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 3lv6_1_A DATA FIRST_RESID 8 DATA SEQUENCE VMDVMNRLIL AMDLMNRDDA LRVTGEVREY IDTVKIGYPL VLSEGMDIIA DATA SEQUENCE EFRKRFGCRI IADFKVADIP ETNEKICRAT FKAGADAIIV HGFPGADSVR DATA SEQUENCE ACLNVAEEMG REVFLLTEMS HPGAEMFIQG AADEIARMGV DLGVKNYVGP DATA SEQUENCE STRPERLSRL REIIGQDSFL ISPGVGAQGG DPGETLRFAD AIIVGRSIYL DATA SEQUENCE ADNPAAAAAG FIESIKDL 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.882 176.094 -0.354 0.000 1.182 8 V CA 0.000 62.107 62.300 -0.321 0.000 1.235 8 V CB 0.000 31.586 31.823 -0.395 0.000 1.184 9 M N 0.632 119.926 119.600 -0.509 0.000 2.251 9 M HA 0.447 4.970 4.480 0.072 0.000 0.343 9 M C -0.162 176.001 176.300 -0.228 0.000 1.245 9 M CA 0.682 55.794 55.300 -0.313 0.000 1.061 9 M CB -0.036 32.426 32.600 -0.230 0.000 1.723 9 M HN 0.831 nan 8.290 nan 0.000 0.449 10 D N 3.948 124.300 120.400 -0.079 0.000 2.468 10 D HA 0.291 4.974 4.640 0.072 0.000 0.218 10 D C -1.067 175.261 176.300 0.047 0.000 1.155 10 D CA -0.384 53.615 54.000 -0.001 0.000 0.924 10 D CB 0.521 41.321 40.800 0.001 0.000 1.029 10 D HN 0.509 nan 8.370 nan 0.000 0.515 11 V N 5.684 125.667 119.914 0.114 0.000 2.405 11 V HA 0.083 4.246 4.120 0.072 0.000 0.264 11 V C 1.051 177.208 176.094 0.104 0.000 1.048 11 V CA -0.460 61.920 62.300 0.134 0.000 0.966 11 V CB 0.689 32.650 31.823 0.228 0.000 1.015 11 V HN 0.574 nan 8.190 nan 0.000 0.477 12 M N 6.126 125.772 119.600 0.077 0.000 2.284 12 M HA 0.063 4.586 4.480 0.072 0.000 0.351 12 M C 0.969 177.317 176.300 0.079 0.000 1.443 12 M CA 0.645 55.986 55.300 0.069 0.000 1.031 12 M CB -0.269 32.365 32.600 0.056 0.000 1.893 12 M HN 0.834 nan 8.290 nan 0.000 0.456 13 N N 3.479 122.226 118.700 0.078 0.000 2.753 13 N HA -0.232 4.551 4.740 0.072 0.000 0.251 13 N C -0.537 175.015 175.510 0.070 0.000 1.097 13 N CA 1.448 54.547 53.050 0.081 0.000 0.786 13 N CB -1.084 37.467 38.487 0.107 0.000 1.137 13 N HN 0.902 nan 8.380 nan 0.000 0.566 14 R N -2.405 118.140 120.500 0.075 0.000 3.627 14 R HA -0.215 4.168 4.340 0.072 0.000 0.281 14 R C -0.418 175.905 176.300 0.038 0.000 1.140 14 R CA 1.027 57.167 56.100 0.066 0.000 0.761 14 R CB -1.603 28.726 30.300 0.048 0.000 1.181 14 R HN 0.305 nan 8.270 nan 0.000 0.472 15 L N 0.761 122.007 121.223 0.038 0.000 2.404 15 L HA 0.537 4.920 4.340 0.072 0.000 0.272 15 L C -0.631 176.239 176.870 -0.001 0.000 0.980 15 L CA -0.621 54.216 54.840 -0.004 0.000 0.836 15 L CB 1.626 43.684 42.059 -0.002 0.000 1.238 15 L HN 0.098 nan 8.230 nan 0.000 0.408 16 I N 5.312 125.865 120.570 -0.029 0.000 2.378 16 I HA 0.315 4.528 4.170 0.072 0.000 0.291 16 I C -0.624 175.466 176.117 -0.045 0.000 0.992 16 I CA -0.919 60.367 61.300 -0.023 0.000 1.154 16 I CB 1.843 39.827 38.000 -0.027 0.000 1.315 16 I HN 0.491 nan 8.210 nan 0.000 0.448 17 L N 7.062 128.273 121.223 -0.020 0.000 2.313 17 L HA 0.459 4.843 4.340 0.072 0.000 0.282 17 L C 0.364 177.241 176.870 0.010 0.000 1.092 17 L CA 0.180 55.019 54.840 -0.001 0.000 0.831 17 L CB 0.898 42.973 42.059 0.028 0.000 1.159 17 L HN 0.695 nan 8.230 nan 0.000 0.442 18 A N 6.352 129.194 122.820 0.037 0.000 2.527 18 A HA 0.411 4.774 4.320 0.072 0.000 0.313 18 A C 0.045 177.700 177.584 0.118 0.000 1.410 18 A CA -0.494 51.577 52.037 0.056 0.000 1.060 18 A CB -0.437 18.604 19.000 0.068 0.000 1.137 18 A HN 0.759 nan 8.150 nan 0.000 0.542 19 M N 3.062 122.669 119.600 0.012 0.000 2.725 19 M HA 0.245 4.769 4.480 0.072 0.000 0.322 19 M C -0.706 175.481 176.300 -0.188 0.000 1.393 19 M CA -0.679 54.581 55.300 -0.067 0.000 1.452 19 M CB -0.419 32.192 32.600 0.018 0.000 1.242 19 M HN 0.483 nan 8.290 nan 0.000 0.487 20 D N 3.582 123.753 120.400 -0.381 0.000 2.424 20 D HA 0.179 4.862 4.640 0.072 0.000 0.220 20 D C 0.082 176.128 176.300 -0.423 0.000 1.150 20 D CA 0.148 53.974 54.000 -0.289 0.000 0.831 20 D CB 0.157 40.927 40.800 -0.050 0.000 0.981 20 D HN 0.486 nan 8.370 nan 0.000 0.500 21 L N 0.337 121.209 121.223 -0.585 0.000 2.467 21 L HA 0.175 4.558 4.340 0.072 0.000 0.270 21 L C 1.532 178.323 176.870 -0.131 0.000 1.205 21 L CA 0.217 54.861 54.840 -0.327 0.000 0.828 21 L CB 0.711 42.616 42.059 -0.256 0.000 1.101 21 L HN -0.202 nan 8.230 nan 0.000 0.479 22 M N 1.881 121.444 119.600 -0.062 0.000 2.405 22 M HA 0.147 4.670 4.480 0.072 0.000 0.292 22 M C -0.538 175.764 176.300 0.004 0.000 1.111 22 M CA -0.125 55.162 55.300 -0.020 0.000 0.979 22 M CB 0.016 32.611 32.600 -0.009 0.000 1.426 22 M HN 0.696 nan 8.290 nan 0.000 0.509 23 N N -1.157 117.551 118.700 0.013 0.000 2.229 23 N HA 0.341 5.124 4.740 0.072 0.000 0.298 23 N C 0.168 175.712 175.510 0.057 0.000 1.114 23 N CA -0.965 52.104 53.050 0.032 0.000 0.776 23 N CB 1.315 39.819 38.487 0.027 0.000 1.501 23 N HN -0.068 nan 8.380 nan 0.000 0.474 24 R N 0.575 121.117 120.500 0.070 0.000 2.081 24 R HA -0.156 4.228 4.340 0.072 0.000 0.235 24 R C 0.208 176.566 176.300 0.096 0.000 1.131 24 R CA 1.869 58.033 56.100 0.107 0.000 0.960 24 R CB -0.299 30.055 30.300 0.090 0.000 0.856 24 R HN 0.695 nan 8.270 nan 0.000 0.436 25 D N 0.563 121.001 120.400 0.062 0.000 2.097 25 D HA -0.150 4.533 4.640 0.072 0.000 0.195 25 D C 1.494 177.826 176.300 0.053 0.000 0.989 25 D CA 1.325 55.355 54.000 0.050 0.000 0.827 25 D CB -0.351 40.471 40.800 0.037 0.000 0.966 25 D HN 0.281 nan 8.370 nan 0.000 0.456 26 D N 0.423 120.854 120.400 0.050 0.000 2.117 26 D HA -0.054 4.630 4.640 0.072 0.000 0.198 26 D C 2.040 178.372 176.300 0.054 0.000 0.982 26 D CA 1.138 55.166 54.000 0.046 0.000 0.828 26 D CB -0.318 40.504 40.800 0.037 0.000 0.967 26 D HN 0.116 nan 8.370 nan 0.000 0.464 27 A N 0.899 123.767 122.820 0.079 0.000 1.908 27 A HA -0.141 4.222 4.320 0.072 0.000 0.218 27 A C 2.408 180.073 177.584 0.134 0.000 1.181 27 A CA 1.027 53.149 52.037 0.142 0.000 0.627 27 A CB -0.825 18.323 19.000 0.245 0.000 0.818 27 A HN 0.193 nan 8.150 nan 0.000 0.445 28 L N -1.276 120.007 121.223 0.101 0.000 2.056 28 L HA -0.160 4.223 4.340 0.072 0.000 0.207 28 L C 2.804 179.714 176.870 0.067 0.000 1.078 28 L CA 1.667 56.537 54.840 0.050 0.000 0.749 28 L CB -0.491 41.601 42.059 0.055 0.000 0.901 28 L HN 0.454 nan 8.230 nan 0.000 0.433 29 R N 0.105 120.635 120.500 0.050 0.000 2.080 29 R HA -0.165 4.218 4.340 0.072 0.000 0.236 29 R C 2.215 178.515 176.300 0.000 0.000 1.137 29 R CA 1.899 58.021 56.100 0.037 0.000 0.943 29 R CB -0.272 30.052 30.300 0.039 0.000 0.846 29 R HN 0.150 nan 8.270 nan 0.000 0.431 30 V N 0.425 120.340 119.914 0.002 0.000 2.358 30 V HA -0.213 3.950 4.120 0.072 0.000 0.246 30 V C 2.255 178.300 176.094 -0.082 0.000 1.047 30 V CA 2.275 64.576 62.300 0.001 0.000 1.035 30 V CB -0.539 31.318 31.823 0.057 0.000 0.658 30 V HN 0.496 nan 8.190 nan 0.000 0.452 31 T N 0.358 114.795 114.554 -0.195 0.000 2.746 31 T HA -0.112 4.281 4.350 0.072 0.000 0.267 31 T C 1.936 176.215 174.700 -0.702 0.000 1.039 31 T CA 1.514 63.342 62.100 -0.454 0.000 1.142 31 T CB -0.656 67.811 68.868 -0.669 0.000 0.866 31 T HN 0.612 nan 8.240 nan 0.000 0.444 32 G N 1.243 109.667 108.800 -0.627 0.000 2.422 32 G HA2 -0.200 3.803 3.960 0.072 0.000 0.218 32 G HA3 -0.200 3.803 3.960 0.072 0.000 0.218 32 G C 1.428 176.255 174.900 -0.123 0.000 1.146 32 G CA 0.633 45.558 45.100 -0.291 0.000 0.769 32 G HN 0.515 nan 8.290 nan 0.000 0.547 33 E N -0.233 119.925 120.200 -0.070 0.000 2.204 33 E HA -0.053 4.340 4.350 0.072 0.000 0.194 33 E C 2.424 179.053 176.600 0.048 0.000 0.989 33 E CA 1.097 57.501 56.400 0.006 0.000 0.824 33 E CB 0.046 29.764 29.700 0.029 0.000 0.756 33 E HN 0.504 nan 8.360 nan 0.000 0.477 34 V N -1.494 118.428 119.914 0.013 0.000 3.542 34 V HA 0.247 4.411 4.120 