V C 2.132 178.273 176.094 0.078 0.000 1.041 50 V CA 2.194 64.520 62.300 0.043 0.000 1.025 50 V CB -0.739 31.124 31.823 0.065 0.000 0.656 50 V HN 0.776 nan 8.190 nan 0.000 0.451 51 W N 2.252 123.529 121.300 -0.038 0.000 2.318 51 W HA -0.174 4.488 4.660 0.004 0.000 0.313 51 W C -0.647 175.859 176.519 -0.021 0.000 1.221 51 W CA 2.073 59.404 57.345 -0.025 0.000 1.266 51 W CB -1.458 27.989 29.460 -0.021 0.000 1.150 51 W HN 0.346 nan 8.180 nan 0.000 0.496 52 P HA -0.147 nan 4.420 nan 0.000 0.222 52 P C 1.819 178.978 177.300 -0.235 0.000 1.147 52 P CA 1.601 64.543 63.100 -0.263 0.000 0.790 52 P CB -0.406 31.238 31.700 -0.094 0.000 0.780 53 L N -1.605 119.505 121.223 -0.189 0.000 2.093 53 L HA -0.108 4.228 4.340 -0.006 0.000 0.208 53 L C 2.296 179.075 176.870 -0.151 0.000 1.085 53 L CA 1.286 56.018 54.840 -0.180 0.000 0.755 53 L CB -0.597 41.301 42.059 -0.268 0.000 0.904 53 L HN -0.067 nan 8.230 nan 0.000 0.435 54 I N -0.910 119.528 120.570 -0.219 0.000 2.339 54 I HA -0.168 3.999 4.170 -0.006 0.000 0.245 54 I C 2.619 178.573 176.117 -0.272 0.000 1.096 54 I CA 0.449 61.663 61.300 -0.143 0.000 1.408 54 I CB -0.141 37.803 38.000 -0.094 0.000 1.092 54 I HN 0.112 nan 8.210 nan 0.000 0.423 55 R N 1.699 121.810 120.500 -0.647 0.000 2.200 55 R HA -0.126 4.210 4.340 -0.006 0.000 0.234 55 R C 1.041 177.178 176.300 -0.272 0.000 1.127 55 R CA 0.845 56.529 56.100 -0.694 0.000 0.989 55 R CB -0.529 29.091 30.300 -1.132 0.000 0.869 55 R HN -0.005 nan 8.270 nan 0.000 0.459 56 R N 0.606 120.996 120.500 -0.184 0.000 2.429 56 R HA 0.031 4.367 4.340 -0.006 0.000 0.302 56 R C 0.280 176.576 176.300 -0.007 0.000 1.268 56 R CA -0.105 55.950 56.100 -0.076 0.000 1.090 56 R CB -1.062 29.188 30.300 -0.084 0.000 1.102 56 R HN 0.151 nan 8.270 nan 0.000 0.522 57 F N 2.230 122.106 119.950 -0.122 0.000 2.325 57 F HA -0.089 4.434 4.527 -0.006 0.000 0.299 57 F C 1.320 177.053 175.800 -0.112 0.000 1.090 57 F CA 1.632 59.560 58.000 -0.120 0.000 1.392 57 F CB 0.328 39.270 39.000 -0.097 0.000 1.053 57 F HN 0.638 nan 8.300 nan 0.000 0.521 58 D N -1.560 118.790 120.400 -0.083 0.000 2.328 58 D HA -0.070 4.567 4.640 -0.006 0.000 0.226 58 D C 0.395 176.601 176.300 -0.157 0.000 1.066 58 D CA 0.240 54.153 54.000 -0.144 0.000 0.861 58 D CB -1.088 39.687 40.800 -0.042 0.000 0.912 58 D HN 0.374 nan 8.370 nan 0.000 0.521 59 N N 0.395 119.001 118.700 -0.156 0.000 2.610 59 N HA 0.127 4.863 4.740 -0.006 0.000 0.307 59 N C -1.992 173.436 175.510 -0.137 0.000 1.813 59 N CA -1.134 51.842 53.050 -0.124 0.000 0.901 59 N CB 1.060 39.501 38.487 -0.076 0.000 1.354 59 N HN -0.075 nan 8.380 nan 0.000 0.491 60 P HA -0.100 nan 4.420 nan 0.000 0.223 60 P C 1.373 178.436 177.300 -0.395 0.000 1.151 60 P CA 0.809 63.694 63.100 -0.358 0.000 0.787 60 P CB 0.125 31.577 31.700 -0.413 0.000 0.788 61 E N 0.645 120.695 120.200 -0.249 0.000 2.265 61 E HA -0.201 4.146 4.350 -0.006 0.000 0.196 61 E C 1.827 178.337 176.600 -0.149 0.000 0.996 61 E CA 0.761 57.043 56.400 -0.197 0.000 0.832 61 E CB -0.652 28.967 29.700 -0.135 0.000 0.756 61 E HN 0.194 nan 8.360 nan 0.000 0.491 62 R N 0.166 120.609 120.500 -0.096 0.000 2.096 62 R HA -0.189 4.148 4.340 -0.006 0.000 0.240 62 R C 1.944 178.274 176.300 0.049 0.000 1.139 62 R CA 2.335 58.437 56.100 0.004 0.000 0.952 62 R CB -0.242 30.097 30.300 0.065 0.000 0.854 62 R HN 0.544 nan 8.270 nan 0.000 0.436 63 Y N -2.301 117.960 120.300 -0.064 0.000 2.437 63 Y HA 0.417 4.964 4.550 -0.006 0.000 0.266 63 Y C -0.196 175.679 175.900 -0.042 0.000 1.077 63 Y CA -0.767 57.305 58.100 -0.046 0.000 1.235 63 Y CB 0.101 38.543 38.460 -0.031 0.000 1.303 63 Y HN -0.343 nan 8.280 nan 0.000 0.536 64 K N 2.720 122.683 120.400 -0.729 0.000 2.379 64 K HA -0.013 4.303 4.320 -0.006 0.000 0.284 64 K C 0.815 177.274 176.600 -0.236 0.000 1.044 64 K CA 0.030 56.039 56.287 -0.464 0.000 0.974 64 K CB 0.330 32.540 32.500 -0.483 0.000 0.962 64 K HN 0.378 nan 8.250 nan 0.000 0.474 65 H N 3.093 122.001 119.070 -0.269 0.000 2.319 65 H HA -0.147 4.405 4.556 -0.007 0.000 0.299 65 H C 0.595 175.622 175.328 -0.502 0.000 1.092 65 H CA 2.028 57.822 56.048 -0.423 0.000 1.302 65 H CB 0.243 29.641 29.762 -0.606 0.000 1.373 65 H HN 0.551 nan 8.280 nan 0.000 0.497 66 F N 0.319 120.242 119.950 -0.045 0.000 2.693 66 F HA 0.156 4.679 4.527 -0.007 0.000 0.303 66 F C 0.575 176.307 175.800 -0.114 0.000 1.097 66 F CA -0.108 57.847 58.000 -0.075 0.000 1.330 66 F CB 0.384 39.384 39.000 -0.000 0.000 1.067 66 F HN -0.169 nan 8.300 nan 0.000 0.565 67 V N 1.355 121.245 119.914 -0.039 0.000 2.432 67 V HA 0.089 4.205 4.120 -0.006 0.000 0.271 67 V C 0.900 176.937 176.094 -0.094 0.000 1.046 67 V CA -0.340 61.912 62.300 -0.080 0.000 0.945 67 V CB 1.269 32.999 31.823 -0.156 0.000 0.992 67 V HN 0.246 nan 8.190 nan 0.000 0.471 68 K N 4.185 124.546 120.400 -0.064 0.000 