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 2wal_1_B DATA FIRST_RESID 11 DATA SEQUENCE TVPESTARMQ GAGKALHELL LSAQRQGCLT AGVYESAKVL NVDPDNVAFC DATA SEQUENCE VLAAGEEDEG DIALQIHFTL IQAFCCENDI DIVRVGDVQR LAAIVGAGXX DATA SEQUENCE XXXXXXLHCI LISNXXXXXW KDPALEKLSL FCEESRSVND WVPSITLPE 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.703 174.700 0.005 0.000 1.109 11 T CA 0.000 62.102 62.100 0.004 0.000 1.349 11 T CB 0.000 68.870 68.868 0.004 0.000 0.612 12 V N 4.570 124.487 119.914 0.006 0.000 4.697 12 V HA -0.118 4.003 4.120 0.001 0.000 0.409 12 V C -2.199 173.900 176.094 0.008 0.000 0.683 12 V CA -0.075 62.229 62.300 0.007 0.000 1.630 12 V CB -1.313 30.515 31.823 0.008 0.000 1.964 12 V HN 0.883 nan 8.190 nan 0.000 0.478 13 P HA 0.175 nan 4.420 nan 0.000 0.263 13 P C 0.900 178.208 177.300 0.012 0.000 1.175 13 P CA 0.819 63.924 63.100 0.008 0.000 0.761 13 P CB 0.259 31.963 31.700 0.007 0.000 0.794 14 E N -0.658 119.550 120.200 0.014 0.000 3.673 14 E HA -0.203 4.148 4.350 0.001 0.000 0.309 14 E C -0.335 176.283 176.600 0.029 0.000 0.819 14 E CA 0.985 57.399 56.400 0.023 0.000 1.111 14 E CB -2.046 27.671 29.700 0.027 0.000 1.561 14 E HN 0.614 nan 8.360 nan 0.000 0.450 15 S N 0.653 116.366 115.700 0.022 0.000 4.087 15 S HA 0.327 4.798 4.470 0.001 0.000 0.213 15 S C 0.112 174.727 174.600 0.024 0.000 1.415 15 S CA -0.404 57.810 58.200 0.022 0.000 0.893 15 S CB 0.827 64.036 63.200 0.015 0.000 1.529 15 S HN 0.119 nan 8.310 nan 0.000 0.457 16 T N 2.160 116.735 114.554 0.036 0.000 2.934 16 T HA 0.608 4.959 4.350 0.001 0.000 0.283 16 T C 1.632 176.357 174.700 0.042 0.000 1.005 16 T CA -0.225 61.898 62.100 0.039 0.000 1.041 16 T CB 1.342 70.241 68.868 0.052 0.000 1.042 16 T HN 0.556 nan 8.240 nan 0.000 0.505 17 A N 1.878 124.720 122.820 0.036 0.000 1.883 17 A HA -0.151 4.170 4.320 0.001 0.000 0.217 17 A C 2.241 179.857 177.584 0.053 0.000 1.186 17 A CA 2.036 54.094 52.037 0.035 0.000 0.624 17 A CB -0.650 18.366 19.000 0.028 0.000 0.822 17 A HN 0.864 nan 8.150 nan 0.000 0.444 18 R N -1.237 119.310 120.500 0.080 0.000 2.091 18 R HA -0.156 4.185 4.340 0.001 0.000 0.238 18 R C 2.101 178.513 176.300 0.187 0.000 1.136 18 R CA 2.030 58.216 56.100 0.143 0.000 0.959 18 R CB -0.294 30.099 30.300 0.154 0.000 0.856 18 R HN 0.421 nan 8.270 nan 0.000 0.437 19 M N 0.570 120.266 119.600 0.161 0.000 2.132 19 M HA -0.159 4.322 4.480 0.001 0.000 0.263 19 M C 2.193 178.491 176.300 -0.003 0.000 1.065 19 M CA 1.720 57.089 55.300 0.116 0.000 1.122 19 M CB -0.791 31.872 32.600 0.106 0.000 1.365 19 M HN 0.309 nan 8.290 nan 0.000 0.411 20 Q N -0.507 119.300 119.800 0.012 0.000 2.061 20 Q HA -0.125 4.216 4.340 0.001 0.000 0.204 20 Q C 2.126 178.109 176.000 -0.029 0.000 0.984 20 Q CA 1.605 57.403 55.803 -0.008 0.000 0.846 20 Q CB -0.521 28.220 28.738 0.005 0.000 0.902 20 Q HN 0.667 nan 8.270 nan 0.000 0.421 21 G N 0.501 109.291 108.800 -0.015 0.000 2.443 21 G HA2 -0.177 3.784 3.960 0.001 0.000 0.219 21 G HA3 -0.177 3.784 3.960 0.001 0.000 0.219 21 G C 1.452 176.302 174.900 -0.083 0.000 1.131 21 G CA 0.792 45.877 45.100 -0.025 0.000 0.775 21 G HN 0.405 nan 8.290 nan 0.000 0.547 22 A N 0.996 123.714 122.820 -0.171 0.000 1.873 22 A HA 0.188 4.509 4.320 0.001 0.000 0.215 22 A C 2.706 180.119 177.584 -0.285 0.000 1.186 22 A CA 2.037 53.821 52.037 -0.422 0.000 0.616 22 A CB -1.116 17.245 19.000 -1.064 0.000 0.823 22 A HN 0.473 nan 8.150 nan 0.000 0.442 23 G N 0.022 108.710 108.800 -0.187 0.000 2.459 23 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 23 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 23 G C 1.645 176.527 174.900 -0.030 0.000 1.183 23 G CA 1.116 46.158 45.100 -0.096 0.000 0.776 23 G HN 0.549 nan 8.290 nan 0.000 0.552 24 K N 0.821 121.206 120.400 -0.025 0.000 2.044 24 K HA -0.091 4.230 4.320 0.001 0.000 0.210 24 K C 2.914 179.501 176.600 -0.021 0.000 1.049 24 K CA 1.241 57.520 56.287 -0.013 0.000 0.927 24 K CB -0.398 32.074 32.500 -0.047 0.000 0.713 24 K HN 0.285 nan 8.250 nan 0.000 0.443 25 A N 1.549 124.331 122.820 -0.063 0.000 1.933 25 A HA -0.148 4.173 4.320 0.001 0.000 0.218 25 A C 2.134 179.661 177.584 -0.095 0.000 1.175 25 A CA 1.109 53.099 52.037 -0.078 0.000 0.628 25 A CB -0.429 18.511 19.000 -0.100 0.000 0.814 25 A HN 0.207 nan 8.150 nan 0.000 0.444 26 L N -0.835 120.324 121.223 -0.107 0.000 2.072 26 L HA -0.085 4.256 4.340 0.001 0.000 0.205 26 L C 2.205 179.064 176.870 -0.019 0.000 1.079 26 L CA 2.541 57.311 54.840 -0.116 0.000 0.752 26 L CB -1.023 40.976 42.059 -0.099 0.000 0.906 26 L HN 0.646 nan 8.230 nan 0.000 0.436 27 H N -0.816 