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 1bxh_1_C 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 0.013 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 D N 0.489 120.894 120.400 0.008 0.000 2.332 2 D HA 0.597 5.236 4.640 -0.001 0.000 0.252 2 D C -0.545 175.777 176.300 0.038 0.000 1.050 2 D CA 0.232 54.236 54.000 0.008 0.000 0.970 2 D CB 1.399 42.178 40.800 -0.035 0.000 1.141 2 D HN 0.380 nan 8.370 nan 0.000 0.485 3 T N 1.390 115.974 114.554 0.050 0.000 2.756 3 T HA 0.439 4.788 4.350 -0.001 0.000 0.290 3 T C -0.074 174.673 174.700 0.078 0.000 0.985 3 T CA -0.559 61.590 62.100 0.081 0.000 0.955 3 T CB 0.511 69.436 68.868 0.094 0.000 0.930 3 T HN 0.122 nan 8.240 nan 0.000 0.451 4 I N 3.596 124.228 120.570 0.103 0.000 2.545 4 I HA 0.543 4.712 4.170 -0.001 0.000 0.292 4 I C -0.462 175.747 176.117 0.154 0.000 1.040 4 I CA -0.999 60.351 61.300 0.083 0.000 1.068 4 I CB 2.026 39.979 38.000 -0.078 0.000 1.251 4 I HN 0.299 nan 8.210 nan 0.000 0.424 5 V N 4.522 124.514 119.914 0.130 0.000 2.531 5 V HA 0.892 5.011 4.120 -0.001 0.000 0.301 5 V C -0.134 176.045 176.094 0.142 0.000 1.034 5 V CA -0.435 61.954 62.300 0.150 0.000 0.865 5 V CB 1.823 33.725 31.823 0.133 0.000 0.995 5 V HN 0.949 nan 8.190 nan 0.000 0.424 6 A N 4.019 126.947 122.820 0.179 0.000 2.606 6 A HA 0.902 5.221 4.320 -0.001 0.000 0.293 6 A C -1.568 176.140 177.584 0.207 0.000 1.082 6 A CA -0.571 51.571 52.037 0.175 0.000 0.685 6 A CB 2.204 21.282 19.000 0.130 0.000 1.284 6 A HN 0.630 nan 8.150 nan 0.000 0.408 7 V N 2.268 122.331 119.914 0.248 0.000 2.378 7 V HA 0.432 4.551 4.120 -0.001 0.000 0.288 7 V C -0.188 175.994 176.094 0.146 0.000 1.016 7 V CA -0.339 62.091 62.300 0.218 0.000 0.840 7 V CB 1.206 33.210 31.823 0.302 0.000 0.994 7 V HN 0.979 nan 8.190 nan 0.000 0.431 8 E N 5.269 125.508 120.200 0.064 0.000 2.191 8 E HA 0.656 5.005 4.350 -0.001 0.000 0.274 8 E C -1.427 175.092 176.600 -0.135 0.000 0.948 8 E CA -0.994 55.403 56.400 -0.005 0.000 0.802 8 E CB 2.002 31.713 29.700 0.018 0.000 1.137 8 E HN 0.348 nan 8.360 nan 0.000 0.397 9 L N 3.133 124.236 121.223 -0.199 0.000 2.360 9 L HA 0.225 4.564 4.340 -0.001 0.000 0.265 9 L C -0.539 176.271 176.870 -0.100 0.000 1.066 9 L CA -0.253 54.333 54.840 -0.422 0.000 0.929 9 L CB 0.637 42.304 42.059 -0.653 0.000 1.306 9 L HN 0.618 nan 8.230 nan 0.000 0.434 10 D N 0.834 121.158 120.400 -0.127 0.000 2.339 10 D HA 0.111 4.750 4.640 -0.001 0.000 0.241 10 D C 1.190 177.576 176.300 0.144 0.000 1.183 10 D CA 0.119 54.064 54.000 -0.091 0.000 0.859 10 D CB 1.404 41.904 40.800 -0.500 0.000 1.067 10 D HN 0.590 nan 8.370 nan 0.000 0.484 11 T N 1.229 115.930 114.554 0.245 0.000 3.051 11 T HA -0.007 4.342 4.350 -0.001 0.000 0.255 11 T C 0.678 175.527 174.700 0.248 0.000 1.085 11 T CA 0.198 62.446 62.100 0.246 0.000 1.109 11 T CB -0.054 68.942 68.868 0.213 0.000 0.921 11 T HN 0.331 nan 8.240 nan 0.000 0.488 12 Y N 2.977 123.356 120.300 0.131 0.000 2.328 12 Y HA 0.512 5.061 4.550 -0.001 0.000 0.337 12 Y C -3.041 172.945 175.900 0.144 0.000 0.966 12 Y CA -3.275 54.896 58.100 0.117 0.000 1.136 12 Y CB 1.936 40.474 38.460 0.131 0.000 1.170 12 Y HN -0.048 nan 8.280 nan 0.000 0.470 13 P HA 0.196 nan 4.420 nan 0.000 0.279 13 P C -1.308 175.780 177.300 -0.354 0.000 1.318 13 P CA 0.014 62.938 63.100 -0.294 0.000 0.819 13 P CB 0.213 31.717 31.700 -0.327 0.000 0.927 14 N N 1.222 119.876 118.700 -0.078 0.000 3.301 14 N HA 0.037 4.776 4.740 -0.001 0.000 0.289 14 N C 1.265 176.749 175.510 -0.044 0.000 1.343 14 N CA -0.180 52.877 53.050 0.012 0.000 1.136 14 N CB -0.062 38.510 38.487 0.140 0.000 1.402 14 N HN 0.321 nan 8.380 nan 0.000 0.516 15 T N -2.309 112.179 114.554 -0.109 0.000 2.802 15 T HA -0.305 4.044 4.350 -0.001 0.000 0.269 15 T C 1.294 175.952 174.700 -0.070 0.000 1.062 15 T CA 1.778 63.807 62.100 -0.118 0.000 1.133 15 T CB -0.431 68.357 68.868 -0.134 0.000 0.852 15 T HN 0.513 nan 8.240 nan 0.000 0.485 16 D N 2.541 122.920 120.400 -0.035 0.000 2.221 16 D HA -0.138 4.501 4.640 -0.001 0.000 0.204 16 D C 1.748 178.036 176.300 -0.020 0.000 0.982 16 D CA 1.282 55.272 54.000 -0.017 0.000 0.857 16 D CB -0.702 40.105 40.800 0.010 0.000 0.934 16 D HN 0.785 nan 8.370 nan 0.000 0.475 17 I N -5.309 115.249 120.570 -0.020 0.000 3.856 17 I HA 0.624 4.793 4.170 -0.001 0.000 0.330 17 I C 1.192 177.282 176.117 -0.046 0.000 1.546 17 I CA -0.167 61.118 61.300 -0.026 0.000 1.132 17 I CB 0.680 38.674 38.000 -0.010 0.000 1.157 17 I HN 0.147 nan 8.210 nan 0.000 0.440 18 G N 0.643 109.404 108.800 -0.065 0.000 2.278 18 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.210 18 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.210 18 G C -0.178 174.643 174.900 -0.132 0.000 1.000 18 G CA -0.105 44.943 45.100 -0.087 0.000 0.635 18 G HN 0.438 nan 8.290 nan 0.000 0.495 19 D N 2.784 123.106 120.400 -0.131 0.000 2.472 19 D HA 0.405 5.045 4.640 -0.001 0.000 0.237 19 D C -1.717 174.334 176.300 -0.416 0.000 1.141 19 D CA -0.354 53.491 54.000 -0.259 0.000 0.875 19 D CB 0.850 41.573 40.800 -0.127 0.000 1.192 19 D HN 0.195 nan 8.370 nan 0.000 0.450 20 P HA 0.060 nan 4.420 nan 0.000 0.274 20 P C -0.165 176.663 177.300 -0.787 0.000 1.260 20 P CA -0.342 62.299 63.100 -0.765 0.000 0.793 20 P CB 0.425 31.504 31.700 -1.034 0.000 1.048 21 S N 0.338 115.568 115.700 -0.783 0.000 3.697 21 S HA 0.396 4.866 4.470 -0.001 0.000 0.207 21 S C -0.594 173.797 174.600 -0.348 0.000 1.459 21 S CA -0.269 57.652 58.200 -0.466 0.000 1.122 21 S CB -1.474 61.572 63.200 -0.257 0.000 1.311 21 S HN 0.455 nan 8.310 nan 0.000 0.487 22 Y N -4.649 115.604 120.300 -0.078 0.000 2.889 22 Y HA 0.581 5.130 4.550 -0.001 0.000 0.379 22 Y C -3.710 172.282 175.900 0.152 0.000 1.179 22 Y CA -2.827 55.266 58.100 -0.012 0.000 1.178 22 Y CB -0.437 38.019 38.460 -0.007 0.000 1.460 22 Y HN -0.023 nan 8.280 nan 0.000 0.472 23 P HA 0.228 nan 4.420 nan 0.000 0.266 23 P C -0.790 176.937 177.300 0.713 0.000 1.195 23 P CA 0.931 64.294 63.100 0.437 0.000 0.768 23 P CB 0.232 31.980 31.700 0.081 0.000 0.838 24 H N 1.352 120.745 119.070 0.539 0.000 3.014 24 H HA 0.531 5.087 4.556 -0.001 0.000 0.337 24 H C -1.029 174.484 175.328 0.309 0.000 1.320 24 H CA -1.133 55.197 56.048 0.471 0.000 1.128 24 H CB 0.552 30.542 29.762 0.379 0.000 1.862 24 H HN 0.298 nan 8.280 nan 0.000 0.536 25 I N -0.593 120.061 120.570 0.139 0.000 2.530 25 I HA 0.897 5.066 4.170 -0.001 0.000 0.297 25 I C -0.238 175.920 176.117 0.069 0.000 1.011 25 I CA -0.813 60.436 61.300 -0.086 0.000 1.107 25 I CB 2.132 40.000 38.000 -0.220 0.000 1.285 25 I HN 0.792 nan 8.210 nan 0.000 0.436 26 G N 5.160 113.986 108.800 0.043 0.000 2.695 26 G HA2 0.684 4.644 3.960 -0.001 0.000 0.290 26 G HA3 0.684 4.644 3.960 -0.001 0.000 0.290 26 G C -1.501 173.439 174.900 0.067 0.000 1.410 26 G CA -0.849 44.307 45.100 0.093 0.000 0.844 26 G HN 0.633 nan 8.290 nan 0.000 0.478 27 I N 1.528 122.119 120.570 0.036 0.000 2.354 27 I HA 0.255 4.424 4.170 -0.001 0.000 0.286 27 I C -1.091 175.014 176.117 -0.019 0.000 1.007 27 I CA -0.735 60.587 61.300 0.036 0.000 1.167 27 I CB 1.750 39.768 38.000 0.030 0.000 1.320 27 I HN 0.214 nan 8.210 nan 0.000 0.458 28 D N 7.964 128.404 120.400 0.067 0.000 2.280 28 D HA 0.374 5.013 4.640 -0.001 0.000 0.236 28 D C -0.229 176.137 176.300 0.109 0.000 1.082 28 D CA -0.225 53.816 54.000 0.068 0.000 0.834 28 D CB 2.246 43.161 40.800 0.191 0.000 1.100 28 D HN 0.169 nan 8.370 nan 0.000 0.486 29 I N 2.440 123.032 120.570 0.036 0.000 2.371 29 I HA 0.109 4.278 4.170 -0.001 0.000 0.282 29 I C 0.928 177.089 176.117 0.073 0.000 1.031 29 I CA -0.473 60.880 61.300 0.087 0.000 1.180 29 I CB 0.477 38.529 38.000 0.086 0.000 1.336 29 I HN 0.416 nan 8.210 nan 0.000 0.467 30 K N 1.970 122.471 120.400 0.168 0.000 3.130 30 K HA -0.208 4.112 4.320 -0.001 0.000 0.282 30 K C 0.190 176.773 176.600 -0.029 0.000 1.145 30 K CA 0.941 57.336 56.287 0.180 0.000 0.831 30 K CB -0.850 31.713 32.500 0.105 0.000 1.226 30 K HN 0.646 nan 8.250 nan 0.000 0.478 31 S N -0.732 114.743 115.700 -0.374 0.000 2.548 31 S HA 0.244 4.713 4.470 -0.001 0.000 0.278 31 S C 0.166 174.074 174.600 -1.153 0.000 1.150 31 S CA -0.330 57.365 58.200 -0.842 0.000 0.907 31 S CB 2.200 65.182 63.200 -0.364 0.000 1.108 31 S HN 0.103 nan 8.310 nan 0.000 