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 3hm2_1_G DATA FIRST_RESID 3 DATA SEQUENCE GQLTKQHVRA LAISALAPKX XETLWDIGGG SGSIAIEWLR STPQTTAVCF DATA SEQUENCE EISEERRERI LSNAINLGVS DRIAVQQGAP RAFDDVPDNP DVIFIGGGLT DATA SEQUENCE APGVFAAAWK RLPVGGRLVA NAVTVESEQX LWALRKQFGG TISSFAISHE DATA SEQUENCE HTVGSFITXK PALPVHQWTV VKA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.848 174.900 -0.086 0.000 0.946 3 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 4 Q N 0.233 119.980 119.800 -0.088 0.000 2.378 4 Q HA 0.405 4.745 4.340 0.000 0.000 0.216 4 Q C 2.306 178.236 176.000 -0.117 0.000 0.892 4 Q CA 0.103 55.861 55.803 -0.076 0.000 0.931 4 Q CB 0.242 28.950 28.738 -0.049 0.000 1.086 4 Q HN 0.504 nan 8.270 nan 0.000 0.528 5 L N 0.315 121.434 121.223 -0.172 0.000 2.079 5 L HA -0.212 4.128 4.340 0.000 0.000 0.210 5 L C 2.541 179.239 176.870 -0.287 0.000 1.081 5 L CA 1.721 56.416 54.840 -0.242 0.000 0.752 5 L CB -1.284 40.613 42.059 -0.270 0.000 0.896 5 L HN 0.347 nan 8.230 nan 0.000 0.433 6 T N -2.044 112.366 114.554 -0.240 0.000 2.708 6 T HA -0.214 4.136 4.350 0.000 0.000 0.266 6 T C 1.835 176.542 174.700 0.011 0.000 1.037 6 T CA 1.274 63.353 62.100 -0.035 0.000 1.146 6 T CB -0.353 68.493 68.868 -0.037 0.000 0.865 6 T HN 0.272 nan 8.240 nan 0.000 0.435 7 K N 1.049 121.433 120.400 -0.027 0.000 2.209 7 K HA -0.097 4.223 4.320 0.000 0.000 0.204 7 K C 2.691 179.283 176.600 -0.014 0.000 1.048 7 K CA 1.248 57.534 56.287 -0.002 0.000 0.940 7 K CB -0.211 32.287 32.500 -0.003 0.000 0.729 7 K HN 0.543 nan 8.250 nan 0.000 0.451 8 Q N 0.649 120.412 119.800 -0.060 0.000 2.046 8 Q HA -0.195 4.145 4.340 0.000 0.000 0.200 8 Q C 1.714 177.702 176.000 -0.020 0.000 0.975 8 Q CA 1.561 57.322 55.803 -0.070 0.000 0.836 8 Q CB -0.070 28.590 28.738 -0.131 0.000 0.896 8 Q HN 0.556 nan 8.270 nan 0.000 0.428 9 H N -0.731 118.344 119.070 0.008 0.000 2.265 9 H HA -0.156 4.400 4.556 0.000 0.000 0.295 9 H C 2.233 177.510 175.328 -0.085 0.000 1.084 9 H CA 1.767 57.809 56.048 -0.010 0.000 1.261 9 H CB 0.136 29.933 29.762 0.058 0.000 1.360 9 H HN 0.106 nan 8.280 nan 0.000 0.487 10 V N 0.611 120.569 119.914 0.073 0.000 2.407 10 V HA -0.260 3.860 4.120 0.000 0.000 0.248 10 V C 2.324 178.367 176.094 -0.086 0.000 1.055 10 V CA 2.005 64.277 62.300 -0.047 0.000 1.049 10 V CB -0.486 31.353 31.823 0.027 0.000 0.662 10 V HN 0.350 nan 8.190 nan 0.000 0.455 11 R N 0.236 120.708 120.500 -0.046 0.000 2.148 11 R HA -0.085 4.255 4.340 0.000 0.000 0.227 11 R C 2.202 178.444 176.300 -0.097 0.000 1.103 11 R CA 1.336 57.390 56.100 -0.077 0.000 0.983 11 R CB -0.313 29.966 30.300 -0.034 0.000 0.874 11 R HN 0.496 nan 8.270 nan 0.000 0.451 12 A N 0.783 123.563 122.820 -0.067 0.000 1.897 12 A HA -0.054 4.266 4.320 0.000 0.000 0.215 12 A C 2.057 179.570 177.584 -0.119 0.000 1.181 12 A CA 0.899 52.900 52.037 -0.061 0.000 0.620 12 A CB -0.378 18.619 19.000 -0.006 0.000 0.821 12 A HN 0.323 nan 8.150 nan 0.000 0.443 13 L N -0.762 120.334 121.223 -0.210 0.000 2.275 13 L HA -0.107 4.233 4.340 0.000 0.000 0.215 13 L C 2.888 179.611 176.870 -0.244 0.000 1.119 13 L CA 0.721 55.359 54.840 -0.336 0.000 0.790 13 L CB -0.513 41.049 42.059 -0.827 0.000 0.919 13 L HN 0.443 nan 8.230 nan 0.000 0.443 14 A N 0.839 123.507 122.820 -0.254 0.000 1.831 14 A HA -0.067 4.253 4.320 0.000 0.000 0.213 14 A C 2.090 179.540 177.584 -0.224 0.000 1.223 14 A CA 0.992 52.827 52.037 -0.338 0.000 0.604 14 A CB -0.663 17.899 19.000 -0.730 0.000 0.878 14 A HN 0.266 nan 8.150 nan 0.000 0.450 15 I N 0.693 121.163 120.570 -0.166 0.000 2.800 15 I HA -0.201 3.969 4.170 0.000 0.000 0.266 15 I C 2.576 178.706 176.117 0.021 0.000 1.249 15 I CA 1.342 62.645 61.300 0.007 0.000 1.458 15 I CB -0.270 37.764 38.000 0.058 0.000 1.093 15 I HN 0.464 nan 8.210 nan 0.000 0.466 16 S N 1.074 116.757 115.700 -0.028 0.000 2.388 16 S HA -0.009 4.462 4.470 0.000 0.000 0.223 16 S C 2.221 176.831 174.600 0.017 0.000 1.034 16 S CA 0.916 59.111 58.200 -0.009 0.000 0.963 16 S CB -0.020 63.164 63.200 -0.026 0.000 0.827 16 S HN 0.445 nan 8.310 nan 0.000 0.481 17 A N 0.861 123.690 122.820 0.014 0.000 2.067 17 A HA 0.210 4.530 4.320 0.000 0.000 0.219 17 A C 2.042 179.659 177.584 0.056 0.000 1.158 17 A CA 0.976 53.040 52.037 0.046 0.000 0.661 17 A CB -0.513 18.527 19.000 0.068 0.000 0.801 17 A HN 0.579 nan 8.150 nan 0.000 0.452 18 L N -1.640 119.630 121.223 0.078 0.000 2.307 18 L HA 0.232 4.572 4.340 0.000 0.000 0.211 18 L C 1.542 178.543 176.870 0.218 0.000 1.099 18 L CA 0.517 55.467 54.840 0.183 0.000 0.816 18 L CB -0.261 41.964 42.059 0.277 0.000 0.952 18 L HN 0.421 nan 8.230 nan 0.000 0.455 19 A N 0.342 123.230 122.820 0.112 0.000 2.312 19 A HA -0.153 4.167 4.320 0.000 0.000 0.286 19 A C -2.066 175.505 177.584 -0.022 0.000 1.425 19 A CA -0.427 51.628 52.037 0.031 0.000 0.748 19 A CB -2.034 16.980 19.000 0.023 0.000 1.126 19 A HN 0.162 nan 8.150 nan 0.000 0.368 20 P HA 0.177 nan 4.420 nan 0.000 0.261 20 P C 0.495 177.573 177.300 -0.370 0.000 1.203 20 P CA 0.468 63.234 63.100 -0.557 0.000 0.767 20 P CB 0.499 31.444 31.700 -1.257 0.000 0.785 25 T N 4.018 118.698 114.554 0.209 0.000 2.817 25 T HA 0.306 4.656 4.350 0.000 0.000 0.295 25 T C -0.143 174.647 174.700 0.149 0.000 0.958 25 T CA 0.173 62.395 62.100 0.203 0.000 1.157 25 T CB 0.064 69.004 68.868 0.119 0.000 0.898 25 T HN 0.375 nan 8.240 nan 0.000 0.536 26 L N 3.575 124.872 121.223 0.124 0.000 2.341 26 L HA 0.805 5.145 4.340 0.000 0.000 0.267 26 L C -1.812 175.160 176.870 0.169 0.000 1.009 26 L CA -0.750 54.003 54.840 -0.145 0.000 0.819 26 L CB 1.483 42.992 42.059 -0.917 0.000 1.323 26 L HN 0.532 nan 8.230 nan 