118.206 119.070 -0.081 0.000 2.265 27 H HA -0.259 4.298 4.556 0.002 0.000 0.293 27 H C 2.104 177.407 175.328 -0.043 0.000 1.089 27 H CA 2.014 58.031 56.048 -0.051 0.000 1.244 27 H CB 0.284 30.019 29.762 -0.044 0.000 1.355 27 H HN 0.355 nan 8.280 nan 0.000 0.485 28 E N 0.401 120.673 120.200 0.120 0.000 2.085 28 E HA -0.160 4.191 4.350 0.001 0.000 0.194 28 E C 2.376 179.006 176.600 0.050 0.000 0.994 28 E CA 0.993 57.420 56.400 0.045 0.000 0.801 28 E CB -0.179 29.515 29.700 -0.010 0.000 0.743 28 E HN 0.448 nan 8.360 nan 0.000 0.453 29 L N 0.065 121.288 121.223 0.000 0.000 2.027 29 L HA -0.179 4.162 4.340 0.001 0.000 0.206 29 L C 2.100 178.982 176.870 0.019 0.000 1.074 29 L CA 1.178 56.005 54.840 -0.021 0.000 0.745 29 L CB -0.223 41.705 42.059 -0.219 0.000 0.898 29 L HN 0.249 nan 8.230 nan 0.000 0.433 30 L N -0.780 120.442 121.223 -0.001 0.000 2.012 30 L HA -0.296 4.045 4.340 0.001 0.000 0.210 30 L C 2.514 179.421 176.870 0.060 0.000 1.073 30 L CA 0.933 55.784 54.840 0.019 0.000 0.748 30 L CB -0.550 41.506 42.059 -0.006 0.000 0.891 30 L HN 0.255 nan 8.230 nan 0.000 0.431 31 L N -0.217 121.056 121.223 0.082 0.000 2.083 31 L HA -0.207 4.134 4.340 0.001 0.000 0.209 31 L C 2.918 179.840 176.870 0.086 0.000 1.083 31 L CA 2.087 56.979 54.840 0.088 0.000 0.752 31 L CB -0.990 41.135 42.059 0.110 0.000 0.899 31 L HN 0.432 nan 8.230 nan 0.000 0.433 32 S N -0.461 115.305 115.700 0.110 0.000 2.353 32 S HA -0.060 4.411 4.470 0.001 0.000 0.222 32 S C 1.312 176.007 174.600 0.159 0.000 1.035 32 S CA 0.459 58.734 58.200 0.125 0.000 1.025 32 S CB -0.866 62.448 63.200 0.190 0.000 0.902 32 S HN 0.330 nan 8.310 nan 0.000 0.440 33 A N 0.370 123.341 122.820 0.253 0.000 2.366 33 A HA 0.526 4.847 4.320 0.001 0.000 0.249 33 A C 0.925 178.579 177.584 0.117 0.000 1.084 33 A CA 0.496 52.665 52.037 0.221 0.000 0.794 33 A CB -0.091 19.046 19.000 0.229 0.000 1.034 33 A HN 0.766 nan 8.150 nan 0.000 0.491 34 Q N -1.267 118.588 119.800 0.091 0.000 2.608 34 Q HA -0.230 4.111 4.340 0.001 0.000 0.154 34 Q C 0.453 176.481 176.000 0.046 0.000 1.090 34 Q CA 2.129 57.967 55.803 0.058 0.000 1.183 34 Q CB -0.938 27.829 28.738 0.048 0.000 1.087 34 Q HN 0.830 nan 8.270 nan 0.000 1.015 35 R N 0.764 121.294 120.500 0.050 0.000 3.863 35 R HA 0.329 4.670 4.340 0.001 0.000 0.304 35 R C -0.590 175.724 176.300 0.024 0.000 1.485 35 R CA 0.037 56.154 56.100 0.027 0.000 1.355 35 R CB 0.821 31.131 30.300 0.016 0.000 1.457 35 R HN 0.143 nan 8.270 nan 0.000 0.669 36 Q N -2.250 117.575 119.800 0.041 0.000 3.059 36 Q HA 0.044 4.385 4.340 0.001 0.000 0.297 36 Q C 0.406 176.447 176.000 0.069 0.000 0.904 36 Q CA 0.173 56.001 55.803 0.042 0.000 0.825 36 Q CB -0.060 28.697 28.738 0.031 0.000 1.739 36 Q HN 0.340 nan 8.270 nan 0.000 0.526 37 G N 0.732 109.573 108.800 0.068 0.000 2.701 37 G HA2 -0.125 3.836 3.960 0.001 0.000 0.215 37 G HA3 -0.125 3.836 3.960 0.001 0.000 0.215 37 G C 0.765 175.721 174.900 0.094 0.000 1.297 37 G CA 1.452 46.595 45.100 0.071 0.000 0.807 37 G HN 1.045 nan 8.290 nan 0.000 0.608 38 C N -1.614 117.764 119.300 0.129 0.000 0.168 38 C HA -0.253 4.208 4.460 0.001 0.000 0.017 38 C C 1.710 176.760 174.990 0.100 0.000 0.171 38 C CA 0.450 59.558 59.018 0.150 0.000 0.499 38 C CB -1.487 26.394 27.740 0.236 0.000 3.212 38 C HN 1.615 nan 8.230 nan 0.000 1.118 39 L N -0.432 120.845 121.223 0.090 0.000 3.843 39 L HA -0.166 4.174 4.340 0.001 0.000 0.411 39 L C 0.659 177.560 176.870 0.053 0.000 1.205 39 L CA 0.937 55.817 54.840 0.067 0.000 0.945 39 L CB -1.685 40.416 42.059 0.070 0.000 1.929 39 L HN 1.007 nan 8.230 nan 0.000 0.934 40 T N 0.979 115.564 114.554 0.051 0.000 2.849 40 T HA 0.305 4.655 4.350 0.001 0.000 0.289 40 T C 0.657 175.379 174.700 0.036 0.000 1.010 40 T CA 0.538 62.663 62.100 0.042 0.000 1.161 40 T CB 0.569 69.460 68.868 0.039 0.000 0.989 40 T HN 0.596 nan 8.240 nan 0.000 0.523 41 A N 3.277 126.116 122.820 0.031 0.000 2.305 41 A HA 0.844 5.165 4.320 0.001 0.000 0.322 41 A C 0.735 178.332 177.584 0.021 0.000 1.187 41 A CA 0.077 52.128 52.037 0.024 0.000 0.825 41 A CB 0.559 19.569 19.000 0.016 0.000 1.164 41 A HN 1.567 nan 8.150 nan 0.000 0.498 42 G N 0.171 108.983 108.800 0.019 0.000 2.690 42 G HA2 0.107 4.068 3.960 0.001 0.000 0.686 42 G HA3 0.107 4.068 3.960 0.001 0.000 0.686 42 G C 0.345 175.231 174.900 -0.024 0.000 1.277 42 G CA -0.365 44.740 45.100 0.007 0.000 0.799 42 G HN 1.351 nan 8.290 nan 0.000 0.613 43 V N 0.841 120.684 119.914 -0.117 0.000 2.270 43 V HA -0.153 3.968 4.120 0.001 0.000 0.245 43 V C 2.435 178.351 176.094 -0.296 0.000 1.043 43 V CA 2.781 64.929 62.300 -0.254 0.000 1.014 43 V CB -0.956 30.555 31.823 -0.520 0.000 0.645 43 V HN 0.693 nan 8.190 nan 0.000 0.447 44 Y N 0.597 120.828 120.300 -0.116 0.000 2.242 44 Y HA -0.126 4.425 4.550 0.001 0.000 0.291 44 Y C 2.504 178.370 175.900 -0.056 0.000 1.137 44 Y CA 1.196 59.230 58.100 -0.112 0.000 1.181 44 Y CB -0.664 37.727 38.460 -0.115 0.000 0.989 44 Y HN 0.270 nan 8.280 nan 0.000 0.527 45 E N -0.123 120.135 120.200 0.096 0.000 2.038 45 E HA -0.163 4.188 4.350 0.001 0.000 0.195 45 E C 2.450 179.068 176.600 0.030 0.000 1.000 45 E CA 1.831 58.265 56.400 0.056 0.000 0.803 45 E CB -0.542 29.184 29.700 0.044 0.000 0.750 45 E HN 0.205 nan 8.360 nan 0.000 0.448 46 S N 0.194 115.902 115.700 0.014 0.000 2.356 46 S HA -0.163 4.308 4.470 0.001 0.000 0.223 46 S C 2.055 176.643 174.600 -0.020 0.000 1.032 46 S CA 0.994 59.197 58.200 0.006 0.000 1.005 46 S CB -0.463 62.745 63.200 0.013 0.000 0.867 46 S HN 0.418 nan 8.310 nan 0.000 0.449 47 A N 1.656 124.461 122.820 -0.024 0.000 1.917 47 A HA -0.215 4.106 4.320 0.001 0.000 0.219 47 A C 2.047 179.585 177.584 -0.078 0.000 1.182 47 A CA 1.930 53.935 52.037 -0.053 0.000 0.633 47 A CB -0.545 18.465 19.000 0.016 0.000 0.819 47 A HN 0.456 nan 8.150 nan 0.000 0.448 48 K N -0.454 119.932 120.400 -0.023 0.000 2.002 48 K HA -0.088 4.233 4.320 0.001 0.000 0.209 48 K C 1.920 178.494 176.600 -0.043 0.000 1.048 48 K CA 1.521 57.792 56.287 -0.026 0.000 0.930 48 K CB -0.360 32.142 32.500 0.004 0.000 0.714 48 K HN 0.236 nan 8.250 nan 0.000 0.438 49 V N 2.135 122.035 119.914 -0.024 0.000 2.250 49 V HA -0.324 3.797 4.120 0.001 0.000 0.250 49 V C 2.379 178.454 176.094 -0.031 0.000 1.060 49 V CA 1.938 64.232 62.300 -0.009 0.000 1.030 49 V CB -0.428 31.403 31.823 0.014 0.000 0.643 49 V HN 0.344 nan 8.190 nan 0.000 0.445 50 L N -0.396 120.765 121.223 -0.103 0.000 2.046 50 L HA -0.215 4.126 4.340 0.001 0.000 0.208 50 L C 2.319 178.981 176.870 -0.348 0.000 1.077 50 L CA 2.046 56.736 54.840 -0.250 0.000 0.747 50 L CB -0.734 40.975 42.059 -0.584 0.000 0.896 50 L HN 0.375 nan 8.230 nan 0.000 0.432 51 N N -1.019 117.503 118.700 -0.297 0.000 2.223 51 N HA -0.135 4.605 4.740 0.001 0.000 0.185 51 N C 1.598 177.076 175.510 -0.054 0.000 1.016 51 N CA 0.931 53.873 53.050 -0.179 0.000 0.863 51 N CB 0.147 38.562 38.487 -0.121 0.000 0.983 51 N HN 0.046 nan 8.380 nan 0.000 0.429 52 V N -1.108 118.787 119.914 -0.031 0.000 2.521 52 V HA 0.068 4.189 4.120 0.001 0.000 0.239 52 V C -0.046 176.066 176.094 0.031 0.000 1.053 52 V CA 0.838 63.141 62.300 0.005 0.000 1.073 52 V CB 0.116 31.942 31.823 0.004 0.000 0.746 52 V HN 0.197 nan 8.190 nan 0.000 0.476 53 D N -0.445 119.980 120.400 0.041 0.000 2.586 53 D HA 0.242 4.883 4.640 0.001 0.000 0.254 53 D C -2.161 174.194 176.300 0.091 0.000 1.248 53 D CA -1.260 52.778 54.000 0.064 0.000 0.843 53 D CB 1.569 42.401 40.800 0.053 0.000 1.332 53 D HN 0.172 nan 8.370 nan 0.000 0.523 54 P HA 0.149 nan 4.420 nan 0.000 0.251 54 P C 0.480 177.859 177.300 0.132 0.000 1.223 54 P CA 0.141 63.367 63.100 0.210 0.000 0.796 54 P CB 0.775 32.747 31.700 0.454 0.000 1.068 55 D N -0.252 120.206 120.400 0.096 0.000 2.312 55 D HA -0.060 4.580 4.640 0.001 0.000 0.211 55 D C 1.404 177.741 176.300 0.062 0.000 0.964 55 D CA 0.820 54.858 54.000 0.063 0.000 0.877 55 D CB -0.313 40.519 40.800 0.054 0.000 0.924 55 D HN 0.076 nan 8.370 nan 0.000 0.515 56 N N -0.312 118.431 118.700 0.072 0.000 2.282 56 N HA 0.006 4.747 4.740 0.001 0.000 0.185 56 N C 0.042 175.593 175.510 0.069 0.000 1.099 56 N CA -0.008 53.088 53.050 0.076 0.000 0.878 56 N CB 1.211 39.746 38.487 0.082 0.000 0.993 56 N HN 0.073 nan 8.380 nan 0.000 0.481 57 V N 0.906 120.858 119.914 0.064 0.000 2.498 57 V HA 0.552 4.673 4.120 0.001 0.000 0.279 57 V C 0.795 176.898 176.094 0.014 0.000 1.048 57 V CA -0.043 62.283 62.300 0.044 0.000 0.967 57 V CB 1.240 33.104 31.823 0.068 0.000 0.988 57 V HN 0.163 nan 8.190 nan 0.000 0.473 58 A N 5.869 128.670 122.820 -0.031 0.000 2.167 58 A HA 0.552 4.873 4.320 0.001 0.000 0.208 58 A C 0.174 177.796 177.584 0.063 0.000 1.198 58 A CA 0.095 52.103 52.037 -0.048 0.000 0.863 58 A CB 0.177 19.040 19.000 -0.229 0.000 0.904 58 A HN 0.971 nan 8.150 nan 0.000 0.484 59 F N -2.008 117.853 119.950 -0.147 0.000 2.688 59 F HA 0.501 5.029 4.527 0.001 0.000 0.308 59 F C -1.210 174.546 175.800 -0.073 0.000 1.117 59 F CA -1.022 56.908 58.000 -0.117 0.000 0.976 59 F CB 1.410 40.305 39.000 -0.176 0.000 1.291 59 F HN 0.046 nan 8.300 nan 0.000 0.439 60 C N 4.829 123.870 119.300 -0.431 0.000 2.626 60 C HA 0.945 5.406 4.460 0.001 0.000 0.310 60 C C -1.675 173.165 174.990 -0.251 0.000 1.191 60 C CA -0.429 58.463 59.018 -0.209 0.000 1.517 60 C CB 1.121 28.761 27.740 -0.165 0.000 2.102 60 C HN 0.632 nan 8.230 nan 0.000 0.479 61 V N 6.695 126.580 119.914 -0.049 0.000 2.482 61 V HA 0.403 4.524 4.120 0.001 0.000 0.295 61 V C -0.351 175.703 176.094 -0.066 0.000 1.026 61 V CA -0.303 61.981 62.300 -0.026 0.000 0.856 61 V CB 1.478 33.351 31.823 0.083 0.000 1.001 61 V HN 0.788 nan 8.190 nan 0.000 0.424 62 L N 4.344 125.466 121.223 -0.169 0.000 2.292 62 L HA 0.835 5.176 4.340 0.001 0.000 0.284 62 L C 0.373 177.104 176.870 -0.231 0.000 1.065 62 L CA -0.233 54.414 54.840 -0.323 0.000 0.806 62 L CB 1.514 43.144 42.059 -0.716 0.000 1.175 62 L HN 0.736 nan 8.230 nan 0.000 0.431 63 A N 3.191 125.973 122.820 -0.064 0.000 2.356 63 A HA 0.936 5.256 4.320 0.001 0.000 0.310 63 A C -0.783 176.990 177.584 0.316 0.000 1.075 63 A CA -0.348 51.729 52.037 0.067 0.000 0.746 63 A CB 1.753 20.793 19.000 0.066 0.000 1.221 63 A HN 0.801 nan 8.150 nan 0.000 0.443 64 A N 1.215 124.180 122.820 0.242 0.000 2.589 64 A HA 0.853 5.174 4.320 0.001 0.000 0.296 64 A C -0.020 177.675 177.584 0.186 0.000 1.062 64 A CA 0.022 52.263 52.037 0.340 0.000 0.686 64 A CB 1.049 20.320 19.000 0.452 0.000 1.282 64 A HN 2.003 nan 8.150 nan 0.000 0.404 65 G N -0.901 108.001 108.800 0.170 0.000 2.552 65 G HA2 0.496 4.456 3.960 0.001 0.000 0.318 65 G HA3 0.496 4.456 3.960 0.001 0.000 0.318 65 G C 0.417 175.365 174.900 0.080 0.000 1.240 65 G CA 0.210 45.371 45.100 0.103 0.000 1.002 65 G HN 0.866 nan 8.290 nan 0.000 0.493 66 E N -0.734 119.499 120.200 0.056 0.000 2.153 66 E HA -0.132 4.218 4.350 0.001 0.000 0.194 66 E C 2.004 178.625 176.600 0.036 0.000 0.988 66 E CA 0.832 57.257 56.400 0.042 0.000 0.811 66 E CB 0.094 29.813 29.700 0.032 0.000 0.746 66 E HN 0.498 nan 8.360 nan 0.000 0.466 67 E N 0.835 121.058 120.200 0.039 0.000 2.147 67 E HA -0.208 4.142 4.350 0.001 0.000 0.199 67 E C 1.225 177.835 176.600 0.017 0.000 1.005 67 E CA 1.206 57.624 56.400 0.031 0.000 0.810 67 E CB -0.106 29.619 29.700 0.041 0.000 0.736 67 E HN 0.398 nan 8.360 nan 0.000 0.460 68 D N 0.010 120.422 120.400 0.020 0.000 2.340 68 D HA -0.018 4.623 4.640 0.001 0.000 0.220 68 D C 1.272 177.556 176.300 -0.026 0.000 1.039 68 D CA 0.155 54.136 54.000 -0.032 0.000 0.866 68 D CB 0.016 40.774 40.800 -0.069 0.000 0.913 68 D HN 0.334 nan 8.370 nan 0.000 0.523 69 E N 0.403 120.609 120.200 0.009 0.000 2.204 69 E HA -0.035 4.316 4.350 0.001 0.000 0.194 69 E C 1.792 178.391 176.600 -0.001 0.000 0.989 69 E CA 0.669 57.080 56.400 0.018 0.000 0.824 69 E CB 0.064 29.779 29.700 0.027 0.000 0.756 69 E HN 0.160 nan 8.360 nan 0.000 0.477 70 G N 0.637 109.431 108.800 -0.010 0.000 3.371 70 G HA2 -0.066 3.894 3.960 0.001 0.000 0.248 70 G HA3 -0.066 3.894 3.960 0.001 0.000 0.248 70 G C -0.160 174.722 174.900 -0.031 0.000 1.161 70 G CA -0.345 44.746 45.100 -0.015 0.000 0.796 70 G HN -0.026 nan 8.290 nan 0.000 0.539 71 D N 1.577 121.943 120.400 -0.057 0.000 2.494 71 D HA 0.141 4.782 4.640 0.001 0.000 0.217 71 D C 1.612 177.857 176.300 -0.092 0.000 1.153 71 D CA -0.674 53.276 54.000 -0.083 0.000 0.954 71 D CB 0.274 40.992 40.800 -0.137 0.000 1.034 71 D HN -0.041 nan 8.370 nan 0.000 0.518 72 I N 2.332 122.868 120.570 -0.057 0.000 2.315 72 I HA -0.191 3.979 4.170 0.001 0.000 0.248 72 I C 2.321 178.401 176.117 -0.063 0.000 1.117 72 I CA 0.608 61.877 61.300 -0.052 0.000 1.404 72 I CB -1.546 36.434 38.000 -0.033 0.000 1.071 72 I HN 0.338 nan 8.210 nan 0.000 0.419 73 A N 1.652 124.448 122.820 -0.040 0.000 1.865 73 A HA -0.207 4.113 4.320 0.001 0.000 0.217 73 A C 2.422 180.018 177.584 0.020 0.000 1.191 73 A CA 1.584 53.629 52.037 0.013 0.000 0.623 73 A CB -1.055 17.989 19.000 0.074 0.000 0.826 73 A HN 0.414 nan 8.150 nan 0.000 0.444 74 L N -0.830 120.314 121.223 -0.132 0.000 2.046 74 L HA -0.198 4.143 4.340 0.001 0.000 0.208 74 L C 2.505 179.077 176.870 -0.498 0.000 1.077 74 L CA 2.098 56.703 54.840 -0.393 0.000 0.747 74 L CB -0.745 40.956 42.059 -0.596 0.000 0.896 74 L HN 0.462 nan 8.230 nan 0.000 0.432 75 Q N -0.317 119.308 119.800 -0.292 0.000 2.083 75 Q HA -0.137 4.204 4.340 0.001 0.000 0.198 75 Q C 2.205 178.178 176.000 -0.044 0.000 0.969 75 Q CA 0.942 56.666 55.803 -0.131 0.000 0.838 75 Q CB -0.099 28.615 28.738 -0.040 0.000 0.900 75 Q HN 0.478 nan 8.270 nan 0.000 0.436 76 I N 0.545 121.057 120.570 -0.097 0.000 2.208 76 I HA -0.262 3.909 4.170 0.001 0.000 0.245 76 I C 2.006 178.025 176.117 -0.163 0.000 1.097 76 I CA 1.611 62.830 61.300 -0.135 0.000 1.363 76 I CB -1.196 36.681 38.000 -0.204 0.000 1.051 76 I HN 0.287 