0.072 0.000 0.296 34 V C 1.673 177.811 176.094 0.073 0.000 1.364 34 V CA -0.041 62.338 62.300 0.131 0.000 1.118 34 V CB 0.389 32.271 31.823 0.099 0.000 0.972 34 V HN -0.043 nan 8.190 nan 0.000 0.430 35 R N 2.902 123.365 120.500 -0.061 0.000 2.189 35 R HA -0.106 4.277 4.340 0.072 0.000 0.223 35 R C 2.087 178.338 176.300 -0.082 0.000 1.092 35 R CA 1.945 57.990 56.100 -0.090 0.000 0.989 35 R CB -0.574 29.657 30.300 -0.115 0.000 0.876 35 R HN 0.850 nan 8.270 nan 0.000 0.457 36 E N -1.500 118.595 120.200 -0.175 0.000 2.418 36 E HA -0.187 4.206 4.350 0.072 0.000 0.197 36 E C 0.576 176.939 176.600 -0.394 0.000 1.026 36 E CA 0.990 57.193 56.400 -0.329 0.000 0.862 36 E CB -0.152 29.254 29.700 -0.490 0.000 0.799 36 E HN 0.469 nan 8.360 nan 0.000 0.518 37 Y N 0.478 120.778 120.300 0.001 0.000 2.498 37 Y HA 0.419 5.012 4.550 0.072 0.000 0.259 37 Y C 0.807 176.712 175.900 0.009 0.000 1.086 37 Y CA -0.201 57.906 58.100 0.011 0.000 1.287 37 Y CB 1.011 39.482 38.460 0.019 0.000 1.146 37 Y HN -0.089 nan 8.280 nan 0.000 0.523 38 I N 1.115 121.760 120.570 0.124 0.000 2.534 38 I HA 0.178 4.391 4.170 0.072 0.000 0.288 38 I C -0.711 175.428 176.117 0.037 0.000 1.077 38 I CA -0.530 60.815 61.300 0.075 0.000 1.051 38 I CB 2.014 40.050 38.000 0.061 0.000 1.234 38 I HN 0.006 nan 8.210 nan 0.000 0.425 39 D N 2.174 122.600 120.400 0.043 0.000 2.431 39 D HA 0.091 4.774 4.640 0.072 0.000 0.213 39 D C -0.125 176.206 176.300 0.051 0.000 1.130 39 D CA -0.008 54.018 54.000 0.043 0.000 0.834 39 D CB 0.677 41.501 40.800 0.041 0.000 0.985 39 D HN 0.266 nan 8.370 nan 0.000 0.504 40 T N 0.223 114.805 114.554 0.046 0.000 2.881 40 T HA 0.503 4.896 4.350 0.072 0.000 0.291 40 T C -0.802 173.912 174.700 0.024 0.000 0.990 40 T CA -0.572 61.551 62.100 0.039 0.000 0.976 40 T CB 2.218 71.114 68.868 0.046 0.000 0.970 40 T HN -0.128 nan 8.240 nan 0.000 0.438 41 V N 3.453 123.381 119.914 0.023 0.000 2.540 41 V HA 0.509 4.672 4.120 0.072 0.000 0.302 41 V C 0.015 176.073 176.094 -0.060 0.000 1.035 41 V CA -1.028 61.281 62.300 0.015 0.000 0.873 41 V CB 2.015 33.905 31.823 0.111 0.000 0.992 41 V HN 0.729 nan 8.190 nan 0.000 0.428 42 K N 5.161 125.510 120.400 -0.085 0.000 2.253 42 K HA 0.589 4.953 4.320 0.072 0.000 0.277 42 K C -1.058 175.449 176.600 -0.155 0.000 1.053 42 K CA -0.375 55.823 56.287 -0.147 0.000 0.892 42 K CB 0.647 33.065 32.500 -0.137 0.000 1.102 42 K HN 0.631 nan 8.250 nan 0.000 0.469 43 I N 3.796 124.234 120.570 -0.220 0.000 2.354 43 I HA 0.341 4.554 4.170 0.072 0.000 0.292 43 I C 0.614 176.631 176.117 -0.167 0.000 0.989 43 I CA -0.663 60.502 61.300 -0.224 0.000 1.188 43 I CB 1.857 39.666 38.000 -0.317 0.000 1.342 43 I HN 0.765 nan 8.210 nan 0.000 0.457 44 G N 3.477 112.233 108.800 -0.073 0.000 3.075 44 G HA2 0.298 4.302 3.960 0.072 0.000 0.253 44 G HA3 0.298 4.302 3.960 0.072 0.000 0.253 44 G C -0.155 174.787 174.900 0.069 0.000 1.353 44 G CA -0.137 44.959 45.100 -0.006 0.000 1.051 44 G HN 0.444 nan 8.290 nan 0.000 0.553 45 Y N 0.497 120.853 120.300 0.094 0.000 2.293 45 Y HA 0.067 4.659 4.550 0.070 0.000 0.291 45 Y C 0.098 175.973 175.900 -0.043 0.000 1.137 45 Y CA 0.802 58.873 58.100 -0.047 0.000 1.202 45 Y CB -1.180 37.212 38.460 -0.114 0.000 0.990 45 Y HN 0.269 nan 8.280 nan 0.000 0.537 46 P HA -0.204 nan 4.420 nan 0.000 0.215 46 P C 1.875 179.191 177.300 0.026 0.000 1.157 46 P CA 1.344 64.475 63.100 0.052 0.000 0.874 46 P CB 0.007 31.722 31.700 0.024 0.000 0.790 47 L N -1.056 120.173 121.223 0.011 0.000 2.095 47 L HA -0.041 4.342 4.340 0.072 0.000 0.204 47 L C 2.178 179.059 176.870 0.018 0.000 1.080 47 L CA 1.638 56.473 54.840 -0.007 0.000 0.759 47 L CB -1.111 40.913 42.059 -0.058 0.000 0.914 47 L HN -0.215 nan 8.230 nan 0.000 0.439 48 V N -0.155 119.791 119.914 0.053 0.000 2.427 48 V HA -0.260 3.903 4.120 0.072 0.000 0.248 48 V C 2.458 178.578 176.094 0.044 0.000 1.051 48 V CA 1.812 64.155 62.300 0.071 0.000 1.048 48 V CB -0.463 31.444 31.823 0.141 0.000 0.666 48 V HN 0.410 nan 8.190 nan 0.000 0.456 49 L N -0.662 120.586 121.223 0.041 0.000 2.376 49 L HA -0.049 4.335 4.340 0.072 0.000 0.219 49 L C 2.329 179.191 176.870 -0.013 0.000 1.133 49 L CA 0.903 55.730 54.840 -0.020 0.000 0.816 49 L CB -0.386 41.635 42.059 -0.064 0.000 0.933 49 L HN 0.283 nan 8.230 nan 0.000 0.449 50 S N -0.915 114.788 115.700 0.004 0.000 2.439 50 S HA 0.013 4.526 4.470 0.072 0.000 0.224 50 S C 1.519 176.125 174.600 0.011 0.000 1.029 50 S CA 0.621 58.824 58.200 0.005 0.000 0.946 50 S CB 0.262 63.467 63.200 0.008 0.000 0.797 50 S HN 0.366 nan 8.310 nan 0.000 0.504 51 E N -0.029 120.182 120.200 0.019 0.000 2.571 51 E HA 0.334 4.727 4.350 0.072 0.000 0.222 51 E C 0.720 177.337 176.600 0.029 0.000 0.904 51 E CA 0.328 56.745 56.400 0.029 0.000 1.157 51 E CB 1.157 30.886 29.700 0.047 0.000 1.158 51 E HN 0.381 nan 8.360 nan 0.000 0.540 52 G N 1.787 110.601 108.800 0.023 0.000 2.663 52 G HA2 -0.206 3.797 3.960 0.072 0.000 0.686 52 G HA3 -0.206 3.797 3.960 0.072 0.000 0.686 52 G C 0.577 175.500 174.900 0.039 0.000 1.246 52 G CA -0.165 44.949 45.100 0.024 0.000 0.795 52 G HN -0.071 nan 8.290 nan 0.000 0.627 53 M N 0.240 119.867 119.600 0.045 0.000 2.446 53 M HA -0.026 4.497 4.480 0.072 0.000 0.263 53 M C 1.788 178.121 176.300 0.055 0.000 1.066 53 M CA 1.520 56.860 55.300 0.067 0.000 1.087 53 M CB -0.881 31.765 32.600 0.076 0.000 1.406 53 M HN 0.592 nan 8.290 nan 0.000 0.459 54 D N 0.348 120.776 120.400 0.047 0.000 2.350 54 D HA -0.089 4.594 4.640 0.072 0.000 0.216 54 D C 1.735 178.074 176.300 0.065 0.000 0.968 54 D CA 0.477 54.506 54.000 0.049 0.000 0.894 54 D CB -0.238 40.587 40.800 0.040 0.000 0.909 54 D HN 0.271 nan 8.370 nan 0.000 0.520 55 I N 0.563 121.171 120.570 0.063 0.000 2.454 55 I HA -0.203 4.010 4.170 0.072 0.000 0.254 55 I C 1.891 178.059 176.117 0.084 0.000 1.156 55 I CA 0.862 62.218 61.300 0.095 0.000 1.433 55 I CB -0.001 38.022 38.000 0.039 0.000 1.082 55 I HN -0.035 nan 8.210 nan 0.000 0.432 56 I N 0.130 120.709 120.570 0.016 0.000 2.179 56 I HA -0.289 3.924 4.170 0.072 0.000 0.242 56 I C 2.601 178.777 176.117 0.098 0.000 1.088 56 I CA 1.290 62.595 61.300 0.008 0.000 1.357 56 I CB -0.733 37.263 38.000 -0.007 0.000 1.051 56 I HN 0.249 nan 8.210 nan 0.000 0.409 57 A N 0.471 123.341 122.820 0.082 0.000 1.908 57 A HA -0.279 4.084 4.320 0.072 0.000 0.218 57 A C 2.221 179.854 177.584 0.081 0.000 1.181 57 A CA 2.162 54.242 52.037 0.072 0.000 0.627 57 A CB -0.587 18.442 19.000 0.048 0.000 0.818 57 A HN 0.422 nan 8.150 nan 0.000 0.445 58 E N -0.891 119.379 120.200 0.115 0.000 2.110 58 E HA -0.136 4.257 4.350 0.072 0.000 0.193 58 E C 1.519 178.156 176.600 0.061 0.000 0.988 58 E CA 1.216 57.663 56.400 0.080 0.000 0.804 58 E CB -0.404 29.366 29.700 0.118 0.000 0.745 58 E HN 0.533 nan 8.360 nan 0.000 0.458 59 F N 0.716 120.656 119.950 -0.017 0.000 2.134 59 F HA -0.082 4.489 4.527 0.073 0.000 0.299 59 F C 2.342 178.149 175.800 0.012 0.000 1.097 59 F CA 1.140 59.183 58.000 0.072 0.000 1.264 59 F CB -0.286 38.845 39.000 0.220 0.000 1.001 59 F HN 0.005 nan 8.300 nan 0.000 0.479 60 R N 0.468 121.082 120.500 0.190 0.000 2.081 60 R HA -0.163 4.220 4.340 0.072 0.000 0.235 60 R C 2.216 178.512 176.300 -0.005 0.000 1.131 60 R CA 1.247 57.406 56.100 0.099 0.000 0.960 60 R CB -0.845 29.501 30.300 0.077 0.000 0.856 60 R HN 0.310 nan 8.270 nan 0.000 0.436 61 K N 0.498 120.864 120.400 -0.057 0.000 2.026 61 K HA -0.104 4.260 4.320 0.072 0.000 0.208 61 K C 2.073 178.542 176.600 -0.219 0.000 1.048 61 K CA 1.105 57.327 56.287 -0.107 0.000 0.929 61 K CB 0.100 32.544 32.500 -0.093 0.000 0.713 61 K HN -0.045 nan 8.250 