0.000 0.425 27 W N 2.290 123.506 121.300 -0.140 0.000 2.529 27 W HA 0.391 5.051 4.660 0.000 0.000 0.321 27 W C -0.631 175.921 176.519 0.054 0.000 1.047 27 W CA -0.787 56.582 57.345 0.040 0.000 1.216 27 W CB 1.306 30.866 29.460 0.167 0.000 1.357 27 W HN 0.427 nan 8.180 nan 0.000 0.489 28 D N 3.616 124.171 120.400 0.258 0.000 2.359 28 D HA 0.351 4.992 4.640 0.000 0.000 0.230 28 D C -0.833 175.685 176.300 0.363 0.000 1.118 28 D CA -0.218 53.922 54.000 0.233 0.000 0.844 28 D CB 0.541 41.408 40.800 0.111 0.000 1.059 28 D HN 0.229 nan 8.370 nan 0.000 0.493 29 I N 3.425 124.193 120.570 0.330 0.000 2.355 29 I HA 0.481 4.651 4.170 0.000 0.000 0.288 29 I C 1.086 177.293 176.117 0.151 0.000 0.999 29 I CA -0.120 61.376 61.300 0.327 0.000 1.163 29 I CB 1.427 39.610 38.000 0.304 0.000 1.316 29 I HN 0.574 nan 8.210 nan 0.000 0.454 30 G N 4.222 113.107 108.800 0.142 0.000 2.508 30 G HA2 -0.094 3.866 3.960 0.000 0.000 0.220 30 G HA3 -0.094 3.866 3.960 0.000 0.000 0.220 30 G C 0.258 175.193 174.900 0.058 0.000 1.287 30 G CA -0.590 44.555 45.100 0.074 0.000 0.916 30 G HN 1.028 nan 8.290 nan 0.000 0.574 31 G N -0.054 108.767 108.800 0.036 0.000 2.168 31 G HA2 0.457 4.417 3.960 0.000 0.000 0.240 31 G HA3 0.457 4.417 3.960 0.000 0.000 0.240 31 G C 1.828 176.769 174.900 0.068 0.000 1.080 31 G CA 1.918 47.045 45.100 0.046 0.000 0.877 31 G HN 2.662 nan 8.290 nan 0.000 0.446 32 G N 1.221 110.056 108.800 0.060 0.000 2.225 32 G HA2 -0.118 3.842 3.960 0.000 0.000 0.267 32 G HA3 -0.118 3.842 3.960 0.000 0.000 0.267 32 G C 0.645 175.587 174.900 0.071 0.000 1.024 32 G CA 0.689 45.827 45.100 0.063 0.000 0.784 32 G HN 2.000 nan 8.290 nan 0.000 0.507 33 S N -0.661 115.078 115.700 0.066 0.000 2.481 33 S HA 0.564 5.034 4.470 0.000 0.000 0.282 33 S C 1.411 176.034 174.600 0.038 0.000 1.243 33 S CA 0.573 58.816 58.200 0.071 0.000 1.078 33 S CB 1.660 64.904 63.200 0.073 0.000 0.916 33 S HN 2.054 nan 8.310 nan 0.000 0.495 34 G N 2.066 110.892 108.800 0.043 0.000 3.709 34 G HA2 -0.234 3.726 3.960 0.000 0.000 0.196 34 G HA3 -0.234 3.726 3.960 0.000 0.000 0.196 34 G C 1.091 176.014 174.900 0.039 0.000 1.177 34 G CA 0.230 45.344 45.100 0.024 0.000 0.906 34 G HN 0.694 nan 8.290 nan 0.000 0.416 35 S N 0.446 116.179 115.700 0.054 0.000 2.348 35 S HA 0.006 4.476 4.470 0.000 0.000 0.221 35 S C 2.365 176.993 174.600 0.047 0.000 1.033 35 S CA 1.985 60.214 58.200 0.048 0.000 1.010 35 S CB -0.265 62.967 63.200 0.054 0.000 0.891 35 S HN 0.419 nan 8.310 nan 0.000 0.442 36 I N 1.717 122.321 120.570 0.057 0.000 2.928 36 I HA 0.115 4.285 4.170 0.000 0.000 0.266 36 I C 2.356 178.499 176.117 0.042 0.000 1.234 36 I CA 0.825 62.136 61.300 0.017 0.000 1.483 36 I CB -0.440 37.514 38.000 -0.075 0.000 1.097 36 I HN 0.301 nan 8.210 nan 0.000 0.455 37 A N 0.948 123.792 122.820 0.041 0.000 1.854 37 A HA -0.045 4.275 4.320 0.000 0.000 0.214 37 A C 2.282 179.940 177.584 0.123 0.000 1.192 37 A CA 1.275 53.334 52.037 0.037 0.000 0.611 37 A CB -0.798 18.205 19.000 0.006 0.000 0.832 37 A HN 0.332 nan 8.150 nan 0.000 0.442 38 I N -0.476 120.143 120.570 0.081 0.000 2.454 38 I HA -0.204 3.966 4.170 0.000 0.000 0.254 38 I C 2.396 178.568 176.117 0.091 0.000 1.156 38 I CA 1.601 62.946 61.300 0.075 0.000 1.433 38 I CB -0.099 37.926 38.000 0.043 0.000 1.082 38 I HN 0.326 nan 8.210 nan 0.000 0.432 39 E N 0.339 120.599 120.200 0.101 0.000 2.230 39 E HA -0.187 4.163 4.350 0.000 0.000 0.192 39 E C 1.761 178.450 176.600 0.148 0.000 0.987 39 E CA 0.722 57.176 56.400 0.090 0.000 0.841 39 E CB -0.188 29.545 29.700 0.056 0.000 0.783 39 E HN 0.572 nan 8.360 nan 0.000 0.481 40 W N 0.368 121.652 121.300 -0.027 0.000 2.737 40 W HA 0.081 4.741 4.660 0.000 0.000 0.262 40 W C 0.802 177.313 176.519 -0.014 0.000 1.282 40 W CA 0.300 57.629 57.345 -0.026 0.000 1.386 40 W CB -0.355 29.091 29.460 -0.023 0.000 1.099 40 W HN 0.056 nan 8.180 nan 0.000 0.621 41 L N 0.985 122.376 121.223 0.279 0.000 2.095 41 L HA -0.047 4.293 4.340 0.000 0.000 0.204 41 L C 2.931 179.816 176.870 0.025 0.000 1.080 41 L CA 1.245 56.166 54.840 0.136 0.000 0.759 41 L CB -0.846 41.310 42.059 0.162 0.000 0.914 41 L HN -0.167 nan 8.230 nan 0.000 0.439 42 R N 0.119 120.643 120.500 0.039 0.000 2.152 42 R HA -0.166 4.174 4.340 0.000 0.000 0.232 42 R C 2.459 178.744 176.300 -0.026 0.000 1.117 42 R CA 1.611 57.715 56.100 0.007 0.000 0.981 42 R CB -0.060 30.250 30.300 0.017 0.000 0.870 42 R HN 0.414 nan 8.270 nan 0.000 0.451 43 S N -0.192 115.481 115.700 -0.045 0.000 2.329 43 S HA -0.064 4.406 4.470 0.000 0.000 0.215 43 S C 0.927 175.446 174.600 -0.135 0.000 1.031 43 S CA 1.028 59.176 58.200 -0.087 0.000 0.985 43 S CB -0.516 62.623 63.200 -0.102 0.000 0.917 43 S HN 0.415 nan 8.310 nan 0.000 0.441 44 T N 2.025 116.446 114.554 -0.222 0.000 2.847 44 T HA 0.630 4.980 4.350 0.000 0.000 0.279 44 T C -2.930 171.679 174.700 -0.153 0.000 0.984 44 T CA -1.722 60.239 62.100 -0.232 0.000 0.988 44 T CB 0.750 69.391 68.868 -0.379 0.000 1.040 44 T HN 0.269 nan 8.240 nan 0.000 0.528 45 P HA 0.366 nan 4.420 nan 0.000 0.292 45 P C -0.533 176.722 177.300 -0.075 0.000 1.287 45 P CA -0.478 62.574 63.100 -0.081 0.000 0.800 45 P CB 0.437 32.096 31.700 -0.069 0.000 0.945 46 Q N -0.917 118.856 119.800 -0.045 0.000 2.468 46 Q HA -0.181 4.159 4.340 0.000 0.000 0.256 46 Q C -0.031 175.956 176.000 -0.021 0.000 0.984 46 Q CA 1.025 56.813 55.803 -0.024 0.000 1.110 46 Q CB -2.912 25.811 28.738 -0.025 0.000 1.527 46 Q HN 0.653 nan 8.270 nan 0.000 0.535 47 T N -1.216 113.312 114.554 -0.044 0.000 2.813 47 T HA 0.421 4.771 4.350 0.000 0.000 0.297 47 T C 0.614 175.384 174.700 0.117 0.000 1.036 47 T CA 0.000 62.097 62.100 -0.005 0.000 1.044 47 T CB 1.633 70.393 68.868 -0.181 0.000 0.993 47 T HN 0.375 nan 8.240 nan 0.000 0.535 48 T N -2.216 112.473 114.554 0.224 0.000 2.861 48 T HA 0.719 5.069 4.350 0.000 0.000 0.287 48 T C -0.823 174.045 174.700 0.279 0.000 1.003 48 T CA -0.819 61.404 62.100 0.206 0.000 0.977 48 T CB 1.480 70.442 68.868 0.158 0.000 0.996 48 T HN 1.169 nan 8.240 nan 0.000 0.448 49 A N 2.435 125.362 122.820 0.178 0.000 2.486 49 A HA 0.762 5.082 4.320 0.000 0.000 0.300 49 A C -1.139 176.454 177.584 0.016 0.000 1.048 49 A CA -0.813 51.292 52.037 0.113 0.000 0.696 49 A CB 1.968 21.021 19.000 0.088 0.000 1.278 49 A HN 1.018 nan 8.150 nan 0.000 0.405 50 V N 1.041 120.930 119.914 -0.042 0.000 2.443 50 V HA 0.369 4.489 4.120 0.000 0.000 0.293 50 V C -0.286 175.417 176.094 -0.652 0.000 1.021 50 V CA -0.648 61.432 62.300 -0.366 0.000 0.848 50 V CB 1.040 32.544 31.823 -0.532 0.000 0.998 50 V HN 1.010 nan 8.190 nan 0.000 0.424 51 C N 5.016 123.914 119.300 -0.670 0.000 2.370 51 C HA 0.687 5.147 4.460 0.000 0.000 0.354 51 C C -0.187 174.229 174.990 -0.956 0.000 1.218 51 C CA -0.442 58.216 59.018 -0.600 0.000 2.154 51 C CB 0.507 28.095 27.740 -0.255 0.000 2.391 51 C HN 0.752 nan 8.230 nan 0.000 0.540 52 F N 2.070 121.985 119.950 -0.059 0.000 2.451 52 F HA 0.358 4.885 4.527 0.000 0.000 0.367 52 F C 0.209 175.979 175.800 -0.050 0.000 1.100 52 F CA -0.388 57.567 58.000 -0.074 0.000 1.171 52 F CB 0.395 39.357 39.000 -0.064 0.000 1.405 52 F HN 0.430 nan 8.300 nan 0.000 0.482 53 E N 2.442 122.663 120.200 0.034 0.000 2.174 53 E HA 0.396 4.746 4.350 0.000 0.000 0.282 53 E C 0.829 177.438 176.600 0.014 0.000 0.992 53 E CA -0.229 56.184 56.400 0.021 0.000 0.803 53 E CB 0.856 30.549 29.700 -0.011 0.000 1.090 53 E HN 0.588 nan 8.360 nan 0.000 0.396 54 I N 1.690 122.269 120.570 0.014 0.000 2.099 54 I HA -0.203 3.967 4.170 0.000 0.000 0.239 54 I C 1.309 177.423 176.117 -0.006 0.000 1.066 54 I CA 0.994 62.294 61.300 -0.000 0.000 1.324 54 I CB -0.563 37.437 38.000 -0.000 0.000 1.037 54 I HN 0.430 nan 8.210 nan 0.000 0.401 55 S N 0.410 116.107 115.700 -0.004 0.000 2.585 55 S HA 0.150 4.620 4.470 0.000 0.000 0.277 55 S C 0.880 175.474 174.600 -0.010 0.000 1.241 55 S CA -0.645 57.551 58.200 -0.007 0.000 1.041 55 S CB 2.088 65.286 63.200 -0.003 0.000 0.987 55 S HN 0.282 nan 8.310 nan 0.000 0.512 56 E N 1.213 121.406 120.200 -0.011 0.000 2.031 56 E HA -0.212 4.138 4.350 0.000 0.000 0.193 56 E C 1.677 178.270 176.600 -0.012 0.000 0.994 56 E CA 1.603 57.996 56.400 -0.013 0.000 0.800 56 E CB -0.211 29.483 29.700 -0.011 0.000 0.752 56 E HN 0.901 nan 8.360 nan 0.000 0.447 57 E N 0.664 120.859 120.200 -0.008 0.000 2.097 57 E HA -0.207 4.143 4.350 0.000 0.000 0.196 57 E C 2.071 178.667 176.600 -0.007 0.000 1.000 57 E CA 1.413 57.809 56.400 -0.007 0.000 0.804 57 E CB 0.018 29.716 29.700 -0.004 0.000 0.740 57 E HN 0.122 nan 8.360 nan 0.000 0.454 58 R N -0.241 120.255 120.500 -0.006 0.000 2.080 58 R HA -0.080 4.260 4.340 0.000 0.000 0.236 58 R C 2.600 178.894 176.300 -0.011 0.000 1.137 58 R CA 1.733 57.830 56.100 -0.005 0.000 0.943 58 R CB -0.342 29.958 30.300 -0.001 0.000 0.846 58 R HN 0.173 nan 8.270 nan 0.000 0.431 59 R N 0.815 121.305 120.500 -0.017 0.000 2.083 59 R HA -0.164 4.176 4.340 0.000 0.000 0.237 59 R C 2.207 178.492 176.300 -0.025 0.000 1.137 59 R CA 1.704 57.787 56.100 -0.028 0.000 0.951 59 R CB -0.284 29.995 30.300 -0.035 0.000 0.851 59 R HN 0.437 nan 8.270 nan 0.000 0.434 60 E N 0.188 120.377 120.200 -0.019 0.000 2.118 60 E HA -0.207 4.144 4.350 0.000 0.000 0.195 60 E C 2.123 178.715 176.600 -0.013 0.000 0.992 60 E CA 1.046 57.436 56.400 -0.016 0.000 0.804 60 E CB -0.102 29.591 29.700 -0.012 0.000 0.741 60 E HN 0.337 nan 8.360 nan 0.000 0.458 61 R N 0.403 120.897 120.500 -0.011 0.000 2.090 61 R HA -0.029 4.311 4.340 0.000 0.000 0.228 61 R C 2.513 178.809 176.300 -0.008 0.000 1.110 61 R CA 0.813 56.909 56.100 -0.007 0.000 0.973 61 R CB -0.376 29.922 30.300 -0.003 0.000 0.869 61 R HN 0.202 nan 8.270 nan 0.000 0.440 62 I N 1.123 121.686 120.570 -0.011 0.000 2.185 62 I HA -0.335 3.835 4.170 0.000 0.000 0.246 62 I C 2.407 178.515 176.117 -0.014 0.000 1.088 62 I CA 1.161 62.453 61.300 -0.013 0.000 1.347 62 I CB -0.422 37.562 38.000 -0.027 0.000 1.041 62 I HN 0.112 nan 8.210 nan 0.000 0.415 63 L N 0.030 121.242 121.223 -0.018 0.000 2.056 63 L HA -0.165 4.175 4.340 0.000 0.000 0.207 63 L C 2.588 179.452 176.870 -0.010 0.000 1.078 63 L CA 1.859 56.689 54.840 -0.017 0.000 0.749 63 L CB -0.693 41.354 42.059 -0.020 0.000 0.901 63 L HN 0.135 nan 8.230 nan 0.000 0.433 64 S N -0.725 114.970 115.700 -0.008 0.000 2.371 64 S HA -0.183 4.287 4.470 0.000 0.000 0.224 64 S C 1.847 176.446 174.600 -0.003 0.000 1.029 64 S CA 1.330 59.527 58.200 -0.005 0.000 0.978 64 S CB -0.396 62.801 63.200 -0.005 0.000 0.833 64 S HN 0.620 nan 8.310 nan 0.000 0.466 65 N N 0.784 119.483 118.700 -0.002 0.000 2.133 65 N HA -0.154 4.586 4.740 0.000 0.000 0.193 65 N C 1.405 176.917 175.510 0.003 0.000 1.012 65 N CA 1.824 54.874 53.050 0.001 0.000 0.871 65 N CB -0.214 38.274 38.487 0.003 0.000 1.011 65 N HN 0.472 nan 8.380 nan 0.000 0.435 66 A N -0.530 122.291 122.820 0.002 0.000 1.944 66 A HA 0.223 4.543 4.320 0.000 0.000 0.207 66 A C 2.114 179.700 177.584 0.003 0.000 1.265 66 A CA -0.032 52.008 52.037 0.005 0.000 0.712 66 A CB -0.314 18.689 19.000 0.005 0.000 0.915 66 A HN 0.199 nan 8.150 nan 0.000 0.470 67 I N 0.992 121.562 120.570 -0.000 0.000 2.113 67 I HA -0.351 3.819 4.170 0.000 0.000 0.242 67 I C 1.726 177.843 176.117 -0.000 0.000 1.064 67 I CA 1.629 62.928 61.300 -0.001 0.000 1.320 67 I CB -0.386 37.612 38.000 -0.004 0.000 1.028 67 I HN 0.322 nan 8.210 nan 0.000 0.406 68 N N 0.684 119.384 118.700 -0.001 0.000 2.443 68 N HA -0.100 4.640 4.740 0.000 0.000 0.184 68 N C 1.130 176.641 175.510 0.000 0.000 1.037 68 N CA 1.005 54.054 53.050 -0.001 0.000 0.896 68 N CB -0.182 38.305 38.487 -0.001 0.000 0.959 68 N HN 0.393 nan 8.380 nan 0.000 0.442 69 L N -0.930 120.295 121.223 0.002 0.000 2.928 69 L HA 0.309 4.649 4.340 0.000 0.000 0.246 69 L C 1.169 178.041 176.870 0.004 0.000 1.239 69 L CA -0.253 54.589 54.840 0.003 0.000 1.035 69 L CB -0.078 41.985 42.059 0.006 0.000 1.360 69 L HN 0.070 nan 8.230 nan 0.000 0.529 70 G N 0.075 108.876 108.800 0.002 0.000 2.205 70 G HA2 -0.308 3.653 3.960 0.000 0.000 0.269 70 G HA3 -0.308 3.653 3.960 0.000 0.000 0.269 70 G C 0.768 175.671 174.900 0.004 0.000 0.977 70 G CA 0.815 45.916 45.100 0.002 0.000 0.652 70 G HN 0.268 nan 8.290 nan 0.000 0.539 71 V N 1.346 121.265 119.914 0.008 0.000 3.506 71 V HA -0.029 4.091 4.120 0.000 0.000 0.263 71 V C 2.682 178.785 176.094 0.014 0.000 1.203 71 V CA 1.919 64.228 62.300 0.015 0.000 1.133 71 V CB 0.264 32.101 31.823 0.023 0.000 0.802 71 V HN 0.761 nan 8.190 nan 0.000 0.459 72 S N 0.836 116.540 115.700 0.007 0.000 2.441 72 S HA -0.276 4.194 4.470 0.000 0.000 0.242 72 S C 1.321 175.923 174.600 0.003 0.000 1.018 72 S CA 1.804 60.006 58.200 0.003 0.000 0.988 72 S CB -0.465 62.734 63.200 -0.002 0.000 0.778 72 S HN 0.722 nan 8.310 nan 0.000 0.498 73 D N 1.181 121.585 120.400 0.007 0.000 2.355 73 D HA 0.037 4.677 4.640 0.000 0.000 0.218 73 D C 1.098 177.406 176.300 0.014 0.000 1.004 73 D CA 0.420 54.424 54.000 0.007 0.000 0.880 73 D CB -0.017 40.786 40.800 0.006 0.000 0.911 73 D HN 0.476 nan 8.370 nan 0.000 0.528 74 R N 0.327 120.841 120.500 0.022 0.000 2.700 74 R HA 0.428 4.768 4.340 0.000 0.000 0.399 74 R C -0.231 176.096 176.300 0.044 0.000 1.115 74 R CA -0.100 56.023 56.100 0.037 0.000 1.058 74 R CB 1.123 31.452 30.300 0.047 0.000 1.389 74 R HN 0.084 nan 8.270 nan 0.000 0.582 75 I N -0.385 120.196 120.570 0.018 0.000 2.994 75 I HA 0.574 4.744 4.170 0.000 0.000 0.306 75 I C -1.564 174.530 176.117 -0.038 0.000 1.195 75 I CA -0.978 60.321 61.300 -0.003 0.000 1.001 75 I CB 2.328 40.324 38.000 -0.005 0.000 1.244 75 I HN 0.041 nan 8.210 nan 0.000 0.437 76 A N 5.550 128.317 122.820 -0.089 0.000 2.335 76 A HA 0.676 4.996 4.320 0.000 0.000 0.304 76 A C -1.428 176.035 177.584 -0.201 0.000 1.118 76 A CA -0.442 51.516 52.037 -0.132 0.000 0.757 76 A CB 1.437 20.343 19.000 -0.157 0.000 1.188 76 A HN 0.353 nan 8.150 nan 0.000 0.460 77 V N 4.987 124.806 119.914 -0.159 0.000 2.339 77 V HA 0.196 4.316 4.120 0.000 0.000 0.261 77 V C 0.066 176.049 176.094 -0.186 0.000 1.058 77 V CA -0.302 61.891 62.300 -0.178 0.000 0.897 77 V CB 0.401 32.161 31.823 -0.106 0.000 1.052 77 V HN 0.944 nan 8.190 nan 0.000 0.480 78 Q N 2.900 122.524 119.800 -0.293 0.000 2.173 78 Q HA 0.474 4.814 4.340 0.000 0.000 0.186 78 Q C 0.110 176.048 176.000 -0.102 0.000 1.018 78 Q CA -0.525 55.160 55.803 -0.196 0.000 1.064 78 Q CB 1.108 29.698 28.738 -0.247 0.000 1.130 78 Q HN 0.673 nan 8.270 nan 0.000 0.553 79 Q N -0.559 119.233 119.800 -0.012 0.000 2.226 79 Q HA 0.437 4.777 4.340 0.000 0.000 0.171 79 Q C 0.209 176.258 176.000 0.082 0.000 1.077 79 Q CA -0.427 55.383 55.803 0.011 0.000 1.135 79 Q CB -0.037 28.695 28.738 -0.012 0.000 1.413 79 Q HN 0.690 nan 8.270 nan 0.000 0.589 80 G N -0.674 108.130 108.800 0.006 0.000 2.476 80 G HA2 0.465 4.425 3.960 0.000 0.000 0.269 80 G HA3 0.465 4.425 3.960 0.000 0.000 0.269 80 G C -0.960 173.798 174.900 -0.237 0.000 1.195 80 G CA -0.266 44.815 45.100 -0.032 0.000 0.843 80 G HN 0.556 nan 8.290 nan 0.000 0.545 81 A N 2.129 124.714 122.820 -0.391 0.000 2.340 81 A HA 0.646 4.966 4.320 0.000 0.000 0.268 81 A C -1.507 175.775 177.584 -0.505 0.000 1.100 81 A CA -1.187 50.306 52.037 -0.907 0.000 0.803 81 A CB 1.005 19.489 19.000 -0.860 0.000 1.043 81 A HN 0.468 nan 8.150 nan 0.000 0.488 82 P HA 0.185 nan 4.420 nan 0.000 0.274 82 P C 0.945 177.871 177.300 -0.624 0.000 1.352 82 P CA -0.121 62.494 63.100 -0.809 0.000 0.947 82 P CB 0.468 32.051 31.700 -0.196 0.000 1.437 83 R N 0.459 120.693 120.500 -0.444 0.000 2.210 83 R HA 0.256 4.596 4.340 0.000 0.000 0.203 83 R C 1.523 177.701 176.300 -0.204 0.000 1.010 83 R CA 0.860 56.820 56.100 -0.233 0.000 1.008 83 R CB -0.530 29.680 30.300 -0.149 0.000 0.923 83 R HN 0.082 nan 8.270 nan 0.000 0.469 84 A N -0.454 122.182 122.820 -0.308 0.000 2.195 84 A HA 0.049 4.370 4.320 0.000 0.000 0.210 84 A C 1.323 178.884 177.584 -0.038 0.000 1.165 84 A CA 0.044 52.000 52.037 -0.135 0.000 0.806 84 A CB -0.312 18.668 19.000 -0.033 0.000 0.847 84 A HN 0.137 nan 8.150 nan 0.000 0.482 85 F N 1.332 121.172 119.950 -0.182 0.000 2.269 85 F HA -0.126 4.401 4.527 0.000 0.000 0.301 85 F C 1.657 177.460 175.800 0.005 0.000 1.082 85 F CA 0.774 58.659 58.000 -0.191 0.000 1.360 85 F CB -0.708 38.205 39.000 -0.146 0.000 1.041 85 F HN 0.246 nan 8.300 nan 0.000 0.512 86 D N 0.173 120.673 120.400 0.167 0.000 2.178 86 D HA -0.148 4.492 4.640 0.000 0.000 0.201 86 D C 1.359 177.721 176.300 0.103 0.000 0.980 86 D CA 1.305 55.378 54.000 0.122 0.000 0.842 86 D CB -0.473 40.365 40.800 0.065 0.000 0.948 86 D HN 0.283 nan 8.370 nan 0.000 0.472 87 D N 0.067 120.519 120.400 0.087 0.000 2.378 87 D HA -0.019 4.622 4.640 0.000 0.000 0.227 87 D C 0.076 176.426 176.300 0.084 0.000 1.012 87 D CA 0.246 54.286 54.000 0.066 0.000 0.905 87 D CB 0.390 41.216 40.800 0.043 0.000 0.895 87 D HN 0.067 nan 8.370 nan 0.000 0.532 88 V N 1.600 121.593 119.914 0.131 0.000 2.357 88 V HA 0.122 4.242 4.120 0.000 0.000 0.281 88 V C -1.583 174.636 176.094 0.207 0.000 1.015 88 V CA -1.323 61.073 62.300 0.160 0.000 0.827 88 V CB 2.180 34.101 31.823 0.164 0.000 1.018 88 V HN -0.175 nan 8.190 nan 0.000 0.432 89 P HA -0.162 nan 4.420 nan 0.000 0.217 89 P C 0.203 177.585 177.300 0.137 0.000 1.158 89 P CA 1.347 64.519 63.100 0.120 0.000 0.887 89 P CB 0.219 31.971 31.700 0.087 0.000 0.792 90 D N -1.379 119.124 120.400 0.173 0.000 2.451 90 D HA 0.191 4.832 4.640 0.000 0.000 0.259 90 D C 0.094 176.449 176.300 0.091 0.000 1.201 90 D CA -0.336 53.734 54.000 0.116 0.000 1.028 90 D CB 0.064 40.923 40.800 0.098 0.000 1.095 90 D HN 0.034 nan 8.370 nan 0.000 0.539 91 N N 0.674 119.321 118.700 -0.088 0.000 2.372 91 N HA 0.326 5.067 4.740 0.000 0.000 0.291 91 N C -2.493 172.765 175.510 -0.420 0.000 1.024 91 N CA -1.284 51.562 53.050 -0.340 0.000 0.873 91 N CB 1.913 40.224 38.487 -0.293 0.000 1.206 91 N HN 0.316 nan 8.380 nan 0.000 0.486 92 P HA 0.192 nan 4.420 nan 0.000 0.277 92 P C -0.407 176.653 177.300 -0.400 0.000 1.271 92 P CA -0.193 62.541 63.100 -0.609 0.000 0.795 92 P CB 1.470 32.479 31.700 -1.152 0.000 1.101 93 D N -1.083 119.185 120.400 -0.221 0.000 2.213 93 D HA 0.056 4.696 4.640 0.000 0.000 0.205 93 D C 0.686 176.890 176.300 -0.159 0.000 0.961 93 D CA 1.140 55.056 54.000 -0.141 0.000 0.853 93 D CB 0.198 40.990 40.800 -0.015 0.000 0.967 93 D HN 0.122 nan 8.370 nan 0.000 0.496 94 V N 0.203 120.007 119.914 -0.182 0.000 3.160 94 V HA 0.535 4.655 4.120 0.000 0.000 0.310 94 V C -0.584 175.367 176.094 -0.237 0.000 1.181 94 V CA -0.919 61.270 62.300 -0.185 0.000 1.047 94 V CB 3.180 34.917 31.823 -0.142 0.000 1.068 94 V HN -0.135 nan 8.190 nan 0.000 0.441 95 I N 1.886 122.367 120.570 -0.148 0.000 2.667 95 I HA 0.343 4.513 4.170 0.000 0.000 0.288 95 I C -1.883 174.297 176.117 0.105 0.000 1.267 95 I CA -0.073 61.216 61.300 -0.018 0.000 1.055 95 I CB 2.227 40.197 38.000 -0.050 0.000 1.294 95 I HN 0.582 nan 8.210 nan 0.000 0.429 96 F N 7.842 127.778 119.950 -0.022 0.000 2.427 96 F HA 0.615 5.142 4.527 0.000 0.000 0.346 96 F C -0.587 175.278 175.800 0.108 0.000 1.120 96 F CA -0.793 57.219 58.000 0.021 0.000 1.033 96 F CB 1.049 40.033 39.000 -0.028 0.000 1.126 96 F HN 0.203 nan 8.300 nan 0.000 0.462 97 I N 6.561 126.891 120.570 -0.400 0.000 2.287 97 I HA 0.208 4.378 4.170 0.000 0.000 0.290 97 I C 1.261 176.907 176.117 -0.785 0.000 1.069 97 I CA -0.182 60.918 61.300 -0.334 0.000 1.237 97 I CB 1.123 39.121 38.000 -0.003 0.000 1.418 97 I HN 0.910 nan 8.210 nan 0.000 0.481 98 G N 4.438 112.832 108.800 -0.677 0.000 2.534 98 G HA2 0.343 4.303 3.960 0.000 0.000 0.217 98 G HA3 0.343 4.303 3.960 0.000 0.000 0.217 98 G C 0.651 175.442 174.900 -0.182 0.000 1.128 98 G CA 0.634 45.392 45.100 -0.571 0.000 0.784 98 G HN 0.782 nan 8.290 nan 0.000 0.542 99 G N -3.126 105.602 108.800 -0.121 0.000 2.328 99 G HA2 0.516 4.476 3.960 0.000 0.000 0.299 99 G HA3 0.516 4.476 3.960 0.000 0.000 0.299 99 G C 0.223 175.119 174.900 -0.007 0.000 1.435 99 G CA 0.282 45.365 45.100 -0.027 0.000 0.865 99 G HN 1.525 nan 8.290 nan 0.000 0.601 100 G N -1.252 107.553 108.800 0.008 0.000 2.370 100 G HA2 -0.070 3.890 3.960 0.000 0.000 0.295 100 G HA3 -0.070 3.890 3.960 0.000 0.000 0.295 100 G C 0.786 175.694 174.900 0.012 0.000 1.045 100 G CA 0.517 45.623 45.100 0.011 0.000 1.199 100 G HN 1.359 nan 8.290 nan 0.000 0.513 101 L N 0.359 121.584 121.223 0.002 0.000 2.737 101 L HA 0.102 4.442 4.340 0.000 0.000 0.246 101 L C 2.353 179.218 176.870 -0.008 0.000 1.153 101 L CA 1.368 56.209 54.840 0.001 0.000 0.920 101 L CB -0.039 41.995 42.059 -0.042 0.000 1.090 101 L HN 0.572 nan 8.230 nan 0.000 0.430 102 T N -3.315 111.240 114.554 0.001 0.000 3.015 102 T HA 0.261 4.611 4.350 0.000 0.000 0.250 102 T C 0.998 175.704 174.700 0.011 0.000 1.057 102 T CA 0.207 62.305 62.100 -0.004 0.000 1.066 102 T CB 0.108 68.972 68.868 -0.006 0.000 0.959 102 T HN 0.231 nan 8.240 nan 0.000 0.488 103 A N 3.532 126.364 122.820 0.021 0.000 2.520 103 A HA 0.454 4.774 4.320 0.000 0.000 0.245 103 A C -2.349 175.254 177.584 0.031 0.000 1.072 103 A CA -1.112 50.937 52.037 0.019 0.000 0.761 103 A CB -0.397 18.612 19.000 0.014 0.000 1.004 103 A HN 0.174 nan 8.150 nan 0.000 0.499 104 P HA 0.289 nan 4.420 nan 0.000 0.267 104 P C 1.100 178.422 177.300 0.037 0.000 1.205 104 P CA 1.512 64.630 63.100 0.029 0.000 0.765 104 P CB 0.742 32.451 31.700 0.015 0.000 0.828 105 G N 1.602 110.443 108.800 0.068 0.000 2.212 105 G HA2 -0.323 3.637 3.960 0.000 0.000 0.266 105 G HA3 -0.323 3.637 3.960 0.000 0.000 0.266 105 G C 0.981 175.941 174.900 0.100 0.000 0.978 105 G CA 0.392 45.539 45.100 0.078 0.000 0.632 105 G HN 0.398 nan 8.290 nan 0.000 0.537 106 V N 0.165 120.141 119.914 0.103 0.000 2.270 106 V HA 0.002 4.122 4.120 0.000 0.000 0.245 106 V C 2.175 178.410 176.094 0.234 0.000 1.043 106 V CA 2.475 64.851 62.300 0.127 0.000 1.014 106 V CB -0.756 31.125 31.823 0.097 0.000 0.645 106 V HN 0.472 nan 8.190 nan 0.000 0.447 107 F N 1.397 121.412 119.950 0.108 0.000 2.113 107 F HA -0.030 4.497 4.527 0.000 0.000 0.297 107 F C 2.326 178.208 175.800 0.137 0.000 1.103 107 F CA 1.312 59.379 58.000 0.113 0.000 1.248 107 F CB -0.600 38.426 39.000 0.044 0.000 0.999 107 F HN 0.057 nan 8.300 nan 0.000 0.475 108 A N 0.966 123.913 122.820 0.212 0.000 1.869 108 A HA -0.267 4.053 4.320 0.000 0.000 0.218 108 A C 2.434 180.055 177.584 0.062 0.000 1.203 108 A CA 2.694 54.815 52.037 0.140 0.000 0.638 108 A CB -1.765 17.341 19.000 0.177 0.000 0.831 108 A HN 0.583 nan 8.150 nan 0.000 0.450 109 A N -0.786 122.105 122.820 0.118 0.000 1.930 109 A HA 0.225 4.545 4.320 0.000 0.000 0.217 109 A C 2.505 180.134 177.584 0.075 