nan 8.210 nan 0.000 0.413 77 H N -0.774 118.249 119.070 -0.079 0.000 2.357 77 H HA -0.123 4.434 4.556 0.001 0.000 0.301 77 H C 2.036 177.405 175.328 0.069 0.000 1.082 77 H CA 1.382 57.393 56.048 -0.062 0.000 1.342 77 H CB -0.148 29.498 29.762 -0.195 0.000 1.389 77 H HN 0.089 nan 8.280 nan 0.000 0.511 78 F N 0.733 120.711 119.950 0.046 0.000 2.126 78 F HA -0.226 4.301 4.527 0.002 0.000 0.299 78 F C 2.528 178.336 175.800 0.014 0.000 1.096 78 F CA 1.444 59.454 58.000 0.015 0.000 1.255 78 F CB -1.167 37.831 39.000 -0.005 0.000 0.997 78 F HN 0.120 nan 8.300 nan 0.000 0.479 79 T N 0.784 115.459 114.554 0.202 0.000 2.708 79 T HA -0.167 4.184 4.350 0.001 0.000 0.266 79 T C 2.344 177.095 174.700 0.086 0.000 1.037 79 T CA 1.250 63.414 62.100 0.106 0.000 1.146 79 T CB -0.532 68.369 68.868 0.056 0.000 0.865 79 T HN 0.162 nan 8.240 nan 0.000 0.435 80 L N -0.014 121.252 121.223 0.072 0.000 2.093 80 L HA 0.016 4.357 4.340 0.001 0.000 0.208 80 L C 2.435 179.375 176.870 0.117 0.000 1.085 80 L CA 1.008 55.890 54.840 0.070 0.000 0.755 80 L CB -0.550 41.526 42.059 0.028 0.000 0.904 80 L HN 0.263 nan 8.230 nan 0.000 0.435 81 I N -0.285 120.363 120.570 0.131 0.000 2.142 81 I HA -0.342 3.829 4.170 0.001 0.000 0.240 81 I C 2.777 178.981 176.117 0.144 0.000 1.078 81 I CA 1.459 62.842 61.300 0.137 0.000 1.343 81 I CB -0.272 37.811 38.000 0.138 0.000 1.046 81 I HN 0.350 nan 8.210 nan 0.000 0.405 82 Q N 1.085 120.944 119.800 0.098 0.000 2.084 82 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 82 Q C 2.294 178.327 176.000 0.056 0.000 0.978 82 Q CA 2.039 57.873 55.803 0.052 0.000 0.844 82 Q CB -0.156 28.599 28.738 0.030 0.000 0.898 82 Q HN 0.535 nan 8.270 nan 0.000 0.426 83 A N 0.157 123.022 122.820 0.074 0.000 1.933 83 A HA -0.185 4.136 4.320 0.001 0.000 0.218 83 A C 1.832 179.454 177.584 0.063 0.000 1.175 83 A CA 1.290 53.358 52.037 0.051 0.000 0.628 83 A CB -0.909 18.125 19.000 0.056 0.000 0.814 83 A HN 0.626 nan 8.150 nan 0.000 0.444 84 F N 0.325 120.266 119.950 -0.015 0.000 2.084 84 F HA -0.204 4.324 4.527 0.002 0.000 0.296 84 F C 2.525 178.308 175.800 -0.028 0.000 1.111 84 F CA 1.649 59.639 58.000 -0.016 0.000 1.224 84 F CB -0.726 38.273 39.000 -0.001 0.000 0.991 84 F HN 0.297 nan 8.300 nan 0.000 0.471 85 C N -0.119 119.208 119.300 0.044 0.000 2.413 85 C HA -0.237 4.223 4.460 0.001 0.000 0.276 85 C C 3.102 178.001 174.990 -0.153 0.000 1.248 85 C CA 1.208 60.184 59.018 -0.071 0.000 1.742 85 C CB -1.753 25.978 27.740 -0.014 0.000 2.017 85 C HN 0.716 nan 8.230 nan 0.000 0.481 86 C N -0.178 119.054 119.300 -0.113 0.000 2.429 86 C HA -0.088 4.373 4.460 0.001 0.000 0.277 86 C C 2.711 177.595 174.990 -0.177 0.000 1.262 86 C CA 0.805 59.748 59.018 -0.127 0.000 1.733 86 C CB -1.224 26.453 27.740 -0.104 0.000 2.010 86 C HN 0.583 nan 8.230 nan 0.000 0.483 87 E N 1.150 121.226 120.200 -0.207 0.000 2.058 87 E HA -0.128 4.223 4.350 0.001 0.000 0.194 87 E C 1.321 177.754 176.600 -0.279 0.000 0.997 87 E CA 1.157 57.417 56.400 -0.234 0.000 0.801 87 E CB -0.510 29.041 29.700 -0.248 0.000 0.746 87 E HN 0.693 nan 8.360 nan 0.000 0.450 88 N N 1.067 119.525 118.700 -0.402 0.000 2.251 88 N HA -0.023 4.718 4.740 0.001 0.000 0.217 88 N C -0.659 174.716 175.510 -0.225 0.000 1.124 88 N CA 0.057 52.881 53.050 -0.377 0.000 0.843 88 N CB 0.687 38.773 38.487 -0.669 0.000 1.024 88 N HN 0.097 nan 8.380 nan 0.000 0.501 89 D N 0.861 121.156 120.400 -0.175 0.000 2.870 89 D HA -0.167 4.474 4.640 0.001 0.000 0.228 89 D C -0.455 175.795 176.300 -0.083 0.000 1.147 89 D CA 0.704 54.640 54.000 -0.107 0.000 0.757 89 D CB -1.163 39.589 40.800 -0.081 0.000 1.091 89 D HN 0.283 nan 8.370 nan 0.000 0.429 90 I N 1.612 122.120 120.570 -0.103 0.000 2.342 90 I HA 0.083 4.254 4.170 0.001 0.000 0.291 90 I C 0.769 176.809 176.117 -0.129 0.000 1.010 90 I CA -0.276 60.972 61.300 -0.087 0.000 1.308 90 I CB 0.797 38.758 38.000 -0.066 0.000 1.400 90 I HN -0.185 nan 8.210 nan 0.000 0.488 91 D N 6.565 126.877 120.400 -0.147 0.000 2.443 91 D HA 0.369 5.010 4.640 0.001 0.000 0.239 91 D C -0.252 175.700 176.300 -0.580 0.000 1.136 91 D CA 0.449 54.302 54.000 -0.245 0.000 0.879 91 D CB 1.092 41.835 40.800 -0.094 0.000 1.195 91 D HN 0.411 nan 8.370 nan 0.000 0.443 92 I N 0.732 121.026 120.570 -0.460 0.000 2.775 92 I HA 0.429 4.600 4.170 0.001 0.000 0.295 92 I C -1.751 174.208 176.117 -0.263 0.000 1.287 92 I CA -0.575 60.465 61.300 -0.434 0.000 1.029 92 I CB 1.876 39.740 38.000 -0.226 0.000 1.282 92 I HN 0.085 nan 8.210 nan 0.000 0.426 93 V N 6.422 126.199 119.914 -0.227 0.000 3.012 93 V HA 0.566 4.687 4.120 0.001 