nan 0.000 0.439 62 R N -0.385 119.841 120.500 -0.456 0.000 2.093 62 R HA 0.041 4.424 4.340 0.072 0.000 0.224 62 R C 0.388 176.279 176.300 -0.682 0.000 1.101 62 R CA 0.848 56.477 56.100 -0.784 0.000 0.979 62 R CB -0.062 29.343 30.300 -1.492 0.000 0.877 62 R HN 0.097 nan 8.270 nan 0.000 0.441 63 F N -2.149 117.767 119.950 -0.057 0.000 2.598 63 F HA 0.439 5.009 4.527 0.072 0.000 0.327 63 F C 1.567 177.365 175.800 -0.003 0.000 1.057 63 F CA -1.342 56.632 58.000 -0.042 0.000 0.957 63 F CB 0.584 39.545 39.000 -0.065 0.000 1.278 63 F HN -0.110 nan 8.300 nan 0.000 0.484 64 G N -0.390 108.527 108.800 0.195 0.000 2.708 64 G HA2 -0.054 3.949 3.960 0.072 0.000 0.210 64 G HA3 -0.054 3.949 3.960 0.072 0.000 0.210 64 G C 0.325 175.298 174.900 0.120 0.000 1.141 64 G CA 0.340 45.508 45.100 0.113 0.000 0.788 64 G HN 0.800 nan 8.290 nan 0.000 0.531 65 C N -0.325 119.084 119.300 0.182 0.000 2.644 65 C HA 0.649 5.152 4.460 0.072 0.000 0.417 65 C C 0.939 176.000 174.990 0.120 0.000 1.304 65 C CA -1.954 57.154 59.018 0.150 0.000 2.035 65 C CB 0.117 27.968 27.740 0.185 0.000 2.673 65 C HN 0.375 nan 8.230 nan 0.000 0.602 66 R N 1.992 122.538 120.500 0.076 0.000 2.623 66 R HA 0.391 4.774 4.340 0.072 0.000 0.271 66 R C -0.180 176.144 176.300 0.039 0.000 1.043 66 R CA 0.054 56.183 56.100 0.048 0.000 1.083 66 R CB 0.292 30.610 30.300 0.031 0.000 0.974 66 R HN 0.708 nan 8.270 nan 0.000 0.436 67 I N 5.619 126.195 120.570 0.010 0.000 2.418 67 I HA 0.279 4.492 4.170 0.072 0.000 0.287 67 I C -0.035 176.022 176.117 -0.101 0.000 1.008 67 I CA -0.534 60.742 61.300 -0.040 0.000 1.104 67 I CB 1.588 39.566 38.000 -0.038 0.000 1.264 67 I HN 0.527 nan 8.210 nan 0.000 0.438 68 I N 5.232 125.700 120.570 -0.170 0.000 2.312 68 I HA 0.383 4.596 4.170 0.072 0.000 0.290 68 I C 0.654 176.554 176.117 -0.361 0.000 1.008 68 I CA -0.561 60.578 61.300 -0.267 0.000 1.226 68 I CB 1.679 39.460 38.000 -0.366 0.000 1.371 68 I HN 0.622 nan 8.210 nan 0.000 0.468 69 A N 4.720 127.249 122.820 -0.485 0.000 2.343 69 A HA 0.167 4.530 4.320 0.072 0.000 0.305 69 A C -0.049 177.017 177.584 -0.862 0.000 1.308 69 A CA -0.319 51.174 52.037 -0.907 0.000 0.949 69 A CB -0.093 18.088 19.000 -1.365 0.000 1.148 69 A HN 0.682 nan 8.150 nan 0.000 0.545 70 D N 2.912 122.961 120.400 -0.585 0.000 2.517 70 D HA 0.252 4.935 4.640 0.072 0.000 0.220 70 D C -0.304 175.904 176.300 -0.153 0.000 1.158 70 D CA -0.200 53.612 54.000 -0.314 0.000 0.992 70 D CB -0.320 40.364 40.800 -0.193 0.000 1.058 70 D HN 0.324 nan 8.370 nan 0.000 0.516 71 F N 1.464 121.179 119.950 -0.391 0.000 2.678 71 F HA 0.242 4.811 4.527 0.070 0.000 0.305 71 F C 1.162 176.903 175.800 -0.098 0.000 1.090 71 F CA -0.589 57.101 58.000 -0.518 0.000 1.272 71 F CB -0.319 38.400 39.000 -0.467 0.000 1.060 71 F HN 0.226 nan 8.300 nan 0.000 0.576 72 K N 0.966 121.402 120.400 0.059 0.000 3.356 72 K HA -0.168 4.195 4.320 0.072 0.000 0.270 72 K C -0.225 176.472 176.600 0.162 0.000 0.901 72 K CA -0.034 56.266 56.287 0.021 0.000 0.688 72 K CB -1.583 30.942 32.500 0.041 0.000 1.460 72 K HN -0.038 nan 8.250 nan 0.000 0.458 73 V N 0.459 120.441 119.914 0.113 0.000 2.557 73 V HA 0.067 4.231 4.120 0.072 0.000 0.301 73 V C 1.131 177.263 176.094 0.064 0.000 1.026 73 V CA 1.245 63.610 62.300 0.108 0.000 1.137 73 V CB 0.998 32.859 31.823 0.063 0.000 0.917 73 V HN 0.563 nan 8.190 nan 0.000 0.484 74 A N 3.745 126.586 122.820 0.035 0.000 3.106 74 A HA 0.396 4.759 4.320 0.072 0.000 0.227 74 A C -0.141 177.393 177.584 -0.083 0.000 0.920 74 A CA -0.416 51.566 52.037 -0.093 0.000 1.088 74 A CB 0.025 18.968 19.000 -0.096 0.000 1.233 74 A HN 0.723 nan 8.150 nan 0.000 0.503 75 D N 0.038 120.409 120.400 -0.048 0.000 2.650 75 D HA 0.519 5.202 4.640 0.072 0.000 0.255 75 D C 0.488 176.767 176.300 -0.035 0.000 1.135 75 D CA -0.354 53.627 54.000 -0.031 0.000 1.099 75 D CB 1.556 42.348 40.800 -0.012 0.000 1.273 75 D HN 0.463 nan 8.370 nan 0.000 0.628 76 I N -1.847 118.710 120.570 -0.021 0.000 3.060 76 I HA 0.201 4.414 4.170 0.072 0.000 0.285 76 I C -1.827 174.283 176.117 -0.012 0.000 1.190 76 I CA -1.300 59.990 61.300 -0.016 0.000 1.363 76 I CB 0.404 38.398 38.000 -0.010 0.000 1.396 76 I HN 0.105 nan 8.210 nan 0.000 0.607 77 P HA -0.159 nan 4.420 nan 0.000 0.216 77 P C 1.120 178.421 177.300 0.002 0.000 1.153 77 P CA 1.638 64.737 63.100 -0.002 0.000 0.858 77 P CB 0.129 31.829 31.700 0.001 0.000 0.789 78 E N -1.296 118.905 120.200 0.001 0.000 2.077 78 E HA -0.124 4.269 4.350 0.072 0.000 0.193 78 E C 2.002 178.603 176.600 0.002 0.000 0.989 78 E CA 1.659 58.061 56.400 0.003 0.000 0.800 78 E CB -1.225 28.476 29.700 0.001 0.000 0.746 78 E HN 0.211 nan 8.360 nan 0.000 0.452 79 T N 0.729 115.282 114.554 -0.002 0.000 2.857 79 T HA -0.066 4.327 4.350 0.072 0.000 0.266 79 T C 1.469 176.169 174.700 0.000 0.000 1.048 79 T CA 1.017 63.115 62.100 -0.004 0.000 1.139 79 T CB -0.251 68.612 68.868 -0.009 0.000 0.874 79 T HN 0.071 nan 8.240 nan 0.000 0.455 80 N N 1.389 120.089 118.700 0.001 0.000 2.104 80 N HA -0.090 4.693 4.740 0.072 0.000 0.190 80 N C 1.900 177.414 175.510 0.006 0.000 1.024 80 N CA 1.055 54.107 53.050 0.004 0.000 0.853 80 N CB -0.246 38.242 38.487 0.001 0.000 1.008 80 N HN 0.523 nan 8.380 nan 0.000 0.424 81 E N 0.672 120.879 120.200 0.011 0.000 2.077 81 E HA -0.146 4.247 4.350 0.072 0.000 0.193 81 E C 1.726 178.336 176.600 0.016 0.000 0.989 81 E CA 0.957 57.370 56.400 0.021 0.000 0.800 81 E CB -0.056 29.659 29.700 0.024 0.000 0.746 81 E HN 0.441 nan 8.360 nan 0.000 0.452 82 K N 0.514 120.920 120.400 0.010 0.000 2.057 82 K HA -0.106 4.257 4.320 0.072 0.000 0.207 82 K C 2.239 178.839 176.600 0.000 0.000 1.049 82 K CA 1.006 57.298 56.287 0.007 0.000 0.931 82 K CB -0.137 32.365 32.500 0.003 0.000 0.714 82 K HN 0.113 nan 8.250 nan 0.000 0.440 83 I N 0.843 121.412 120.570 -0.001 0.000 2.179 83 I HA -0.346 3.867 4.170 0.072 0.000 0.242 83 I C 2.442 178.529 176.117 -0.050 0.000 1.088 83 I CA 0.964 62.268 61.300 0.006 0.000 1.357 83 I CB -0.384 37.639 38.000 0.039 0.000 1.051 83 I HN 0.256 nan 8.210 nan 0.000 0.409 84 C N 0.569 119.806 119.300 -0.106 0.000 2.413 84 C HA -0.145 4.358 4.460 0.072 0.000 0.276 84 C C 2.910 177.737 174.990 -0.272 0.000 1.248 84 C CA 0.788 59.617 59.018 -0.315 0.000 1.742 84 C CB -1.268 26.381 27.740 -0.151 0.000 2.017 84 C HN 0.418 nan 8.230 nan 0.000 0.481 85 R N 1.000 121.480 120.500 -0.033 0.000 2.073 85 R HA -0.122 4.262 4.340 0.072 0.000 0.234 85 R C 2.424 178.745 176.300 0.036 0.000 1.134 85 R CA 1.695 57.831 56.100 0.059 0.000 0.952 85 R CB -0.553 29.784 30.300 0.060 0.000 0.850 85 R HN 0.558 nan 8.270 nan 0.000 0.433 86 A N 0.274 123.097 122.820 0.005 0.000 1.933 86 A HA -0.142 4.221 4.320 0.072 0.000 0.218 86 A C 2.156 179.755 177.584 0.026 0.000 1.175 86 A CA 1.879 53.931 52.037 0.024 0.000 0.628 86 A CB -0.663 18.353 19.000 0.026 0.000 0.814 86 A HN 0.278 nan 8.150 nan 0.000 0.444 87 T N -0.554 113.972 114.554 -0.048 0.000 2.812 87 T HA -0.037 4.356 4.350 0.072 0.000 0.264 87 T C 1.483 176.140 174.700 -0.071 0.000 1.042 87 T CA 1.423 63.474 62.100 -0.080 0.000 1.140 87 T CB -0.370 68.354 68.868 -0.239 0.000 0.870 87 T HN 0.393 nan 8.240 nan 0.000 0.445 88 F N 1.677 121.638 119.950 0.018 0.000 2.206 88 F HA 0.161 4.731 4.527 0.071 0.000 0.298 88 F C 2.273 178.078 175.800 0.008 0.000 1.090 88 F CA 0.222 58.221 58.000 -0.001 0.000 1.323 88 F CB -0.630 38.369 39.000 -0.002 0.000 1.028 88 F HN 0.070 nan 8.300 nan 0.000 0.492 89 K N 0.617 121.125 120.400 0.180 0.000 2.113 89 K HA -0.167 4.196 4.320 0.072 0.000 0.208 89 K C 2.038 178.690 176.600 0.086 0.000 1.047 89 K CA 