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 1nxd_1_4 DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 D N 1.411 121.812 120.400 0.001 0.000 2.382 2 D HA 0.494 5.134 4.640 0.001 0.000 0.240 2 D C 0.126 176.441 176.300 0.025 0.000 1.146 2 D CA 0.994 54.990 54.000 -0.006 0.000 0.897 2 D CB 0.925 41.688 40.800 -0.061 0.000 1.197 2 D HN 0.367 nan 8.370 nan 0.000 0.432 3 T N 2.242 116.818 114.554 0.036 0.000 2.791 3 T HA 0.451 4.801 4.350 0.001 0.000 0.288 3 T C -0.229 174.507 174.700 0.060 0.000 0.999 3 T CA -0.609 61.533 62.100 0.070 0.000 0.952 3 T CB 0.573 69.493 68.868 0.087 0.000 0.938 3 T HN 0.101 nan 8.240 nan 0.000 0.444 4 I N 3.596 124.215 120.570 0.082 0.000 2.509 4 I HA 0.554 4.724 4.170 0.001 0.000 0.293 4 I C -0.454 175.746 176.117 0.138 0.000 1.020 4 I CA -0.969 60.361 61.300 0.049 0.000 1.088 4 I CB 2.005 39.891 38.000 -0.189 0.000 1.267 4 I HN 0.297 nan 8.210 nan 0.000 0.430 5 V N 4.694 124.673 119.914 0.110 0.000 2.531 5 V HA 0.906 5.026 4.120 0.001 0.000 0.301 5 V C -0.117 176.051 176.094 0.123 0.000 1.034 5 V CA -0.369 62.011 62.300 0.134 0.000 0.865 5 V CB 1.827 33.715 31.823 0.107 0.000 0.995 5 V HN 0.969 nan 8.190 nan 0.000 0.424 6 A N 4.077 127.000 122.820 0.171 0.000 2.610 6 A HA 0.887 5.208 4.320 0.001 0.000 0.291 6 A C -1.683 176.030 177.584 0.215 0.000 1.086 6 A CA -0.547 51.593 52.037 0.172 0.000 0.677 6 A CB 2.064 21.138 19.000 0.124 0.000 1.278 6 A HN 0.620 nan 8.150 nan 0.000 0.414 7 V N 2.015 122.083 119.914 0.256 0.000 2.378 7 V HA 0.448 4.568 4.120 0.001 0.000 0.288 7 V C -0.184 176.001 176.094 0.151 0.000 1.016 7 V CA -0.321 62.110 62.300 0.218 0.000 0.840 7 V CB 1.209 33.197 31.823 0.276 0.000 0.994 7 V HN 0.972 nan 8.190 nan 0.000 0.431 8 E N 5.268 125.518 120.200 0.083 0.000 2.204 8 E HA 0.657 5.007 4.350 0.001 0.000 0.276 8 E C -1.406 175.135 176.600 -0.099 0.000 0.974 8 E CA -0.950 55.463 56.400 0.021 0.000 0.815 8 E CB 1.891 31.622 29.700 0.053 0.000 1.119 8 E HN 0.357 nan 8.360 nan 0.000 0.393 9 L N 3.188 124.307 121.223 -0.173 0.000 2.335 9 L HA 0.231 4.571 4.340 0.001 0.000 0.268 9 L C -0.624 176.210 176.870 -0.060 0.000 1.037 9 L CA -0.292 54.303 54.840 -0.409 0.000 0.895 9 L CB 0.768 42.424 42.059 -0.671 0.000 1.266 9 L HN 0.623 nan 8.230 nan 0.000 0.439 10 D N 0.932 121.290 120.400 -0.070 0.000 2.365 10 D HA 0.109 4.749 4.640 0.001 0.000 0.237 10 D C 1.231 177.591 176.300 0.100 0.000 1.190 10 D CA 0.083 54.027 54.000 -0.093 0.000 0.867 10 D CB 1.320 41.790 40.800 -0.551 0.000 1.050 10 D HN 0.586 nan 8.370 nan 0.000 0.491 11 T N 1.080 115.756 114.554 0.202 0.000 3.081 11 T HA 0.007 4.358 4.350 0.001 0.000 0.255 11 T C 0.569 175.349 174.700 0.133 0.000 1.113 11 T CA 0.183 62.374 62.100 0.152 0.000 1.082 11 T CB -0.079 68.870 68.868 0.135 0.000 0.939 11 T HN 0.356 nan 8.240 nan 0.000 0.506 12 Y N 2.084 122.398 120.300 0.024 0.000 2.326 12 Y HA 0.502 5.052 4.550 0.001 0.000 0.329 12 Y C -3.117 172.834 175.900 0.086 0.000 0.973 12 Y CA -2.968 55.144 58.100 0.020 0.000 1.162 12 Y CB 2.066 40.535 38.460 0.015 0.000 1.147 12 Y HN -0.069 nan 8.280 nan 0.000 0.456 13 P HA 0.186 nan 4.420 nan 0.000 0.276 13 P C -1.435 175.720 177.300 -0.241 0.000 1.264 13 P CA 0.107 63.074 63.100 -0.222 0.000 0.769 13 P CB 0.327 31.881 31.700 -0.243 0.000 0.840 14 N N 1.162 119.866 118.700 0.006 0.000 2.936 14 N HA 0.083 4.823 4.740 0.001 0.000 0.243 14 N C 1.129 176.639 175.510 -0.000 0.000 1.149 14 N CA -0.283 52.812 53.050 0.074 0.000 0.914 14 N CB 0.249 38.830 38.487 0.157 0.000 1.179 14 N HN 0.316 nan 8.380 nan 0.000 0.502 15 T N -2.512 112.015 114.554 -0.045 0.000 2.929 15 T HA -0.205 4.146 4.350 0.001 0.000 0.271 15 T C 1.322 175.999 174.700 -0.039 0.000 1.085 15 T CA 1.033 63.093 62.100 -0.067 0.000 1.125 15 T CB -0.113 68.709 68.868 -0.078 0.000 0.874 15 T HN 0.415 nan 8.240 nan 0.000 0.494 16 D N 2.502 122.896 120.400 -0.009 0.000 2.348 16 D HA -0.073 4.567 4.640 0.001 0.000 0.216 16 D C 1.495 177.788 176.300 -0.011 0.000 0.970 16 D CA 0.493 54.490 54.000 -0.004 0.000 0.889 16 D CB -0.445 40.364 40.800 0.015 0.000 0.912 16 D HN 0.788 nan 8.370 nan 0.000 0.524 17 I N -5.105 115.457 120.570 -0.013 0.000 3.569 17 I HA 0.615 4.785 4.170 0.001 0.000 0.334 17 I C 1.038 177.127 176.117 -0.046 0.000 1.570 17 I CA -0.349 60.936 61.300 -0.024 0.000 1.082 17 I CB 0.846 38.841 38.000 -0.010 0.000 1.323 17 I HN -0.003 nan 8.210 nan 0.000 0.489 18 G N 0.585 109.348 108.800 -0.062 0.000 2.217 18 G HA2 -0.247 3.714 3.960 0.001 0.000 0.246 18 G HA3 -0.247 3.714 3.960 0.001 0.000 0.246 18 G C -0.143 174.677 174.900 -0.134 0.000 0.990 18 G CA 0.112 45.159 45.100 -0.090 0.000 0.627 18 G HN 0.487 nan 8.290 nan 0.000 0.522 19 D N 2.526 122.850 120.400 -0.127 0.000 2.414 19 D HA 0.424 5.065 4.640 0.001 0.000 0.242 19 D C -1.244 174.839 176.300 -0.362 0.000 1.129 19 D CA -0.755 53.107 54.000 -0.230 0.000 0.885 19 D CB 1.221 41.981 40.800 -0.067 0.000 1.198 19 D HN 0.262 nan 8.370 nan 0.000 0.437 20 P HA 0.047 nan 4.420 nan 0.000 0.274 20 P C -0.114 176.779 177.300 -0.679 0.000 1.256 20 P CA -0.381 62.291 63.100 -0.714 0.000 0.795 20 P CB 0.501 31.558 31.700 -1.072 0.000 1.038 21 S N -0.092 115.255 115.700 -0.588 0.000 2.871 21 S HA 0.193 4.663 4.470 0.001 0.000 0.254 21 S C -0.161 174.347 174.600 -0.154 0.000 1.088 21 S CA -0.307 57.717 58.200 -0.294 0.000 1.166 21 S CB -1.652 61.478 63.200 -0.116 0.000 0.826 21 S HN 0.475 nan 8.310 nan 0.000 0.471 22 Y N -4.705 115.603 120.300 0.013 0.000 2.641 22 Y HA 0.710 5.261 4.550 0.001 0.000 0.333 22 Y C -3.582 172.438 175.900 0.200 0.000 1.174 22 Y CA -3.317 54.816 58.100 0.055 0.000 1.057 22 Y CB -0.238 38.251 38.460 0.049 0.000 1.322 22 Y HN -0.136 nan 8.280 nan 0.000 0.457 23 P HA 0.161 nan 4.420 nan 0.000 0.267 23 P C -0.754 176.912 177.300 0.610 0.000 1.200 23 P CA 0.903 64.197 63.100 0.322 0.000 0.772 23 P CB 0.240 31.958 31.700 0.031 0.000 0.855 24 H N 0.900 120.279 119.070 0.515 0.000 2.981 24 H HA 0.563 5.119 4.556 0.001 0.000 0.327 24 H C -0.926 174.610 175.328 0.347 0.000 1.342 24 H CA -1.074 55.267 56.048 0.488 0.000 1.123 24 H CB 0.561 30.528 29.762 0.342 0.000 1.851 24 H HN 0.292 nan 8.280 nan 0.000 0.531 25 I N -0.896 119.816 120.570 0.238 0.000 2.693 25 I HA 0.904 5.074 4.170 0.001 0.000 0.303 25 I C -0.197 176.004 176.117 0.140 0.000 1.025 25 I CA -0.900 60.395 61.300 -0.007 0.000 1.086 25 I CB 2.281 40.176 38.000 -0.174 0.000 1.268 25 I HN 0.817 nan 8.210 nan 0.000 0.440 26 G N 4.783 113.641 108.800 0.096 0.000 2.677 26 G HA2 0.592 4.553 3.960 0.001 0.000 0.291 26 G HA3 0.592 4.553 3.960 0.001 0.000 0.291 26 G C -1.443 173.510 174.900 0.088 0.000 1.435 26 G CA -0.655 44.517 45.100 0.120 0.000 0.826 26 G HN 0.440 nan 8.290 nan 0.000 0.491 27 I N 1.687 122.292 120.570 0.058 0.000 2.321 27 I HA 0.336 4.506 4.170 0.001 0.000 0.291 27 I C -1.017 175.108 176.117 0.013 0.000 0.998 27 I CA -0.904 60.437 61.300 0.068 0.000 1.227 27 I CB 1.321 39.368 38.000 0.078 0.000 1.368 27 I HN 0.269 nan 8.210 nan 0.000 0.466 28 D N 7.282 127.735 120.400 0.088 0.000 2.381 28 D HA 0.405 5.046 4.640 0.001 0.000 0.235 28 D C -0.081 176.297 176.300 0.131 0.000 1.068 28 D CA -0.202 53.850 54.000 0.087 0.000 0.832 28 D CB 2.296 43.223 40.800 0.212 0.000 1.101 28 D HN 0.139 nan 8.370 nan 0.000 0.515 29 I N 2.654 123.260 120.570 0.060 0.000 2.428 29 I HA 0.129 4.300 4.170 0.001 0.000 0.279 29 I C 0.775 176.945 176.117 0.089 0.000 1.040 29 I CA -0.480 60.885 61.300 0.109 0.000 1.171 29 I CB 0.523 38.600 38.000 0.127 0.000 1.312 29 I HN 0.404 nan 8.210 nan 0.000 0.470 30 K N 1.758 122.268 120.400 0.183 0.000 3.130 30 K HA -0.199 4.121 4.320 0.001 0.000 0.282 30 K C 0.185 176.784 176.600 -0.002 0.000 1.145 30 K CA 0.818 57.224 56.287 0.200 0.000 0.831 30 K CB -0.907 31.664 32.500 0.118 0.000 1.226 30 K HN 0.635 nan 8.250 nan 0.000 0.478 31 S N -0.790 114.714 115.700 -0.327 0.000 2.542 31 S HA 0.272 4.742 4.470 0.001 0.000 0.276 31 S C 0.184 174.102 174.600 -1.136 0.000 1.148 31 S CA -0.306 57.421 58.200 -0.787 0.000 0.886 31 S CB 2.271 65.260 63.200 -0.351 0.000 1.109 31 S HN 0.065 nan 8.310 nan 0.000 0.458 32 V N 4.159 123.269 119.914 -1.339 0.000 2.970 32 V