0.459 32 V N 4.489 123.562 119.914 -1.401 0.000 3.078 32 V HA 0.191 4.310 4.120 -0.001 0.000 0.265 32 V C 0.944 176.886 176.094 -0.253 0.000 1.122 32 V CA 1.345 63.261 62.300 -0.640 0.000 1.141 32 V CB -0.665 31.011 31.823 -0.245 0.000 0.735 32 V HN 0.710 nan 8.190 nan 0.000 0.498 33 R N 1.494 121.834 120.500 -0.267 0.000 2.419 33 R HA 0.271 4.611 4.340 -0.001 0.000 0.305 33 R C 0.477 176.700 176.300 -0.129 0.000 1.242 33 R CA -0.057 55.956 56.100 -0.145 0.000 1.105 33 R CB 0.333 30.553 30.300 -0.133 0.000 1.116 33 R HN 0.371 nan 8.270 nan 0.000 0.523 34 S N 2.900 118.555 115.700 -0.075 0.000 2.642 34 S HA -0.065 4.404 4.470 -0.001 0.000 0.308 34 S C 1.185 175.709 174.600 -0.127 0.000 1.255 34 S CA 0.002 58.160 58.200 -0.070 0.000 1.057 34 S CB 0.520 63.729 63.200 0.015 0.000 0.785 34 S HN 0.441 nan 8.310 nan 0.000 0.500 35 K N 1.789 122.048 120.400 -0.235 0.000 2.283 35 K HA 0.069 4.388 4.320 -0.001 0.000 0.202 35 K C 0.586 177.015 176.600 -0.284 0.000 1.048 35 K CA 1.012 57.091 56.287 -0.347 0.000 0.948 35 K CB -0.048 31.977 32.500 -0.793 0.000 0.742 35 K HN 0.579 nan 8.250 nan 0.000 0.458 36 K N 0.168 120.444 120.400 -0.207 0.000 2.569 36 K HA 0.119 4.438 4.320 -0.001 0.000 0.259 36 K C -1.290 175.322 176.600 0.020 0.000 0.932 36 K CA -0.249 56.003 56.287 -0.059 0.000 0.833 36 K CB 1.612 34.107 32.500 -0.007 0.000 1.340 36 K HN 0.033 nan 8.250 nan 0.000 0.429 37 T N -0.663 113.935 114.554 0.073 0.000 2.864 37 T HA 0.932 5.281 4.350 -0.001 0.000 0.289 37 T C -1.066 173.733 174.700 0.165 0.000 1.082 37 T CA -0.881 61.308 62.100 0.148 0.000 1.009 37 T CB 1.919 70.895 68.868 0.179 0.000 1.234 37 T HN 0.623 nan 8.240 nan 0.000 0.526 38 A N 0.891 123.847 122.820 0.226 0.000 2.517 38 A HA 0.693 5.012 4.320 -0.001 0.000 0.297 38 A C -0.495 177.261 177.584 0.286 0.000 1.050 38 A CA -0.996 51.164 52.037 0.205 0.000 0.694 38 A CB 1.446 20.532 19.000 0.143 0.000 1.277 38 A HN 1.066 nan 8.150 nan 0.000 0.400 39 K N 1.016 121.536 120.400 0.201 0.000 2.436 39 K HA 0.199 4.518 4.320 -0.001 0.000 0.275 39 K C -1.095 175.638 176.600 0.221 0.000 0.999 39 K CA 0.201 56.532 56.287 0.072 0.000 0.980 39 K CB 0.443 32.720 32.500 -0.371 0.000 0.919 39 K HN 0.674 nan 8.250 nan 0.000 0.484 40 W N 5.721 127.048 121.300 0.046 0.000 2.587 40 W HA 0.309 4.968 4.660 -0.001 0.000 0.324 40 W C -1.227 175.339 176.519 0.078 0.000 1.008 40 W CA -1.061 56.332 57.345 0.080 0.000 1.265 40 W CB 0.751 30.279 29.460 0.112 0.000 1.328 40 W HN 0.497 nan 8.180 nan 0.000 0.432 41 N N 7.222 125.905 118.700 -0.028 0.000 2.895 41 N HA 0.009 4.748 4.740 -0.001 0.000 0.277 41 N C 0.474 175.732 175.510 -0.420 0.000 1.185 41 N CA 0.014 52.948 53.050 -0.193 0.000 1.106 41 N CB 0.328 38.780 38.487 -0.058 0.000 1.422 41 N HN 0.449 nan 8.380 nan 0.000 0.521 42 M N 1.265 120.314 119.600 -0.919 0.000 2.250 42 M HA -0.036 4.443 4.480 -0.001 0.000 0.337 42 M C -0.360 175.671 176.300 -0.448 0.000 1.161 42 M CA 0.749 55.432 55.300 -1.028 0.000 1.088 42 M CB 0.282 32.068 32.600 -1.356 0.000 1.639 42 M HN 0.327 nan 8.290 nan 0.000 0.447 43 Q N 3.746 123.294 119.800 -0.420 0.000 2.381 43 Q HA 0.274 4.613 4.340 -0.001 0.000 0.263 43 Q C -0.586 175.255 176.000 -0.265 0.000 1.030 43 Q CA -0.634 54.873 55.803 -0.492 0.000 0.772 43 Q CB 1.085 29.272 28.738 -0.919 0.000 1.232 43 Q HN 0.615 nan 8.270 nan 0.000 0.476 44 N N 1.003 119.615 118.700 -0.147 0.000 2.412 44 N HA -0.048 4.691 4.740 -0.001 0.000 0.254 44 N C 0.982 176.471 175.510 -0.035 0.000 1.232 44 N CA 2.039 55.061 53.050 -0.047 0.000 0.880 44 N CB 0.774 39.239 38.487 -0.036 0.000 1.076 44 N HN 0.919 nan 8.380 nan 0.000 0.458 45 G N 2.400 111.218 108.800 0.030 0.000 2.212 45 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.266 45 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.266 45 G C -0.034 174.887 174.900 0.034 0.000 0.978 45 G CA 0.532 45.652 45.100 0.033 0.000 0.632 45 G HN 0.626 nan 8.290 nan 0.000 0.537 46 K N 0.188 120.597 120.400 0.015 0.000 2.123 46 K HA 0.603 4.922 4.320 -0.001 0.000 0.259 46 K C 0.235 176.956 176.600 0.202 0.000 0.960 46 K CA -0.892 55.415 56.287 0.034 0.000 0.872 46 K CB 2.632 35.049 32.500 -0.139 0.000 1.079 46 K HN 0.003 nan 8.250 nan 0.000 0.440 47 V N 2.287 122.283 119.914 0.136 0.000 2.521 47 V HA 0.201 4.320 4.120 -0.001 0.000 0.286 47 V C 0.715 176.774 176.094 -0.057 0.000 1.034 47 V CA 0.098 62.413 62.300 0.024 0.000 1.045 47 V CB 0.819 32.638 31.823 -0.006 0.000 0.974 47 V HN 0.952 nan 8.190 nan 0.000 0.480 48 G N 3.405 111.800 108.800 -0.676 0.000 2.685 48 G HA2 0.718 4.677 3.960 -0.001 0.000 0.298 48 G HA3 0.718 4.677 3.960 -0.001 0.000 0.298 48 G C -0.823 173.381 174.900 -1.160 0.000 1.277 48 G CA -0.497 43.947 45.100 -1.094 0.000 0.986 48 G HN 0.577 nan 8.290 nan 0.000 0.487 49 T N -0.304 113.848 114.554 -0.671 0.000 2.876 49 T HA 0.712 5.061 4.350 -0.001 0.000 0.289 49 T C -0.390 174.051 174.700 -0.432 0.000 1.014 49 T CA -0.144 61.658 62.100 -0.496 0.000 0.986 49 T CB 1.775 70.415 68.868 -0.380 0.000 1.021 49 T HN 1.018 nan 8.240 nan 0.000 0.458 50 A N 2.456 124.866 122.820 -0.684 0.000 2.371 50 A HA 0.757 5.076 4.320 -0.001 0.000 0.311 50 A C -1.166 176.006 177.584 -0.687 0.000 1.068 50 A CA -0.728 50.898 52.037 -0.686 0.000 0.744 50 A CB 0.962 19.319 19.000 -1.071 0.000 1.239 50 A HN 0.887 nan 8.150 nan 0.000 0.435 51 H N 1.742 120.702 119.070 -0.184 0.000 2.658 51 H HA 0.515 5.070 4.556 -0.002 0.000 0.337 51 H C -1.455 173.846 175.328 -0.046 0.000 1.009 51 H CA -0.309 55.682 56.048 -0.096 0.000 1.231 51 H CB 1.578 31.296 29.762 -0.075 0.000 1.508 51 H HN 0.482 nan 8.280 nan 0.000 0.517 52 I N 4.876 125.504 120.570 0.097 0.000 2.509 52 I HA 0.347 4.517 4.170 -0.001 0.000 0.293 52 I C 0.268 176.440 176.117 0.092 0.000 1.020 52 I CA -0.516 60.857 61.300 0.121 0.000 1.088 52 I CB 1.735 39.831 38.000 0.161 0.000 1.267 52 I HN 0.433 nan 8.210 nan 0.000 0.430 53 I N 2.747 123.333 120.570 0.025 0.000 2.969 53 I HA 0.732 4.901 4.170 -0.001 0.000 0.307 53 I C -1.717 174.272 176.117 -0.214 0.000 1.149 53 I CA -1.075 60.146 61.300 -0.131 0.000 1.008 53 I CB 2.618 40.556 38.000 -0.105 0.000 1.232 53 I HN 0.605 nan 8.210 nan 0.000 0.435 54 Y N 3.264 123.204 120.300 -0.601 0.000 2.573 54 Y HA 0.509 5.058 4.550 -0.002 0.000 0.328 54 Y C -2.092 173.563 175.900 -0.409 0.000 1.170 54 Y CA -0.683 57.090 58.100 -0.546 0.000 1.078 54 Y CB 1.827 39.770 38.460 -0.861 0.000 1.341 54 Y HN 0.965 nan 8.280 nan 0.000 0.459 55 N N 0.291 118.391 118.700 -1.001 0.000 2.331 55 N HA 0.336 5.075 4.740 -0.001 0.000 0.280 55 N C -0.564 174.433 175.510 -0.855 0.000 1.155 55 N CA -0.274 52.384 53.050 -0.653 0.000 0.822 55 N CB 1.823 40.099 38.487 -0.352 0.000 1.619 55 N HN 0.461 nan 8.380 nan 0.000 0.476 56 S N -0.151 115.309 115.700 -0.400 0.000 2.515 56 S HA -0.061 4.408 4.470 -0.001 0.000 0.231 56 S C 1.232 175.714 174.600 -0.196 0.000 0.987 56 S CA 0.576 58.643 58.200 -0.221 0.000 0.936 56 S CB -0.411 62.782 63.200 -0.012 0.000 0.766 56 S HN 0.374 nan 8.310 nan 0.000 0.528 57 V N 2.583 122.372 119.914 -0.209 0.000 2.346 57 V HA -0.085 4.034 4.120 -0.001 0.000 0.244 57 V C 2.159 178.154 176.094 -0.165 0.000 1.037 57 V CA 1.947 64.156 62.300 -0.153 0.000 1.029 57 V CB -0.511 31.233 31.823 -0.132 0.000 0.663 57 V HN 0.482 nan 8.190 nan 0.000 0.454 58 D N -0.445 119.824 120.400 -0.219 0.000 2.305 58 D HA 0.008 4.648 4.640 -0.001 0.000 0.206 58 D C 0.761 176.940 176.300 -0.202 0.000 0.974 58 D CA 0.167 54.054 54.000 -0.189 0.000 0.871 58 D CB -0.081 40.607 40.800 -0.187 0.000 0.947 58 D HN 0.418 nan 8.370 nan 0.000 0.516 59 K N 0.436 120.650 120.400 -0.310 0.000 3.257 59 K HA -0.229 4.090 4.320 -0.001 0.000 0.270 59 K C 0.073 176.618 176.600 -0.092 0.000 0.984 59 K CA 0.290 56.449 56.287 -0.212 0.000 0.739 59 K CB -1.257 31.204 32.500 -0.066 0.000 1.351 59 K HN 0.116 nan 8.250 nan 0.000 0.463 60 R N 1.292 121.679 120.500 -0.189 0.000 2.502 60 R HA 0.347 4.686 4.340 -0.001 0.000 0.300 60 R C -1.350 175.028 176.300 0.130 0.000 0.984 60 R CA -0.900 55.189 56.100 -0.018 0.000 0.882 60 R CB 0.939 31.192 30.300 -0.078 0.000 1.180 60 R HN 0.167 nan 8.270 nan 0.000 0.444 61 L N 3.366 124.763 121.223 0.290 0.000 2.257 61 L HA 0.484 4.823 4.340 -0.001 0.000 0.290 61 L