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 1con_1_A 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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 D N 1.872 122.266 120.400 -0.010 0.000 2.362 2 D HA 0.487 5.127 4.640 0.001 0.000 0.242 2 D C -0.482 175.824 176.300 0.010 0.000 1.132 2 D CA 0.763 54.755 54.000 -0.015 0.000 0.907 2 D CB 0.899 41.662 40.800 -0.061 0.000 1.195 2 D HN 0.249 nan 8.370 nan 0.000 0.429 3 T N 2.212 116.778 114.554 0.021 0.000 2.758 3 T HA 0.449 4.800 4.350 0.001 0.000 0.285 3 T C 0.044 174.770 174.700 0.044 0.000 0.981 3 T CA -0.602 61.526 62.100 0.046 0.000 0.965 3 T CB 0.596 69.492 68.868 0.046 0.000 0.927 3 T HN 0.114 nan 8.240 nan 0.000 0.448 4 I N 3.545 124.157 120.570 0.070 0.000 2.498 4 I HA 0.505 4.675 4.170 0.001 0.000 0.290 4 I C -0.526 175.674 176.117 0.139 0.000 1.032 4 I CA -0.957 60.371 61.300 0.047 0.000 1.073 4 I CB 2.037 39.931 38.000 -0.177 0.000 1.251 4 I HN 0.311 nan 8.210 nan 0.000 0.426 5 V N 4.893 124.879 119.914 0.119 0.000 2.483 5 V HA 0.855 4.976 4.120 0.001 0.000 0.297 5 V C -0.087 176.095 176.094 0.147 0.000 1.027 5 V CA -0.382 62.006 62.300 0.147 0.000 0.855 5 V CB 1.806 33.700 31.823 0.118 0.000 0.995 5 V HN 0.934 nan 8.190 nan 0.000 0.424 6 A N 4.305 127.241 122.820 0.194 0.000 2.556 6 A HA 0.916 5.236 4.320 0.001 0.000 0.294 6 A C -1.478 176.241 177.584 0.226 0.000 1.091 6 A CA -0.593 51.558 52.037 0.190 0.000 0.704 6 A CB 2.278 21.369 19.000 0.151 0.000 1.300 6 A HN 0.601 nan 8.150 nan 0.000 0.406 7 V N 2.344 122.416 119.914 0.264 0.000 2.350 7 V HA 0.382 4.502 4.120 0.001 0.000 0.285 7 V C -0.161 176.029 176.094 0.160 0.000 1.014 7 V CA -0.335 62.105 62.300 0.235 0.000 0.831 7 V CB 1.099 33.109 31.823 0.312 0.000 1.000 7 V HN 0.992 nan 8.190 nan 0.000 0.433 8 E N 5.365 125.618 120.200 0.087 0.000 2.214 8 E HA 0.672 5.023 4.350 0.001 0.000 0.274 8 E C -1.367 175.168 176.600 -0.107 0.000 0.977 8 E CA -0.959 55.452 56.400 0.018 0.000 0.827 8 E CB 1.928 31.656 29.700 0.047 0.000 1.130 8 E HN 0.353 nan 8.360 nan 0.000 0.394 9 L N 2.966 124.079 121.223 -0.183 0.000 2.387 9 L HA 0.239 4.579 4.340 0.001 0.000 0.259 9 L C -0.788 176.046 176.870 -0.060 0.000 1.050 9 L CA -0.338 54.252 54.840 -0.416 0.000 0.922 9 L CB 0.924 42.566 42.059 -0.695 0.000 1.280 9 L HN 0.612 nan 8.230 nan 0.000 0.449 10 D N 0.730 121.085 120.400 -0.075 0.000 2.347 10 D HA 0.145 4.785 4.640 0.001 0.000 0.235 10 D C 1.216 177.566 176.300 0.083 0.000 1.149 10 D CA 0.054 54.005 54.000 -0.082 0.000 0.850 10 D CB 1.428 41.978 40.800 -0.416 0.000 1.061 10 D HN 0.584 nan 8.370 nan 0.000 0.487 11 T N 1.196 115.868 114.554 0.197 0.000 3.054 11 T HA -0.013 4.337 4.350 0.001 0.000 0.259 11 T C 0.722 175.507 174.700 0.141 0.000 1.092 11 T CA 0.312 62.514 62.100 0.170 0.000 1.121 11 T CB -0.092 68.877 68.868 0.168 0.000 0.912 11 T HN 0.348 nan 8.240 nan 0.000 0.489 12 Y N 3.829 124.151 120.300 0.036 0.000 2.328 12 Y HA 0.432 4.983 4.550 0.001 0.000 0.333 12 Y C -2.714 173.214 175.900 0.046 0.000 0.958 12 Y CA -3.124 54.980 58.100 0.007 0.000 1.167 12 Y CB 1.899 40.340 38.460 -0.032 0.000 1.151 12 Y HN -0.042 nan 8.280 nan 0.000 0.470 13 P HA 0.087 nan 4.420 nan 0.000 0.269 13 P C -1.330 175.926 177.300 -0.073 0.000 1.263 13 P CA 0.124 63.146 63.100 -0.131 0.000 0.813 13 P CB 0.232 31.795 31.700 -0.229 0.000 0.868 14 N N 1.782 120.536 118.700 0.089 0.000 3.091 14 N HA 0.072 4.813 4.740 0.001 0.000 0.255 14 N C 1.483 176.998 175.510 0.007 0.000 1.204 14 N CA -0.269 52.845 53.050 0.105 0.000 0.990 14 N CB 0.337 38.907 38.487 0.138 0.000 1.260 14 N HN 0.333 nan 8.380 nan 0.000 0.502 15 T N -2.371 112.158 114.554 -0.042 0.000 2.897 15 T HA -0.234 4.117 4.350 0.001 0.000 0.271 15 T C 1.379 176.049 174.700 -0.051 0.000 1.084 15 T CA 1.220 63.274 62.100 -0.076 0.000 1.123 15 T CB -0.118 68.695 68.868 -0.090 0.000 0.865 15 T HN 0.439 nan 8.240 nan 0.000 0.496 16 D N 2.537 122.924 120.400 -0.022 0.000 2.269 16 D HA -0.079 4.561 4.640 0.001 0.000 0.208 16 D C 1.694 177.981 176.300 -0.023 0.000 0.963 16 D CA 0.601 54.590 54.000 -0.018 0.000 0.864 16 D CB -0.473 40.326 40.800 -0.002 0.000 0.936 16 D HN 0.767 nan 8.370 nan 0.000 0.505 17 I N -4.658 115.899 120.570 -0.022 0.000 3.889 17 I HA 0.582 4.752 4.170 0.001 0.000 0.332 17 I C 1.150 177.236 176.117 -0.052 0.000 1.493 17 I CA -0.142 61.139 61.300 -0.032 0.000 1.158 17 I CB 0.570 38.559 38.000 -0.019 0.000 1.117 17 I HN 0.028 nan 8.210 nan 0.000 0.411 18 G N 0.706 109.467 108.800 -0.065 0.000 2.175 18 G HA2 -0.235 3.726 3.960 0.001 0.000 0.244 18 G HA3 -0.235 3.726 3.960 0.001 0.000 0.244 18 G C -0.273 174.542 174.900 -0.141 0.000 0.982 18 G CA 0.036 45.080 45.100 -0.093 0.000 0.641 18 G HN 0.485 nan 8.290 nan 0.000 0.527 19 D N 2.187 122.504 120.400 -0.139 0.000 2.414 19 D HA 0.407 5.047 4.640 0.001 0.000 0.242 19 D C -1.251 174.813 176.300 -0.393 0.000 1.129 19 D CA -0.827 53.010 54.000 -0.273 0.000 0.885 19 D CB 1.069 41.813 40.800 -0.094 0.000 1.198 19 D HN 0.249 nan 8.370 nan 0.000 0.437 20 P HA 0.017 nan 4.420 nan 0.000 0.271 20 P C -0.053 176.828 177.300 -0.700 0.000 1.244 20 P CA -0.303 62.354 63.100 -0.738 0.000 0.793 20 P CB 0.536 31.594 31.700 -1.071 0.000 0.984 21 S N -0.257 115.083 115.700 -0.601 0.000 2.881 21 S HA 0.070 4.541 4.470 0.001 0.000 0.228 21 S C 0.064 174.581 174.600 -0.138 0.000 0.965 21 S CA 0.270 58.299 58.200 -0.285 0.000 0.998 21 S CB -1.414 61.729 63.200 -0.095 0.000 0.795 21 S HN 0.481 nan 8.310 nan 0.000 0.518 22 Y N -2.817 117.485 120.300 0.004 0.000 2.625 22 Y HA 0.636 5.186 4.550 0.001 0.000 0.338 22 Y C -3.457 172.554 175.900 0.185 0.000 1.123 22 Y CA -3.793 54.334 58.100 0.045 0.000 1.046 22 Y CB -0.319 38.170 38.460 0.048 0.000 1.299 22 Y HN -0.250 nan 8.280 nan 0.000 0.464 23 P HA 0.068 nan 4.420 nan 0.000 0.263 23 P C -0.823 176.841 177.300 0.607 0.000 1.175 23 P CA 1.007 64.294 63.100 0.312 0.000 0.761 23 P CB 0.125 31.840 31.700 0.026 0.000 0.794 24 H N 1.459 120.828 119.070 0.499 0.000 3.017 24 H HA 0.567 5.123 4.556 0.001 0.000 0.346 24 H C -0.742 174.771 175.328 0.307 0.000 1.286 24 H CA -1.196 55.120 56.048 0.446 0.000 1.120 24 H CB 0.785 30.718 29.762 0.284 0.000 1.860 24 H HN 0.285 nan 8.280 nan 0.000 0.542 25 I N -0.530 120.167 120.570 0.210 0.000 2.493 25 I HA 0.873 5.043 4.170 0.001 0.000 0.298 25 I C -0.109 176.080 176.117 0.121 0.000 0.998 25 I CA -0.827 60.459 61.300 -0.023 0.000 1.137 25 I CB 2.084 39.987 38.000 -0.162 0.000 1.310 25 I HN 0.767 nan 8.210 nan 0.000 0.445 26 G N 5.109 113.964 108.800 0.091 0.000 2.690 26 G HA2 0.706 4.667 3.960 0.001 0.000 0.291 26 G HA3 0.706 4.667 3.960 0.001 0.000 0.291 26 G C -1.513 173.436 174.900 0.082 0.000 1.403 26 G CA -0.831 44.337 45.100 0.115 0.000 0.864 26 G HN 0.624 nan 8.290 nan 0.000 0.480 27 I N 1.336 121.933 120.570 0.044 0.000 2.382 27 I HA 0.272 4.443 4.170 0.001 0.000 0.286 27 I C -1.150 174.960 176.117 -0.012 0.000 1.002 27 I CA -0.745 60.587 61.300 0.054 0.000 1.135 27 I CB 1.944 39.983 38.000 0.064 0.000 1.288 27 I HN 0.194 nan 8.210 nan 0.000 0.448 28 D N 7.889 128.332 120.400 0.071 0.000 2.303 28 D HA 0.406 5.046 4.640 0.001 0.000 0.236 28 D C -0.340 176.031 176.300 0.118 0.000 1.068 28 D CA -0.173 53.866 54.000 0.064 0.000 0.830 28 D CB 2.118 43.029 40.800 0.184 0.000 1.109 28 D HN 0.151 nan 8.370 nan 0.000 0.496 29 I N 2.495 123.093 120.570 0.047 0.000 2.405 29 I HA 0.129 4.300 4.170 0.001 0.000 0.280 29 I C 0.897 177.058 176.117 0.074 0.000 1.027 29 I CA -0.513 60.848 61.300 0.101 0.000 1.161 29 I CB 0.690 38.762 38.000 0.119 0.000 1.300 29 I HN 0.420 nan 8.210 nan 0.000 0.463 30 K N 1.702 122.203 120.400 0.168 0.000 3.193 30 K HA -0.211 4.110 4.320 0.001 0.000 0.294 30 K C 0.284 176.878 176.600 -0.010 0.000 1.185 30 K CA 1.080 57.478 56.287 0.185 0.000 0.866 30 K CB -0.799 31.763 32.500 0.103 0.000 1.227 30 K HN 0.671 nan 8.250 nan 0.000 0.467 31 S N -0.923 114.553 115.700 -0.374 0.000 2.550 31 S HA 0.345 4.816 4.470 0.001 0.000 0.270 31 S C 0.190 174.065 174.600 -1.209 0.000 1.145 31 S CA -0.379 57.381 58.200 -0.733 0.000 0.852 31 S CB 2.371 65.369 63.200 -0.336 0.000 1.119 31 S HN 0.034 nan 8.310 nan 0.000 0.465 32 V N 