2.099 68 K HA 0.178 4.494 4.320 -0.006 0.000 0.203 68 K C 0.707 177.267 176.600 -0.068 0.000 1.047 68 K CA 0.653 56.903 56.287 -0.061 0.000 0.963 68 K CB 0.231 32.709 32.500 -0.037 0.000 0.759 68 K HN 0.745 nan 8.250 nan 0.000 0.451 69 R N -0.648 119.810 120.500 -0.069 0.000 2.739 69 R HA 0.608 4.944 4.340 -0.006 0.000 0.271 69 R C -1.647 174.597 176.300 -0.093 0.000 1.010 69 R CA -0.987 55.069 56.100 -0.073 0.000 0.897 69 R CB 1.794 32.062 30.300 -0.052 0.000 1.236 69 R HN 0.098 nan 8.270 nan 0.000 0.466 70 C N 1.538 120.776 119.300 -0.103 0.000 3.006 70 C HA 0.738 5.194 4.460 -0.006 0.000 0.359 70 C C -1.443 173.479 174.990 -0.113 0.000 1.103 70 C CA -0.449 58.491 59.018 -0.131 0.000 1.286 70 C CB 1.644 29.263 27.740 -0.201 0.000 1.694 70 C HN 1.115 nan 8.230 nan 0.000 0.511 71 R N 5.072 125.512 120.500 -0.100 0.000 2.774 71 R HA 0.729 5.066 4.340 -0.006 0.000 0.272 71 R C -1.630 174.636 176.300 -0.057 0.000 1.000 71 R CA -0.953 55.105 56.100 -0.070 0.000 0.906 71 R CB 0.965 31.241 30.300 -0.040 0.000 1.227 71 R HN 0.679 nan 8.270 nan 0.000 0.468 72 L N 3.117 124.328 121.223 -0.019 0.000 2.410 72 L HA 0.206 4.542 4.340 -0.006 0.000 0.273 72 L C 1.318 178.206 176.870 0.029 0.000 1.152 72 L CA -0.117 54.742 54.840 0.032 0.000 0.855 72 L CB 0.874 42.971 42.059 0.064 0.000 1.129 72 L HN 0.764 nan 8.230 nan 0.000 0.463 73 I N -0.985 119.612 120.570 0.046 0.000 4.018 73 I HA 0.278 4.444 4.170 -0.006 0.000 0.337 73 I C 0.499 176.643 176.117 0.045 0.000 1.327 73 I CA 0.046 61.368 61.300 0.038 0.000 1.100 73 I CB 0.897 38.917 38.000 0.034 0.000 1.025 73 I HN 0.487 nan 8.210 nan 0.000 0.396 74 S N 0.265 116.002 115.700 0.061 0.000 2.558 74 S HA 0.637 5.103 4.470 -0.006 0.000 0.277 74 S C -0.275 174.359 174.600 0.057 0.000 1.143 74 S CA 0.261 58.493 58.200 0.053 0.000 0.865 74 S CB 1.052 64.284 63.200 0.052 0.000 1.102 74 S HN 1.230 nan 8.310 nan 0.000 0.454 75 G N 2.966 111.787 108.800 0.036 0.000 2.760 75 G HA2 -0.077 3.879 3.960 -0.006 0.000 0.246 75 G HA3 -0.077 3.879 3.960 -0.006 0.000 0.246 75 G C -0.645 174.272 174.900 0.028 0.000 1.359 75 G CA 0.208 45.322 45.100 0.024 0.000 0.861 75 G HN 0.734 nan 8.290 nan 0.000 0.541 76 D N 0.679 121.088 120.400 0.016 0.000 2.599 76 D HA 0.423 5.059 4.640 -0.006 0.000 0.249 76 D C 1.509 177.820 176.300 0.017 0.000 1.313 76 D CA 1.272 55.283 54.000 0.018 0.000 0.815 76 D CB 0.333 41.138 40.800 0.009 0.000 1.077 76 D HN 1.895 nan 8.370 nan 0.000 0.492 77 G N 1.008 109.818 108.800 0.017 0.000 2.192 77 G HA2 -0.180 3.776 3.960 -0.006 0.000 0.193 77 G HA3 -0.180 3.776 3.960 -0.006 0.000 0.193 77 G C 0.019 174.881 174.900 -0.064 0.000 0.999 77 G CA -0.426 44.680 45.100 0.010 0.000 0.659 77 G HN 0.175 nan 8.290 nan 0.000 0.503 78 D N 0.017 120.370 120.400 -0.078 0.000 2.487 78 D HA 0.532 5.168 4.640 -0.006 0.000 0.262 78 D C 1.253 177.462 176.300 -0.151 0.000 1.130 78 D CA 0.214 54.155 54.000 -0.099 0.000 1.038 78 D CB 1.405 42.170 40.800 -0.059 0.000 1.142 78 D HN 0.810 nan 8.370 nan 0.000 0.575 79 V N -1.801 118.035 119.914 -0.129 0.000 2.752 79 V HA 0.345 4.461 4.120 -0.006 0.000 0.306 79 V C 1.259 177.297 176.094 -0.094 0.000 1.099 79 V CA 0.596 62.825 62.300 -0.119 0.000 1.240 79 V CB -0.017 31.769 31.823 -0.061 0.000 0.887 79 V HN 0.917 nan 8.190 nan 0.000 0.499 80 G N 2.483 111.227 108.800 -0.093 0.000 2.175 80 G HA2 -0.216 3.740 3.960 -0.006 0.000 0.244 80 G HA3 -0.216 3.740 3.960 -0.006 0.000 0.244 80 G C 0.298 175.171 174.900 -0.046 0.000 0.982 80 G CA 0.131 45.205 45.100 -0.044 0.000 0.641 80 G HN 1.298 nan 8.290 nan 0.000 0.527 81 S N -0.524 115.103 115.700 -0.121 0.000 2.580 81 S HA 0.603 5.069 4.470 -0.006 0.000 0.274 81 S C 0.245 174.881 174.600 0.060 0.000 1.329 81 S CA -0.151 58.017 58.200 -0.052 0.000 1.036 81 S CB 2.256 65.401 63.200 -0.092 0.000 0.919 81 S HN 0.761 nan 8.310 nan 0.000 0.515 82 V N 3.773 123.812 119.914 0.209 0.000 2.588 82 V HA 0.515 4.631 4.120 -0.006 0.000 0.304 82 V C -0.019 176.241 176.094 0.277 0.000 1.042 82 V CA -0.918 61.553 62.300 0.285 0.000 0.877 82 V CB 1.693 33.611 31.823 0.157 0.000 0.996 82 V HN 0.921 nan 8.190 nan 0.000 0.425 83 R N 2.307 122.946 120.500 0.231 0.000 2.732 83 R HA 0.824 5.160 4.340 -0.006 0.000 0.278 83 R C -0.836 175.437 176.300 -0.045 0.000 0.976 83 R CA -0.813 55.263 56.100 -0.040 0.000 0.963 83 R CB 2.312 32.347 30.300 -0.441 0.000 1.150 83 R HN 0.602 nan 8.270 nan 0.000 0.478 84 E N 2.223 122.388 120.200 -0.059 0.000 2.092 84 E HA 0.240 4.586 4.350 -0.006 0.000 0.271 84 E C -1.423 175.130 176.600 -0.079 0.000 0.919 84 E CA -0.749 55.627 56.400 -0.040 0.000 0.760 84 E CB 1.637 31.326 29.700 -0.018 0.000 1.106 84 E HN 0.464 nan 8.360 nan 0.000 0.408 85 V N 4.789 124.657 119.914 -0.077 0.000 2.394 85 V HA 0.362 4.478 4.120 -0.006 0.000 0.282 85 V C -0.114 