HA 0.203 4.323 4.120 0.001 0.000 0.260 32 V C 0.957 176.891 176.094 -0.268 0.000 1.100 32 V CA 1.250 63.150 62.300 -0.667 0.000 1.122 32 V CB -0.533 31.104 31.823 -0.310 0.000 0.721 32 V HN 0.713 nan 8.190 nan 0.000 0.483 33 R N 1.590 121.924 120.500 -0.277 0.000 2.429 33 R HA 0.253 4.593 4.340 0.001 0.000 0.302 33 R C 0.471 176.681 176.300 -0.150 0.000 1.268 33 R CA -0.070 55.932 56.100 -0.162 0.000 1.090 33 R CB 0.269 30.480 30.300 -0.148 0.000 1.102 33 R HN 0.360 nan 8.270 nan 0.000 0.522 34 S N 2.777 118.418 115.700 -0.099 0.000 2.599 34 S HA -0.066 4.404 4.470 0.001 0.000 0.303 34 S C 1.217 175.716 174.600 -0.168 0.000 1.267 34 S CA 0.018 58.161 58.200 -0.096 0.000 1.055 34 S CB 0.553 63.744 63.200 -0.016 0.000 0.790 34 S HN 0.442 nan 8.310 nan 0.000 0.500 35 K N 1.290 121.517 120.400 -0.288 0.000 2.288 35 K HA 0.144 4.464 4.320 0.001 0.000 0.201 35 K C 0.436 176.808 176.600 -0.379 0.000 1.048 35 K CA 0.927 56.929 56.287 -0.474 0.000 0.956 35 K CB -0.067 31.765 32.500 -1.113 0.000 0.746 35 K HN 0.454 nan 8.250 nan 0.000 0.461 36 K N -0.056 120.195 120.400 -0.249 0.000 2.557 36 K HA 0.208 4.529 4.320 0.001 0.000 0.261 36 K C -1.376 175.225 176.600 0.003 0.000 0.932 36 K CA -0.320 55.918 56.287 -0.082 0.000 0.829 36 K CB 1.660 34.157 32.500 -0.005 0.000 1.358 36 K HN 0.042 nan 8.250 nan 0.000 0.430 37 T N -0.526 114.055 114.554 0.046 0.000 2.865 37 T HA 0.943 5.293 4.350 0.001 0.000 0.294 37 T C -1.114 173.677 174.700 0.152 0.000 1.119 37 T CA -0.864 61.305 62.100 0.114 0.000 1.007 37 T CB 1.837 70.754 68.868 0.081 0.000 1.225 37 T HN 0.628 nan 8.240 nan 0.000 0.515 38 A N 0.992 123.945 122.820 0.221 0.000 2.520 38 A HA 0.735 5.056 4.320 0.001 0.000 0.298 38 A C -0.470 177.308 177.584 0.323 0.000 1.051 38 A CA -1.028 51.138 52.037 0.215 0.000 0.690 38 A CB 1.528 20.615 19.000 0.146 0.000 1.281 38 A HN 1.058 nan 8.150 nan 0.000 0.402 39 K N 0.800 121.341 120.400 0.236 0.000 2.436 39 K HA 0.205 4.526 4.320 0.001 0.000 0.275 39 K C -1.124 175.653 176.600 0.295 0.000 0.999 39 K CA 0.193 56.573 56.287 0.155 0.000 0.980 39 K CB 0.436 32.734 32.500 -0.337 0.000 0.919 39 K HN 0.655 nan 8.250 nan 0.000 0.484 40 W N 5.512 126.897 121.300 0.141 0.000 2.554 40 W HA 0.319 4.979 4.660 0.001 0.000 0.324 40 W C -1.252 175.348 176.519 0.134 0.000 1.018 40 W CA -1.099 56.328 57.345 0.136 0.000 1.243 40 W CB 0.803 30.351 29.460 0.146 0.000 1.345 40 W HN 0.495 nan 8.180 nan 0.000 0.441 41 N N 7.866 126.609 118.700 0.072 0.000 2.968 41 N HA 0.090 4.831 4.740 0.001 0.000 0.271 41 N C 0.103 175.438 175.510 -0.292 0.000 1.174 41 N CA -0.097 52.885 53.050 -0.113 0.000 1.096 41 N CB 0.176 38.669 38.487 0.011 0.000 1.403 41 N HN 0.520 nan 8.380 nan 0.000 0.522 42 M N -0.354 118.753 119.600 -0.823 0.000 2.245 42 M HA 0.144 4.625 4.480 0.001 0.000 0.344 42 M C -0.109 175.951 176.300 -0.400 0.000 1.170 42 M CA 0.395 55.234 55.300 -0.768 0.000 1.135 42 M CB 0.514 32.329 32.600 -1.309 0.000 1.574 42 M HN 0.039 nan 8.290 nan 0.000 0.452 43 Q N 2.483 121.987 119.800 -0.495 0.000 2.394 43 Q HA 0.288 4.628 4.340 0.001 0.000 0.259 43 Q C -1.021 174.812 176.000 -0.279 0.000 1.021 43 Q CA -0.664 54.806 55.803 -0.556 0.000 0.805 43 Q CB 1.254 29.390 28.738 -1.004 0.000 1.226 43 Q HN 0.736 nan 8.270 nan 0.000 0.476 44 N N 1.039 119.648 118.700 -0.153 0.000 2.359 44 N HA 0.002 4.743 4.740 0.001 0.000 0.261 44 N C 0.995 176.486 175.510 -0.033 0.000 1.267 44 N CA 1.968 54.988 53.050 -0.050 0.000 0.864 44 N CB 0.381 38.842 38.487 -0.043 0.000 1.063 44 N HN 0.820 nan 8.380 nan 0.000 0.474 45 G N 2.017 110.835 108.800 0.030 0.000 2.189 45 G HA2 -0.262 3.698 3.960 0.001 0.000 0.267 45 G HA3 -0.262 3.698 3.960 0.001 0.000 0.267 45 G C -0.185 174.730 174.900 0.025 0.000 0.975 45 G CA 0.344 45.464 45.100 0.033 0.000 0.644 45 G HN 0.599 nan 8.290 nan 0.000 0.537 46 K N 0.233 120.641 120.400 0.013 0.000 2.164 46 K HA 0.581 4.901 4.320 0.001 0.000 0.258 46 K C 0.280 176.953 176.600 0.121 0.000 0.951 46 K CA -0.798 55.501 56.287 0.019 0.000 0.844 46 K CB 2.565 34.995 32.500 -0.118 0.000 1.099 46 K HN 0.032 nan 8.250 nan 0.000 0.435 47 V N 2.093 122.051 119.914 0.073 0.000 2.508 47 V HA 0.228 4.348 4.120 0.001 0.000 0.281 47 V C 0.875 176.898 176.094 -0.120 0.000 1.041 47 V CA -0.068 62.209 62.300 -0.039 0.000 1.016 47 V CB 0.860 32.669 31.823 -0.024 0.000 0.984 47 V HN 0.913 nan 8.190 nan 0.000 0.478 48 G N 3.411 111.790 108.800 -0.702 0.000 2.644 48 G HA2 0.719 4.680 3.960 0.001 0.000 0.307 48 G HA3 0.719 4.680 3.960 0.001 0.000 0.307 48 G C -0.766 173.594 174.900 -0.899 0.000 1.250 48 G CA -0.499 43.971 45.100 -1.050 0.000 0.996 48 G HN 0.586 nan 8.290 nan 0.000 0.489 49 T N -0.309 113.974 114.554 -0.452 0.000 2.893 49 T HA 0.691 5.042 4.350 0.001 0.000 0.293 49 T C -0.449 174.172 174.700 -0.132 0.000 1.027 49 T CA -0.161 61.816 62.100 -0.205 0.000 0.988 49 T CB 1.775 70.556 68.868 -0.144 0.000 1.043 49 T HN 1.003 nan 8.240 nan 0.000 0.461 50 A N 2.257 124.891 122.820 -0.310 0.000 2.356 50 A HA 0.711 5.031 4.320 0.001 0.000 0.310 50 A C -1.106 176.364 177.584 -0.190 0.000 1.075 50 A CA -0.643 51.150 52.037 -0.407 0.000 0.746 50 A CB 0.959 19.375 19.000 -0.975 0.000 1.221 50 A HN 0.974 nan 8.150 nan 0.000 0.443 51 H N 2.259 121.229 119.070 -0.167 0.000 2.609 51 H HA 0.632 5.188 4.556 0.001 0.000 0.344 51 H C -1.782 173.522 175.328 -0.039 0.000 1.040 51 H CA -0.590 55.409 56.048 -0.081 0.000 1.216 51 H CB 1.080 30.803 29.762 -0.064 0.000 1.529 51 H HN 0.516 nan 8.280 nan 0.000 0.519 52 I N 6.767 127.167 120.570 -0.284 0.000 2.465 52 I HA 0.305 4.475 4.170 0.001 0.000 0.291 52 I C -0.240 175.696 176.117 -0.301 0.000 1.014 52 I CA -0.504 60.684 61.300 -0.186 0.000 1.093 52 I CB 1.776 39.782 38.000 0.010 0.000 1.267 52 I HN 0.439 nan 8.210 nan 0.000 0.431 53 I N 2.844 123.264 120.570 -0.251 0.000 2.865 53 I HA 0.741 4.912 4.170 0.001 0.000 0.302 53 I C -1.735 174.209 176.117 -0.288 0.000 1.140 53 I CA -1.052 60.057 61.300 -0.317 0.000 1.021 53 I CB 2.591 40.396 38.000 -0.325 0.000 1.233 53 I HN 0.617 nan 8.210 nan 0.000 0.427 54 Y N 3.568 123.452 120.300 -0.694 0.000 2.565 54 Y HA 0.532 5.082 4.550 0.000 0.000 0.330 54 Y C -2.020 173.567 175.900 -0.521 0.000 1.150 54 Y CA -0.647 57.063 58.100 -0.649 0.000 1.055 54 Y CB 1.846 39.721 38.460 -0.975 0.000 1.337 54 Y HN 0.980 nan 8.280 nan 0.000 0.457 55 N N 0.147 118.279 118.700 -0.947 0.000 2.396 55 N HA 0.318 5.058 4.740 0.001 0.000 0.275 55 N C -0.611 174.445 175.510 -0.756 0.000 1.218 55 N CA -0.270 52.416 53.050 -0.605 0.000 0.812 55 N CB 1.730 40.006 38.487 -0.352 0.000 1.592 55 N HN 0.451 nan 8.380 nan 0.000 0.480 56 S N -0.399 115.087 115.700 -0.356 0.000 2.555 56 S HA -0.037 4.434 4.470 0.001 0.000 0.230 56 S C 1.132 175.613 174.600 -0.198 0.000 0.978 56 S CA 0.546 58.616 58.200 -0.216 0.000 0.934 56 S CB -0.463 62.716 63.200 -0.034 0.000 0.766 56 S HN 0.378 nan 8.310 nan 0.000 0.533 57 V N 2.185 121.966 119.914 -0.220 0.000 2.331 57 V HA -0.038 4.082 4.120 0.001 0.000 0.242 57 V C 2.112 178.099 176.094 -0.177 0.000 1.034 57 V CA 1.741 63.942 62.300 -0.164 0.000 1.027 57 V CB -0.472 31.265 31.823 -0.144 0.000 0.667 57 V HN 0.437 nan 8.190 nan 0.000 0.457 58 D N -0.503 119.757 120.400 -0.233 0.000 2.305 58 D HA 0.031 4.671 4.640 0.001 0.000 0.206 58 D C 0.776 176.934 176.300 -0.237 0.000 0.974 58 D CA 0.143 54.020 54.000 -0.206 0.000 0.871 58 D CB -0.072 40.611 40.800 -0.195 0.000 0.947 58 D HN 0.373 nan 8.370 nan 0.000 0.516 59 K N 0.593 120.759 120.400 -0.391 0.000 3.278 59 K HA -0.235 4.085 4.320 0.001 0.000 0.270 59 K C 0.124 176.642 176.600 -0.137 0.000 0.955 59 K CA 0.296 56.373 56.287 -0.348 0.000 0.723 59 K CB -1.157 31.280 32.500 -0.105 0.000 1.382 59 K HN 0.149 nan 8.250 nan 0.000 0.461 60 R N 1.501 121.875 120.500 -0.211 0.000 2.483 60 R HA 0.286 4.626 4.340 0.001 0.000 0.303 60 R C -1.243 175.127 176.300 0.117 0.000 0.987 60 R CA -0.895 55.191 56.100 -0.023 0.000 0.881 60 R CB 0.875 31.128 30.300 -0.078 0.000 1.177 60 R HN 0.135 nan 8.270 nan 0.000 0.451 61 L N 3.519 124.905 121.223 0.271 0.000 2.278 61 L HA 0.422 4.763 4.340 0.001 0.000 0.287 61 L C -1.152 175.821 176.870 0.172 0.000 1.072 61 