1.331 57.684 56.287 0.110 0.000 0.928 89 K CB -0.243 32.304 32.500 0.078 0.000 0.716 89 K HN 0.206 nan 8.250 nan 0.000 0.446 90 A N -0.270 122.600 122.820 0.084 0.000 2.167 90 A HA 0.152 4.515 4.320 0.072 0.000 0.214 90 A C 1.373 178.996 177.584 0.065 0.000 1.151 90 A CA 1.077 53.155 52.037 0.068 0.000 0.735 90 A CB -0.170 18.871 19.000 0.069 0.000 0.802 90 A HN 0.587 nan 8.150 nan 0.000 0.467 91 G N -2.520 106.331 108.800 0.085 0.000 2.175 91 G HA2 0.205 4.208 3.960 0.072 0.000 0.182 91 G HA3 0.205 4.208 3.960 0.072 0.000 0.182 91 G C 0.308 175.252 174.900 0.074 0.000 1.003 91 G CA 0.024 45.167 45.100 0.073 0.000 0.666 91 G HN 1.430 nan 8.290 nan 0.000 0.506 92 A N 0.422 123.298 122.820 0.093 0.000 2.477 92 A HA 0.531 4.894 4.320 0.072 0.000 0.246 92 A C 1.195 178.868 177.584 0.148 0.000 1.078 92 A CA 0.778 52.854 52.037 0.065 0.000 0.770 92 A CB 0.272 19.249 19.000 -0.037 0.000 1.011 92 A HN 0.257 nan 8.150 nan 0.000 0.494 93 D N 0.933 121.372 120.400 0.066 0.000 2.183 93 D HA 0.153 4.836 4.640 0.072 0.000 0.203 93 D C 0.775 177.129 176.300 0.090 0.000 0.969 93 D CA 1.878 55.903 54.000 0.043 0.000 0.842 93 D CB 0.241 41.053 40.800 0.019 0.000 0.957 93 D HN 0.702 nan 8.370 nan 0.000 0.484 94 A N 0.046 122.959 122.820 0.154 0.000 2.609 94 A HA 0.660 5.023 4.320 0.072 0.000 0.291 94 A C -1.490 176.177 177.584 0.138 0.000 1.096 94 A CA -0.586 51.599 52.037 0.247 0.000 0.684 94 A CB 2.024 21.185 19.000 0.268 0.000 1.282 94 A HN 0.087 nan 8.150 nan 0.000 0.412 95 I N 0.675 121.347 120.570 0.170 0.000 2.647 95 I HA 0.599 4.812 4.170 0.072 0.000 0.295 95 I C -1.437 174.673 176.117 -0.013 0.000 1.078 95 I CA -1.176 60.065 61.300 -0.098 0.000 1.048 95 I CB 1.660 39.512 38.000 -0.246 0.000 1.239 95 I HN 0.613 nan 8.210 nan 0.000 0.421 96 I N 7.140 127.636 120.570 -0.123 0.000 2.331 96 I HA 0.397 4.610 4.170 0.072 0.000 0.292 96 I C -0.770 175.321 176.117 -0.044 0.000 0.998 96 I CA -0.696 60.575 61.300 -0.048 0.000 1.267 96 I CB 1.593 39.522 38.000 -0.120 0.000 1.386 96 I HN 0.179 nan 8.210 nan 0.000 0.476 97 V N 5.339 125.245 119.914 -0.013 0.000 2.604 97 V HA 0.321 4.485 4.120 0.072 0.000 0.305 97 V C 0.013 176.092 176.094 -0.025 0.000 1.043 97 V CA -0.845 61.449 62.300 -0.011 0.000 0.888 97 V CB 1.761 33.589 31.823 0.009 0.000 0.995 97 V HN 0.560 nan 8.190 nan 0.000 0.429 98 H N 2.470 121.519 119.070 -0.035 0.000 2.732 98 H HA 0.176 4.778 4.556 0.076 0.000 0.351 98 H C 1.106 176.366 175.328 -0.114 0.000 1.090 98 H CA 0.952 56.956 56.048 -0.074 0.000 1.431 98 H CB 1.841 31.438 29.762 -0.275 0.000 1.447 98 H HN 0.851 nan 8.280 nan 0.000 0.582 99 G N 3.311 112.207 108.800 0.161 0.000 2.603 99 G HA2 -0.175 3.828 3.960 0.072 0.000 0.214 99 G HA3 -0.175 3.828 3.960 0.072 0.000 0.214 99 G C 1.435 176.386 174.900 0.084 0.000 1.140 99 G CA 0.117 45.279 45.100 0.104 0.000 0.800 99 G HN 0.634 nan 8.290 nan 0.000 0.533 100 F N 2.273 122.296 119.950 0.122 0.000 2.202 100 F HA 0.088 4.656 4.527 0.068 0.000 0.301 100 F C -0.423 175.388 175.800 0.018 0.000 1.082 100 F CA 0.314 58.342 58.000 0.048 0.000 1.313 100 F CB -1.640 37.361 39.000 0.001 0.000 1.024 100 F HN 0.037 nan 8.300 nan 0.000 0.495 101 P HA 0.230 nan 4.420 nan 0.000 0.239 101 P C 0.548 177.821 177.300 -0.044 0.000 1.184 101 P CA 1.220 64.213 63.100 -0.179 0.000 0.760 101 P CB -0.255 31.257 31.700 -0.314 0.000 0.884 102 G N -0.969 107.825 108.800 -0.009 0.000 2.592 102 G HA2 0.026 4.029 3.960 0.072 0.000 0.684 102 G HA3 0.026 4.029 3.960 0.072 0.000 0.684 102 G C 0.759 175.666 174.900 0.011 0.000 1.291 102 G CA -0.430 44.682 45.100 0.020 0.000 0.891 102 G HN 0.127 nan 8.290 nan 0.000 0.544 103 A N -0.530 122.302 122.820 0.021 0.000 1.929 103 A HA 0.135 4.498 4.320 0.072 0.000 0.216 103 A C 2.153 179.744 177.584 0.012 0.000 1.176 103 A CA 2.489 54.538 52.037 0.020 0.000 0.628 103 A CB -0.591 18.423 19.000 0.025 0.000 0.816 103 A HN 1.414 nan 8.150 nan 0.000 0.444 104 D N 0.041 120.446 120.400 0.008 0.000 2.144 104 D HA -0.112 4.571 4.640 0.072 0.000 0.199 104 D C 1.807 178.107 176.300 0.001 0.000 0.984 104 D CA 1.743 55.746 54.000 0.005 0.000 0.834 104 D CB -0.930 39.873 40.800 0.005 0.000 0.955 104 D HN 0.288 nan 8.370 nan 0.000 0.465 105 S N -0.318 115.377 115.700 -0.008 0.000 2.383 105 S HA -0.066 4.448 4.470 0.072 0.000 0.227 105 S C 2.226 176.820 174.600 -0.010 0.000 1.026 105 S CA 0.845 59.034 58.200 -0.017 0.000 0.981 105 S CB -0.230 62.944 63.200 -0.044 0.000 0.818 105 S HN 0.202 nan 8.310 nan 0.000 0.472 106 V N 1.640 121.551 119.914 -0.006 0.000 2.358 106 V HA -0.108 4.055 4.120 0.072 0.000 0.246 106 V C 2.455 178.553 176.094 0.007 0.000 1.047 106 V CA 1.636 63.936 62.300 0.001 0.000 1.035 106 V CB -0.565 31.262 31.823 0.006 0.000 0.658 106 V HN 0.362 nan 8.190 nan 0.000 0.452 107 R N 0.193 120.699 120.500 0.009 0.000 2.105 107 R HA -0.182 4.201 4.340 0.072 0.000 0.239 107 R C 2.309 178.619 176.300 0.017 0.000 1.135 107 R CA 1.603 57.710 56.100 0.012 0.000 0.967 107 R CB -0.438 29.869 30.300 0.011 0.000 0.861 107 R HN 0.505 nan 8.270 nan 0.000 0.442 108 A N 0.245 123.075 122.820 0.016 0.000 1.908 108 A HA -0.211 4.152 4.320 0.072 0.000 0.218 108 A C 2.436 180.042 177.584 0.037 0.000 1.181 108 A CA 1.726 53.776 52.037 0.022 0.000 0.627 108 A CB -0.868 18.141 19.000 0.015 0.000 0.818 108 A HN 0.593 nan 8.150 nan 0.000 0.445 109 C N -0.894 118.429 119.300 0.038 0.000 2.446 109 C HA 0.021 4.524 4.460 0.072 0.000 0.277 109 C C 2.601 177.646 174.990 0.091 0.000 1.275 109 C CA 0.804 59.861 59.018 0.065 0.000 1.727 109 C CB -1.534 26.235 27.740 0.048 0.000 2.010 109 C HN 0.620 nan 8.230 nan 0.000 0.486 110 L N 1.388 122.641 121.223 0.050 0.000 2.083 110 L HA -0.159 4.224 4.340 0.072 0.000 0.209 110 L C 2.341 179.231 176.870 0.034 0.000 1.083 110 L CA 1.346 56.206 54.840 0.033 0.000 0.752 110 L CB -0.714 41.348 42.059 0.005 0.000 0.899 110 L HN 0.409 nan 8.230 nan 0.000 0.433 111 N N -0.368 118.355 118.700 0.037 0.000 2.142 111 N HA -0.129 4.654 4.740 0.072 0.000 0.186 111 N C 1.877 177.415 175.510 0.047 0.000 1.023 111 N CA 1.148 54.217 53.050 0.031 0.000 0.852 111 N CB -0.425 38.077 38.487 0.026 0.000 0.998 111 N HN 0.099 nan 8.380 nan 0.000 0.424 112 V N 1.458 121.425 119.914 0.088 0.000 2.358 112 V HA -0.149 4.015 4.120 0.072 0.000 0.246 112 V C 2.393 178.572 176.094 0.141 0.000 1.047 112 V CA 1.692 64.075 62.300 0.138 0.000 1.035 112 V CB -0.983 30.959 31.823 0.198 0.000 0.658 112 V HN 0.279 nan 8.190 nan 0.000 0.452 113 A N 0.204 123.117 122.820 0.155 0.000 1.908 113 A HA -0.277 4.086 4.320 0.072 0.000 0.218 113 A C 2.200 179.702 177.584 -0.136 0.000 1.181 113 A CA 2.185 54.186 52.037 -0.060 0.000 0.627 113 A CB -0.499 18.511 19.000 0.017 0.000 0.818 113 A HN 0.593 nan 8.150 nan 0.000 0.445 114 E N 0.454 120.621 120.200 -0.055 0.000 2.051 114 E HA -0.188 4.205 4.350 0.072 0.000 0.192 114 E C 1.829 178.394 176.600 -0.058 0.000 0.991 114 E CA 1.887 58.252 56.400 -0.059 0.000 0.799 114 E CB -0.358 29.324 29.700 -0.031 0.000 0.748 114 E HN 0.709 nan 8.360 nan 0.000 0.449 115 E N -0.544 119.637 120.200 -0.032 0.000 2.153 115 E HA -0.119 4.274 4.350 0.072 0.000 0.194 115 E C 1.774 178.348 176.600 -0.042 0.000 0.988 115 E CA 1.297 57.684 56.400 -0.022 0.000 0.811 115 E CB -0.107 29.598 29.700 0.007 0.000 0.746 115 E HN 0.413 nan 8.360 nan 0.000 0.466 116 M N -0.671 118.883 119.600 -0.078 0.000 2.428 116 M HA 0.190 4.713 4.480 0.072 0.000 0.239 116 M C 0.789 176.970 176.300 -0.199 0.000 1.121 116 M CA 0.305 55.537 55.300 -0.113 0.000 1.019 116 M CB 0.967 33.520 32.600 -0.078 0.000 1.485 116 M