C -1.149 175.845 176.870 0.208 0.000 1.044 61 L CA 0.467 55.501 54.840 0.323 0.000 0.810 61 L CB 1.481 43.754 42.059 0.357 0.000 1.193 61 L HN 0.553 nan 8.230 nan 0.000 0.425 62 S N 3.510 119.293 115.700 0.138 0.000 2.568 62 S HA 0.975 5.444 4.470 -0.001 0.000 0.302 62 S C -0.728 173.935 174.600 0.105 0.000 1.082 62 S CA -0.399 57.863 58.200 0.104 0.000 1.009 62 S CB 1.848 65.076 63.200 0.048 0.000 1.069 62 S HN 0.919 nan 8.310 nan 0.000 0.500 63 A N 1.343 124.216 122.820 0.088 0.000 2.486 63 A HA 0.817 5.136 4.320 -0.001 0.000 0.300 63 A C -1.532 176.074 177.584 0.036 0.000 1.048 63 A CA -0.626 51.453 52.037 0.071 0.000 0.696 63 A CB 1.341 20.388 19.000 0.078 0.000 1.278 63 A HN 0.614 nan 8.150 nan 0.000 0.405 64 V N 1.812 121.743 119.914 0.028 0.000 2.623 64 V HA 0.587 4.706 4.120 -0.001 0.000 0.304 64 V C -0.699 175.375 176.094 -0.033 0.000 1.054 64 V CA -0.512 61.801 62.300 0.021 0.000 0.882 64 V CB 1.719 33.581 31.823 0.066 0.000 1.002 64 V HN 0.780 nan 8.190 nan 0.000 0.424 65 V N 3.776 123.640 119.914 -0.082 0.000 2.680 65 V HA 0.933 5.052 4.120 -0.001 0.000 0.309 65 V C -0.111 175.958 176.094 -0.041 0.000 1.052 65 V CA -0.227 61.982 62.300 -0.151 0.000 0.908 65 V CB 2.143 33.739 31.823 -0.378 0.000 1.001 65 V HN 1.092 nan 8.190 nan 0.000 0.431 66 S N 3.252 118.898 115.700 -0.089 0.000 2.615 66 S HA 0.806 5.275 4.470 -0.001 0.000 0.269 66 S C -1.859 172.622 174.600 -0.200 0.000 1.161 66 S CA -0.776 57.406 58.200 -0.030 0.000 0.817 66 S CB 1.693 64.921 63.200 0.047 0.000 1.131 66 S HN 0.410 nan 8.310 nan 0.000 0.467 67 Y N -0.011 120.353 120.300 0.107 0.000 2.536 67 Y HA 0.641 5.190 4.550 -0.001 0.000 0.347 67 Y C -2.611 173.310 175.900 0.036 0.000 1.000 67 Y CA -2.126 56.008 58.100 0.055 0.000 1.051 67 Y CB 1.417 39.922 38.460 0.075 0.000 1.259 67 Y HN 0.495 nan 8.280 nan 0.000 0.468 68 P HA 0.036 nan 4.420 nan 0.000 0.264 68 P C -0.978 176.381 177.300 0.098 0.000 1.193 68 P CA 0.394 63.557 63.100 0.106 0.000 0.763 68 P CB 0.160 31.907 31.700 0.079 0.000 0.810 69 N N 0.924 119.667 118.700 0.073 0.000 2.607 69 N HA -0.003 4.736 4.740 -0.001 0.000 0.285 69 N C -0.750 174.802 175.510 0.071 0.000 1.151 69 N CA 1.530 54.614 53.050 0.058 0.000 0.749 69 N CB -1.136 37.374 38.487 0.039 0.000 0.923 69 N HN 0.601 nan 8.380 nan 0.000 0.552 70 A N 0.349 123.223 122.820 0.089 0.000 2.581 70 A HA 0.453 4.772 4.320 -0.001 0.000 0.294 70 A C -1.317 176.334 177.584 0.112 0.000 1.035 70 A CA -0.953 51.147 52.037 0.105 0.000 0.684 70 A CB 1.080 20.177 19.000 0.161 0.000 1.282 70 A HN 0.169 nan 8.150 nan 0.000 0.417 71 D N 1.622 122.083 120.400 0.102 0.000 2.382 71 D HA 0.420 5.059 4.640 -0.001 0.000 0.240 71 D C 0.588 176.973 176.300 0.141 0.000 1.146 71 D CA 0.987 55.046 54.000 0.097 0.000 0.897 71 D CB 1.144 41.991 40.800 0.077 0.000 1.197 71 D HN 0.704 nan 8.370 nan 0.000 0.432 72 S N -0.569 115.202 115.700 0.119 0.000 2.501 72 S HA 0.698 5.167 4.470 -0.001 0.000 0.301 72 S C -0.393 174.281 174.600 0.123 0.000 1.096 72 S CA -1.044 57.234 58.200 0.130 0.000 1.063 72 S CB 1.961 65.213 63.200 0.087 0.000 1.042 72 S HN 0.492 nan 8.310 nan 0.000 0.494 73 A N 2.418 125.326 122.820 0.148 0.000 2.331 73 A HA 0.713 5.032 4.320 -0.001 0.000 0.283 73 A C 0.190 177.808 177.584 0.057 0.000 1.142 73 A CA -0.504 51.608 52.037 0.124 0.000 0.812 73 A CB 0.312 19.424 19.000 0.187 0.000 1.074 73 A HN 0.833 nan 8.150 nan 0.000 0.497 74 T N 0.843 115.433 114.554 0.060 0.000 2.900 74 T HA 0.626 4.975 4.350 -0.001 0.000 0.295 74 T C -1.174 173.562 174.700 0.061 0.000 1.044 74 T CA -0.426 61.703 62.100 0.047 0.000 0.995 74 T CB 1.602 70.496 68.868 0.044 0.000 1.072 74 T HN 1.208 nan 8.240 nan 0.000 0.473 75 V N 1.663 121.615 119.914 0.064 0.000 2.891 75 V HA 0.766 4.885 4.120 -0.001 0.000 0.304 75 V C -1.436 174.721 176.094 0.105 0.000 1.171 75 V CA -0.250 62.102 62.300 0.087 0.000 0.943 75 V CB 2.352 34.228 31.823 0.089 0.000 1.037 75 V HN 0.957 nan 8.190 nan 0.000 0.427 76 S N 4.719 120.496 115.700 0.129 0.000 2.599 76 S HA 0.886 5.355 4.470 -0.001 0.000 0.287 76 S C -1.926 172.824 174.600 0.251 0.000 1.105 76 S CA -0.509 57.783 58.200 0.152 0.000 0.899 76 S CB 2.008 65.264 63.200 0.092 0.000 1.100 76 S HN 0.979 nan 8.310 nan 0.000 0.482 77 Y N 1.085 121.430 120.300 0.075 0.000 2.436 77 Y HA 0.277 4.826 4.550 -0.002 0.000 0.327 77 Y C -1.831 174.119 175.900 0.083 0.000 1.138 77 Y CA -0.917 57.228 58.100 0.075 0.000 1.042 77 Y CB 1.115 39.627 38.460 0.087 0.000 1.302 77 Y HN 0.585 nan 8.280 nan 0.000 0.439 78 D N 4.924 124.984 120.400 -0.567 0.000 2.348 78 D HA 0.417 5.056 4.640 -0.001 0.000 0.253 78 D C -0.941 175.064 176.300 -0.491 0.000 1.161 78 D CA 0.519 54.283 54.000 -0.394 0.000 0.876 78 D CB 1.941 42.559 40.800 -0.303 0.000 1.160 78 D HN 0.372 nan 8.370 nan 0.000 0.459 79 V N 2.480 122.329 119.914 -0.109 0.000 2.882 79 V HA 0.106 4.225 4.120 -0.001 0.000 0.295 79 V C -1.743 174.432 176.094 0.134 0.000 1.273 79 V CA -0.864 61.447 62.300 0.019 0.000 0.949 79 V CB 2.388 34.320 31.823 0.182 0.000 1.071 79 V HN 0.414 nan 8.190 nan 0.000 0.432 80 D N 5.798 126.236 120.400 0.064 0.000 2.380 80 D HA 0.297 4.936 4.640 -0.001 0.000 0.230 80 D C 1.175 177.478 176.300 0.005 0.000 1.154 80 D CA -0.195 53.840 54.000 0.058 0.000 0.859 80 D CB 1.504 42.285 40.800 -0.031 0.000 1.045 80 D HN 0.644 nan 8.370 nan 0.000 0.495 81 L N 2.777 124.017 121.223 0.029 0.000 2.265 81 L HA -0.142 4.197 4.340 -0.001 0.000 0.215 81 L C 1.658 178.369 176.870 -0.266 0.000 1.117 81 L CA 0.639 55.436 54.840 -0.072 0.000 0.782 81 L CB -0.097 41.898 42.059 -0.106 0.000 0.914 81 L HN 0.367 nan 8.230 nan 0.000 0.441 82 D N 0.401 120.476 120.400 -0.542 0.000 2.149 82 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 82 D C 1.530 177.431 176.300 -0.664 0.000 0.990 82 D CA 1.148 54.399 54.000 -1.248 0.000 0.839 82 D CB -0.191 39.989 40.800 -1.033 0.000 0.948 82 D HN 0.423 nan 8.370 nan 0.000 0.460 83 N N 0.093 118.611 118.700 -0.302 0.000 2.467 83 N HA -0.026 4.714 4.740 -0.001 0.000 0.184 83 N C 1.487 176.984 175.510 -0.021 0.000 1.106 83 N CA 0.162 53.136 53.050 -0.126 0.000 0.892 83 N CB 1.031 39.472 38.487 -0.076 0.000 0.969 83 N HN 0.131 nan 8.380 nan 0.000 0.454 84 V N -0.189 119.727 119.914 0.003 0.000 3.359 84 V HA 0.264 4.384 4.120 -0.001 0.000 0.245 84 V C 0.655 176.831 176.094 0.138 0.000 1.247 84 V CA 0.397 62.742 62.300 0.075 0.000 1.145 84 V CB 0.730 32.601 31.823 0.080 0.000 0.906 84 V HN 0.009 nan 8.190 nan 0.000 0.464 85 L N 0.359 121.707 121.223 0.209 0.000 2.319 85 L HA 0.539 4.878 4.340 -0.001 0.000 0.267 85 L C -2.575 174.578 176.870 0.472 0.000 1.011 85 L CA -1.939 53.076 54.840 0.291 0.000 0.818 85 L CB 1.844 44.068 42.059 0.276 0.000 1.316 85 L HN -0.013 nan 8.230 nan 0.000 0.432 86 P HA 0.042 nan 4.420 nan 0.000 0.273 86 P C 0.215 177.550 177.300 0.059 0.000 1.250 86 P CA -0.318 62.923 63.100 0.235 0.000 0.793 86 P CB 0.659 32.441 31.700 0.137 0.000 1.011 87 E N -0.099 119.881 120.200 -0.366 0.000 2.110 87 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 87 E C -0.427 175.779 176.600 -0.656 0.000 0.988 87 E CA 0.960 56.704 56.400 -1.093 0.000 0.804 87 E CB 0.055 29.199 29.700 -0.927 0.000 0.745 87 E HN 0.376 nan 8.360 nan 0.000 0.458 88 W N 0.308 121.464 121.300 -0.240 0.000 2.573 88 W HA 0.394 5.054 4.660 0.001 0.000 0.326 88 W C -0.317 176.162 176.519 -0.067 0.000 1.049 88 W CA -0.772 56.484 57.345 -0.148 0.000 1.220 88 W CB 1.491 30.837 29.460 -0.190 0.000 1.373 88 W HN -0.179 nan 8.180 nan 0.000 0.507 89 V N 0.016 120.038 119.914 0.180 0.000 3.103 89 V HA 0.691 4.810 4.120 -0.001 0.000 0.311 89 V C -0.890 175.249 176.094 0.075 0.000 1.322 89 V CA -1.788 60.572 62.300 0.100 0.000 1.063 89 V CB 2.201 34.054 31.823 0.050 0.000 1.090 89 V HN 0.531 nan 8.190 nan 0.000 0.462 90 R N 0.098 120.597 120.500 -0.002 0.000 2.750 90 R HA 0.814 5.153 4.340 -0.001 0.000 0.281 90 R C -1.246 174.941 176.300 -0.189 0.000 0.972 90 R CA -0.528 55.543 56.100 -0.049 0.000 0.912 90 R CB 2.329 32.599 30.300 -0.051 0.000 1.187 90 R HN 1.020 nan 8.270 nan 0.000 0.464 91 V N -0.930 118.848 119.914 -0.226 0.000 2.667 91 V HA 1.012 5.131 4.120 -0.001 0.000 0.308 91 V C 0.067 175.959 176.094 -0.337 0.000 1.048 91 V CA -0.408 61.646 