L CA 0.544 55.558 54.840 0.290 0.000 0.819 61 L CB 1.397 43.645 42.059 0.314 0.000 1.176 61 L HN 0.560 nan 8.230 nan 0.000 0.435 62 S N 3.540 119.296 115.700 0.092 0.000 2.566 62 S HA 0.974 5.444 4.470 0.001 0.000 0.298 62 S C -0.776 173.840 174.600 0.026 0.000 1.083 62 S CA -0.400 57.833 58.200 0.055 0.000 0.978 62 S CB 1.866 65.072 63.200 0.010 0.000 1.073 62 S HN 0.920 nan 8.310 nan 0.000 0.491 63 A N 1.403 124.241 122.820 0.030 0.000 2.515 63 A HA 0.828 5.148 4.320 0.001 0.000 0.298 63 A C -1.545 176.038 177.584 -0.002 0.000 1.059 63 A CA -0.642 51.398 52.037 0.005 0.000 0.698 63 A CB 1.358 20.377 19.000 0.032 0.000 1.289 63 A HN 0.618 nan 8.150 nan 0.000 0.404 64 V N 1.656 121.566 119.914 -0.008 0.000 2.577 64 V HA 0.586 4.706 4.120 0.001 0.000 0.303 64 V C -0.731 175.327 176.094 -0.060 0.000 1.042 64 V CA -0.515 61.782 62.300 -0.006 0.000 0.872 64 V CB 1.638 33.487 31.823 0.044 0.000 0.998 64 V HN 0.752 nan 8.190 nan 0.000 0.423 65 V N 4.055 123.905 119.914 -0.106 0.000 2.540 65 V HA 0.921 5.041 4.120 0.001 0.000 0.302 65 V C -0.131 175.914 176.094 -0.081 0.000 1.035 65 V CA -0.182 62.012 62.300 -0.176 0.000 0.873 65 V CB 2.002 33.560 31.823 -0.441 0.000 0.992 65 V HN 1.100 nan 8.190 nan 0.000 0.428 66 S N 3.668 119.295 115.700 -0.122 0.000 2.611 66 S HA 0.780 5.250 4.470 0.001 0.000 0.268 66 S C -1.797 172.627 174.600 -0.295 0.000 1.156 66 S CA -0.859 57.288 58.200 -0.088 0.000 0.817 66 S CB 1.477 64.686 63.200 0.014 0.000 1.122 66 S HN 0.397 nan 8.310 nan 0.000 0.466 67 Y N -0.021 120.337 120.300 0.096 0.000 2.524 67 Y HA 0.662 5.213 4.550 0.001 0.000 0.344 67 Y C -2.596 173.315 175.900 0.020 0.000 1.012 67 Y CA -2.260 55.862 58.100 0.035 0.000 1.068 67 Y CB 1.148 39.637 38.460 0.049 0.000 1.249 67 Y HN 0.455 nan 8.280 nan 0.000 0.468 68 P HA 0.049 nan 4.420 nan 0.000 0.266 68 P C -0.594 176.758 177.300 0.086 0.000 1.195 68 P CA 0.580 63.730 63.100 0.083 0.000 0.768 68 P CB 0.222 31.956 31.700 0.056 0.000 0.838 69 N N -0.936 117.800 118.700 0.060 0.000 2.782 69 N HA -0.164 4.576 4.740 0.001 0.000 0.251 69 N C -0.414 175.133 175.510 0.061 0.000 1.101 69 N CA 0.415 53.495 53.050 0.049 0.000 0.764 69 N CB -1.115 37.393 38.487 0.035 0.000 1.122 69 N HN 0.546 nan 8.380 nan 0.000 0.561 70 A N -0.123 122.751 122.820 0.092 0.000 2.498 70 A HA 0.570 4.890 4.320 0.001 0.000 0.298 70 A C -1.119 176.531 177.584 0.110 0.000 1.075 70 A CA -0.653 51.449 52.037 0.108 0.000 0.714 70 A CB 1.259 20.360 19.000 0.167 0.000 1.299 70 A HN 0.072 nan 8.150 nan 0.000 0.407 71 D N 2.038 122.498 120.400 0.099 0.000 2.425 71 D HA 0.372 5.013 4.640 0.001 0.000 0.247 71 D C 0.961 177.337 176.300 0.126 0.000 1.147 71 D CA 0.695 54.749 54.000 0.090 0.000 0.879 71 D CB 1.103 41.946 40.800 0.071 0.000 1.179 71 D HN 0.601 nan 8.370 nan 0.000 0.456 72 S N 0.676 116.435 115.700 0.100 0.000 2.645 72 S HA 0.667 5.137 4.470 0.001 0.000 0.266 72 S C -0.156 174.512 174.600 0.114 0.000 1.258 72 S CA -0.951 57.312 58.200 0.105 0.000 0.990 72 S CB 1.475 64.709 63.200 0.057 0.000 0.967 72 S HN 0.461 nan 8.310 nan 0.000 0.556 73 A N 1.116 124.005 122.820 0.114 0.000 2.330 73 A HA 0.731 5.051 4.320 0.001 0.000 0.327 73 A C -0.152 177.460 177.584 0.047 0.000 1.155 73 A CA -0.714 51.390 52.037 0.111 0.000 0.803 73 A CB 1.066 20.172 19.000 0.177 0.000 1.208 73 A HN 0.824 nan 8.150 nan 0.000 0.477 74 T N 0.967 115.553 114.554 0.054 0.000 2.893 74 T HA 0.621 4.971 4.350 0.001 0.000 0.293 74 T C -1.219 173.514 174.700 0.055 0.000 1.027 74 T CA -0.485 61.640 62.100 0.040 0.000 0.988 74 T CB 1.606 70.498 68.868 0.040 0.000 1.043 74 T HN 1.118 nan 8.240 nan 0.000 0.461 75 V N 1.861 121.808 119.914 0.054 0.000 2.888 75 V HA 0.826 4.946 4.120 0.001 0.000 0.309 75 V C -1.343 174.804 176.094 0.090 0.000 1.114 75 V CA -0.239 62.108 62.300 0.077 0.000 0.940 75 V CB 2.356 34.228 31.823 0.083 0.000 1.021 75 V HN 0.979 nan 8.190 nan 0.000 0.426 76 S N 4.835 120.603 115.700 0.113 0.000 2.569 76 S HA 0.806 5.277 4.470 0.001 0.000 0.280 76 S C -1.960 172.777 174.600 0.228 0.000 1.111 76 S CA -0.470 57.812 58.200 0.136 0.000 0.887 76 S CB 1.904 65.154 63.200 0.084 0.000 1.095 76 S HN 0.897 nan 8.310 nan 0.000 0.476 77 Y N 1.325 121.664 120.300 0.065 0.000 2.399 77 Y HA 0.327 4.877 4.550 0.000 0.000 0.327 77 Y C -1.758 174.188 175.900 0.077 0.000 1.111 77 Y CA -0.986 57.153 58.100 0.066 0.000 1.047 77 Y CB 1.097 39.601 38.460 0.073 0.000 1.259 77 Y HN 0.559 nan 8.280 nan 0.000 0.434 78 D N 4.959 125.081 120.400 -0.463 0.000 2.343 78 D HA 0.405 5.046 4.640 0.001 0.000 0.255 78 D C -0.947 175.000 176.300 -0.589 0.000 1.187 78 D CA 0.627 54.397 54.000 -0.383 0.000 0.875 78 D CB 1.759 42.397 40.800 -0.269 0.000 1.136 78 D HN 0.372 nan 8.370 nan 0.000 0.469 79 V N 2.545 122.336 119.914 -0.205 0.000 2.852 79 V HA 0.133 4.253 4.120 0.001 0.000 0.300 79 V C -1.668 174.474 176.094 0.079 0.000 1.205 79 V CA -0.881 61.364 62.300 -0.092 0.000 0.940 79 V CB 2.475 34.321 31.823 0.038 0.000 1.047 79 V HN 0.351 nan 8.190 nan 0.000 0.429 80 D N 5.595 126.010 120.400 0.025 0.000 2.441 80 D HA 0.278 4.918 4.640 0.001 0.000 0.221 80 D C 1.226 177.517 176.300 -0.016 0.000 1.156 80 D CA -0.082 53.940 54.000 0.036 0.000 0.896 80 D CB 1.173 41.947 40.800 -0.045 0.000 1.028 80 D HN 0.628 nan 8.370 nan 0.000 0.509 81 L N 2.542 123.773 121.223 0.014 0.000 2.349 81 L HA -0.167 4.173 4.340 0.001 0.000 0.220 81 L C 1.316 178.021 176.870 -0.275 0.000 1.130 81 L CA 0.698 55.479 54.840 -0.098 0.000 0.791 81 L CB -0.095 41.858 42.059 -0.177 0.000 0.918 81 L HN 0.282 nan 8.230 nan 0.000 0.444 82 D N 0.205 120.306 120.400 -0.499 0.000 2.218 82 D HA -0.159 4.481 4.640 0.001 0.000 0.204 82 D C 1.448 177.275 176.300 -0.789 0.000 0.976 82 D CA 1.154 54.418 54.000 -1.227 0.000 0.853 82 D CB -0.182 40.054 40.800 -0.940 0.000 0.939 82 D HN 0.450 nan 8.370 nan 0.000 0.481 83 N N -0.892 117.595 118.700 -0.356 0.000 2.270 83 N HA 0.070 4.810 4.740 0.001 0.000 0.198 83 N C 0.686 176.160 175.510 -0.060 0.000 1.117 83 N CA -0.179 52.769 53.050 -0.171 0.000 0.845 83 N CB 1.270 39.691 38.487 -0.110 0.000 0.980 83 N HN -0.008 nan 8.380 nan 0.000 0.486 84 V N 0.178 120.066 119.914 -0.043 0.000 2.948 84 V HA 0.205 4.325 4.120 0.001 0.000 0.234 84 V C 0.477 176.635 176.094 0.108 0.000 1.205 84 V CA 0.373 62.698 62.300 0.043 0.000 1.234 84 V CB 0.412 32.266 31.823 0.053 0.000 1.020 84 V HN 0.075 nan 8.190 nan 0.000 0.491 85 L N 2.449 123.766 121.223 0.156 0.000 2.360 85 L HA 0.447 4.788 4.340 0.001 0.000 0.271 85 L C -2.240 174.923 176.870 0.489 0.000 1.057 85 L CA -1.755 53.245 54.840 0.267 0.000 0.803 85 L CB 1.260 43.476 42.059 0.262 0.000 1.207 85 L HN 0.120 nan 8.230 nan 0.000 0.445 86 P HA 0.034 nan 4.420 nan 0.000 0.274 86 P C 0.066 177.479 177.300 0.188 0.000 1.256 86 P CA -0.316 62.978 63.100 0.323 0.000 0.795 86 P CB 0.959 32.769 31.700 0.183 0.000 1.038 87 E N 0.240 120.312 120.200 -0.215 0.000 2.085 87 E HA -0.147 4.203 4.350 0.001 0.000 0.194 87 E C -0.240 176.054 176.600 -0.510 0.000 0.994 87 E CA 1.151 56.986 56.400 -0.941 0.000 0.801 87 E CB -0.017 29.182 29.700 -0.836 0.000 0.743 87 E HN 0.416 nan 8.360 nan 0.000 0.453 88 W N 0.249 121.433 121.300 -0.193 0.000 2.520 88 W HA 0.389 5.049 4.660 0.000 0.000 0.323 88 W C -0.295 176.198 176.519 -0.044 0.000 1.062 88 W CA -0.773 56.504 57.345 -0.114 0.000 1.215 88 W CB 1.431 30.793 29.460 -0.163 0.000 1.340 88 W HN -0.163 nan 8.180 nan 0.000 0.516 89 V N 0.083 120.120 119.914 0.205 0.000 3.103 89 V HA 0.693 4.814 4.120 0.001 0.000 0.311 89 V C -0.829 175.320 176.094 0.091 0.000 1.322 89 V CA -1.743 60.624 62.300 0.112 0.000 1.063 89 V CB 2.164 34.013 31.823 0.043 0.000 1.090 89 V HN 0.549 nan 8.190 nan 0.000 0.462 90 R N -0.151 120.353 120.500 0.006 0.000 2.807 90 R HA 0.853 5.193 4.340 0.001 0.000 0.276 90 R C -1.323 174.860 176.300 -0.196 0.000 0.979 90 R CA -0.497 55.582 56.100 -0.034 0.000 0.928 90 R CB 2.358 32.639 30.300 -0.032 0.000 1.191 90 R HN 1.047 nan 8.270 nan 0.000 0.471 91 V N -1.319 118.453 119.914 -0.237 0.000 2.864 91 V HA 1.023 5.144 4.120 0.001 0.000 0.314 91 V C -0.076 175.810 176.094 -0.347 0.000 1.073 91 V CA -0.422 61.601 62.300 -0.462 