3.318 122.487 119.914 -1.243 0.000 3.041 32 V HA 0.244 4.364 4.120 0.001 0.000 0.260 32 V C 0.835 176.746 176.094 -0.306 0.000 1.105 32 V CA 1.045 62.901 62.300 -0.741 0.000 1.125 32 V CB -0.555 31.056 31.823 -0.354 0.000 0.730 32 V HN 0.721 nan 8.190 nan 0.000 0.479 33 R N 1.502 121.834 120.500 -0.280 0.000 2.308 33 R HA 0.281 4.622 4.340 0.001 0.000 0.325 33 R C 0.463 176.670 176.300 -0.155 0.000 1.161 33 R CA -0.066 55.937 56.100 -0.162 0.000 1.022 33 R CB 0.494 30.710 30.300 -0.139 0.000 1.091 33 R HN 0.319 nan 8.270 nan 0.000 0.497 34 S N 2.705 118.341 115.700 -0.106 0.000 2.561 34 S HA -0.047 4.424 4.470 0.001 0.000 0.294 34 S C 1.225 175.730 174.600 -0.159 0.000 1.294 34 S CA -0.046 58.094 58.200 -0.101 0.000 1.055 34 S CB 0.596 63.782 63.200 -0.024 0.000 0.819 34 S HN 0.457 nan 8.310 nan 0.000 0.503 35 K N 1.114 121.351 120.400 -0.271 0.000 2.296 35 K HA 0.144 4.465 4.320 0.001 0.000 0.200 35 K C 0.439 176.826 176.600 -0.355 0.000 1.048 35 K CA 0.829 56.866 56.287 -0.418 0.000 0.966 35 K CB -0.055 31.870 32.500 -0.958 0.000 0.754 35 K HN 0.482 nan 8.250 nan 0.000 0.466 36 K N 0.139 120.388 120.400 -0.253 0.000 2.557 36 K HA 0.198 4.518 4.320 0.001 0.000 0.261 36 K C -1.378 175.219 176.600 -0.005 0.000 0.932 36 K CA -0.314 55.921 56.287 -0.087 0.000 0.829 36 K CB 1.563 34.043 32.500 -0.033 0.000 1.358 36 K HN 0.024 nan 8.250 nan 0.000 0.430 37 T N -0.291 114.291 114.554 0.047 0.000 2.865 37 T HA 0.942 5.293 4.350 0.001 0.000 0.294 37 T C -1.117 173.672 174.700 0.149 0.000 1.119 37 T CA -0.793 61.376 62.100 0.114 0.000 1.007 37 T CB 1.786 70.704 68.868 0.083 0.000 1.225 37 T HN 0.720 nan 8.240 nan 0.000 0.515 38 A N 0.964 123.916 122.820 0.219 0.000 2.547 38 A HA 0.716 5.036 4.320 0.001 0.000 0.297 38 A C -0.528 177.257 177.584 0.335 0.000 1.056 38 A CA -1.013 51.157 52.037 0.222 0.000 0.688 38 A CB 1.479 20.574 19.000 0.158 0.000 1.282 38 A HN 1.059 nan 8.150 nan 0.000 0.400 39 K N 1.038 121.611 120.400 0.290 0.000 2.448 39 K HA 0.178 4.499 4.320 0.001 0.000 0.278 39 K C -1.015 175.780 176.600 0.326 0.000 1.009 39 K CA 0.260 56.690 56.287 0.239 0.000 0.995 39 K CB 0.391 32.735 32.500 -0.259 0.000 0.917 39 K HN 0.652 nan 8.250 nan 0.000 0.481 40 W N 5.583 126.991 121.300 0.181 0.000 2.538 40 W HA 0.324 4.984 4.660 0.001 0.000 0.322 40 W C -1.219 175.387 176.519 0.145 0.000 1.028 40 W CA -1.137 56.303 57.345 0.158 0.000 1.228 40 W CB 0.843 30.403 29.460 0.166 0.000 1.356 40 W HN 0.488 nan 8.180 nan 0.000 0.452 41 N N 7.205 125.952 118.700 0.079 0.000 2.868 41 N HA 0.040 4.781 4.740 0.001 0.000 0.252 41 N C 0.236 175.529 175.510 -0.361 0.000 1.130 41 N CA -0.135 52.842 53.050 -0.122 0.000 1.026 41 N CB 0.490 38.965 38.487 -0.020 0.000 1.335 41 N HN 0.419 nan 8.380 nan 0.000 0.516 42 M N 1.468 120.590 119.600 -0.797 0.000 2.252 42 M HA -0.017 4.464 4.480 0.001 0.000 0.348 42 M C -0.324 175.661 176.300 -0.525 0.000 1.334 42 M CA 0.719 55.413 55.300 -1.010 0.000 1.071 42 M CB 0.099 31.954 32.600 -1.242 0.000 1.763 42 M HN 0.326 nan 8.290 nan 0.000 0.452 43 Q N 3.924 123.383 119.800 -0.569 0.000 2.413 43 Q HA 0.233 4.574 4.340 0.001 0.000 0.258 43 Q C -0.585 175.251 176.000 -0.274 0.000 1.037 43 Q CA -0.586 54.877 55.803 -0.567 0.000 0.764 43 Q CB 0.972 29.123 28.738 -0.980 0.000 1.217 43 Q HN 0.593 nan 8.270 nan 0.000 0.490 44 N N 1.126 119.728 118.700 -0.163 0.000 2.411 44 N HA -0.026 4.715 4.740 0.001 0.000 0.261 44 N C 0.917 176.406 175.510 -0.036 0.000 1.248 44 N CA 1.942 54.958 53.050 -0.056 0.000 0.885 44 N CB 0.638 39.091 38.487 -0.056 0.000 1.062 44 N HN 0.892 nan 8.380 nan 0.000 0.471 45 G N 2.335 111.151 108.800 0.027 0.000 2.205 45 G HA2 -0.233 3.728 3.960 0.001 0.000 0.261 45 G HA3 -0.233 3.728 3.960 0.001 0.000 0.261 45 G C -0.096 174.826 174.900 0.037 0.000 0.980 45 G CA 0.265 45.384 45.100 0.032 0.000 0.632 45 G HN 0.601 nan 8.290 nan 0.000 0.533 46 K N 0.418 120.839 120.400 0.035 0.000 2.123 46 K HA 0.650 4.971 4.320 0.001 0.000 0.259 46 K C 0.308 177.020 176.600 0.188 0.000 0.960 46 K CA -0.765 55.562 56.287 0.066 0.000 0.872 46 K CB 2.189 34.651 32.500 -0.063 0.000 1.079 46 K HN 0.096 nan 8.250 nan 0.000 0.440 47 V N 1.936 121.916 119.914 0.110 0.000 2.488 47 V HA 0.321 4.441 4.120 0.001 0.000 0.277 47 V C 0.891 176.884 176.094 -0.168 0.000 1.046 47 V CA -0.257 62.023 62.300 -0.033 0.000 0.986 47 V CB 0.951 32.754 31.823 -0.032 0.000 0.989 47 V HN 0.867 nan 8.190 nan 0.000 0.475 48 G N 3.296 111.625 108.800 -0.784 0.000 2.597 48 G HA2 0.694 4.655 3.960 0.001 0.000 0.317 48 G HA3 0.694 4.655 3.960 0.001 0.000 0.317 48 G C -0.748 173.442 174.900 -1.184 0.000 1.230 48 G CA -0.479 43.844 45.100 -1.294 0.000 0.996 48 G HN 0.573 nan 8.290 nan 0.000 0.490 49 T N -0.087 114.033 114.554 -0.723 0.000 2.881 49 T HA 0.649 4.999 4.350 0.001 0.000 0.290 49 T C -0.335 174.097 174.700 -0.446 0.000 1.000 49 T CA -0.113 61.692 62.100 -0.491 0.000 0.978 49 T CB 1.592 70.237 68.868 -0.370 0.000 0.997 49 T HN 0.933 nan 8.240 nan 0.000 0.443 50 A N 3.102 125.542 122.820 -0.633 0.000 2.330 50 A HA 0.755 5.076 4.320 0.001 0.000 0.327 50 A C -0.857 176.335 177.584 -0.653 0.000 1.155 50 A CA -0.725 50.913 52.037 -0.665 0.000 0.803 50 A CB 0.747 19.124 19.000 -1.038 0.000 1.208 50 A HN 0.883 nan 8.150 nan 0.000 0.477 51 H N 1.785 120.752 119.070 -0.170 0.000 2.547 51 H HA 0.531 5.088 4.556 0.001 0.000 0.342 51 H C -1.356 173.949 175.328 -0.039 0.000 1.048 51 H CA -0.248 55.751 56.048 -0.081 0.000 1.204 51 H CB 1.572 31.298 29.762 -0.059 0.000 1.493 51 H HN 0.502 nan 8.280 nan 0.000 0.511 52 I N 4.858 125.493 120.570 0.107 0.000 2.465 52 I HA 0.325 4.496 4.170 0.001 0.000 0.291 52 I C 0.130 176.320 176.117 0.123 0.000 1.014 52 I CA -0.497 60.881 61.300 0.130 0.000 1.093 52 I CB 1.823 39.902 38.000 0.132 0.000 1.267 52 I HN 0.424 nan 8.210 nan 0.000 0.431 53 I N 3.078 123.678 120.570 0.050 0.000 2.865 53 I HA 0.734 4.904 4.170 0.001 0.000 0.302 53 I C -1.659 174.343 176.117 -0.192 0.000 1.140 53 I CA -1.059 60.182 61.300 -0.099 0.000 1.021 53 I CB 2.490 40.441 38.000 -0.082 0.000 1.233 53 I HN 0.622 nan 8.210 nan 0.000 0.427 54 Y N 3.726 123.678 120.300 -0.580 0.000 2.573 54 Y HA 0.529 5.080 4.550 0.001 0.000 0.328 54 Y C -2.071 173.581 175.900 -0.412 0.000 1.170 54 Y CA -0.711 57.067 58.100 -0.537 0.000 1.078 54 Y CB 1.904 39.868 38.460 -0.828 0.000 1.341 54 Y HN 0.968 nan 8.280 nan 0.000 0.459 55 N N 0.180 118.261 118.700 -1.031 0.000 2.331 55 N HA 0.318 5.059 4.740 0.001 0.000 0.280 55 N C -0.560 174.439 175.510 -0.852 0.000 1.155 55 N CA -0.264 52.396 53.050 -0.650 0.000 0.822 55 N CB 1.788 40.067 38.487 -0.346 0.000 1.619 55 N HN 0.478 nan 8.380 nan 0.000 0.476 56 S N -0.091 115.388 115.700 -0.368 0.000 2.507 56 S HA -0.080 4.391 4.470 0.001 0.000 0.235 56 S C 1.204 175.727 174.600 -0.128 0.000 0.988 56 S CA 0.736 58.851 58.200 -0.142 0.000 0.944 56 S CB -0.415 62.828 63.200 0.071 0.000 0.762 56 S HN 0.382 nan 8.310 nan 0.000 0.526 57 V N 2.333 122.149 119.914 -0.163 0.000 2.331 57 V HA -0.061 4.060 4.120 0.001 0.000 0.242 57 V C 2.237 178.254 176.094 -0.128 0.000 1.034 57 V CA 1.811 64.046 62.300 -0.109 0.000 1.027 57 V CB -0.555 31.208 31.823 -0.100 0.000 0.667 57 V HN 0.421 nan 8.190 nan 0.000 0.457 58 D N -0.205 120.081 120.400 -0.190 0.000 2.234 58 D HA -0.040 4.601 4.640 0.001 0.000 0.205 58 D C 0.723 176.925 176.300 -0.164 0.000 0.962 58 D CA 0.370 54.271 54.000 -0.166 0.000 0.855 58 D CB -0.126 40.569 40.800 -0.176 0.000 0.951 58 D HN 0.310 nan 8.370 nan 0.000 0.500 59 K N 0.244 120.483 120.400 -0.269 0.000 3.150 59 K HA -0.248 4.073 4.320 0.001 0.000 0.267 59 K C 0.020 176.621 176.600 0.002 0.000 1.028 59 K CA 0.322 56.536 56.287 -0.120 0.000 0.753 59 K CB -1.993 30.520 32.500 0.021 0.000 1.288 59 K HN 0.292 nan 8.250 nan 0.000 0.473 60 R N 0.843 121.295 120.500 -0.081 0.000 2.502 60 R HA 0.413 4.754 4.340 0.001 0.000 0.300 60 R C -1.072 175.344 176.300 0.193 0.000 0.984 60 R CA -0.883 55.247 56.100 0.050 0.000 0.882 60 R CB 0.929 31.214 30.300 -0.026 0.000 1.180 60 R HN 0.169 nan 8.270 nan 0.000 0.444 61 L N 3.320 124.736 121.223 0.323 0.000 2.264 61 L HA 0.539 4.879 4.340 0.001 0.000 0.289 61 L C -1.203 175.799 