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 1cps_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.629 177.584 0.076 0.000 1.274 1 A CA 0.000 52.099 52.037 0.103 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 R N 0.565 121.098 120.500 0.055 0.000 2.140 2 R HA 0.209 4.591 4.340 0.070 0.000 0.213 2 R C 0.722 177.032 176.300 0.018 0.000 1.059 2 R CA 1.291 57.408 56.100 0.028 0.000 1.000 2 R CB 0.270 30.582 30.300 0.019 0.000 0.910 2 R HN 0.667 nan 8.270 nan 0.000 0.455 3 S N -1.534 114.189 115.700 0.039 0.000 2.638 3 S HA 0.106 4.618 4.470 0.070 0.000 0.274 3 S C 0.696 175.339 174.600 0.072 0.000 1.157 3 S CA -0.447 57.764 58.200 0.019 0.000 0.826 3 S CB 1.660 64.867 63.200 0.012 0.000 1.139 3 S HN 0.114 nan 8.310 nan 0.000 0.474 4 T N -0.916 113.663 114.554 0.041 0.000 3.072 4 T HA 0.040 4.432 4.350 0.070 0.000 0.266 4 T C 0.840 175.712 174.700 0.288 0.000 1.127 4 T CA 1.268 63.453 62.100 0.141 0.000 1.107 4 T CB -1.040 67.839 68.868 0.018 0.000 0.910 4 T HN 0.668 nan 8.240 nan 0.000 0.513 5 N N 0.187 119.001 118.700 0.191 0.000 2.424 5 N HA 0.080 4.862 4.740 0.070 0.000 0.178 5 N C 1.505 177.135 175.510 0.200 0.000 1.060 5 N CA 0.676 53.845 53.050 0.199 0.000 0.901 5 N CB 0.116 38.670 38.487 0.112 0.000 0.979 5 N HN 0.267 nan 8.380 nan 0.000 0.451 6 T N -0.173 114.486 114.554 0.174 0.000 3.037 6 T HA 0.108 4.500 4.350 0.070 0.000 0.252 6 T C 0.093 174.865 174.700 0.121 0.000 1.073 6 T CA -0.273 61.904 62.100 0.128 0.000 1.091 6 T CB -0.084 68.836 68.868 0.086 0.000 0.935 6 T HN 0.117 nan 8.240 nan 0.000 0.488 7 F N 3.705 123.630 119.950 -0.042 0.000 2.607 7 F HA 0.218 4.784 4.527 0.064 0.000 0.374 7 F C 0.502 176.107 175.800 -0.325 0.000 1.104 7 F CA -0.898 56.963 58.000 -0.232 0.000 1.296 7 F CB 0.356 39.156 39.000 -0.335 0.000 1.085 7 F HN -0.092 nan 8.300 nan 0.000 0.584 8 N N 5.681 124.040 118.700 -0.568 0.000 2.439 8 N HA 0.019 4.801 4.740 0.070 0.000 0.243 8 N C -0.081 175.293 175.510 -0.225 0.000 1.088 8 N CA 0.003 52.889 53.050 -0.274 0.000 0.940 8 N CB -0.100 38.268 38.487 -0.198 0.000 1.180 8 N HN 0.597 nan 8.380 nan 0.000 0.505 9 Y N 1.484 121.888 120.300 0.174 0.000 2.583 9 Y HA 0.130 4.723 4.550 0.072 0.000 0.293 9 Y C 1.886 177.834 175.900 0.080 0.000 1.157 9 Y CA 0.461 58.712 58.100 0.252 0.000 1.315 9 Y CB 0.161 38.835 38.460 0.357 0.000 1.021 9 Y HN 0.657 nan 8.280 nan 0.000 0.536 10 A N -0.925 121.955 122.820 0.100 0.000 2.337 10 A HA 0.213 4.574 4.320 0.070 0.000 0.227 10 A C 0.880 178.346 177.584 -0.196 0.000 1.259 10 A CA 0.557 52.567 52.037 -0.046 0.000 0.870 10 A CB -0.196 18.795 19.000 -0.016 0.000 0.927 10 A HN 0.196 nan 8.150 nan 0.000 0.497 11 T N -1.899 112.488 114.554 -0.280 0.000 2.883 11 T HA 0.564 4.956 4.350 0.070 0.000 0.296 11 T C -1.572 172.773 174.700 -0.592 0.000 1.117 11 T CA -0.427 61.412 62.100 -0.434 0.000 1.006 11 T CB 0.655 69.285 68.868 -0.396 0.000 1.191 11 T HN 0.106 nan 8.240 nan 0.000 0.508 12 Y N 2.448 122.583 120.300 -0.275 0.000 2.310 12 Y HA 0.470 5.061 4.550 0.068 0.000 0.326 12 Y C 1.166 176.802 175.900 -0.440 0.000 1.151 12 Y CA -0.383 57.602 58.100 -0.192 0.000 1.195 12 Y CB 0.727 39.235 38.460 0.081 0.000 1.210 12 Y HN 0.507 nan 8.280 nan 0.000 0.483 13 H N -0.240 118.885 119.070 0.091 0.000 2.771 13 H HA 0.389 4.986 4.556 0.069 0.000 0.367 13 H C -0.121 175.163 175.328 -0.073 0.000 1.172 13 H CA -0.688 55.359 56.048 -0.003 0.000 1.186 13 H CB 1.892 31.667 29.762 0.023 0.000 1.790 13 H HN 0.639 nan 8.280 nan 0.000 0.556 14 T N -1.312 113.178 114.554 -0.106 0.000 2.824 14 T HA 0.085 4.477 4.350 0.070 0.000 0.277 14 T C 1.457 176.089 174.700 -0.113 0.000 0.975 14 T CA -0.867 60.905 62.100 -0.547 0.000 0.966 14 T CB 0.831 69.413 68.868 -0.477 0.000 1.054 14 T HN 0.340 nan 8.240 nan 0.000 0.533 15 L N 0.670 121.803 121.223 -0.149 0.000 2.012 15 L HA -0.110 4.272 4.340 0.070 0.000 0.210 15 L C 1.833 178.580 176.870 -0.206 0.000 1.073 15 L CA 2.441 57.249 54.840 -0.053 0.000 0.748 15 L CB -1.681 40.299 42.059 -0.131 0.000 0.891 15 L HN 0.797 nan 8.230 nan 0.000 0.431 16 D N -0.116 120.202 120.400 -0.137 0.000 2.116 16 D HA -0.242 4.440 4.640 0.070 0.000 0.193 16 D C 2.000 178.355 176.300 0.092 0.000 0.998 16 D CA 1.684 55.671 54.000 -0.022 0.000 0.836 16 D CB -0.076 40.716 40.800 -0.013 0.000 0.951 16 D HN 0.495 nan 8.370 nan 0.000 0.449 17 E N 0.253 120.504 120.200 0.084 0.000 2.058 17 E HA -0.174 4.218 4.350 0.070 0.000 0.194 17 E C 2.273 179.018 176.600 0.241 0.000 0.997 17 E CA 0.772 57.265 56.400 0.156 0.000 0.801 17 E CB -0.173 29.606 29.700 0.133 0.000 0.746 17 E HN 0.365 nan 8.360 nan 0.000 0.450 18 I N 0.201 120.902 120.570 0.218 0.000 2.286 18 I HA -0.260 3.951 4.170 0.070 0.000 0.248 18 I C 2.142 178.495 176.117 0.392 0.000 1.115 18 I CA 0.911 62.347 61.300 0.227 0.000 1.392 18 I CB -0.215 37.894 38.000 0.182 0.000 1.065 18 I HN 0.112 nan 8.210 nan 0.000 0.418 19 Y N 1.141 121.529 120.300 0.147 0.000 2.200 19 Y HA -0.231 4.339 4.550 0.034 0.000 0.290 19 Y C 2.430 178.370 175.900 0.067 0.000 1.137 19 Y CA 0.812 58.996 58.100 0.140 0.000 1.163 19 Y CB -0.919 37.654 38.460 0.189 0.000 0.988 19 Y HN 0.217 nan 8.280 nan 0.000 0.518 20 D N -0.624 119.927 120.400 0.253 0.000 2.117 20 D HA -0.208 4.474 4.640 0.070 0.000 0.197 20 D C 2.146 178.484 176.300 0.063 0.000 0.987 20 D CA 1.102 55.179 54.000 0.128 0.000 0.829 20 D CB -0.816 40.061 40.800 0.128 0.000 0.961 20 D HN 0.326 nan 8.370 nan 0.000 0.460 21 F N 1.095 121.011 119.950 -0.057 0.000 2.126 21 F HA -0.205 4.361 4.527 0.064 0.000 0.299 21 F C 2.299 177.978 175.800 -0.202 0.000 1.096 21 F CA 1.269 59.124 58.000 -0.242 0.000 1.255 21 F CB -0.240 38.398 39.000 -0.604 0.000 0.997 21 F HN -0.152 nan 8.300 nan 0.000 0.479 22 M N 0.259 119.810 119.600 -0.082 0.000 2.082 22 M HA -0.265 4.257 4.480 0.070 0.000 0.258 22 M C 1.802 177.907 176.300 -0.325 0.000 1.069 22 M CA 2.115 57.288 55.300 -0.213 0.000 1.102 22 M CB -0.642 31.857 32.600 -0.168 0.000 1.336 22 M HN 0.090 nan 8.290 nan 0.000 0.404 23 D N 0.318 120.566 120.400 -0.254 0.000 2.144 23 D HA -0.070 4.612 4.640 0.070 0.000 0.200 23 D C 2.109 178.268 176.300 -0.235 0.000 0.978 23 D CA 1.120 54.984 54.000 -0.228 0.000 0.833 23 D CB -0.307 40.397 40.800 -0.159 0.000 0.961 23 D HN 0.343 nan 8.370 nan 0.000 0.470 24 L N 0.181 121.241 121.223 -0.271 0.000 1.989 24 L HA -0.186 4.195 4.340 0.070 0.000 0.211 24 L C 2.479 179.164 176.870 -0.308 0.000 1.071 24 L CA 0.597 55.279 54.840 -0.263 0.000 0.749 24 L CB -0.414 41.497 42.059 -0.246 0.000 0.890 24 L HN 0.070 nan 8.230 nan 0.000 0.431 25 L N -0.418 120.521 121.223 -0.473 0.000 2.013 25 L HA -0.217 4.165 4.340 0.070 0.000 0.212 25 L C 2.364 179.117 176.870 -0.195 0.000 1.073 25 L CA 1.712 56.330 54.840 -0.370 0.000 0.753 25 L CB -0.357 41.367 42.059 -0.559 0.000 0.890 25 L HN -0.026 nan 8.230 nan 0.000 0.432 26 V N -0.554 119.216 119.914 -0.239 0.000 2.358 26 V HA -0.229 3.932 4.120 0.070 0.000 0.246 26 V C 2.717 178.720 176.094 -0.150 0.000 1.047 26 V CA 1.440 63.626 62.300 -0.190 0.000 1.035 26 V CB -1.451 30.242 31.823 -0.217 0.000 0.658 26 V HN 0.569 nan 8.190 nan 0.000 0.452 27 A N 0.109 122.832 122.820 -0.162 0.000 1.902 27 A HA -0.243 4.119 4.320 0.070 0.000 0.217 27 A C 2.174 179.660 177.584 -0.162 0.000 1.181 27 A CA 1.956 53.907 52.037 -0.142 0.000 0.623 27 A CB -0.444 18.476 19.000 -0.133 0.000 0.818 27 A HN 0.635 nan 8.150 nan 0.000 0.443 28 E N -1.320 118.754 120.200 -0.209 0.000 2.216 28 E HA -0.061 4.331 4.350 0.070 0.000 0.192 28 E C -0.049 176.208 176.600 -0.570 0.000 0.988 28 E CA 0.779 56.955 56.400 -0.373 0.000 0.834 28 E CB 0.016 29.473 29.700 -0.404 0.000 0.772 28 E HN 0.704 nan 8.360 nan 0.000 0.479 29 H N -0.687 118.328 119.070 -0.091 0.000 2.712 29 H HA 0.117 4.714 4.556 0.068 0.000 0.226 29 H C -1.961 173.312 175.328 -0.092 0.000 1.422 29 H CA -1.293 54.715 56.048 -0.067 0.000 1.270 29 H CB 0.796 30.532 29.762 -0.043 0.000 1.891 29 H HN 0.100 nan 8.280 nan 0.000 0.518 30 P HA -0.173 nan 4.420 nan 0.000 0.217 30 P C 1.219 178.492 177.300 -0.046 0.000 1.148 30 P CA 1.143 64.211 63.100 -0.053 0.000 0.828 30 P CB 0.614 32.277 31.700 -0.061 0.000 0.783 31 Q N -1.594 118.194 119.800 -0.021 0.000 2.451 31 Q HA 0.088 4.469 4.340 0.070 0.000 0.206 31 Q C 1.707 177.675 176.000 -0.055 0.000 0.947 31 Q CA 0.472 56.257 55.803 -0.030 0.000 0.937 31 Q CB -0.428 28.306 28.738 -0.008 0.000 1.025 31 Q HN 0.207 nan 8.270 nan 0.000 0.511 32 L N -1.824 119.369 121.223 -0.050 0.000 2.653 32 L HA 0.330 4.712 4.340 0.070 0.000 0.230 32 L C -0.205 176.576 176.870 -0.149 0.000 1.055 32 L CA 0.193 54.976 54.840 -0.095 0.000 0.880 32 L CB 1.156 43.185 42.059 -0.051 0.000 1.195 32 L HN -0.039 nan 8.230 nan 0.000 0.492 33 V N -0.314 119.483 119.914 -0.196 0.000 2.735 33 V HA 0.792 4.954 4.120 0.070 0.000 0.310 33 V C -1.024 174.892 176.094 -0.297 0.000 1.061 33 V CA -0.160 61.893 62.300 -0.411 0.000 0.913 33 V CB 2.075 33.542 31.823 -0.593 0.000 1.005 33 V HN 0.204 nan 8.190 nan 0.000 0.428 34 S N 5.323 120.832 115.700 -0.319 0.000 2.548 34 S HA 0.571 5.083 4.470 0.070 0.000 0.286 34 S C -1.030 173.438 174.600 -0.220 0.000 1.098 34 S CA -0.815 57.261 58.200 -0.207 0.000 0.930 34 S CB 1.792 64.919 63.200 -0.122 0.000 1.070 34 S HN 0.900 nan 8.310 nan 0.000 0.480 35 K N 2.763 123.049 120.400 -0.190 0.000 2.293 35 K HA 0.565 4.926 4.320 0.070 0.000 0.267 35 K C -1.351 175.190 176.600 -0.099 0.000 1.010 35 K CA -0.511 55.652 56.287 -0.207 0.000 0.875 35 K CB 0.367 32.653 32.500 -0.357 0.000 1.106 35 K HN 0.603 nan 8.250 nan 0.000 0.450 36 L N 3.276 124.497 121.223 -0.004 0.000 2.334 36 L HA 0.420 4.802 4.340 0.070 0.000 0.273 36 L C -0.326 176.639 176.870 0.158 0.000 1.013 36 L CA -0.966 53.923 54.840 0.082 0.000 0.816 36 L CB 1.876 44.004 42.059 0.116 0.000 1.278 36 L HN 0.637 nan 8.230 nan 0.000 0.431 37 Q N 2.851 122.754 119.800 0.172 0.000 2.394 37 Q HA 0.332 4.714 4.340 0.070 0.000 0.259 37 Q C 0.342 176.378 176.000 0.061 0.000 1.021 37 Q CA -0.366 55.530 55.803 0.155 0.000 0.805 37 Q CB 1.387 30.220 28.738 0.158 0.000 1.226 37 Q HN 0.802 nan 8.270 nan 0.000 0.476 38 I N 0.152 120.728 120.570 0.010 0.000 3.793 38 I HA 0.531 4.742 4.170 0.070 0.000 0.315 38 I C 0.568 176.709 176.117 0.040 0.000 1.275 38 I CA 0.080 61.390 61.300 0.017 0.000 1.214 38 I CB 0.461 38.414 38.000 -0.077 0.000 1.018 38 I HN 0.529 nan 8.210 nan 0.000 0.439 39 G N 1.094 109.897 108.800 0.006 0.000 2.321 39 G HA2 0.487 4.489 3.960 0.070 0.000 0.296 39 G HA3 0.487 4.489 3.960 0.070 0.000 0.296 39 G C -1.611 173.266 174.900 -0.038 0.000 1.287 39 G CA -1.142 43.958 45.100 -0.000 0.000 0.846 39 G HN 0.155 nan 8.290 nan 0.000 0.508 40 R N 0.142 120.630 120.500 -0.020 0.000 2.575 40 R HA 0.641 5.023 4.340 0.070 0.000 0.293 40 R C 0.487 176.791 176.300 0.006 0.000 0.983 40 R CA -0.391 55.694 56.100 -0.025 0.000 0.887 40 R CB 2.052 32.336 30.300 -0.026 0.000 1.184 40 R HN 0.869 nan 8.270 nan 0.000 0.445 41 S N 1.365 117.081 115.700 0.027 0.000 2.606 41 S HA -0.068 4.444 4.470 0.070 0.000 0.257 41 S C 1.111 175.757 174.600 0.075 0.000 1.327 41 S CA -0.360 57.886 58.200 0.077 0.000 0.984 41 S CB 0.359 63.626 63.200 0.111 0.000 0.941 41 S HN 0.724 nan 8.310 nan 0.000 0.576 42 Y N 1.241 121.557 120.300 0.026 0.000 2.151 42 Y HA -0.135 4.459 4.550 0.073 0.000 0.284 42 Y C 1.933 177.843 175.900 0.017 0.000 1.166 42 Y CA 2.278 60.389 58.100 0.018 0.000 1.163 42 Y CB -0.301 38.172 38.460 0.021 0.000 0.974 42 Y HN 0.818 nan 8.280 nan 0.000 0.511 43 E N -0.658 119.558 120.200 0.027 0.000 2.403 43 E HA 0.191 4.583 4.350 0.070 0.000 0.188 43 E C 1.266 177.845 176.600 -0.035 0.000 1.056 43 E CA 0.395 56.780 56.400 -0.025 0.000 0.892 43 E CB -0.139 29.611 29.700 0.084 0.000 1.049 43 E HN 0.630 nan 8.360 nan 0.000 0.465 44 G N 2.419 111.188 108.800 -0.053 0.000 2.155 44 G HA2 -0.355 3.646 3.960 0.070 0.000 0.257 44 G HA3 -0.355 3.646 3.960 0.070 0.000 0.257 44 G C 0.193 175.093 174.900 0.000 0.000 0.983 44 G CA -0.012 45.067 45.100 -0.034 0.000 0.676 44 G HN 0.233 nan 8.290 nan 0.000 0.528 45 R N 1.160 121.677 120.500 0.029 0.000 2.438 45 R HA 0.380 4.762 4.340 0.070 0.000 0.287 45 R C -2.155 174.150 176.300 0.008 0.000 1.077 45 R CA -1.500 54.634 56.100 0.057 0.000 1.034 45 R CB 0.544 30.902 30.300 0.098 0.000 0.993 45 R HN 0.146 nan 8.270 nan 0.000 0.459 46 P HA -0.016 nan 4.420 nan 0.000 0.266 46 P C -0.430 176.631 177.300 -0.398 0.000 1.195 46 P CA 0.508 63.395 63.100 -0.356 0.000 0.768 46 P CB 0.549 31.855 31.700 -0.658 0.000 0.838 47 I N 3.706 124.056 120.570 -0.366 0.000 2.354 47 I HA 0.259 4.471 4.170 0.070 0.000 0.286 47 I C -0.368 175.622 176.117 -0.212 0.000 1.007 47 I CA -0.707 60.489 61.300 -0.173 0.000 1.167 47 I CB 0.522 38.506 38.000 -0.027 0.000 1.320 47 I HN 0.239 nan 8.210 nan 0.000 0.458 48 Y N 5.155 125.426 120.300 -0.047 0.000 2.409 48 Y HA 0.626 5.207 4.550 0.051 0.000 0.339 48 Y C -0.007 175.866 175.900 -0.044 0.000 1.033 48 Y CA -1.135 56.904 58.100 -0.101 0.000 1.094 48 Y CB 1.814 40.127 38.460 -0.245 0.000 1.210 48 Y HN 0.115 nan 8.280 nan 0.000 0.456 49 V N 4.435 124.435 119.914 0.143 0.000 2.604 49 V HA 0.435 4.597 4.120 0.070 0.000 0.305 49 V C -0.538 175.588 176.094 0.054 0.000 1.043 49 V CA -1.005 61.351 62.300 0.093 0.000 0.888 49 V CB 2.086 33.959 31.823 0.083 0.000 0.995 49 V HN 0.585 nan 8.190 nan 0.000 0.429 50 L N 4.563 125.810 121.223 0.040 0.000 2.296 50 L HA 0.566 4.948 4.340 0.070 0.000 0.286 50 L C -0.026 176.752 176.870 -0.153 0.000 1.023 50 L CA -0.428 54.340 54.840 -0.121 0.000 0.812 50 L CB 1.539 43.533 42.059 -0.108 0.000 1.223 50 L HN 0.584 nan 8.230 nan 0.000 0.421 51 K N 4.107 124.307 120.400 -0.334 0.000 2.293 51 K HA 0.437 4.799 4.320 0.070 0.000 0.267 51 K C -1.433 174.859 176.600 -0.514 0.000 1.010 51 K CA -0.493 55.537 56.287 -0.428 0.000 0.875 51 K CB 0.772 33.051 32.500 -0.369 0.000 1.106 51 K HN 0.227 nan 8.250 nan 0.000 0.450 52 F N 2.273 122.065 119.950 -0.263 0.000 2.404 52 F HA 0.363 4.933 4.527 0.071 0.000 0.354 52 F C 0.492 176.134 175.800 -0.263 0.000 1.122 52 F CA -0.341 57.543 58.000 -0.193 0.000 1.080 52 F CB 1.870 40.807 39.000 -0.106 0.000 1.131 52 F HN 0.398 nan 8.300 nan 0.000 0.471 53 S N 0.651 116.279 115.700 -0.120 0.000 2.537 53 S HA 0.417 4.928 4.470 0.070 0.000 0.271 53 S C 0.269 174.762 174.600 -0.177 0.000 1.148 53 S CA -0.165 57.946 58.200 -0.148 0.000 0.868 53 S CB 1.378 64.503 63.200 -0.125 0.000 1.115 53 S HN 0.736 nan 8.310 nan 0.000 0.461 54 T N 0.347 114.789 114.554 -0.186 0.000 3.069 54 T HA 0.622 5.014 4.350 0.070 0.000 0.252 54 T C 1.070 175.715 174.700 -0.091 0.000 1.053 54 T CA 0.850 62.840 62.100 -0.183 0.000 0.964 54 T CB -0.135 68.598 68.868 -0.225 0.000 1.005 54 T HN 1.691 nan 8.240 nan 0.000 0.532 55 G N -0.273 108.485 108.800 -0.071 0.000 2.260 55 G HA2 0.464 4.466 3.960 0.070 0.000 0.250 55 G HA3 0.464 4.466 3.960 0.070 0.000 0.250 55 G C 0.073 174.958 174.900 -0.025 0.000 1.340 55 G CA -0.115 44.961 45.100 -0.039 0.000 1.056 55 G HN 1.689 nan 8.290 nan 0.000 0.471 56 G N -1.846 106.945 108.800 -0.016 0.000 2.795 56 G HA2 0.280 4.281 3.960 0.070 0.000 0.664 56 G HA3 0.280 4.281 3.960 0.070 0.000 0.664 56 G C 0.972 175.869 174.900 -0.005 0.000 1.381 56 G CA 0.716 45.810 45.100 -0.009 0.000 0.853 56 G HN 2.035 nan 8.290 nan 0.000 0.545 57 S N -0.102 115.593 115.700 -0.009 0.000 2.315 57 S HA 0.126 4.637 4.470 0.070 0.000 0.211 57 S C 1.097 175.682 174.600 -0.025 0.000 1.029 57 S CA 1.382 59.573 58.200 -0.015 0.000 0.956 57 S CB 0.086 63.273 63.200 -0.023 0.000 0.918 57 S HN 1.149 nan 8.310 nan 0.000 0.470 58 N N 0.796 119.470 118.700 -0.043 0.000 2.716 58 N HA 0.283 5.064 4.740 0.070 0.000 0.245 58 N C -1.091 174.397 175.510 -0.037 0.000 1.495 58 N CA -0.145 52.844 53.050 -0.102 0.000 0.759 58 N CB 0.580 38.941 38.487 -0.209 0.000 1.261 58 N HN 0.100 nan 8.380 nan 0.000 0.515 59 R N 1.019 121.537 120.500 0.029 0.000 2.694 59 R HA 0.264 4.646 4.340 0.070 0.000 0.268 59 R C -2.146 174.215 176.300 0.101 0.000 1.061 59 R CA -1.299 54.832 56.100 0.051 0.000 1.133 59 R CB 0.168 30.494 30.300 0.043 0.000 1.020 59 R HN 0.319 nan 8.270 nan 0.000 0.475 60 P HA -0.002 nan 4.420 nan 0.000 0.265 60 P C -1.245 176.109 177.300 0.090 0.000 1.193 60 P CA 0.309 63.460 63.100 0.084 0.000 0.765 60 P CB 0.873 32.618 31.700 0.075 0.000 0.823 61 A N 3.629 126.466 122.820 0.029 0.000 2.435 61 A HA 0.788 5.149 4.320 0.070 0.000 0.296 61 A C -0.944 176.823 177.584 0.306 0.000 1.147 61 A CA -0.660 51.432 52.037 0.092 0.000 0.775 61 A CB 1.148 20.121 19.000 -0.046 0.000 1.340 61 A HN 0.369 nan 8.150 nan 0.000 0.427 62 I N 0.860 121.709 120.570 0.464 0.000 2.406 62 I HA 0.266 4.478 4.170 0.070 0.000 0.290 62 I C -0.724 175.825 176.117 0.721 0.000 0.999 62 I CA -0.375 61.238 61.300 0.522 0.000 1.124 62 I CB 1.295 39.472 38.000 0.295 0.000 1.289 62 I HN 0.810 nan 8.210 nan 0.000 0.441 63 W N 8.523 130.115 121.300 0.487 0.000 2.433 63 W HA 0.654 5.354 4.660 0.067 0.000 0.315 63 W C -1.677 174.874 176.519 0.054 0.000 1.087 63 W CA -0.593 56.870 57.345 0.196 0.000 1.205 63 W CB 1.566 30.848 29.460 -0.297 0.000 1.288 63 W HN 0.349 nan 8.180 nan 0.000 0.504 64 I N 5.583 125.630 120.570 -0.871 0.000 2.534 64 I HA 0.125 4.337 4.170 0.070 0.000 0.286 64 I C -1.200 174.488 176.117 -0.715 0.000 1.094 64 I CA -0.583 60.426 61.300 -0.486 0.000 1.055 64 I CB 2.112 40.092 38.000 -0.033 0.000 1.225 64 I HN 0.330 nan 8.210 nan 0.000 0.435 65 D N 6.516 126.716 120.400 -0.333 0.000 2.457 65 D HA 0.816 5.497 4.640 0.070 0.000 0.240 65 D C -1.099 175.223 176.300 0.036 0.000 1.041 65 D CA -0.492 53.468 54.000 -0.066 0.000 0.861 65 D CB 2.210 43.189 40.800 0.298 0.000 1.394 65 D HN 0.244 nan 8.370 nan 0.000 0.473 66 L N 0.496 121.733 121.223 0.024 0.000 2.376 66 L HA 0.745 5.126 4.340 0.070 0.000 0.258 66 L C 1.095 177.958 176.870 -0.012 0.000 1.013 66 L CA -0.691 54.148 54.840 -0.001 0.000 0.822 66 L CB 2.088 44.133 42.059 -0.023 0.000 1.388 66 L HN 0.819 nan 8.230 nan 0.000 0.413 67 G N 0.634 109.415 108.800 -0.031 0.000 2.225 67 G HA2 -0.307 3.694 3.960 0.070 0.000 0.267 67 G HA3 -0.307 3.694 3.960 0.070 0.000 0.267 67 G C 0.867 175.790 174.900 0.038 0.000 1.024 67 G CA 0.882 45.985 45.100 0.004 0.000 0.784 67 G HN 0.707 nan 8.290 nan 0.000 0.507 68 I N -0.765 119.786 120.570 -0.032 0.000 2.361 68 I HA -0.043 4.169 4.170 0.070 0.000 0.251 68 I C 1.249 177.372 176.117 0.011 0.000 1.133 68 I CA 1.079 62.376 61.300 -0.005 0.000 1.413 68 I CB 0.094 38.083 38.000 -0.018 0.000 1.073 68 I HN 0.457 nan 8.210 nan 0.000 0.424 69 H N -0.430 118.692 119.070 0.086 0.000 2.661 69 H HA 0.139 4.737 4.556 0.069 0.000 0.290 69 H C 1.534 176.944 175.328 0.136 0.000 1.082 69 H CA 0.008 56.116 56.048 0.101 0.000 1.234 69 H CB 0.973 30.801 29.762 0.110 0.000 1.387 69 H HN 0.191 nan 8.280 nan 0.000 0.476 70 S N 3.576 119.478 115.700 0.336 0.000 2.389 70 S HA -0.380 4.132 4.470 0.070 0.000 0.231 70 S C 2.018 176.919 174.600 0.503 0.000 1.052 70 S CA 1.730 60.196 58.200 0.444 0.000 1.053 70 S CB -0.208 63.305 63.200 0.521 0.000 0.886 70 S HN 0.785 nan 8.310 nan 0.000 0.456 71 R N 1.865 122.508 120.500 0.239 0.000 2.237 71 R HA 0.078 4.460 4.340 0.070 0.000 0.219 71 R C 0.479 176.843 176.300 0.108 0.000 1.080 71 R CA 1.173 57.291 56.100 0.030 0.000 0.995 71 R CB -0.654 29.456 30.300 -0.317 0.000 0.875 71 R HN 0.490 nan 8.270 nan 0.000 0.462 72 E N 1.025 121.392 120.200 0.278 0.000 2.515 72 E HA -0.039 4.353 4.350 0.070 0.000 0.315 72 E C -0.228 176.645 176.600 0.455 0.000 1.523 72 E CA -0.508 56.136 56.400 0.407 0.000 1.704 72 E CB -0.095 29.840 29.700 0.392 0.000 1.395 72 E HN 0.348 nan 8.360 nan 0.000 0.490 73 W N 0.467 121.849 121.300 0.137 0.000 2.313 73 W HA -0.227 4.478 4.660 0.075 0.000 0.293 73 W C 1.832 178.484 176.519 0.221 0.000 1.216 73 W CA 0.391 57.794 57.345 0.096 0.000 1.223 73 W CB -0.534 28.737 29.460 -0.315 0.000 1.138 73 W HN 0.410 nan 8.180 nan 0.000 0.535 74 I N 1.051 121.900 120.570 0.465 0.000 2.335 74 I HA -0.273 3.939 4.170 0.070 0.000 0.251 74 I C 2.581 178.835 176.117 0.229 0.000 1.129 74 I CA 2.405 63.951 61.300 0.410 0.000 1.402 74 I CB -1.076 37.116 38.000 0.319 0.000 1.069 74 I HN 0.065 nan 8.210 nan 0.000 0.424 75 T N -2.201 112.471 114.554 0.196 0.000 2.812 75 T HA -0.189 4.203 4.350 0.070 0.000 0.264 75 T C 1.830 176.529 174.700 -0.001 0.000 1.042 75 T CA 1.347 63.491 62.100 0.072 0.000 1.140 75 T CB -0.486 68.432 68.868 0.084 0.000 0.870 75 T HN 0.352 nan 8.240 nan 0.000 0.445 76 Q N 1.418 121.229 119.800 0.018 0.000 2.119 76 Q HA 0.280 4.662 4.340 0.070 0.000 0.201 76 Q C 2.708 178.698 176.000 -0.017 0.000 0.972 76 Q CA 1.617 57.368 55.803 -0.086 0.000 0.847 76 Q CB -0.749 27.806 28.738 -0.305 0.000 0.903 76 Q HN 0.734 nan 8.270 nan 0.000 0.433 77 A N -0.065 122.819 122.820 0.107 0.000 1.877 77 A HA -0.193 4.169 4.320 0.070 0.000 0.216 77 A C 2.238 179.829 177.584 0.013 0.000 1.186 77 A CA 1.953 54.068 52.037 0.131 0.000 0.620 77 A CB -0.973 18.160 19.000 0.221 0.000 0.822 77 A HN 0.364 nan 8.150 nan 0.000 0.443 78 T N -0.278 114.217 114.554 -0.098 0.000 2.867 78 T HA 0.013 4.405 4.350 0.070 0.000 0.268 78 T C 1.905 176.282 174.700 -0.538 0.000 1.057 78 T CA 1.189 63.075 62.100 -0.356 0.000 1.136 78 T CB -0.494 68.095 68.868 -0.465 0.000 0.874 78 T HN 0.594 nan 8.240 nan 0.000 0.466 79 G N 1.303 109.912 108.800 -0.319 0.000 2.459 79 G HA2 -0.192 3.809 3.960 0.070 