0.000 0.956 91 V CB 1.737 33.269 31.823 -0.486 0.000 1.023 91 V HN 0.931 nan 8.190 nan 0.000 0.435 92 G N 1.891 110.155 108.800 -0.894 0.000 2.554 92 G HA2 0.626 4.586 3.960 0.001 0.000 0.306 92 G HA3 0.626 4.586 3.960 0.001 0.000 0.306 92 G C -1.966 172.396 174.900 -0.898 0.000 1.320 92 G CA -0.980 43.678 45.100 -0.736 0.000 0.800 92 G HN 0.885 nan 8.290 nan 0.000 0.481 93 L N 0.364 121.219 121.223 -0.613 0.000 2.362 93 L HA 0.803 5.144 4.340 0.001 0.000 0.271 93 L C -0.040 176.776 176.870 -0.089 0.000 1.002 93 L CA -0.887 53.668 54.840 -0.475 0.000 0.818 93 L CB 2.196 43.738 42.059 -0.861 0.000 1.298 93 L HN 0.593 nan 8.230 nan 0.000 0.420 94 S N 1.201 116.850 115.700 -0.085 0.000 2.569 94 S HA 0.959 5.429 4.470 0.001 0.000 0.280 94 S C -1.368 173.139 174.600 -0.154 0.000 1.111 94 S CA -0.168 57.953 58.200 -0.131 0.000 0.887 94 S CB 2.086 65.120 63.200 -0.277 0.000 1.095 94 S HN 0.830 nan 8.310 nan 0.000 0.476 95 A N 1.579 124.317 122.820 -0.137 0.000 2.610 95 A HA 0.906 5.226 4.320 0.001 0.000 0.291 95 A C -0.742 176.792 177.584 -0.082 0.000 1.086 95 A CA -0.238 51.741 52.037 -0.097 0.000 0.677 95 A CB 1.202 20.153 19.000 -0.081 0.000 1.278 95 A HN 1.807 nan 8.150 nan 0.000 0.414 96 S N -0.707 114.962 115.700 -0.053 0.000 2.615 96 S HA 0.920 5.390 4.470 0.001 0.000 0.269 96 S C -0.541 174.041 174.600 -0.030 0.000 1.161 96 S CA 0.125 58.295 58.200 -0.049 0.000 0.817 96 S CB 1.408 64.574 63.200 -0.057 0.000 1.131 96 S HN 2.306 nan 8.310 nan 0.000 0.467 97 T N -2.173 112.357 114.554 -0.040 0.000 2.864 97 T HA 0.910 5.260 4.350 0.001 0.000 0.299 97 T C 0.335 174.992 174.700 -0.071 0.000 1.166 97 T CA -0.197 61.878 62.100 -0.042 0.000 1.007 97 T CB 1.215 70.068 68.868 -0.025 0.000 1.219 97 T HN 1.434 nan 8.240 nan 0.000 0.506 98 G N -0.058 108.677 108.800 -0.108 0.000 3.420 98 G HA2 0.439 4.399 3.960 0.001 0.000 0.183 98 G HA3 0.439 4.399 3.960 0.001 0.000 0.183 98 G C 0.434 175.213 174.900 -0.202 0.000 1.315 98 G CA -0.000 45.012 45.100 -0.146 0.000 0.958 98 G HN 0.779 nan 8.290 nan 0.000 0.745 99 L N -0.157 120.863 121.223 -0.338 0.000 2.141 99 L HA 0.371 4.711 4.340 0.001 0.000 0.209 99 L C 0.408 176.938 176.870 -0.565 0.000 1.094 99 L CA 0.861 55.402 54.840 -0.498 0.000 0.763 99 L CB -0.572 41.051 42.059 -0.727 0.000 0.908 99 L HN 0.375 nan 8.230 nan 0.000 0.437 100 Y N 0.064 120.272 120.300 -0.153 0.000 2.567 100 Y HA 0.492 5.042 4.550 0.000 0.000 0.333 100 Y C 0.269 176.110 175.900 -0.099 0.000 1.106 100 Y CA -1.262 56.774 58.100 -0.108 0.000 1.157 100 Y CB 1.014 39.367 38.460 -0.177 0.000 1.277 100 Y HN -0.123 nan 8.280 nan 0.000 0.490 101 K N 0.783 121.262 120.400 0.132 0.000 2.439 101 K HA 0.707 5.028 4.320 0.001 0.000 0.260 101 K C -1.618 175.022 176.600 0.066 0.000 1.032 101 K CA -0.797 55.529 56.287 0.066 0.000 0.882 101 K CB 2.832 35.359 32.500 0.044 0.000 1.420 101 K HN 0.898 nan 8.250 nan 0.000 0.455 102 E N -0.826 119.407 120.200 0.055 0.000 2.403 102 E HA 0.168 4.519 4.350 0.001 0.000 0.280 102 E C -1.313 175.324 176.600 0.063 0.000 1.101 102 E CA -0.925 55.515 56.400 0.066 0.000 0.856 102 E CB 0.715 30.463 29.700 0.081 0.000 1.303 102 E HN 0.689 nan 8.360 nan 0.000 0.441 103 T N -0.519 114.081 114.554 0.075 0.000 2.910 103 T HA 0.405 4.755 4.350 0.001 0.000 0.293 103 T C -0.134 174.622 174.700 0.093 0.000 1.015 103 T CA -0.606 61.536 62.100 0.070 0.000 1.094 103 T CB 0.243 69.157 68.868 0.076 0.000 0.968 103 T HN 0.515 nan 8.240 nan 0.000 0.521 104 N N 1.256 119.996 118.700 0.067 0.000 2.813 104 N HA 0.254 4.995 4.740 0.001 0.000 0.282 104 N C -1.035 174.509 175.510 0.056 0.000 1.748 104 N CA -0.528 52.566 53.050 0.074 0.000 0.860 104 N CB 0.934 39.432 38.487 0.019 0.000 1.204 104 N HN 0.602 nan 8.380 nan 0.000 0.490 105 T N 1.272 115.890 114.554 0.107 0.000 2.817 105 T HA 0.304 4.654 4.350 0.001 0.000 0.293 105 T C 0.199 174.979 174.700 0.134 0.000 0.964 105 T CA -0.152 61.997 62.100 0.083 0.000 1.085 105 T CB 1.072 69.999 68.868 0.098 0.000 0.921 105 T HN 0.095 nan 8.240 nan 0.000 0.502 106 I N 4.451 125.039 120.570 0.030 0.000 2.339 106 I HA 0.233 4.403 4.170 0.001 0.000 0.290 106 I C 0.388 176.604 176.117 0.164 0.000 0.994 106 I CA -0.680 60.677 61.300 0.095 0.000 1.191 106 I CB 1.403 39.328 38.000 -0.124 0.000 1.343 106 I HN 0.538 nan 8.210 nan 0.000 0.458 107 L N 4.550 125.966 121.223 0.322 0.000 2.463 107 L HA 0.137 4.477 4.340 0.001 0.000 0.219 107 L C 0.764 177.954 176.870 0.534 0.000 1.088 107 L CA 0.604 55.666 54.840 0.369 0.000 0.849 107 L CB -0.209 41.995 42.059 0.242 0.000 1.012 107 L HN 0.790 nan 8.230 nan 0.000 0.468 108 S N -2.835 113.232 115.700 0.611 0.000 2.565 108 S HA 0.532 5.002 4.470 0.001 0.000 0.274 108 S C -2.095 172.985 174.600 0.799 0.000 1.144 108 S CA -0.803 57.771 58.200 0.623 0.000 0.849 108 S CB 1.433 64.858 63.200 0.376 0.000 1.103 108 S HN 0.084 nan 8.310 nan 0.000 0.455 109 W N 2.533 124.173 121.300 0.567 0.000 3.615 109 W HA 0.671 5.332 4.660 0.001 0.000 0.319 109 W C -1.349 175.450 176.519 0.467 0.000 1.172 109 W CA -0.130 57.569 57.345 0.589 0.000 1.240 109 W CB 1.481 31.380 29.460 0.731 0.000 1.313 109 W HN 1.316 nan 8.180 nan 0.000 0.487 110 S N 4.670 120.517 115.700 0.246 0.000 2.570 110 S HA 0.902 5.373 4.470 0.001 0.000 0.286 110 S C -1.604 172.746 174.600 -0.418 0.000 1.099 110 S CA -0.635 57.430 58.200 -0.224 0.000 0.913 110 S CB 2.728 65.906 63.200 -0.036 0.000 1.085 110 S HN 0.717 nan 8.310 nan 0.000 0.480 111 F N 0.500 119.778 119.950 -1.119 0.000 2.628 111 F HA 0.661 5.188 4.527 0.000 0.000 0.309 111 F C -1.411 174.003 175.800 -0.643 0.000 1.108 111 F CA 0.005 57.449 58.000 -0.926 0.000 0.971 111 F CB 2.054 40.205 39.000 -1.415 0.000 1.279 111 F HN 0.768 nan 8.300 nan 0.000 0.441 112 T N 3.542 117.453 114.554 -1.071 0.000 2.921 112 T HA 0.557 4.907 4.350 0.001 0.000 0.297 112 T C -1.430 172.784 174.700 -0.810 0.000 1.013 112 T CA -0.774 60.937 62.100 -0.649 0.000 0.990 112 T CB 1.610 70.320 68.868 -0.263 0.000 1.023 112 T HN 0.598 nan 8.240 nan 0.000 0.447 113 S N 2.415 117.836 115.700 -0.464 0.000 2.538 113 S HA 0.740 5.211 4.470 0.001 0.000 0.288 113 S C -1.454 173.117 174.600 -0.049 0.000 1.108 113 S CA -0.794 57.295 58.200 -0.185 0.000 0.971 113 S CB 0.760 63.988 63.200 0.046 0.000 1.041 113 S HN 0.608 nan 8.310 nan 0.000 0.483 114 K N 2.948 123.339 120.400 -0.015 0.000 2.464 114 K HA 0.611 4.931 4.320 0.001 0.000 0.253 114 K C -1.583 175.008 176.600 -0.015 0.000 0.933 114 K CA -0.694 55.582 56.287 -0.019 0.000 0.801 114 K CB 2.045 34.518 32.500 -0.044 0.000 1.271 114 K HN 0.493 nan 8.250 nan 0.000 0.430 115 L N 2.317 123.520 121.223 -0.032 0.000 2.441 115 L HA 0.422 4.762 4.340 0.001 0.000 0.270 115 L C -0.767 176.079 176.870 -0.040 0.000 0.973 115 L CA -0.708 54.097 54.840 -0.058 0.000 0.842 115 L CB 1.950 43.924 42.059 -0.141 0.000 1.239 115 L HN 0.444 nan 8.230 nan 0.000 0.406 116 K N 2.370 122.747 120.400 -0.037 0.000 2.240 116 K HA 0.326 4.646 4.320 0.001 0.000 0.271 116 K C -0.079 176.520 176.600 -0.002 0.000 1.018 116 K CA -0.201 56.069 56.287 -0.027 0.000 0.874 116 K CB 1.662 34.125 32.500 -0.063 0.000 1.098 116 K HN 0.529 nan 8.250 nan 0.000 0.458 117 S N 2.751 118.474 115.700 0.038 0.000 2.560 117 S HA -0.021 4.449 4.470 0.001 0.000 0.284 117 S C 1.004 175.695 174.600 0.150 0.000 1.327 117 S CA -0.151 58.093 58.200 0.074 0.000 1.055 117 S CB 0.516 63.763 63.200 0.078 0.000 0.868 117 S HN 0.821 nan 8.310 nan 0.000 0.506 118 N N 2.029 120.810 118.700 0.134 0.000 2.416 118 N HA -0.072 4.668 4.740 0.001 0.000 0.177 118 N C 1.531 177.135 175.510 0.157 0.000 1.036 118 N CA 1.109 54.272 53.050 0.188 0.000 0.901 118 N CB 0.007 38.559 38.487 0.108 0.000 0.976 118 N HN 0.734 nan 8.380 nan 0.000 0.444 119 S N -1.129 114.623 115.700 0.086 0.000 2.470 119 S HA -0.016 4.455 4.470 0.001 0.000 0.222 119 S C 1.735 176.318 174.600 -0.028 0.000 1.024 119 S CA 1.084 59.294 58.200 0.016 0.000 0.931 119 S CB 0.142 63.357 63.200 0.025 0.000 0.791 119 S HN 0.372 nan 8.310 nan 0.000 0.513 120 T N -2.976 111.593 114.554 0.025 0.000 2.958 120 T HA 0.304 4.654 4.350 0.001 0.000 0.256 120 T C 0.456 175.210 174.700 0.091 0.000 0.983 120 T CA 0.362 62.468 