HN 0.165 nan 8.290 nan 0.000 0.484 117 G N 2.398 111.081 108.800 -0.196 0.000 2.272 117 G HA2 -0.211 3.792 3.960 0.072 0.000 0.280 117 G HA3 -0.211 3.792 3.960 0.072 0.000 0.280 117 G C -0.076 174.658 174.900 -0.277 0.000 1.067 117 G CA 0.047 45.033 45.100 -0.189 0.000 0.902 117 G HN 0.373 nan 8.290 nan 0.000 0.500 118 R N -0.849 119.387 120.500 -0.441 0.000 3.150 118 R HA 0.740 5.123 4.340 0.072 0.000 0.236 118 R C -0.299 175.791 176.300 -0.349 0.000 1.469 118 R CA -0.799 54.976 56.100 -0.541 0.000 1.045 118 R CB 0.758 30.311 30.300 -1.246 0.000 1.481 118 R HN 0.315 nan 8.270 nan 0.000 0.506 119 E N 0.645 120.729 120.200 -0.195 0.000 2.288 119 E HA 0.398 4.791 4.350 0.072 0.000 0.268 119 E C -0.942 175.751 176.600 0.155 0.000 0.885 119 E CA -0.872 55.514 56.400 -0.023 0.000 0.767 119 E CB 2.992 32.697 29.700 0.007 0.000 1.220 119 E HN 0.088 nan 8.360 nan 0.000 0.427 120 V N 2.986 122.948 119.914 0.079 0.000 2.427 120 V HA 0.384 4.547 4.120 0.072 0.000 0.286 120 V C -0.576 175.526 176.094 0.015 0.000 1.034 120 V CA -0.475 61.894 62.300 0.116 0.000 0.893 120 V CB 0.635 32.485 31.823 0.045 0.000 0.982 120 V HN 0.502 nan 8.190 nan 0.000 0.452 121 F N 4.482 124.396 119.950 -0.060 0.000 2.436 121 F HA 0.550 5.119 4.527 0.070 0.000 0.340 121 F C -0.109 175.616 175.800 -0.124 0.000 1.113 121 F CA -0.635 57.308 58.000 -0.095 0.000 1.022 121 F CB 1.784 40.763 39.000 -0.034 0.000 1.128 121 F HN 0.299 nan 8.300 nan 0.000 0.466 122 L N 5.575 126.743 121.223 -0.092 0.000 2.257 122 L HA 0.462 4.845 4.340 0.072 0.000 0.290 122 L C -0.971 175.954 176.870 0.092 0.000 1.044 122 L CA -0.691 54.123 54.840 -0.044 0.000 0.810 122 L CB 0.847 42.816 42.059 -0.150 0.000 1.193 122 L HN 0.517 nan 8.230 nan 0.000 0.425 123 L N 5.628 126.897 121.223 0.077 0.000 2.315 123 L HA 0.369 4.752 4.340 0.072 0.000 0.283 123 L C 0.973 177.952 176.870 0.182 0.000 1.089 123 L CA 0.807 55.701 54.840 0.090 0.000 0.833 123 L CB 0.696 42.706 42.059 -0.082 0.000 1.170 123 L HN 0.943 nan 8.230 nan 0.000 0.442 124 T N 1.151 115.826 114.554 0.203 0.000 3.412 124 T HA 0.198 4.591 4.350 0.072 0.000 0.193 124 T C 0.480 175.300 174.700 0.201 0.000 0.810 124 T CA -0.076 62.147 62.100 0.206 0.000 1.910 124 T CB -0.333 68.639 68.868 0.174 0.000 1.974 124 T HN 0.580 nan 8.240 nan 0.000 0.443 125 E N 0.229 120.516 120.200 0.145 0.000 2.277 125 E HA 0.469 4.862 4.350 0.072 0.000 0.274 125 E C -0.715 175.968 176.600 0.139 0.000 1.022 125 E CA -0.539 55.936 56.400 0.125 0.000 0.853 125 E CB 0.975 30.714 29.700 0.064 0.000 1.086 125 E HN 0.423 nan 8.360 nan 0.000 0.397 126 M N 1.493 121.186 119.600 0.154 0.000 2.573 126 M HA 0.147 4.671 4.480 0.072 0.000 0.309 126 M C 1.067 177.450 176.300 0.138 0.000 1.202 126 M CA -0.422 55.001 55.300 0.205 0.000 0.975 126 M CB 1.721 34.553 32.600 0.386 0.000 1.600 126 M HN 0.663 nan 8.290 nan 0.000 0.479 127 S N -1.262 114.559 115.700 0.201 0.000 2.524 127 S HA 0.027 4.540 4.470 0.072 0.000 0.216 127 S C 0.540 175.213 174.600 0.121 0.000 0.987 127 S CA -0.187 58.088 58.200 0.125 0.000 0.909 127 S CB -0.412 62.855 63.200 0.112 0.000 0.781 127 S HN 0.769 nan 8.310 nan 0.000 0.521 128 H N 0.694 119.788 119.070 0.040 0.000 2.508 128 H HA 0.458 5.057 4.556 0.072 0.000 0.358 128 H C -2.406 172.933 175.328 0.019 0.000 1.212 128 H CA -1.952 54.115 56.048 0.032 0.000 1.356 128 H CB -0.241 29.545 29.762 0.041 0.000 1.525 128 H HN -0.103 nan 8.280 nan 0.000 0.578 129 P HA -0.100 nan 4.420 nan 0.000 0.215 129 P C 1.747 178.919 177.300 -0.213 0.000 1.153 129 P CA 2.290 65.327 63.100 -0.105 0.000 0.853 129 P CB -0.401 31.289 31.700 -0.016 0.000 0.788 130 G N 0.045 108.722 108.800 -0.204 0.000 2.479 130 G HA2 -0.246 3.757 3.960 0.072 0.000 0.220 130 G HA3 -0.246 3.757 3.960 0.072 0.000 0.220 130 G C 1.598 176.304 174.900 -0.323 0.000 1.115 130 G CA 0.768 45.772 45.100 -0.160 0.000 0.757 130 G HN 0.345 nan 8.290 nan 0.000 0.560 131 A N 0.879 123.274 122.820 -0.708 0.000 2.076 131 A HA -0.047 4.316 4.320 0.072 0.000 0.220 131 A C 2.089 179.547 177.584 -0.209 0.000 1.160 131 A CA 1.747 53.549 52.037 -0.392 0.000 0.653 131 A CB -0.302 18.476 19.000 -0.371 0.000 0.801 131 A HN 0.504 nan 8.150 nan 0.000 0.455 132 E N -0.675 119.394 120.200 -0.218 0.000 2.268 132 E HA -0.119 4.274 4.350 0.072 0.000 0.195 132 E C 1.896 178.361 176.600 -0.225 0.000 0.995 132 E CA 0.965 57.262 56.400 -0.172 0.000 0.836 132 E CB -0.235 29.377 29.700 -0.146 0.000 0.763 132 E HN 0.703 nan 8.360 nan 0.000 0.491 133 M N -0.721 118.684 119.600 -0.325 0.000 2.099 133 M HA -0.083 4.440 4.480 0.072 0.000 0.262 133 M C 1.122 176.930 176.300 -0.820 0.000 1.067 133 M CA 1.665 56.580 55.300 -0.643 0.000 1.124 133 M CB 0.078 32.174 32.600 -0.841 0.000 1.353 133 M HN 0.127 nan 8.290 nan 0.000 0.410 134 F N -1.845 118.053 119.950 -0.085 0.000 2.570 134 F HA 0.260 4.791 4.527 0.007 0.000 0.290 134 F C 1.788 177.538 175.800 -0.083 0.000 0.910 134 F CA -0.303 57.641 58.000 -0.092 0.000 1.119 134 F CB -0.256 38.662 39.000 -0.138 0.000 0.922 134 F HN -0.129 nan 8.300 nan 0.000 0.703 135 I N 0.456 121.075 120.570 0.081 0.000 2.252 135 I HA -0.264 3.949 4.170 0.072 0.000 0.245 135 I C 2.550 178.698 176.117 0.052 0.000 1.102 135 I CA 1.475 62.813 61.300 0.063 0.000 1.385 135 I CB -0.331 37.714 38.000 0.074 0.000 1.064 135 I HN 0.241 nan 8.210 nan 0.000 0.414 136 Q N 1.016 120.819 119.800 0.005 0.000 2.096 136 Q HA -0.191 4.192 4.340 0.072 0.000 0.204 136 Q C 2.198 178.202 176.000 0.007 0.000 0.982 136 Q CA 1.948 57.748 55.803 -0.005 0.000 0.850 136 Q CB -0.316 28.396 28.738 -0.043 0.000 0.901 136 Q HN 0.554 nan 8.270 nan 0.000 0.422 137 G N -0.425 108.379 108.800 0.008 0.000 2.470 137 G HA2 -0.131 3.872 3.960 0.072 0.000 0.220 137 G HA3 -0.131 3.872 3.960 0.072 0.000 0.220 137 G C 1.171 176.094 174.900 0.038 0.000 1.121 137 G CA 0.715 45.825 45.100 0.017 0.000 0.766 137 G HN 0.464 nan 8.290 nan 0.000 0.553 138 A N 0.090 122.945 122.820 0.059 0.000 2.252 138 A HA 0.690 5.053 4.320 0.072 0.000 0.213 138 A C 2.475 180.107 177.584 0.080 0.000 1.188 138 A CA 1.200 53.282 52.037 0.075 0.000 0.863 138 A CB -0.093 18.968 19.000 0.102 0.000 0.893 138 A HN 0.469 nan 8.150 nan 0.000 0.495 139 A N 0.690 123.552 122.820 0.071 0.000 1.902 139 A HA -0.154 4.209 4.320 0.072 0.000 0.217 139 A C 1.655 179.272 177.584 0.055 0.000 1.181 139 A CA 1.859 53.943 52.037 0.078 0.000 0.623 139 A CB -0.448 18.591 19.000 0.065 0.000 0.818 139 A HN 0.385 nan 8.150 nan 0.000 0.443 140 D N -0.653 119.764 120.400 0.029 0.000 2.144 140 D HA -0.150 4.534 4.640 0.072 0.000 0.199 140 D C 1.878 178.192 176.300 0.024 0.000 0.984 140 D CA 1.523 55.529 54.000 0.010 0.000 0.834 140 D CB -0.272 40.526 40.800 -0.004 0.000 0.955 140 D HN 0.737 nan 8.370 nan 0.000 0.465 141 E N 0.035 120.258 120.200 0.039 0.000 2.107 141 E HA -0.075 4.318 4.350 0.072 0.000 0.191 141 E C 2.241 178.881 176.600 0.067 0.000 0.982 141 E CA 0.283 56.710 56.400 0.046 0.000 0.809 141 E CB 0.015 29.743 29.700 0.047 0.000 0.756 141 E HN 0.209 nan 8.360 nan 0.000 0.459 142 I N 1.023 121.647 120.570 0.089 0.000 2.208 142 I HA -0.282 3.932 4.170 0.072 0.000 0.245 142 I C 2.540 178.735 176.117 0.130 0.000 1.097 142 I CA 1.113 62.485 61.300 0.119 0.000 1.363 142 I CB -0.307 37.787 38.000 0.156 0.000 1.051 142 I HN 0.182 nan 8.210 nan 0.000 0.413 143 A N 0.652 123.535 122.820 0.106 0.000 1.898 143 A HA -0.241 4.123 4.320 0.072 0.000 0.216 143 A C 2.417 180.044 177.584 0.072 0.000 1.181 143 A CA 1.749 53.842 52.037 0.093 0.000 0.620 143 A CB -0.623 18.366 19.000 -0.019 0.000 0.819 143 A HN 0.347 nan 