176.870 0.220 0.000 1.044 61 L CA 0.496 55.540 54.840 0.340 0.000 0.807 61 L CB 1.591 43.854 42.059 0.340 0.000 1.192 61 L HN 0.633 nan 8.230 nan 0.000 0.425 62 S N 3.551 119.343 115.700 0.153 0.000 2.542 62 S HA 0.962 5.433 4.470 0.001 0.000 0.293 62 S C -0.832 173.837 174.600 0.114 0.000 1.089 62 S CA -0.420 57.850 58.200 0.116 0.000 0.961 62 S CB 1.842 65.079 63.200 0.062 0.000 1.062 62 S HN 0.932 nan 8.310 nan 0.000 0.483 63 A N 1.698 124.578 122.820 0.100 0.000 2.449 63 A HA 0.835 5.156 4.320 0.001 0.000 0.302 63 A C -1.406 176.207 177.584 0.049 0.000 1.048 63 A CA -0.633 51.452 52.037 0.081 0.000 0.708 63 A CB 1.299 20.348 19.000 0.082 0.000 1.274 63 A HN 0.610 nan 8.150 nan 0.000 0.410 64 V N 2.056 121.998 119.914 0.046 0.000 2.577 64 V HA 0.571 4.691 4.120 0.001 0.000 0.303 64 V C -0.663 175.429 176.094 -0.005 0.000 1.042 64 V CA -0.508 61.820 62.300 0.047 0.000 0.872 64 V CB 1.726 33.605 31.823 0.093 0.000 0.998 64 V HN 0.739 nan 8.190 nan 0.000 0.423 65 V N 3.914 123.796 119.914 -0.053 0.000 2.540 65 V HA 0.839 4.960 4.120 0.001 0.000 0.302 65 V C -0.092 175.985 176.094 -0.027 0.000 1.035 65 V CA -0.328 61.897 62.300 -0.125 0.000 0.873 65 V CB 2.059 33.691 31.823 -0.319 0.000 0.992 65 V HN 1.030 nan 8.190 nan 0.000 0.428 66 S N 3.268 118.914 115.700 -0.090 0.000 2.618 66 S HA 0.860 5.330 4.470 0.001 0.000 0.277 66 S C -1.601 172.873 174.600 -0.210 0.000 1.138 66 S CA -0.855 57.328 58.200 -0.029 0.000 0.844 66 S CB 1.859 65.076 63.200 0.028 0.000 1.127 66 S HN 0.425 nan 8.310 nan 0.000 0.474 67 Y N 0.159 120.506 120.300 0.078 0.000 2.499 67 Y HA 0.586 5.137 4.550 0.001 0.000 0.347 67 Y C -2.627 173.285 175.900 0.020 0.000 0.987 67 Y CA -2.108 56.011 58.100 0.031 0.000 1.044 67 Y CB 1.515 40.007 38.460 0.053 0.000 1.245 67 Y HN 0.477 nan 8.280 nan 0.000 0.461 68 P HA 0.027 nan 4.420 nan 0.000 0.265 68 P C -0.511 176.847 177.300 0.097 0.000 1.187 68 P CA 0.773 63.931 63.100 0.098 0.000 0.766 68 P CB 0.235 31.978 31.700 0.071 0.000 0.820 69 N N -1.317 117.424 118.700 0.068 0.000 2.778 69 N HA -0.202 4.538 4.740 0.001 0.000 0.249 69 N C -0.199 175.347 175.510 0.060 0.000 1.069 69 N CA 0.793 53.874 53.050 0.052 0.000 0.831 69 N CB -1.318 37.190 38.487 0.034 0.000 1.142 69 N HN 0.569 nan 8.380 nan 0.000 0.573 70 A N -0.272 122.604 122.820 0.094 0.000 2.423 70 A HA 0.589 4.910 4.320 0.001 0.000 0.304 70 A C -0.860 176.791 177.584 0.110 0.000 1.104 70 A CA -0.679 51.421 52.037 0.104 0.000 0.757 70 A CB 1.275 20.369 19.000 0.155 0.000 1.313 70 A HN 0.080 nan 8.150 nan 0.000 0.423 71 D N 1.204 121.663 120.400 0.099 0.000 2.372 71 D HA 0.367 5.008 4.640 0.001 0.000 0.243 71 D C 0.340 176.717 176.300 0.128 0.000 1.121 71 D CA 0.530 54.585 54.000 0.091 0.000 0.898 71 D CB 1.207 42.050 40.800 0.071 0.000 1.202 71 D HN 0.385 nan 8.370 nan 0.000 0.428 72 S N 0.011 115.775 115.700 0.108 0.000 2.645 72 S HA 0.579 5.050 4.470 0.001 0.000 0.266 72 S C 0.013 174.689 174.600 0.128 0.000 1.258 72 S CA -0.764 57.508 58.200 0.120 0.000 0.990 72 S CB 1.340 64.590 63.200 0.083 0.000 0.967 72 S HN 0.562 nan 8.310 nan 0.000 0.556 73 A N 0.876 123.776 122.820 0.134 0.000 2.365 73 A HA 0.760 5.080 4.320 0.001 0.000 0.318 73 A C -0.286 177.343 177.584 0.076 0.000 1.091 73 A CA -0.596 51.520 52.037 0.132 0.000 0.763 73 A CB 1.676 20.797 19.000 0.201 0.000 1.248 73 A HN 0.621 nan 8.150 nan 0.000 0.442 74 T N 0.388 114.985 114.554 0.072 0.000 2.909 74 T HA 0.628 4.979 4.350 0.001 0.000 0.299 74 T C -1.737 173.006 174.700 0.071 0.000 1.073 74 T CA -0.364 61.770 62.100 0.058 0.000 0.999 74 T CB 1.396 70.295 68.868 0.052 0.000 1.098 74 T HN 1.547 nan 8.240 nan 0.000 0.477 75 V N 2.956 122.915 119.914 0.075 0.000 2.888 75 V HA 0.866 4.987 4.120 0.001 0.000 0.309 75 V C -1.124 175.038 176.094 0.114 0.000 1.114 75 V CA -0.250 62.108 62.300 0.096 0.000 0.940 75 V CB 2.507 34.388 31.823 0.096 0.000 1.021 75 V HN 1.041 nan 8.190 nan 0.000 0.426 76 S N 4.598 120.380 115.700 0.137 0.000 2.569 76 S HA 0.798 5.269 4.470 0.001 0.000 0.280 76 S C -1.978 172.775 174.600 0.256 0.000 1.111 76 S CA -0.455 57.842 58.200 0.162 0.000 0.887 76 S CB 1.892 65.156 63.200 0.108 0.000 1.095 76 S HN 0.838 nan 8.310 nan 0.000 0.476 77 Y N 1.293 121.647 120.300 0.089 0.000 2.441 77 Y HA 0.326 4.877 4.550 0.001 0.000 0.334 77 Y C -1.679 174.282 175.900 0.101 0.000 1.061 77 Y CA -1.069 57.084 58.100 0.088 0.000 1.032 77 Y CB 1.240 39.757 38.460 0.095 0.000 1.266 77 Y HN 0.576 nan 8.280 nan 0.000 0.441 78 D N 5.136 125.239 120.400 -0.494 0.000 2.336 78 D HA 0.377 5.018 4.640 0.001 0.000 0.249 78 D C -1.010 174.990 176.300 -0.500 0.000 1.213 78 D CA 0.559 54.349 54.000 -0.350 0.000 0.870 78 D CB 1.657 42.302 40.800 -0.259 0.000 1.076 78 D HN 0.341 nan 8.370 nan 0.000 0.483 79 V N 2.660 122.494 119.914 -0.132 0.000 2.852 79 V HA 0.136 4.256 4.120 0.001 0.000 0.300 79 V C -1.661 174.538 176.094 0.174 0.000 1.205 79 V CA -0.867 61.430 62.300 -0.005 0.000 0.940 79 V CB 2.584 34.485 31.823 0.131 0.000 1.047 79 V HN 0.312 nan 8.190 nan 0.000 0.429 80 D N 5.350 125.826 120.400 0.126 0.000 2.380 80 D HA 0.318 4.959 4.640 0.001 0.000 0.230 80 D C 1.062 177.444 176.300 0.136 0.000 1.154 80 D CA -0.117 53.992 54.000 0.181 0.000 0.859 80 D CB 1.378 42.239 40.800 0.101 0.000 1.045 80 D HN 0.577 nan 8.370 nan 0.000 0.495 81 L N 2.592 123.892 121.223 0.128 0.000 2.275 81 L HA -0.079 4.261 4.340 0.001 0.000 0.215 81 L C 1.363 178.261 176.870 0.047 0.000 1.119 81 L CA 0.528 55.372 54.840 0.008 0.000 0.790 81 L CB -0.024 41.916 42.059 -0.199 0.000 0.919 81 L HN 0.352 nan 8.230 nan 0.000 0.443 82 D N 0.230 120.675 120.400 0.075 0.000 2.218 82 D HA -0.136 4.505 4.640 0.001 0.000 0.204 82 D C 1.603 177.848 176.300 -0.091 0.000 0.976 82 D CA 0.923 54.902 54.000 -0.036 0.000 0.853 82 D CB -0.086 40.663 40.800 -0.085 0.000 0.939 82 D HN 0.316 nan 8.370 nan 0.000 0.481 83 N N -0.330 118.354 118.700 -0.028 0.000 2.422 83 N HA -0.019 4.721 4.740 0.001 0.000 0.181 83 N C 1.604 177.109 175.510 -0.008 0.000 1.080 83 N CA 0.137 53.168 53.050 -0.031 0.000 0.893 83 N CB 0.787 39.271 38.487 -0.004 0.000 0.973 83 N HN 0.105 nan 8.380 nan 0.000 0.456 84 V N 0.047 119.968 119.914 0.012 0.000 2.806 84 V HA 0.218 4.338 4.120 0.001 0.000 0.239 84 V C 0.957 177.067 176.094 0.028 0.000 1.113 84 V CA 0.419 62.738 62.300 0.030 0.000 1.137 84 V CB 0.256 32.113 31.823 0.056 0.000 0.865 84 V HN 0.005 nan 8.190 nan 0.000 0.482 85 L N 1.989 123.228 121.223 0.027 0.000 2.399 85 L HA 0.409 4.750 4.340 0.001 0.000 0.265 85 L C -1.974 174.916 176.870 0.033 0.000 1.089 85 L CA -1.733 53.130 54.840 0.039 0.000 0.802 85 L CB 0.661 42.750 42.059 0.050 0.000 1.180 85 L HN 0.138 nan 8.230 nan 0.000 0.454 86 P HA -0.013 nan 4.420 nan 0.000 0.271 86 P C -0.180 177.199 177.300 0.130 0.000 1.244 86 P CA -0.293 62.860 63.100 0.089 0.000 0.793 86 P CB 0.478 32.249 31.700 0.119 0.000 0.984 87 E N -0.549 119.763 120.200 0.187 0.000 2.358 87 E HA -0.077 4.273 4.350 0.001 0.000 0.195 87 E C -0.345 176.320 176.600 0.107 0.000 1.010 87 E CA 0.375 56.905 56.400 0.216 0.000 0.856 87 E CB -0.148 29.784 29.700 0.388 0.000 0.795 87 E HN 0.388 nan 8.360 nan 0.000 0.504 88 W N 1.521 122.953 121.300 0.220 0.000 2.471 88 W HA 0.424 5.085 4.660 0.001 0.000 0.318 88 W C -0.519 176.057 176.519 0.096 0.000 1.034 88 W CA -0.869 56.568 57.345 0.153 0.000 1.224 88 W CB 1.859 31.356 29.460 0.062 0.000 1.335 88 W HN -0.095 nan 8.180 nan 0.000 0.452 89 V N 0.676 120.769 119.914 0.298 0.000 3.158 89 V HA 0.696 4.817 4.120 0.001 0.000 0.311 89 V C -0.699 175.461 176.094 0.110 0.000 1.181 89 V CA -1.740 60.653 62.300 0.154 0.000 1.054 89 V CB 2.190 34.058 31.823 0.074 0.000 1.085 89 V HN 0.525 nan 8.190 nan 0.000 0.446 90 R N 0.106 120.613 120.500 0.011 0.000 2.740 90 R HA 0.840 5.181 4.340 0.001 0.000 0.282 90 R C -1.148 175.025 176.300 -0.212 0.000 0.969 90 R CA -0.583 55.492 56.100 -0.042 0.000 0.918 90 R CB 2.288 32.564 30.300 -0.040 0.000 1.175 90 R HN 0.978 nan 8.270 nan 0.000 0.464 91 V N -0.820 118.931 119.914 -0.272 0.000 2.769 91 V HA 1.014 5.134 4.120 0.001 0.000 0.312 91 V C 0.050 175.887 176.094 -0.428 0.000 1.058 91 V CA -0.428 61.568 62.300 -0.507 