62.300 -0.411 0.000 0.928 91 V CB 1.618 33.192 31.823 -0.416 0.000 1.004 91 V HN 0.918 nan 8.190 nan 0.000 0.444 92 G N 2.334 110.606 108.800 -0.880 0.000 2.606 92 G HA2 0.640 4.599 3.960 -0.001 0.000 0.300 92 G HA3 0.640 4.599 3.960 -0.001 0.000 0.300 92 G C -1.925 172.411 174.900 -0.940 0.000 1.360 92 G CA -1.030 43.606 45.100 -0.774 0.000 0.783 92 G HN 0.858 nan 8.290 nan 0.000 0.484 93 L N 0.548 121.393 121.223 -0.629 0.000 2.365 93 L HA 0.776 5.115 4.340 -0.001 0.000 0.273 93 L C -0.010 176.820 176.870 -0.066 0.000 1.000 93 L CA -0.850 53.712 54.840 -0.463 0.000 0.819 93 L CB 2.190 43.755 42.059 -0.823 0.000 1.284 93 L HN 0.572 nan 8.230 nan 0.000 0.418 94 S N 1.548 117.237 115.700 -0.018 0.000 2.569 94 S HA 0.958 5.427 4.470 -0.001 0.000 0.280 94 S C -1.194 173.337 174.600 -0.115 0.000 1.111 94 S CA -0.166 57.993 58.200 -0.068 0.000 0.887 94 S CB 2.016 65.098 63.200 -0.198 0.000 1.095 94 S HN 0.804 nan 8.310 nan 0.000 0.476 95 A N 1.712 124.467 122.820 -0.108 0.000 2.602 95 A HA 0.942 5.261 4.320 -0.001 0.000 0.290 95 A C -0.689 176.856 177.584 -0.065 0.000 1.114 95 A CA -0.256 51.735 52.037 -0.076 0.000 0.683 95 A CB 1.209 20.172 19.000 -0.061 0.000 1.281 95 A HN 1.829 nan 8.150 nan 0.000 0.416 96 S N -0.972 114.707 115.700 -0.035 0.000 2.636 96 S HA 0.904 5.374 4.470 -0.001 0.000 0.268 96 S C -0.638 173.957 174.600 -0.007 0.000 1.159 96 S CA 0.106 58.288 58.200 -0.030 0.000 0.815 96 S CB 1.318 64.496 63.200 -0.036 0.000 1.130 96 S HN 2.263 nan 8.310 nan 0.000 0.471 97 T N -2.068 112.476 114.554 -0.016 0.000 2.883 97 T HA 0.887 5.236 4.350 -0.001 0.000 0.301 97 T C 0.311 174.987 174.700 -0.040 0.000 1.158 97 T CA -0.251 61.841 62.100 -0.014 0.000 1.007 97 T CB 1.221 70.085 68.868 -0.008 0.000 1.186 97 T HN 1.383 nan 8.240 nan 0.000 0.499 98 G N 0.100 108.860 108.800 -0.066 0.000 3.359 98 G HA2 0.476 4.435 3.960 -0.001 0.000 0.187 98 G HA3 0.476 4.435 3.960 -0.001 0.000 0.187 98 G C 0.466 175.280 174.900 -0.143 0.000 1.294 98 G CA -0.148 44.892 45.100 -0.100 0.000 0.769 98 G HN 0.726 nan 8.290 nan 0.000 0.733 99 L N -0.419 120.664 121.223 -0.234 0.000 2.027 99 L HA 0.304 4.644 4.340 -0.001 0.000 0.206 99 L C 0.588 177.225 176.870 -0.388 0.000 1.074 99 L CA 0.972 55.600 54.840 -0.353 0.000 0.745 99 L CB -0.695 41.055 42.059 -0.514 0.000 0.898 99 L HN 0.316 nan 8.230 nan 0.000 0.433 100 Y N 0.804 121.001 120.300 -0.171 0.000 2.354 100 Y HA 0.475 5.024 4.550 -0.001 0.000 0.322 100 Y C 0.615 176.460 175.900 -0.092 0.000 1.253 100 Y CA -0.960 57.064 58.100 -0.127 0.000 1.272 100 Y CB 0.628 39.007 38.460 -0.136 0.000 1.255 100 Y HN 0.057 nan 8.280 nan 0.000 0.500 101 K N 0.655 121.135 120.400 0.133 0.000 2.213 101 K HA 0.746 5.066 4.320 -0.001 0.000 0.254 101 K C -1.428 175.219 176.600 0.080 0.000 1.062 101 K CA -0.901 55.430 56.287 0.072 0.000 0.884 101 K CB 2.378 34.899 32.500 0.036 0.000 1.437 101 K HN 0.845 nan 8.250 nan 0.000 0.464 102 E N -1.085 119.154 120.200 0.065 0.000 2.398 102 E HA 0.192 4.541 4.350 -0.001 0.000 0.280 102 E C -1.356 175.284 176.600 0.067 0.000 1.122 102 E CA -0.956 55.488 56.400 0.074 0.000 0.873 102 E CB 0.519 30.277 29.700 0.097 0.000 1.294 102 E HN 0.682 nan 8.360 nan 0.000 0.435 103 T N -0.640 113.961 114.554 0.078 0.000 2.909 103 T HA 0.467 4.816 4.350 -0.001 0.000 0.289 103 T C -0.224 174.534 174.700 0.097 0.000 1.005 103 T CA -0.694 61.450 62.100 0.073 0.000 1.084 103 T CB 0.333 69.248 68.868 0.079 0.000 0.975 103 T HN 0.503 nan 8.240 nan 0.000 0.509 104 N N 1.281 120.024 118.700 0.073 0.000 2.886 104 N HA 0.267 5.006 4.740 -0.001 0.000 0.285 104 N C -1.034 174.517 175.510 0.069 0.000 1.706 104 N CA -0.540 52.558 53.050 0.079 0.000 0.904 104 N CB 1.014 39.517 38.487 0.028 0.000 1.224 104 N HN 0.590 nan 8.380 nan 0.000 0.488 105 T N 1.353 115.979 114.554 0.120 0.000 2.817 105 T HA 0.298 4.648 4.350 -0.001 0.000 0.293 105 T C 0.202 174.996 174.700 0.156 0.000 0.964 105 T CA -0.153 62.008 62.100 0.101 0.000 1.085 105 T CB 0.937 69.870 68.868 0.109 0.000 0.921 105 T HN 0.108 nan 8.240 nan 0.000 0.502 106 I N 4.780 125.396 120.570 0.076 0.000 2.330 106 I HA 0.209 4.378 4.170 -0.001 0.000 0.289 106 I C 0.492 176.752 176.117 0.238 0.000 1.001 106 I CA -0.637 60.750 61.300 0.146 0.000 1.193 106 I CB 1.248 39.227 38.000 -0.035 0.000 1.345 106 I HN 0.529 nan 8.210 nan 0.000 0.461 107 L N 4.583 125.999 121.223 0.322 0.000 2.307 107 L HA 0.096 4.435 4.340 -0.001 0.000 0.211 107 L C 0.849 178.006 176.870 0.478 0.000 1.099 107 L CA 0.788 55.836 54.840 0.347 0.000 0.816 107 L CB -0.306 41.880 42.059 0.213 0.000 0.952 107 L HN 0.800 nan 8.230 nan 0.000 0.455 108 S N -3.132 112.888 115.700 0.532 0.000 2.578 108 S HA 0.513 4.982 4.470 -0.001 0.000 0.272 108 S C -2.012 173.020 174.600 0.721 0.000 1.145 108 S CA -0.852 57.675 58.200 0.545 0.000 0.835 108 S CB 1.464 64.855 63.200 0.317 0.000 1.104 108 S HN 0.092 nan 8.310 nan 0.000 0.458 109 W N 2.385 123.986 121.300 0.501 0.000 3.405 109 W HA 0.687 5.346 4.660 -0.001 0.000 0.329 109 W C -1.376 175.404 176.519 0.434 0.000 1.142 109 W CA -0.168 57.495 57.345 0.531 0.000 1.235 109 W CB 1.473 31.325 29.460 0.652 0.000 1.341 109 W HN 1.312 nan 8.180 nan 0.000 0.481 110 S N 4.634 120.489 115.700 0.258 0.000 2.570 110 S HA 0.893 5.363 4.470 -0.001 0.000 0.286 110 S C -1.637 172.755 174.600 -0.346 0.000 1.099 110 S CA -0.661 57.417 58.200 -0.203 0.000 0.913 110 S CB 2.707 65.887 63.200 -0.034 0.000 1.085 110 S HN 0.702 nan 8.310 nan 0.000 0.480 111 F N 0.532 119.856 119.950 -1.043 0.000 2.596 111 F HA 0.671 5.197 4.527 -0.002 0.000 0.311 111 F C -1.266 174.199 175.800 -0.558 0.000 1.116 111 F CA 0.023 57.522 58.000 -0.836 0.000 0.957 111 F CB 2.139 40.331 39.000 -1.346 0.000 1.250 111 F HN 0.774 nan 8.300 nan 0.000 0.444 112 T N 3.371 117.389 114.554 -0.893 0.000 2.916 112 T HA 0.578 4.927 4.350 -0.001 0.000 0.298 112 T C -1.422 172.887 174.700 -0.652 0.000 1.031 112 T CA -0.809 60.992 62.100 -0.499 0.000 0.993 112 T CB 1.656 70.391 68.868 -0.222 0.000 1.045 112 T HN 0.591 nan 8.240 nan 0.000 0.454 113 S N 2.224 117.754 115.700 -0.283 0.000 2.547 113 S HA 0.727 5.196 4.470 -0.001 0.000 0.281 113 S C -1.591 173.010 174.600 0.001 0.000 1.118 113 S CA -0.804 57.349 58.200 -0.079 0.000 0.947 113 S CB 0.749 64.045 63.200 0.161 0.000 1.053 113 S HN 0.616 nan 8.310 nan 0.000 0.482 114 K N 3.048 123.456 120.400 0.014 0.000 2.501 114 K HA 0.572 4.891 4.320 -0.001 0.000 0.252 114 K C -1.590 175.006 176.600 -0.007 0.000 0.934 114 K CA -0.605 55.678 56.287 -0.007 0.000 0.797 114 K CB 2.102 34.577 32.500 -0.043 0.000 1.270 114 K HN 0.503 nan 8.250 nan 0.000 0.431 115 L N 3.272 124.477 121.223 -0.030 0.000 2.372 115 L HA 0.397 4.736 4.340 -0.001 0.000 0.274 115 L C -0.847 175.990 176.870 -0.055 0.000 0.988 115 L CA -0.945 53.861 54.840 -0.058 0.000 0.833 115 L CB 1.392 43.370 42.059 -0.135 0.000 1.236 115 L HN 0.359 nan 8.230 nan 0.000 0.410 116 K N 2.580 122.949 120.400 -0.051 0.000 2.253 116 K HA 0.401 4.720 4.320 -0.001 0.000 0.277 116 K C -0.254 176.325 176.600 -0.035 0.000 1.053 116 K CA -0.194 56.061 56.287 -0.054 0.000 0.892 116 K CB 2.146 34.608 32.500 -0.064 0.000 1.102 116 K HN 0.427 nan 8.250 nan 0.000 0.469 117 S N 1.613 117.299 115.700 -0.023 0.000 2.738 117 S HA 0.230 4.699 4.470 -0.001 0.000 0.284 117 S C 0.009 174.611 174.600 0.003 0.000 1.146 117 S CA -0.739 57.457 58.200 -0.006 0.000 0.997 117 S CB 0.474 63.677 63.200 0.004 0.000 1.081 117 S HN 0.513 nan 8.310 nan 0.000 0.553 118 N N 1.729 120.437 118.700 0.013 0.000 2.892 118 N HA 0.300 5.039 4.740 -0.001 0.000 0.300 118 N C -1.062 174.460 175.510 0.019 0.000 1.211 118 N CA 0.203 53.262 53.050 0.015 0.000 1.158 118 N CB -0.019 38.480 38.487 0.020 0.000 1.455 118 N HN 0.311 nan 8.380 nan 0.000 0.524 119 S N -1.567 114.144 115.700 0.018 0.000 2.636 119 S HA 0.317 4.786 4.470 -0.001 0.000 0.266 119 S C -0.781 173.838 174.600 0.032 0.000 1.147 119 S CA -1.166 57.050 58.200 0.026 0.000 0.815 119 S CB 0.731 63.951 63.200 0.034 0.000 1.119 119 S HN 0.415 nan 8.310 nan 0.000 0.470 120 T N 0.836 115.417 114.554 0.045 0.000 2.799 120 T HA 0.290 4.639 4.350 -0.001 0.000 0.296 120 T C 0.336 175.112 174.700 0.126 0.000 0.947 120 T CA 0.197 62.337 62.100 0.066 0.000 