8.150 nan 0.000 0.442 144 R N -0.791 119.733 120.500 0.041 0.000 2.081 144 R HA -0.134 4.249 4.340 0.072 0.000 0.235 144 R C 2.252 178.589 176.300 0.062 0.000 1.131 144 R CA 1.819 57.939 56.100 0.034 0.000 0.960 144 R CB -0.344 29.969 30.300 0.022 0.000 0.856 144 R HN 0.618 nan 8.270 nan 0.000 0.436 145 M N -0.177 119.467 119.600 0.075 0.000 2.080 145 M HA -0.105 4.418 4.480 0.072 0.000 0.260 145 M C 1.977 178.336 176.300 0.097 0.000 1.068 145 M CA 2.304 57.650 55.300 0.076 0.000 1.109 145 M CB -0.453 32.192 32.600 0.075 0.000 1.342 145 M HN 0.334 nan 8.290 nan 0.000 0.405 146 G N -0.180 108.712 108.800 0.153 0.000 2.446 146 G HA2 -0.198 3.805 3.960 0.072 0.000 0.217 146 G HA3 -0.198 3.805 3.960 0.072 0.000 0.217 146 G C 1.333 176.357 174.900 0.207 0.000 1.168 146 G CA 1.188 46.407 45.100 0.199 0.000 0.771 146 G HN 0.420 nan 8.290 nan 0.000 0.551 147 V N 1.191 121.230 119.914 0.208 0.000 2.343 147 V HA -0.178 3.985 4.120 0.072 0.000 0.247 147 V C 2.459 178.606 176.094 0.088 0.000 1.051 147 V CA 2.319 64.709 62.300 0.150 0.000 1.036 147 V CB -0.482 31.383 31.823 0.071 0.000 0.654 147 V HN 0.459 nan 8.190 nan 0.000 0.451 148 D N -0.067 120.374 120.400 0.068 0.000 2.144 148 D HA -0.150 4.533 4.640 0.072 0.000 0.199 148 D C 1.860 178.184 176.300 0.040 0.000 0.984 148 D CA 1.189 55.216 54.000 0.046 0.000 0.834 148 D CB -0.143 40.680 40.800 0.039 0.000 0.955 148 D HN 0.407 nan 8.370 nan 0.000 0.465 149 L N -1.122 120.129 121.223 0.046 0.000 2.552 149 L HA 0.201 4.584 4.340 0.072 0.000 0.227 149 L C 1.610 178.492 176.870 0.020 0.000 1.146 149 L CA 0.556 55.414 54.840 0.029 0.000 0.858 149 L CB -0.140 41.935 42.059 0.026 0.000 0.969 149 L HN 0.342 nan 8.230 nan 0.000 0.451 150 G N 0.013 108.833 108.800 0.033 0.000 2.132 150 G HA2 -0.237 3.766 3.960 0.072 0.000 0.234 150 G HA3 -0.237 3.766 3.960 0.072 0.000 0.234 150 G C 0.229 175.127 174.900 -0.003 0.000 0.989 150 G CA -0.023 45.090 45.100 0.021 0.000 0.676 150 G HN 0.078 nan 8.290 nan 0.000 0.522 151 V N 0.229 120.135 119.914 -0.013 0.000 2.599 151 V HA 0.216 4.380 4.120 0.072 0.000 0.300 151 V C 1.468 177.501 176.094 -0.102 0.000 1.034 151 V CA 1.401 63.613 62.300 -0.146 0.000 1.115 151 V CB 1.356 32.996 31.823 -0.304 0.000 0.934 151 V HN 0.448 nan 8.190 nan 0.000 0.485 152 K N 2.337 122.624 120.400 -0.188 0.000 2.391 152 K HA 0.250 4.613 4.320 0.072 0.000 0.197 152 K C 0.108 176.657 176.600 -0.086 0.000 1.087 152 K CA 0.027 56.288 56.287 -0.043 0.000 1.012 152 K CB 0.421 32.882 32.500 -0.065 0.000 0.925 152 K HN 0.611 nan 8.250 nan 0.000 0.547 153 N N 0.419 118.833 118.700 -0.477 0.000 2.284 153 N HA 0.312 5.095 4.740 0.072 0.000 0.300 153 N C -1.325 173.781 175.510 -0.674 0.000 1.047 153 N CA -0.341 52.349 53.050 -0.601 0.000 0.821 153 N CB 1.560 39.170 38.487 -1.461 0.000 1.337 153 N HN -0.087 nan 8.380 nan 0.000 0.482 154 Y N -0.585 119.678 120.300 -0.062 0.000 2.581 154 Y HA 0.530 5.120 4.550 0.067 0.000 0.345 154 Y C -0.277 175.737 175.900 0.190 0.000 1.036 154 Y CA -0.985 57.162 58.100 0.079 0.000 1.042 154 Y CB 1.895 40.375 38.460 0.032 0.000 1.289 154 Y HN 0.075 nan 8.280 nan 0.000 0.471 155 V N 1.257 121.360 119.914 0.314 0.000 2.588 155 V HA 0.941 5.104 4.120 0.072 0.000 0.304 155 V C -0.146 176.041 176.094 0.156 0.000 1.042 155 V CA -0.533 61.890 62.300 0.204 0.000 0.877 155 V CB 1.456 33.365 31.823 0.143 0.000 0.996 155 V HN 0.942 nan 8.190 nan 0.000 0.425 156 G N 4.066 112.931 108.800 0.108 0.000 2.690 156 G HA2 0.778 4.782 3.960 0.072 0.000 0.291 156 G HA3 0.778 4.782 3.960 0.072 0.000 0.291 156 G C -3.392 171.546 174.900 0.063 0.000 1.403 156 G CA -1.362 43.787 45.100 0.081 0.000 0.864 156 G HN 0.479 nan 8.290 nan 0.000 0.480 157 P HA 0.182 nan 4.420 nan 0.000 0.293 157 P C 0.859 178.188 177.300 0.049 0.000 1.300 157 P CA -0.244 62.888 63.100 0.053 0.000 0.792 157 P CB 1.920 33.649 31.700 0.049 0.000 0.925 158 S N 1.872 117.603 115.700 0.051 0.000 2.453 158 S HA -0.118 4.395 4.470 0.072 0.000 0.231 158 S C 1.516 176.149 174.600 0.054 0.000 1.005 158 S CA 1.618 59.852 58.200 0.057 0.000 0.949 158 S CB -1.573 61.654 63.200 0.045 0.000 0.774 158 S HN 0.538 nan 8.310 nan 0.000 0.510 159 T N -0.422 114.159 114.554 0.044 0.000 3.072 159 T HA 0.161 4.554 4.350 0.072 0.000 0.266 159 T C 0.853 175.569 174.700 0.026 0.000 1.127 159 T CA 0.110 62.231 62.100 0.036 0.000 1.107 159 T CB -0.344 68.544 68.868 0.034 0.000 0.910 159 T HN 0.390 nan 8.240 nan 0.000 0.513 160 R N 1.245 121.758 120.500 0.022 0.000 2.494 160 R HA 0.286 4.670 4.340 0.072 0.000 0.284 160 R C -2.462 173.842 176.300 0.005 0.000 1.525 160 R CA -1.862 54.242 56.100 0.006 0.000 1.460 160 R CB 1.411 31.704 30.300 -0.012 0.000 1.134 160 R HN 0.137 nan 8.270 nan 0.000 0.592 161 P HA -0.265 nan 4.420 nan 0.000 0.216 161 P C 1.305 178.573 177.300 -0.054 0.000 1.150 161 P CA 1.248 64.388 63.100 0.066 0.000 0.843 161 P CB 0.324 32.101 31.700 0.128 0.000 0.787 162 E N 0.028 120.194 120.200 -0.056 0.000 2.110 162 E HA -0.195 4.198 4.350 0.072 0.000 0.193 162 E C 1.789 178.297 176.600 -0.154 0.000 0.988 162 E CA 1.270 57.605 56.400 -0.108 0.000 0.804 162 E CB -0.785 28.880 29.700 -0.059 0.000 0.745 162 E HN 0.180 nan 8.360 nan 0.000 0.458 163 R N 0.371 120.806 120.500 -0.109 0.000 2.073 163 R HA 0.039 4.422 4.340 0.072 0.000 0.229 163 R C 2.551 178.768 176.300 -0.139 0.000 1.120 163 R CA 0.703 56.743 56.100 -0.101 0.000 0.967 163 R CB -1.090 29.177 30.300 -0.055 0.000 0.862 163 R HN 0.242 nan 8.270 nan 0.000 0.436 164 L N 1.063 122.200 121.223 -0.143 0.000 2.046 164 L HA -0.116 4.268 4.340 0.072 0.000 0.208 164 L C 2.432 179.068 176.870 -0.390 0.000 1.077 164 L CA 1.788 56.535 54.840 -0.156 0.000 0.747 164 L CB -0.724 41.319 42.059 -0.027 0.000 0.896 164 L HN 0.106 nan 8.230 nan 0.000 0.432 165 S N -0.898 114.352 115.700 -0.749 0.000 2.356 165 S HA -0.251 4.263 4.470 0.072 0.000 0.223 165 S C 2.277 176.584 174.600 -0.488 0.000 1.032 165 S CA 1.388 58.907 58.200 -1.134 0.000 1.005 165 S CB -0.329 62.164 63.200 -1.178 0.000 0.867 165 S HN 0.491 nan 8.310 nan 0.000 0.449 166 R N 0.981 121.293 120.500 -0.313 0.000 2.081 166 R HA 0.117 4.500 4.340 0.072 0.000 0.235 166 R C 2.191 178.394 176.300 -0.161 0.000 1.131 166 R CA 1.566 57.554 56.100 -0.187 0.000 0.960 166 R CB -0.952 29.269 30.300 -0.132 0.000 0.856 166 R HN 0.515 nan 8.270 nan 0.000 0.436 167 L N 0.014 121.140 121.223 -0.161 0.000 2.046 167 L HA -0.138 4.245 4.340 0.072 0.000 0.208 167 L C 2.577 179.343 176.870 -0.172 0.000 1.077 167 L CA 1.646 56.400 54.840 -0.143 0.000 0.747 167 L CB -0.501 41.497 42.059 -0.101 0.000 0.896 167 L HN 0.159 nan 8.230 nan 0.000 0.432 168 R N 0.857 121.263 120.500 -0.157 0.000 2.091 168 R HA -0.193 4.191 4.340 0.072 0.000 0.238 168 R C 1.976 178.216 176.300 -0.101 0.000 1.136 168 R CA 1.727 57.763 56.100 -0.107 0.000 0.959 168 R CB -0.443 29.845 30.300 -0.020 0.000 0.856 168 R HN 0.396 nan 8.270 nan 0.000 0.437 169 E N -0.107 120.028 120.200 -0.108 0.000 2.038 169 E HA -0.197 4.196 4.350 0.072 0.000 0.195 169 E C 2.088 178.635 176.600 -0.088 0.000 1.000 169 E CA 1.856 58.209 56.400 -0.079 0.000 0.803 169 E CB -0.277 29.376 29.700 -0.079 0.000 0.750 169 E HN 0.373 nan 8.360 nan 0.000 0.448 170 I N 1.409 121.912 120.570 -0.112 0.000 2.208 170 I HA -0.257 3.956 4.170 0.072 0.000 0.245 170 I C 2.603 178.632 176.117 -0.146 0.000 1.097 170 I CA 1.146 62.378 61.300 -0.113 0.000 1.363 170 I CB -0.395 37.536 38.000 -0.113 0.000 1.051 170 I HN 0.226 nan 8.210 nan 0.000 0.413 171 I N -1.282 119.147 120.570 -0.235 0.000 3.059 171 I HA 0.321 4.534 4.170 0.072 