0.000 0.952 91 V CB 1.642 33.152 31.823 -0.521 0.000 1.019 91 V HN 0.920 nan 8.190 nan 0.000 0.445 92 G N 1.883 110.108 108.800 -0.957 0.000 2.619 92 G HA2 0.645 4.606 3.960 0.001 0.000 0.305 92 G HA3 0.645 4.606 3.960 0.001 0.000 0.305 92 G C -1.989 172.385 174.900 -0.876 0.000 1.330 92 G CA -0.984 43.671 45.100 -0.741 0.000 0.789 92 G HN 0.850 nan 8.290 nan 0.000 0.487 93 L N 0.421 121.309 121.223 -0.557 0.000 2.386 93 L HA 0.773 5.114 4.340 0.001 0.000 0.271 93 L C -0.094 176.725 176.870 -0.084 0.000 0.993 93 L CA -0.813 53.754 54.840 -0.454 0.000 0.819 93 L CB 2.274 43.846 42.059 -0.812 0.000 1.294 93 L HN 0.570 nan 8.230 nan 0.000 0.414 94 S N 1.418 117.077 115.700 -0.067 0.000 2.570 94 S HA 0.964 5.434 4.470 0.001 0.000 0.286 94 S C -1.331 173.183 174.600 -0.144 0.000 1.099 94 S CA -0.211 57.916 58.200 -0.121 0.000 0.913 94 S CB 2.026 65.058 63.200 -0.280 0.000 1.085 94 S HN 0.791 nan 8.310 nan 0.000 0.480 95 A N 1.694 124.437 122.820 -0.128 0.000 2.608 95 A HA 0.861 5.182 4.320 0.001 0.000 0.292 95 A C -0.792 176.749 177.584 -0.072 0.000 1.066 95 A CA -0.346 51.638 52.037 -0.088 0.000 0.676 95 A CB 1.201 20.158 19.000 -0.071 0.000 1.277 95 A HN 1.621 nan 8.150 nan 0.000 0.413 96 S N -0.532 115.143 115.700 -0.041 0.000 2.625 96 S HA 0.937 5.407 4.470 0.001 0.000 0.271 96 S C -0.498 174.099 174.600 -0.005 0.000 1.161 96 S CA 0.058 58.239 58.200 -0.032 0.000 0.820 96 S CB 1.527 64.703 63.200 -0.041 0.000 1.137 96 S HN 2.206 nan 8.310 nan 0.000 0.470 97 T N -2.159 112.390 114.554 -0.009 0.000 2.896 97 T HA 0.898 5.248 4.350 0.001 0.000 0.297 97 T C 0.331 175.022 174.700 -0.015 0.000 1.108 97 T CA -0.225 61.877 62.100 0.003 0.000 1.004 97 T CB 1.291 70.164 68.868 0.008 0.000 1.159 97 T HN 1.301 nan 8.240 nan 0.000 0.499 98 G N -0.007 108.781 108.800 -0.020 0.000 3.324 98 G HA2 0.438 4.398 3.960 0.001 0.000 0.188 98 G HA3 0.438 4.398 3.960 0.001 0.000 0.188 98 G C 0.540 175.404 174.900 -0.059 0.000 1.384 98 G CA -0.687 44.389 45.100 -0.040 0.000 0.841 98 G HN 0.671 nan 8.290 nan 0.000 0.758 99 L N -0.292 120.878 121.223 -0.088 0.000 2.179 99 L HA 0.244 4.584 4.340 0.001 0.000 0.208 99 L C 0.571 177.266 176.870 -0.293 0.000 1.096 99 L CA 0.597 55.321 54.840 -0.194 0.000 0.779 99 L CB -0.212 41.698 42.059 -0.248 0.000 0.922 99 L HN 0.199 nan 8.230 nan 0.000 0.443 100 Y N 0.711 120.927 120.300 -0.140 0.000 2.403 100 Y HA 0.360 4.911 4.550 0.001 0.000 0.323 100 Y C 0.408 176.279 175.900 -0.049 0.000 1.226 100 Y CA -0.708 57.343 58.100 -0.082 0.000 1.235 100 Y CB 1.063 39.447 38.460 -0.127 0.000 1.248 100 Y HN -0.069 nan 8.280 nan 0.000 0.489 101 K N 0.568 121.060 120.400 0.153 0.000 2.469 101 K HA 0.735 5.055 4.320 0.001 0.000 0.268 101 K C -1.699 174.964 176.600 0.105 0.000 1.027 101 K CA -0.975 55.367 56.287 0.093 0.000 0.893 101 K CB 3.205 35.731 32.500 0.043 0.000 1.460 101 K HN 0.805 nan 8.250 nan 0.000 0.449 102 E N -0.394 119.855 120.200 0.081 0.000 2.403 102 E HA 0.161 4.511 4.350 0.001 0.000 0.280 102 E C -1.351 175.292 176.600 0.071 0.000 1.101 102 E CA -0.937 55.514 56.400 0.086 0.000 0.856 102 E CB 1.174 30.940 29.700 0.109 0.000 1.303 102 E HN 0.698 nan 8.360 nan 0.000 0.441 103 T N -0.452 114.148 114.554 0.077 0.000 2.910 103 T HA 0.416 4.767 4.350 0.001 0.000 0.293 103 T C -0.173 174.580 174.700 0.088 0.000 1.015 103 T CA -0.650 61.490 62.100 0.067 0.000 1.094 103 T CB 0.257 69.166 68.868 0.069 0.000 0.968 103 T HN 0.501 nan 8.240 nan 0.000 0.521 104 N N 1.320 120.058 118.700 0.064 0.000 2.918 104 N HA 0.275 5.015 4.740 0.001 0.000 0.270 104 N C -1.019 174.523 175.510 0.053 0.000 1.536 104 N CA -0.531 52.561 53.050 0.071 0.000 0.877 104 N CB 0.977 39.476 38.487 0.021 0.000 1.190 104 N HN 0.604 nan 8.380 nan 0.000 0.492 105 T N 1.335 115.950 114.554 0.102 0.000 2.817 105 T HA 0.337 4.687 4.350 0.001 0.000 0.293 105 T C 0.167 174.945 174.700 0.131 0.000 0.964 105 T CA -0.199 61.949 62.100 0.080 0.000 1.085 105 T CB 1.096 70.020 68.868 0.092 0.000 0.921 105 T HN 0.099 nan 8.240 nan 0.000 0.502 106 I N 4.319 124.916 120.570 0.046 0.000 2.362 106 I HA 0.243 4.414 4.170 0.001 0.000 0.289 106 I C 0.308 176.536 176.117 0.185 0.000 0.994 106 I CA -0.667 60.703 61.300 0.116 0.000 1.158 106 I CB 1.453 39.407 38.000 -0.075 0.000 1.315 106 I HN 0.531 nan 8.210 nan 0.000 0.451 107 L N 4.393 125.799 121.223 0.305 0.000 2.408 107 L HA 0.147 4.488 4.340 0.001 0.000 0.215 107 L C 0.814 177.978 176.870 0.490 0.000 1.081 107 L CA 0.630 55.676 54.840 0.343 0.000 0.840 107 L CB -0.240 41.951 42.059 0.219 0.000 1.002 107 L HN 0.778 nan 8.230 nan 0.000 0.468 108 S N -2.689 113.332 115.700 0.535 0.000 2.567 108 S HA 0.561 5.032 4.470 0.001 0.000 0.270 108 S C -2.104 172.918 174.600 0.703 0.000 1.152 108 S CA -0.757 57.763 58.200 0.533 0.000 0.835 108 S CB 1.705 65.093 63.200 0.314 0.000 1.115 108 S HN 0.094 nan 8.310 nan 0.000 0.459 109 W N 2.506 124.103 121.300 0.495 0.000 3.405 109 W HA 0.681 5.341 4.660 0.001 0.000 0.329 109 W C -1.469 175.286 176.519 0.393 0.000 1.142 109 W CA -0.268 57.389 57.345 0.519 0.000 1.235 109 W CB 1.491 31.356 29.460 0.675 0.000 1.341 109 W HN 1.293 nan 8.180 nan 0.000 0.481 110 S N 4.763 120.613 115.700 0.250 0.000 2.548 110 S HA 0.888 5.359 4.470 0.001 0.000 0.286 110 S C -1.604 172.775 174.600 -0.368 0.000 1.098 110 S CA -0.634 57.443 58.200 -0.204 0.000 0.930 110 S CB 2.625 65.818 63.200 -0.012 0.000 1.070 110 S HN 0.692 nan 8.310 nan 0.000 0.480 111 F N 0.729 120.026 119.950 -1.089 0.000 2.596 111 F HA 0.676 5.204 4.527 0.001 0.000 0.311 111 F C -1.322 174.108 175.800 -0.618 0.000 1.116 111 F CA -0.021 57.445 58.000 -0.889 0.000 0.957 111 F CB 2.144 40.304 39.000 -1.399 0.000 1.250 111 F HN 0.732 nan 8.300 nan 0.000 0.444 112 T N 3.682 117.686 114.554 -0.916 0.000 2.928 112 T HA 0.520 4.870 4.350 0.001 0.000 0.296 112 T C -1.355 172.887 174.700 -0.763 0.000 1.000 112 T CA -0.705 61.071 62.100 -0.539 0.000 0.989 112 T CB 1.588 70.328 68.868 -0.213 0.000 1.005 112 T HN 0.571 nan 8.240 nan 0.000 0.442 113 S N 2.474 117.911 115.700 -0.439 0.000 2.521 113 S HA 0.717 5.188 4.470 0.001 0.000 0.295 113 S C -1.294 173.280 174.600 -0.043 0.000 1.098 113 S CA -0.789 57.308 58.200 -0.172 0.000 0.999 113 S CB 0.687 63.937 63.200 0.082 0.000 1.034 113 S HN 0.591 nan 8.310 nan 0.000 0.483 114 K N 3.031 123.422 120.400 -0.015 0.000 2.468 114 K HA 0.548 4.868 4.320 0.001 0.000 0.252 114 K C -1.562 175.023 176.600 -0.025 0.000 0.932 114 K CA -0.560 55.713 56.287 -0.024 0.000 0.794 114 K CB 2.031 34.501 32.500 -0.050 0.000 1.241 114 K HN 0.468 nan 8.250 nan 0.000 0.428 115 L N 3.349 124.545 121.223 -0.045 0.000 2.372 115 L HA 0.398 4.739 4.340 0.001 0.000 0.273 115 L C -0.978 175.843 176.870 -0.081 0.000 0.989 115 L CA -0.678 54.107 54.840 -0.091 0.000 0.841 115 L CB 1.492 43.454 42.059 -0.162 0.000 1.225 115 L HN 0.434 nan 8.230 nan 0.000 0.414 116 K N 2.254 122.606 120.400 -0.079 0.000 2.240 116 K HA 0.452 4.773 4.320 0.001 0.000 0.271 116 K C -0.342 176.213 176.600 -0.076 0.000 1.018 116 K CA -0.327 55.922 56.287 -0.064 0.000 0.874 116 K CB 2.137 34.605 32.500 -0.053 0.000 1.098 116 K HN 0.377 nan 8.250 nan 0.000 0.458 117 S N 0.891 116.553 115.700 -0.064 0.000 2.707 117 S HA 0.049 4.519 4.470 0.001 0.000 0.276 117 S C 1.060 175.631 174.600 -0.048 0.000 1.179 117 S CA -0.817 57.341 58.200 -0.071 0.000 0.992 117 S CB 0.586 63.748 63.200 -0.063 0.000 1.030 117 S HN 0.830 nan 8.310 nan 0.000 0.554 118 N N -0.199 118.471 118.700 -0.050 0.000 2.521 118 N HA -0.006 4.734 4.740 0.001 0.000 0.188 118 N C -0.253 175.242 175.510 -0.025 0.000 1.146 118 N CA -0.044 52.984 53.050 -0.035 0.000 0.893 118 N CB 0.154 38.620 38.487 -0.035 0.000 0.975 118 N HN 0.122 nan 8.380 nan 0.000 0.451 119 S N 0.408 116.095 115.700 -0.021 0.000 2.525 119 S HA 0.072 4.543 4.470 0.001 0.000 0.278 119 S C 0.128 174.725 174.600 -0.004 0.000 1.234 119 S CA -0.786 57.405 58.200 -0.015 0.000 1.058 119 S CB 1.512 64.706 63.200 -0.009 0.000 0.983 119 S HN 0.309 nan 8.310 nan 0.000 0.495 120 T N 2.142 116.682 114.554 -0.023 0.000 2.933 120 T HA -0.020 4.330 4.350 0.001 0.000 0.306 120 T C 0.598 175.325 174.700 0.046 0.000 1.045 120 T CA 0.728 