62.100 0.010 0.000 0.924 120 T CB -0.721 68.168 68.868 0.035 0.000 1.136 120 T HN 0.559 nan 8.240 nan 0.000 0.506 121 H N 1.208 120.281 119.070 0.005 0.000 2.992 121 H HA -0.111 4.445 4.556 0.000 0.000 0.266 121 H C -0.415 174.913 175.328 -0.001 0.000 1.200 121 H CA 0.563 56.611 56.048 -0.000 0.000 1.135 121 H CB -1.273 28.488 29.762 -0.002 0.000 1.282 121 H HN 0.610 nan 8.280 nan 0.000 0.351 122 E N 0.718 120.986 120.200 0.114 0.000 2.250 122 E HA 0.360 4.711 4.350 0.001 0.000 0.269 122 E C 0.008 176.633 176.600 0.041 0.000 1.018 122 E CA -0.397 56.041 56.400 0.063 0.000 0.873 122 E CB 1.516 31.248 29.700 0.053 0.000 1.134 122 E HN 0.074 nan 8.360 nan 0.000 0.403 123 T N 1.810 116.379 114.554 0.025 0.000 2.888 123 T HA 0.391 4.742 4.350 0.001 0.000 0.284 123 T C -0.555 174.160 174.700 0.025 0.000 1.017 123 T CA -0.854 61.255 62.100 0.013 0.000 1.022 123 T CB 0.857 69.722 68.868 -0.005 0.000 1.013 123 T HN 0.246 nan 8.240 nan 0.000 0.465 124 N N 0.979 119.694 118.700 0.026 0.000 2.362 124 N HA 0.763 5.503 4.740 0.001 0.000 0.298 124 N C -1.054 174.479 175.510 0.039 0.000 1.048 124 N CA -0.428 52.651 53.050 0.050 0.000 0.858 124 N CB 1.716 40.245 38.487 0.071 0.000 1.218 124 N HN 0.873 nan 8.380 nan 0.000 0.488 125 A N 1.155 124.008 122.820 0.055 0.000 2.587 125 A HA 0.781 5.101 4.320 0.001 0.000 0.293 125 A C -1.896 175.738 177.584 0.083 0.000 1.087 125 A CA -0.496 51.568 52.037 0.045 0.000 0.692 125 A CB 1.218 20.223 19.000 0.009 0.000 1.291 125 A HN 0.535 nan 8.150 nan 0.000 0.407 126 L N 1.012 122.285 121.223 0.084 0.000 2.431 126 L HA 0.851 5.191 4.340 0.001 0.000 0.266 126 L C -1.167 175.740 176.870 0.062 0.000 0.978 126 L CA -0.083 54.833 54.840 0.128 0.000 0.822 126 L CB 2.082 44.279 42.059 0.231 0.000 1.310 126 L HN 0.991 nan 8.230 nan 0.000 0.409 127 H N 4.060 123.090 119.070 -0.066 0.000 2.947 127 H HA 0.710 5.266 4.556 0.000 0.000 0.354 127 H C -1.883 173.330 175.328 -0.192 0.000 1.085 127 H CA -0.631 55.289 56.048 -0.214 0.000 1.253 127 H CB 1.364 31.012 29.762 -0.190 0.000 1.757 127 H HN 0.538 nan 8.280 nan 0.000 0.523 128 F N 3.189 122.455 119.950 -1.140 0.000 2.613 128 F HA 0.645 5.172 4.527 0.000 0.000 0.310 128 F C -1.687 173.394 175.800 -1.199 0.000 1.085 128 F CA -1.386 55.925 58.000 -1.149 0.000 0.945 128 F CB 1.796 40.047 39.000 -1.249 0.000 1.298 128 F HN 0.613 nan 8.300 nan 0.000 0.455 129 M N 3.994 123.171 119.600 -0.706 0.000 2.271 129 M HA 0.604 5.084 4.480 0.001 0.000 0.285 129 M C -2.581 173.443 176.300 -0.460 0.000 1.059 129 M CA -0.257 54.778 55.300 -0.442 0.000 0.940 129 M CB 1.792 34.272 32.600 -0.200 0.000 1.636 129 M HN 0.718 nan 8.290 nan 0.000 0.460 130 F N 4.011 123.959 119.950 -0.003 0.000 2.449 130 F HA 0.463 4.990 4.527 0.000 0.000 0.342 130 F C 0.730 176.429 175.800 -0.169 0.000 1.127 130 F CA -0.599 57.279 58.000 -0.203 0.000 0.975 130 F CB 1.353 40.091 39.000 -0.437 0.000 1.146 130 F HN 0.636 nan 8.300 nan 0.000 0.444 131 N N 1.337 120.037 118.700 -0.001 0.000 2.181 131 N HA 0.002 4.743 4.740 0.001 0.000 0.207 131 N C -0.489 175.034 175.510 0.023 0.000 1.182 131 N CA 0.278 53.364 53.050 0.060 0.000 0.893 131 N CB 0.959 39.486 38.487 0.066 0.000 1.032 131 N HN 0.597 nan 8.380 nan 0.000 0.513 132 Q N 0.161 119.893 119.800 -0.113 0.000 2.305 132 Q HA 0.317 4.657 4.340 0.001 0.000 0.271 132 Q C -1.799 174.059 176.000 -0.238 0.000 1.046 132 Q CA -0.403 55.366 55.803 -0.056 0.000 0.798 132 Q CB 1.326 30.082 28.738 0.030 0.000 1.286 132 Q HN -0.116 nan 8.270 nan 0.000 0.435 133 F N 1.788 121.805 119.950 0.112 0.000 2.427 133 F HA 0.349 4.877 4.527 0.001 0.000 0.348 133 F C 0.585 176.411 175.800 0.043 0.000 1.125 133 F CA -0.517 57.514 58.000 0.051 0.000 0.989 133 F CB 1.975 40.984 39.000 0.015 0.000 1.165 133 F HN 0.451 nan 8.300 nan 0.000 0.442 134 S N 2.026 117.824 115.700 0.163 0.000 2.672 134 S HA 0.383 4.853 4.470 0.001 0.000 0.276 134 S C 1.097 175.753 174.600 0.094 0.000 1.207 134 S CA -0.911 57.355 58.200 0.110 0.000 1.002 134 S CB 1.504 64.749 63.200 0.075 0.000 0.998 134 S HN 0.698 nan 8.310 nan 0.000 0.542 135 K N 0.435 120.876 120.400 0.068 0.000 2.090 135 K HA -0.230 4.091 4.320 0.001 0.000 0.218 135 K C 0.247 176.871 176.600 0.039 0.000 1.055 135 K CA 2.335 58.650 56.287 0.047 0.000 0.941 135 K CB -0.388 32.133 32.500 0.036 0.000 0.722 135 K HN 0.747 nan 8.250 nan 0.000 0.458 136 D N 0.234 120.657 120.400 0.037 0.000 2.441 136 D HA 0.050 4.691 4.640 0.001 0.000 0.287 136 D C -1.154 175.163 176.300 0.029 0.000 1.198 136 D CA -0.327 53.689 54.000 0.026 0.000 0.894 136 D CB 0.636 41.446 40.800 0.016 0.000 1.070 136 D HN -0.106 nan 8.370 nan 0.000 0.499 137 Q N 2.366 122.189 119.800 0.038 0.000 2.962 137 Q HA 0.089 4.429 4.340 0.001 0.000 0.251 137 Q C 0.815 176.826 176.000 0.018 0.000 1.380 137 Q CA 0.310 56.136 55.803 0.037 0.000 0.926 137 Q CB 0.120 28.888 28.738 0.050 0.000 1.704 137 Q HN 0.323 nan 8.270 nan 0.000 0.563 138 K N 0.521 120.919 120.400 -0.004 0.000 2.360 138 K HA -0.143 4.178 4.320 0.001 0.000 0.201 138 K C 0.279 176.812 176.600 -0.112 0.000 1.046 138 K CA 1.248 57.502 56.287 -0.055 0.000 0.945 138 K CB 0.263 32.704 32.500 -0.099 0.000 0.750 138 K HN 0.560 nan 8.250 nan 0.000 0.464 139 D N 0.026 120.393 120.400 -0.055 0.000 2.325 139 D HA 0.024 4.665 4.640 0.001 0.000 0.225 139 D C 0.166 176.435 176.300 -0.051 0.000 1.096 139 D CA 0.141 54.074 54.000 -0.112 0.000 0.844 139 D CB 0.000 40.818 40.800 0.030 0.000 0.925 139 D HN 0.048 nan 8.370 nan 0.000 0.513 140 L N 0.375 121.616 121.223 0.030 0.000 2.362 140 L HA 0.478 4.818 4.340 0.001 0.000 0.271 140 L C -0.414 176.497 176.870 0.068 0.000 1.002 140 L CA -1.049 53.816 54.840 0.041 0.000 0.818 140 L CB 2.639 44.696 42.059 -0.004 0.000 1.298 140 L HN -0.192 nan 8.230 nan 0.000 0.420 141 I N 4.225 124.814 120.570 0.030 0.000 2.306 141 I HA 0.297 4.467 4.170 0.001 0.000 0.288 141 I C -0.388 175.724 176.117 -0.008 0.000 1.036 141 I CA -0.325 60.968 61.300 -0.010 0.000 1.221 141 I CB 1.009 38.949 38.000 -0.100 0.000 1.385 141 I HN 0.314 nan 8.210 nan 0.000 0.472 142 L N 7.119 128.336 121.223 -0.010 0.000 2.292 142 L HA 0.431 4.771 4.340 0.001 0.000 0.284 142 L C -0.138 176.712 176.870 -0.033 0.000 1.065 142 L CA -0.400 54.424 54.840 -0.025 0.000 0.806 142 L CB 0.891 42.933 42.059 -0.028 0.000 1.175 142 L HN 0.578 nan 8.230 nan 0.000 0.431 143 Q N 1.502 121.277 119.800 -0.042 0.000 2.387 143 Q HA 0.617 4.958 4.340 0.001 0.000 0.273 143 Q C 0.438 176.403 176.000 -0.059 0.000 1.089 143 Q CA -0.269 55.504 55.803 -0.050 0.000 0.824 143 Q CB 2.515 31.222 28.738 -0.053 0.000 1.367 143 Q HN 0.813 nan 8.270 nan 0.000 0.443 144 G N 1.974 110.739 108.800 -0.058 0.000 2.583 144 G HA2 -0.318 3.642 3.960 0.001 0.000 0.292 144 G HA3 -0.318 3.642 3.960 0.001 0.000 0.292 144 G C -0.037 174.831 174.900 -0.053 0.000 1.203 144 G CA 0.373 45.438 45.100 -0.060 0.000 0.987 144 G HN 0.747 nan 8.290 nan 0.000 0.554 145 D N 2.007 122.373 120.400 -0.056 0.000 2.349 145 D HA 0.411 5.051 4.640 0.001 0.000 0.224 145 D C 1.482 177.751 176.300 -0.053 0.000 1.029 145 D CA 0.943 54.913 54.000 -0.049 0.000 0.879 145 D CB -0.290 40.483 40.800 -0.046 0.000 0.906 145 D HN 0.873 nan 8.370 nan 0.000 0.528 146 A N 1.076 123.858 122.820 -0.064 0.000 2.511 146 A HA 0.394 4.715 4.320 0.001 0.000 0.242 146 A C 0.808 178.354 177.584 -0.064 0.000 1.069 146 A CA 0.144 52.136 52.037 -0.076 0.000 0.763 146 A CB 0.050 18.995 19.000 -0.091 0.000 1.001 146 A HN 0.170 nan 8.150 nan 0.000 0.498 147 T N -0.612 113.901 114.554 -0.069 0.000 2.896 147 T HA 0.816 5.166 4.350 0.001 0.000 0.297 147 T C -0.333 174.331 174.700 -0.060 0.000 1.108 147 T CA -0.062 62.008 62.100 -0.048 0.000 1.004 147 T CB 1.659 70.509 68.868 -0.030 0.000 1.159 147 T HN 1.278 nan 8.240 nan 0.000 0.499 148 T N -2.438 112.102 114.554 -0.023 0.000 2.901 148 T HA 0.798 5.149 4.350 0.001 0.000 0.293 148 T C 0.964 175.693 174.700 0.049 0.000 1.084 148 T CA -0.055 62.051 62.100 0.009 0.000 1.008 148 T CB 1.302 70.206 68.868 0.061 0.000 1.170 148 T HN 2.024 nan 8.240 nan 0.000 0.509 149 G N 0.761 109.617 108.800 0.093 0.000 2.424 149 G HA2 -0.207 3.753 3.960 0.001 0.000 0.207 149 G HA3 -0.207 3.753 3.960 0.001 0.000 0.207 149 G C 0.352 175.297 174.900 0.075 0.000 1.061 149 G CA -0.103 45.048 45.100 0.085 0.000 0.657 149 G HN 1.145 nan 8.290 nan 0.000 0.508 150 T N 2.934 117.521 114.554 0.055 0.000 2.734 150 T HA 0.399 4.749 4.350 0.001 0.000 0.269 150 T C 0.472 175.212 174.700 0.067 0.000 0.964 150 T CA 1.158 63.288 62.100 0.049 0.000 1.226 150 T CB 0.157 69.044 68.868 0.033 0.000 0.910 150 T HN 0.536 nan 8.240 nan 0.000 0.534 151 D N 2.408 122.849 120.400 0.069 0.000 2.945 151 D HA -0.182 4.459 4.640 0.001 0.000 0.225 151 D C 1.234 177.600 176.300 0.109 0.000 1.158 151 D CA 1.812 55.859 54.000 0.078 0.000 0.805 151 D CB -1.501 39.342 40.800 0.072 0.000 1.098 151 D HN 1.106 nan 8.370 nan 0.000 0.426 152 G N -1.059 107.817 108.800 0.126 0.000 2.168 152 G HA2 -0.358 3.603 3.960 0.001 0.000 0.257 152 G HA3 -0.358 3.603 3.960 0.001 0.000 0.257 152 G C 0.232 175.309 174.900 0.294 0.000 0.997 152 G CA 0.486 45.694 45.100 0.181 0.000 0.708 152 G HN 0.489 nan 8.290 nan 0.000 0.520 153 N N -0.808 118.024 118.700 0.221 0.000 2.483 153 N HA 0.672 5.412 4.740 0.001 0.000 0.285 153 N C -0.505 174.981 175.510 -0.041 0.000 1.210 153 N CA -0.731 52.432 53.050 0.188 0.000 0.931 153 N CB 1.634 40.183 38.487 0.103 0.000 1.220 153 N HN 0.296 nan 8.380 nan 0.000 0.542 154 L N 0.996 121.975 121.223 -0.406 0.000 2.276 154 L HA 0.354 4.694 4.340 0.001 0.000 0.286 154 L C -0.528 176.174 176.870 -0.281 0.000 1.024 154 L CA -0.189 54.311 54.840 -0.567 0.000 0.826 154 L CB 0.520 41.854 42.059 -1.208 0.000 1.211 154 L HN 0.285 nan 8.230 nan 0.000 0.422 155 E N 6.092 126.194 120.200 -0.165 0.000 2.014 155 E HA 0.168 4.519 4.350 0.001 0.000 0.275 155 E C 0.839 177.374 176.600 -0.108 0.000 0.997 155 E CA -0.145 56.198 56.400 -0.095 0.000 0.804 155 E CB 1.485 31.157 29.700 -0.048 0.000 1.090 155 E HN 0.787 nan 8.360 nan 0.000 0.401 156 L N 1.472 122.626 121.223 -0.116 0.000 2.083 156 L HA -0.119 4.222 4.340 0.001 0.000 0.209 156 L C 1.417 178.237 176.870 -0.082 0.000 1.083 156 L CA 1.225 55.994 54.840 -0.118 0.000 0.752 156 L CB -0.292 41.687 42.059 -0.134 0.000 0.899 156 L HN 0.406 nan 8.230 nan 0.000 0.433 157 T N -3.379 111.141 114.554 -0.057 0.000 2.940 157 T HA 0.467 4.818 4.350 0.001 0.000 0.288 157 T C -0.223 174.459 174.700 -0.030 0.000 1.045 157 T CA -0.979 61.096 62.100 -0.043 0.000 1.018 157 T CB 2.055 70.904 68.868 -0.032 0.000 1.151 157 T HN -0.162 nan 8.240 nan 0.000 0.529 158 R N 0.311 120.795 120.500 -0.026 0.000 2.489 158 R HA 0.499 4.840 4.340 0.001 0.000 0.287 158 R C -1.141 175.155 176.300 -0.007 0.000 1.053 158 R CA 0.003 56.092 56.100 -0.018 0.000 1.036 158 R CB -0.409 29.879 30.300 -0.019 0.000 0.966 158 R HN 0.596 nan 8.270 nan 0.000 0.432 159 V N 4.240 124.152 119.914 -0.003 0.000 2.709 159 V HA 0.375 4.496 4.120 0.001 0.000 0.308 159 V C -0.027 176.070 176.094 0.006 0.000 1.062 159 V CA -0.694 61.610 62.300 0.006 0.000 0.901 159 V CB 1.919 33.749 31.823 0.011 0.000 1.003 159 V HN 1.036 nan 8.190 nan 0.000 0.425 160 S N 2.898 118.603 115.700 0.009 0.000 2.640 160 S HA 0.217 4.687 4.470 0.001 0.000 0.262 160 S C 1.362 175.968 174.600 0.010 0.000 1.232 160 S CA 0.303 58.508 58.200 0.008 0.000 0.988 160 S CB 0.947 64.152 63.200 0.009 0.000 1.034 160 S HN 0.662 nan 8.310 nan 0.000 0.569 161 S N 2.078 117.784 115.700 0.010 0.000 2.359 161 S HA -0.189 4.281 4.470 0.001 0.000 0.224 161 S C 1.548 176.157 174.600 0.014 0.000 1.035 161 S CA 1.817 60.024 58.200 0.011 0.000 1.018 161 S CB -1.122 62.084 63.200 0.010 0.000 0.876 161 S HN 0.956 nan 8.310 nan 0.000 0.448 162 N N 1.150 119.858 118.700 0.014 0.000 2.567 162 N HA 0.219 4.960 4.740 0.001 0.000 0.195 162 N C 0.864 176.386 175.510 0.020 0.000 1.242 162 N CA 0.713 53.773 53.050 0.016 0.000 0.884 162 N CB -0.611 37.885 38.487 0.015 0.000 1.007 162 N HN 0.401 nan 8.380 nan 0.000 0.450 163 G N -1.322 107.490 108.800 0.020 0.000 2.160 163 G HA2 -0.306 3.655 3.960 0.001 0.000 0.251 163 G HA3 -0.306 3.655 3.960 0.001 0.000 0.251 163 G C -0.117 174.799 174.900 0.026 0.000 1.008 163 G CA 0.352 45.467 45.100 0.024 0.000 0.724 163 G HN 0.630 nan 8.290 nan 0.000 0.514 164 S N 1.685 117.399 115.700 0.023 0.000 2.475 164 S HA 0.641 5.112 4.470 0.001 0.000 0.281 164 S C -1.599 173.015 174.600 0.024 0.000 1.198 164 S CA -1.119 57.097 58.200 0.025 0.000 1.063 164 S CB 1.448 64.662 63.200 0.023 0.000 0.972 164 S HN 0.295 nan 8.310 nan 0.000 0.486 165 P HA 0.140 nan 4.420 nan 0.000 0.271 165 P C -1.065 176.248 177.300 0.022 0.000 1.218 165 P CA -0.321 62.795 63.100 0.027 0.000 0.780 165 P CB 0.546 32.269 31.700 0.038 0.000 0.901 166 Q N 0.909 120.716 119.800 0.011 0.000 2.301 166 Q HA 0.533 4.873 4.340 0.001 0.000 0.267 166 Q C 0.673 176.670 176.000 -0.006 0.000 1.035 166 Q CA -0.593 55.212 55.803 0.002 0.000 0.856 166 Q CB 1.957 30.691 28.738 -0.006 0.000 1.337 166 Q HN 0.561 nan 8.270 nan 0.000 0.450 167 G N -0.059 108.733 108.800 -0.014 0.000 2.588 167 G HA2 0.299 4.260 3.960 0.001 0.000 0.281 167 G HA3 0.299 4.260 3.960 0.001 0.000 0.281 167 G C -0.379 174.492 174.900 -0.047 0.000 1.236 167 G CA -0.410 44.669 45.100 -0.035 0.000 0.969 167 G HN 0.640 nan 8.290 nan 0.000 0.504 168 S N -1.619 114.042 115.700 -0.065 0.000 3.550 168 S HA -0.146 4.325 4.470 0.001 0.000 0.372 168 S C 0.272 174.841 174.600 -0.052 0.000 0.966 168 S CA 0.988 59.150 58.200 -0.063 0.000 1.229 168 S CB -1.440 61.724 63.200 -0.061 0.000 0.917 168 S HN 1.105 nan 8.310 nan 0.000 0.496 169 S N -0.417 115.253 115.700 -0.050 0.000 2.570 169 S HA 0.863 5.334 4.470 0.001 0.000 0.286 169 S C -0.797 173.770 174.600 -0.055 0.000 1.099 169 S CA -0.209 57.963 58.200 -0.047 0.000 0.913 169 S CB 2.264 65.442 63.200 -0.038 0.000 1.085 169 S HN 0.972 nan 8.310 nan 0.000 0.480 170 V N 2.313 122.189 119.914 -0.062 0.000 2.891 170 V HA 0.896 5.016 4.120 0.001 0.000 0.304 170 V C -0.359 175.686 176.094 -0.083 0.000 1.171 170 V CA 0.514 62.767 62.300 -0.078 0.000 0.943 170 V CB 1.507 33.278 31.823 -0.087 0.000 1.037 170 V HN 1.257 nan 8.190 nan 0.000 0.427 171 G N 5.448 114.191 108.800 -0.096 0.000 2.720 171 G HA2 0.799 4.759 3.960 0.001 0.000 0.295 171 G HA3 0.799 4.759 3.960 0.001 0.000 0.295 171 G C -1.784 173.051 174.900 -0.110 0.000 1.437 171 G CA -0.867 44.176 45.100 -0.095 0.000 0.886 171 G HN 0.814 nan 8.290 nan 0.000 0.509 172 R N -0.685 119.760 120.500 -0.092 0.000 2.739 172 R HA 0.793 5.134 4.340 0.001 0.000 0.271 172 R C -1.222 175.048 176.300 -0.049 0.000 1.010 172 R CA -1.011 55.051 56.100 -0.063 0.000 0.897 172 R CB 2.575 32.859 30.300 -0.027 0.000 1.236 172 R HN 0.904 nan 8.270 nan 0.000 0.466 173 A N 2.158 124.945 122.820 -0.054 0.000 2.375 173 A HA 0.645 4.966 4.320 0.001 0.000 0.295 173 A C -1.406 176.190 177.584 0.019 0.000 1.066 173 A CA -0.579 51.433 52.037 -0.041 0.000 0.722 173 A CB 0.839 19.772 19.000 -0.111 0.000 1.206 173 A HN 0.376 nan 8.150 nan 0.000 0.435 174 L N 1.903 123.177 121.223 0.086 0.000 2.342 174 L HA 0.578 4.918 4.340 0.001 0.000 0.271 174 L C -0.208 176.779 176.870 0.194 0.000 1.008 174 L CA -0.423 54.488 54.840 0.118 0.000 0.818 174 L CB 1.335 43.407 42.059 0.021 0.000 1.296 174 L HN 0.680 nan 8.230 nan 0.000 0.427 175 F N 1.012 121.005 119.950 0.071 0.000 2.529 175 F HA 0.043 4.570 4.527 0.000 0.000 0.365 175 F C 1.126 176.912 175.800 -0.022 0.000 1.102 175 F CA 0.072 58.008 58.000 -0.107 0.000 1.271 175 F CB 0.443 39.201 39.000 -0.403 0.000 1.120 175 F HN 0.496 nan 8.300 nan 0.000 0.579 176 Y N 4.484 124.316 120.300 -0.779 0.000 2.114 176 Y HA -0.069 4.482 4.550 0.001 0.000 0.282 176 Y C 1.260 176.915 175.900 -0.409 0.000 1.165 176 Y CA 1.602 59.380 58.100 -0.537 0.000 1.148 176 Y CB -0.548 37.590 38.460 -0.537 0.000 0.972 176 Y HN 0.570 nan 8.280 nan 0.000 0.504 177 A N 0.962 123.579 122.820 -0.338 0.000 2.363 177 A HA 0.381 4.701 4.320 0.001 0.000 0.270 177 A C -2.401 175.293 177.584 0.183 0.000 1.121 177 A CA -1.407 50.649 52.037 0.032 0.000 0.800 177 A CB -0.303 18.801 19.000 0.173 0.000 1.052 177 A HN 0.172 nan 8.150 nan 0.000 0.493 178 P HA 0.290 nan 4.420 nan 0.000 0.269 178 P C -0.819 176.755 177.300 0.456 0.000 1.215 178 P CA -0.076 63.174 63.100 0.250 0.000 0.780 