0.000 0.217 79 G HA3 -0.192 3.809 3.960 0.070 0.000 0.217 79 G C 1.667 176.495 174.900 -0.121 0.000 1.183 79 G CA 0.955 45.932 45.100 -0.206 0.000 0.776 79 G HN 0.434 nan 8.290 nan 0.000 0.552 80 V N -0.573 119.262 119.914 -0.133 0.000 2.407 80 V HA -0.141 4.021 4.120 0.070 0.000 0.248 80 V C 2.226 178.243 176.094 -0.128 0.000 1.055 80 V CA 1.737 63.864 62.300 -0.287 0.000 1.049 80 V CB -0.563 30.930 31.823 -0.552 0.000 0.662 80 V HN 0.602 nan 8.190 nan 0.000 0.455 81 W N 0.087 121.273 121.300 -0.191 0.000 2.355 81 W HA -0.180 4.521 4.660 0.068 0.000 0.309 81 W C 2.256 178.598 176.519 -0.295 0.000 1.206 81 W CA 1.516 58.722 57.345 -0.231 0.000 1.284 81 W CB -0.329 29.015 29.460 -0.192 0.000 1.145 81 W HN 0.211 nan 8.180 nan 0.000 0.502 82 F N 0.699 120.472 119.950 -0.295 0.000 2.126 82 F HA -0.179 4.390 4.527 0.070 0.000 0.299 82 F C 2.531 177.374 175.800 -1.595 0.000 1.096 82 F CA 1.477 58.954 58.000 -0.872 0.000 1.255 82 F CB -1.745 36.910 39.000 -0.575 0.000 0.997 82 F HN 0.005 nan 8.300 nan 0.000 0.479 83 A N -0.304 122.104 122.820 -0.687 0.000 1.908 83 A HA -0.266 4.096 4.320 0.070 0.000 0.218 83 A C 2.241 179.669 177.584 -0.259 0.000 1.181 83 A CA 2.208 54.045 52.037 -0.334 0.000 0.627 83 A CB -0.648 18.519 19.000 0.278 0.000 0.818 83 A HN 0.257 nan 8.150 nan 0.000 0.445 84 K N 0.162 120.389 120.400 -0.288 0.000 2.031 84 K HA -0.101 4.261 4.320 0.070 0.000 0.205 84 K C 1.958 178.194 176.600 -0.606 0.000 1.049 84 K CA 1.883 57.980 56.287 -0.317 0.000 0.939 84 K CB -0.282 32.001 32.500 -0.362 0.000 0.717 84 K HN 0.228 nan 8.250 nan 0.000 0.438 85 K N -0.020 119.773 120.400 -1.011 0.000 2.074 85 K HA -0.126 4.236 4.320 0.070 0.000 0.209 85 K C 1.766 177.843 176.600 -0.872 0.000 1.048 85 K CA 1.724 57.299 56.287 -1.186 0.000 0.926 85 K CB -0.537 30.926 32.500 -1.728 0.000 0.713 85 K HN 0.140 nan 8.250 nan 0.000 0.444 86 F N 0.780 120.223 119.950 -0.844 0.000 2.134 86 F HA -0.145 4.423 4.527 0.069 0.000 0.299 86 F C 2.494 178.164 175.800 -0.218 0.000 1.097 86 F CA 1.693 59.288 58.000 -0.674 0.000 1.264 86 F CB -1.754 36.771 39.000 -0.791 0.000 1.001 86 F HN 0.263 nan 8.300 nan 0.000 0.479 87 T N -2.493 112.007 114.554 -0.090 0.000 2.951 87 T HA -0.104 4.287 4.350 0.070 0.000 0.268 87 T C 1.655 176.234 174.700 -0.201 0.000 1.073 87 T CA 1.297 63.252 62.100 -0.242 0.000 1.134 87 T CB -0.378 68.069 68.868 -0.702 0.000 0.884 87 T HN 0.344 nan 8.240 nan 0.000 0.479 88 E N 1.219 121.292 120.200 -0.212 0.000 2.051 88 E HA -0.005 4.387 4.350 0.070 0.000 0.189 88 E C 2.070 178.624 176.600 -0.077 0.000 0.979 88 E CA 0.808 57.113 56.400 -0.159 0.000 0.803 88 E CB -0.117 29.428 29.700 -0.258 0.000 0.761 88 E HN 0.373 nan 8.360 nan 0.000 0.451 89 N N 0.001 118.643 118.700 -0.097 0.000 2.459 89 N HA -0.090 4.691 4.740 0.070 0.000 0.181 89 N C -0.186 175.494 175.510 0.284 0.000 1.046 89 N CA 0.283 53.359 53.050 0.043 0.000 0.904 89 N CB -0.102 38.320 38.487 -0.107 0.000 0.964 89 N HN 0.120 nan 8.380 nan 0.000 0.444 90 Y N 0.610 121.053 120.300 0.238 0.000 2.569 90 Y HA 0.284 4.877 4.550 0.071 0.000 0.332 90 Y C 1.508 177.462 175.900 0.091 0.000 1.120 90 Y CA 0.602 58.824 58.100 0.203 0.000 1.416 90 Y CB -0.048 38.499 38.460 0.145 0.000 1.210 90 Y HN 0.272 nan 8.280 nan 0.000 0.528 91 G N 4.269 112.679 108.800 -0.650 0.000 2.199 91 G HA2 -0.271 3.731 3.960 0.070 0.000 0.254 91 G HA3 -0.271 3.731 3.960 0.070 0.000 0.254 91 G C 0.845 175.634 174.900 -0.186 0.000 0.982 91 G CA 0.590 45.403 45.100 -0.478 0.000 0.632 91 G HN 0.546 nan 8.290 nan 0.000 0.529 92 Q N -0.589 119.160 119.800 -0.086 0.000 2.462 92 Q HA 0.145 4.527 4.340 0.070 0.000 0.224 92 Q C 0.893 176.894 176.000 0.002 0.000 0.911 92 Q CA 0.691 56.477 55.803 -0.028 0.000 0.925 92 Q CB -0.037 28.698 28.738 -0.005 0.000 1.063 92 Q HN 0.527 nan 8.270 nan 0.000 0.572 93 N N 3.309 122.040 118.700 0.052 0.000 2.420 93 N HA 0.092 4.874 4.740 0.070 0.000 0.249 93 N C -1.870 173.683 175.510 0.072 0.000 1.033 93 N CA -1.635 51.473 53.050 0.098 0.000 0.944 93 N CB 1.348 39.953 38.487 0.198 0.000 1.113 93 N HN -0.197 nan 8.380 nan 0.000 0.502 94 P HA -0.203 nan 4.420 nan 0.000 0.216 94 P C 1.058 178.365 177.300 0.010 0.000 1.154 94 P CA 1.104 64.203 63.100 -0.003 0.000 0.865 94 P CB 0.290 31.986 31.700 -0.007 0.000 0.789 95 S N -1.642 114.084 115.700 0.045 0.000 2.357 95 S HA -0.113 4.399 4.470 0.070 0.000 0.221 95 S C 1.766 176.417 174.600 0.084 0.000 1.031 95 S CA 0.540 58.765 58.200 0.041 0.000 0.982 95 S CB -1.001 62.215 63.200 0.027 0.000 0.853 95 S HN -0.005 nan 8.310 nan 0.000 0.458 96 F N 2.117 122.090 119.950 0.038 0.000 2.134 96 F HA -0.051 4.517 4.527 0.069 0.000 0.299 96 F C 2.690 178.550 175.800 0.101 0.000 1.097 96 F CA 2.151 60.209 58.000 0.097 0.000 1.264 96 F CB -1.128 38.026 39.000 0.256 0.000 1.001 96 F HN 0.301 nan 8.300 nan 0.000 0.479 97 T N -0.220 114.313 114.554 -0.035 0.000 2.746 97 T HA -0.181 4.211 4.350 0.070 0.000 0.267 97 T C 2.185 176.828 174.700 -0.096 0.000 1.039 97 T CA 1.587 63.611 62.100 -0.127 0.000 1.142 97 T CB -0.726 67.942 68.868 -0.334 0.000 0.866 97 T HN 0.339 nan 8.240 nan 0.000 0.444 98 A N 0.825 123.591 122.820 -0.089 0.000 1.940 98 A HA 0.046 4.408 4.320 0.070 0.000 0.219 98 A C 2.334 179.855 177.584 -0.105 0.000 1.176 98 A CA 1.678 53.672 52.037 -0.073 0.000 0.631 98 A CB -0.771 18.196 19.000 -0.054 0.000 0.814 98 A HN 0.661 nan 8.150 nan 0.000 0.446 99 I N -0.567 119.898 120.570 -0.176 0.000 2.113 99 I HA -0.238 3.974 4.170 0.070 0.000 0.238 99 I C 2.373 178.334 176.117 -0.260 0.000 1.070 99 I CA 1.168 62.340 61.300 -0.213 0.000 1.332 99 I CB -0.326 37.529 38.000 -0.240 0.000 1.044 99 I HN 0.260 nan 8.210 nan 0.000 0.402 100 L N 0.315 121.286 121.223 -0.419 0.000 2.191 100 L HA -0.228 4.154 4.340 0.070 0.000 0.212 100 L C 1.817 178.584 176.870 -0.171 0.000 1.103 100 L CA 1.167 55.794 54.840 -0.356 0.000 0.769 100 L CB -0.623 41.132 42.059 -0.508 0.000 0.908 100 L HN 0.335 nan 8.230 nan 0.000 0.438 101 D N -0.972 119.394 120.400 -0.056 0.000 2.269 101 D HA -0.089 4.593 4.640 0.070 0.000 0.208 101 D C 1.954 178.234 176.300 -0.034 0.000 0.963 101 D CA 0.932 54.932 54.000 -0.000 0.000 0.864 101 D CB 0.425 41.247 40.800 0.037 0.000 0.936 101 D HN 0.176 nan 8.370 nan 0.000 0.505 102 S N -1.284 114.383 115.700 -0.054 0.000 2.589 102 S HA 0.265 4.776 4.470 0.070 0.000 0.235 102 S C 0.696 175.278 174.600 -0.030 0.000 1.051 102 S CA -0.188 57.990 58.200 -0.038 0.000 0.978 102 S CB 1.369 64.549 63.200 -0.033 0.000 0.929 102 S HN 0.072 nan 8.310 nan 0.000 0.523 103 M N 1.301 120.871 119.600 -0.051 0.000 2.619 103 M HA 0.492 5.014 4.480 0.070 0.000 0.297 103 M C -1.812 174.461 176.300 -0.045 0.000 1.229 103 M CA -0.782 54.506 55.300 -0.019 0.000 0.860 103 M CB 1.819 34.418 32.600 -0.000 0.000 1.741 103 M HN -0.156 nan 8.290 nan 0.000 0.462 104 D N 1.592 122.000 120.400 0.014 0.000 2.268 104 D HA 0.689 5.371 4.640 0.070 0.000 0.249 104 D C -0.873 175.435 176.300 0.013 0.000 1.008 104 D CA -0.152 53.829 54.000 -0.031 0.000 0.939 104 D CB 1.813 42.608 40.800 -0.009 0.000 1.170 104 D HN 0.405 nan 8.370 nan 0.000 0.468 105 I N 0.985 121.507 120.570 -0.080 0.000 2.436 105 I HA 0.308 4.520 4.170 0.070 0.000 0.289 105 I C -0.817 175.321 176.117 0.035 0.000 1.010 105 I CA -0.760 60.562 61.300 0.037 0.000 1.098 105 I CB 1.167 39.070 38.000 -0.161 0.000 1.266 105 I HN 0.049 nan 8.210 nan 0.000 0.434 106 F N 6.804 126.949 119.950 0.325 0.000 2.388 106 F HA 0.510 5.077 4.527 0.067 0.000 0.358 106 F C -0.344 175.433 175.800 -0.039 0.000 1.122 106 F CA -0.643 57.527 58.000 0.282 0.000 1.056 106 F CB 1.531 40.897 39.000 0.611 0.000 1.155 106 F HN 0.247 nan 8.300 nan 0.000 0.461 107 L N 4.100 125.423 121.223 0.167 0.000 2.343 107 L HA 0.438 4.820 4.340 0.070 0.000 0.278 107 L C -0.615 176.247 176.870 -0.012 0.000 0.996 107 L CA -0.254 54.628 54.840 0.070 0.000 0.831 107 L CB 1.471 43.792 42.059 0.437 0.000 1.232 107 L HN 0.592 nan 8.230 nan 0.000 0.413 108 E N 4.779 124.864 120.200 -0.191 0.000 2.063 108 E HA 0.253 4.645 4.350 0.070 0.000 0.265 108 E C 0.500 177.103 176.600 0.005 0.000 0.919 108 E CA -0.184 56.183 56.400 -0.055 0.000 0.756 108 E CB 0.749 30.444 29.700 -0.009 0.000 1.120 108 E HN 0.795 nan 8.360 nan 0.000 0.414 109 I N 2.943 123.542 120.570 0.049 0.000 2.286 109 I HA -0.092 4.119 4.170 0.070 0.000 0.245 109 I C 0.471 176.575 176.117 -0.023 0.000 1.104 109 I CA 0.576 61.888 61.300 0.019 0.000 1.397 109 I CB 0.315 38.336 38.000 0.035 0.000 1.072 109 I HN 0.277 nan 8.210 nan 0.000 0.417 110 V N 1.053 120.989 119.914 0.036 0.000 2.276 110 V HA 0.137 4.298 4.120 0.070 0.000 0.268 110 V C 0.870 177.022 176.094 0.096 0.000 1.032 110 V CA -0.154 62.141 62.300 -0.008 0.000 0.810 110 V CB 0.530 32.330 31.823 -0.038 0.000 1.060 110 V HN 0.169 nan 8.190 nan 0.000 0.446 111 T N 1.293 115.903 114.554 0.092 0.000 2.915 111 T HA -0.096 4.296 4.350 0.070 0.000 0.269 111 T C 0.984 175.779 174.700 0.158 0.000 1.071 111 T CA 1.469 63.662 62.100 0.154 0.000 1.132 111 T CB -0.150 68.825 68.868 0.179 0.000 0.878 111 T HN 0.677 nan 8.240 nan 0.000 0.479 112 N N 0.896 119.690 118.700 0.157 0.000 2.790 112 N HA 0.139 4.921 4.740 0.070 0.000 0.256 112 N C -2.226 173.433 175.510 0.249 0.000 1.409 112 N CA -1.890 51.280 53.050 0.199 0.000 0.799 112 N CB 1.579 40.196 38.487 0.218 0.000 1.170 112 N HN -0.007 nan 8.380 nan 0.000 0.507 113 P HA -0.145 nan 4.420 nan 0.000 0.216 113 P C 0.500 177.963 177.300 0.272 0.000 1.153 113 P CA 1.310 64.560 63.100 0.251 0.000 0.848 113 P CB 0.294 32.117 31.700 0.204 0.000 0.787 114 N N -0.043 118.798 118.700 0.235 0.000 2.084 114 N HA -0.116 4.666 4.740 0.070 0.000 0.190 114 N C 2.227 177.894 175.510 0.262 0.000 1.030 114 N CA 1.229 54.407 53.050 0.215 0.000 0.849 114 N CB -0.729 37.873 38.487 0.190 0.000 1.012 114 N HN 0.180 nan 8.380 nan 0.000 0.423 115 G N 0.468 109.473 108.800 0.341 0.000 2.408 115 G HA2 -0.241 3.761 3.960 0.070 0.000 0.217 115 G HA3 -0.241 3.761 3.960 0.070 0.000 0.217 115 G C 1.246 176.470 174.900 0.540 0.000 1.150 115 G CA 0.124 45.525 45.100 0.502 0.000 0.776 115 G HN 0.223 nan 8.290 nan 0.000 0.542 116 F N 2.495 122.638 119.950 0.321 0.000 2.102 116 F HA 0.047 4.610 4.527 0.060 0.000 0.298 116 F C 2.768 178.777 175.800 0.349 0.000 1.105 116 F CA 1.176 59.366 58.000 0.316 0.000 1.239 116 F CB -0.416 38.705 39.000 0.202 0.000 0.991 116 F HN 0.220 nan 8.300 nan 0.000 0.474 117 A N -0.444 122.508 122.820 0.222 0.000 1.933 117 A HA -0.223 4.139 4.320 0.070 0.000 0.218 117 A C 2.183 179.846 177.584 0.131 0.000 1.175 117 A CA 1.559 53.651 52.037 0.092 0.000 0.628 117 A CB -1.613 17.446 19.000 0.099 0.000 0.814 117 A HN 0.485 nan 8.150 nan 0.000 0.444 118 F N 1.754 