62.806 62.100 -0.036 0.000 1.143 120 T CB -0.498 68.281 68.868 -0.148 0.000 1.003 120 T HN 0.854 nan 8.240 nan 0.000 0.540 121 H N 0.634 119.691 119.070 -0.021 0.000 2.861 121 H HA -0.157 4.400 4.556 0.001 0.000 0.289 121 H C -0.019 175.298 175.328 -0.018 0.000 1.176 121 H CA 0.648 56.685 56.048 -0.019 0.000 1.146 121 H CB -0.830 28.923 29.762 -0.015 0.000 1.330 121 H HN 0.661 nan 8.280 nan 0.000 0.379 122 E N 1.484 121.733 120.200 0.083 0.000 2.261 122 E HA 0.196 4.546 4.350 0.001 0.000 0.239 122 E C -0.733 175.871 176.600 0.006 0.000 0.991 122 E CA -0.197 56.225 56.400 0.036 0.000 0.847 122 E CB 0.668 30.381 29.700 0.021 0.000 1.223 122 E HN 0.175 nan 8.360 nan 0.000 0.446 123 T N 2.659 117.213 114.554 0.000 0.000 2.779 123 T HA 0.400 4.751 4.350 0.001 0.000 0.280 123 T C -0.448 174.250 174.700 -0.003 0.000 0.987 123 T CA -0.873 61.218 62.100 -0.015 0.000 0.966 123 T CB 0.833 69.683 68.868 -0.031 0.000 0.933 123 T HN 0.202 nan 8.240 nan 0.000 0.442 124 N N 1.745 120.444 118.700 -0.000 0.000 2.430 124 N HA 0.742 5.483 4.740 0.001 0.000 0.292 124 N C -0.839 174.688 175.510 0.029 0.000 1.051 124 N CA -0.357 52.711 53.050 0.031 0.000 0.917 124 N CB 1.475 39.992 38.487 0.049 0.000 1.164 124 N HN 0.857 nan 8.380 nan 0.000 0.484 125 A N 1.317 124.167 122.820 0.050 0.000 2.539 125 A HA 0.758 5.078 4.320 0.001 0.000 0.296 125 A C -1.829 175.809 177.584 0.091 0.000 1.073 125 A CA -0.522 51.544 52.037 0.047 0.000 0.700 125 A CB 1.176 20.182 19.000 0.010 0.000 1.296 125 A HN 0.536 nan 8.150 nan 0.000 0.405 126 L N 1.315 122.599 121.223 0.102 0.000 2.436 126 L HA 0.819 5.160 4.340 0.001 0.000 0.268 126 L C -1.197 175.733 176.870 0.100 0.000 0.974 126 L CA -0.081 54.851 54.840 0.153 0.000 0.826 126 L CB 1.973 44.188 42.059 0.259 0.000 1.291 126 L HN 0.950 nan 8.230 nan 0.000 0.406 127 H N 4.267 123.325 119.070 -0.020 0.000 2.856 127 H HA 0.722 5.279 4.556 0.001 0.000 0.355 127 H C -1.816 173.434 175.328 -0.130 0.000 1.079 127 H CA -0.654 55.304 56.048 -0.149 0.000 1.240 127 H CB 1.337 31.009 29.762 -0.149 0.000 1.701 127 H HN 0.510 nan 8.280 nan 0.000 0.527 128 F N 3.062 122.354 119.950 -1.096 0.000 2.599 128 F HA 0.642 5.170 4.527 0.001 0.000 0.311 128 F C -1.528 173.590 175.800 -1.137 0.000 1.076 128 F CA -1.320 56.023 58.000 -1.095 0.000 0.937 128 F CB 1.846 40.080 39.000 -1.278 0.000 1.282 128 F HN 0.579 nan 8.300 nan 0.000 0.460 129 M N 3.652 122.852 119.600 -0.666 0.000 2.277 129 M HA 0.599 5.079 4.480 0.001 0.000 0.282 129 M C -2.574 173.482 176.300 -0.407 0.000 1.074 129 M CA -0.299 54.764 55.300 -0.394 0.000 0.954 129 M CB 1.744 34.249 32.600 -0.158 0.000 1.672 129 M HN 0.696 nan 8.290 nan 0.000 0.471 130 F N 3.908 123.851 119.950 -0.012 0.000 2.460 130 F HA 0.461 4.989 4.527 0.001 0.000 0.341 130 F C 0.676 176.375 175.800 -0.168 0.000 1.130 130 F CA -0.561 57.325 58.000 -0.190 0.000 0.962 130 F CB 1.323 40.071 39.000 -0.421 0.000 1.171 130 F HN 0.612 nan 8.300 nan 0.000 0.436 131 N N 1.542 120.248 118.700 0.011 0.000 2.184 131 N HA 0.023 4.764 4.740 0.001 0.000 0.206 131 N C -0.508 175.015 175.510 0.021 0.000 1.151 131 N CA 0.312 53.395 53.050 0.055 0.000 0.878 131 N CB 0.944 39.468 38.487 0.062 0.000 1.014 131 N HN 0.599 nan 8.380 nan 0.000 0.512 132 Q N 0.065 119.799 119.800 -0.109 0.000 2.320 132 Q HA 0.268 4.608 4.340 0.001 0.000 0.272 132 Q C -1.880 173.992 176.000 -0.213 0.000 1.023 132 Q CA -0.369 55.412 55.803 -0.037 0.000 0.855 132 Q CB 1.332 30.087 28.738 0.029 0.000 1.367 132 Q HN -0.123 nan 8.270 nan 0.000 0.406 133 F N 1.308 121.327 119.950 0.114 0.000 2.458 133 F HA 0.467 4.995 4.527 0.001 0.000 0.336 133 F C 0.645 176.475 175.800 0.050 0.000 1.114 133 F CA -0.396 57.641 58.000 0.061 0.000 0.987 133 F CB 2.119 41.123 39.000 0.005 0.000 1.130 133 F HN 0.487 nan 8.300 nan 0.000 0.458 134 S N 1.361 117.170 115.700 0.181 0.000 2.722 134 S HA 0.480 4.950 4.470 0.001 0.000 0.292 134 S C 0.725 175.386 174.600 0.102 0.000 1.135 134 S CA -0.860 57.411 58.200 0.118 0.000 1.003 134 S CB 1.864 65.113 63.200 0.083 0.000 1.067 134 S HN 0.565 nan 8.310 nan 0.000 0.546 135 K N 0.756 121.197 120.400 0.068 0.000 2.147 135 K HA -0.024 4.296 4.320 0.001 0.000 0.205 135 K C 0.225 176.845 176.600 0.035 0.000 1.049 135 K CA 1.431 57.746 56.287 0.046 0.000 0.936 135 K CB -0.268 32.251 32.500 0.032 0.000 0.722 135 K HN 0.798 nan 8.250 nan 0.000 0.446 136 D N 0.354 120.774 120.400 0.033 0.000 2.781 136 D HA 0.020 4.661 4.640 0.001 0.000 0.254 136 D C -0.707 175.607 176.300 0.023 0.000 1.213 136 D CA -0.414 53.597 54.000 0.018 0.000 0.994 136 D CB 0.518 41.324 40.800 0.010 0.000 1.019 136 D HN -0.200 nan 8.370 nan 0.000 0.514 137 Q N 1.372 121.192 119.800 0.033 0.000 2.566 137 Q HA 0.161 4.502 4.340 0.001 0.000 0.221 137 Q C 0.698 176.696 176.000 -0.003 0.000 1.195 137 Q CA -0.142 55.688 55.803 0.044 0.000 0.967 137 Q CB 0.756 29.539 28.738 0.076 0.000 1.337 137 Q HN 0.207 nan 8.270 nan 0.000 0.553 138 K N 1.179 121.551 120.400 -0.046 0.000 2.439 138 K HA -0.076 4.244 4.320 0.001 0.000 0.197 138 K C 0.122 176.557 176.600 -0.275 0.000 1.041 138 K CA 1.010 57.212 56.287 -0.141 0.000 0.970 138 K CB 0.464 32.864 32.500 -0.167 0.000 0.773 138 K HN 0.554 nan 8.250 nan 0.000 0.479 139 D N 0.177 120.474 120.400 -0.173 0.000 2.325 139 D HA 0.022 4.662 4.640 0.001 0.000 0.225 139 D C 0.259 176.476 176.300 -0.138 0.000 1.096 139 D CA 0.068 53.911 54.000 -0.262 0.000 0.844 139 D CB 0.022 40.752 40.800 -0.117 0.000 0.925 139 D HN 0.040 nan 8.370 nan 0.000 0.513 140 L N 0.273 121.487 121.223 -0.016 0.000 2.354 140 L HA 0.496 4.837 4.340 0.001 0.000 0.269 140 L C -0.349 176.564 176.870 0.073 0.000 1.005 140 L CA -1.115 53.752 54.840 0.045 0.000 0.819 140 L CB 2.616 44.694 42.059 0.033 0.000 1.311 140 L HN -0.207 nan 8.230 nan 0.000 0.423 141 I N 3.627 124.242 120.570 0.075 0.000 2.330 141 I HA 0.322 4.492 4.170 0.001 0.000 0.289 141 I C -0.546 175.589 176.117 0.030 0.000 1.001 141 I CA -0.319 61.015 61.300 0.057 0.000 1.193 141 I CB 1.327 39.336 38.000 0.015 0.000 1.345 141 I HN 0.309 nan 8.210 nan 0.000 0.461 142 L N 7.197 128.427 121.223 0.012 0.000 2.289 142 L HA 0.466 4.806 4.340 0.001 0.000 0.285 142 L C -0.266 176.594 176.870 -0.016 0.000 1.049 142 L CA -0.424 54.409 54.840 -0.011 0.000 0.804 142 L CB 1.184 43.229 42.059 -0.023 0.000 1.195 142 L HN 0.570 nan 8.230 nan 0.000 0.428 143 Q N 1.391 121.175 119.800 -0.026 0.000 2.387 143 Q HA 0.619 4.960 4.340 0.001 0.000 0.273 143 Q C 0.473 176.445 176.000 -0.048 0.000 1.089 143 Q CA -0.184 55.599 55.803 -0.034 0.000 0.824 143 Q CB 2.503 31.220 28.738 -0.035 0.000 1.367 143 Q HN 0.803 nan 8.270 nan 0.000 0.443 144 G N 1.899 110.670 108.800 -0.048 0.000 2.591 144 G HA2 -0.320 3.641 3.960 0.001 0.000 0.298 144 G HA3 -0.320 3.641 3.960 0.001 0.000 0.298 144 G C -0.036 174.837 174.900 -0.046 0.000 1.195 144 G CA 0.434 45.503 45.100 -0.051 0.000 0.989 144 G HN 0.743 nan 8.290 nan 0.000 0.551 145 D N 2.049 122.419 120.400 -0.049 0.000 2.339 145 D HA 0.445 5.086 4.640 0.001 0.000 0.217 145 D C 1.393 177.663 176.300 -0.050 0.000 1.050 145 D CA 0.846 54.819 54.000 -0.044 0.000 0.856 145 D CB -0.098 40.677 40.800 -0.041 0.000 0.922 145 D HN 0.849 nan 8.370 nan 0.000 0.518 146 A N 1.167 123.951 122.820 -0.061 0.000 2.520 146 A HA 0.408 4.728 4.320 0.001 0.000 0.245 146 A C 0.792 178.335 177.584 -0.068 0.000 1.072 146 A CA 0.140 52.132 52.037 -0.076 0.000 0.761 146 A CB 0.028 18.973 19.000 -0.091 0.000 1.004 146 A HN 0.158 nan 8.150 nan 0.000 0.499 147 T N -0.486 114.022 114.554 -0.077 0.000 2.896 147 T HA 0.808 5.158 4.350 0.001 0.000 0.297 147 T C -0.261 174.391 174.700 -0.080 0.000 1.108 147 T CA -0.068 61.996 62.100 -0.059 0.000 1.004 147 T CB 1.622 70.468 68.868 -0.036 0.000 1.159 147 T HN 1.167 nan 8.240 nan 0.000 0.499 148 T N -2.303 112.224 114.554 -0.046 0.000 2.930 148 T HA 0.790 5.141 4.350 0.001 0.000 0.290 148 T C 1.080 175.801 174.700 0.035 0.000 1.052 148 T CA -0.085 62.002 62.100 -0.022 0.000 1.017 148 T CB 1.227 70.112 68.868 0.028 0.000 1.137 148 T HN 2.009 nan 8.240 nan 0.000 0.511 149 G N 0.678 109.530 108.800 0.088 0.000 2.399 149 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 