1.141 120 T CB -0.171 68.731 68.868 0.056 0.000 0.891 120 T HN 0.795 nan 8.240 nan 0.000 0.533 121 H N 1.050 120.119 119.070 -0.002 0.000 2.445 121 H HA -0.163 4.391 4.556 -0.002 0.000 0.322 121 H C -0.434 174.895 175.328 0.002 0.000 1.053 121 H CA 0.864 56.910 56.048 -0.003 0.000 1.109 121 H CB -1.033 28.727 29.762 -0.004 0.000 1.546 121 H HN 0.802 nan 8.280 nan 0.000 0.397 122 E N 1.199 121.441 120.200 0.069 0.000 2.490 122 E HA 0.275 4.625 4.350 -0.001 0.000 0.232 122 E C -0.463 176.144 176.600 0.010 0.000 1.091 122 E CA -0.201 56.240 56.400 0.069 0.000 1.050 122 E CB 0.482 30.213 29.700 0.052 0.000 1.342 122 E HN 0.314 nan 8.360 nan 0.000 0.454 123 T N 1.686 116.232 114.554 -0.013 0.000 2.867 123 T HA 0.466 4.815 4.350 -0.001 0.000 0.282 123 T C -0.199 174.508 174.700 0.012 0.000 1.000 123 T CA -0.783 61.291 62.100 -0.043 0.000 1.042 123 T CB 0.695 69.489 68.868 -0.124 0.000 0.973 123 T HN 0.096 nan 8.240 nan 0.000 0.465 124 N N 1.395 120.101 118.700 0.011 0.000 2.372 124 N HA 0.737 5.477 4.740 -0.001 0.000 0.291 124 N C -0.964 174.570 175.510 0.040 0.000 1.024 124 N CA -0.483 52.594 53.050 0.045 0.000 0.873 124 N CB 1.754 40.275 38.487 0.057 0.000 1.206 124 N HN 0.815 nan 8.380 nan 0.000 0.486 125 A N 1.191 124.049 122.820 0.064 0.000 2.498 125 A HA 0.794 5.114 4.320 -0.001 0.000 0.298 125 A C -1.704 175.944 177.584 0.107 0.000 1.075 125 A CA -0.527 51.547 52.037 0.061 0.000 0.714 125 A CB 1.245 20.262 19.000 0.028 0.000 1.299 125 A HN 0.538 nan 8.150 nan 0.000 0.407 126 L N 1.192 122.487 121.223 0.119 0.000 2.436 126 L HA 0.815 5.154 4.340 -0.001 0.000 0.268 126 L C -1.195 175.753 176.870 0.130 0.000 0.974 126 L CA -0.065 54.876 54.840 0.168 0.000 0.826 126 L CB 2.019 44.232 42.059 0.257 0.000 1.291 126 L HN 0.963 nan 8.230 nan 0.000 0.406 127 H N 4.216 123.277 119.070 -0.014 0.000 2.954 127 H HA 0.727 5.282 4.556 -0.002 0.000 0.361 127 H C -1.865 173.370 175.328 -0.156 0.000 1.122 127 H CA -0.637 55.316 56.048 -0.157 0.000 1.217 127 H CB 1.412 31.086 29.762 -0.147 0.000 1.776 127 H HN 0.528 nan 8.280 nan 0.000 0.533 128 F N 3.058 122.331 119.950 -1.129 0.000 2.601 128 F HA 0.617 5.143 4.527 -0.002 0.000 0.309 128 F C -1.725 173.362 175.800 -1.187 0.000 1.089 128 F CA -1.369 55.950 58.000 -1.134 0.000 0.940 128 F CB 1.725 40.019 39.000 -1.176 0.000 1.273 128 F HN 0.594 nan 8.300 nan 0.000 0.450 129 M N 3.893 123.062 119.600 -0.717 0.000 2.213 129 M HA 0.621 5.100 4.480 -0.001 0.000 0.286 129 M C -2.506 173.493 176.300 -0.501 0.000 1.008 129 M CA -0.328 54.699 55.300 -0.455 0.000 0.937 129 M CB 1.571 34.051 32.600 -0.200 0.000 1.600 129 M HN 0.664 nan 8.290 nan 0.000 0.450 130 F N 3.934 123.875 119.950 -0.015 0.000 2.449 130 F HA 0.475 5.001 4.527 -0.002 0.000 0.342 130 F C 0.708 176.388 175.800 -0.200 0.000 1.127 130 F CA -0.536 57.343 58.000 -0.202 0.000 0.975 130 F CB 1.266 40.061 39.000 -0.342 0.000 1.146 130 F HN 0.623 nan 8.300 nan 0.000 0.444 131 N N 1.155 119.821 118.700 -0.056 0.000 2.317 131 N HA 0.028 4.767 4.740 -0.001 0.000 0.199 131 N C -0.333 175.144 175.510 -0.055 0.000 1.145 131 N CA 0.226 53.276 53.050 -0.001 0.000 0.882 131 N CB 0.706 39.211 38.487 0.030 0.000 1.113 131 N HN 0.500 nan 8.380 nan 0.000 0.486 132 Q N -0.017 119.680 119.800 -0.171 0.000 2.285 132 Q HA 0.415 4.754 4.340 -0.001 0.000 0.269 132 Q C -1.884 173.973 176.000 -0.239 0.000 1.030 132 Q CA -0.337 55.412 55.803 -0.091 0.000 0.788 132 Q CB 1.186 29.924 28.738 -0.000 0.000 1.266 132 Q HN -0.089 nan 8.270 nan 0.000 0.438 133 F N 1.685 121.705 119.950 0.116 0.000 2.411 133 F HA 0.516 5.041 4.527 -0.002 0.000 0.352 133 F C 0.627 176.454 175.800 0.046 0.000 1.123 133 F CA -0.551 57.486 58.000 0.061 0.000 1.044 133 F CB 1.661 40.674 39.000 0.023 0.000 1.135 133 F HN 0.525 nan 8.300 nan 0.000 0.461 134 S N 2.468 118.270 115.700 0.170 0.000 2.693 134 S HA 0.297 4.766 4.470 -0.001 0.000 0.276 134 S C 1.247 175.903 174.600 0.094 0.000 1.192 134 S CA -0.812 57.455 58.200 0.111 0.000 0.994 134 S CB 1.528 64.773 63.200 0.075 0.000 1.012 134 S HN 0.784 nan 8.310 nan 0.000 0.550 135 K N 0.066 120.505 120.400 0.064 0.000 2.063 135 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 135 K C -0.026 176.592 176.600 0.031 0.000 1.048 135 K CA 1.890 58.203 56.287 0.043 0.000 0.928 135 K CB -0.289 32.230 32.500 0.032 0.000 0.713 135 K HN 0.755 nan 8.250 nan 0.000 0.442 136 D N 0.928 121.344 120.400 0.027 0.000 2.483 136 D HA 0.040 4.679 4.640 -0.001 0.000 0.281 136 D C -1.299 175.009 176.300 0.014 0.000 1.174 136 D CA -0.385 53.622 54.000 0.012 0.000 0.938 136 D CB 0.778 41.580 40.800 0.003 0.000 1.002 136 D HN -0.009 nan 8.370 nan 0.000 0.501 137 Q N 2.392 122.205 119.800 0.021 0.000 2.534 137 Q HA 0.151 4.490 4.340 -0.001 0.000 0.223 137 Q C 0.671 176.661 176.000 -0.016 0.000 1.239 137 Q CA 0.107 55.924 55.803 0.023 0.000 0.936 137 Q CB 0.480 29.242 28.738 0.040 0.000 1.457 137 Q HN 0.278 nan 8.270 nan 0.000 0.547 138 K N 1.378 121.751 120.400 -0.044 0.000 2.442 138 K HA -0.098 4.221 4.320 -0.001 0.000 0.198 138 K C 0.102 176.571 176.600 -0.219 0.000 1.042 138 K CA 1.135 57.349 56.287 -0.123 0.000 0.958 138 K CB 0.399 32.809 32.500 -0.150 0.000 0.766 138 K HN 0.598 nan 8.250 nan 0.000 0.474 139 D N -0.021 120.304 120.400 -0.126 0.000 2.340 139 D HA 0.031 4.671 4.640 -0.001 0.000 0.217 139 D C 0.196 176.439 176.300 -0.095 0.000 1.081 139 D CA 0.040 53.935 54.000 -0.175 0.000 0.842 139 D CB 0.045 40.837 40.800 -0.013 0.000 0.934 139 D HN 0.026 nan 8.370 nan 0.000 0.511 140 L N 0.490 121.696 121.223 -0.027 0.000 2.346 140 L HA 0.483 4.822 4.340 -0.001 0.000 0.274 140 L C -0.308 176.591 176.870 0.049 0.000 1.007 140 L CA -1.051 53.793 54.840 0.007 0.000 0.818 140 L CB 2.605 44.644 42.059 -0.034 0.000 1.284 140 L HN -0.191 nan 8.230 nan 0.000 0.424 141 I N 4.172 124.771 120.570 0.048 0.000 2.307 141 I HA 0.295 4.464 4.170 -0.001 0.000 0.289 141 I C -0.423 175.698 176.117 0.005 0.000 1.021 141 I CA -0.342 60.977 61.300 0.032 0.000 1.224 141 I CB 1.119 39.107 38.000 -0.021 0.000 1.376 141 I HN 0.326 nan 8.210 nan 0.000 0.470 142 L N 7.270 128.489 121.223 -0.005 0.000 2.292 142 L HA 0.442 4.781 4.340 -0.001 0.000 0.284 142 L C -0.188 176.666 176.870 -0.027 0.000 1.065 142 L CA -0.409 54.416 54.840 -0.025 0.000 0.806 142 L CB 0.954 42.992 42.059 -0.034 0.000 1.175 142 L HN 0.568 nan 8.230 nan 0.000 0.431 143 Q N 1.516 121.296 119.800 -0.033 0.000 2.413 143 Q HA 0.638 4.978 4.340 -0.001 0.000 0.276 143 Q C 0.408 176.379 176.000 -0.049 0.000 1.099 143 Q CA -0.292 55.488 55.803 -0.038 0.000 0.814 143 Q CB 2.523 31.239 28.738 -0.037 0.000 1.379 143 Q HN 0.807 nan 8.270 nan 0.000 0.436 144 G N 1.881 110.652 108.800 -0.049 0.000 2.550 144 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.277 144 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.277 144 G C -0.073 174.799 174.900 -0.046 0.000 1.190 144 G CA 0.315 45.384 45.100 -0.051 0.000 0.971 144 G HN 0.760 nan 8.290 nan 0.000 0.559 145 D N 1.931 122.301 120.400 -0.049 0.000 2.340 145 D HA 0.385 5.024 4.640 -0.001 0.000 0.220 145 D C 1.480 177.750 176.300 -0.049 0.000 1.039 145 D CA 0.911 54.884 54.000 -0.044 0.000 0.866 145 D CB -0.238 40.538 40.800 -0.040 0.000 0.913 145 D HN 0.871 nan 8.370 nan 0.000 0.523 146 A N 1.240 124.024 122.820 -0.060 0.000 2.520 146 A HA 0.384 4.703 4.320 -0.001 0.000 0.245 146 A C 0.829 178.372 177.584 -0.069 0.000 1.072 146 A CA 0.185 52.177 52.037 -0.076 0.000 0.761 146 A CB 0.058 19.003 19.000 -0.092 0.000 1.004 146 A HN 0.178 nan 8.150 nan 0.000 0.499 147 T N -0.689 113.819 114.554 -0.076 0.000 2.864 147 T HA 0.815 5.164 4.350 -0.001 0.000 0.299 147 T C -0.271 174.384 174.700 -0.076 0.000 1.166 147 T CA -0.048 62.017 62.100 -0.059 0.000 1.007 147 T CB 1.590 70.437 68.868 -0.035 0.000 1.219 147 T HN 1.326 nan 8.240 nan 0.000 0.506 148 T N -2.735 111.794 114.554 -0.041 0.000 2.907 148 T HA 0.807 5.156 4.350 -0.001 0.000 0.290 148 T C 0.994 175.714 174.700 0.034 0.000 1.066 148 T CA 0.026 62.119 62.100 -0.012 0.000 1.012 148 T CB 1.253 70.143 68.868 0.037 0.000 1.184 148 T HN 2.086 nan 8.240 nan 0.000 0.522 149 G N 0.483 109.329 108.800 0.077 0.000 2.424 149 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.207 149 