0.000 0.270 171 I C 1.049 177.082 176.117 -0.139 0.000 1.238 171 I CA 0.438 61.551 61.300 -0.310 0.000 1.478 171 I CB -0.721 36.854 38.000 -0.708 0.000 1.097 171 I HN 0.242 nan 8.210 nan 0.000 0.455 172 G N 1.654 110.400 108.800 -0.091 0.000 2.730 172 G HA2 -0.195 3.809 3.960 0.072 0.000 0.686 172 G HA3 -0.195 3.809 3.960 0.072 0.000 0.686 172 G C 0.009 174.903 174.900 -0.010 0.000 1.343 172 G CA -0.085 44.995 45.100 -0.034 0.000 0.826 172 G HN 0.256 nan 8.290 nan 0.000 0.582 173 Q N -0.188 119.620 119.800 0.013 0.000 2.291 173 Q HA -0.031 4.352 4.340 0.072 0.000 0.205 173 Q C 1.900 177.929 176.000 0.049 0.000 0.970 173 Q CA 1.822 57.644 55.803 0.032 0.000 0.876 173 Q CB -0.056 28.702 28.738 0.032 0.000 0.935 173 Q HN 0.679 nan 8.270 nan 0.000 0.455 174 D N 0.282 120.710 120.400 0.047 0.000 2.277 174 D HA 0.008 4.692 4.640 0.072 0.000 0.208 174 D C 0.315 176.674 176.300 0.097 0.000 0.962 174 D CA 0.287 54.325 54.000 0.063 0.000 0.865 174 D CB 0.184 41.012 40.800 0.046 0.000 0.939 174 D HN -0.026 nan 8.370 nan 0.000 0.510 175 S N 0.105 115.865 115.700 0.101 0.000 2.593 175 S HA 0.176 4.689 4.470 0.072 0.000 0.269 175 S C -0.128 174.606 174.600 0.223 0.000 1.334 175 S CA -0.482 57.821 58.200 0.171 0.000 1.015 175 S CB 0.677 63.977 63.200 0.167 0.000 0.912 175 S HN 0.068 nan 8.310 nan 0.000 0.541 176 F N 2.232 122.229 119.950 0.078 0.000 2.420 176 F HA 0.646 5.216 4.527 0.072 0.000 0.342 176 F C -0.720 175.161 175.800 0.134 0.000 1.113 176 F CA -1.046 56.991 58.000 0.063 0.000 1.059 176 F CB 0.914 39.905 39.000 -0.016 0.000 1.128 176 F HN 0.321 nan 8.300 nan 0.000 0.475 177 L N 8.503 129.513 121.223 -0.356 0.000 2.406 177 L HA 0.608 4.991 4.340 0.072 0.000 0.272 177 L C -1.222 175.496 176.870 -0.252 0.000 0.980 177 L CA -0.662 54.100 54.840 -0.130 0.000 0.831 177 L CB 1.448 43.483 42.059 -0.040 0.000 1.253 177 L HN 0.571 nan 8.230 nan 0.000 0.406 178 I N 0.855 121.403 120.570 -0.037 0.000 2.693 178 I HA 0.837 5.050 4.170 0.072 0.000 0.303 178 I C -0.692 175.434 176.117 0.016 0.000 1.025 178 I CA -0.552 60.725 61.300 -0.038 0.000 1.086 178 I CB 2.219 40.238 38.000 0.031 0.000 1.268 178 I HN 0.613 nan 8.210 nan 0.000 0.440 179 S N 5.750 121.447 115.700 -0.005 0.000 2.736 179 S HA 0.647 5.160 4.470 0.072 0.000 0.285 179 S C -2.795 171.805 174.600 0.000 0.000 1.163 179 S CA -1.062 57.147 58.200 0.014 0.000 1.025 179 S CB 1.671 64.887 63.200 0.027 0.000 1.030 179 S HN 0.654 nan 8.310 nan 0.000 0.486 180 P HA 0.603 nan 4.420 nan 0.000 0.284 180 P C 0.538 177.848 177.300 0.017 0.000 1.287 180 P CA 0.105 63.205 63.100 0.001 0.000 0.824 180 P CB 1.031 32.736 31.700 0.008 0.000 1.180 181 G N -1.670 107.137 108.800 0.012 0.000 2.163 181 G HA2 -0.146 3.857 3.960 0.072 0.000 0.213 181 G HA3 -0.146 3.857 3.960 0.072 0.000 0.213 181 G C -0.276 174.636 174.900 0.020 0.000 0.991 181 G CA -0.189 44.927 45.100 0.026 0.000 0.653 181 G HN 0.486 nan 8.290 nan 0.000 0.518 182 V N 0.751 120.662 119.914 -0.004 0.000 2.530 182 V HA 0.657 4.820 4.120 0.072 0.000 0.282 182 V C 1.581 177.692 176.094 0.027 0.000 1.048 182 V CA 1.267 63.572 62.300 0.009 0.000 0.997 182 V CB 0.571 32.371 31.823 -0.039 0.000 0.987 182 V HN 1.973 nan 8.190 nan 0.000 0.477 183 G N 4.872 113.737 108.800 0.108 0.000 3.226 183 G HA2 -0.210 3.793 3.960 0.072 0.000 0.270 183 G HA3 -0.210 3.793 3.960 0.072 0.000 0.270 183 G C 1.168 176.109 174.900 0.069 0.000 1.592 183 G CA 0.353 45.544 45.100 0.152 0.000 1.055 183 G HN 1.356 nan 8.290 nan 0.000 0.582 184 A N -0.129 122.711 122.820 0.033 0.000 1.917 184 A HA -0.065 4.298 4.320 0.072 0.000 0.219 184 A C 2.218 179.813 177.584 0.018 0.000 1.182 184 A CA 2.654 54.696 52.037 0.008 0.000 0.633 184 A CB -0.557 18.427 19.000 -0.026 0.000 0.819 184 A HN 0.781 nan 8.150 nan 0.000 0.448 185 Q N -2.258 117.556 119.800 0.024 0.000 2.403 185 Q HA 0.285 4.668 4.340 0.072 0.000 0.203 185 Q C 1.204 177.224 176.000 0.033 0.000 0.932 185 Q CA 0.428 56.250 55.803 0.032 0.000 0.945 185 Q CB 0.267 29.030 28.738 0.041 0.000 1.045 185 Q HN 0.906 nan 8.270 nan 0.000 0.511 186 G N 0.116 108.937 108.800 0.035 0.000 2.218 186 G HA2 -0.204 3.800 3.960 0.072 0.000 0.216 186 G HA3 -0.204 3.800 3.960 0.072 0.000 0.216 186 G C 0.386 175.310 174.900 0.041 0.000 0.994 186 G CA -0.477 44.644 45.100 0.034 0.000 0.637 186 G HN 0.500 nan 8.290 nan 0.000 0.505 187 G N 0.124 108.952 108.800 0.046 0.000 2.483 187 G HA2 0.454 4.457 3.960 0.072 0.000 0.248 187 G HA3 0.454 4.457 3.960 0.072 0.000 0.248 187 G C -0.450 174.489 174.900 0.064 0.000 1.248 187 G CA 0.640 45.770 45.100 0.051 0.000 0.838 187 G HN 0.423 nan 8.290 nan 0.000 0.566 188 D N 1.727 122.162 120.400 0.059 0.000 2.225 188 D HA 0.382 5.065 4.640 0.072 0.000 0.248 188 D C -1.270 175.072 176.300 0.070 0.000 1.096 188 D CA -1.727 52.311 54.000 0.063 0.000 0.863 188 D CB 2.087 42.910 40.800 0.040 0.000 1.156 188 D HN 0.029 nan 8.370 nan 0.000 0.450 189 P HA -0.054 nan 4.420 nan 0.000 0.213 189 P C 1.356 178.684 177.300 0.046 0.000 1.170 189 P CA 1.210 64.373 63.100 0.105 0.000 0.898 189 P CB 0.017 31.843 31.700 0.211 0.000 0.787 190 G N 0.020 108.838 108.800 0.031 0.000 2.446 190 G HA2 -0.270 3.733 3.960 0.072 0.000 0.217 190 G HA3 -0.270 3.733 3.960 0.072 0.000 0.217 190 G C 1.472 176.346 174.900 -0.043 0.000 1.168 190 G CA 0.799 45.895 45.100 -0.008 0.000 0.771 190 G HN 0.294 nan 8.290 nan 0.000 0.551 191 E N -0.197 119.987 120.200 -0.027 0.000 2.077 191 E HA -0.102 4.291 4.350 0.072 0.000 0.193 191 E C 2.765 179.330 176.600 -0.057 0.000 0.989 191 E CA 1.440 57.813 56.400 -0.046 0.000 0.800 191 E CB -0.233 29.475 29.700 0.013 0.000 0.746 191 E HN 0.346 nan 8.360 nan 0.000 0.452 192 T N 1.511 116.067 114.554 0.004 0.000 2.788 192 T HA -0.089 4.304 4.350 0.072 0.000 0.268 192 T C 1.796 176.486 174.700 -0.017 0.000 1.044 192 T CA 0.736 62.861 62.100 0.041 0.000 1.139 192 T CB -0.089 68.806 68.868 0.044 0.000 0.867 192 T HN 0.104 nan 8.240 nan 0.000 0.454 193 L N 0.507 121.693 121.223 -0.062 0.000 2.551 193 L HA 0.080 4.463 4.340 0.072 0.000 0.228 193 L C 2.580 179.343 176.870 -0.179 0.000 1.153 193 L CA 0.496 55.286 54.840 -0.083 0.000 0.851 193 L CB -0.403 41.626 42.059 -0.050 0.000 0.959 193 L HN 0.175 nan 8.230 nan 0.000 0.451 194 R N -0.468 119.820 120.500 -0.353 0.000 2.127 194 R HA -0.140 4.243 4.340 0.072 0.000 0.238 194 R C 1.451 177.344 176.300 -0.678 0.000 1.134 194 R CA 1.497 57.207 56.100 -0.651 0.000 0.975 194 R CB -0.059 29.555 30.300 -1.144 0.000 0.865 194 R HN 0.296 nan 8.270 nan 0.000 0.447 195 F N -1.259 118.678 119.950 -0.021 0.000 2.640 195 F HA 0.367 4.940 4.527 0.077 0.000 0.285 195 F C 0.857 176.628 175.800 -0.049 0.000 1.031 195 F CA -0.611 57.370 58.000 -0.031 0.000 1.240 195 F CB -0.234 38.749 39.000 -0.028 0.000 1.011 195 F HN -0.177 nan 8.300 nan 0.000 0.656 196 A N 0.740 123.615 122.820 0.092 0.000 2.316 196 A HA 0.268 4.632 4.320 0.072 0.000 0.284 196 A C 0.902 178.439 177.584 -0.078 0.000 1.115 196 A CA -0.316 51.716 52.037 -0.008 0.000 0.812 196 A CB 0.161 19.156 19.000 -0.009 0.000 1.064 196 A HN 0.265 nan 8.150 nan 0.000 0.489 197 D N 0.605 120.888 120.400 -0.195 0.000 2.178 197 D HA 0.126 4.809 4.640 0.072 0.000 0.202 197 D C 0.705 176.927 176.300 -0.131 0.000 0.974 197 D CA 1.926 55.803 54.000 -0.205 0.000 0.841 197 D CB 0.218 40.721 40.800 -0.496 0.000 0.953 197 D HN 0.676 nan 8.370 nan 0.000 0.478 198 A N 0.438 123.158 122.820 -0.167 0.000 2.549 198 A HA 0.565 4.928 4.320 0.072 0.000 0.297 198 A C -0.702 176.848 177.584 -0.057 0.000 1.061 198 A CA -0.808 51.193 52.037 -0.059 0.000 0.690 