175.945 176.094 -0.058 0.000 1.031 85 V CA -0.579 61.661 62.300 -0.100 0.000 0.881 85 V CB 1.827 33.567 31.823 -0.138 0.000 0.982 85 V HN 0.770 nan 8.190 nan 0.000 0.451 86 T N 5.019 119.538 114.554 -0.058 0.000 2.756 86 T HA 0.490 4.836 4.350 -0.006 0.000 0.290 86 T C -0.163 174.518 174.700 -0.031 0.000 0.985 86 T CA -0.074 62.006 62.100 -0.034 0.000 0.955 86 T CB 1.462 70.312 68.868 -0.029 0.000 0.930 86 T HN 0.359 nan 8.240 nan 0.000 0.451 87 V N 4.035 123.940 119.914 -0.015 0.000 3.234 87 V HA 0.491 4.607 4.120 -0.006 0.000 0.317 87 V C 0.499 176.606 176.094 0.023 0.000 1.081 87 V CA -1.165 61.138 62.300 0.006 0.000 1.037 87 V CB 1.718 33.538 31.823 -0.004 0.000 1.148 87 V HN 0.777 nan 8.190 nan 0.000 0.453 88 I N 2.596 123.206 120.570 0.066 0.000 2.618 88 I HA 0.073 4.239 4.170 -0.006 0.000 0.284 88 I C 0.616 176.753 176.117 0.035 0.000 1.146 88 I CA 0.216 61.559 61.300 0.071 0.000 1.425 88 I CB 1.318 39.421 38.000 0.172 0.000 1.383 88 I HN 0.853 nan 8.210 nan 0.000 0.562 89 S N 5.480 121.194 115.700 0.024 0.000 2.533 89 S HA 0.445 4.911 4.470 -0.006 0.000 0.282 89 S C 0.400 175.007 174.600 0.012 0.000 1.304 89 S CA 0.074 58.281 58.200 0.011 0.000 1.063 89 S CB 1.116 64.321 63.200 0.008 0.000 0.881 89 S HN 1.248 nan 8.310 nan 0.000 0.493 90 G N 2.085 110.884 108.800 -0.001 0.000 2.894 90 G HA2 0.006 3.962 3.960 -0.006 0.000 0.263 90 G HA3 0.006 3.962 3.960 -0.006 0.000 0.263 90 G C -0.835 174.052 174.900 -0.022 0.000 1.013 90 G CA -0.265 44.832 45.100 -0.005 0.000 1.226 90 G HN 0.987 nan 8.290 nan 0.000 0.563 91 L N 0.495 121.693 121.223 -0.042 0.000 3.119 91 L HA 0.468 4.804 4.340 -0.006 0.000 0.283 91 L C -1.797 175.025 176.870 -0.080 0.000 1.028 91 L CA -1.611 53.185 54.840 -0.073 0.000 0.975 91 L CB 1.692 43.688 42.059 -0.105 0.000 1.543 91 L HN 0.113 nan 8.230 nan 0.000 0.390 92 P HA 0.232 nan 4.420 nan 0.000 0.258 92 P C -0.912 176.349 177.300 -0.065 0.000 1.319 92 P CA 0.385 63.391 63.100 -0.158 0.000 0.785 92 P CB 0.134 31.604 31.700 -0.382 0.000 1.252 93 A N -2.191 120.613 122.820 -0.026 0.000 2.567 93 A HA 0.554 4.871 4.320 -0.006 0.000 0.291 93 A C 0.369 177.961 177.584 0.014 0.000 1.048 93 A CA -0.275 51.780 52.037 0.031 0.000 0.661 93 A CB 0.523 19.550 19.000 0.046 0.000 1.288 93 A HN -0.196 nan 8.150 nan 0.000 0.424 94 S N -0.790 114.933 115.700 0.038 0.000 2.619 94 S HA 0.452 4.918 4.470 -0.006 0.000 0.238 94 S C 0.226 174.841 174.600 0.026 0.000 1.068 94 S CA 0.913 59.126 58.200 0.021 0.000 0.926 94 S CB 0.666 63.877 63.200 0.017 0.000 0.864 94 S HN 1.103 nan 8.310 nan 0.000 0.493 95 T N 0.716 115.306 114.554 0.060 0.000 3.087 95 T HA 0.466 4.812 4.350 -0.006 0.000 0.351 95 T C -1.893 172.895 174.700 0.146 0.000 1.520 95 T CA -0.317 61.820 62.100 0.062 0.000 1.111 95 T CB 1.831 70.728 68.868 0.048 0.000 1.353 95 T HN 0.023 nan 8.240 nan 0.000 0.481 96 S N 1.542 117.296 115.700 0.090 0.000 2.541 96 S HA 0.769 5.235 4.470 -0.006 0.000 0.280 96 S C -1.007 173.660 174.600 0.110 0.000 1.112 96 S CA -0.412 57.883 58.200 0.157 0.000 0.925 96 S CB 1.652 64.846 63.200 -0.010 0.000 1.067 96 S HN 0.656 nan 8.310 nan 0.000 0.479 97 T N 3.966 118.620 114.554 0.167 0.000 2.772 97 T HA 0.517 4.863 4.350 -0.006 0.000 0.288 97 T C -0.954 173.862 174.700 0.192 0.000 0.994 97 T CA -0.530 61.650 62.100 0.133 0.000 0.951 97 T CB 0.987 69.922 68.868 0.112 0.000 0.933 97 T HN 0.642 nan 8.240 nan 0.000 0.447 98 E N 1.816 122.130 120.200 0.190 0.000 2.266 98 E HA 0.561 4.907 4.350 -0.006 0.000 0.268 98 E C -0.539 176.319 176.600 0.430 0.000 0.879 98 E CA -0.934 55.662 56.400 0.327 0.000 0.762 98 E CB 2.555 32.401 29.700 0.243 0.000 1.199 98 E HN 0.322 nan 8.360 nan 0.000 0.422 99 R N 2.331 123.106 120.500 0.458 0.000 2.599 99 R HA 0.379 4.715 4.340 -0.006 0.000 0.295 99 R C -1.370 175.060 176.300 0.217 0.000 0.963 99 R CA -0.967 55.317 56.100 0.306 0.000 0.883 99 R CB 0.952 31.367 30.300 0.191 0.000 1.171 99 R HN 0.385 nan 8.270 nan 0.000 0.450 100 L N 4.337 125.424 121.223 -0.227 0.000 2.315 100 L HA 0.197 4.533 4.340 -0.006 0.000 0.283 100 L C 0.421 177.243 176.870 -0.079 0.000 1.089 100 L CA 0.707 55.326 54.840 -0.369 0.000 0.833 100 L CB 1.011 42.484 42.059 -0.976 0.000 1.170 100 L HN 0.762 nan 8.230 nan 0.000 0.442 101 E N 4.767 125.019 120.200 0.086 0.000 2.290 101 E HA 0.117 4.463 4.350 -0.006 0.000 0.197 101 E C -0.572 176.152 176.600 0.207 0.000 0.948 101 E CA 0.475 56.953 56.400 0.130 0.000 0.895 101 E CB 0.694 30.487 29.700 0.154 0.000 0.865 101 E HN 0.493 nan 8.360 nan 0.000 0.486 102 F N 0.266 120.238 119.950 0.036 0.000 2.650 102 F HA 0.386 4.905 4.527 -0.014 0.000 0.310 102 F C -1.750 174.097 175.800 0.078 0.000 1.112 102 F CA -0.844 57.186 58.000 0.050 0.000 0.986 102 F CB 1.525 40.558 39.000 0.055 0.000 1.285 102 F HN -0.367 nan 8.300 