0.000 0.307 93 V C -0.861 175.186 176.094 -0.078 0.000 1.166 93 V CA -0.659 61.601 62.300 -0.067 0.000 0.974 93 V CB 2.705 34.559 31.823 0.053 0.000 1.040 93 V HN 0.685 nan 8.190 nan 0.000 0.428 94 R N 2.052 122.523 120.500 -0.049 0.000 2.393 94 R HA 0.801 5.141 4.340 0.001 0.000 0.310 94 R C -1.304 174.974 176.300 -0.037 0.000 0.968 94 R CA -0.566 55.483 56.100 -0.084 0.000 0.867 94 R CB 2.128 32.378 30.300 -0.083 0.000 1.124 94 R HN 0.437 nan 8.270 nan 0.000 0.450 95 V N 1.467 121.354 119.914 -0.044 0.000 2.604 95 V HA 0.389 4.510 4.120 0.001 0.000 0.305 95 V C 0.714 176.807 176.094 -0.001 0.000 1.043 95 V CA -0.273 62.019 62.300 -0.015 0.000 0.888 95 V CB 1.956 33.773 31.823 -0.011 0.000 0.995 95 V HN 1.062 nan 8.190 nan 0.000 0.429 96 G N 1.597 110.402 108.800 0.009 0.000 3.020 96 G HA2 0.075 4.036 3.960 0.001 0.000 0.217 96 G HA3 0.075 4.036 3.960 0.001 0.000 0.217 96 G C 0.170 175.088 174.900 0.031 0.000 1.144 96 G CA 0.093 45.208 45.100 0.024 0.000 0.760 96 G HN 0.591 nan 8.290 nan 0.000 0.548 97 D N 1.006 121.417 120.400 0.019 0.000 2.464 97 D HA 0.304 4.945 4.640 0.001 0.000 0.243 97 D C 1.309 177.614 176.300 0.009 0.000 1.104 97 D CA -0.392 53.617 54.000 0.014 0.000 0.883 97 D CB 1.842 42.642 40.800 0.001 0.000 1.050 97 D HN -0.087 nan 8.370 nan 0.000 0.524 98 V N 3.940 123.868 119.914 0.023 0.000 2.548 98 V HA -0.246 3.875 4.120 0.001 0.000 0.249 98 V C 2.540 178.622 176.094 -0.020 0.000 1.055 98 V CA 1.757 64.061 62.300 0.007 0.000 1.065 98 V CB -0.474 31.363 31.823 0.023 0.000 0.681 98 V HN 0.616 nan 8.190 nan 0.000 0.462 99 Q N 0.890 120.684 119.800 -0.011 0.000 2.083 99 Q HA -0.213 4.128 4.340 0.001 0.000 0.198 99 Q C 2.363 178.347 176.000 -0.027 0.000 0.969 99 Q CA 1.566 57.358 55.803 -0.019 0.000 0.838 99 Q CB -0.488 28.245 28.738 -0.009 0.000 0.900 99 Q HN 0.516 nan 8.270 nan 0.000 0.436 100 R N 0.637 121.121 120.500 -0.026 0.000 2.120 100 R HA -0.037 4.303 4.340 0.001 0.000 0.234 100 R C 2.354 178.615 176.300 -0.065 0.000 1.123 100 R CA 0.935 57.011 56.100 -0.040 0.000 0.975 100 R CB -0.202 30.078 30.300 -0.033 0.000 0.866 100 R HN 0.430 nan 8.270 nan 0.000 0.446 101 L N 0.077 121.267 121.223 -0.056 0.000 2.046 101 L HA -0.118 4.223 4.340 0.001 0.000 0.208 101 L C 2.252 179.081 176.870 -0.067 0.000 1.077 101 L CA 1.584 56.384 54.840 -0.067 0.000 0.747 101 L CB -0.449 41.584 42.059 -0.044 0.000 0.896 101 L HN 0.329 nan 8.230 nan 0.000 0.432 102 A N -0.339 122.448 122.820 -0.054 0.000 1.972 102 A HA -0.139 4.182 4.320 0.001 0.000 0.219 102 A C 2.395 179.951 177.584 -0.046 0.000 1.169 102 A CA 1.401 53.409 52.037 -0.048 0.000 0.635 102 A CB -0.633 18.341 19.000 -0.043 0.000 0.810 102 A HN 0.542 nan 8.150 nan 0.000 0.446 103 A N -0.238 122.551 122.820 -0.051 0.000 2.019 103 A HA -0.050 4.271 4.320 0.001 0.000 0.219 103 A C 1.957 179.503 177.584 -0.064 0.000 1.164 103 A CA 1.548 53.555 52.037 -0.049 0.000 0.644 103 A CB -0.520 18.451 19.000 -0.048 0.000 0.805 103 A HN 0.528 nan 8.150 nan 0.000 0.449 104 I N -1.991 118.519 120.570 -0.099 0.000 2.852 104 I HA 0.106 4.277 4.170 0.001 0.000 0.264 104 I C 0.453 176.538 176.117 -0.053 0.000 1.179 104 I CA 0.454 61.685 61.300 -0.114 0.000 1.480 104 I CB 0.605 38.476 38.000 -0.216 0.000 1.111 104 I HN 0.155 nan 8.210 nan 0.000 0.441 105 V N -0.183 119.705 119.914 -0.043 0.000 3.048 105 V HA 0.692 4.813 4.120 0.001 0.000 0.303 105 V C 0.147 176.227 176.094 -0.022 0.000 1.214 105 V CA -0.623 61.664 62.300 -0.022 0.000 0.984 105 V CB 1.609 33.422 31.823 -0.016 0.000 1.054 105 V HN 0.142 nan 8.190 nan 0.000 0.430 106 G N 3.050 111.843 108.800 -0.013 0.000 2.546 106 G HA2 0.624 4.585 3.960 0.001 0.000 0.239 106 G HA3 0.624 4.585 3.960 0.001 0.000 0.239 106 G C 0.691 175.581 174.900 -0.017 0.000 1.476 106 G CA -0.166 44.925 45.100 -0.014 0.000 1.064 106 G HN 2.481 nan 8.290 nan 0.000 0.561 107 A N -2.426 120.385 122.820 -0.014 0.000 2.971 107 A HA 0.381 4.702 4.320 0.001 0.000 0.280 107 A C 0.827 178.394 177.584 -0.029 0.000 1.430 107 A CA 1.471 53.500 52.037 -0.015 0.000 0.749 107 A CB -1.426 17.569 19.000 -0.009 0.000 1.038 107 A HN 2.502 nan 8.150 nan 0.000 0.510 118 H N -0.700 118.414 119.070 0.075 0.000 2.622 118 H HA 0.287 4.843 4.556 0.001 0.000 0.269 118 H C 0.195 175.666 175.328 0.238 0.000 0.977 118 H CA 0.188 56.354 56.048 0.197 0.000 1.179 118 H CB 1.219 31.097 29.762 0.192 0.000 1.458 118 H HN 0.360 nan 8.280 nan 0.000 0.531 119 C N 1.218 120.640 119.300 0.203 0.000 2.880 119 C HA 0.587 5.048 4.460 0.001 0.000 0.320 119 C C -1.220 173.808 174.990 0.064 0.000 1.176 119 C CA -0.599 58.498 59.018 0.132 0.000 1.390 119 C CB 0.452 28.279 27.740 0.146 0.000 1.846 119 C HN 0.222 nan 8.230 nan 0.000 0.478 120 I N 5.845 126.444 120.570 0.047 0.000 2.534 120 I HA 0.404 4.575 4.170 0.001 0.000 0.288 120 I C -0.815 175.333 176.117 0.052 0.000 1.077 120 I CA -0.433 60.895 61.300 0.047 0.000 1.051 120 I CB 1.647 39.678 38.000 0.052 0.000 1.234 120 I HN 0.460 nan 8.210 nan 0.000 0.425 121 L N 6.375 127.627 121.223 0.048 0.000 2.317 121 L HA 0.543 4.884 4.340 0.001 0.000 0.281 121 L C -0.769 176.129 176.870 0.047 0.000 1.024 121 L CA -0.834 54.034 54.840 0.047 0.000 0.810 121 L CB 1.918 44.001 42.059 0.041 0.000 1.240 121 L HN 0.389 nan 8.230 nan 0.000 0.427 122 I N 1.832 122.423 120.570 0.035 0.000 2.377 122 I HA 0.384 4.555 4.170 0.001 0.000 0.293 122 I C 0.264 176.341 176.117 -0.067 0.000 0.987 122 I CA 0.511 61.784 61.300 -0.045 0.000 1.185 122 I CB 1.775 39.662 38.000 -0.188 0.000 1.341 122 I HN 0.573 nan 8.210 nan 0.000 0.455 123 S N 4.176 119.873 115.700 -0.006 0.000 2.788 123 S HA 0.444 4.915 4.470 0.001 0.000 0.291 123 S C 0.035 174.729 174.600 0.156 0.000 1.061 123 S CA -0.814 57.418 58.200 0.053 0.000 0.923 123 S CB 0.612 63.868 63.200 0.093 0.000 1.339 123 S HN 0.725 nan 8.310 nan 0.000 0.591 131 K N 0.446 120.955 120.400 0.180 0.000 2.446 131 K HA 0.181 4.501 4.320 0.001 0.000 0.238 131 K C -0.275 176.414 176.600 0.148 0.000 1.193 131 K CA 0.210 56.575 56.287 0.131 0.000 0.782 131 K CB -0.566 31.969 32.500 0.058 0.000 1.506 131 K HN 0.453 nan 8.250 nan 0.000 0.417 132 D N 1.244 121.706 120.400 0.104 0.000 4.597 132 D HA -0.100 4.541 4.640 0.001 0.000 0.234 132 D C -2.026 174.319 176.300 0.075 0.000 1.052 132 D CA -0.005 54.057 54.000 0.103 0.000 1.265 132 D CB 0.215 41.145 40.800 0.217 0.000 0.738 132 D HN -0.031 nan 8.370 nan 0.000 0.372 133 P HA -0.260 nan 4.420 nan 0.000 0.220 133 P C 1.171 178.482 177.300 0.018 0.000 1.155 133 P CA 2.832 65.948 63.100 0.026 0.000 0.880 133 P CB 0.005 31.712 31.700 0.012 0.000 0.790 134 A N -0.605 122.223 122.820 0.013 0.000 1.877 134 A HA -0.169 4.152 4.320 0.001 0.000 0.216 134 A C 2.233 179.783 177.584 -0.057 0.000 1.186 134 A CA 1.404 53.426 52.037 -0.024 0.000 0.620 134 A CB -1.562 17.424 19.000 -0.024 0.000 0.822 134 A HN 0.156 nan 8.150 nan 0.000 0.443 135 L N -0.264 120.946 121.223 -0.021 0.000 2.072 135 L HA -0.132 4.209 4.340 0.001 0.000 0.205 135 L C 2.302 179.168 176.870 -0.007 0.000 1.079 135 L CA 2.227 57.026 54.840 -0.069 0.000 0.752 135 L CB -0.980 41.088 42.059 0.016 0.000 0.906 135 L HN 0.538 nan 8.230 nan 0.000 0.436 136 E N 0.023 120.247 120.200 0.041 0.000 2.070 136 E HA -0.326 4.025 4.350 0.001 0.000 0.197 136 E C 2.126 178.757 176.600 0.052 0.000 1.004 136 E CA 1.874 58.306 56.400 0.052 0.000 0.805 136 E CB -0.090 29.641 29.700 0.052 0.000 0.744 136 E HN 0.379 nan 8.360 nan 0.000 0.451 137 K N 0.805 121.227 120.400 0.037 0.000 2.057 137 K HA -0.134 4.187 4.320 0.001 0.000 0.207 137 K C 2.121 178.775 176.600 0.090 0.000 1.049 137 K CA 0.918 57.236 56.287 0.052 0.000 0.931 137 K CB -0.025 32.488 32.500 0.023 0.000 0.714 137 K HN 0.073 nan 8.250 nan 0.000 0.440 138 L N 0.309 121.556 121.223 0.041 0.000 2.093 138 L HA -0.137 4.203 4.340 0.001 0.000 0.208 138 L C 2.608 179.623 176.870 0.241 0.000 1.085 138 L CA 1.119 56.015 54.840 0.094 0.000 0.755 138 L CB -0.383 41.598 42.059 -0.131 0.000 0.904 138 L HN 0.297 nan 8.230 nan 0.000 0.435 139 S N 0.186 115.983 115.700 0.163 0.000 2.382 139 S HA -0.198 4.273 4.470 0.001 0.000 0.228 139 S C 1.919 176.610 174.600 0.152 0.000 1.027 139 S CA 1.309 59.613 58.200 0.173 0.000 0.991 139 S CB -0.166 63.102 63.200 0.115 0.000 0.823 139 S HN 0.303 nan 8.310 nan 0.000 0.469 140 L N 0.662 121.967 121.223 0.136 0.000 2.109 140 L HA 0.168 4.509 4.340 0.001 0.000 0.207 140 L C 1.893 178.839 176.870 0.127 0.000 1.086 140 L CA 1.766 56.670 54.840 0.108 0.000 0.760 140 L CB -1.128 40.985 42.059 0.090 0.000 0.910 140 L HN 0.459 nan 8.230 nan 0.000 0.437 141 F N -0.249 119.728 119.950 0.046 0.000 2.095 141 F HA -0.303 4.225 4.527 0.001 0.000 0.298 141 F C 2.464 178.293 175.800 0.049 0.000 1.104 141 F CA 2.137 60.163 58.000 0.044 0.000 1.232 141 F CB -0.712 38.320 39.000 0.053 0.000 0.987 141 F HN 0.181 nan 8.300 nan 0.000 0.475 142 C N 0.064 119.481 119.300 0.195 0.000 2.446 142 C HA -0.135 4.326 4.460 0.001 0.000 0.277 142 C C 2.659 177.644 174.990 -0.009 0.000 1.275 142 C CA 1.285 60.355 59.018 0.087 0.000 1.727 142 C CB -1.056 26.794 27.740 0.183 0.000 2.010 142 C HN 0.569 nan 8.230 nan 0.000 0.486 143 E N 1.449 121.661 