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 1gic_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 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 D N 1.523 121.926 120.400 0.004 0.000 2.283 2 D HA 0.579 5.219 4.640 0.000 0.000 0.248 2 D C 0.025 176.342 176.300 0.029 0.000 1.072 2 D CA 0.540 54.541 54.000 0.000 0.000 0.929 2 D CB 1.339 42.110 40.800 -0.048 0.000 1.182 2 D HN 0.399 nan 8.370 nan 0.000 0.433 3 T N 1.391 115.973 114.554 0.048 0.000 2.758 3 T HA 0.576 4.926 4.350 0.000 0.000 0.285 3 T C 0.181 174.929 174.700 0.080 0.000 0.981 3 T CA -0.420 61.728 62.100 0.081 0.000 0.965 3 T CB 0.521 69.445 68.868 0.095 0.000 0.927 3 T HN 0.132 nan 8.240 nan 0.000 0.448 4 I N 2.900 123.533 120.570 0.105 0.000 2.509 4 I HA 0.506 4.676 4.170 0.000 0.000 0.293 4 I C -0.718 175.500 176.117 0.169 0.000 1.020 4 I CA -0.835 60.520 61.300 0.093 0.000 1.088 4 I CB 2.135 40.078 38.000 -0.094 0.000 1.267 4 I HN 0.309 nan 8.210 nan 0.000 0.430 5 V N 5.626 125.632 119.914 0.153 0.000 2.448 5 V HA 0.896 5.016 4.120 0.000 0.000 0.295 5 V C -0.311 175.894 176.094 0.185 0.000 1.025 5 V CA -0.317 62.088 62.300 0.174 0.000 0.859 5 V CB 1.500 33.416 31.823 0.154 0.000 0.988 5 V HN 0.828 nan 8.190 nan 0.000 0.431 6 A N 4.362 127.314 122.820 0.220 0.000 2.539 6 A HA 0.890 5.210 4.320 0.000 0.000 0.296 6 A C -1.467 176.266 177.584 0.248 0.000 1.073 6 A CA -0.559 51.613 52.037 0.225 0.000 0.700 6 A CB 2.239 21.358 19.000 0.198 0.000 1.296 6 A HN 0.586 nan 8.150 nan 0.000 0.405 7 V N 2.468 122.556 119.914 0.289 0.000 2.350 7 V HA 0.380 4.500 4.120 0.000 0.000 0.285 7 V C -0.136 176.065 176.094 0.178 0.000 1.014 7 V CA -0.321 62.128 62.300 0.249 0.000 0.831 7 V CB 1.034 33.043 31.823 0.310 0.000 1.000 7 V HN 0.989 nan 8.190 nan 0.000 0.433 8 E N 5.327 125.592 120.200 0.109 0.000 2.214 8 E HA 0.684 5.034 4.350 0.000 0.000 0.274 8 E C -1.349 175.208 176.600 -0.071 0.000 0.977 8 E CA -0.972 55.457 56.400 0.048 0.000 0.827 8 E CB 1.974 31.723 29.700 0.081 0.000 1.130 8 E HN 0.361 nan 8.360 nan 0.000 0.394 9 L N 2.868 124.001 121.223 -0.150 0.000 2.387 9 L HA 0.242 4.582 4.340 0.000 0.000 0.259 9 L C -0.810 176.030 176.870 -0.049 0.000 1.050 9 L CA -0.352 54.265 54.840 -0.372 0.000 0.922 9 L CB 0.924 42.611 42.059 -0.619 0.000 1.280 9 L HN 0.601 nan 8.230 nan 0.000 0.449 10 D N 0.573 120.935 120.400 -0.064 0.000 2.313 10 D HA 0.165 4.805 4.640 0.000 0.000 0.239 10 D C 1.182 177.522 176.300 0.067 0.000 1.142 10 D CA 0.056 54.008 54.000 -0.079 0.000 0.847 10 D CB 1.477 42.034 40.800 -0.404 0.000 1.082 10 D HN 0.556 nan 8.370 nan 0.000 0.480 11 T N 1.053 115.728 114.554 0.202 0.000 3.044 11 T HA 0.048 4.398 4.350 0.000 0.000 0.250 11 T C 0.502 175.333 174.700 0.218 0.000 1.081 11 T CA 0.059 62.281 62.100 0.203 0.000 1.040 11 T CB -0.099 68.895 68.868 0.209 0.000 0.962 11 T HN 0.329 nan 8.240 nan 0.000 0.506 12 Y N 3.499 123.860 120.300 0.101 0.000 2.326 12 Y HA 0.480 5.030 4.550 0.000 0.000 0.331 12 Y C -2.839 173.145 175.900 0.140 0.000 0.962 12 Y CA -3.076 55.093 58.100 0.115 0.000 1.167 12 Y CB 2.033 40.571 38.460 0.129 0.000 1.148 12 Y HN -0.051 nan 8.280 nan 0.000 0.463 13 P HA 0.159 nan 4.420 nan 0.000 0.276 13 P C -1.346 175.829 