0.000 1.175 109 A CA 2.076 54.209 52.037 0.159 0.000 0.627 109 A CB -0.988 18.176 19.000 0.273 0.000 0.815 109 A HN 1.145 nan 8.150 nan 0.000 0.443 110 A N -1.058 121.782 122.820 0.035 0.000 1.858 110 A HA -0.192 4.128 4.320 0.000 0.000 0.216 110 A C 2.148 179.514 177.584 -0.363 0.000 1.190 110 A CA 1.385 53.225 52.037 -0.329 0.000 0.617 110 A CB -1.011 17.874 19.000 -0.191 0.000 0.827 110 A HN 0.842 nan 8.150 nan 0.000 0.443 111 W N 1.997 122.911 121.300 -0.642 0.000 2.338 111 W HA -0.264 4.396 4.660 0.000 0.000 0.304 111 W C 1.977 178.242 176.519 -0.423 0.000 1.212 111 W CA 2.466 59.398 57.345 -0.688 0.000 1.264 111 W CB -0.069 28.734 29.460 -1.096 0.000 1.142 111 W HN 0.502 nan 8.180 nan 0.000 0.512 112 K N 0.238 120.536 120.400 -0.169 0.000 2.442 112 K HA -0.121 4.199 4.320 0.000 0.000 0.198 112 K C 1.665 178.122 176.600 -0.239 0.000 1.044 112 K CA 1.174 57.370 56.287 -0.153 0.000 0.948 112 K CB -0.365 32.125 32.500 -0.017 0.000 0.762 112 K HN -0.158 nan 8.250 nan 0.000 0.472 113 R N 0.252 120.560 120.500 -0.321 0.000 2.254 113 R HA 0.211 4.551 4.340 0.000 0.000 0.195 113 R C 0.032 176.031 176.300 -0.501 0.000 0.957 113 R CA -0.062 55.813 56.100 -0.376 0.000 1.024 113 R CB -0.547 29.484 30.300 -0.448 0.000 0.952 113 R HN 0.257 nan 8.270 nan 0.000 0.484 114 L N 2.731 123.599 121.223 -0.592 0.000 2.305 114 L HA 0.338 4.678 4.340 0.000 0.000 0.281 114 L C -2.372 174.165 176.870 -0.555 0.000 1.085 114 L CA -2.047 52.414 54.840 -0.631 0.000 0.813 114 L CB 1.012 42.621 42.059 -0.749 0.000 1.157 114 L HN -0.081 nan 8.230 nan 0.000 0.436 115 P HA 0.171 nan 4.420 nan 0.000 0.277 115 P C -0.926 176.184 177.300 -0.316 0.000 1.271 115 P CA -0.528 62.386 63.100 -0.311 0.000 0.795 115 P CB 0.467 32.027 31.700 -0.233 0.000 1.101 116 V N 0.446 120.227 119.914 -0.220 0.000 2.655 116 V HA 0.293 4.413 4.120 0.000 0.000 0.300 116 V C 1.717 177.726 176.094 -0.141 0.000 1.044 116 V CA 1.772 63.971 62.300 -0.169 0.000 1.095 116 V CB -0.500 31.266 31.823 -0.096 0.000 0.952 116 V HN 1.031 nan 8.190 nan 0.000 0.485 117 G N 3.348 112.075 108.800 -0.121 0.000 2.205 117 G HA2 -0.183 3.777 3.960 0.000 0.000 0.261 117 G HA3 -0.183 3.777 3.960 0.000 0.000 0.261 117 G C 0.648 175.485 174.900 -0.106 0.000 0.980 117 G CA 0.229 45.277 45.100 -0.087 0.000 0.632 117 G HN 1.360 nan 8.290 nan 0.000 0.533 118 G N -0.441 108.260 108.800 -0.165 0.000 2.631 118 G HA2 0.547 4.508 3.960 0.000 0.000 0.271 118 G HA3 0.547 4.508 3.960 0.000 0.000 0.271 118 G C 0.135 174.938 174.900 -0.163 0.000 1.302 118 G CA -0.095 44.898 45.100 -0.179 0.000 1.002 118 G HN 0.672 nan 8.290 nan 0.000 0.519 119 R N -1.254 119.157 120.500 -0.150 0.000 2.673 119 R HA 0.599 4.939 4.340 0.000 0.000 0.281 119 R C -1.550 174.688 176.300 -0.104 0.000 0.991 119 R CA -0.813 55.225 56.100 -0.103 0.000 0.896 119 R CB 2.288 32.568 30.300 -0.033 0.000 1.201 119 R HN 0.409 nan 8.270 nan 0.000 0.457 120 L N 1.843 123.017 121.223 -0.081 0.000 2.470 120 L HA 0.532 4.872 4.340 0.000 0.000 0.268 120 L C -1.579 175.263 176.870 -0.048 0.000 0.964 120 L CA -0.869 53.958 54.840 -0.023 0.000 0.839 120 L CB 2.185 44.295 42.059 0.084 0.000 1.276 120 L HN 0.385 nan 8.230 nan 0.000 0.403 121 V N 3.986 123.975 119.914 0.124 0.000 2.513 121 V HA 0.899 5.019 4.120 0.000 0.000 0.299 121 V C -0.049 176.245 176.094 0.332 0.000 1.035 121 V CA -0.254 62.190 62.300 0.240 0.000 0.889 121 V CB 1.666 33.692 31.823 0.338 0.000 0.988 121 V HN 0.865 nan 8.190 nan 0.000 0.440 122 A N 4.063 127.049 122.820 0.277 0.000 2.414 122 A HA 0.839 5.159 4.320 0.000 0.000 0.306 122 A C -0.744 176.958 177.584 0.197 0.000 1.054 122 A CA -0.764 51.340 52.037 0.112 0.000 0.724 122 A CB 1.306 20.440 19.000 0.223 0.000 1.267 122 A HN 0.713 nan 8.150 nan 0.000 0.418 123 N N 0.147 118.877 118.700 0.050 0.000 2.472 123 N HA 0.773 5.513 4.740 0.000 0.000 0.289 123 N C -0.546 175.035 175.510 0.119 0.000 1.156 123 N CA -0.024 53.133 53.050 0.179 0.000 0.940 123 N CB 1.898 40.529 38.487 0.240 0.000 1.200 123 N HN 0.938 nan 8.380 nan 0.000 0.511 124 A N 0.040 122.968 122.820 0.179 0.000 2.422 124 A HA 0.554 4.874 4.320 0.000 0.000 0.302 124 A C -0.053 177.664 177.584 0.222 0.000 1.041 124 A CA -0.539 51.587 52.037 0.149 0.000 0.708 124 A CB 1.318 20.377 19.000 0.098 0.000 1.257 124 A HN 0.424 nan 8.150 nan 0.000 0.414 125 V N 1.424 121.436 119.914 0.163 0.000 3.572 125 V HA 0.137 4.257 4.120 0.000 0.000 0.260 125 V C 1.080 177.254 176.094 0.133 0.000 1.324 125 V CA 1.884 64.289 62.300 0.176 0.000 1.068 125 V CB 0.485 32.383 31.823 0.125 0.000 0.837 125 V HN 1.101 nan 8.190 nan 0.000 0.450 126 T N -2.976 111.627 114.554 0.082 0.000 2.928 126 T HA 0.375 4.725 4.350 0.000 0.000 0.284 126 T C 1.104 175.812 174.700 0.012 0.000 1.008 126 T CA 0.013 62.140 62.100 0.044 0.000 1.057 126 T CB 1.738 70.623 68.868 0.028 0.000 1.018 126 T HN -0.124 nan 8.240 nan 0.000 0.493 127 V N 1.709 121.623 119.914 -0.000 0.000 2.469 127 V HA -0.136 3.984 4.120 0.000 0.000 0.251 127 V C 2.585 178.662 176.094 -0.028 0.000 1.064 127 V CA 1.989 64.275 62.300 -0.024 0.000 1.066 127 V CB -1.106 30.707 31.823 -0.017 0.000 0.667 127 V HN 0.871 nan 8.190 nan 0.000 0.461 128 E N 0.352 120.540 120.200 -0.020 0.000 2.028 128 E HA -0.124 4.226 4.350 0.000 0.000 0.191 128 E C 2.474 179.052 176.600 -0.037 0.000 0.988 128 E CA 1.563 57.947 56.400 -0.026 0.000 0.799 128 E CB -0.517 29.173 29.700 -0.018 0.000 0.755 128 E HN 0.496 nan 8.360 nan 0.000 0.447 129 S N 0.562 116.245 115.700 -0.029 0.000 2.368 129 S HA -0.207 4.263 4.470 0.000 0.000 0.225 129 S C 1.864 176.427 174.600 -0.062 0.000 1.030 129 S CA 1.160 