121.721 119.950 0.028 0.000 2.171 118 F HA -0.164 4.401 4.527 0.064 0.000 0.300 118 F C 2.725 178.531 175.800 0.010 0.000 1.090 118 F CA 2.203 60.174 58.000 -0.048 0.000 1.293 118 F CB -0.320 38.547 39.000 -0.222 0.000 1.013 118 F HN 0.356 nan 8.300 nan 0.000 0.486 119 T N -3.420 111.254 114.554 0.200 0.000 2.995 119 T HA -0.165 4.227 4.350 0.070 0.000 0.269 119 T C 1.897 176.589 174.700 -0.014 0.000 1.091 119 T CA 1.472 63.648 62.100 0.126 0.000 1.128 119 T CB -0.616 68.443 68.868 0.319 0.000 0.891 119 T HN 0.405 nan 8.240 nan 0.000 0.492 120 H N 0.174 119.241 119.070 -0.005 0.000 2.399 120 H HA 0.239 4.841 4.556 0.076 0.000 0.300 120 H C 2.627 177.896 175.328 -0.099 0.000 1.048 120 H CA 1.368 57.396 56.048 -0.034 0.000 1.370 120 H CB 0.057 29.705 29.762 -0.190 0.000 1.428 120 H HN 0.488 nan 8.280 nan 0.000 0.534 121 S N -0.382 115.289 115.700 -0.049 0.000 2.421 121 S HA -0.046 4.466 4.470 0.070 0.000 0.224 121 S C 1.515 175.942 174.600 -0.288 0.000 1.035 121 S CA 0.973 59.085 58.200 -0.146 0.000 0.953 121 S CB 0.457 63.576 63.200 -0.136 0.000 0.810 121 S HN 0.204 nan 8.310 nan 0.000 0.497 122 E N 0.465 120.332 120.200 -0.555 0.000 2.502 122 E HA 0.363 4.754 4.350 0.070 0.000 0.206 122 E C -0.361 175.932 176.600 -0.511 0.000 0.821 122 E CA 0.171 56.188 56.400 -0.638 0.000 1.354 122 E CB 0.299 29.299 29.700 -1.166 0.000 1.336 122 E HN 0.384 nan 8.360 nan 0.000 0.675 123 N N 0.496 118.863 118.700 -0.554 0.000 2.558 123 N HA 0.130 4.911 4.740 0.070 0.000 0.285 123 N C 0.271 175.767 175.510 -0.024 0.000 1.112 123 N CA -0.138 52.827 53.050 -0.142 0.000 0.857 123 N CB 1.285 39.839 38.487 0.111 0.000 1.376 123 N HN -0.210 nan 8.380 nan 0.000 0.526 124 R N 3.349 123.786 120.500 -0.105 0.000 2.159 124 R HA 0.142 4.524 4.340 0.070 0.000 0.237 124 R C 0.710 176.902 176.300 -0.180 0.000 1.131 124 R CA 1.496 57.465 56.100 -0.218 0.000 0.982 124 R CB -0.260 29.846 30.300 -0.325 0.000 0.868 124 R HN 0.696 nan 8.270 nan 0.000 0.453 125 L N 0.028 121.217 121.223 -0.056 0.000 2.653 125 L HA 0.138 4.520 4.340 0.070 0.000 0.232 125 L C 0.165 177.039 176.870 0.007 0.000 1.169 125 L CA -0.385 54.413 54.840 -0.071 0.000 0.951 125 L CB -0.386 41.638 42.059 -0.058 0.000 1.181 125 L HN 0.273 nan 8.230 nan 0.000 0.460 126 W N 2.445 123.745 121.300 -0.001 0.000 2.238 126 W HA 0.086 4.789 4.660 0.072 0.000 0.321 126 W C 0.766 177.310 176.519 0.042 0.000 1.293 126 W CA -0.130 57.267 57.345 0.088 0.000 1.204 126 W CB 0.981 30.632 29.460 0.319 0.000 1.167 126 W HN 0.287 nan 8.180 nan 0.000 0.553 127 R N 2.375 122.510 120.500 -0.609 0.000 2.507 127 R HA 0.256 4.637 4.340 0.070 0.000 0.230 127 R C 0.212 176.376 176.300 -0.227 0.000 0.897 127 R CA -0.177 55.727 56.100 -0.327 0.000 1.006 127 R CB 0.304 30.341 30.300 -0.439 0.000 1.341 127 R HN 0.117 nan 8.270 nan 0.000 0.604 128 K N 1.412 121.457 120.400 -0.592 0.000 2.362 128 K HA 0.218 4.580 4.320 0.070 0.000 0.245 128 K C 0.212 176.954 176.600 0.237 0.000 1.040 128 K CA 0.037 56.227 56.287 -0.161 0.000 0.961 128 K CB 0.824 33.168 32.500 -0.259 0.000 1.252 128 K HN 0.135 nan 8.250 nan 0.000 0.503 129 T N -1.131 113.563 114.554 0.233 0.000 2.801 129 T HA 0.209 4.601 4.350 0.070 0.000 0.324 129 T C 0.773 175.628 174.700 0.258 0.000 1.088 129 T CA -0.452 61.787 62.100 0.231 0.000 0.975 129 T CB 0.470 69.401 68.868 0.105 0.000 1.316 129 T HN 0.362 nan 8.240 nan 0.000 0.533 130 R N 0.352 120.891 120.500 0.066 0.000 2.629 130 R HA 0.273 4.655 4.340 0.070 0.000 0.386 130 R C 0.345 176.437 176.300 -0.348 0.000 1.071 130 R CA -0.257 55.791 56.100 -0.086 0.000 1.104 130 R CB -0.154 30.081 30.300 -0.108 0.000 1.370 130 R HN 0.825 nan 8.270 nan 0.000 0.574 131 S N 0.168 115.524 115.700 -0.573 0.000 2.576 131 S HA 0.379 4.891 4.470 0.070 0.000 0.276 131 S C 0.876 175.120 174.600 -0.594 0.000 1.339 131 S CA -0.639 56.798 58.200 -1.270 0.000 1.039 131 S CB 1.632 64.357 63.200 -0.791 0.000 0.902 131 S HN 0.116 nan 8.310 nan 0.000 0.516 132 V N -1.051 118.562 119.914 -0.502 0.000 3.182 132 V HA 0.967 5.129 4.120 0.070 0.000 0.311 132 V C -0.193 175.875 176.094 -0.044 0.000 1.221 132 V CA -0.425 61.790 62.300 -0.141 0.000 1.060 132 V CB 0.692 32.504 31.823 -0.018 0.000 1.164 132 V HN 1.309 nan 8.190 nan 0.000 0.466 133 T N -0.501 114.054 114.554 0.002 0.000 0.541 133 T HA 0.318 4.710 4.350 0.070 0.000 0.774 133 T C -0.252 174.459 174.700 0.018 0.000 0.992 133 T CA 0.772 62.887 62.100 0.025 0.000 4.077 133 T CB -1.748 67.154 68.868 0.056 0.000 2.303 133 T HN 2.867 nan 8.240 nan 0.000 0.398 134 S N 0.162 115.875 115.700 0.023 0.000 4.173 134 S HA 0.055 4.567 4.470 0.070 0.000 0.631 134 S C -0.341 174.262 174.600 0.005 0.000 1.085 134 S CA 0.619 58.831 58.200 0.021 0.000 1.383 134 S CB -1.001 62.209 63.200 0.017 0.000 0.427 134 S HN 1.710 nan 8.310 nan 0.000 1.351 135 S N 1.184 116.881 115.700 -0.007 0.000 2.489 135 S HA 0.637 5.149 4.470 0.070 0.000 0.237 135 S C -0.483 174.094 174.600 -0.037 0.000 1.220 135 S CA 0.438 58.629 58.200 -0.014 0.000 1.231 135 S CB 0.211 63.406 63.200 -0.008 0.000 0.900 135 S HN 0.969 nan 8.310 nan 0.000 0.492 136 S N 1.287 116.961 115.700 -0.044 0.000 2.537 136 S HA 0.483 4.995 4.470 0.070 0.000 0.270 136 S C -0.167 174.405 174.600 -0.047 0.000 1.142 136 S CA -0.758 57.402 58.200 -0.066 0.000 0.870 136 S CB 0.633 63.758 63.200 -0.124 0.000 1.112 136 S HN 0.177 nan 8.310 nan 0.000 0.466 137 L N 1.530 122.727 121.223 -0.043 0.000 2.667 137 L HA 0.399 4.781 4.340 0.070 0.000 0.232 137 L C 0.462 177.316 176.870 -0.027 0.000 1.138 137 L CA 0.025 54.849 54.840 -0.027 0.000 0.921 137 L CB -1.843 40.205 42.059 -0.018 0.000 1.180 137 L HN 0.455 nan 8.230 nan 0.000 0.487 138 c N 0.770 119.344 118.600 -0.044 0.000 2.405 138 c HA 0.638 5.250 4.570 0.070 0.000 0.365 138 c C 0.828 174.907 174.090 -0.019 0.000 1.233 138 c CA -0.636 55.677 56.329 -0.026 0.000 2.230 138 c CB 2.538 45.010 42.510 -0.063 0.000 2.443 138 c HN 0.217 nan 8.230 nan 0.000 0.556 139 V N 3.460 123.399 119.914 0.042 0.000 2.715 139 V HA 0.924 5.086 4.120 0.070 0.000 0.310 139 V C 0.195 176.396 176.094 0.179 0.000 1.054 139 V CA 1.155 63.474 62.300 0.032 0.000 0.928 139 V CB 1.340 33.114 31.823 -0.082 0.000 1.007 139 V HN 1.622 nan 8.190 nan 0.000 0.437 140 G N 3.615 112.476 108.800 0.102 0.000 2.787 140 G HA2 0.056 4.058 3.960 0.070 0.000 0.685 140 G HA3 0.056 4.058 3.960 0.070 0.000 0.685 140 G C -1.073 173.932 174.900 0.175 0.000 1.437 140 G CA -0.290 44.899 45.100 0.149 0.000 0.872 140 G HN 1.520 nan 8.290 nan 0.000 0.566 141 V N 0.625 120.607 119.914 0.114 0.000 3.001 141 V HA 0.625 4.787 4.120 0.070 0.000 0.314 141 V C -0.269 175.859 176.094 0.057 0.000 1.099 141 V CA -0.450 61.894 62.300 0.073 0.000 0.989 141 V CB 2.023 33.806 31.823 -0.066 0.000 1.040 141 V HN 0.996 nan 8.190 nan 0.000 0.434 142 D N 1.970 122.404 120.400 0.056 0.000 2.365 142 D HA 0.391 5.073 4.640 0.070 0.000 0.237 142 D C 0.901 177.323 176.300 0.204 0.000 1.190 142 D CA 0.228 54.320 54.000 0.154 0.000 0.867 142 D CB 1.749 42.621 40.800 0.120 0.000 1.050 142 D HN 0.642 nan 8.370 nan 0.000 0.491 143 A N 4.471 127.433 122.820 0.236 0.000 2.019 143 A HA -0.211 4.151 4.320 0.070 0.000 0.219 143 A C 1.802 179.610 177.584 0.372 0.000 1.164 143 A CA 0.912 53.072 52.037 0.205 0.000 0.644 143 A CB -0.311 18.791 19.000 0.170 0.000 0.805 143 A HN 0.568 nan 8.150 nan 0.000 0.449 144 N N -0.706 118.212 118.700 0.363 0.000 2.362 144 N HA 0.071 4.852 4.740 0.070 0.000 0.204 144 N C 0.941 176.682 175.510 0.385 0.000 1.166 144 N CA 0.277 53.556 53.050 0.382 0.000 0.831 144 N CB -0.162 38.472 38.487 0.246 0.000 1.008 144 N HN 0.457 nan 8.380 nan 0.000 0.472 145 R N -1.361 119.366 120.500 0.378 0.000 2.538 145 R HA 0.240 4.622 4.340 0.070 0.000 0.372 145 R C 0.684 177.168 176.300 0.307 0.000 0.950 145 R CA -0.074 56.195 56.100 0.281 0.000 1.168 145 R CB 0.167 30.567 30.300 0.167 0.000 1.542 145 R HN 0.159 nan 8.270 nan 0.000 0.536 146 N N -0.063 118.842 118.700 0.342 0.000 2.280 146 N HA 0.005 4.787 4.740 0.070 0.000 0.192 146 N C -0.539 175.034 175.510 0.104 0.000 1.109 146 N CA -0.018 53.169 53.050 0.228 0.000 0.855 146 N CB 0.414 38.883 38.487 -0.030 0.000 0.974 146 N HN 0.014 nan 8.380 nan 0.000 0.482 147 W N 1.299 122.639 121.300 0.067 0.000 2.184 147 W HA 0.160 4.861 4.660 0.070 0.000 0.338 147 W C 0.605 177.150 176.519 0.043 0.000 1.257 147 W CA -0.522 56.782 57.345 -0.068 0.000 1.243 147 W CB 0.234 29.651 29.460 -0.073 0.000 1.122 147 W HN -0.051 nan 8.180 nan 0.000 0.585 148 D N 1.999 122.505 120.400 0.176 0.000 2.688 148 D HA 0.356 5.038 4.640 0.070 0.000 0.228 148 D C -0.756 175.713 176.300 0.282 0.000 1.116 148 D CA 0.176 54.284 54.000 0.179 0.000 1.023 148 D CB -0.553 40.320 40.800 0.121 0.000 1.100 148 D HN 0.353 nan 8.370 nan 0.000 0.487 149 A N 1.085 123.996 122.820 0.152 0.000 2.768 149 A HA 0.573 4.935 4.320 0.070 0.000 0.299 149 A C 0.913 178.147 177.584 -0.583 0.000 1.171 149 A CA -0.307 51.640 52.037 -0.151 0.000 0.759 149 A CB 0.425 19.511 19.000 0.144 0.000 1.267 149 A HN 0.413 nan 8.150 nan 0.000 0.421 150 G N 0.966 109.266 108.800 -0.834 0.000 2.305 150 G HA2 -0.237 3.765 3.960 0.070 0.000 0.287 150 G HA3 -0.237 3.765 3.960 0.070 0.000 0.287 150 G C 0.105 174.877 174.900 -0.214 0.000 1.036 150 G CA 0.486 45.194 45.100 -0.652 0.000 0.887 150 G HN 1.723 nan 8.290 nan 0.000 0.505 151 F N 0.664 120.481 119.950 -0.222 0.000 2.612 151 F HA 0.370 4.939 4.527 0.069 0.000 0.389 151 F C 1.549 177.216 175.800 -0.221 0.000 1.055 151 F CA 1.426 59.322 58.000 -0.175 0.000 1.232 151 F CB 0.404 39.320 39.000 -0.141 0.000 1.044 151 F HN 1.091 nan 8.300 nan 0.000 0.560 152 G N 3.939 112.018 108.800 -1.202 0.000 2.179 152 G HA2 -0.309 3.693 3.960 0.070 0.000 0.260 152 G HA3 -0.309 3.693 3.960 0.070 0.000 0.260 152 G C 0.614 175.306 174.900 -0.346 0.000 0.977 152 G CA 0.287 44.803 45.100 -0.973 0.000 0.641 152 G HN 0.695 nan 8.290 nan 0.000 0.533 153 K N 0.613 120.881 120.400 -0.221 0.000 2.132 153 K HA 0.603 4.965 4.320 0.070 0.000 0.240 153 K C 1.139 177.708 176.600 -0.052 0.000 1.036 153 K CA -0.092 56.147 56.287 -0.079 0.000 0.888 153 K CB 0.404 32.900 32.500 -0.007 0.000 1.071 153 K HN 0.591 nan 8.250 nan 0.000 0.502 154 A N 0.123 122.934 122.820 -0.014 0.000 2.540 154 A HA 0.351 4.713 4.320 0.070 0.000 0.239 154 A C 0.933 178.507 177.584 -0.016 0.000 1.061 154 A CA 0.951 52.979 52.037 -0.014 0.000 0.758 154 A CB -0.635 18.361 19.000 -0.006 0.000 0.991 154 A HN 0.867 nan 8.150 nan 0.000 0.502 155 G N -0.214 108.559 108.800 -0.046 0.000 2.148 155 G HA2 0.431 4.433 3.960 0.070 0.000 0.157 155 G HA3 0.431 4.433 3.960 0.070 0.000 0.157 155 G C 0.018 174.875 174.900 -0.072 0.000 1.012 155 G CA 0.265 