nan 0.000 0.440 103 V N 4.230 123.709 119.914 -0.724 0.000 2.851 103 V HA 0.419 4.535 4.120 -0.006 0.000 0.307 103 V C -1.761 173.955 176.094 -0.630 0.000 1.129 103 V CA -0.731 61.337 62.300 -0.387 0.000 0.932 103 V CB 2.037 33.798 31.823 -0.102 0.000 1.024 103 V HN 0.701 nan 8.190 nan 0.000 0.426 104 D N 2.195 122.434 120.400 -0.269 0.000 2.358 104 D HA 0.287 4.923 4.640 -0.006 0.000 0.253 104 D C 0.137 176.350 176.300 -0.144 0.000 1.288 104 D CA -0.234 53.653 54.000 -0.188 0.000 0.950 104 D CB 1.652 42.426 40.800 -0.044 0.000 1.197 104 D HN 0.580 nan 8.370 nan 0.000 0.550 105 D N 1.527 121.892 120.400 -0.057 0.000 2.348 105 D HA -0.083 4.553 4.640 -0.006 0.000 0.216 105 D C 0.653 176.812 176.300 -0.234 0.000 0.970 105 D CA 0.564 54.538 54.000 -0.044 0.000 0.889 105 D CB 0.793 41.658 40.800 0.109 0.000 0.912 105 D HN 0.473 nan 8.370 nan 0.000 0.524 106 D N -0.415 119.846 120.400 -0.231 0.000 2.216 106 D HA -0.035 4.601 4.640 -0.006 0.000 0.208 106 D C 1.723 177.744 176.300 -0.465 0.000 0.960 106 D CA 0.681 54.488 54.000 -0.322 0.000 0.861 106 D CB -0.014 40.602 40.800 -0.306 0.000 0.985 106 D HN 0.391 nan 8.370 nan 0.000 0.493 107 H N 0.461 119.359 119.070 -0.288 0.000 2.563 107 H HA 0.243 4.786 4.556 -0.022 0.000 0.264 107 H C 0.119 175.128 175.328 -0.532 0.000 0.957 107 H CA 0.175 56.032 56.048 -0.319 0.000 1.173 107 H CB 0.714 30.338 29.762 -0.230 0.000 1.420 107 H HN 0.030 nan 8.280 nan 0.000 0.551 108 R N 0.422 120.463 120.500 -0.765 0.000 3.152 108 R HA -0.109 4.227 4.340 -0.006 0.000 0.252 108 R C -1.254 174.507 176.300 -0.897 0.000 0.930 108 R CA 0.085 55.227 56.100 -1.597 0.000 0.642 108 R CB -1.875 27.650 30.300 -1.292 0.000 1.205 108 R HN -0.033 nan 8.270 nan 0.000 0.452 109 V N 2.618 122.239 119.914 -0.488 0.000 2.709 109 V HA 0.736 4.852 4.120 -0.006 0.000 0.308 109 V C 0.274 176.583 176.094 0.359 0.000 1.062 109 V CA -0.777 61.497 62.300 -0.044 0.000 0.901 109 V CB 2.224 33.839 31.823 -0.347 0.000 1.003 109 V HN 0.375 nan 8.190 nan 0.000 0.425 110 L N 1.647 123.144 121.223 0.455 0.000 2.479 110 L HA 1.002 5.338 4.340 -0.006 0.000 0.255 110 L C -1.064 176.046 176.870 0.399 0.000 1.026 110 L CA -0.333 54.792 54.840 0.475 0.000 0.842 110 L CB 2.391 44.697 42.059 0.411 0.000 1.444 110 L HN 0.648 nan 8.230 nan 0.000 0.409 111 S N 0.787 116.727 115.700 0.401 0.000 2.536 111 S HA 0.864 5.330 4.470 -0.006 0.000 0.271 111 S C -1.266 173.553 174.600 0.366 0.000 1.134 111 S CA -0.474 57.903 58.200 0.295 0.000 0.897 111 S CB 1.563 64.869 63.200 0.177 0.000 1.094 111 S HN 0.817 nan 8.310 nan 0.000 0.473 112 F N 2.257 122.330 119.950 0.206 0.000 2.643 112 F HA 0.881 5.404 4.527 -0.007 0.000 0.314 112 F C -0.868 175.062 175.800 0.217 0.000 1.096 112 F CA -1.122 57.011 58.000 0.221 0.000 0.953 112 F CB 1.182 40.390 39.000 0.347 0.000 1.345 112 F HN 0.740 nan 8.300 nan 0.000 0.468 113 R N 1.456 122.152 120.500 0.326 0.000 2.725 113 R HA 0.791 5.127 4.340 -0.006 0.000 0.277 113 R C -2.035 174.501 176.300 0.393 0.000 0.987 113 R CA -1.049 55.169 56.100 0.197 0.000 0.901 113 R CB 1.810 32.185 30.300 0.125 0.000 1.207 113 R HN 0.631 nan 8.270 nan 0.000 0.463 114 V N 2.299 122.434 119.914 0.368 0.000 2.715 114 V HA 0.048 4.164 4.120 -0.006 0.000 0.299 114 V C 0.494 176.739 176.094 0.251 0.000 1.054 114 V CA 0.074 62.591 62.300 0.361 0.000 1.077 114 V CB 1.519 33.586 31.823 0.406 0.000 0.972 114 V HN 0.732 nan 8.190 nan 0.000 0.484 115 V N 2.637 122.682 119.914 0.217 0.000 3.411 115 V HA 0.610 4.726 4.120 -0.006 0.000 0.287 115 V C 0.516 176.675 176.094 0.107 0.000 1.543 115 V CA 1.026 63.416 62.300 0.150 0.000 1.028 115 V CB 0.464 32.379 31.823 0.153 0.000 0.840 115 V HN 1.140 nan 8.190 nan 0.000 0.435 116 G N -1.354 107.514 108.800 0.114 0.000 2.327 116 G HA2 0.565 4.521 3.960 -0.006 0.000 0.291 116 G HA3 0.565 4.521 3.960 -0.006 0.000 0.291 116 G C -0.246 174.689 174.900 0.059 0.000 1.290 116 G CA 0.214 45.343 45.100 0.049 0.000 0.857 116 G HN 1.254 nan 8.290 nan 0.000 0.520 117 G N -1.327 107.474 108.800 0.002 0.000 2.440 117 G HA2 0.369 4.326 3.960 -0.006 0.000 0.684 117 G HA3 0.369 4.326 3.960 -0.006 0.000 0.684 117 G C -0.738 174.120 174.900 -0.070 0.000 1.309 117 G CA -0.042 45.080 45.100 0.036 0.000 0.931 117 G HN 0.910 nan 8.290 nan 0.000 0.612 118 E N 1.853 122.067 120.200 0.022 0.000 1.924 118 E HA 0.435 4.781 4.350 -0.006 0.000 0.261 118 E C 0.650 177.290 176.600 0.067 0.000 1.088 118 E CA -0.294 56.102 56.400 -0.007 0.000 0.909 118 E CB 0.241 29.950 29.700 0.015 0.000 1.112 118 E HN 0.700 nan 8.360 nan 0.000 0.425 119 H N -0.074 118.988 119.070 -0.013 0.000 2.888 119 H HA 0.358 4.910 4.556 -0.007 0.000 0.267 119 H C -0.222 175.093 175.328 -0.022 0.000 1.482 119 H CA -0.991 55.041 56.048 -0.026 0.000 1.165 119 H CB 0.813 30.562 29.762 -0.023 0.000 