198 A CB 1.237 20.245 19.000 0.013 0.000 1.287 198 A HN 0.109 nan 8.150 nan 0.000 0.402 199 I N -0.593 119.952 120.570 -0.042 0.000 2.498 199 I HA 0.719 4.932 4.170 0.072 0.000 0.301 199 I C -0.706 175.363 176.117 -0.080 0.000 0.984 199 I CA -0.719 60.546 61.300 -0.058 0.000 1.204 199 I CB 1.305 39.264 38.000 -0.067 0.000 1.362 199 I HN 0.461 nan 8.210 nan 0.000 0.471 200 I N 5.421 125.942 120.570 -0.082 0.000 2.359 200 I HA 0.452 4.665 4.170 0.072 0.000 0.294 200 I C -0.650 175.384 176.117 -0.138 0.000 0.987 200 I CA -0.801 60.443 61.300 -0.092 0.000 1.225 200 I CB 1.880 39.842 38.000 -0.063 0.000 1.366 200 I HN 0.354 nan 8.210 nan 0.000 0.466 201 V N 5.535 125.342 119.914 -0.179 0.000 2.525 201 V HA 0.529 4.692 4.120 0.072 0.000 0.299 201 V C 0.480 176.492 176.094 -0.136 0.000 1.034 201 V CA -0.318 61.828 62.300 -0.256 0.000 0.863 201 V CB 1.367 32.846 31.823 -0.573 0.000 0.999 201 V HN 0.969 nan 8.190 nan 0.000 0.423 202 G N 3.197 111.936 108.800 -0.102 0.000 2.529 202 G HA2 0.113 4.116 3.960 0.072 0.000 0.220 202 G HA3 0.113 4.116 3.960 0.072 0.000 0.220 202 G C 1.093 175.705 174.900 -0.480 0.000 1.976 202 G CA -0.108 44.977 45.100 -0.025 0.000 0.789 202 G HN 0.542 nan 8.290 nan 0.000 0.695 203 R N 0.568 120.654 120.500 -0.689 0.000 2.117 203 R HA -0.056 4.327 4.340 0.072 0.000 0.243 203 R C 2.823 178.860 176.300 -0.438 0.000 1.143 203 R CA 1.602 57.166 56.100 -0.892 0.000 0.968 203 R CB -0.342 29.694 30.300 -0.441 0.000 0.863 203 R HN 0.298 nan 8.270 nan 0.000 0.444 204 S N 0.308 115.894 115.700 -0.190 0.000 2.442 204 S HA -0.057 4.456 4.470 0.072 0.000 0.236 204 S C 1.758 176.400 174.600 0.069 0.000 1.007 204 S CA 0.900 59.111 58.200 0.019 0.000 0.965 204 S CB -0.042 63.316 63.200 0.264 0.000 0.773 204 S HN 0.253 nan 8.310 nan 0.000 0.504 205 I N -0.087 120.464 120.570 -0.032 0.000 2.685 205 I HA -0.020 4.193 4.170 0.072 0.000 0.251 205 I C 2.125 178.263 176.117 0.036 0.000 1.102 205 I CA 0.581 61.901 61.300 0.032 0.000 1.442 205 I CB -0.281 37.735 38.000 0.027 0.000 1.194 205 I HN 0.366 nan 8.210 nan 0.000 0.448 206 Y N 0.747 121.064 120.300 0.028 0.000 2.561 206 Y HA 0.169 4.762 4.550 0.071 0.000 0.291 206 Y C 1.674 177.593 175.900 0.031 0.000 1.141 206 Y CA 0.667 58.783 58.100 0.027 0.000 1.303 206 Y CB -0.882 37.593 38.460 0.026 0.000 1.015 206 Y HN 0.038 nan 8.280 nan 0.000 0.547 207 L N 0.603 121.806 121.223 -0.034 0.000 2.607 207 L HA 0.435 4.818 4.340 0.072 0.000 0.228 207 L C 1.328 178.211 176.870 0.022 0.000 1.123 207 L CA -0.130 54.727 54.840 0.028 0.000 0.890 207 L CB -0.348 41.678 42.059 -0.055 0.000 1.103 207 L HN 0.263 nan 8.230 nan 0.000 0.468 208 A N 0.161 122.991 122.820 0.016 0.000 2.445 208 A HA 0.005 4.368 4.320 0.072 0.000 0.242 208 A C 0.811 178.413 177.584 0.030 0.000 1.075 208 A CA -0.230 51.818 52.037 0.018 0.000 0.777 208 A CB 0.248 19.261 19.000 0.020 0.000 1.013 208 A HN 0.151 nan 8.150 nan 0.000 0.493 209 D N 0.203 120.615 120.400 0.019 0.000 2.149 209 D HA -0.100 4.583 4.640 0.072 0.000 0.198 209 D C 0.283 176.598 176.300 0.025 0.000 0.990 209 D CA 1.691 55.704 54.000 0.022 0.000 0.839 209 D CB 0.083 40.891 40.800 0.013 0.000 0.948 209 D HN 0.524 nan 8.370 nan 0.000 0.460 210 N N -0.637 118.075 118.700 0.021 0.000 2.716 210 N HA 0.154 4.938 4.740 0.072 0.000 0.253 210 N C -2.277 173.249 175.510 0.026 0.000 1.170 210 N CA -1.822 51.242 53.050 0.024 0.000 0.807 210 N CB 1.748 40.244 38.487 0.015 0.000 1.183 210 N HN -0.263 nan 8.380 nan 0.000 0.524 211 P HA -0.083 nan 4.420 nan 0.000 0.216 211 P C 0.993 178.314 177.300 0.034 0.000 1.150 211 P CA 1.171 64.301 63.100 0.049 0.000 0.837 211 P CB 0.368 32.108 31.700 0.068 0.000 0.786 212 A N 0.038 122.888 122.820 0.050 0.000 1.902 212 A HA -0.136 4.227 4.320 0.072 0.000 0.217 212 A C 2.324 179.861 177.584 -0.079 0.000 1.181 212 A CA 2.150 54.228 52.037 0.069 0.000 0.623 212 A CB -1.581 17.524 19.000 0.175 0.000 0.818 212 A HN 0.203 nan 8.150 nan 0.000 0.443 213 A N -0.245 122.552 122.820 -0.039 0.000 1.933 213 A HA 0.188 4.551 4.320 0.072 0.000 0.218 213 A C 2.492 180.012 177.584 -0.108 0.000 1.175 213 A CA 2.011 54.002 52.037 -0.076 0.000 0.628 213 A CB -0.959 18.020 19.000 -0.035 0.000 0.814 213 A HN 1.027 nan 8.150 nan 0.000 0.444 214 A N -0.021 122.767 122.820 -0.053 0.000 1.877 214 A HA 0.157 4.520 4.320 0.072 0.000 0.216 214 A C 2.529 180.152 177.584 0.066 0.000 1.186 214 A CA 2.132 54.166 52.037 -0.006 0.000 0.620 214 A CB -1.093 17.948 19.000 0.070 0.000 0.822 214 A HN 1.053 nan 8.150 nan 0.000 0.443 215 A N -0.055 122.759 122.820 -0.010 0.000 1.883 215 A HA 0.105 4.469 4.320 0.072 0.000 0.217 215 A C 2.530 179.953 177.584 -0.267 0.000 1.186 215 A CA 2.333 54.328 52.037 -0.069 0.000 0.624 215 A CB -1.133 17.780 19.000 -0.145 0.000 0.822 215 A HN 1.142 nan 8.150 nan 0.000 0.444 216 A N -0.591 121.876 122.820 -0.587 0.000 1.940 216 A HA 0.087 4.450 4.320 0.072 0.000 0.219 216 A C 2.395 179.855 177.584 -0.207 0.000 1.176 216 A CA 2.028 53.741 52.037 -0.539 0.000 0.631 216 A CB -1.359 17.355 19.000 -0.476 0.000 0.814 216 A HN 0.752 nan 8.150 nan 0.000 0.446 217 G N -1.349 107.346 108.800 -0.175 0.000 2.402 217 G HA2 -0.138 3.866 3.960 0.072 0.000 0.216 217 G HA3 -0.138 3.866 3.960 0.072 0.000 0.216 217 G C 1.346 176.134 174.900 -0.187 0.000 1.162 217 G CA 1.012 46.001 45.100 -0.185 0.000 0.777 217 G HN 0.407 nan 8.290 nan 0.000 0.539 218 F N 0.877 120.766 119.950 -0.102 0.000 2.126 218 F HA 0.014 4.584 4.527 0.072 0.000 0.299 218 F C 2.619 178.385 175.800 -0.058 0.000 1.096 218 F CA 0.960 58.917 58.000 -0.071 0.000 1.255 218 F CB -0.231 38.729 39.000 -0.067 0.000 0.997 218 F HN 0.062 nan 8.300 nan 0.000 0.479 219 I N -0.478 120.157 120.570 0.108 0.000 2.252 219 I HA -0.247 3.967 4.170 0.072 0.000 0.245 219 I C 2.416 178.555 176.117 0.037 0.000 1.102 219 I CA 1.361 62.703 61.300 0.070 0.000 1.385 219 I CB -0.391 37.647 38.000 0.063 0.000 1.064 219 I HN 0.057 nan 8.210 nan 0.000 0.414 220 E N 1.339 121.538 120.200 -0.001 0.000 2.085 220 E HA -0.248 4.145 4.350 0.072 0.000 0.194 220 E C 2.204 178.796 176.600 -0.013 0.000 0.994 220 E CA 2.013 58.406 56.400 -0.011 0.000 0.801 220 E CB -0.183 29.495 29.700 -0.037 0.000 0.743 220 E HN 0.488 nan 8.360 nan 0.000 0.453 221 S N 0.032 115.719 115.700 -0.023 0.000 2.447 221 S HA -0.128 4.385 4.470 0.072 0.000 0.233 221 S C 1.807 176.411 174.600 0.007 0.000 1.006 221 S CA 0.937 59.123 58.200 -0.023 0.000 0.957 221 S CB -0.643 62.526 63.200 -0.051 0.000 0.773 221 S HN 0.545 nan 8.310 nan 0.000 0.507 222 I N -2.476 118.111 120.570 0.029 0.000 3.927 222 I HA 0.472 4.686 4.170 0.072 0.000 0.332 222 I C 1.550 177.681 176.117 0.024 0.000 1.485 222 I CA -0.542 60.776 61.300 0.029 0.000 1.131 222 I CB 0.122 38.151 38.000 0.048 0.000 1.092 222 I HN 0.031 nan 8.210 nan 0.000 0.410 223 K N 1.780 122.192 120.400 0.020 0.000 2.113 223 K HA -0.202 4.161 4.320 0.072 0.000 0.208 223 K C 1.117 177.727 176.600 0.016 0.000 1.047 223 K CA 2.237 58.537 56.287 0.022 0.000 0.928 223 K CB 0.019 32.531 32.500 0.019 0.000 0.716 223 K HN 0.369 nan 8.250 nan 0.000 0.446 224 D N 0.468 120.873 120.400 0.008 0.000 2.348 224 D HA -0.005 4.679 4.640 0.072 0.000 0.216 224 D C 0.649 176.950 176.300 0.002 0.000 0.970 224 D CA 0.654 54.656 54.000 0.003 0.000 0.889 224 D CB 0.094 40.892 40.800 -0.003 0.000 0.912 224 D HN 0.227 nan 8.370 nan 0.000 0.524 225 L N 0.000 121.225 121.223 0.004 0.000 2.949 225 L HA 0.000 4.383 4.340 0.072 0.000 0.249 225 L CA 0.000 54.840 54.840 0.000 0.000 0.813 225 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502