120.200 0.020 0.000 2.077 143 E HA -0.176 4.175 4.350 0.001 0.000 0.193 143 E C 1.921 178.491 176.600 -0.049 0.000 0.989 143 E CA 1.495 57.900 56.400 0.008 0.000 0.800 143 E CB -0.317 29.400 29.700 0.027 0.000 0.746 143 E HN 0.617 nan 8.360 nan 0.000 0.452 144 E N -0.467 119.670 120.200 -0.105 0.000 2.153 144 E HA -0.135 4.216 4.350 0.001 0.000 0.194 144 E C 2.112 178.573 176.600 -0.232 0.000 0.988 144 E CA 1.137 57.442 56.400 -0.157 0.000 0.811 144 E CB -0.049 29.542 29.700 -0.182 0.000 0.746 144 E HN 0.133 nan 8.360 nan 0.000 0.466 145 S N 0.448 115.958 115.700 -0.318 0.000 2.368 145 S HA -0.104 4.367 4.470 0.001 0.000 0.224 145 S C 1.810 176.260 174.600 -0.251 0.000 1.029 145 S CA 0.798 58.806 58.200 -0.319 0.000 0.988 145 S CB -0.074 62.929 63.200 -0.327 0.000 0.838 145 S HN 0.221 nan 8.310 nan 0.000 0.462 146 R N 1.046 121.472 120.500 -0.123 0.000 2.091 146 R HA -0.023 4.318 4.340 0.001 0.000 0.238 146 R C 2.539 178.787 176.300 -0.086 0.000 1.136 146 R CA 1.371 57.459 56.100 -0.019 0.000 0.959 146 R CB -0.630 29.793 30.300 0.204 0.000 0.856 146 R HN 0.243 nan 8.270 nan 0.000 0.437 147 S N 0.512 116.170 115.700 -0.071 0.000 2.413 147 S HA -0.127 4.344 4.470 0.001 0.000 0.237 147 S C 1.683 176.213 174.600 -0.117 0.000 1.044 147 S CA 1.683 59.844 58.200 -0.065 0.000 1.024 147 S CB -0.089 63.070 63.200 -0.070 0.000 0.829 147 S HN 0.376 nan 8.310 nan 0.000 0.475 148 V N -1.320 118.471 119.914 -0.205 0.000 3.121 148 V HA 0.452 4.572 4.120 0.001 0.000 0.344 148 V C 0.051 175.911 176.094 -0.389 0.000 1.390 148 V CA -0.219 61.944 62.300 -0.228 0.000 1.177 148 V CB -1.413 30.296 31.823 -0.190 0.000 1.163 148 V HN 0.540 nan 8.190 nan 0.000 0.484 149 N N 0.205 118.522 118.700 -0.638 0.000 2.782 149 N HA -0.199 4.542 4.740 0.001 0.000 0.251 149 N C -0.167 174.386 175.510 -1.595 0.000 1.101 149 N CA 0.967 53.203 53.050 -1.357 0.000 0.764 149 N CB -0.960 37.144 38.487 -0.639 0.000 1.122 149 N HN 0.703 nan 8.380 nan 0.000 0.561 150 D N -0.157 119.648 120.400 -0.992 0.000 2.499 150 D HA 0.171 4.811 4.640 0.001 0.000 0.225 150 D C 0.539 176.567 176.300 -0.453 0.000 1.124 150 D CA -0.535 53.077 54.000 -0.645 0.000 0.938 150 D CB -0.087 40.503 40.800 -0.350 0.000 1.014 150 D HN 0.314 nan 8.370 nan 0.000 0.517 151 W N 2.418 123.690 121.300 -0.047 0.000 2.436 151 W HA -0.005 4.655 4.660 0.001 0.000 0.284 151 W C 1.210 177.698 176.519 -0.052 0.000 1.225 151 W CA -0.063 57.252 57.345 -0.050 0.000 1.271 151 W CB 0.254 29.688 29.460 -0.044 0.000 1.114 151 W HN 0.238 nan 8.180 nan 0.000 0.559 152 V N 2.520 122.512 119.914 0.130 0.000 2.385 152 V HA 0.436 4.557 4.120 0.001 0.000 0.277 152 V C -2.452 173.652 176.094 0.017 0.000 1.012 152 V CA -2.718 59.614 62.300 0.053 0.000 0.832 152 V CB 1.010 32.852 31.823 0.032 0.000 1.028 152 V HN -0.289 nan 8.190 nan 0.000 0.436 153 P HA 0.361 nan 4.420 nan 0.000 0.281 153 P C -0.326 177.035 177.300 0.101 0.000 1.264 153 P CA -0.110 63.024 63.100 0.057 0.000 0.824 153 P CB 1.818 33.568 31.700 0.083 0.000 1.092 154 S N 0.897 116.654 115.700 0.094 0.000 2.586 154 S HA 0.507 4.978 4.470 0.001 0.000 0.274 154 S C -0.188 174.483 174.600 0.119 0.000 1.281 154 S CA -0.706 57.538 58.200 0.075 0.000 1.035 154 S CB -0.347 62.878 63.200 0.042 0.000 0.962 154 S HN 0.273 nan 8.310 nan 0.000 0.512 155 I N 2.932 123.531 120.570 0.047 0.000 2.509 155 I HA 0.248 4.419 4.170 0.001 0.000 0.293 155 I C -0.260 175.844 176.117 -0.021 0.000 1.020 155 I CA -0.635 60.652 61.300 -0.022 0.000 1.088 155 I CB 2.386 40.323 38.000 -0.105 0.000 1.267 155 I HN 0.543 nan 8.210 nan 0.000 0.430 156 T N 7.037 121.575 114.554 -0.025 0.000 2.727 156 T HA 0.430 4.781 4.350 0.001 0.000 0.298 156 T C 0.139 174.822 174.700 -0.028 0.000 0.942 156 T CA -0.383 61.708 62.100 -0.016 0.000 0.997 156 T CB 0.228 69.096 68.868 -0.001 0.000 0.917 156 T HN 0.249 nan 8.240 nan 0.000 0.487 157 L N 6.453 127.660 121.223 -0.026 0.000 2.461 157 L HA 0.201 4.542 4.340 0.001 0.000 0.272 157 L C -0.692 176.176 176.870 -0.003 0.000 1.197 157 L CA -1.442 53.383 54.840 -0.025 0.000 0.836 157 L CB 0.526 42.556 42.059 -0.049 0.000 1.105 157 L HN 0.453 nan 8.230 nan 0.000 0.477 158 P HA 0.046 nan 4.420 nan 0.000 0.213 158 P C -0.272 177.052 177.300 0.039 0.000 1.176 158 P CA 0.631 63.755 63.100 0.041 0.000 0.894 158 P CB 0.543 32.287 31.700 0.072 0.000 0.771 159 E N 0.000 120.240 120.200 0.066 0.000 2.725 159 E HA 0.000 4.351 4.350 0.001 0.000 0.291 159 E CA 0.000 56.436 56.400 0.059 0.000 0.976 159 E CB 0.000 29.723 29.700 0.039 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440