178 P CB 0.732 32.524 31.700 0.154 0.000 0.898 179 V N 1.880 122.046 119.914 0.421 0.000 2.540 179 V HA 0.202 4.322 4.120 0.001 0.000 0.302 179 V C -0.060 176.076 176.094 0.071 0.000 1.035 179 V CA -0.493 61.999 62.300 0.321 0.000 0.873 179 V CB 1.320 33.282 31.823 0.231 0.000 0.992 179 V HN 0.569 nan 8.190 nan 0.000 0.428 180 H N 3.643 122.436 119.070 -0.462 0.000 2.969 180 H HA 0.250 4.806 4.556 0.000 0.000 0.269 180 H C 0.797 175.872 175.328 -0.422 0.000 1.223 180 H CA -0.509 54.892 56.048 -1.078 0.000 1.400 180 H CB 0.935 29.892 29.762 -1.342 0.000 1.500 180 H HN 0.659 nan 8.280 nan 0.000 0.486 181 I N 6.042 126.534 120.570 -0.131 0.000 2.500 181 I HA -0.042 4.128 4.170 0.001 0.000 0.252 181 I C 0.023 176.246 176.117 0.177 0.000 1.142 181 I CA 0.548 61.891 61.300 0.071 0.000 1.451 181 I CB 0.103 38.180 38.000 0.129 0.000 1.093 181 I HN 0.555 nan 8.210 nan 0.000 0.430 182 W N -0.140 121.116 121.300 -0.074 0.000 3.137 182 W HA 0.632 5.293 4.660 0.001 0.000 0.324 182 W C -1.238 175.163 176.519 -0.197 0.000 1.253 182 W CA -0.840 56.460 57.345 -0.075 0.000 1.183 182 W CB 0.711 30.195 29.460 0.039 0.000 1.424 182 W HN -0.125 nan 8.180 nan 0.000 0.566 183 E N 0.907 121.232 120.200 0.208 0.000 2.343 183 E HA 0.203 4.554 4.350 0.001 0.000 0.286 183 E C 0.019 176.790 176.600 0.286 0.000 0.915 183 E CA -0.190 56.236 56.400 0.042 0.000 0.784 183 E CB 2.795 32.313 29.700 -0.303 0.000 1.251 183 E HN 0.435 nan 8.360 nan 0.000 0.407 184 S N 1.969 117.896 115.700 0.377 0.000 2.370 184 S HA -0.161 4.310 4.470 0.001 0.000 0.226 184 S C 1.497 176.187 174.600 0.150 0.000 1.033 184 S CA 2.166 60.534 58.200 0.280 0.000 1.011 184 S CB -0.129 63.235 63.200 0.273 0.000 0.852 184 S HN 0.561 nan 8.310 nan 0.000 0.457 185 S N 0.457 116.226 115.700 0.115 0.000 2.701 185 S HA 0.557 5.028 4.470 0.001 0.000 0.220 185 S C 0.307 174.944 174.600 0.060 0.000 0.954 185 S CA 0.071 58.319 58.200 0.081 0.000 0.936 185 S CB -0.163 63.082 63.200 0.076 0.000 0.777 185 S HN 0.618 nan 8.310 nan 0.000 0.518 186 A N 0.836 123.687 122.820 0.051 0.000 2.274 186 A HA 0.677 4.997 4.320 0.001 0.000 0.309 186 A C 0.905 178.503 177.584 0.023 0.000 1.226 186 A CA -0.662 51.388 52.037 0.021 0.000 0.853 186 A CB 1.116 20.108 19.000 -0.012 0.000 1.146 186 A HN 0.312 nan 8.150 nan 0.000 0.518 187 V N 3.336 123.252 119.914 0.005 0.000 2.548 187 V HA 0.032 4.152 4.120 0.001 0.000 0.249 187 V C 0.390 176.454 176.094 -0.050 0.000 1.055 187 V CA 1.895 64.181 62.300 -0.023 0.000 1.065 187 V CB 0.015 31.796 31.823 -0.070 0.000 0.681 187 V HN 0.630 nan 8.190 nan 0.000 0.462 188 V N -0.119 119.761 119.914 -0.057 0.000 2.777 188 V HA 0.857 4.977 4.120 0.001 0.000 0.306 188 V C -0.520 175.548 176.094 -0.044 0.000 1.112 188 V CA -0.082 62.179 62.300 -0.065 0.000 0.917 188 V CB 1.271 33.037 31.823 -0.094 0.000 1.018 188 V HN 0.361 nan 8.190 nan 0.000 0.426 189 A N 3.225 126.029 122.820 -0.027 0.000 2.515 189 A HA 1.053 5.374 4.320 0.001 0.000 0.298 189 A C -0.457 177.135 177.584 0.014 0.000 1.059 189 A CA -0.060 51.986 52.037 0.015 0.000 0.698 189 A CB 2.225 21.273 19.000 0.081 0.000 1.289 189 A HN 1.636 nan 8.150 nan 0.000 0.404 190 S N 0.003 115.727 115.700 0.040 0.000 2.587 190 S HA 0.885 5.356 4.470 0.001 0.000 0.269 190 S C -0.922 173.730 174.600 0.086 0.000 1.154 190 S CA -0.530 57.668 58.200 -0.003 0.000 0.824 190 S CB 1.143 64.272 63.200 -0.118 0.000 1.118 190 S HN 2.022 nan 8.310 nan 0.000 0.462 191 F N -0.903 119.054 119.950 0.012 0.000 2.645 191 F HA 0.939 5.466 4.527 0.000 0.000 0.310 191 F C -1.165 174.545 175.800 -0.150 0.000 1.102 191 F CA -0.745 57.170 58.000 -0.140 0.000 0.952 191 F CB 1.312 40.314 39.000 0.003 0.000 1.326 191 F HN 0.998 nan 8.300 nan 0.000 0.456 192 E N 1.780 121.970 120.200 -0.017 0.000 2.352 192 E HA 0.799 5.150 4.350 0.001 0.000 0.280 192 E C -2.173 174.393 176.600 -0.057 0.000 0.930 192 E CA -1.284 55.084 56.400 -0.054 0.000 0.765 192 E CB 2.084 31.722 29.700 -0.103 0.000 1.219 192 E HN 1.252 nan 8.360 nan 0.000 0.434 193 A N 1.973 124.785 122.820 -0.014 0.000 2.475 193 A HA 0.819 5.139 4.320 0.001 0.000 0.301 193 A C -0.917 176.746 177.584 0.131 0.000 1.059 193 A CA -0.618 51.428 52.037 0.015 0.000 0.710 193 A CB 2.281 21.013 19.000 -0.447 0.000 1.288 193 A HN 0.537 nan 8.150 nan 0.000 0.408 194 T N 1.536 116.273 114.554 0.305 0.000 2.933 194 T HA 0.729 5.080 4.350 0.001 0.000 0.305 194 T C -1.092 173.944 174.700 0.560 0.000 1.092 194 T CA -0.214 62.086 62.100 0.335 0.000 1.008 194 T CB 0.997 70.004 68.868 0.232 0.000 1.102 194 T HN 1.216 nan 8.240 nan 0.000 0.469 195 F N -0.733 119.404 119.950 0.312 0.000 2.641 195 F HA 0.771 5.298 4.527 0.000 0.000 0.308 195 F C -0.476 175.514 175.800 0.317 0.000 1.105 195 F CA -1.119 57.099 58.000 0.364 0.000 0.964 195 F CB 1.032 40.218 39.000 0.311 0.000 1.294 195 F HN 0.561 nan 8.300 nan 0.000 0.442 196 T N 0.835 115.658 114.554 0.448 0.000 2.855 196 T HA 0.821 5.172 4.350 0.001 0.000 0.281 196 T C -0.970 173.974 174.700 0.408 0.000 1.007 196 T CA -0.536 61.699 62.100 0.226 0.000 1.009 196 T CB 1.575 70.518 68.868 0.125 0.000 0.983 196 T HN 0.948 nan 8.240 nan 0.000 0.455 197 F N 1.016 121.098 119.950 0.220 0.000 2.613 197 F HA 0.862 5.389 4.527 0.001 0.000 0.314 197 F C -1.715 174.214 175.800 0.215 0.000 1.075 197 F CA -2.063 56.091 58.000 0.257 0.000 0.945 197 F CB 1.504 40.708 39.000 0.341 0.000 1.310 197 F HN 0.591 nan 8.300 nan 0.000 0.467 198 L N 3.442 124.856 121.223 0.319 0.000 2.471 198 L HA 0.594 4.935 4.340 0.001 0.000 0.263 198 L C -1.649 175.400 176.870 0.298 0.000 0.985 198 L CA -0.642 54.334 54.840 0.226 0.000 0.868 198 L CB 1.013 43.156 42.059 0.139 0.000 1.203 198 L HN 0.690 nan 8.230 nan 0.000 0.429 199 I N 5.679 126.478 120.570 0.382 0.000 2.330 199 I HA 0.408 4.579 4.170 0.001 0.000 0.289 199 I C -0.340 175.893 176.117 0.194 0.000 1.001 199 I CA -0.435 61.048 61.300 0.305 0.000 1.193 199 I CB 0.949 39.183 38.000 0.390 0.000 1.345 199 I HN 0.559 nan 8.210 nan 0.000 0.461 200 K N 3.693 124.172 120.400 0.132 0.000 2.371 200 K HA 0.684 5.005 4.320 0.001 0.000 0.251 200 K C -0.916 175.726 176.600 0.070 0.000 0.934 200 K CA -0.780 55.559 56.287 0.086 0.000 0.798 200 K CB 2.432 34.975 32.500 0.071 0.000 1.204 200 K HN 0.348 nan 8.250 nan 0.000 0.427 201 S N 2.535 118.267 115.700 0.053 0.000 2.774 201 S HA 0.334 4.805 4.470 0.001 0.000 0.297 201 S C -2.092 172.534 174.600 0.043 0.000 1.143 201 S CA -1.561 56.670 58.200 0.052 0.000 1.090 201 S CB 1.157 64.386 63.200 0.050 0.000 1.019 201 S HN 0.507 nan 8.310 nan 0.000 0.482 202 P HA -0.044 nan 4.420 nan 0.000 0.218 202 P C 0.223 177.543 177.300 0.034 0.000 1.146 202 P CA 1.043 64.164 63.100 0.035 0.000 0.813 202 P CB 0.166 31.887 31.700 0.035 0.000 0.778 203 D N -2.512 117.916 120.400 0.047 0.000 2.349 203 D HA 0.088 4.729 4.640 0.001 0.000 0.214 203 D C 0.531 176.859 176.300 0.048 0.000 1.063 203 D CA 0.200 54.228 54.000 0.046 0.000 0.847 203 D CB -0.271 40.569 40.800 0.065 0.000 0.933 203 D HN -0.160 nan 8.370 nan 0.000 0.513 204 S N -0.070 115.658 115.700 0.048 0.000 3.561 204 S HA -0.276 4.194 4.470 0.001 0.000 0.318 204 S C -0.122 174.530 174.600 0.087 0.000 1.181 204 S CA 0.545 58.770 58.200 0.041 0.000 0.916 204 S CB -1.530 61.680 63.200 0.016 0.000 0.966 204 S HN 0.557 nan 8.310 nan 0.000 0.550 205 H N 0.600 119.642 119.070 -0.046 0.000 2.429 205 H HA 0.399 4.956 4.556 0.001 0.000 0.231 205 H C -2.415 172.892 175.328 -0.035 0.000 1.416 205 H CA -1.317 54.674 56.048 -0.095 0.000 1.443 205 H CB 0.834 30.460 29.762 -0.226 0.000 1.591 205 H HN 0.196 nan 8.280 nan 0.000 0.507 206 P HA 0.509 nan 4.420 nan 0.000 0.276 206 P C -0.973 176.334 177.300 0.012 0.000 1.244 206 P CA -0.419 62.676 63.100 -0.008 0.000 0.801 206 P CB 2.175 33.887 31.700 0.021 0.000 1.006 207 A N 1.308 124.155 122.820 0.045 0.000 2.590 207 A HA 0.412 4.732 4.320 0.001 0.000 0.294 207 A C -0.627 176.975 177.584 0.031 0.000 1.046 207 A CA -0.429 51.632 52.037 0.041 0.000 0.684 207 A CB 0.464 19.389 19.000 -0.125 0.000 1.279 207 A HN 0.408 nan 8.150 nan 0.000 0.415 208 D N -0.318 120.102 120.400 0.033 0.000 2.454 208 D HA 0.456 5.096 4.640 0.001 0.000 0.214 208 