59.336 58.200 -0.040 0.000 0.999 129 S CB -0.228 62.968 63.200 -0.006 0.000 0.844 129 S HN 0.274 nan 8.310 nan 0.000 0.459 130 E N 1.177 121.346 120.200 -0.052 0.000 2.023 130 E HA -0.146 4.204 4.350 0.000 0.000 0.196 130 E C 0.978 177.595 176.600 0.029 0.000 1.003 130 E CA 0.881 57.239 56.400 -0.071 0.000 0.809 130 E CB -0.023 29.586 29.700 -0.150 0.000 0.755 130 E HN 0.574 nan 8.360 nan 0.000 0.449 134 W N 1.053 122.122 121.300 -0.386 0.000 2.488 134 W HA 0.110 4.771 4.660 0.000 0.000 0.304 134 W C 2.578 178.907 176.519 -0.316 0.000 1.175 134 W CA 1.326 58.484 57.345 -0.312 0.000 1.365 134 W CB -0.123 29.213 29.460 -0.207 0.000 1.131 134 W HN 0.173 nan 8.180 nan 0.000 0.520 135 A N 0.801 123.599 122.820 -0.036 0.000 1.882 135 A HA -0.306 4.014 4.320 0.000 0.000 0.220 135 A C 1.938 179.358 177.584 -0.274 0.000 1.253 135 A CA 2.265 54.216 52.037 -0.144 0.000 0.664 135 A CB -1.331 17.577 19.000 -0.152 0.000 0.838 135 A HN 0.297 nan 8.150 nan 0.000 0.460 136 L N -1.301 119.641 121.223 -0.468 0.000 1.990 136 L HA -0.225 4.115 4.340 0.000 0.000 0.213 136 L C 2.916 179.385 176.870 -0.668 0.000 1.072 136 L CA 1.984 56.423 54.840 -0.669 0.000 0.755 136 L CB -0.598 40.767 42.059 -1.155 0.000 0.889 136 L HN 0.507 nan 8.230 nan 0.000 0.432 137 R N 1.219 121.167 120.500 -0.920 0.000 2.189 137 R HA -0.139 4.201 4.340 0.000 0.000 0.223 137 R C 1.807 178.039 176.300 -0.113 0.000 1.092 137 R CA 1.292 57.006 56.100 -0.643 0.000 0.989 137 R CB -0.068 29.736 30.300 -0.827 0.000 0.876 137 R HN 0.399 nan 8.270 nan 0.000 0.457 138 K N -0.216 120.117 120.400 -0.111 0.000 2.459 138 K HA -0.049 4.271 4.320 0.000 0.000 0.193 138 K C 1.698 178.250 176.600 -0.079 0.000 1.030 138 K CA 0.519 56.793 56.287 -0.022 0.000 1.026 138 K CB 0.223 32.727 32.500 0.007 0.000 0.809 138 K HN 0.248 nan 8.250 nan 0.000 0.504 139 Q N -0.891 118.813 119.800 -0.159 0.000 2.316 139 Q HA 0.106 4.446 4.340 0.000 0.000 0.235 139 Q C 0.205 175.907 176.000 -0.497 0.000 0.863 139 Q CA 0.272 55.865 55.803 -0.350 0.000 0.939 139 Q CB 0.672 29.108 28.738 -0.504 0.000 1.108 139 Q HN 0.193 nan 8.270 nan 0.000 0.522 140 F N -0.550 119.442 119.950 0.070 0.000 2.838 140 F HA 0.394 4.921 4.527 0.000 0.000 0.329 140 F C 0.757 176.743 175.800 0.310 0.000 1.116 140 F CA 0.357 58.484 58.000 0.212 0.000 1.155 140 F CB 1.497 40.579 39.000 0.136 0.000 1.106 140 F HN 0.141 nan 8.300 nan 0.000 0.538 141 G N 0.395 109.416 108.800 0.370 0.000 2.660 141 G HA2 0.351 4.311 3.960 0.000 0.000 0.215 141 G HA3 0.351 4.311 3.960 0.000 0.000 0.215 141 G C 0.211 175.374 174.900 0.438 0.000 1.345 141 G CA -0.420 44.872 45.100 0.319 0.000 0.877 141 G HN 1.293 nan 8.290 nan 0.000 0.549 142 G N -2.928 106.052 108.800 0.301 0.000 2.548 142 G HA2 0.513 4.473 3.960 0.000 0.000 0.208 142 G HA3 0.513 4.473 3.960 0.000 0.000 0.208 142 G C -0.182 174.875 174.900 0.262 0.000 1.308 142 G CA 0.621 45.874 45.100 0.256 0.000 0.924 142 G HN 2.358 nan 8.290 nan 0.000 0.540 143 T N 0.069 114.757 114.554 0.225 0.000 2.923 143 T HA 0.604 4.954 4.350 0.000 0.000 0.311 143 T C -0.310 174.500 174.700 0.182 0.000 1.183 143 T CA -0.429 61.775 62.100 0.172 0.000 1.020 143 T CB 1.234 70.161 68.868 0.097 0.000 1.165 143 T HN 0.706 nan 8.240 nan 0.000 0.482 144 I N 2.258 122.844 120.570 0.027 0.000 2.377 144 I HA 0.548 4.718 4.170 0.000 0.000 0.293 144 I C 0.253 176.337 176.117 -0.055 0.000 0.987 144 I CA -0.550 60.696 61.300 -0.091 0.000 1.185 144 I CB 1.883 39.532 38.000 -0.584 0.000 1.341 144 I HN 0.456 nan 8.210 nan 0.000 0.455 145 S N 3.197 118.855 115.700 -0.071 0.000 2.715 145 S HA 0.785 5.255 4.470 0.000 0.000 0.307 145 S C -0.637 173.716 174.600 -0.411 0.000 1.119 145 S CA -0.564 57.488 58.200 -0.246 0.000 0.937 145 S CB 2.186 65.190 63.200 -0.326 0.000 1.150 145 S HN 0.781 nan 8.310 nan 0.000 0.521 146 S N 0.567 115.820 115.700 -0.745 0.000 2.537 146 S HA 0.747 5.217 4.470 0.000 0.000 0.270 146 S C -1.760 172.304 174.600 -0.892 0.000 1.142 146 S CA -0.814 56.938 58.200 -0.747 0.000 0.870 146 S CB 0.567 63.496 63.200 -0.452 0.000 1.112 146 S HN 0.425 nan 8.310 nan 0.000 0.466 147 F N 0.989 120.857 119.950 -0.137 0.000 2.499 147 F HA 0.767 5.294 4.527 0.000 0.000 0.333 147 F C 0.327 176.084 175.800 -0.071 0.000 1.138 147 F CA -0.828 57.129 58.000 -0.072 0.000 0.945 147 F CB 1.999 40.978 39.000 -0.034 0.000 1.181 147 F HN 0.924 nan 8.300 nan 0.000 0.435 148 A N 5.121 127.988 122.820 0.078 0.000 2.256 148 A HA 0.823 5.143 4.320 0.000 0.000 0.317 148 A C -0.708 176.914 177.584 0.063 0.000 1.318 148 A CA -0.453 51.620 52.037 0.060 0.000 0.894 148 A CB 0.118 19.134 19.000 0.026 0.000 1.165 148 A HN 0.751 nan 8.150 nan 0.000 0.525 149 I N 1.395 122.011 120.570 0.077 0.000 2.493 149 I HA 0.411 4.581 4.170 0.000 0.000 0.298 149 I C 0.349 176.516 176.117 0.084 0.000 0.998 149 I CA -0.012 61.315 61.300 0.045 0.000 1.137 149 I CB 2.350 40.376 38.000 0.043 0.000 1.310 149 I HN 0.504 nan 8.210 nan 0.000 0.445 150 S N 3.625 119.343 115.700 0.029 0.000 2.503 150 S HA 0.548 5.018 4.470 0.000 0.000 0.301 150 S C -0.893 173.723 174.600 0.026 0.000 1.087 150 S CA -0.650 57.597 58.200 0.077 0.000 1.042 150 S CB 1.013 64.242 63.200 0.048 0.000 1.043 150 S HN 0.445 nan 8.310 nan 0.000 0.489 151 H N 1.497 120.613 119.070 0.077 0.000 2.569 151 H HA 0.260 4.816 4.556 0.000 0.000 0.357 151 H C -0.123 175.263 175.328 0.097 0.000 1.153 151 H CA -0.842 55.262 56.048 0.094 0.000 1.193 151 H CB 1.401 31.228 29.762 0.107 0.000 1.602 151 H HN 0.731 nan 8.280 nan 0.000 0.523 152 E N 1.007 121.325 120.200 0.196 0.000 2.458 152 E HA 0.000 4.351 4.350 0.000 0.000 0.264 152 E C -0.553 