45.316 45.100 -0.083 0.000 0.677 155 G HN 2.494 nan 8.290 nan 0.000 0.506 156 A N -1.082 121.712 122.820 -0.043 0.000 2.605 156 A HA 0.928 5.290 4.320 0.070 0.000 0.294 156 A C -0.339 177.252 177.584 0.011 0.000 1.062 156 A CA 0.495 52.532 52.037 0.000 0.000 0.682 156 A CB 1.217 20.242 19.000 0.041 0.000 1.278 156 A HN 1.757 nan 8.150 nan 0.000 0.410 157 S N -0.013 115.652 115.700 -0.059 0.000 2.509 157 S HA 0.538 5.050 4.470 0.070 0.000 0.297 157 S C 1.079 175.471 174.600 -0.347 0.000 1.118 157 S CA 0.302 58.435 58.200 -0.110 0.000 1.074 157 S CB 1.226 64.381 63.200 -0.076 0.000 1.038 157 S HN 1.859 nan 8.310 nan 0.000 0.498 158 S N 2.630 118.211 115.700 -0.198 0.000 2.593 158 S HA 0.148 4.659 4.470 0.070 0.000 0.217 158 S C 0.633 175.217 174.600 -0.027 0.000 0.966 158 S CA -0.083 58.036 58.200 -0.135 0.000 0.914 158 S CB -0.131 63.131 63.200 0.102 0.000 0.776 158 S HN 0.595 nan 8.310 nan 0.000 0.523 159 S N 3.051 118.681 115.700 -0.117 0.000 2.438 159 S HA 0.416 4.928 4.470 0.070 0.000 0.293 159 S C -1.411 172.814 174.600 -0.624 0.000 1.141 159 S CA -1.744 56.294 58.200 -0.269 0.000 1.080 159 S CB 1.235 64.335 63.200 -0.166 0.000 0.978 159 S HN 0.158 nan 8.310 nan 0.000 0.479 160 P HA -0.035 nan 4.420 nan 0.000 0.218 160 P C 1.160 178.114 177.300 -0.576 0.000 1.149 160 P CA 1.019 63.252 63.100 -1.445 0.000 0.817 160 P CB -0.228 30.894 31.700 -0.962 0.000 0.785 161 c N -0.670 117.728 118.600 -0.337 0.000 2.456 161 c HA 0.101 4.713 4.570 0.070 0.000 0.279 161 c C 1.825 175.837 174.090 -0.130 0.000 1.427 161 c CA 0.091 56.319 56.329 -0.168 0.000 1.778 161 c CB -1.652 40.787 42.510 -0.119 0.000 1.842 161 c HN 0.268 nan 8.230 nan 0.000 0.531 162 S N 0.869 116.480 115.700 -0.149 0.000 2.572 162 S HA 0.025 4.537 4.470 0.070 0.000 0.279 162 S C 1.251 175.797 174.600 -0.091 0.000 1.341 162 S CA -0.093 58.047 58.200 -0.101 0.000 1.043 162 S CB 0.472 63.621 63.200 -0.085 0.000 0.887 162 S HN 0.418 nan 8.310 nan 0.000 0.516 163 E N 1.864 121.996 120.200 -0.114 0.000 2.204 163 E HA -0.069 4.323 4.350 0.070 0.000 0.194 163 E C 1.417 177.939 176.600 -0.130 0.000 0.989 163 E CA 1.288 57.588 56.400 -0.166 0.000 0.824 163 E CB -0.226 29.369 29.700 -0.174 0.000 0.756 163 E HN 0.831 nan 8.360 nan 0.000 0.477 164 T N -1.820 112.689 114.554 -0.075 0.000 3.269 164 T HA 0.069 4.461 4.350 0.070 0.000 0.269 164 T C 0.121 174.817 174.700 -0.007 0.000 0.993 164 T CA -0.693 61.380 62.100 -0.044 0.000 0.909 164 T CB -0.696 68.134 68.868 -0.064 0.000 1.115 164 T HN -0.099 nan 8.240 nan 0.000 0.543 165 Y N 4.255 124.466 120.300 -0.149 0.000 2.632 165 Y HA 0.173 4.764 4.550 0.068 0.000 0.329 165 Y C 1.329 177.161 175.900 -0.113 0.000 1.174 165 Y CA -0.831 57.143 58.100 -0.211 0.000 1.469 165 Y CB 0.510 38.864 38.460 -0.176 0.000 1.242 165 Y HN 0.529 nan 8.280 nan 0.000 0.540 166 H N 3.380 122.195 119.070 -0.425 0.000 2.548 166 H HA 0.419 5.017 4.556 0.069 0.000 0.268 166 H C 0.992 176.047 175.328 -0.455 0.000 0.975 166 H CA -0.303 55.508 56.048 -0.394 0.000 1.195 166 H CB -0.392 29.087 29.762 -0.473 0.000 1.397 166 H HN 0.877 nan 8.280 nan 0.000 0.572 167 G N 0.752 108.942 108.800 -1.016 0.000 2.712 167 G HA2 -0.276 3.726 3.960 0.070 0.000 0.683 167 G HA3 -0.276 3.726 3.960 0.070 0.000 0.683 167 G C 0.691 175.511 174.900 -0.132 0.000 1.320 167 G CA -0.221 44.452 45.100 -0.712 0.000 0.847 167 G HN 0.555 nan 8.290 nan 0.000 0.553 168 K N -0.836 119.504 120.400 -0.100 0.000 2.057 168 K HA 0.120 4.482 4.320 0.070 0.000 0.207 168 K C 1.063 177.747 176.600 0.139 0.000 1.049 168 K CA 2.039 58.352 56.287 0.044 0.000 0.931 168 K CB -0.091 32.371 32.500 -0.064 0.000 0.714 168 K HN 1.353 nan 8.250 nan 0.000 0.440 169 Y N -2.462 117.836 120.300 -0.003 0.000 2.689 169 Y HA 0.627 5.219 4.550 0.070 0.000 0.333 169 Y C -1.105 174.227 175.900 -0.947 0.000 1.208 169 Y CA -2.029 55.821 58.100 -0.416 0.000 1.055 169 Y CB 0.670 38.964 38.460 -0.277 0.000 1.304 169 Y HN -0.021 nan 8.280 nan 0.000 0.455 170 A N 1.487 123.480 122.820 -1.378 0.000 2.520 170 A HA 0.300 4.662 4.320 0.070 0.000 0.245 170 A C 0.359 177.707 177.584 -0.392 0.000 1.072 170 A CA 0.545 51.936 52.037 -1.076 0.000 0.761 170 A CB -1.265 17.233 19.000 -0.835 0.000 1.004 170 A HN 1.066 nan 8.150 nan 0.000 0.499 171 N N 0.459 118.923 118.700 -0.394 0.000 2.782 171 N HA -0.258 4.524 4.740 0.070 0.000 0.251 171 N C 1.043 176.419 175.510 -0.223 0.000 1.101 171 N CA 0.777 53.626 53.050 -0.336 0.000 0.764 171 N CB -1.460 36.849 38.487 -0.296 0.000 1.122 171 N HN 0.918 nan 8.380 nan 0.000 0.561 172 S N -1.035 114.455 115.700 -0.350 0.000 2.423 172 S HA -0.093 4.419 4.470 0.070 0.000 0.231 172 S C 0.652 175.099 174.600 -0.254 0.000 1.014 172 S CA 0.774 58.676 58.200 -0.498 0.000 0.965 172 S CB 0.251 62.841 63.200 -1.016 0.000 0.785 172 S HN 0.199 nan 8.310 nan 0.000 0.495 173 E N 1.407 121.471 120.200 -0.228 0.000 2.200 173 E HA 0.284 4.676 4.350 0.070 0.000 0.283 173 E C 0.899 177.422 176.600 -0.129 0.000 1.015 173 E CA -0.298 56.018 56.400 -0.141 0.000 0.819 173 E CB 1.644 31.265 29.700 -0.132 0.000 1.081 173 E HN 0.055 nan 8.360 nan 0.000 0.397 174 V N 3.972 123.865 119.914 -0.035 0.000 2.392 174 V HA -0.325 3.836 4.120 0.070 0.000 0.249 174 V C 1.285 177.351 176.094 -0.046 0.000 1.059 174 V CA 2.191 64.476 62.300 -0.026 0.000 1.051 174 V CB 0.003 31.846 31.823 0.033 0.000 0.658 174 V HN 0.579 nan 8.190 nan 0.000 0.455 175 E N -0.325 119.863 120.200 -0.019 0.000 2.160 175 E HA -0.154 4.238 4.350 0.070 0.000 0.195 175 E C 1.970 178.528 176.600 -0.070 0.000 0.991 175 E CA 1.530 57.932 56.400 0.003 0.000 0.810 175 E CB -0.342 29.395 29.700 0.062 0.000 0.742 175 E HN 0.573 nan 8.360 nan 0.000 0.466 176 V N 0.540 120.312 119.914 -0.236 0.000 2.300 176 V HA -0.143 4.019 4.120 0.070 0.000 0.241 176 V C 2.137 177.872 176.094 -0.599 0.000 1.034 176 V CA 1.348 63.297 62.300 -0.586 0.000 1.021 176 V CB -0.403 30.935 31.823 -0.808 0.000 0.662 176 V HN 0.100 nan 8.190 nan 0.000 0.458 177 K N 1.231 121.382 120.400 -0.414 0.000 2.113 177 K HA -0.161 4.201 4.320 0.070 0.000 0.208 177 K C 2.230 178.723 176.600 -0.178 0.000 1.047 177 K CA 2.074 58.183 56.287 -0.297 0.000 0.928 177 K CB -0.866 31.530 32.500 -0.173 0.000 0.716 177 K HN 0.421 nan 8.250 nan 0.000 0.446 178 S N 0.252 115.886 115.700 -0.111 0.000 2.400 178 S HA -0.075 4.436 4.470 0.070 0.000 0.232 178 S C 1.901 176.512 174.600 0.019 0.000 1.025 178 S CA 1.435 59.626 58.200 -0.015 0.000 0.993 178 S CB -0.292 62.916 63.200 0.013 0.000 0.808 178 S HN 0.304 nan 8.310 nan 0.000 0.478 179 I N 0.702 121.237 120.570 -0.058 0.000 2.235 179 I HA -0.094 4.118 4.170 0.070 0.000 0.241 179 I C 2.181 178.251 176.117 -0.079 0.000 1.085 179 I CA 0.596 61.864 61.300 -0.055 0.000 1.378 179 I CB -0.623 37.367 38.000 -0.017 0.000 1.076 179 I HN 0.106 nan 8.210 nan 0.000 0.415 180 V N 1.333 121.105 119.914 -0.237 0.000 2.250 180 V HA -0.369 3.793 4.120 0.070 0.000 0.250 180 V C 2.152 178.284 176.094 0.062 0.000 1.060 180 V CA 2.327 64.500 62.300 -0.213 0.000 1.030 180 V CB -0.748 30.787 31.823 -0.481 0.000 0.643 180 V HN 0.423 nan 8.190 nan 0.000 0.445 181 D N -0.935 119.482 120.400 0.029 0.000 2.097 181 D HA -0.165 4.517 4.640 0.070 0.000 0.195 181 D C 1.867 178.247 176.300 0.133 0.000 0.989 181 D CA 1.340 55.389 54.000 0.083 0.000 0.827 181 D CB -0.396 40.446 40.800 0.070 0.000 0.966 181 D HN 0.440 nan 8.370 nan 0.000 0.456 182 F N 1.572 121.546 119.950 0.039 0.000 2.046 182 F HA -0.258 4.314 4.527 0.075 0.000 0.297 182 F C 2.295 178.175 175.800 0.133 0.000 1.123 182 F CA 1.301 59.350 58.000 0.081 0.000 1.199 182 F CB -0.438 38.611 39.000 0.082 0.000 0.972 182 F HN -0.201 nan 8.300 nan 0.000 0.474 183 V N 0.511 120.469 119.914 0.072 0.000 2.343 183 V HA -0.313 3.849 4.120 0.070 0.000 0.247 183 V C 2.387 178.584 176.094 0.172 0.000 1.051 183 V CA 2.211 64.540 62.300 0.048 0.000 1.036 183 V CB -0.772 30.999 31.823 -0.087 0.000 0.654 183 V HN 0.296 nan 8.190 nan 0.000 0.451 184 K N 0.050 120.552 120.400 0.169 0.000 2.057 184 K HA -0.144 4.218 4.320 0.070 0.000 0.206 184 K C 2.104 178.749 176.600 0.075 0.000 1.050 184 K CA 1.504 57.874 56.287 0.138 0.000 0.935 184 K CB -0.269 32.319 32.500 0.147 0.000 0.715 184 K HN 0.409 nan 8.250 nan 0.000 0.439 185 N N 0.373 119.091 118.700 0.030 0.000 2.166 185 N HA -0.167 4.615 4.740 0.070 0.000 0.186 185 N C 1.657 177.133 175.510 -0.057 0.000 1.019 185 N CA 1.192 54.228 53.050 -0.023 0.000 0.856 185 N CB -0.374 38.087 38.487 -0.043 0.000 0.993 185 N HN 0.371 nan 8.380 nan 0.000 0.426 186 H N -0.428 118.524 119.070 -0.196 0.000 2.326 186 H HA 0.012 4.610 4.556 0.069 0.000 0.301 186 H C 1.256 176.524 175.328 -0.099 0.000 1.081 186 H CA 1.894 57.808 56.048 -0.223 0.000 1.334 186 H CB -0.310 29.278 29.762 -0.289 0.000 1.385 186 H HN 0.267 nan 8.280 nan 0.000 0.504 187 G N 0.082 109.010 108.800 0.213 0.000 2.166 187 G HA2 -0.356 3.645 3.960 0.070 0.000 0.260 187 G HA3 -0.356 3.645 3.960 0.070 0.000 0.260 187 G C 0.506 175.510 174.900 0.174 0.000 0.986 187 G CA 0.780 45.967 45.100 0.145 0.000 0.683 187 G HN 0.594 nan 8.290 nan 0.000 0.527 188 N N -0.784 118.127 118.700 0.352 0.000 2.536 188 N HA 0.350 5.132 4.740 0.070 0.000 0.286 188 N C -0.465 175.073 175.510 0.046 0.000 1.577 188 N CA -0.593 52.571 53.050 0.190 0.000 0.883 188 N CB 0.087 38.644 38.487 0.117 0.000 1.390 188 N HN 0.131 nan 8.380 nan 0.000 0.491 189 F N 0.821 120.833 119.950 0.103 0.000 2.412 189 F HA 0.349 4.918 4.527 0.069 0.000 0.348 189 F C 1.710 177.602 175.800 0.153 0.000 1.102 189 F CA -0.122 57.928 58.000 0.083 0.000 1.196 189 F CB 1.370 40.427 39.000 0.094 0.000 1.144 189 F HN -0.137 nan 8.300 nan 0.000 0.541 190 K N 2.019 122.653 120.400 0.390 0.000 2.399 190 K HA 0.418 4.779 4.320 0.070 0.000 0.196 190 K C 0.019 176.903 176.600 0.473 0.000 1.117 190 K CA 0.317 56.813 56.287 0.349 0.000 0.965 190 K CB 0.684 33.365 32.500 0.301 0.000 0.983 190 K HN 0.514 nan 8.250 nan 0.000 0.531 191 A N 0.919 124.063 122.820 0.540 0.000 2.454 191 A HA 0.726 5.088 4.320 0.070 0.000 0.302 191 A C -1.784 176.198 177.584 0.663 0.000 1.079 191 A CA -0.536 51.861 52.037 0.600 0.000 0.731 191 A CB 1.282 20.603 19.000 0.536 0.000 1.299 191 A HN 0.111 nan 8.150 nan 0.000 0.413 192 F N 2.129 122.359 119.950 0.468 0.000 2.730 192 F HA 0.636 5.205 4.527 0.070 0.000 0.335 192 F C -2.074 174.021 175.800 0.493 0.000 1.212 192 F CA -0.803 57.485 58.000 0.479 0.000 1.016 192 F CB 1.332 40.512 39.000 0.300 0.000 1.290 192 F HN 0.352 nan 8.300 nan 0.000 0.495 193 L N 4.292 125.751 121.223 0.393 0.000 2.341 193 L HA 0.608 4.989 4.340 0.070 0.000 0.278 193 L C -0.267 176.773 176.870 0.285 0.000 1.005 193 L CA -0.559 54.541 54.840 0.434 0.000 0.818 