D C 0.682 177.038 176.300 0.093 0.000 1.088 208 D CA 1.415 55.455 54.000 0.066 0.000 0.855 208 D CB 1.053 41.871 40.800 0.030 0.000 1.025 208 D HN 1.382 nan 8.370 nan 0.000 0.502 209 G N -0.068 108.776 108.800 0.073 0.000 2.369 209 G HA2 0.172 4.132 3.960 0.001 0.000 0.307 209 G HA3 0.172 4.132 3.960 0.001 0.000 0.307 209 G C -1.727 173.182 174.900 0.016 0.000 1.327 209 G CA -0.991 44.155 45.100 0.076 0.000 0.963 209 G HN 0.018 nan 8.290 nan 0.000 0.590 210 I N 0.211 120.769 120.570 -0.020 0.000 2.689 210 I HA 0.772 4.943 4.170 0.001 0.000 0.299 210 I C 0.301 176.376 176.117 -0.071 0.000 1.059 210 I CA -0.966 60.289 61.300 -0.075 0.000 1.055 210 I CB 2.212 40.155 38.000 -0.095 0.000 1.243 210 I HN 1.155 nan 8.210 nan 0.000 0.425 211 A N 4.026 126.790 122.820 -0.093 0.000 2.515 211 A HA 0.726 5.046 4.320 0.001 0.000 0.298 211 A C -1.651 175.926 177.584 -0.012 0.000 1.059 211 A CA -0.408 51.624 52.037 -0.008 0.000 0.698 211 A CB 1.577 20.578 19.000 0.002 0.000 1.289 211 A HN 0.557 nan 8.150 nan 0.000 0.404 212 F N 2.761 122.705 119.950 -0.009 0.000 2.420 212 F HA 0.781 5.309 4.527 0.000 0.000 0.342 212 F C -0.849 175.028 175.800 0.129 0.000 1.113 212 F CA -1.400 56.578 58.000 -0.036 0.000 1.059 212 F CB 0.857 39.944 39.000 0.145 0.000 1.128 212 F HN 0.612 nan 8.300 nan 0.000 0.475 213 F N 5.041 124.397 119.950 -0.989 0.000 2.629 213 F HA 0.828 5.355 4.527 0.001 0.000 0.316 213 F C -1.958 173.351 175.800 -0.819 0.000 1.081 213 F CA -1.770 55.795 58.000 -0.726 0.000 0.954 213 F CB 1.213 39.964 39.000 -0.415 0.000 1.337 213 F HN 0.294 nan 8.300 nan 0.000 0.474 214 I N 2.357 122.717 120.570 -0.350 0.000 2.498 214 I HA 0.617 4.787 4.170 0.001 0.000 0.290 214 I C -0.707 175.409 176.117 -0.002 0.000 1.032 214 I CA -0.533 60.583 61.300 -0.308 0.000 1.073 214 I CB 2.188 40.040 38.000 -0.246 0.000 1.251 214 I HN 0.924 nan 8.210 nan 0.000 0.426 215 S N 4.033 119.748 115.700 0.025 0.000 2.720 215 S HA 0.515 4.985 4.470 0.001 0.000 0.287 215 S C -0.959 173.681 174.600 0.066 0.000 1.168 215 S CA -1.122 57.139 58.200 0.102 0.000 0.832 215 S CB 1.520 64.849 63.200 0.214 0.000 1.166 215 S HN 0.635 nan 8.310 nan 0.000 0.493 216 N N 0.429 119.168 118.700 0.064 0.000 2.441 216 N HA 0.099 4.839 4.740 0.001 0.000 0.251 216 N C 1.136 176.671 175.510 0.042 0.000 1.242 216 N CA -0.360 52.726 53.050 0.059 0.000 0.898 216 N CB 0.266 38.781 38.487 0.046 0.000 1.100 216 N HN 0.697 nan 8.380 nan 0.000 0.443 217 I N 0.010 120.602 120.570 0.038 0.000 2.248 217 I HA -0.302 3.868 4.170 0.001 0.000 0.248 217 I C 1.182 177.283 176.117 -0.026 0.000 1.107 217 I CA 1.589 62.893 61.300 0.007 0.000 1.373 217 I CB -0.384 37.614 38.000 -0.003 0.000 1.055 217 I HN 0.616 nan 8.210 nan 0.000 0.418 218 D N 0.149 120.534 120.400 -0.024 0.000 2.434 218 D HA 0.002 4.642 4.640 0.001 0.000 0.232 218 D C 0.648 176.929 176.300 -0.032 0.000 1.166 218 D CA -0.043 53.933 54.000 -0.040 0.000 0.830 218 D CB -0.159 40.617 40.800 -0.041 0.000 0.960 218 D HN 0.019 nan 8.370 nan 0.000 0.497 219 S N -0.248 115.445 115.700 -0.013 0.000 2.549 219 S HA 0.279 4.749 4.470 0.001 0.000 0.286 219 S C -0.073 174.501 174.600 -0.043 0.000 1.314 219 S CA -0.164 58.024 58.200 -0.021 0.000 1.062 219 S CB 0.428 63.641 63.200 0.022 0.000 0.865 219 S HN 0.229 nan 8.310 nan 0.000 0.498 220 S N 3.177 118.831 115.700 -0.077 0.000 2.599 220 S HA 0.497 4.967 4.470 0.001 0.000 0.287 220 S C -0.430 174.089 174.600 -0.135 0.000 1.105 220 S CA -0.762 57.385 58.200 -0.089 0.000 0.899 220 S CB 1.014 64.171 63.200 -0.072 0.000 1.100 220 S HN 0.757 nan 8.310 nan 0.000 0.482 221 I N 3.220 123.708 120.570 -0.137 0.000 2.742 221 I HA 0.078 4.248 4.170 0.001 0.000 0.287 221 I C -2.125 173.912 176.117 -0.134 0.000 1.186 221 I CA -1.145 60.056 61.300 -0.165 0.000 1.417 221 I CB 0.027 37.947 38.000 -0.135 0.000 1.377 221 I HN 0.315 nan 8.210 nan 0.000 0.556 222 P HA -0.009 nan 4.420 nan 0.000 0.269 222 P C -0.281 176.974 177.300 -0.075 0.000 1.209 222 P CA -0.230 62.810 63.100 -0.100 0.000 0.776 222 P CB 0.588 32.228 31.700 -0.099 0.000 0.876 223 S N 2.080 117.748 115.700 -0.053 0.000 2.546 223 S HA 0.280 4.751 4.470 0.001 0.000 0.290 223 S C 1.462 176.039 174.600 -0.038 0.000 1.290 223 S CA 0.816 58.990 58.200 -0.043 0.000 1.069 223 S CB -1.312 61.868 63.200 -0.033 0.000 0.846 223 S HN 0.902 nan 8.310 nan 0.000 0.495 224 G N 3.284 112.060 108.800 -0.041 0.000 2.166 224 G HA2 -0.308 3.652 3.960 0.001 0.000 0.260 224 G HA3 -0.308 3.652 3.960 0.001 0.000 0.260 224 G C 0.603 175.480 174.900 -0.038 0.000 0.986 224 G CA 0.741 45.819 45.100 -0.037 0.000 0.683 224 G HN 1.729 nan 8.290 nan 0.000 0.527 225 S N 0.264 115.934 115.700 -0.050 0.000 2.954 225 S HA 0.352 4.822 4.470 0.001 0.000 0.234 225 S C 1.208 175.772 174.600 -0.060 0.000 0.978 225 S CA 0.922 59.090 58.200 -0.053 0.000 1.045 225 S CB -0.527 62.618 63.200 -0.091 0.000 0.807 225 S HN 1.371 nan 8.310 nan 0.000 0.508 226 T N -2.023 112.499 114.554 -0.054 0.000 2.729 226 T HA 0.650 5.000 4.350 0.001 0.000 0.298 226 T C 1.334 176.006 174.700 -0.047 0.000 1.013 226 T CA -0.125 61.941 62.100 -0.057 0.000 0.957 226 T CB -0.015 68.817 68.868 -0.059 0.000 1.130 226 T HN 1.135 nan 8.240 nan 0.000 0.526 227 G N 1.619 110.387 108.800 -0.054 0.000 2.611 227 G HA2 -0.393 3.567 3.960 0.001 0.000 0.301 227 G HA3 -0.393 3.567 3.960 0.001 0.000 0.301 227 G C 0.880 175.772 174.900 -0.013 0.000 1.233 227 G CA 0.926 45.993 45.100 -0.054 0.000 0.993 227 G HN 1.209 nan 8.290 nan 0.000 0.553 228 R N 0.728 121.235 120.500 0.013 0.000 2.241 228 R HA 0.146 4.486 4.340 0.001 0.000 0.224 228 R C 2.228 178.573 176.300 0.075 0.000 1.101 228 R CA 1.743 57.883 56.100 0.066 0.000 0.995 228 R CB -0.368 29.986 30.300 0.091 0.000 0.870 228 R HN 0.505 nan 8.270 nan 0.000 0.463 229 L N 1.305 122.562 121.223 0.057 0.000 2.591 229 L HA 0.175 4.515 4.340 0.001 0.000 0.228 229 L C 0.591 177.501 176.870 0.066 0.000 1.133 229 L CA -0.033 54.868 54.840 0.103 0.000 0.880 229 L CB -0.254 41.856 42.059 0.085 0.000 1.033 229 L HN 0.187 nan 8.230 nan 0.000 0.450 230 L N 0.647 121.876 121.223 0.011 0.000 3.970 230 L HA -0.311 4.030 4.340 0.001 0.000 0.425 230 L C 1.229 178.006 176.870 -0.153 0.000 1.162 230 L CA 0.455 55.266 54.840 -0.049 0.000 0.968 230 L CB -2.427 39.624 42.059 -0.014 0.000 1.896 230 L HN 0.573 nan 8.230 nan 0.000 1.006 231 G N -1.119 107.585 108.800 -0.160 0.000 2.168 231 G HA2 -0.330 3.631 3.960 0.001 0.000 0.257 231 G HA3 -0.330 3.631 3.960 0.001 0.000 0.257 231 G C 0.665 175.322 174.900 -0.405 0.000 0.997 231 G CA 0.652 45.608 45.100 -0.240 0.000 0.708 231 G HN 0.476 nan 8.290 nan 0.000 0.520 232 L N -2.485 118.459 121.223 -0.464 0.000 2.577 232 L HA 0.478 4.819 4.340 0.001 0.000 0.225 232 L C 0.611 176.886 176.870 -0.992 0.000 1.053 232 L CA 0.146 54.466 54.840 -0.866 0.000 0.866 232 L CB 0.234 41.616 42.059 -1.128 0.000 1.132 232 L HN 0.129 nan 8.230 nan 0.000 0.486 233 F N -0.127 119.743 119.950 -0.133 0.000 2.546 233 F HA 0.408 4.935 4.527 0.001 0.000 0.320 233 F C -1.707 174.048 175.800 -0.076 0.000 1.076 233 F CA -2.064 55.881 58.000 -0.092 0.000 0.928 233 F CB 0.762 39.722 39.000 -0.067 0.000 1.189 233 F HN -0.300 nan 8.300 nan 0.000 0.465 234 P HA 0.042 nan 4.420 nan 0.000 0.240 234 P C -0.884 176.447 177.300 0.052 0.000 1.190 234 P CA 0.882 64.012 63.100 0.050 0.000 0.781 234 P CB 0.267 31.986 31.700 0.031 0.000 0.931 235 D N -2.266 118.182 120.400 0.080 0.000 2.713 235 D HA 0.397 5.037 4.640 0.001 0.000 0.306 235 D C -0.443 175.864 176.300 0.012 0.000 1.299 235 D CA -0.863 53.158 54.000 0.035 0.000 0.823 235 D CB -0.096 40.712 40.800 0.013 0.000 1.353 235 D HN -0.202 nan 8.370 nan 0.000 0.447 236 A N -0.348 122.459 122.820 -0.022 0.000 2.415 236 A HA 0.244 4.564 4.320 0.001 0.000 0.248 236 A C 0.277 177.804 177.584 -0.096 0.000 1.299 236 A CA -0.430 51.570 52.037 -0.062 0.000 0.899 236 A CB -1.317 17.663 19.000 -0.033 0.000 0.997 236 A HN 0.455 nan 8.150 nan 0.000 0.506 237 N N 0.000 118.647 118.700 -0.088 0.000 1.763 237 N HA 0.000 4.740 4.740 0.001 0.000 0.220 237 N CA 0.000 52.998 53.050 -0.088 0.000 0.885 237 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667