1.866 119 H HN 0.172 nan 8.280 nan 0.000 0.599 120 R N -0.167 120.415 120.500 0.138 0.000 2.476 120 R HA 0.348 4.685 4.340 -0.006 0.000 0.276 120 R C 0.349 176.724 176.300 0.125 0.000 0.941 120 R CA -0.137 55.989 56.100 0.043 0.000 1.088 120 R CB 0.717 31.012 30.300 -0.007 0.000 1.216 120 R HN 0.292 nan 8.270 nan 0.000 0.533 121 L N 2.499 123.940 121.223 0.363 0.000 2.533 121 L HA 0.164 4.500 4.340 -0.006 0.000 0.239 121 L C -0.226 176.817 176.870 0.288 0.000 1.376 121 L CA -0.215 54.806 54.840 0.302 0.000 1.240 121 L CB -0.511 41.675 42.059 0.212 0.000 1.487 121 L HN -0.215 nan 8.230 nan 0.000 0.419 122 K N 1.711 122.204 120.400 0.155 0.000 2.412 122 K HA 0.049 4.365 4.320 -0.006 0.000 0.281 122 K C 0.820 177.507 176.600 0.145 0.000 1.027 122 K CA 0.280 56.634 56.287 0.112 0.000 0.989 122 K CB 0.079 32.608 32.500 0.047 0.000 0.935 122 K HN 0.261 nan 8.250 nan 0.000 0.475 123 N N 1.445 120.232 118.700 0.144 0.000 2.741 123 N HA -0.298 4.438 4.740 -0.006 0.000 0.250 123 N C -0.830 174.767 175.510 0.146 0.000 1.115 123 N CA 0.552 53.678 53.050 0.127 0.000 0.724 123 N CB -1.840 36.695 38.487 0.081 0.000 1.090 123 N HN 0.613 nan 8.380 nan 0.000 0.558 124 Y N 1.572 121.927 120.300 0.093 0.000 2.620 124 Y HA 0.149 4.696 4.550 -0.005 0.000 0.330 124 Y C 0.679 176.579 175.900 -0.001 0.000 1.186 124 Y CA 0.645 58.780 58.100 0.058 0.000 1.467 124 Y CB 0.495 38.983 38.460 0.048 0.000 1.262 124 Y HN 0.091 nan 8.280 nan 0.000 0.550 125 K N 4.250 124.290 120.400 -0.599 0.000 2.535 125 K HA 0.553 4.869 4.320 -0.006 0.000 0.251 125 K C -1.670 174.546 176.600 -0.641 0.000 0.942 125 K CA -0.589 55.418 56.287 -0.468 0.000 0.798 125 K CB 1.237 33.620 32.500 -0.195 0.000 1.267 125 K HN 0.696 nan 8.250 nan 0.000 0.434 126 S N 1.024 116.382 115.700 -0.570 0.000 2.568 126 S HA 0.707 5.173 4.470 -0.006 0.000 0.293 126 S C -0.952 173.591 174.600 -0.096 0.000 1.089 126 S CA -0.776 57.252 58.200 -0.285 0.000 0.945 126 S CB 1.903 65.014 63.200 -0.149 0.000 1.077 126 S HN 0.240 nan 8.310 nan 0.000 0.485 127 V N 1.683 121.624 119.914 0.046 0.000 2.531 127 V HA 0.613 4.729 4.120 -0.006 0.000 0.301 127 V C -0.471 175.759 176.094 0.227 0.000 1.034 127 V CA -0.432 61.905 62.300 0.061 0.000 0.865 127 V CB 1.667 33.406 31.823 -0.139 0.000 0.995 127 V HN 1.057 nan 8.190 nan 0.000 0.424 128 T N 3.381 118.095 114.554 0.267 0.000 2.792 128 T HA 0.604 4.950 4.350 -0.006 0.000 0.280 128 T C -0.117 174.769 174.700 0.309 0.000 0.990 128 T CA -0.524 61.791 62.100 0.357 0.000 0.960 128 T CB 1.518 70.602 68.868 0.359 0.000 0.939 128 T HN 0.853 nan 8.240 nan 0.000 0.439 129 S N 1.611 117.517 115.700 0.342 0.000 2.513 129 S HA 0.781 5.247 4.470 -0.006 0.000 0.299 129 S C -0.733 173.972 174.600 0.174 0.000 1.087 129 S CA -0.773 57.547 58.200 0.200 0.000 1.012 129 S CB 1.448 64.787 63.200 0.231 0.000 1.044 129 S HN 0.416 nan 8.310 nan 0.000 0.485 130 V N 3.311 123.276 119.914 0.084 0.000 2.384 130 V HA 0.501 4.618 4.120 -0.006 0.000 0.287 130 V C -0.756 175.318 176.094 -0.033 0.000 1.020 130 V CA -0.733 61.611 62.300 0.074 0.000 0.850 130 V CB 1.200 33.113 31.823 0.151 0.000 0.987 130 V HN 0.949 nan 8.190 nan 0.000 0.436 131 N N 4.021 122.713 118.700 -0.015 0.000 2.531 131 N HA 0.278 5.014 4.740 -0.006 0.000 0.268 131 N C -0.622 174.751 175.510 -0.228 0.000 1.023 131 N CA -0.434 52.535 53.050 -0.136 0.000 0.896 131 N CB 2.530 40.974 38.487 -0.071 0.000 1.233 131 N HN 0.731 nan 8.380 nan 0.000 0.512 132 E N 2.109 122.118 120.200 -0.317 0.000 2.313 132 E HA 0.330 4.676 4.350 -0.006 0.000 0.276 132 E C -1.023 175.236 176.600 -0.570 0.000 1.031 132 E CA -0.127 56.092 56.400 -0.302 0.000 0.857 132 E CB 0.739 30.323 29.700 -0.192 0.000 1.040 132 E HN 0.268 nan 8.360 nan 0.000 0.408 133 F N 2.519 122.203 119.950 -0.443 0.000 2.593 133 F HA 0.423 4.949 4.527 -0.002 0.000 0.320 133 F C -0.367 175.226 175.800 -0.347 0.000 1.060 133 F CA -0.913 56.799 58.000 -0.480 0.000 0.940 133 F CB 1.376 39.851 39.000 -0.874 0.000 1.268 133 F HN 0.298 nan 8.300 nan 0.000 0.475 134 L N 2.559 123.813 121.223 0.052 0.000 2.305 134 L HA 0.438 4.774 4.340 -0.006 0.000 0.284 134 L C -0.213 176.763 176.870 0.178 0.000 1.013 134 L CA -0.544 54.348 54.840 0.087 0.000 0.819 134 L CB 0.827 42.918 42.059 0.053 0.000 1.227 134 L HN 0.574 nan 8.230 nan 0.000 0.417 135 N N 5.178 124.021 118.700 0.237 0.000 3.254 135 N HA 0.006 4.742 4.740 -0.006 0.000 0.308 135 N C -0.461 175.131 175.510 0.138 0.000 1.281 135 N CA 0.003 53.201 53.050 0.247 0.000 1.212 135 N CB 0.229 38.882 38.487 0.276 0.000 1.478 135 N HN 0.675 nan 8.380 nan 0.000 0.548 136 Q N 1.118 120.985 119.800 0.112 0.000 2.279 136 Q HA 0.105 4.441 4.340 -0.006 0.000 0.256 136 Q C -1.138 174.901 176.000 0.065 0.000 0.937 136 Q CA -0.565 55.283 55.803 0.074 0.000 0.933 136 Q CB 0.882 