193 L CB 1.946 44.253 42.059 0.413 0.000 1.259 193 L HN 0.507 nan 8.230 nan 0.000 0.418 194 S N 3.744 119.695 115.700 0.418 0.000 2.519 194 S HA 0.726 5.238 4.470 0.070 0.000 0.309 194 S C -0.603 174.285 174.600 0.480 0.000 1.100 194 S CA -0.484 57.951 58.200 0.391 0.000 1.059 194 S CB 0.869 64.351 63.200 0.471 0.000 1.008 194 S HN 0.285 nan 8.310 nan 0.000 0.478 195 I N 4.856 125.622 120.570 0.328 0.000 2.354 195 I HA 0.461 4.672 4.170 0.070 0.000 0.292 195 I C 0.334 176.536 176.117 0.142 0.000 0.989 195 I CA -0.348 61.145 61.300 0.321 0.000 1.188 195 I CB 0.807 38.913 38.000 0.178 0.000 1.342 195 I HN 0.618 nan 8.210 nan 0.000 0.457 196 H N 2.689 121.934 119.070 0.292 0.000 2.907 196 H HA 0.285 4.884 4.556 0.071 0.000 0.361 196 H C -0.102 175.410 175.328 0.308 0.000 1.194 196 H CA -0.835 55.392 56.048 0.299 0.000 1.152 196 H CB 2.142 32.081 29.762 0.295 0.000 1.867 196 H HN 0.592 nan 8.280 nan 0.000 0.561 197 S N 1.284 117.246 115.700 0.436 0.000 3.368 197 S HA -0.250 4.262 4.470 0.070 0.000 0.470 197 S C -0.832 174.006 174.600 0.397 0.000 0.774 197 S CA 1.099 59.559 58.200 0.433 0.000 1.368 197 S CB -1.766 61.723 63.200 0.481 0.000 0.978 197 S HN 0.797 nan 8.310 nan 0.000 0.717 198 Y N 2.030 122.418 120.300 0.146 0.000 2.552 198 Y HA -0.112 4.480 4.550 0.069 0.000 0.031 198 Y C 0.339 176.196 175.900 -0.070 0.000 1.743 198 Y CA 1.269 59.356 58.100 -0.022 0.000 1.386 198 Y CB -1.093 37.258 38.460 -0.181 0.000 2.033 198 Y HN 2.013 nan 8.280 nan 0.000 0.261 199 S N 0.488 116.227 115.700 0.065 0.000 3.765 199 S HA -0.127 4.385 4.470 0.070 0.000 0.144 199 S C -0.045 174.446 174.600 -0.181 0.000 1.018 199 S CA 0.356 58.512 58.200 -0.074 0.000 0.953 199 S CB -1.559 61.506 63.200 -0.225 0.000 0.856 199 S HN 1.862 nan 8.310 nan 0.000 0.721 200 Q N 1.077 120.691 119.800 -0.310 0.000 2.454 200 Q HA -0.109 4.273 4.340 0.070 0.000 0.341 200 Q C -0.812 174.706 176.000 -0.802 0.000 1.437 200 Q CA 1.306 56.556 55.803 -0.922 0.000 0.935 200 Q CB -1.645 26.629 28.738 -0.773 0.000 1.164 200 Q HN 0.798 nan 8.270 nan 0.000 0.373 201 L N 0.630 121.633 121.223 -0.368 0.000 2.370 201 L HA 0.711 5.093 4.340 0.070 0.000 0.266 201 L C -0.313 176.676 176.870 0.199 0.000 1.002 201 L CA -0.939 53.894 54.840 -0.012 0.000 0.818 201 L CB 1.848 43.870 42.059 -0.063 0.000 1.325 201 L HN 0.241 nan 8.230 nan 0.000 0.418 202 L N 3.688 125.007 121.223 0.160 0.000 2.388 202 L HA 0.478 4.860 4.340 0.070 0.000 0.267 202 L C -1.538 175.384 176.870 0.087 0.000 0.995 202 L CA -0.643 54.193 54.840 -0.006 0.000 0.864 202 L CB 1.397 43.380 42.059 -0.127 0.000 1.216 202 L HN 0.393 nan 8.230 nan 0.000 0.430 203 L N 4.724 125.992 121.223 0.074 0.000 2.325 203 L HA 0.403 4.784 4.340 0.070 0.000 0.278 203 L C 0.185 177.130 176.870 0.126 0.000 1.023 203 L CA -0.145 54.694 54.840 -0.002 0.000 0.811 203 L CB 1.367 43.401 42.059 -0.041 0.000 1.249 203 L HN 0.555 nan 8.230 nan 0.000 0.431 204 Y N 0.409 120.722 120.300 0.023 0.000 2.736 204 Y HA 0.523 5.115 4.550 0.069 0.000 0.272 204 Y C -2.093 173.601 175.900 -0.344 0.000 1.118 204 Y CA -1.196 56.789 58.100 -0.190 0.000 1.248 204 Y CB -1.798 36.544 38.460 -0.195 0.000 1.437 204 Y HN 0.342 nan 8.280 nan 0.000 0.481 205 P HA 0.067 nan 4.420 nan 0.000 0.269 205 P C -1.615 175.416 177.300 -0.448 0.000 1.215 205 P CA 0.901 63.760 63.100 -0.401 0.000 0.780 205 P CB 0.101 31.350 31.700 -0.752 0.000 0.898 206 Y N -1.239 118.948 120.300 -0.188 0.000 2.705 206 Y HA -0.038 4.554 4.550 0.069 0.000 0.025 206 Y C 1.121 176.927 175.900 -0.157 0.000 1.956 206 Y CA 0.489 58.453 58.100 -0.227 0.000 1.280 206 Y CB -2.137 36.093 38.460 -0.383 0.000 1.946 206 Y HN 0.614 nan 8.280 nan 0.000 0.277 207 G N 1.304 110.183 108.800 0.131 0.000 2.747 207 G HA2 0.007 4.009 3.960 0.070 0.000 0.202 207 G HA3 0.007 4.009 3.960 0.070 0.000 0.202 207 G C 0.973 175.946 174.900 0.122 0.000 1.090 207 G CA 0.561 45.733 45.100 0.119 0.000 0.779 207 G HN 0.757 nan 8.290 nan 0.000 0.535 208 Y N 0.989 121.329 120.300 0.068 0.000 2.475 208 Y HA 0.379 4.971 4.550 0.070 0.000 0.289 208 Y C 0.821 176.696 175.900 -0.043 0.000 1.121 208 Y CA 0.715 58.816 58.100 0.003 0.000 1.257 208 Y CB -0.218 38.238 38.460 -0.006 0.000 1.026 208 Y HN 0.053 nan 8.280 nan 0.000 0.555 209 T N -0.272 113.954 114.554 -0.546 0.000 2.906 209 T HA 0.304 4.696 4.350 0.070 0.000 0.295 209 T C 0.812 175.383 174.700 -0.214 0.000 1.061 209 T CA -0.072 61.787 62.100 -0.401 0.000 1.000 209 T CB 1.543 70.009 68.868 -0.670 0.000 1.103 209 T HN 0.299 nan 8.240 nan 0.000 0.486 210 T N 0.567 115.054 114.554 -0.112 0.000 3.085 210 T HA 0.098 4.489 4.350 0.070 0.000 0.263 210 T C 0.918 175.601 174.700 -0.029 0.000 1.127 210 T CA 0.205 62.273 62.100 -0.053 0.000 1.103 210 T CB -0.179 68.671 68.868 -0.031 0.000 0.921 210 T HN 0.675 nan 8.240 nan 0.000 0.510 211 Q N 1.890 121.660 119.800 -0.050 0.000 2.286 211 Q HA 0.101 4.483 4.340 0.070 0.000 0.290 211 Q C -0.860 175.208 176.000 0.113 0.000 1.049 211 Q CA 0.160 55.969 55.803 0.010 0.000 0.923 211 Q CB 0.362 29.083 28.738 -0.027 0.000 1.183 211 Q HN 0.292 nan 8.270 nan 0.000 0.383 212 S N 4.696 120.442 115.700 0.077 0.000 2.513 212 S HA 0.278 4.790 4.470 0.070 0.000 0.276 212 S C 0.311 174.935 174.600 0.041 0.000 1.254 212 S CA -0.689 57.541 58.200 0.050 0.000 1.053 212 S CB 0.206 63.424 63.200 0.029 0.000 0.958 212 S HN 0.601 nan 8.310 nan 0.000 0.491 213 I N 1.569 122.083 120.570 -0.093 0.000 2.692 213 I HA 0.245 4.456 4.170 0.070 0.000 0.284 213 I C -1.775 174.318 176.117 -0.040 0.000 1.159 213 I CA -1.750 59.443 61.300 -0.178 0.000 1.423 213 I CB 0.157 37.777 38.000 -0.633 0.000 1.380 213 I HN 0.350 nan 8.210 nan 0.000 0.580 214 P HA -0.135 nan 4.420 nan 0.000 0.218 214 P C 0.428 177.741 177.300 0.022 0.000 1.148 214 P CA 1.309 64.439 63.100 0.050 0.000 0.822 214 P CB -0.026 31.718 31.700 0.074 0.000 0.784 215 D N -0.942 119.470 120.400 0.021 0.000 2.358 215 D HA 0.001 4.683 4.640 0.070 0.000 0.224 215 D C 1.653 177.886 176.300 -0.112 0.000 1.123 215 D CA -0.069 53.919 54.000 -0.019 0.000 0.833 215 D CB 0.068 40.877 40.800 0.015 0.000 0.946 215 D HN 0.108 nan 8.370 nan 0.000 0.505 216 K N 0.884 121.211 120.400 -0.122 0.000 2.074 216 K HA -0.128 4.234 4.320 0.070 0.000 0.209 216 K C 1.596 178.100 176.600 -0.161 0.000 1.048 216 K CA 1.121 57.309 56.287 -0.166 0.000 0.926 216 K CB -0.137 32.333 32.500 -0.049 0.000 0.713 216 K HN 0.063 nan 8.250 nan 0.000 0.444 217 T N 0.832 115.343 114.554 -0.072 0.000 2.652 217 T HA -0.181 4.210 4.350 0.070 0.000 0.267 217 T C 1.819 176.488 174.700 -0.052 0.000 1.039 217 T CA 1.805 63.883 62.100 -0.037 0.000 1.153 217 T CB -0.160 68.705 68.868 -0.004 0.000 0.863 217 T HN 0.453 nan 8.240 nan 0.000 0.428 218 E N 0.139 120.318 120.200 -0.036 0.000 2.051 218 E HA -0.120 4.272 4.350 0.070 0.000 0.192 218 E C 2.147 178.718 176.600 -0.049 0.000 0.991 218 E CA 0.830 57.234 56.400 0.008 0.000 0.799 218 E CB -0.142 29.623 29.700 0.109 0.000 0.748 218 E HN 0.204 nan 8.360 nan 0.000 0.449 219 L N 1.864 123.003 121.223 -0.140 0.000 2.079 219 L HA -0.198 4.183 4.340 0.070 0.000 0.210 219 L C 2.252 178.916 176.870 -0.343 0.000 1.081 219 L CA 1.560 56.267 54.840 -0.220 0.000 0.752 219 L CB -0.793 40.937 42.059 -0.547 0.000 0.896 219 L HN 0.284 nan 8.230 nan 0.000 0.433 220 N N -0.770 117.660 118.700 -0.451 0.000 2.084 220 N HA -0.254 4.528 4.740 0.070 0.000 0.190 220 N C 1.919 177.409 175.510 -0.035 0.000 1.030 220 N CA 1.308 54.271 53.050 -0.146 0.000 0.849 220 N CB 0.159 38.658 38.487 0.021 0.000 1.012 220 N HN 0.328 nan 8.380 nan 0.000 0.423 221 Q N 0.926 120.679 119.800 -0.080 0.000 2.084 221 Q HA -0.036 4.345 4.340 0.070 0.000 0.202 221 Q C 2.033 177.909 176.000 -0.206 0.000 0.978 221 Q CA 1.256 56.995 55.803 -0.107 0.000 0.844 221 Q CB -0.348 28.351 28.738 -0.066 0.000 0.898 221 Q HN 0.168 nan 8.270 nan 0.000 0.426 222 V N 0.762 120.528 119.914 -0.247 0.000 2.287 222 V HA -0.296 3.866 4.120 0.070 0.000 0.248 222 V C 2.292 178.157 176.094 -0.382 0.000 1.053 222 V CA 1.879 63.962 62.300 -0.361 0.000 1.027 222 V CB -1.317 30.245 31.823 -0.435 0.000 0.646 222 V HN 0.528 nan 8.190 nan 0.000 0.447 223 A N -0.585 122.048 122.820 -0.312 0.000 1.902 223 A HA -0.263 4.099 4.320 0.070 0.000 0.217 223 A C 2.355 179.559 177.584 -0.634 0.000 1.181 223 A CA 2.139 53.961 52.037 -0.359 0.000 0.623 223 A CB -0.492 18.548 19.000 0.067 0.000 0.818 223 A HN 0.514 nan 8.150 nan 0.000 0.443 224 K N -0.188 119.761 120.400 -0.751 0.000 2.032 224 K HA -0.133 4.229 4.320 0.070 0.000 0.209 224 K C 2.259 178.605 176.600 -0.423 0.000 1.048 224 K CA 1.732 57.528 56.287 -0.818 0.000 0.927 224 K CB -0.198 32.034 32.500 -0.447 0.000 0.712 224 K HN 0.455 nan 8.250 nan 0.000 0.441 225 S N 0.444 115.957 115.700 -0.312 0.000 2.368 225 S HA -0.106 4.406 4.470 0.070 0.000 0.224 225 S C 1.989 176.455 174.600 -0.223 0.000 1.029 225 S CA 1.077 59.144 58.200 -0.221 0.000 0.988 225 S CB -0.180 62.905 63.200 -0.191 0.000 0.838 225 S HN 0.502 nan 8.310 nan 0.000 0.462 226 A N 1.129 123.783 122.820 -0.277 0.000 1.877 226 A HA -0.046 4.315 4.320 0.070 0.000 0.216 226 A C 2.327 179.784 177.584 -0.212 0.000 1.186 226 A CA 1.508 53.399 52.037 -0.242 0.000 0.620 226 A CB -0.915 17.907 19.000 -0.298 0.000 0.822 226 A HN 0.340 nan 8.150 nan 0.000 0.443 227 V N -0.268 119.489 119.914 -0.260 0.000 2.515 227 V HA -0.192 3.970 4.120 0.070 0.000 0.250 227 V C 3.002 179.026 176.094 -0.116 0.000 1.058 227 V CA 1.743 63.926 62.300 -0.194 0.000 1.064 227 V CB -1.016 30.719 31.823 -0.147 0.000 0.675 227 V HN 0.624 nan 8.190 nan 0.000 0.461 228 A N 0.051 122.793 122.820 -0.130 0.000 1.873 228 A HA -0.096 4.266 4.320 0.070 0.000 0.215 228 A C 2.442 179.979 177.584 -0.078 0.000 1.186 228 A CA 2.001 53.990 52.037 -0.081 0.000 0.616 228 A CB -0.814 18.135 19.000 -0.085 0.000 0.823 228 A HN 0.543 nan 8.150 nan 0.000 0.442 229 A N -0.166 122.591 122.820 -0.105 0.000 1.877 229 A HA -0.095 4.267 4.320 0.070 0.000 0.216 229 A C 2.246 179.775 177.584 -0.092 0.000 1.186 229 A CA 1.618 53.593 52.037 -0.104 0.000 0.620 229 A CB -0.758 18.162 19.000 -0.134 0.000 0.822 229 A HN 0.810 nan 8.150 nan 0.000 0.443 230 L N -0.472 120.692 121.223 -0.098 0.000 2.042 230 L HA -0.178 4.204 4.340 0.070 0.000 0.210 230 L C 2.372 179.223 176.870 -0.031 0.000 1.076 230 L CA 2.468 57.260 54.840 -0.081 0.000 0.749 230 L CB -0.256 41.707 42.059 -0.161 0.000 0.893 230 L HN 0.443 nan 8.230 nan 0.000 0.432 231 K N -0.355 120.035 120.400 -0.016 0.000 2.365 231 K HA -0.122 4.239 4.320 0.070 0.000 0.199 231 K C 2.120 178.722 176.600 0.003 0.000 1.045 231 K CA 1.012 57.319 56.287 0.033 0.000 0.962 231 K CB -0.041 32.489 32.500 0.050 0.000 0.759 231 K HN 0.574 nan 8.250 