176.188 176.600 0.234 0.000 1.097 152 E CA 0.168 56.668 56.400 0.166 0.000 0.973 152 E CB 0.682 30.450 29.700 0.114 0.000 0.963 152 E HN 0.576 nan 8.360 nan 0.000 0.451 153 H N -0.334 118.785 119.070 0.081 0.000 3.240 153 H HA 0.184 4.740 4.556 0.000 0.000 0.329 153 H C -1.704 173.666 175.328 0.070 0.000 1.024 153 H CA -0.343 55.748 56.048 0.071 0.000 1.487 153 H CB 1.585 31.387 29.762 0.068 0.000 1.909 153 H HN 0.538 nan 8.280 nan 0.000 0.465 154 T N 4.750 119.066 114.554 -0.396 0.000 2.743 154 T HA 0.479 4.829 4.350 0.000 0.000 0.293 154 T C -0.810 173.696 174.700 -0.324 0.000 0.945 154 T CA -0.405 61.541 62.100 -0.257 0.000 1.030 154 T CB -0.075 68.714 68.868 -0.131 0.000 0.912 154 T HN 0.345 nan 8.240 nan 0.000 0.483 155 V N 6.116 125.945 119.914 -0.140 0.000 2.383 155 V HA 0.646 4.766 4.120 0.000 0.000 0.264 155 V C 1.012 177.113 176.094 0.012 0.000 1.001 155 V CA 0.078 62.351 62.300 -0.046 0.000 0.828 155 V CB 0.026 31.881 31.823 0.053 0.000 1.069 155 V HN 1.379 nan 8.190 nan 0.000 0.451 156 G N 4.096 112.846 108.800 -0.084 0.000 2.512 156 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 156 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 156 G C 0.683 175.400 174.900 -0.306 0.000 1.199 156 G CA 0.208 45.189 45.100 -0.197 0.000 0.941 156 G HN 1.488 nan 8.290 nan 0.000 0.569 157 S N 0.031 115.373 115.700 -0.597 0.000 2.859 157 S HA 0.554 5.024 4.470 0.000 0.000 0.245 157 S C -0.099 174.185 174.600 -0.526 0.000 1.008 157 S CA 0.352 58.234 58.200 -0.531 0.000 1.089 157 S CB -0.397 62.508 63.200 -0.492 0.000 0.798 157 S HN 0.832 nan 8.310 nan 0.000 0.477 158 F N 1.401 121.340 119.950 -0.019 0.000 2.507 158 F HA 0.577 5.104 4.527 0.000 0.000 0.328 158 F C 0.009 175.798 175.800 -0.019 0.000 1.136 158 F CA -2.280 55.713 58.000 -0.011 0.000 0.930 158 F CB 1.134 40.132 39.000 -0.003 0.000 1.166 158 F HN 0.071 nan 8.300 nan 0.000 0.436 159 I N 3.108 123.793 120.570 0.192 0.000 2.412 159 I HA 0.536 4.706 4.170 0.000 0.000 0.296 159 I C 0.172 176.357 176.117 0.114 0.000 0.987 159 I CA -0.294 61.072 61.300 0.109 0.000 1.180 159 I CB 1.847 39.893 38.000 0.076 0.000 1.340 159 I HN 0.668 nan 8.210 nan 0.000 0.455 163 P HA 0.515 nan 4.420 nan 0.000 0.298 163 P C -1.078 176.264 177.300 0.070 0.000 1.314 163 P CA -0.691 62.454 63.100 0.075 0.000 0.854 163 P CB 1.768 33.502 31.700 0.056 0.000 1.019 164 A N 3.451 126.328 122.820 0.094 0.000 2.240 164 A HA 0.516 4.836 4.320 0.000 0.000 0.292 164 A C 0.105 177.734 177.584 0.075 0.000 1.121 164 A CA -0.749 51.335 52.037 0.077 0.000 0.851 164 A CB -0.300 18.756 19.000 0.093 0.000 1.167 164 A HN 0.544 nan 8.150 nan 0.000 0.503 165 L N 0.831 122.097 121.223 0.072 0.000 2.525 165 L HA 0.209 4.549 4.340 0.000 0.000 0.278 165 L C -1.964 174.960 176.870 0.090 0.000 1.218 165 L CA -1.100 53.789 54.840 0.081 0.000 0.878 165 L CB -0.397 41.712 42.059 0.083 0.000 1.127 165 L HN 0.421 nan 8.230 nan 0.000 0.492 166 P HA 0.119 nan 4.420 nan 0.000 0.269 166 P C -0.948 176.370 177.300 0.030 0.000 1.209 166 P CA -0.245 62.873 63.100 0.030 0.000 0.776 166 P CB 0.721 32.422 31.700 0.001 0.000 0.876 167 V N 3.312 123.239 119.914 0.021 0.000 2.417 167 V HA 0.265 4.385 4.120 0.000 0.000 0.291 167 V C -0.190 175.922 176.094 0.030 0.000 1.024 167 V CA -0.543 61.838 62.300 0.134 0.000 0.861 167 V CB 0.781 32.757 31.823 0.254 0.000 0.985 167 V HN 0.539 nan 8.190 nan 0.000 0.436 168 H N 2.852 122.044 119.070 0.203 0.000 2.467 168 H HA 0.626 5.182 4.556 0.000 0.000 0.326 168 H C -0.212 175.232 175.328 0.193 0.000 1.094 168 H CA -0.165 55.961 56.048 0.131 0.000 1.253 168 H CB 1.282 31.082 29.762 0.063 0.000 1.439 168 H HN 0.653 nan 8.280 nan 0.000 0.479 169 Q N 2.712 122.678 119.800 0.277 0.000 2.337 169 Q HA 0.259 4.599 4.340 0.000 0.000 0.270 169 Q C -1.645 174.525 176.000 0.284 0.000 1.043 169 Q CA -1.116 54.897 55.803 0.350 0.000 0.794 169 Q CB 1.979 31.051 28.738 0.557 0.000 1.281 169 Q HN 0.697 nan 8.270 nan 0.000 0.446 170 W N 3.850 125.191 121.300 0.068 0.000 2.471 170 W HA 0.490 5.150 4.660 0.000 0.000 0.318 170 W C -1.293 175.277 176.519 0.085 0.000 1.034 170 W CA -0.344 57.000 57.345 -0.002 0.000 1.224 170 W CB 1.518 30.927 29.460 -0.084 0.000 1.335 170 W HN 0.478 nan 8.180 nan 0.000 0.452 171 T N 4.954 119.342 114.554 -0.276 0.000 2.823 171 T HA 0.689 5.039 4.350 0.000 0.000 0.279 171 T C -1.123 173.243 174.700 -0.556 0.000 0.998 171 T CA -0.721 61.198 62.100 -0.303 0.000 0.994 171 T CB 1.822 70.647 68.868 -0.071 0.000 0.960 171 T HN 0.360 nan 8.240 nan 0.000 0.448 172 V N 2.486 122.109 119.914 -0.484 0.000 3.087 172 V HA 0.659 4.779 4.120 0.000 0.000 0.306 172 V C -1.552 174.465 176.094 -0.129 0.000 1.187 172 V CA -0.710 61.387 62.300 -0.338 0.000 0.999 172 V CB 2.523 34.032 31.823 -0.524 0.000 1.049 172 V HN 0.763 nan 8.190 nan 0.000 0.431 173 V N 5.316 125.210 119.914 -0.032 0.000 2.326 173 V HA 0.399 4.519 4.120 0.000 0.000 0.281 173 V C 0.185 176.288 176.094 0.016 0.000 1.015 173 V CA -0.777 61.509 62.300 -0.023 0.000 0.823 173 V CB 1.449 33.266 31.823 -0.010 0.000 1.009 173 V HN 0.859 nan 8.190 nan 0.000 0.436 174 K N 4.166 124.528 120.400 -0.063 0.000 2.402 174 K HA 0.387 4.707 4.320 0.000 0.000 0.279 174 K C 0.199 176.782 176.600 -0.028 0.000 1.082 174 K CA 0.231 56.458 56.287 -0.099 0.000 1.080 174 K CB 0.239 32.410 32.500 -0.549 0.000 0.899 174 K HN 0.831 nan 8.250 nan 0.000 0.469 175 A N 0.000 122.889 122.820 0.115 0.000 2.254 175 A HA 0.000 4.320 4.320 0.000 0.000 0.244 175 A CA 0.000 52.099 52.037 0.103 0.000 0.836 175 A CB 0.000 19.065 19.000 0.109 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486