29.657 28.738 0.061 0.000 1.189 136 Q HN 0.240 nan 8.270 nan 0.000 0.417 137 D N 1.466 121.895 120.400 0.048 0.000 2.210 137 D HA 0.285 4.921 4.640 -0.006 0.000 0.249 137 D C -0.138 176.187 176.300 0.041 0.000 1.078 137 D CA 0.264 54.288 54.000 0.041 0.000 0.875 137 D CB 1.294 42.111 40.800 0.028 0.000 1.175 137 D HN 0.604 nan 8.370 nan 0.000 0.440 138 S N 1.680 117.405 115.700 0.042 0.000 3.505 138 S HA 0.033 4.499 4.470 -0.006 0.000 0.095 138 S C 1.414 176.041 174.600 0.045 0.000 0.745 138 S CA 1.119 59.342 58.200 0.038 0.000 1.451 138 S CB -1.265 61.962 63.200 0.044 0.000 0.818 138 S HN 1.149 nan 8.310 nan 0.000 0.657 139 G N 1.925 110.759 108.800 0.056 0.000 2.347 139 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.247 139 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.247 139 G C -0.082 174.859 174.900 0.069 0.000 1.037 139 G CA 0.748 45.880 45.100 0.053 0.000 0.622 139 G HN 0.756 nan 8.290 nan 0.000 0.521 140 K N 0.964 121.418 120.400 0.089 0.000 2.185 140 K HA 0.561 4.877 4.320 -0.006 0.000 0.271 140 K C 0.804 177.505 176.600 0.169 0.000 1.013 140 K CA -0.076 56.278 56.287 0.112 0.000 0.943 140 K CB 2.283 34.845 32.500 0.104 0.000 0.998 140 K HN 0.602 nan 8.250 nan 0.000 0.468 141 V N 0.066 120.070 119.914 0.150 0.000 2.997 141 V HA 0.571 4.687 4.120 -0.006 0.000 0.311 141 V C -0.575 175.682 176.094 0.273 0.000 1.066 141 V CA -0.470 61.919 62.300 0.149 0.000 1.039 141 V CB 0.280 32.140 31.823 0.062 0.000 1.081 141 V HN 0.880 nan 8.190 nan 0.000 0.467 142 Y N -0.663 119.725 120.300 0.147 0.000 2.705 142 Y HA 0.859 5.407 4.550 -0.003 0.000 0.332 142 Y C -0.634 175.349 175.900 0.139 0.000 1.221 142 Y CA -0.945 57.233 58.100 0.130 0.000 1.059 142 Y CB 1.300 39.831 38.460 0.118 0.000 1.298 142 Y HN 0.627 nan 8.280 nan 0.000 0.459 143 T N 1.761 116.474 114.554 0.265 0.000 2.861 143 T HA 0.595 4.941 4.350 -0.006 0.000 0.287 143 T C -1.452 173.403 174.700 0.259 0.000 1.003 143 T CA -0.690 61.513 62.100 0.172 0.000 0.977 143 T CB 1.708 70.641 68.868 0.109 0.000 0.996 143 T HN 0.591 nan 8.240 nan 0.000 0.448 144 V N 3.556 123.637 119.914 0.278 0.000 2.357 144 V HA 0.386 4.502 4.120 -0.006 0.000 0.284 144 V C -0.113 176.082 176.094 0.168 0.000 1.018 144 V CA -0.738 61.705 62.300 0.238 0.000 0.841 144 V CB 1.570 33.581 31.823 0.313 0.000 0.991 144 V HN 0.719 nan 8.190 nan 0.000 0.437 145 V N 6.974 126.962 119.914 0.125 0.000 2.383 145 V HA 0.385 4.502 4.120 -0.006 0.000 0.275 145 V C 0.055 176.209 176.094 0.099 0.000 1.036 145 V CA -0.365 62.007 62.300 0.121 0.000 0.889 145 V CB 1.325 33.218 31.823 0.117 0.000 0.985 145 V HN 0.614 nan 8.190 nan 0.000 0.459 146 L N 5.014 126.288 121.223 0.084 0.000 2.275 146 L HA 0.608 4.944 4.340 -0.006 0.000 0.288 146 L C 0.075 176.986 176.870 0.068 0.000 1.046 146 L CA -0.060 54.753 54.840 -0.046 0.000 0.805 146 L CB 1.293 43.161 42.059 -0.319 0.000 1.193 146 L HN 0.686 nan 8.230 nan 0.000 0.426 147 E N 2.558 122.802 120.200 0.074 0.000 2.265 147 E HA 0.404 4.750 4.350 -0.006 0.000 0.262 147 E C -1.207 175.516 176.600 0.205 0.000 0.889 147 E CA -0.441 56.094 56.400 0.225 0.000 0.789 147 E CB 1.638 31.496 29.700 0.264 0.000 1.221 147 E HN 0.617 nan 8.360 nan 0.000 0.414 148 S N 3.099 118.974 115.700 0.292 0.000 2.568 148 S HA 0.743 5.209 4.470 -0.006 0.000 0.302 148 S C -0.848 173.856 174.600 0.173 0.000 1.082 148 S CA -0.700 57.624 58.200 0.206 0.000 1.009 148 S CB 0.903 64.275 63.200 0.288 0.000 1.069 148 S HN 0.545 nan 8.310 nan 0.000 0.500 149 Y N -1.737 118.594 120.300 0.053 0.000 2.588 149 Y HA 0.823 5.370 4.550 -0.006 0.000 0.343 149 Y C -0.898 174.929 175.900 -0.121 0.000 1.065 149 Y CA -1.040 56.959 58.100 -0.168 0.000 1.038 149 Y CB 1.220 39.497 38.460 -0.305 0.000 1.297 149 Y HN 0.607 nan 8.280 nan 0.000 0.467 150 T N 2.631 117.190 114.554 0.008 0.000 2.863 150 T HA 0.652 4.998 4.350 -0.006 0.000 0.285 150 T C -1.591 173.152 174.700 0.071 0.000 1.009 150 T CA -0.709 61.432 62.100 0.068 0.000 0.989 150 T CB 1.664 70.539 68.868 0.011 0.000 1.004 150 T HN 0.804 nan 8.240 nan 0.000 0.455 151 V N 2.088 122.118 119.914 0.194 0.000 3.012 151 V HA 0.420 4.536 4.120 -0.006 0.000 0.307 151 V C -1.500 174.687 176.094 0.156 0.000 1.166 151 V CA -0.965 61.455 62.300 0.199 0.000 0.974 151 V CB 2.394 34.410 31.823 0.322 0.000 1.040 151 V HN 0.854 nan 8.190 nan 0.000 0.428 152 D N 4.414 124.891 120.400 0.128 0.000 2.390 152 D HA 0.308 4.945 4.640 -0.006 0.000 0.249 152 D C 0.345 176.702 176.300 0.095 0.000 1.144 152 D CA 0.444 54.500 54.000 0.093 0.000 0.880 152 D CB 0.996 41.839 40.800 0.072 0.000 1.182 152 D HN 0.502 nan 8.370 nan 0.000 0.451 153 I N 4.408 125.024 120.570 0.076 0.000 2.578 153 I HA 0.010 4.176 4.170 -0.006 0.000 0.286 153 I C -1.720 174.423 176.117 0.044 0.000 1.126 153 I CA -1.327 60.011 61.300 