149 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 149 G C 0.382 175.325 174.900 0.072 0.000 1.096 149 G CA -0.068 45.084 45.100 0.086 0.000 0.650 149 G HN 1.161 nan 8.290 nan 0.000 0.512 150 T N 2.257 116.840 114.554 0.048 0.000 2.708 150 T HA 0.380 4.731 4.350 0.001 0.000 0.271 150 T C 0.588 175.324 174.700 0.061 0.000 0.985 150 T CA 1.303 63.428 62.100 0.042 0.000 1.229 150 T CB -0.026 68.856 68.868 0.023 0.000 0.934 150 T HN 0.589 nan 8.240 nan 0.000 0.522 151 D N 2.179 122.617 120.400 0.063 0.000 2.911 151 D HA -0.160 4.481 4.640 0.001 0.000 0.227 151 D C 1.155 177.518 176.300 0.105 0.000 1.164 151 D CA 1.551 55.595 54.000 0.073 0.000 0.782 151 D CB -1.278 39.562 40.800 0.067 0.000 1.094 151 D HN 1.089 nan 8.370 nan 0.000 0.425 152 G N -1.062 107.811 108.800 0.122 0.000 2.203 152 G HA2 -0.362 3.598 3.960 0.001 0.000 0.263 152 G HA3 -0.362 3.598 3.960 0.001 0.000 0.263 152 G C 0.166 175.245 174.900 0.298 0.000 1.012 152 G CA 0.415 45.623 45.100 0.180 0.000 0.749 152 G HN 0.470 nan 8.290 nan 0.000 0.512 153 N N -0.930 117.904 118.700 0.223 0.000 2.471 153 N HA 0.683 5.423 4.740 0.001 0.000 0.288 153 N C -0.511 174.968 175.510 -0.052 0.000 1.220 153 N CA -0.778 52.386 53.050 0.190 0.000 0.893 153 N CB 1.697 40.246 38.487 0.103 0.000 1.256 153 N HN 0.294 nan 8.380 nan 0.000 0.534 154 L N 0.844 121.833 121.223 -0.390 0.000 2.280 154 L HA 0.378 4.719 4.340 0.001 0.000 0.287 154 L C -0.516 176.189 176.870 -0.274 0.000 1.023 154 L CA -0.174 54.324 54.840 -0.570 0.000 0.819 154 L CB 0.598 41.889 42.059 -1.281 0.000 1.212 154 L HN 0.302 nan 8.230 nan 0.000 0.420 155 E N 6.180 126.279 120.200 -0.168 0.000 2.081 155 E HA 0.174 4.525 4.350 0.001 0.000 0.276 155 E C 0.707 177.243 176.600 -0.107 0.000 0.950 155 E CA -0.221 56.121 56.400 -0.096 0.000 0.776 155 E CB 1.713 31.383 29.700 -0.050 0.000 1.094 155 E HN 0.791 nan 8.360 nan 0.000 0.402 156 L N 1.492 122.651 121.223 -0.107 0.000 2.093 156 L HA -0.091 4.250 4.340 0.001 0.000 0.208 156 L C 1.321 178.146 176.870 -0.075 0.000 1.085 156 L CA 1.184 55.959 54.840 -0.109 0.000 0.755 156 L CB -0.205 41.783 42.059 -0.118 0.000 0.904 156 L HN 0.437 nan 8.230 nan 0.000 0.435 157 T N -3.322 111.202 114.554 -0.050 0.000 2.930 157 T HA 0.446 4.796 4.350 0.001 0.000 0.290 157 T C -0.207 174.478 174.700 -0.025 0.000 1.052 157 T CA -0.955 61.123 62.100 -0.036 0.000 1.017 157 T CB 2.093 70.946 68.868 -0.024 0.000 1.137 157 T HN -0.131 nan 8.240 nan 0.000 0.511 158 R N 0.394 120.881 120.500 -0.023 0.000 2.504 158 R HA 0.422 4.763 4.340 0.001 0.000 0.291 158 R C -0.966 175.329 176.300 -0.007 0.000 0.974 158 R CA 0.261 56.351 56.100 -0.016 0.000 1.077 158 R CB -0.242 30.048 30.300 -0.017 0.000 0.926 158 R HN 0.548 nan 8.270 nan 0.000 0.407 159 V N 4.313 124.224 119.914 -0.004 0.000 2.531 159 V HA 0.277 4.397 4.120 0.001 0.000 0.301 159 V C -0.201 175.894 176.094 0.002 0.000 1.034 159 V CA -0.737 61.565 62.300 0.004 0.000 0.865 159 V CB 1.944 33.772 31.823 0.008 0.000 0.995 159 V HN 1.020 nan 8.190 nan 0.000 0.424 160 S N 3.162 118.864 115.700 0.003 0.000 2.624 160 S HA 0.231 4.701 4.470 0.001 0.000 0.263 160 S C 1.389 175.992 174.600 0.005 0.000 1.287 160 S CA 0.056 58.257 58.200 0.002 0.000 0.990 160 S CB 1.204 64.405 63.200 0.001 0.000 0.950 160 S HN 0.691 nan 8.310 nan 0.000 0.561 161 S N 1.644 117.347 115.700 0.005 0.000 2.392 161 S HA -0.249 4.221 4.470 0.001 0.000 0.232 161 S C 1.436 176.042 174.600 0.010 0.000 1.041 161 S CA 1.886 60.090 58.200 0.007 0.000 1.026 161 S CB -1.164 62.039 63.200 0.006 0.000 0.845 161 S HN 0.957 nan 8.310 nan 0.000 0.465 162 N N 0.479 119.184 118.700 0.009 0.000 2.413 162 N HA 0.301 5.042 4.740 0.001 0.000 0.207 162 N C 0.959 176.477 175.510 0.013 0.000 1.206 162 N CA 0.337 53.393 53.050 0.011 0.000 0.832 162 N CB -0.007 38.485 38.487 0.008 0.000 1.037 162 N HN 0.397 nan 8.380 nan 0.000 0.467 163 G N -0.375 108.434 108.800 0.015 0.000 2.184 163 G HA2 -0.320 3.640 3.960 0.001 0.000 0.264 163 G HA3 -0.320 3.640 3.960 0.001 0.000 0.264 163 G C -0.106 174.806 174.900 0.020 0.000 0.975 163 G CA 0.210 45.322 45.100 0.019 0.000 0.642 163 G HN 0.423 nan 8.290 nan 0.000 0.536 164 S N 3.102 118.811 115.700 0.016 0.000 2.505 164 S HA 0.498 4.969 4.470 0.001 0.000 0.276 164 S C -1.583 173.027 174.600 0.016 0.000 1.274 164 S CA -0.603 57.606 58.200 0.016 0.000 1.053 164 S CB 1.723 64.929 63.200 0.011 0.000 0.919 164 S HN 0.412 nan 8.310 nan 0.000 0.490 165 P HA 0.074 nan 4.420 nan 0.000 0.268 165 P C -0.885 176.422 177.300 0.012 0.000 1.205 165 P CA -0.338 62.775 63.100 0.021 0.000 0.771 165 P CB 0.533 32.254 31.700 0.035 0.000 0.858 166 Q N 1.108 120.911 119.800 0.004 0.000 2.257 166 Q HA 0.517 4.858 4.340 0.001 0.000 0.262 166 Q C 0.730 176.725 176.000 -0.008 0.000 0.997 166 Q CA -0.518 55.282 55.803 -0.005 0.000 0.873 166 Q CB 1.826 30.558 28.738 -0.010 0.000 1.312 166 Q HN 0.553 nan 8.270 nan 0.000 0.450 167 G N -0.062 108.727 108.800 -0.019 0.000 2.580 167 G HA2 0.285 4.245 3.960 0.001 0.000 0.278 167 G HA3 0.285 4.245 3.960 0.001 0.000 0.278 167 G C -0.309 174.573 174.900 -0.029 0.000 1.212 167 G CA -0.432 44.651 45.100 -0.027 0.000 0.939 167 G HN 0.645 nan 8.290 nan 0.000 0.513 168 S N -1.497 114.182 115.700 -0.034 0.000 3.477 168 S HA -0.163 4.307 4.470 0.001 0.000 0.371 168 S C 0.410 174.991 174.600 -0.032 0.000 0.965 168 S CA 1.002 59.181 58.200 -0.034 0.000 1.239 168 S CB -1.343 61.835 63.200 -0.037 0.000 0.918 168 S HN 1.059 nan 8.310 nan 0.000 0.498 169 S N -0.254 115.428 115.700 -0.030 0.000 2.532 169 S HA 0.824 5.295 4.470 0.001 0.000 0.301 169 S C -0.641 173.935 174.600 -0.040 0.000 1.083 169 S CA -0.366 57.815 58.200 -0.033 0.000 1.025 169 S CB 2.100 65.285 63.200 -0.026 0.000 1.056 169 S HN 0.793 nan 8.310 nan 0.000 0.494 170 V N 3.078 122.962 119.914 -0.050 0.000 2.777 170 V HA 0.887 5.007 4.120 0.001 0.000 0.306 170 V C -0.253 175.797 176.094 -0.073 0.000 1.112 170 V CA 0.375 62.635 62.300 -0.067 0.000 0.917 170 V CB 1.459 33.238 31.823 -0.075 0.000 1.018 170 V HN 1.156 nan 8.190 nan 0.000 0.426 171 G N 5.601 114.350 108.800 -0.086 0.000 2.718 171 G HA2 0.799 4.760 3.960 0.001 0.000 0.295 171 G HA3 0.799 4.760 3.960 0.001 0.000 0.295 171 G C -1.670 173.171 174.900 -0.098 0.000 1.421 171 G CA -0.873 44.176 45.100 -0.085 0.000 0.902 171 G HN 0.783 nan 8.290 nan 0.000 0.501 172 R N -0.524 119.928 120.500 -0.079 0.000 2.740 172 R HA 0.786 5.126 4.340 0.001 0.000 0.273 172 R C -1.052 175.231 176.300 -0.029 0.000 0.998 172 R CA -0.894 55.180 56.100 -0.043 0.000 0.900 172 R CB 2.692 32.990 30.300 -0.002 0.000 1.223 172 R HN 0.815 nan 8.270 nan 0.000 0.466 173 A N 2.493 125.294 122.820 -0.031 0.000 2.353 173 A HA 0.673 4.994 4.320 0.001 0.000 0.299 173 A C -1.462 176.156 177.584 0.057 0.000 1.089 173 A CA -0.573 51.453 52.037 -0.017 0.000 0.736 173 A CB 0.851 19.799 19.000 -0.087 0.000 1.195 173 A HN 0.388 nan 8.150 nan 0.000 0.447 174 L N 1.959 123.251 121.223 0.115 0.000 2.362 174 L HA 0.567 4.908 4.340 0.001 0.000 0.271 174 L C -0.218 176.774 176.870 0.202 0.000 1.002 174 L CA -0.388 54.535 54.840 0.137 0.000 0.818 174 L CB 1.421 43.498 42.059 0.030 0.000 1.298 174 L HN 0.693 nan 8.230 nan 0.000 0.420 175 F N 1.045 121.014 119.950 0.032 0.000 2.518 175 F HA 0.019 4.546 4.527 0.001 0.000 0.359 175 F C 1.108 176.882 175.800 -0.043 0.000 1.118 175 F CA 0.145 58.038 58.000 -0.179 0.000 1.287 175 F CB 0.463 39.114 39.000 -0.582 0.000 1.132 175 F HN 0.515 nan 8.300 nan 0.000 0.587 176 Y N 4.427 124.224 120.300 -0.838 0.000 2.128 176 Y HA 0.008 4.559 4.550 0.001 0.000 0.284 176 Y C 1.295 176.950 175.900 -0.409 0.000 1.154 176 Y CA 1.464 59.230 58.100 -0.557 0.000 1.149 176 Y CB -0.558 37.558 38.460 -0.574 0.000 0.976 176 Y HN 0.584 nan 8.280 nan 0.000 0.505 177 A N 1.319 123.928 122.820 -0.351 0.000 2.440 177 A HA 0.315 4.636 4.320 0.001 0.000 0.251 177 A C -2.388 175.272 177.584 0.128 0.000 1.089 177 A CA -1.330 50.703 52.037 -0.007 0.000 0.779 177 A CB -0.543 18.581 19.000 0.207 0.000 1.022 177 A HN 0.215 nan 8.150 nan 0.000 0.492 178 P HA 0.232 nan 4.420 nan 0.000 0.267 178 P C -0.770 176.811 177.300 0.468 0.000 1.200 178 P CA -0.034 63.216 63.100 