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.207 149 G C 0.406 175.346 174.900 0.067 0.000 1.061 149 G CA -0.069 45.074 45.100 0.072 0.000 0.657 149 G HN 1.114 nan 8.290 nan 0.000 0.508 150 T N 2.990 117.574 114.554 0.051 0.000 2.891 150 T HA 0.413 4.762 4.350 -0.001 0.000 0.258 150 T C 0.541 175.280 174.700 0.066 0.000 0.942 150 T CA 1.155 63.283 62.100 0.048 0.000 1.200 150 T CB -0.190 68.698 68.868 0.033 0.000 0.922 150 T HN 0.540 nan 8.240 nan 0.000 0.585 151 D N 1.898 122.340 120.400 0.069 0.000 3.070 151 D HA -0.177 4.462 4.640 -0.001 0.000 0.210 151 D C 1.158 177.523 176.300 0.109 0.000 1.103 151 D CA 1.265 55.312 54.000 0.079 0.000 0.980 151 D CB -1.420 39.426 40.800 0.077 0.000 1.100 151 D HN 0.992 nan 8.370 nan 0.000 0.423 152 G N -0.129 108.746 108.800 0.125 0.000 2.143 152 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.248 152 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.248 152 G C 0.155 175.233 174.900 0.297 0.000 0.991 152 G CA 0.521 45.729 45.100 0.179 0.000 0.689 152 G HN 0.436 nan 8.290 nan 0.000 0.522 153 N N -0.735 118.104 118.700 0.231 0.000 2.485 153 N HA 0.671 5.410 4.740 -0.001 0.000 0.280 153 N C -0.503 175.013 175.510 0.011 0.000 1.205 153 N CA -0.646 52.541 53.050 0.230 0.000 0.959 153 N CB 1.681 40.250 38.487 0.136 0.000 1.206 153 N HN 0.283 nan 8.380 nan 0.000 0.545 154 L N 1.048 122.103 121.223 -0.281 0.000 2.280 154 L HA 0.342 4.681 4.340 -0.001 0.000 0.287 154 L C -0.575 176.154 176.870 -0.236 0.000 1.023 154 L CA -0.255 54.284 54.840 -0.501 0.000 0.819 154 L CB 0.662 42.057 42.059 -1.106 0.000 1.212 154 L HN 0.293 nan 8.230 nan 0.000 0.420 155 E N 6.072 126.182 120.200 -0.151 0.000 2.055 155 E HA 0.186 4.535 4.350 -0.001 0.000 0.274 155 E C 0.733 177.274 176.600 -0.100 0.000 0.949 155 E CA -0.183 56.167 56.400 -0.084 0.000 0.775 155 E CB 1.675 31.350 29.700 -0.043 0.000 1.097 155 E HN 0.770 nan 8.360 nan 0.000 0.404 156 L N 1.470 122.635 121.223 -0.097 0.000 2.027 156 L HA -0.093 4.246 4.340 -0.001 0.000 0.206 156 L C 1.451 178.279 176.870 -0.070 0.000 1.074 156 L CA 1.217 55.996 54.840 -0.101 0.000 0.745 156 L CB -0.233 41.762 42.059 -0.108 0.000 0.898 156 L HN 0.425 nan 8.230 nan 0.000 0.433 157 T N -2.654 111.873 114.554 -0.046 0.000 2.952 157 T HA 0.333 4.682 4.350 -0.001 0.000 0.286 157 T C 0.001 174.686 174.700 -0.025 0.000 1.024 157 T CA -0.881 61.198 62.100 -0.034 0.000 1.029 157 T CB 1.986 70.841 68.868 -0.022 0.000 1.094 157 T HN 0.020 nan 8.240 nan 0.000 0.515 158 R N 0.407 120.893 120.500 -0.023 0.000 2.623 158 R HA 0.435 4.774 4.340 -0.001 0.000 0.271 158 R C -1.287 175.009 176.300 -0.007 0.000 1.043 158 R CA -0.130 55.960 56.100 -0.017 0.000 1.083 158 R CB -0.006 30.283 30.300 -0.019 0.000 0.974 158 R HN 0.553 nan 8.270 nan 0.000 0.436 159 V N 4.293 124.205 119.914 -0.004 0.000 2.569 159 V HA 0.149 4.268 4.120 -0.001 0.000 0.301 159 V C -0.254 175.842 176.094 0.003 0.000 1.044 159 V CA -0.846 61.456 62.300 0.004 0.000 0.874 159 V CB 1.867 33.696 31.823 0.010 0.000 1.002 159 V HN 1.049 nan 8.190 nan 0.000 0.424 160 S N 2.904 118.606 115.700 0.004 0.000 2.576 160 S HA 0.073 4.542 4.470 -0.001 0.000 0.272 160 S C 1.618 176.223 174.600 0.007 0.000 1.352 160 S CA 0.182 58.384 58.200 0.004 0.000 1.021 160 S CB 1.058 64.260 63.200 0.003 0.000 0.887 160 S HN 1.258 nan 8.310 nan 0.000 0.542 161 S N 1.992 117.695 115.700 0.006 0.000 2.392 161 S HA -0.321 4.149 4.470 -0.001 0.000 0.232 161 S C 1.482 176.089 174.600 0.011 0.000 1.041 161 S CA 1.570 59.775 58.200 0.009 0.000 1.026 161 S CB -1.325 61.880 63.200 0.007 0.000 0.845 161 S HN 0.999 nan 8.310 nan 0.000 0.465 162 N N 1.556 120.262 118.700 0.010 0.000 2.453 162 N HA 0.219 4.958 4.740 -0.001 0.000 0.183 162 N C 1.332 176.851 175.510 0.015 0.000 1.041 162 N CA 1.127 54.184 53.050 0.012 0.000 0.900 162 N CB -0.668 37.825 38.487 0.010 0.000 0.961 162 N HN 0.716 nan 8.380 nan 0.000 0.443 163 G N -1.226 107.584 108.800 0.016 0.000 2.192 163 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.193 163 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.193 163 G C -0.115 174.798 174.900 0.022 0.000 0.999 163 G CA 0.075 45.188 45.100 0.021 0.000 0.659 163 G HN 0.799 nan 8.290 nan 0.000 0.503 164 S N 0.549 116.260 115.700 0.017 0.000 2.562 164 S HA 0.744 5.213 4.470 -0.001 0.000 0.275 164 S C -2.257 172.353 174.600 0.017 0.000 1.281 164 S CA -1.424 56.787 58.200 0.018 0.000 1.045 164 S CB 2.337 65.545 63.200 0.014 0.000 0.962 164 S HN 0.112 nan 8.310 nan 0.000 0.503 165 P HA 0.243 nan 4.420 nan 0.000 0.272 165 P C -0.686 176.621 177.300 0.011 0.000 1.223 165 P CA -0.336 62.776 63.100 0.020 0.000 0.784 165 P CB 0.397 32.116 31.700 0.031 0.000 0.923 166 Q N 0.530 120.332 119.800 0.003 0.000 2.301 166 Q HA 0.570 4.909 4.340 -0.001 0.000 0.267 166 Q C 0.410 176.403 176.000 -0.012 0.000 1.035 166 Q CA -0.606 55.193 55.803 -0.007 0.000 0.856 166 Q CB 1.947 30.678 28.738 -0.012 0.000 1.337 166 Q HN 0.532 nan 8.270 nan 0.000 0.450 167 G N -0.264 108.522 108.800 -0.023 0.000 2.522 167 G HA2 0.350 4.309 3.960 -0.001 0.000 0.304 167 G HA3 0.350 4.309 3.960 -0.001 0.000 0.304 167 G C -0.312 174.563 174.900 -0.042 0.000 1.210 167 G CA -0.467 44.610 45.100 -0.037 0.000 0.960 167 G HN 0.624 nan 8.290 nan 0.000 0.497 168 S N -1.677 113.992 115.700 -0.051 0.000 3.614 168 S HA -0.170 4.299 4.470 -0.001 0.000 0.360 168 S C 0.361 174.937 174.600 -0.040 0.000 1.023 168 S CA 1.005 59.176 58.200 -0.048 0.000 1.114 168 S CB -1.497 61.673 63.200 -0.049 0.000 0.907 168 S HN 1.049 nan 8.310 nan 0.000 0.470 169 S N -0.297 115.381 115.700 -0.037 0.000 2.532 169 S HA 0.824 5.293 4.470 -0.001 0.000 0.301 169 S C -0.650 173.925 174.600 -0.042 0.000 1.083 169 S CA -0.309 57.869 58.200 -0.036 0.000 1.025 169 S CB 2.084 65.266 63.200 -0.029 0.000 1.056 169 S HN 0.776 nan 8.310 nan 0.000 0.494 170 V N 3.269 123.153 119.914 -0.049 0.000 2.733 170 V HA 0.903 5.022 4.120 -0.001 0.000 0.306 170 V C -0.156 175.897 176.094 -0.069 0.000 1.084 170 V CA 0.336 62.598 62.300 -0.063 0.000 0.905 170 V CB 1.444 33.223 31.823 -0.072 0.000 1.010 170 V HN 1.111 nan 8.190 nan 0.000 0.424 171 G N 5.407 114.160 108.800 -0.079 0.000 2.690 171 G HA2 0.834 4.793 3.960 -0.001 0.000 0.293 171 G HA3 0.834 4.793 3.960 -0.001 0.000 0.293 171 G C -1.640 173.207 174.900 -0.089 0.000 1.399 171 G CA -0.883 44.169 45.100 -0.080 0.000 0.890 171 G HN 0.781 nan 8.290 nan 0.000 0.485 172 R N -0.959 119.497 120.500 -0.073 0.000 2.707 172 R HA 0.744 5.083 4.340 -0.001 0.000 0.272 172 R C -1.255 175.020 176.300 -0.042 0.000 1.011 172 R CA -0.840 55.238 56.100 -0.037 0.000 0.893 172 R CB 2.630 32.937 30.300 0.012 0.000 1.233 172 R HN 0.876 nan 8.270 nan 0.000 0.464 173 A N 2.461 125.248 122.820 -0.055 0.000 2.385 173 A HA 0.645 4.964 4.320 -0.001 0.000 0.290 173 A C -1.529 176.051 177.584 -0.006 0.000 1.094 173 A CA -0.555 51.449 52.037 -0.055 0.000 0.729 173 A CB 0.803 19.726 19.000 -0.127 0.000 1.194 173 A HN 0.362 nan 8.150 nan 0.000 0.442 174 L N 1.954 123.213 121.223 0.059 0.000 2.342 174 L HA 0.599 4.938 4.340 -0.001 0.000 0.271 174 L C -0.169 176.802 176.870 0.168 0.000 1.008 174 L CA -0.433 54.458 54.840 0.085 0.000 0.818 174 L CB 1.260 43.316 42.059 -0.004 0.000 1.296 174 L HN 0.679 nan 8.230 nan 0.000 0.427 175 F N 0.858 120.830 119.950 0.037 0.000 2.484 175 F HA 0.068 4.594 4.527 -0.001 0.000 0.360 175 F C 1.093 176.868 175.800 -0.043 0.000 1.101 175 F CA 0.008 57.927 58.000 -0.135 0.000 1.251 175 F CB 0.489 39.235 39.000 -0.423 0.000 1.132 175 F HN 0.499 nan 8.300 nan 0.000 0.570 176 Y N 4.361 124.131 120.300 -0.882 0.000 2.128 176 Y HA -0.025 4.523 4.550 -0.002 0.000 0.284 176 Y C 1.281 176.900 175.900 -0.468 0.000 1.154 176 Y CA 1.612 59.349 58.100 -0.606 0.000 1.149 176 Y CB -0.547 37.562 38.460 -0.586 0.000 0.976 176 Y HN 0.587 nan 8.280 nan 0.000 0.505 177 A N 0.968 123.516 122.820 -0.453 0.000 2.388 177 A HA 0.359 4.679 4.320 -0.001 0.000 0.257 177 A C -2.432 175.208 177.584 0.094 0.000 1.095 177 A CA -1.341 50.659 52.037 -0.063 0.000 0.791 177 A CB -0.386 18.695 19.000 0.134 0.000 1.029 177 A HN 0.197 nan 8.150 nan 0.000 0.489 178 P HA 0.310 nan 4.420 nan 0.000 0.271 178 P C -0.855 176.704 177.300 0.432 0.000 1.218 