0.065 0.000 1.380 153 I CB -0.127 37.903 38.000 0.050 0.000 1.408 153 I HN 0.058 nan 8.210 nan 0.000 0.532 154 P HA 0.024 nan 4.420 nan 0.000 0.269 154 P C -0.672 176.629 177.300 0.002 0.000 1.217 154 P CA -0.308 62.801 63.100 0.014 0.000 0.783 154 P CB 0.386 32.084 31.700 -0.005 0.000 0.898 155 E N 0.904 121.101 120.200 -0.005 0.000 2.328 155 E HA 0.276 4.622 4.350 -0.006 0.000 0.265 155 E C 1.039 177.631 176.600 -0.013 0.000 1.057 155 E CA 0.490 56.885 56.400 -0.007 0.000 0.916 155 E CB -0.498 29.196 29.700 -0.010 0.000 0.993 155 E HN 0.776 nan 8.360 nan 0.000 0.446 156 G N 3.178 111.972 108.800 -0.009 0.000 2.143 156 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.249 156 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.249 156 G C -0.090 174.800 174.900 -0.015 0.000 0.981 156 G CA -0.218 44.874 45.100 -0.012 0.000 0.665 156 G HN 0.485 nan 8.290 nan 0.000 0.528 157 N N 0.255 118.947 118.700 -0.013 0.000 2.477 157 N HA 0.698 5.434 4.740 -0.006 0.000 0.284 157 N C 0.475 175.987 175.510 0.004 0.000 1.182 157 N CA 0.295 53.339 53.050 -0.011 0.000 0.949 157 N CB 1.223 39.700 38.487 -0.017 0.000 1.204 157 N HN 0.444 nan 8.380 nan 0.000 0.526 158 T N -3.414 111.145 114.554 0.009 0.000 2.934 158 T HA 0.258 4.605 4.350 -0.006 0.000 0.283 158 T C 1.014 175.732 174.700 0.031 0.000 1.005 158 T CA -0.647 61.464 62.100 0.017 0.000 1.041 158 T CB 1.542 70.419 68.868 0.015 0.000 1.042 158 T HN 0.584 nan 8.240 nan 0.000 0.505 159 E N 0.778 120.996 120.200 0.032 0.000 2.058 159 E HA -0.255 4.091 4.350 -0.006 0.000 0.194 159 E C 1.602 178.234 176.600 0.054 0.000 0.997 159 E CA 1.836 58.262 56.400 0.043 0.000 0.801 159 E CB -0.127 29.589 29.700 0.027 0.000 0.746 159 E HN 0.808 nan 8.360 nan 0.000 0.450 160 E N 0.952 121.176 120.200 0.040 0.000 2.085 160 E HA -0.198 4.148 4.350 -0.006 0.000 0.194 160 E C 1.819 178.458 176.600 0.065 0.000 0.994 160 E CA 1.626 58.052 56.400 0.044 0.000 0.801 160 E CB -0.267 29.451 29.700 0.029 0.000 0.743 160 E HN 0.360 nan 8.360 nan 0.000 0.453 161 D N -0.430 120.005 120.400 0.059 0.000 2.144 161 D HA -0.077 4.559 4.640 -0.006 0.000 0.200 161 D C 1.818 178.185 176.300 0.112 0.000 0.978 161 D CA 1.399 55.442 54.000 0.071 0.000 0.833 161 D CB -0.452 40.370 40.800 0.038 0.000 0.961 161 D HN 0.140 nan 8.370 nan 0.000 0.470 162 T N 0.479 115.096 114.554 0.106 0.000 2.674 162 T HA -0.166 4.180 4.350 -0.006 0.000 0.265 162 T C 1.841 176.676 174.700 0.224 0.000 1.039 162 T CA 1.389 63.579 62.100 0.151 0.000 1.150 162 T CB -0.125 68.822 68.868 0.131 0.000 0.864 162 T HN 0.148 nan 8.240 nan 0.000 0.427 163 K N 0.451 120.973 120.400 0.203 0.000 2.103 163 K HA -0.139 4.177 4.320 -0.006 0.000 0.207 163 K C 2.371 179.098 176.600 0.211 0.000 1.048 163 K CA 1.454 57.891 56.287 0.249 0.000 0.930 163 K CB -0.230 32.363 32.500 0.155 0.000 0.716 163 K HN 0.211 nan 8.250 nan 0.000 0.444 164 M N 0.240 119.936 119.600 0.161 0.000 2.086 164 M HA -0.126 4.350 4.480 -0.006 0.000 0.261 164 M C 1.786 178.175 176.300 0.149 0.000 1.067 164 M CA 1.582 56.962 55.300 0.133 0.000 1.116 164 M CB -0.535 32.131 32.600 0.111 0.000 1.348 164 M HN 0.247 nan 8.290 nan 0.000 0.407 165 F N -0.009 119.965 119.950 0.041 0.000 2.075 165 F HA -0.150 4.373 4.527 -0.006 0.000 0.297 165 F C 1.842 177.646 175.800 0.007 0.000 1.113 165 F CA 2.088 60.094 58.000 0.011 0.000 1.218 165 F CB -0.671 38.320 39.000 -0.016 0.000 0.984 165 F HN 0.027 nan 8.300 nan 0.000 0.472 166 V N 0.491 120.432 119.914 0.045 0.000 2.358 166 V HA -0.285 3.831 4.120 -0.006 0.000 0.246 166 V C 2.039 178.091 176.094 -0.070 0.000 1.047 166 V CA 2.124 64.338 62.300 -0.143 0.000 1.035 166 V CB -0.869 30.799 31.823 -0.257 0.000 0.658 166 V HN 0.250 nan 8.190 nan 0.000 0.452 167 D N 0.189 120.663 120.400 0.123 0.000 2.149 167 D HA -0.145 4.491 4.640 -0.006 0.000 0.198 167 D C 2.289 178.611 176.300 0.037 0.000 0.990 167 D CA 1.853 55.948 54.000 0.158 0.000 0.839 167 D CB -0.487 40.406 40.800 0.155 0.000 0.948 167 D HN 0.400 nan 8.370 nan 0.000 0.460 168 T N 0.233 114.760 114.554 -0.045 0.000 2.708 168 T HA -0.096 4.250 4.350 -0.006 0.000 0.266 168 T C 2.234 176.871 174.700 -0.105 0.000 1.037 168 T CA 0.836 62.887 62.100 -0.081 0.000 1.146 168 T CB -0.353 68.451 68.868 -0.107 0.000 0.865 168 T HN -0.022 nan 8.240 nan 0.000 0.435 169 V N 1.244 121.036 119.914 -0.205 0.000 2.261 169 V HA -0.162 3.954 4.120 -0.006 0.000 0.246 169 V C 2.686 178.770 176.094 -0.017 0.000 1.047 169 V CA 1.460 63.691 62.300 -0.116 0.000 1.015 169 V CB -0.796 30.866 31.823 -0.268 0.000 0.642 169 V HN 0.301 nan 8.190 nan 0.000 0.446 170 V N -0.090 119.830 119.914 0.010 0.000 2.332 170 V HA -0.285 3.831 4.120 -0.006 0.000 0.248 170 V C 2.505 178.659 176.094 0.100 0.000 1.055 170 V CA 2.318 64.682 62.300 0.107 0.000 1.038 170 V CB -0.730 31.211 