177.300 -0.208 0.000 1.264 13 P CA -0.063 62.941 63.100 -0.160 0.000 0.769 13 P CB 0.614 32.207 31.700 -0.179 0.000 0.840 14 N N 1.565 120.263 118.700 -0.004 0.000 3.044 14 N HA 0.096 4.836 4.740 0.000 0.000 0.254 14 N C 1.267 176.772 175.510 -0.008 0.000 1.253 14 N CA -0.308 52.775 53.050 0.054 0.000 0.944 14 N CB 0.332 38.900 38.487 0.136 0.000 1.217 14 N HN 0.313 nan 8.380 nan 0.000 0.498 15 T N -2.583 111.940 114.554 -0.053 0.000 2.897 15 T HA -0.218 4.132 4.350 0.000 0.000 0.271 15 T C 1.314 175.986 174.700 -0.048 0.000 1.084 15 T CA 1.167 63.223 62.100 -0.074 0.000 1.123 15 T CB -0.125 68.691 68.868 -0.086 0.000 0.865 15 T HN 0.414 nan 8.240 nan 0.000 0.496 16 D N 2.597 122.985 120.400 -0.020 0.000 2.269 16 D HA -0.066 4.574 4.640 0.000 0.000 0.208 16 D C 1.596 177.886 176.300 -0.017 0.000 0.963 16 D CA 0.486 54.478 54.000 -0.013 0.000 0.864 16 D CB -0.522 40.281 40.800 0.005 0.000 0.936 16 D HN 0.739 nan 8.370 nan 0.000 0.505 17 I N -4.416 116.145 120.570 -0.016 0.000 3.856 17 I HA 0.616 4.786 4.170 0.000 0.000 0.333 17 I C 1.165 177.253 176.117 -0.048 0.000 1.525 17 I CA -0.260 61.025 61.300 -0.025 0.000 1.173 17 I CB 0.609 38.603 38.000 -0.009 0.000 1.175 17 I HN 0.019 nan 8.210 nan 0.000 0.424 18 G N 0.389 109.152 108.800 -0.062 0.000 2.175 18 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 18 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 18 G C -0.250 174.570 174.900 -0.133 0.000 0.982 18 G CA -0.041 45.006 45.100 -0.089 0.000 0.641 18 G HN 0.468 nan 8.290 nan 0.000 0.527 19 D N 2.069 122.388 120.400 -0.134 0.000 2.372 19 D HA 0.412 5.052 4.640 0.000 0.000 0.243 19 D C -1.334 174.752 176.300 -0.358 0.000 1.121 19 D CA -0.868 52.980 54.000 -0.254 0.000 0.898 19 D CB 1.039 41.783 40.800 -0.093 0.000 1.202 19 D HN 0.230 nan 8.370 nan 0.000 0.428 20 P HA -0.026 nan 4.420 nan 0.000 0.270 20 P C 0.126 177.050 177.300 -0.628 0.000 1.227 20 P CA -0.162 62.511 63.100 -0.712 0.000 0.788 20 P CB 0.407 31.455 31.700 -1.088 0.000 0.926 21 S N -0.241 115.115 115.700 -0.573 0.000 2.859 21 S HA 0.157 4.627 4.470 0.000 0.000 0.245 21 S C 0.019 174.533 174.600 -0.144 0.000 1.008 21 S CA -0.313 57.716 58.200 -0.285 0.000 1.089 21 S CB -1.445 61.666 63.200 -0.149 0.000 0.798 21 S HN 0.464 nan 8.310 nan 0.000 0.477 22 Y N -2.688 117.640 120.300 0.047 0.000 2.588 22 Y HA 0.762 5.312 4.550 0.000 0.000 0.343 22 Y C -3.233 172.795 175.900 0.214 0.000 1.065 22 Y CA -3.853 54.295 58.100 0.081 0.000 1.038 22 Y CB -0.195 38.308 38.460 0.072 0.000 1.297 22 Y HN -0.179 nan 8.280 nan 0.000 0.467 23 P HA 0.059 nan 4.420 nan 0.000 0.265 23 P C -0.745 176.897 177.300 0.568 0.000 1.187 23 P CA 1.075 64.366 63.100 0.318 0.000 0.766 23 P CB 0.416 32.162 31.700 0.077 0.000 0.820 24 H N 1.459 120.830 119.070 0.501 0.000 2.990 24 H HA 0.637 5.193 4.556 0.000 0.000 0.336 24 H C -0.526 174.997 175.328 0.325 0.000 1.306 24 H CA -1.216 55.105 56.048 0.455 0.000 1.118 24 H CB 1.066 31.029 29.762 0.336 0.000 1.856 24 H HN 0.343 nan 8.280 nan 0.000 0.538 25 I N -0.901 119.817 120.570 0.246 0.000 2.530 25 I HA 0.867 5.037 4.170 0.000 0.000 0.297 25 I C -0.212 175.996 176.117 0.151 0.000 1.011 25 I CA -0.882 60.429 61.300 0.018 0.000 1.107 