0.250 0.000 0.772 178 P CB 0.568 32.366 31.700 0.163 0.000 0.855 179 V N 2.677 122.859 119.914 0.447 0.000 2.459 179 V HA 0.208 4.328 4.120 0.001 0.000 0.295 179 V C 0.058 176.309 176.094 0.261 0.000 1.029 179 V CA -0.477 62.055 62.300 0.388 0.000 0.874 179 V CB 1.046 33.045 31.823 0.293 0.000 0.985 179 V HN 0.573 nan 8.190 nan 0.000 0.438 180 H N 4.941 123.911 119.070 -0.167 0.000 2.705 180 H HA 0.381 4.938 4.556 0.001 0.000 0.291 180 H C 0.803 175.984 175.328 -0.244 0.000 1.085 180 H CA -0.542 55.071 56.048 -0.727 0.000 1.357 180 H CB 1.060 30.222 29.762 -1.000 0.000 1.419 180 H HN 0.771 nan 8.280 nan 0.000 0.462 181 I N 1.729 122.269 120.570 -0.050 0.000 4.018 181 I HA 0.330 4.501 4.170 0.001 0.000 0.337 181 I C -0.455 175.707 176.117 0.076 0.000 1.327 181 I CA -0.356 60.986 61.300 0.070 0.000 1.100 181 I CB 0.392 38.506 38.000 0.190 0.000 1.025 181 I HN 0.370 nan 8.210 nan 0.000 0.396 182 W N 1.263 122.381 121.300 -0.302 0.000 3.419 182 W HA 0.663 5.323 4.660 0.000 0.000 0.298 182 W C -1.938 174.343 176.519 -0.397 0.000 1.260 182 W CA -0.482 56.724 57.345 -0.231 0.000 1.199 182 W CB 1.384 30.801 29.460 -0.071 0.000 1.349 182 W HN -0.049 nan 8.180 nan 0.000 0.557 183 E N 0.879 120.255 120.200 -1.373 0.000 2.363 183 E HA 0.279 4.630 4.350 0.001 0.000 0.281 183 E C 0.503 176.095 176.600 -1.681 0.000 0.953 183 E CA 0.173 55.809 56.400 -1.273 0.000 0.778 183 E CB 1.886 31.168 29.700 -0.697 0.000 1.220 183 E HN 0.366 nan 8.360 nan 0.000 0.431 184 S N 1.240 116.160 115.700 -1.299 0.000 2.392 184 S HA -0.246 4.225 4.470 0.001 0.000 0.232 184 S C 1.441 175.829 174.600 -0.354 0.000 1.041 184 S CA 1.774 59.596 58.200 -0.630 0.000 1.026 184 S CB -0.486 62.616 63.200 -0.163 0.000 0.845 184 S HN 0.534 nan 8.310 nan 0.000 0.465 185 S N 1.226 116.735 115.700 -0.319 0.000 2.575 185 S HA 0.605 5.075 4.470 0.001 0.000 0.215 185 S C 0.630 175.107 174.600 -0.205 0.000 0.966 185 S CA -0.108 57.977 58.200 -0.192 0.000 0.911 185 S CB -0.318 62.806 63.200 -0.126 0.000 0.780 185 S HN 0.738 nan 8.310 nan 0.000 0.514 186 A N 1.905 124.535 122.820 -0.317 0.000 2.454 186 A HA 0.527 4.848 4.320 0.001 0.000 0.260 186 A C 1.278 178.768 177.584 -0.156 0.000 1.106 186 A CA -0.207 51.680 52.037 -0.250 0.000 0.780 186 A CB 0.266 19.061 19.000 -0.342 0.000 1.044 186 A HN 0.835 nan 8.150 nan 0.000 0.498 187 V N 1.562 121.415 119.914 -0.102 0.000 2.825 187 V HA 0.320 4.441 4.120 0.001 0.000 0.246 187 V C 0.721 176.781 176.094 -0.056 0.000 1.068 187 V CA 1.063 63.325 62.300 -0.063 0.000 1.088 187 V CB -0.575 31.218 31.823 -0.050 0.000 0.733 187 V HN 1.107 nan 8.190 nan 0.000 0.468 188 V N 0.110 119.984 119.914 -0.066 0.000 2.817 188 V HA 0.876 4.996 4.120 0.001 0.000 0.303 188 V C -0.887 175.172 176.094 -0.058 0.000 1.151 188 V CA 0.072 62.336 62.300 -0.059 0.000 0.929 188 V CB 1.438 33.222 31.823 -0.065 0.000 1.030 188 V HN 0.819 nan 8.190 nan 0.000 0.427 189 A N 4.916 127.719 122.820 -0.029 0.000 2.343 189 A HA 1.022 5.342 4.320 0.001 0.000 0.316 189 A C -0.231 177.372 177.584 0.032 0.000 1.104 189 A CA 0.099 52.144 52.037 0.012 0.000 0.768 189 A CB 1.793 20.841 19.000 0.080 0.000 1.213 189 A HN 1.950 nan 8.150 nan 0.000 0.456 190 S N 0.620 116.345 115.700 0.040 0.000 2.579 190 S HA 0.903 5.373 4.470 0.001 0.000 0.272 190 S C -0.814 173.837 174.600 0.084 0.000 1.141 190 S CA -0.665 57.536 58.200 0.001 0.000 0.843 190 S CB 1.387 64.527 63.200 -0.101 0.000 1.122 190 S HN 1.802 nan 8.310 nan 0.000 0.468 191 F N -1.080 118.886 119.950 0.027 0.000 2.645 191 F HA 0.887 5.415 4.527 0.001 0.000 0.310 191 F C -0.986 174.742 175.800 -0.120 0.000 1.102 191 F CA -0.878 57.043 58.000 -0.131 0.000 0.952 191 F CB 1.475 40.486 39.000 0.019 0.000 1.326 191 F HN 0.894 nan 8.300 nan 0.000 0.456 192 E N 1.665 121.866 120.200 0.001 0.000 2.290 192 E HA 0.740 5.091 4.350 0.001 0.000 0.274 192 E C -2.019 174.591 176.600 0.017 0.000 0.889 192 E CA -1.052 55.352 56.400 0.007 0.000 0.760 192 E CB 2.130 31.776 29.700 -0.089 0.000 1.206 192 E HN 1.179 nan 8.360 nan 0.000 0.419 193 A N 2.937 125.829 122.820 0.120 0.000 2.414 193 A HA 0.757 5.077 4.320 0.001 0.000 0.306 193 A C -0.942 176.716 177.584 0.123 0.000 1.054 193 A CA -0.501 51.601 52.037 0.107 0.000 0.724 193 A CB 2.217 21.092 19.000 -0.208 0.000 1.267 193 A HN 0.473 nan 8.150 nan 0.000 0.418 194 T N 1.861 116.555 114.554 0.233 0.000 2.912 194 T HA 0.732 5.082 4.350 0.001 0.000 0.299 194 T C -1.215 173.721 174.700 0.394 0.000 1.052 194 T CA -0.167 62.032 62.100 0.164 0.000 0.996 194 T CB 0.884 69.834 68.868 0.137 0.000 1.070 194 T HN 1.045 nan 8.240 nan 0.000 0.465 195 F N -0.509 119.519 119.950 0.130 0.000 2.628 195 F HA 0.762 5.289 4.527 0.001 0.000 0.309 195 F C -0.267 175.637 175.800 0.173 0.000 1.108 195 F CA -1.147 56.991 58.000 0.231 0.000 0.971 195 F CB 0.907 40.011 39.000 0.174 0.000 1.279 195 F HN 0.522 nan 8.300 nan 0.000 0.441 196 T N 0.690 115.427 114.554 0.306 0.000 2.859 196 T HA 0.834 5.185 4.350 0.001 0.000 0.281 196 T C -0.921 173.948 174.700 0.282 0.000 1.005 196 T CA -0.550 61.594 62.100 0.073 0.000 1.025 196 T CB 1.597 70.473 68.868 0.013 0.000 0.977 196 T HN 0.900 nan 8.240 nan 0.000 0.458 197 F N 0.397 120.434 119.950 0.145 0.000 2.629 197 F HA 0.813 5.341 4.527 0.001 0.000 0.316 197 F C -1.589 174.315 175.800 0.172 0.000 1.081 197 F CA -1.897 56.222 58.000 0.199 0.000 0.954 197 F CB 1.732 40.899 39.000 0.277 0.000 1.337 197 F HN 0.647 nan 8.300 nan 0.000 0.474 198 L N 3.418 124.839 121.223 0.329 0.000 2.457 198 L HA 0.551 4.892 4.340 0.001 0.000 0.266 198 L C -1.574 175.475 176.870 0.298 0.000 0.979 198 L CA -0.491 54.494 54.840 0.242 0.000 0.857 198 L CB 1.307 43.454 42.059 0.146 0.000 1.213 198 L HN 0.711 nan 8.230 nan 0.000 0.418 199 I N 5.011 125.803 120.570 0.370 0.000 2.321 199 I HA 0.360 4.530 4.170 0.001 0.000 0.291 199 I C -0.266 175.963 176.117 0.187 0.000 0.998 199 I CA -0.244 61.229 61.300 0.289 0.000 1.227 199 I CB 1.473 39.685 38.000 0.353 0.000 1.368 199 I HN 0.449 nan 8.210 nan 0.000 0.466 200 K N 4.640 125.119 120.400 0.131 0.000 2.443 200 K HA 0.586 4.906 4.320 0.001 0.000 0.252 200 K C -1.362 175.282 176.600 0.074 0.000 0.933 200 K CA -0.405 55.934 56.287 0.087 0.000 0.792 200 K CB 2.093 34.637 32.500 0.074 0.000 1.185 200 K HN 0.526 nan 8.250 nan 0.000 0.425 201 S N 3.317 119.052 115.700 0.058 0.000 2.538 201 S HA 0.468 4.938 4.470 0.001 0.000 0.288 201 S C -2.046 172.578 174.600 0.041 0.000 1.108 201 S CA -1.557 56.678 58.200 0.059 0.000 0.971 201 S CB 1.426 64.672 63.200 0.076 0.000 1.041 201 S HN 0.592 nan 8.310 nan 0.000 0.483 202 P HA 0.087 nan 4.420 nan 0.000 0.233 202 P C -0.425 176.893 177.300 0.030 0.000 1.167 202 P CA 0.541 63.658 63.100 0.028 0.000 0.770 202 P CB 0.020 31.736 31.700 0.026 0.000 0.837 203 D N -0.528 119.903 120.400 0.051 0.000 2.268 203 D HA 0.154 4.794 4.640 0.001 0.000 0.249 203 D C 0.894 177.200 176.300 0.011 0.000 1.008 203 D CA -0.527 53.512 54.000 0.064 0.000 0.939 203 D CB 1.621 42.513 40.800 0.153 0.000 1.170 203 D HN -0.139 nan 8.370 nan 0.000 0.468 204 S N -0.425 115.235 115.700 -0.067 0.000 2.453 204 S HA -0.080 4.391 4.470 0.001 0.000 0.231 204 S C 0.467 174.816 174.600 -0.418 0.000 1.005 204 S CA 0.641 58.678 58.200 -0.271 0.000 0.949 204 S CB -0.064 62.894 63.200 -0.404 0.000 0.774 204 S HN 0.374 nan 8.310 nan 0.000 0.510 205 H N 1.265 120.402 119.070 0.112 0.000 2.645 205 H HA 0.325 4.881 4.556 0.001 0.000 0.257 205 H C -2.799 172.638 175.328 0.180 0.000 1.269 205 H CA -2.320 53.779 56.048 0.085 0.000 1.409 205 H CB 0.439 30.203 29.762 0.005 0.000 1.434 205 H HN 0.253 nan 8.280 nan 0.000 0.505 206 P HA 0.376 nan 4.420 nan 0.000 0.274 206 P C -0.551 176.906 177.300 0.263 0.000 1.231 206 P CA -0.324 62.901 63.100 0.208 0.000 0.790 206 P CB 1.788 33.563 31.700 0.125 0.000 0.951 207 A N 1.436 124.380 122.820 0.206 0.000 2.606 207 A HA 0.460 4.780 4.320 0.001 0.000 0.293 207 A C -0.031 177.615 177.584 0.104 0.000 1.082 207 A CA -0.467 51.665 52.037 0.158 0.000 0.685 207 A CB 1.039 20.032 19.000 -0.011 0.000 1.284 207 A HN 0.491 nan 8.150 nan 0.000 0.408 208 D N -0.165 120.282 120.400 0.080 0.000 2.454 208 D HA 0.399 5.040 4.640 0.001 