178 P CA -0.151 63.075 63.100 0.209 0.000 0.780 178 P CB 0.843 32.616 31.700 0.123 0.000 0.901 179 V N 2.442 122.586 119.914 0.382 0.000 2.459 179 V HA 0.185 4.305 4.120 -0.001 0.000 0.295 179 V C 0.118 176.252 176.094 0.066 0.000 1.029 179 V CA -0.462 62.018 62.300 0.300 0.000 0.874 179 V CB 1.049 32.996 31.823 0.206 0.000 0.985 179 V HN 0.578 nan 8.190 nan 0.000 0.438 180 H N 3.825 122.654 119.070 -0.400 0.000 3.008 180 H HA 0.245 4.800 4.556 -0.001 0.000 0.268 180 H C 0.881 175.955 175.328 -0.423 0.000 1.323 180 H CA -0.522 54.896 56.048 -1.050 0.000 1.401 180 H CB 0.815 29.820 29.762 -1.261 0.000 1.556 180 H HN 0.660 nan 8.280 nan 0.000 0.502 181 I N 5.941 126.439 120.570 -0.120 0.000 2.676 181 I HA -0.054 4.115 4.170 -0.001 0.000 0.259 181 I C -0.114 176.132 176.117 0.214 0.000 1.194 181 I CA 0.566 61.925 61.300 0.099 0.000 1.473 181 I CB 0.006 38.114 38.000 0.181 0.000 1.096 181 I HN 0.569 nan 8.210 nan 0.000 0.443 182 W N -0.558 120.699 121.300 -0.073 0.000 3.057 182 W HA 0.511 5.171 4.660 -0.000 0.000 0.328 182 W C -1.398 175.024 176.519 -0.161 0.000 1.232 182 W CA -0.850 56.446 57.345 -0.083 0.000 1.187 182 W CB 0.409 29.887 29.460 0.031 0.000 1.417 182 W HN -0.125 nan 8.180 nan 0.000 0.569 183 E N 0.682 121.027 120.200 0.240 0.000 2.352 183 E HA 0.282 4.631 4.350 -0.001 0.000 0.280 183 E C 0.793 177.596 176.600 0.339 0.000 0.930 183 E CA 0.128 56.592 56.400 0.108 0.000 0.765 183 E CB 2.422 32.022 29.700 -0.166 0.000 1.219 183 E HN 0.461 nan 8.360 nan 0.000 0.434 184 S N 1.954 117.867 115.700 0.355 0.000 2.372 184 S HA -0.180 4.289 4.470 -0.001 0.000 0.227 184 S C 1.165 175.862 174.600 0.162 0.000 1.044 184 S CA 1.623 59.999 58.200 0.293 0.000 1.050 184 S CB -0.287 63.054 63.200 0.234 0.000 0.901 184 S HN 0.308 nan 8.310 nan 0.000 0.447 185 S N 2.060 117.829 115.700 0.116 0.000 2.699 185 S HA 0.682 5.151 4.470 -0.001 0.000 0.251 185 S C 0.111 174.740 174.600 0.048 0.000 1.179 185 S CA -0.077 58.166 58.200 0.072 0.000 1.200 185 S CB -0.144 63.093 63.200 0.061 0.000 0.848 185 S HN 0.763 nan 8.310 nan 0.000 0.472 186 A N 0.576 123.430 122.820 0.056 0.000 2.292 186 A HA 0.605 4.924 4.320 -0.001 0.000 0.319 186 A C 1.042 178.637 177.584 0.018 0.000 1.206 186 A CA -0.594 51.460 52.037 0.027 0.000 0.835 186 A CB 0.645 19.667 19.000 0.036 0.000 1.164 186 A HN 0.253 nan 8.150 nan 0.000 0.505 187 V N 2.373 122.286 119.914 -0.002 0.000 2.407 187 V HA 0.011 4.130 4.120 -0.001 0.000 0.245 187 V C 0.467 176.547 176.094 -0.022 0.000 1.041 187 V CA 1.346 63.639 62.300 -0.012 0.000 1.040 187 V CB -0.276 31.535 31.823 -0.020 0.000 0.671 187 V HN 0.611 nan 8.190 nan 0.000 0.455 188 V N -0.883 119.016 119.914 -0.026 0.000 2.891 188 V HA 0.832 4.952 4.120 -0.001 0.000 0.304 188 V C -0.775 175.308 176.094 -0.018 0.000 1.171 188 V CA -0.245 62.033 62.300 -0.036 0.000 0.943 188 V CB 1.669 33.457 31.823 -0.059 0.000 1.037 188 V HN 0.276 nan 8.190 nan 0.000 0.427 189 A N 3.057 125.881 122.820 0.006 0.000 2.449 189 A HA 1.053 5.372 4.320 -0.001 0.000 0.302 189 A C -0.428 177.197 177.584 0.069 0.000 1.048 189 A CA -0.102 51.971 52.037 0.061 0.000 0.708 189 A CB 2.106 21.194 19.000 0.146 0.000 1.274 189 A HN 1.616 nan 8.150 nan 0.000 0.410 190 S N 0.168 115.923 115.700 0.091 0.000 2.567 190 S HA 0.859 5.328 4.470 -0.001 0.000 0.270 190 S C -0.870 173.802 174.600 0.120 0.000 1.152 190 S CA -0.617 57.614 58.200 0.051 0.000 0.835 190 S CB 1.053 64.201 63.200 -0.086 0.000 1.115 190 S HN 1.951 nan 8.310 nan 0.000 0.459 191 F N -0.860 119.115 119.950 0.042 0.000 2.643 191 F HA 0.920 5.447 4.527 -0.001 0.000 0.314 191 F C -0.904 174.800 175.800 -0.160 0.000 1.096 191 F CA -0.835 57.074 58.000 -0.153 0.000 0.953 191 F CB 1.468 40.415 39.000 -0.089 0.000 1.345 191 F HN 0.908 nan 8.300 nan 0.000 0.468 192 E N 1.200 121.375 120.200 -0.042 0.000 2.321 192 E HA 0.724 5.073 4.350 -0.001 0.000 0.278 192 E C -2.022 174.542 176.600 -0.060 0.000 0.902 192 E CA -1.040 55.333 56.400 -0.045 0.000 0.758 192 E CB 2.267 31.894 29.700 -0.121 0.000 1.213 192 E HN 1.178 nan 8.360 nan 0.000 0.426 193 A N 2.497 125.358 122.820 0.067 0.000 2.475 193 A HA 0.820 5.139 4.320 -0.001 0.000 0.301 193 A C -1.049 176.612 177.584 0.128 0.000 1.059 193 A CA -0.486 51.603 52.037 0.088 0.000 0.710 193 A CB 2.273 21.167 19.000 -0.176 0.000 1.288 193 A HN 0.450 nan 8.150 nan 0.000 0.408 194 T N 1.500 116.210 114.554 0.260 0.000 2.956 194 T HA 0.720 5.069 4.350 -0.001 0.000 0.312 194 T C -1.272 173.689 174.700 0.435 0.000 1.151 194 T CA -0.214 61.990 62.100 0.173 0.000 1.024 194 T CB 1.000 69.942 68.868 0.123 0.000 1.140 194 T HN 1.281 nan 8.240 nan 0.000 0.473 195 F N -0.808 119.214 119.950 0.119 0.000 2.650 195 F HA 0.729 5.255 4.527 -0.001 0.000 0.310 195 F C -0.435 175.444 175.800 0.132 0.000 1.112 195 F CA -1.140 56.991 58.000 0.218 0.000 0.986 195 F CB 0.799 39.927 39.000 0.213 0.000 1.285 195 F HN 0.535 nan 8.300 nan 0.000 0.440 196 T N 0.892 115.597 114.554 0.251 0.000 2.824 196 T HA 0.824 5.173 4.350 -0.001 0.000 0.280 196 T C -0.914 173.899 174.700 0.188 0.000 0.995 196 T CA -0.520 61.581 62.100 0.002 0.000 1.009 196 T CB 1.530 70.384 68.868 -0.023 0.000 0.955 196 T HN 0.911 nan 8.240 nan 0.000 0.452 197 F N 1.028 121.076 119.950 0.164 0.000 2.620 197 F HA 0.869 5.395 4.527 -0.002 0.000 0.320 197 F C -1.668 174.245 175.800 0.189 0.000 1.069 197 F CA -2.126 56.001 58.000 0.211 0.000 0.953 197 F CB 1.422 40.586 39.000 0.273 0.000 1.322 197 F HN 0.577 nan 8.300 nan 0.000 0.479 198 L N 3.231 124.677 121.223 0.372 0.000 2.415 198 L HA 0.582 4.921 4.340 -0.001 0.000 0.268 198 L C -1.517 175.559 176.870 0.343 0.000 0.984 198 L CA -0.626 54.388 54.840 0.291 0.000 0.853 198 L CB 1.072 43.232 42.059 0.169 0.000 1.215 198 L HN 0.680 nan 8.230 nan 0.000 0.419 199 I N 4.802 125.626 120.570 0.424 0.000 2.307 199 I HA 0.375 4.544 4.170 -0.001 0.000 0.289 199 I C -0.114 176.124 176.117 0.201 0.000 1.021 199 I CA -0.423 61.061 61.300 0.307 0.000 1.224 199 I CB 1.084 39.294 38.000 0.349 0.000 1.376 199 I HN 0.527 nan 8.210 nan 0.000 0.470 200 K N 4.809 125.293 120.400 0.140 0.000 2.358 200 K HA 0.452 4.771 4.320 -0.001 0.000 0.260 200 K C -0.953 175.692 176.600 0.074 0.000 0.956 200 K CA -0.334 56.008 56.287 0.093 0.000 0.834 200 K CB 1.678 34.225 32.500 0.079 0.000 1.102 200 K HN 0.504 nan 8.250 nan 0.000 0.431 201 S N 5.134 120.868 115.700 0.057 0.000 2.640 201 S HA 0.391 4.860 4.470 -0.001 0.000 0.320 201 S C -2.104 172.514 174.600 0.031 0.000 1.097 201 S CA -1.749 56.480 58.200 0.049 0.000 1.092 201 S CB 1.242 64.474 63.200 0.053 0.000 0.988 201 S HN 0.514 nan 8.310 nan 0.000 0.470 202 P HA 0.001 nan 4.420 nan 0.000 0.214 202 P C 0.388 177.694 177.300 0.010 0.000 1.162 202 P CA 0.626 63.737 63.100 0.019 0.000 0.871 202 P CB -0.077 31.636 31.700 0.021 0.000 0.783 203 D N -0.384 120.027 120.400 0.018 0.000 2.228 203 D HA -0.024 4.615 4.640 -0.001 0.000 0.259 203 D C 1.159 177.434 176.300 -0.041 0.000 1.249 203 D CA 0.035 54.041 54.000 0.010 0.000 0.997 203 D CB -0.464 40.371 40.800 0.057 0.000 1.151 203 D HN -0.069 nan 8.370 nan 0.000 0.536 204 S N -0.402 115.237 115.700 -0.101 0.000 2.516 204 S HA -0.136 4.334 4.470 -0.001 0.000 0.227 204 S C 0.860 175.237 174.600 -0.370 0.000 1.221 204 S CA 0.866 58.849 58.200 -0.362 0.000 1.780 204 S CB -0.818 61.969 63.200 -0.688 0.000 0.988 204 S HN 0.521 nan 8.310 nan 0.000 0.380 205 H N 1.483 120.345 119.070 -0.347 0.000 2.525 205 H HA 0.515 5.070 4.556 -0.001 0.000 0.340 205 H C -2.698 172.572 175.328 -0.096 0.000 1.168 205 H CA -2.380 53.528 56.048 -0.234 0.000 1.247 205 H CB -0.304 29.284 29.762 -0.290 0.000 1.568 205 H HN 0.212 nan 8.280 nan 0.000 0.536 206 P HA 0.498 nan 4.420 nan 0.000 0.281 206 P C -1.087 176.331 177.300 0.197 0.000 1.249 206 P CA -0.347 62.831 63.100 0.130 0.000 0.810 206 P CB 1.191 32.951 31.700 0.099 0.000 1.008 207 A N 1.238 124.153 122.820 0.158 0.000 2.590 207 A HA 0.360 4.679 4.320 -0.001 0.000 0.294 207 A C -0.393 177.245 177.584 0.090 0.000 1.046 207 A CA -0.397 51.728 52.037 0.147 0.000 0.684 207 A CB 0.574 19.590 19.000 0.027 0.000 1.279 207 A HN 0.447 nan 8.150 nan 0.000 0.415 208 D N -0.049 120.397 120.400 0.078 0.000 2.423 208 D HA 0.410 5.049 4.640 -0.001 0.000 