nan 0.000 0.469 232 S N 0.325 116.003 115.700 -0.036 0.000 2.442 232 S HA -0.103 4.408 4.470 0.070 0.000 0.236 232 S C 1.815 176.346 174.600 -0.115 0.000 1.007 232 S CA 0.578 58.741 58.200 -0.060 0.000 0.965 232 S CB -0.177 62.986 63.200 -0.063 0.000 0.773 232 S HN 0.333 nan 8.310 nan 0.000 0.504 233 L N -1.301 119.818 121.223 -0.173 0.000 2.121 233 L HA 0.170 4.552 4.340 0.070 0.000 0.200 233 L C 1.346 177.853 176.870 -0.605 0.000 1.077 233 L CA 1.160 55.731 54.840 -0.449 0.000 0.766 233 L CB -0.130 41.585 42.059 -0.574 0.000 0.931 233 L HN 0.385 nan 8.230 nan 0.000 0.452 234 Y N -1.303 119.017 120.300 0.032 0.000 2.626 234 Y HA 0.362 4.954 4.550 0.070 0.000 0.248 234 Y C 1.262 177.189 175.900 0.045 0.000 1.147 234 Y CA 0.100 58.221 58.100 0.036 0.000 1.219 234 Y CB 0.465 38.946 38.460 0.035 0.000 1.279 234 Y HN 0.212 nan 8.280 nan 0.000 0.541 235 G N 0.942 109.824 108.800 0.136 0.000 2.160 235 G HA2 -0.295 3.707 3.960 0.070 0.000 0.251 235 G HA3 -0.295 3.707 3.960 0.070 0.000 0.251 235 G C 0.112 175.099 174.900 0.145 0.000 1.008 235 G CA 0.484 45.653 45.100 0.114 0.000 0.724 235 G HN 0.247 nan 8.290 nan 0.000 0.514 236 T N 1.509 116.179 114.554 0.193 0.000 2.817 236 T HA 0.426 4.818 4.350 0.070 0.000 0.295 236 T C 0.730 175.594 174.700 0.274 0.000 0.958 236 T CA 0.699 62.941 62.100 0.236 0.000 1.157 236 T CB 1.001 70.051 68.868 0.304 0.000 0.898 236 T HN 0.300 nan 8.240 nan 0.000 0.536 237 S N 3.182 119.018 115.700 0.227 0.000 2.452 237 S HA 0.445 4.957 4.470 0.070 0.000 0.284 237 S C -0.813 173.942 174.600 0.259 0.000 1.171 237 S CA -0.568 57.763 58.200 0.218 0.000 1.064 237 S CB 0.175 63.448 63.200 0.122 0.000 0.967 237 S HN 0.513 nan 8.310 nan 0.000 0.484 238 Y N 1.616 121.969 120.300 0.089 0.000 2.509 238 Y HA 0.525 5.117 4.550 0.069 0.000 0.341 238 Y C 0.309 176.277 175.900 0.113 0.000 1.038 238 Y CA -1.004 57.152 58.100 0.093 0.000 1.089 238 Y CB 1.371 39.886 38.460 0.093 0.000 1.241 238 Y HN 0.430 nan 8.280 nan 0.000 0.468 239 K N 1.661 122.176 120.400 0.193 0.000 2.156 239 K HA 0.543 4.905 4.320 0.070 0.000 0.250 239 K C -1.712 175.008 176.600 0.200 0.000 0.955 239 K CA -0.599 55.753 56.287 0.108 0.000 0.855 239 K CB 1.297 33.779 32.500 -0.030 0.000 1.101 239 K HN 0.530 nan 8.250 nan 0.000 0.434 240 Y N -1.512 118.800 120.300 0.020 0.000 2.534 240 Y HA 0.854 5.446 4.550 0.069 0.000 0.345 240 Y C -0.158 175.718 175.900 -0.039 0.000 1.031 240 Y CA -1.097 57.011 58.100 0.013 0.000 1.022 240 Y CB 1.757 40.265 38.460 0.080 0.000 1.292 240 Y HN 0.655 nan 8.280 nan 0.000 0.459 241 G N 0.479 109.213 108.800 -0.111 0.000 2.327 241 G HA2 0.437 4.439 3.960 0.070 0.000 0.291 241 G HA3 0.437 4.439 3.960 0.070 0.000 0.291 241 G C -1.415 172.932 174.900 -0.921 0.000 1.290 241 G CA -0.561 44.292 45.100 -0.411 0.000 0.857 241 G HN 1.249 nan 8.290 nan 0.000 0.520 242 S N -0.826 114.380 115.700 -0.822 0.000 2.603 242 S HA 0.486 4.997 4.470 0.070 0.000 0.268 242 S C 1.646 176.032 174.600 -0.357 0.000 1.317 242 S CA -0.054 57.739 58.200 -0.679 0.000 1.012 242 S CB 0.987 63.979 63.200 -0.347 0.000 0.926 242 S HN 0.631 nan 8.310 nan 0.000 0.539 243 I N 1.300 121.727 120.570 -0.238 0.000 2.099 243 I HA -0.189 4.023 4.170 0.070 0.000 0.239 243 I C 2.473 178.540 176.117 -0.084 0.000 1.066 243 I CA 1.694 62.917 61.300 -0.129 0.000 1.324 243 I CB -0.438 37.542 38.000 -0.033 0.000 1.037 243 I HN 0.731 nan 8.210 nan 0.000 0.401 244 I N 0.125 120.672 120.570 -0.039 0.000 2.335 244 I HA -0.334 3.878 4.170 0.070 0.000 0.251 244 I C 2.447 178.544 176.117 -0.034 0.000 1.129 244 I CA 1.659 62.959 61.300 -0.001 0.000 1.402 244 I CB -0.027 37.974 38.000 0.001 0.000 1.069 244 I HN 0.271 nan 8.210 nan 0.000 0.424 245 T N -0.702 113.801 114.554 -0.084 0.000 2.894 245 T HA -0.120 4.272 4.350 0.070 0.000 0.258 245 T C 1.804 176.434 174.700 -0.115 0.000 1.043 245 T CA 1.862 63.907 62.100 -0.092 0.000 1.141 245 T CB -0.153 68.650 68.868 -0.108 0.000 0.873 245 T HN 0.617 nan 8.240 nan 0.000 0.449 246 T N -0.541 113.920 114.554 -0.156 0.000 2.976 246 T HA 0.236 4.628 4.350 0.070 0.000 0.257 246 T C 1.702 176.286 174.700 -0.192 0.000 1.051 246 T CA 0.377 62.376 62.100 -0.170 0.000 1.141 246 T CB -0.171 68.584 68.868 -0.189 0.000 0.881 246 T HN 0.314 nan 8.240 nan 0.000 0.461 247 I N -0.667 119.760 120.570 -0.238 0.000 5.513 247 I HA 0.378 4.590 4.170 0.070 0.000 0.233 247 I C 0.116 176.076 176.117 -0.262 0.000 0.920 247 I CA -0.874 60.172 61.300 -0.424 0.000 1.843 247 I CB 0.431 37.951 38.000 -0.800 0.000 1.466 247 I HN 0.290 nan 8.210 nan 0.000 0.469 248 Y N -0.465 119.808 120.300 -0.045 0.000 2.750 248 Y HA 0.442 5.034 4.550 0.069 0.000 0.335 248 Y C -0.695 175.194 175.900 -0.019 0.000 1.252 248 Y CA -2.264 55.817 58.100 -0.031 0.000 1.064 248 Y CB -0.080 38.365 38.460 -0.025 0.000 1.321 248 Y HN 0.176 nan 8.280 nan 0.000 0.451 249 Q N 1.283 121.234 119.800 0.252 0.000 2.337 249 Q HA 0.610 4.992 4.340 0.070 0.000 0.270 249 Q C -1.094 174.955 176.000 0.083 0.000 1.002 249 Q CA 0.251 56.131 55.803 0.128 0.000 0.888 249 Q CB 0.655 29.424 28.738 0.051 0.000 1.222 249 Q HN 0.956 nan 8.270 nan 0.000 0.400 250 A N 2.817 125.713 122.820 0.126 0.000 2.465 250 A HA 0.503 4.864 4.320 0.070 0.000 0.292 250 A C -0.938 176.737 177.584 0.152 0.000 1.041 250 A CA -0.599 51.500 52.037 0.103 0.000 0.718 250 A CB 1.448 20.561 19.000 0.189 0.000 1.266 250 A HN 0.765 nan 8.150 nan 0.000 0.403 251 S N 0.970 116.733 115.700 0.106 0.000 2.690 251 S HA 0.732 5.244 4.470 0.070 0.000 0.291 251 S C 0.916 175.578 174.600 0.103 0.000 1.138 251 S CA 0.098 58.362 58.200 0.107 0.000 1.013 251 S CB 1.398 64.601 63.200 0.005 0.000 1.053 251 S HN 2.622 nan 8.310 nan 0.000 0.539 252 G N 0.279 109.147 108.800 0.114 0.000 2.249 252 G HA2 -0.057 3.945 3.960 0.070 0.000 0.273 252 G HA3 -0.057 3.945 3.960 0.070 0.000 0.273 252 G C 0.452 175.549 174.900 0.329 0.000 1.036 252 G CA -0.101 45.149 45.100 0.250 0.000 0.824 252 G HN 1.334 nan 8.290 nan 0.000 0.504 253 G N -0.777 108.156 108.800 0.221 0.000 2.444 253 G HA2 0.541 4.543 3.960 0.070 0.000 0.268 253 G HA3 0.541 4.543 3.960 0.070 0.000 0.268 253 G C 1.089 175.889 174.900 -0.167 0.000 1.203 253 G CA 0.970 46.124 45.100 0.090 0.000 0.835 253 G HN 1.014 nan 8.290 nan 0.000 0.543 254 S N 1.392 116.726 115.700 -0.610 0.000 2.359 254 S HA -0.184 4.328 4.470 0.070 0.000 0.222 254 S C 2.276 176.571 174.600 -0.509 0.000 1.038 254 S CA 1.193 58.686 58.200 -1.178 0.000 1.051 254 S CB -0.263 62.491 63.200 -0.742 0.000 0.944 254 S HN 0.417 nan 8.310 nan 0.000 0.433 255 I N 2.119 122.606 120.570 -0.138 0.000 2.361 255 I HA -0.102 4.110 4.170 0.070 0.000 0.251 255 I C 1.892 178.022 176.117 0.021 0.000 1.133 255 I CA 1.339 62.629 61.300 -0.016 0.000 1.413 255 I CB -1.534 36.522 38.000 0.092 0.000 1.073 255 I HN 0.348 nan 8.210 nan 0.000 0.424 256 D N -0.597 119.883 120.400 0.133 0.000 2.117 256 D HA -0.222 4.460 4.640 0.070 0.000 0.198 256 D C 1.885 178.383 176.300 0.329 0.000 0.982 256 D CA 0.887 55.102 54.000 0.359 0.000 0.828 256 D CB -0.382 40.780 40.800 0.602 0.000 0.967 256 D HN 0.430 nan 8.370 nan 0.000 0.464 257 W N 2.154 123.470 121.300 0.026 0.000 2.354 257 W HA -0.246 4.457 4.660 0.072 0.000 0.315 257 W C 2.674 179.125 176.519 -0.114 0.000 1.206 257 W CA 2.858 60.201 57.345 -0.002 0.000 1.290 257 W CB -0.530 28.973 29.460 0.071 0.000 1.152 257 W HN 0.018 nan 8.180 nan 0.000 0.489 258 S N -0.816 114.667 115.700 -0.363 0.000 2.374 258 S HA -0.378 4.134 4.470 0.070 0.000 0.227 258 S C 1.917 176.252 174.600 -0.442 0.000 1.037 258 S CA 1.569 59.343 58.200 -0.711 0.000 1.024 258 S CB -1.531 60.999 63.200 -1.118 0.000 0.861 258 S HN 0.512 nan 8.310 nan 0.000 0.456 259 Y N 3.046 123.155 120.300 -0.318 0.000 2.200 259 Y HA 0.010 4.601 4.550 0.069 0.000 0.290 259 Y C 2.093 177.873 175.900 -0.199 0.000 1.137 259 Y CA 1.810 59.775 58.100 -0.226 0.000 1.163 259 Y CB -0.607 37.733 38.460 -0.199 0.000 0.988 259 Y HN 0.248 nan 8.280 nan 0.000 0.518 260 N N -0.010 118.642 118.700 -0.080 0.000 2.443 260 N HA -0.130 4.652 4.740 0.070 0.000 0.184 260 N C 1.185 176.495 175.510 -0.333 0.000 1.037 260 N CA 0.930 53.909 53.050 -0.118 0.000 0.896 260 N CB -0.188 38.315 38.487 0.027 0.000 0.959 260 N HN 0.482 nan 8.380 nan 0.000 0.442 261 Q N -0.815 118.671 119.800 -0.524 0.000 2.425 261 Q HA 0.213 4.595 4.340 0.070 0.000 0.204 261 Q C 0.983 176.771 176.000 -0.353 0.000 0.933 261 Q CA 0.363 55.851 55.803 -0.525 0.000 0.939 261 Q CB 0.250 28.494 28.738 -0.822 0.000 1.044 261 Q HN 0.390 nan 8.270 nan 0.000 0.513 262 G N 1.168 109.737 108.800 -0.386 0.000 2.144 262 G HA2 -0.227 3.775 3.960 0.070 0.000 0.218 262 G HA3 -0.227 3.775 3.960 0.070 0.000 0.218 262 G C 0.102 174.821 174.900 -0.301 0.000 0.988 262 G CA -0.221 44.666 45.100 -0.355 0.000 0.659 262 G HN 0.329 nan 8.290 nan 0.000 0.522 263 I N 1.421 121.822 120.570 -0.281 0.000 2.256 263 I HA 0.189 4.401 4.170 0.070 0.000 0.294 263 I C 1.666 177.696 176.117 -0.146 0.000 1.127 263 I CA -0.348 60.889 61.300 -0.105 0.000 1.247 263 I CB 1.068 39.073 38.000 0.009 0.000 1.460 263 I HN 0.121 nan 8.210 nan 0.000 0.511 264 K N 4.682 124.931 120.400 -0.253 0.000 2.074 264 K HA -0.184 4.178 4.320 0.070 0.000 0.209 264 K C 0.129 176.563 176.600 -0.277 0.000 1.048 264 K CA 1.691 57.775 56.287 -0.338 0.000 0.926 264 K CB 0.044 32.178 32.500 -0.610 0.000 0.713 264 K HN 0.433 nan 8.250 nan 0.000 0.444 265 Y N 1.197 121.606 120.300 0.183 0.000 2.667 265 Y HA 0.163 4.755 4.550 0.069 0.000 0.340 265 Y C -0.423 175.608 175.900 0.217 0.000 1.303 265 Y CA -0.388 57.863 58.100 0.253 0.000 1.769 265 Y CB 0.343 39.086 38.460 0.472 0.000 1.804 265 Y HN -0.163 nan 8.280 nan 0.000 0.451 266 S N 3.173 118.855 115.700 -0.029 0.000 2.448 266 S HA 0.649 5.160 4.470 0.070 0.000 0.320 266 S C -0.822 173.632 174.600 -0.244 0.000 1.071 266 S CA -0.539 57.706 58.200 0.074 0.000 1.113 266 S CB 0.140 63.384 63.200 0.072 0.000 0.972 266 S HN 0.291 nan 8.310 nan 0.000 0.465 267 F N 0.579 120.748 119.950 0.364 0.000 2.588 267 F HA 0.518 5.087 4.527 0.069 0.000 0.310 267 F C 0.439 176.445 175.800 0.342 0.000 1.082 267 F CA -0.721 57.455 58.000 0.293 0.000 0.929 267 F CB 2.217 41.372 39.000 0.258 0.000 1.254 267 F HN 0.200 nan 8.300 nan 0.000 0.455 268 T N 2.552 117.369 114.554 0.439 0.000 2.812 268 T HA 0.557 4.949 4.350 0.070 0.000 0.282 268 T C -1.290 173.631 174.700 0.368 0.000 0.990 268 T CA -0.431 61.907 62.100 0.398 0.000 0.960 268 T CB 0.532 69.543 68.868 0.239 0.000 0.948 268 T HN 0.215 nan 8.240 nan 0.000 0.438 269 F N 2.388 122.548 119.950 0.350 0.000 2.443 269 F HA 0.429 4.998 4.527 0.070 0.000 0.335 269 F C 0.727 176.745 175.800 0.363 0.000 1.104 269 F CA -0.866 57.350 58.000 0.360 