0.000 0.219 208 D C 0.716 177.079 176.300 0.105 0.000 1.081 208 D CA 1.442 55.498 54.000 0.093 0.000 0.867 208 D CB 1.359 42.186 40.800 0.046 0.000 1.054 208 D HN 1.244 nan 8.370 nan 0.000 0.500 209 G N 0.686 109.537 108.800 0.086 0.000 2.359 209 G HA2 0.149 4.109 3.960 0.001 0.000 0.314 209 G HA3 0.149 4.109 3.960 0.001 0.000 0.314 209 G C -1.699 173.211 174.900 0.017 0.000 1.364 209 G CA -0.912 44.236 45.100 0.079 0.000 0.978 209 G HN 0.017 nan 8.290 nan 0.000 0.615 210 I N 0.379 120.936 120.570 -0.023 0.000 2.646 210 I HA 0.748 4.919 4.170 0.001 0.000 0.299 210 I C 0.360 176.428 176.117 -0.082 0.000 1.036 210 I CA -0.975 60.277 61.300 -0.081 0.000 1.074 210 I CB 2.170 40.102 38.000 -0.113 0.000 1.258 210 I HN 1.064 nan 8.210 nan 0.000 0.430 211 A N 4.733 127.497 122.820 -0.093 0.000 2.422 211 A HA 0.666 4.986 4.320 0.001 0.000 0.302 211 A C -1.414 176.156 177.584 -0.024 0.000 1.041 211 A CA -0.403 51.623 52.037 -0.019 0.000 0.708 211 A CB 1.326 20.318 19.000 -0.013 0.000 1.257 211 A HN 0.558 nan 8.150 nan 0.000 0.414 212 F N 3.643 123.558 119.950 -0.058 0.000 2.404 212 F HA 0.734 5.262 4.527 0.001 0.000 0.345 212 F C -0.751 175.103 175.800 0.090 0.000 1.110 212 F CA -1.259 56.675 58.000 -0.110 0.000 1.130 212 F CB 0.552 39.591 39.000 0.065 0.000 1.129 212 F HN 0.574 nan 8.300 nan 0.000 0.500 213 F N 5.076 124.437 119.950 -0.982 0.000 2.629 213 F HA 0.846 5.374 4.527 0.001 0.000 0.316 213 F C -1.924 173.402 175.800 -0.790 0.000 1.081 213 F CA -1.816 55.774 58.000 -0.683 0.000 0.954 213 F CB 1.147 39.902 39.000 -0.408 0.000 1.337 213 F HN 0.269 nan 8.300 nan 0.000 0.474 214 I N 2.065 122.428 120.570 -0.346 0.000 2.533 214 I HA 0.655 4.825 4.170 0.001 0.000 0.290 214 I C -0.699 175.404 176.117 -0.023 0.000 1.056 214 I CA -0.467 60.642 61.300 -0.319 0.000 1.057 214 I CB 2.260 40.122 38.000 -0.230 0.000 1.240 214 I HN 0.938 nan 8.210 nan 0.000 0.423 215 S N 3.515 119.213 115.700 -0.003 0.000 2.705 215 S HA 0.504 4.975 4.470 0.001 0.000 0.280 215 S C -1.141 173.490 174.600 0.053 0.000 1.174 215 S CA -1.159 57.089 58.200 0.079 0.000 0.823 215 S CB 1.345 64.655 63.200 0.183 0.000 1.162 215 S HN 0.632 nan 8.310 nan 0.000 0.487 216 N N 1.018 119.751 118.700 0.054 0.000 2.441 216 N HA 0.071 4.811 4.740 0.001 0.000 0.251 216 N C 1.723 177.259 175.510 0.044 0.000 1.242 216 N CA 0.052 53.135 53.050 0.054 0.000 0.898 216 N CB 0.233 38.743 38.487 0.039 0.000 1.100 216 N HN 0.901 nan 8.380 nan 0.000 0.443 217 I N -1.726 118.871 120.570 0.046 0.000 2.315 217 I HA -0.268 3.903 4.170 0.001 0.000 0.251 217 I C 0.793 176.898 176.117 -0.021 0.000 1.125 217 I CA 1.682 62.989 61.300 0.012 0.000 1.392 217 I CB -0.461 37.539 38.000 0.001 0.000 1.065 217 I HN 0.446 nan 8.210 nan 0.000 0.424 218 D N 1.101 121.491 120.400 -0.017 0.000 2.358 218 D HA 0.065 4.706 4.640 0.001 0.000 0.224 218 D C 0.714 177.001 176.300 -0.022 0.000 1.123 218 D CA -0.165 53.816 54.000 -0.031 0.000 0.833 218 D CB -0.117 40.663 40.800 -0.033 0.000 0.946 218 D HN 0.264 nan 8.370 nan 0.000 0.505 219 S N 0.351 116.050 115.700 -0.003 0.000 2.558 219 S HA 0.277 4.748 4.470 0.001 0.000 0.288 219 S C 0.151 174.734 174.600 -0.028 0.000 1.318 219 S CA -0.199 57.995 58.200 -0.010 0.000 1.056 219 S CB 0.252 63.472 63.200 0.035 0.000 0.853 219 S HN 0.492 nan 8.310 nan 0.000 0.505 220 S N 3.978 119.639 115.700 -0.064 0.000 2.627 220 S HA 0.577 5.048 4.470 0.001 0.000 0.283 220 S C -0.515 174.014 174.600 -0.118 0.000 1.127 220 S CA -1.040 57.116 58.200 -0.073 0.000 0.863 220 S CB 0.592 63.757 63.200 -0.057 0.000 1.121 220 S HN 0.650 nan 8.310 nan 0.000 0.479 221 I N 2.380 122.876 120.570 -0.123 0.000 2.662 221 I HA 0.175 4.345 4.170 0.001 0.000 0.285 221 I C -2.135 173.910 176.117 -0.120 0.000 1.161 221 I CA -1.326 59.883 61.300 -0.151 0.000 1.415 221 I CB -0.058 37.865 38.000 -0.127 0.000 1.385 221 I HN 0.463 nan 8.210 nan 0.000 0.552 222 P HA 0.068 nan 4.420 nan 0.000 0.268 222 P C -0.702 176.557 177.300 -0.069 0.000 1.205 222 P CA -0.258 62.789 63.100 -0.089 0.000 0.771 222 P CB 0.453 32.101 31.700 -0.087 0.000 0.858 223 S N 1.736 117.407 115.700 -0.049 0.000 2.546 223 S HA 0.338 4.809 4.470 0.001 0.000 0.290 223 S C 1.395 175.974 174.600 -0.034 0.000 1.290 223 S CA 0.598 58.774 58.200 -0.040 0.000 1.069 223 S CB -0.427 62.754 63.200 -0.031 0.000 0.846 223 S HN 0.953 nan 8.310 nan 0.000 0.495 224 G N 2.146 110.925 108.800 -0.034 0.000 2.198 224 G HA2 -0.288 3.673 3.960 0.001 0.000 0.257 224 G HA3 -0.288 3.673 3.960 0.001 0.000 0.257 224 G C 0.403 175.286 174.900 -0.027 0.000 1.042 224 G CA 0.214 45.298 45.100 -0.028 0.000 0.791 224 G HN 1.177 nan 8.290 nan 0.000 0.502 225 S N -0.622 115.053 115.700 -0.042 0.000 2.573 225 S HA 0.447 4.918 4.470 0.001 0.000 0.244 225 S C 1.087 175.659 174.600 -0.046 0.000 0.984 225 S CA 0.675 58.849 58.200 -0.042 0.000 1.001 225 S CB 0.167 63.320 63.200 -0.078 0.000 0.788 225 S HN 1.253 nan 8.310 nan 0.000 0.456 226 T N -1.244 113.286 114.554 -0.039 0.000 2.698 226 T HA 0.624 4.975 4.350 0.001 0.000 0.295 226 T C 1.364 176.049 174.700 -0.025 0.000 1.007 226 T CA -0.011 62.066 62.100 -0.038 0.000 0.980 226 T CB -0.163 68.684 68.868 -0.036 0.000 1.036 226 T HN 1.118 nan 8.240 nan 0.000 0.526 227 G N 1.728 110.513 108.800 -0.024 0.000 2.611 227 G HA2 -0.419 3.542 3.960 0.001 0.000 0.301 227 G HA3 -0.419 3.542 3.960 0.001 0.000 0.301 227 G C 0.902 175.802 174.900 0.001 0.000 1.233 227 G CA 1.090 46.178 45.100 -0.020 0.000 0.993 227 G HN 1.234 nan 8.290 nan 0.000 0.553 228 R N 0.661 121.167 120.500 0.010 0.000 2.249 228 R HA 0.118 4.459 4.340 0.001 0.000 0.230 228 R C 2.281 178.620 176.300 0.065 0.000 1.121 228 R CA 1.968 58.095 56.100 0.046 0.000 0.997 228 R CB -0.430 29.900 30.300 0.050 0.000 0.867 228 R HN 0.504 nan 8.270 nan 0.000 0.465 229 L N 1.348 122.604 121.223 0.055 0.000 2.591 229 L HA 0.184 4.525 4.340 0.001 0.000 0.228 229 L C 0.638 177.556 176.870 0.080 0.000 1.133 229 L CA -0.030 54.871 54.840 0.103 0.000 0.880 229 L CB -0.198 41.910 42.059 0.081 0.000 1.033 229 L HN 0.218 nan 8.230 nan 0.000 0.450 230 L N 0.226 121.462 121.223 0.021 0.000 4.312 230 L HA -0.324 4.017 4.340 0.001 0.000 0.427 230 L C 1.244 178.024 176.870 -0.149 0.000 1.149 230 L CA 0.454 55.269 54.840 -0.042 0.000 0.978 230 L CB -2.486 39.573 42.059 0.001 0.000 1.963 230 L HN 0.586 nan 8.230 nan 0.000 0.970 231 G N -0.994 107.712 108.800 -0.157 0.000 2.153 231 G HA2 -0.326 3.635 3.960 0.001 0.000 0.252 231 G HA3 -0.326 3.635 3.960 0.001 0.000 0.252 231 G C 0.641 175.307 174.900 -0.390 0.000 0.994 231 G CA 0.638 45.601 45.100 -0.227 0.000 0.698 231 G HN 0.444 nan 8.290 nan 0.000 0.521 232 L N -2.384 118.562 121.223 -0.462 0.000 2.526 232 L HA 0.479 4.819 4.340 0.001 0.000 0.210 232 L C 0.768 177.096 176.870 -0.903 0.000 1.048 232 L CA 0.190 54.521 54.840 -0.848 0.000 0.852 232 L CB 0.153 41.526 42.059 -1.144 0.000 1.128 232 L HN 0.116 nan 8.230 nan 0.000 0.482 233 F N 0.260 120.129 119.950 -0.135 0.000 2.522 233 F HA 0.390 4.918 4.527 0.001 0.000 0.324 233 F C -1.580 174.175 175.800 -0.076 0.000 1.077 233 F CA -2.232 55.713 58.000 -0.093 0.000 0.944 233 F CB 0.517 39.475 39.000 -0.070 0.000 1.175 233 F HN -0.270 nan 8.300 nan 0.000 0.468 234 P HA 0.002 nan 4.420 nan 0.000 0.227 234 P C -0.740 176.586 177.300 0.043 0.000 1.161 234 P CA 1.039 64.164 63.100 0.042 0.000 0.788 234 P CB 0.270 31.984 31.700 0.023 0.000 0.822 235 D N -1.823 118.615 120.400 0.063 0.000 2.677 235 D HA 0.447 5.087 4.640 0.001 0.000 0.298 235 D C -0.672 175.636 176.300 0.013 0.000 1.250 235 D CA -1.013 53.004 54.000 0.028 0.000 0.888 235 D CB 0.010 40.816 40.800 0.010 0.000 1.397 235 D HN -0.157 nan 8.370 nan 0.000 0.461 236 A N -0.065 122.746 122.820 -0.015 0.000 2.797 236 A HA 0.324 4.644 4.320 0.001 0.000 0.287 236 A C -0.233 177.306 177.584 -0.075 0.000 1.369 236 A CA -0.453 51.555 52.037 -0.049 0.000 0.968 236 A CB -1.473 17.510 19.000 -0.029 0.000 1.069 236 A HN 0.447 nan 8.150 nan 0.000 0.571 237 N N 0.000 118.654 118.700 -0.077 0.000 1.763 237 N HA 0.000 4.741 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 38.459 38.487 -0.048 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667