31.823 0.197 0.000 0.651 170 V HN 0.492 nan 8.190 nan 0.000 0.450 171 K N 0.390 120.829 120.400 0.064 0.000 2.026 171 K HA -0.120 4.196 4.320 -0.006 0.000 0.208 171 K C 1.915 178.525 176.600 0.017 0.000 1.048 171 K CA 1.646 57.960 56.287 0.045 0.000 0.929 171 K CB -0.692 31.823 32.500 0.025 0.000 0.713 171 K HN 0.412 nan 8.250 nan 0.000 0.439 172 L N 0.713 121.918 121.223 -0.030 0.000 2.042 172 L HA -0.238 4.098 4.340 -0.006 0.000 0.210 172 L C 1.951 178.823 176.870 0.004 0.000 1.076 172 L CA 1.394 56.177 54.840 -0.095 0.000 0.749 172 L CB -0.644 41.250 42.059 -0.275 0.000 0.893 172 L HN 0.259 nan 8.230 nan 0.000 0.432 173 N N 0.197 118.936 118.700 0.064 0.000 2.120 173 N HA -0.161 4.576 4.740 -0.006 0.000 0.188 173 N C 1.926 177.585 175.510 0.249 0.000 1.024 173 N CA 1.298 54.448 53.050 0.167 0.000 0.852 173 N CB -0.394 38.195 38.487 0.170 0.000 1.003 173 N HN 0.311 nan 8.380 nan 0.000 0.424 174 L N 1.049 122.371 121.223 0.166 0.000 2.093 174 L HA -0.125 4.211 4.340 -0.006 0.000 0.208 174 L C 2.353 179.271 176.870 0.081 0.000 1.085 174 L CA 0.975 55.891 54.840 0.126 0.000 0.755 174 L CB -0.376 41.747 42.059 0.106 0.000 0.904 174 L HN 0.188 nan 8.230 nan 0.000 0.435 175 Q N 0.045 119.884 119.800 0.065 0.000 2.079 175 Q HA -0.253 4.083 4.340 -0.006 0.000 0.200 175 Q C 2.195 178.233 176.000 0.062 0.000 0.974 175 Q CA 1.492 57.322 55.803 0.044 0.000 0.840 175 Q CB -0.099 28.650 28.738 0.019 0.000 0.898 175 Q HN 0.356 nan 8.270 nan 0.000 0.430 176 K N 0.637 121.098 120.400 0.101 0.000 2.097 176 K HA -0.167 4.149 4.320 -0.006 0.000 0.205 176 K C 2.035 178.716 176.600 0.135 0.000 1.050 176 K CA 0.623 56.988 56.287 0.131 0.000 0.938 176 K CB -0.069 32.529 32.500 0.165 0.000 0.718 176 K HN 0.060 nan 8.250 nan 0.000 0.442 177 L N 0.689 121.988 121.223 0.128 0.000 2.012 177 L HA -0.090 4.246 4.340 -0.006 0.000 0.210 177 L C 2.143 178.969 176.870 -0.073 0.000 1.073 177 L CA 2.398 57.159 54.840 -0.132 0.000 0.748 177 L CB -1.095 40.795 42.059 -0.281 0.000 0.891 177 L HN 0.286 nan 8.230 nan 0.000 0.431 178 G N -1.268 107.525 108.800 -0.011 0.000 2.442 178 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.219 178 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.219 178 G C 1.495 176.408 174.900 0.021 0.000 1.141 178 G CA 1.166 46.270 45.100 0.007 0.000 0.763 178 G HN 0.369 nan 8.290 nan 0.000 0.554 179 V N 1.284 121.216 119.914 0.030 0.000 2.379 179 V HA -0.035 4.081 4.120 -0.006 0.000 0.245 179 V C 3.279 179.392 176.094 0.032 0.000 1.044 179 V CA 1.766 64.088 62.300 0.037 0.000 1.036 179 V CB -0.739 31.110 31.823 0.043 0.000 0.664 179 V HN 0.475 nan 8.190 nan 0.000 0.453 180 A N 0.403 123.238 122.820 0.025 0.000 1.883 180 A HA -0.173 4.143 4.320 -0.006 0.000 0.217 180 A C 2.428 180.013 177.584 0.002 0.000 1.186 180 A CA 2.290 54.337 52.037 0.017 0.000 0.624 180 A CB -0.894 18.107 19.000 0.003 0.000 0.822 180 A HN 0.572 nan 8.150 nan 0.000 0.444 181 A N -0.718 122.093 122.820 -0.016 0.000 1.972 181 A HA -0.063 4.253 4.320 -0.006 0.000 0.219 181 A C 2.310 179.910 177.584 0.026 0.000 1.169 181 A CA 2.439 54.472 52.037 -0.005 0.000 0.635 181 A CB -1.016 17.977 19.000 -0.011 0.000 0.810 181 A HN 0.812 nan 8.150 nan 0.000 0.446 182 T N -5.251 109.324 114.554 0.037 0.000 3.037 182 T HA 0.220 4.567 4.350 -0.006 0.000 0.251 182 T C 1.448 176.173 174.700 0.043 0.000 1.079 182 T CA 1.131 63.262 62.100 0.051 0.000 1.067 182 T CB 0.328 69.238 68.868 0.070 0.000 0.948 182 T HN 0.250 nan 8.240 nan 0.000 0.496 183 S N 0.486 116.208 115.700 0.038 0.000 2.882 183 S HA 0.630 5.096 4.470 -0.006 0.000 0.258 183 S C 0.928 175.552 174.600 0.040 0.000 1.081 183 S CA -0.039 58.183 58.200 0.036 0.000 0.886 183 S CB 0.300 63.521 63.200 0.034 0.000 0.855 183 S HN 0.743 nan 8.310 nan 0.000 0.467 184 A N 2.811 125.658 122.820 0.046 0.000 2.286 184 A HA 0.699 5.015 4.320 -0.006 0.000 0.286 184 A C -2.556 175.073 177.584 0.075 0.000 1.097 184 A CA -1.372 50.704 52.037 0.065 0.000 0.821 184 A CB -0.582 18.465 19.000 0.078 0.000 1.076 184 A HN 0.126 nan 8.150 nan 0.000 0.490 185 P HA 0.048 nan 4.420 nan 0.000 0.270 185 P C 0.368 177.744 177.300 0.126 0.000 1.221 185 P CA 0.200 63.388 63.100 0.147 0.000 0.788 185 P CB 0.268 32.105 31.700 0.228 0.000 0.904 186 M N 0.232 119.877 119.600 0.075 0.000 2.493 186 M HA 0.027 4.503 4.480 -0.006 0.000 0.244 186 M C 1.027 177.293 176.300 -0.056 0.000 1.182 186 M CA -0.129 55.162 55.300 -0.015 0.000 0.981 186 M CB -0.663 31.934 32.600 -0.004 0.000 1.551 186 M HN 0.523 nan 8.290 nan 0.000 0.476 187 H N 0.000 119.071 119.070 0.001 0.000 2.539 187 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 187 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 187 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 187 H HN 0.000 nan 8.280 nan 0.000 0.496