0.000 1.013 269 F CB 1.564 40.771 39.000 0.345 0.000 1.136 269 F HN 0.331 nan 8.300 nan 0.000 0.470 270 E N 4.776 125.276 120.200 0.499 0.000 2.207 270 E HA 0.263 4.655 4.350 0.070 0.000 0.250 270 E C -0.634 176.150 176.600 0.307 0.000 0.890 270 E CA -0.612 55.987 56.400 0.331 0.000 0.749 270 E CB 1.770 31.544 29.700 0.124 0.000 1.193 270 E HN 0.333 nan 8.360 nan 0.000 0.423 271 L N 1.611 123.057 121.223 0.372 0.000 2.416 271 L HA 0.371 4.753 4.340 0.070 0.000 0.212 271 L C 0.686 177.672 176.870 0.195 0.000 1.200 271 L CA 0.326 55.372 54.840 0.342 0.000 0.841 271 L CB -0.101 42.159 42.059 0.334 0.000 1.299 271 L HN 0.510 nan 8.230 nan 0.000 0.538 272 R N 1.306 121.915 120.500 0.181 0.000 6.104 272 R HA 0.145 4.527 4.340 0.070 0.000 0.281 272 R C -1.942 174.427 176.300 0.116 0.000 0.830 272 R CA -0.239 55.963 56.100 0.169 0.000 1.582 272 R CB 0.031 30.430 30.300 0.165 0.000 1.270 272 R HN 0.883 nan 8.270 nan 0.000 0.726 273 D N 1.731 122.172 120.400 0.068 0.000 10.678 273 D HA -0.135 4.547 4.640 0.070 0.000 0.327 273 D C -0.520 175.800 176.300 0.032 0.000 3.144 273 D CA 1.184 55.188 54.000 0.007 0.000 2.748 273 D CB -0.423 40.361 40.800 -0.027 0.000 1.230 273 D HN 0.502 nan 8.370 nan 0.000 0.947 274 T N 0.684 115.230 114.554 -0.013 0.000 3.176 274 T HA 0.601 4.993 4.350 0.070 0.000 0.263 274 T C 1.439 176.152 174.700 0.020 0.000 1.021 274 T CA 0.992 63.122 62.100 0.050 0.000 0.905 274 T CB 0.273 69.140 68.868 -0.001 0.000 1.057 274 T HN 1.613 nan 8.240 nan 0.000 0.558 275 G N 1.370 110.029 108.800 -0.234 0.000 2.551 275 G HA2 -0.205 3.797 3.960 0.070 0.000 0.186 275 G HA3 -0.205 3.797 3.960 0.070 0.000 0.186 275 G C 1.092 175.768 174.900 -0.374 0.000 1.002 275 G CA 0.080 44.970 45.100 -0.350 0.000 0.723 275 G HN 0.289 nan 8.290 nan 0.000 0.481 276 R N 0.228 120.523 120.500 -0.340 0.000 2.097 276 R HA -0.049 4.333 4.340 0.070 0.000 0.236 276 R C 1.906 177.821 176.300 -0.642 0.000 1.135 276 R CA 2.458 58.269 56.100 -0.481 0.000 0.934 276 R CB -0.658 29.321 30.300 -0.535 0.000 0.846 276 R HN 0.538 nan 8.270 nan 0.000 0.431 277 Y N -1.592 118.558 120.300 -0.251 0.000 2.535 277 Y HA 0.266 4.858 4.550 0.070 0.000 0.266 277 Y C 1.651 177.324 175.900 -0.379 0.000 1.088 277 Y CA 0.494 58.451 58.100 -0.239 0.000 1.285 277 Y CB -0.159 38.211 38.460 -0.150 0.000 1.166 277 Y HN 0.403 nan 8.280 nan 0.000 0.525 278 G N 0.943 109.402 108.800 -0.569 0.000 2.556 278 G HA2 -0.370 3.631 3.960 0.070 0.000 0.283 278 G HA3 -0.370 3.631 3.960 0.070 0.000 0.283 278 G C 0.611 175.172 174.900 -0.565 0.000 1.177 278 G CA 0.522 44.885 45.100 -1.228 0.000 0.978 278 G HN 0.187 nan 8.290 nan 0.000 0.554 279 F N -0.092 119.819 119.950 -0.066 0.000 2.451 279 F HA 0.280 4.850 4.527 0.071 0.000 0.299 279 F C 2.049 177.777 175.800 -0.119 0.000 1.101 279 F CA 0.772 58.782 58.000 0.018 0.000 1.436 279 F CB -0.150 38.871 39.000 0.036 0.000 1.074 279 F HN 0.102 nan 8.300 nan 0.000 0.553 280 L N 0.943 122.172 121.223 0.010 0.000 3.064 280 L HA 0.190 4.572 4.340 0.070 0.000 0.233 280 L C 0.132 176.992 176.870 -0.017 0.000 1.333 280 L CA -0.127 54.671 54.840 -0.070 0.000 1.140 280 L CB -0.436 41.588 42.059 -0.059 0.000 1.519 280 L HN 0.014 nan 8.230 nan 0.000 0.493 281 L N 2.216 123.455 121.223 0.027 0.000 2.499 281 L HA 0.184 4.566 4.340 0.070 0.000 0.273 281 L C -1.835 175.069 176.870 0.056 0.000 1.195 281 L CA -0.977 53.890 54.840 0.045 0.000 0.882 281 L CB 0.858 42.996 42.059 0.131 0.000 1.133 281 L HN 0.167 nan 8.230 nan 0.000 0.483 282 P HA 0.013 nan 4.420 nan 0.000 0.265 282 P C 0.192 177.473 177.300 -0.032 0.000 1.193 282 P CA 0.010 63.004 63.100 -0.177 0.000 0.765 282 P CB 0.654 32.087 31.700 -0.445 0.000 0.823 283 A N 3.061 125.876 122.820 -0.009 0.000 2.076 283 A HA -0.179 4.183 4.320 0.070 0.000 0.220 283 A C 2.013 179.474 177.584 -0.204 0.000 1.160 283 A CA 1.988 53.894 52.037 -0.218 0.000 0.653 283 A CB -1.454 17.411 19.000 -0.224 0.000 0.801 283 A HN 0.604 nan 8.150 nan 0.000 0.455 284 S N -0.827 114.785 115.700 -0.147 0.000 2.507 284 S HA -0.129 4.383 4.470 0.070 0.000 0.235 284 S C 1.445 175.957 174.600 -0.147 0.000 0.988 284 S CA 1.133 59.252 58.200 -0.135 0.000 0.944 284 S CB -0.280 62.849 63.200 -0.119 0.000 0.762 284 S HN 0.720 nan 8.310 nan 0.000 0.526 285 Q N -0.093 119.620 119.800 -0.145 0.000 2.282 285 Q HA 0.366 4.747 4.340 0.070 0.000 0.206 285 Q C 1.439 177.360 176.000 -0.133 0.000 0.878 285 Q CA -0.130 55.591 55.803 -0.136 0.000 0.944 285 Q CB -0.037 28.647 28.738 -0.090 0.000 1.100 285 Q HN 0.595 nan 8.270 nan 0.000 0.509 286 I N 0.782 121.256 120.570 -0.160 0.000 2.090 286 I HA -0.299 3.913 4.170 0.070 0.000 0.236 286 I C 2.091 178.063 176.117 -0.242 0.000 1.064 286 I CA 1.126 62.319 61.300 -0.177 0.000 1.324 286 I CB -0.288 37.568 38.000 -0.241 0.000 1.044 286 I HN 0.220 nan 8.210 nan 0.000 0.399 287 I N 0.929 121.352 120.570 -0.246 0.000 2.091 287 I HA -0.202 4.010 4.170 0.070 0.000 0.239 287 I C -0.085 175.808 176.117 -0.374 0.000 1.061 287 I CA 2.163 63.252 61.300 -0.351 0.000 1.317 287 I CB -3.028 34.880 38.000 -0.152 0.000 1.031 287 I HN 0.153 nan 8.210 nan 0.000 0.401 288 P HA -0.137 nan 4.420 nan 0.000 0.216 288 P C 1.809 179.048 177.300 -0.102 0.000 1.153 288 P CA 1.917 64.853 63.100 -0.274 0.000 0.858 288 P CB -0.262 31.050 31.700 -0.647 0.000 0.789 289 T N -0.724 113.744 114.554 -0.144 0.000 2.777 289 T HA -0.079 4.313 4.350 0.070 0.000 0.266 289 T C 1.931 176.571 174.700 -0.100 0.000 1.040 289 T CA 1.589 63.663 62.100 -0.045 0.000 1.141 289 T CB -0.953 67.902 68.868 -0.022 0.000 0.868 289 T HN 0.057 nan 8.240 nan 0.000 0.444 290 A N 1.482 124.101 122.820 -0.335 0.000 1.858 290 A HA -0.197 4.165 4.320 0.070 0.000 0.216 290 A C 2.302 179.601 177.584 -0.475 0.000 1.190 290 A CA 1.726 53.441 52.037 -0.537 0.000 0.617 290 A CB -0.823 17.528 19.000 -1.083 0.000 0.827 290 A HN 0.521 nan 8.150 nan 0.000 0.443 291 Q N -0.416 118.989 119.800 -0.659 0.000 2.045 291 Q HA -0.276 4.106 4.340 0.070 0.000 0.206 291 Q C 2.222 178.284 176.000 0.102 0.000 0.991 291 Q CA 2.142 57.800 55.803 -0.242 0.000 0.851 291 Q CB -0.319 28.388 28.738 -0.053 0.000 0.911 291 Q HN 0.955 nan 8.270 nan 0.000 0.418 292 E N -0.314 119.959 120.200 0.121 0.000 2.047 292 E HA -0.157 4.235 4.350 0.070 0.000 0.191 292 E C 1.877 178.538 176.600 0.101 0.000 0.987 292 E CA 1.645 58.119 56.400 0.123 0.000 0.799 292 E CB -0.455 29.355 29.700 0.183 0.000 0.752 292 E HN 0.130 nan 8.360 nan 0.000 0.449 293 T N 1.232 115.863 114.554 0.129 0.000 2.737 293 T HA -0.221 4.171 4.350 0.070 0.000 0.269 293 T C 1.236 176.024 174.700 0.147 0.000 1.040 293 T CA 1.504 63.673 62.100 0.115 0.000 1.142 293 T CB -0.600 68.361 68.868 0.154 0.000 0.861 293 T HN 0.467 nan 8.240 nan 0.000 0.456 294 W N 1.547 122.902 121.300 0.092 0.000 2.358 294 W HA -0.160 4.543 4.660 0.071 0.000 0.303 294 W C 1.380 177.835 176.519 -0.106 0.000 1.208 294 W CA 0.466 57.752 57.345 -0.098 0.000 1.274 294 W CB -0.503 28.988 29.460 0.051 0.000 1.138 294 W HN 0.162 nan 8.180 nan 0.000 0.515 295 L N 1.851 122.940 121.223 -0.222 0.000 2.079 295 L HA -0.113 4.269 4.340 0.070 0.000 0.210 295 L C 2.941 179.636 176.870 -0.291 0.000 1.081 295 L CA 2.461 57.103 54.840 -0.330 0.000 0.752 295 L CB -1.736 40.238 42.059 -0.142 0.000 0.896 295 L HN 0.131 nan 8.230 nan 0.000 0.433 296 G N -1.736 106.969 108.800 -0.158 0.000 2.403 296 G HA2 -0.094 3.908 3.960 0.070 0.000 0.216 296 G HA3 -0.094 3.908 3.960 0.070 0.000 0.216 296 G C 1.617 176.502 174.900 -0.026 0.000 1.154 296 G CA 0.799 45.885 45.100 -0.023 0.000 0.784 296 G HN 0.259 nan 8.290 nan 0.000 0.538 297 V N 0.802 120.601 119.914 -0.191 0.000 2.323 297 V HA -0.039 4.123 4.120 0.070 0.000 0.244 297 V C 2.664 178.572 176.094 -0.309 0.000 1.041 297 V CA 1.168 63.342 62.300 -0.211 0.000 1.025 297 V CB -0.422 31.246 31.823 -0.258 0.000 0.656 297 V HN 0.326 nan 8.190 nan 0.000 0.451 298 L N -0.136 120.719 121.223 -0.614 0.000 2.131 298 L HA -0.196 4.186 4.340 0.070 0.000 0.210 298 L C 2.540 179.210 176.870 -0.333 0.000 1.092 298 L CA 1.933 56.395 54.840 -0.631 0.000 0.759 298 L CB -0.471 40.960 42.059 -1.046 0.000 0.903 298 L HN 0.432 nan 8.230 nan 0.000 0.435 299 T N 0.286 114.662 114.554 -0.296 0.000 2.708 299 T HA -0.199 4.193 4.350 0.070 0.000 0.266 299 T C 1.824 176.419 174.700 -0.174 0.000 1.037 299 T CA 1.698 63.674 62.100 -0.208 0.000 1.146 299 T CB -0.188 68.559 68.868 -0.201 0.000 0.865 299 T HN 0.297 nan 8.240 nan 0.000 0.435 300 I N 0.396 120.856 120.570 -0.183 0.000 2.315 300 I HA -0.110 4.102 4.170 0.070 0.000 0.248 300 I C 2.481 178.532 176.117 -0.111 0.000 1.117 300 I CA 1.162 62.355 61.300 -0.179 0.000 1.404 300 I CB -0.363 37.531 38.000 -0.176 0.000 1.071 300 I HN 0.236 nan 8.210 nan 0.000 0.419 301 M N 0.046 119.592 119.600 -0.090 0.000 2.175 301 M HA -0.183 4.338 4.480 0.070 0.000 0.264 301 M C 2.110 178.366 176.300 -0.073 0.000 1.063 301 M CA 1.710 56.978 55.300 -0.053 0.000 1.119 301 M CB -0.295 32.281 32.600 -0.041 0.000 1.377 301 M HN 0.150 nan 8.290 nan 0.000 0.415 302 E N -0.808 119.339 120.200 -0.089 0.000 2.106 302 E HA -0.239 4.153 4.350 0.070 0.000 0.192 302 E C 1.817 178.368 176.600 -0.082 0.000 0.984 302 E CA 1.182 57.535 56.400 -0.078 0.000 0.806 302 E CB -0.094 29.558 29.700 -0.078 0.000 0.750 302 E HN 0.497 nan 8.360 nan 0.000 0.458 303 H N -0.193 118.762 119.070 -0.192 0.000 2.357 303 H HA -0.058 4.540 4.556 0.069 0.000 0.301 303 H C 2.014 177.172 175.328 -0.283 0.000 1.082 303 H CA 2.004 57.913 56.048 -0.232 0.000 1.342 303 H CB -0.061 29.523 29.762 -0.296 0.000 1.389 303 H HN -0.014 nan 8.280 nan 0.000 0.511 304 T N -0.584 113.791 114.554 -0.298 0.000 2.708 304 T HA -0.163 4.229 4.350 0.070 0.000 0.266 304 T C 2.121 176.773 174.700 -0.081 0.000 1.037 304 T CA 1.372 63.328 62.100 -0.241 0.000 1.146 304 T CB -0.631 68.184 68.868 -0.088 0.000 0.865 304 T HN 0.217 nan 8.240 nan 0.000 0.435 305 V N 2.094 121.961 119.914 -0.078 0.000 2.626 305 V HA -0.108 4.054 4.120 0.070 0.000 0.252 305 V C 1.946 177.999 176.094 -0.068 0.000 1.067 305 V CA 1.559 63.829 62.300 -0.051 0.000 1.081 305 V CB -0.468 31.321 31.823 -0.056 0.000 0.686 305 V HN 0.416 nan 8.190 nan 0.000 0.468 306 N N 0.379 119.008 118.700 -0.118 0.000 2.446 306 N HA 0.048 4.829 4.740 0.070 0.000 0.179 306 N C 0.526 175.950 175.510 -0.144 0.000 1.054 306 N CA 0.414 53.384 53.050 -0.133 0.000 0.905 306 N CB -0.021 38.370 38.487 -0.161 0.000 0.973 306 N HN 0.595 nan 8.380 nan 0.000 0.448 307 N N 0.000 118.608 118.700 -0.153 0.000 1.763 307 N HA 0.000 4.782 4.740 0.070 0.000 0.220 307 N CA 0.000 53.010 53.050 -0.066 0.000 0.885 307 N CB 0.000 38.412 38.487 -0.125 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667