0.208 208 D C 0.790 177.168 176.300 0.129 0.000 1.068 208 D CA 1.660 55.730 54.000 0.116 0.000 0.860 208 D CB 1.241 42.085 40.800 0.073 0.000 0.992 208 D HN 1.431 nan 8.370 nan 0.000 0.504 209 G N 0.529 109.386 108.800 0.094 0.000 2.351 209 G HA2 0.110 4.070 3.960 -0.001 0.000 0.353 209 G HA3 0.110 4.070 3.960 -0.001 0.000 0.353 209 G C -1.545 173.363 174.900 0.014 0.000 1.358 209 G CA -0.908 44.239 45.100 0.078 0.000 0.995 209 G HN 0.026 nan 8.290 nan 0.000 0.611 210 I N 0.260 120.812 120.570 -0.029 0.000 2.740 210 I HA 0.790 4.960 4.170 -0.001 0.000 0.303 210 I C 0.386 176.462 176.117 -0.069 0.000 1.044 210 I CA -0.948 60.308 61.300 -0.073 0.000 1.064 210 I CB 2.184 40.121 38.000 -0.105 0.000 1.249 210 I HN 1.169 nan 8.210 nan 0.000 0.433 211 A N 3.916 126.693 122.820 -0.072 0.000 2.520 211 A HA 0.678 4.997 4.320 -0.001 0.000 0.298 211 A C -1.612 175.982 177.584 0.017 0.000 1.051 211 A CA -0.396 51.643 52.037 0.002 0.000 0.690 211 A CB 1.457 20.459 19.000 0.004 0.000 1.281 211 A HN 0.540 nan 8.150 nan 0.000 0.402 212 F N 3.201 123.138 119.950 -0.022 0.000 2.408 212 F HA 0.765 5.291 4.527 -0.001 0.000 0.344 212 F C -0.818 175.056 175.800 0.124 0.000 1.112 212 F CA -1.385 56.579 58.000 -0.060 0.000 1.096 212 F CB 0.686 39.744 39.000 0.097 0.000 1.129 212 F HN 0.582 nan 8.300 nan 0.000 0.486 213 F N 5.130 124.500 119.950 -0.967 0.000 2.629 213 F HA 0.826 5.352 4.527 -0.002 0.000 0.316 213 F C -1.903 173.437 175.800 -0.766 0.000 1.081 213 F CA -1.820 55.757 58.000 -0.704 0.000 0.954 213 F CB 1.066 39.830 39.000 -0.393 0.000 1.337 213 F HN 0.270 nan 8.300 nan 0.000 0.474 214 I N 2.094 122.479 120.570 -0.308 0.000 2.545 214 I HA 0.694 4.863 4.170 -0.001 0.000 0.292 214 I C -0.619 175.514 176.117 0.028 0.000 1.040 214 I CA -0.525 60.620 61.300 -0.258 0.000 1.068 214 I CB 2.277 40.166 38.000 -0.184 0.000 1.251 214 I HN 0.941 nan 8.210 nan 0.000 0.424 215 S N 3.500 119.224 115.700 0.039 0.000 2.688 215 S HA 0.471 4.940 4.470 -0.001 0.000 0.275 215 S C -1.172 173.469 174.600 0.068 0.000 1.175 215 S CA -1.166 57.097 58.200 0.105 0.000 0.818 215 S CB 1.382 64.703 63.200 0.202 0.000 1.157 215 S HN 0.651 nan 8.310 nan 0.000 0.482 216 N N 0.418 119.157 118.700 0.066 0.000 2.453 216 N HA 0.124 4.863 4.740 -0.001 0.000 0.253 216 N C 1.183 176.714 175.510 0.035 0.000 1.252 216 N CA -0.414 52.669 53.050 0.056 0.000 0.917 216 N CB 0.303 38.818 38.487 0.046 0.000 1.117 216 N HN 0.695 nan 8.380 nan 0.000 0.442 217 I N 0.010 120.595 120.570 0.026 0.000 2.185 217 I HA -0.315 3.854 4.170 -0.001 0.000 0.246 217 I C 1.308 177.401 176.117 -0.040 0.000 1.088 217 I CA 1.744 63.038 61.300 -0.011 0.000 1.347 217 I CB -0.384 37.598 38.000 -0.029 0.000 1.041 217 I HN 0.650 nan 8.210 nan 0.000 0.415 218 D N 0.216 120.597 120.400 -0.033 0.000 2.434 218 D HA -0.002 4.637 4.640 -0.001 0.000 0.232 218 D C 0.616 176.897 176.300 -0.031 0.000 1.166 218 D CA -0.026 53.948 54.000 -0.044 0.000 0.830 218 D CB -0.033 40.740 40.800 -0.044 0.000 0.960 218 D HN 0.055 nan 8.370 nan 0.000 0.497 219 S N 0.421 116.112 115.700 -0.014 0.000 2.562 219 S HA 0.341 4.810 4.470 -0.001 0.000 0.281 219 S C 0.110 174.691 174.600 -0.030 0.000 1.333 219 S CA -0.300 57.891 58.200 -0.015 0.000 1.052 219 S CB 0.503 63.716 63.200 0.022 0.000 0.884 219 S HN 0.465 nan 8.310 nan 0.000 0.506 220 S N 3.937 119.601 115.700 -0.060 0.000 2.651 220 S HA 0.567 5.036 4.470 -0.001 0.000 0.279 220 S C -0.535 173.999 174.600 -0.110 0.000 1.148 220 S CA -1.060 57.097 58.200 -0.070 0.000 0.837 220 S CB 0.435 63.600 63.200 -0.057 0.000 1.138 220 S HN 0.694 nan 8.310 nan 0.000 0.478 221 I N 2.119 122.622 120.570 -0.112 0.000 2.668 221 I HA 0.185 4.355 4.170 -0.001 0.000 0.285 221 I C -2.192 173.859 176.117 -0.110 0.000 1.168 221 I CA -1.294 59.924 61.300 -0.137 0.000 1.424 221 I CB -0.105 37.826 38.000 -0.115 0.000 1.377 221 I HN 0.453 nan 8.210 nan 0.000 0.560 222 P HA 0.108 nan 4.420 nan 0.000 0.275 222 P C -0.609 176.653 177.300 -0.064 0.000 1.227 222 P CA -0.237 62.814 63.100 -0.082 0.000 0.781 222 P CB 0.618 32.269 31.700 -0.083 0.000 0.906 223 S N 1.799 117.472 115.700 -0.045 0.000 2.549 223 S HA 0.320 4.789 4.470 -0.001 0.000 0.286 223 S C 1.500 176.081 174.600 -0.031 0.000 1.314 223 S CA 0.899 59.076 58.200 -0.037 0.000 1.062 223 S CB -0.349 62.834 63.200 -0.029 0.000 0.865 223 S HN 0.919 nan 8.310 nan 0.000 0.498 224 G N 2.166 110.947 108.800 -0.032 0.000 2.168 224 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.257 224 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.257 224 G C 0.537 175.422 174.900 -0.025 0.000 0.997 224 G CA 0.451 45.535 45.100 -0.027 0.000 0.708 224 G HN 1.120 nan 8.290 nan 0.000 0.520 225 S N -0.065 115.613 115.700 -0.038 0.000 2.840 225 S HA 0.402 4.872 4.470 -0.001 0.000 0.235 225 S C 1.142 175.717 174.600 -0.042 0.000 0.968 225 S CA 0.740 58.917 58.200 -0.038 0.000 1.026 225 S CB -0.222 62.934 63.200 -0.074 0.000 0.788 225 S HN 1.275 nan 8.310 nan 0.000 0.487 226 T N -1.849 112.683 114.554 -0.036 0.000 2.729 226 T HA 0.658 5.007 4.350 -0.001 0.000 0.298 226 T C 1.306 175.993 174.700 -0.021 0.000 1.013 226 T CA -0.086 61.993 62.100 -0.036 0.000 0.957 226 T CB 0.037 68.882 68.868 -0.039 0.000 1.130 226 T HN 1.121 nan 8.240 nan 0.000 0.526 227 G N 1.777 110.564 108.800 -0.023 0.000 2.596 227 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.295 227 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.295 227 G C 0.863 175.781 174.900 0.031 0.000 1.240 227 G CA 1.103 46.196 45.100 -0.012 0.000 0.985 227 G HN 1.244 nan 8.290 nan 0.000 0.555 228 R N 0.420 120.957 120.500 0.062 0.000 2.211 228 R HA 0.069 4.408 4.340 -0.001 0.000 0.240 228 R C 2.423 178.786 176.300 0.105 0.000 1.144 228 R CA 2.164 58.330 56.100 0.110 0.000 0.992 228 R CB -0.518 29.854 30.300 0.120 0.000 0.869 228 R HN 0.493 nan 8.270 nan 0.000 0.462 229 L N 1.119 122.391 121.223 0.082 0.000 2.599 229 L HA 0.160 4.499 4.340 -0.001 0.000 0.230 229 L C 0.605 177.516 176.870 0.067 0.000 1.141 229 L CA 0.077 54.987 54.840 0.117 0.000 0.877 229 L CB -0.319 41.792 42.059 0.087 0.000 1.009 229 L HN 0.222 nan 8.230 nan 0.000 0.447 230 L N 0.517 121.752 121.223 0.020 0.000 3.976 230 L HA -0.310 4.029 4.340 -0.001 0.000 0.418 230 L C 1.234 178.011 176.870 -0.155 0.000 1.177 230 L CA 0.420 55.232 54.840 -0.046 0.000 0.968 230 L CB -2.457 39.592 42.059 -0.018 0.000 1.933 230 L HN 0.559 nan 8.230 nan 0.000 0.976 231 G N -1.140 107.566 108.800 -0.156 0.000 2.187 231 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.261 231 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.261 231 G C 0.676 175.336 174.900 -0.400 0.000 1.000 231 G CA 0.695 45.658 45.100 -0.229 0.000 0.718 231 G HN 0.475 nan 8.290 nan 0.000 0.519 232 L N -2.463 118.465 121.223 -0.492 0.000 2.547 232 L HA 0.471 4.810 4.340 -0.001 0.000 0.218 232 L C 0.656 176.954 176.870 -0.952 0.000 1.048 232 L CA 0.100 54.400 54.840 -0.899 0.000 0.859 232 L CB 0.199 41.496 42.059 -1.270 0.000 1.128 232 L HN 0.114 nan 8.230 nan 0.000 0.483 233 F N 0.258 120.129 119.950 -0.132 0.000 2.522 233 F HA 0.393 4.919 4.527 -0.001 0.000 0.324 233 F C -1.515 174.243 175.800 -0.070 0.000 1.077 233 F CA -2.292 55.655 58.000 -0.089 0.000 0.944 233 F CB 0.510 39.471 39.000 -0.065 0.000 1.175 233 F HN -0.289 nan 8.300 nan 0.000 0.468 234 P HA -0.050 nan 4.420 nan 0.000 0.220 234 P C -0.566 176.768 177.300 0.057 0.000 1.152 234 P CA 1.282 64.415 63.100 0.055 0.000 0.812 234 P CB 0.302 32.026 31.700 0.040 0.000 0.792 235 D N -2.111 118.336 120.400 0.079 0.000 2.752 235 D HA 0.441 5.080 4.640 -0.001 0.000 0.313 235 D C -0.462 175.851 176.300 0.022 0.000 1.225 235 D CA -0.961 53.063 54.000 0.040 0.000 0.976 235 D CB 0.031 40.841 40.800 0.017 0.000 1.443 235 D HN -0.138 nan 8.370 nan 0.000 0.515 236 A N -0.261 122.554 122.820 -0.007 0.000 2.532 236 A HA 0.244 4.564 4.320 -0.001 0.000 0.273 236 A C 0.075 177.614 177.584 -0.075 0.000 1.342 236 A CA -0.481 51.531 52.037 -0.042 0.000 0.929 236 A CB -1.417 17.573 19.000 -0.017 0.000 1.051 236 A HN 0.460 nan 8.150 nan 0.000 0.521 237 N N 0.000 118.655 118.700 -0.075 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 237 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667