25 I CB 2.248 40.161 38.000 -0.145 0.000 1.285 25 I HN 0.784 nan 8.210 nan 0.000 0.436 26 G N 5.389 114.261 108.800 0.121 0.000 2.690 26 G HA2 0.632 4.592 3.960 0.000 0.000 0.291 26 G HA3 0.632 4.592 3.960 0.000 0.000 0.291 26 G C -1.343 173.611 174.900 0.090 0.000 1.403 26 G CA -0.661 44.516 45.100 0.128 0.000 0.864 26 G HN 0.438 nan 8.290 nan 0.000 0.480 27 I N 1.650 122.248 120.570 0.047 0.000 2.339 27 I HA 0.334 4.504 4.170 0.000 0.000 0.290 27 I C -1.027 175.081 176.117 -0.014 0.000 0.994 27 I CA -0.967 60.362 61.300 0.048 0.000 1.191 27 I CB 1.358 39.375 38.000 0.028 0.000 1.343 27 I HN 0.264 nan 8.210 nan 0.000 0.458 28 D N 7.263 127.701 120.400 0.063 0.000 2.381 28 D HA 0.392 5.032 4.640 0.000 0.000 0.235 28 D C -0.073 176.285 176.300 0.096 0.000 1.068 28 D CA -0.198 53.834 54.000 0.053 0.000 0.832 28 D CB 2.179 43.080 40.800 0.168 0.000 1.101 28 D HN 0.143 nan 8.370 nan 0.000 0.515 29 I N 2.795 123.383 120.570 0.030 0.000 2.388 29 I HA 0.124 4.294 4.170 0.000 0.000 0.281 29 I C 0.830 176.993 176.117 0.076 0.000 1.046 29 I CA -0.454 60.899 61.300 0.089 0.000 1.187 29 I CB 0.505 38.562 38.000 0.095 0.000 1.351 29 I HN 0.408 nan 8.210 nan 0.000 0.472 30 K N 1.826 122.322 120.400 0.159 0.000 3.193 30 K HA -0.200 4.120 4.320 0.000 0.000 0.294 30 K C 0.240 176.860 176.600 0.034 0.000 1.185 30 K CA 0.888 57.284 56.287 0.182 0.000 0.866 30 K CB -1.045 31.523 32.500 0.113 0.000 1.227 30 K HN 0.646 nan 8.250 nan 0.000 0.467 31 S N -0.936 114.601 115.700 -0.272 0.000 2.543 31 S HA 0.386 4.856 4.470 0.000 0.000 0.274 31 S C 0.823 174.786 174.600 -1.062 0.000 1.149 31 S CA -0.364 57.434 58.200 -0.670 0.000 0.866 31 S CB 2.048 65.066 63.200 -0.305 0.000 1.111 31 S HN 0.094 nan 8.310 nan 0.000 0.457 32 V N 2.267 121.417 119.914 -1.273 0.000 2.913 32 V HA 0.150 4.270 4.120 0.000 0.000 0.260 32 V C 1.113 177.030 176.094 -0.297 0.000 1.098 32 V CA 0.963 62.835 62.300 -0.712 0.000 1.121 32 V CB -1.144 30.503 31.823 -0.294 0.000 0.714 32 V HN 0.692 nan 8.190 nan 0.000 0.487 33 R N 1.938 122.273 120.500 -0.276 0.000 2.325 33 R HA 0.322 4.662 4.340 0.000 0.000 0.323 33 R C 0.263 176.472 176.300 -0.151 0.000 1.177 33 R CA -0.071 55.932 56.100 -0.162 0.000 1.018 33 R CB 0.247 30.462 30.300 -0.141 0.000 1.070 33 R HN 0.383 nan 8.270 nan 0.000 0.495 34 S N 2.768 118.404 115.700 -0.107 0.000 2.561 34 S HA -0.037 4.433 4.470 0.000 0.000 0.294 34 S C 1.207 175.716 174.600 -0.151 0.000 1.294 34 S CA -0.170 57.970 58.200 -0.100 0.000 1.055 34 S CB 0.719 63.902 63.200 -0.029 0.000 0.819 34 S HN 0.455 nan 8.310 nan 0.000 0.503 35 K N 1.091 121.337 120.400 -0.257 0.000 2.296 35 K HA 0.119 4.439 4.320 0.000 0.000 0.200 35 K C 0.473 176.888 176.600 -0.308 0.000 1.048 35 K CA 0.864 56.914 56.287 -0.396 0.000 0.966 35 K CB -0.058 31.884 32.500 -0.931 0.000 0.754 35 K HN 0.539 nan 8.250 nan 0.000 0.466 36 K N 0.265 120.540 120.400 -0.208 0.000 2.543 36 K HA 0.174 4.494 4.320 0.000 0.000 0.255 36 K C -1.250 175.357 176.600 0.012 0.000 0.934 36 K CA -0.326 55.931 56.287 -0.050 0.000 0.810 36 K CB 1.629 34.143 32.500 0.023 0.000 1.315 36 K HN 0.011 nan 8.250 nan 0.000 0.433 37 T N -0.227 114.359 114.554 0.054 0.000 2.864 37 T HA 0.941 5.291 4.350 0.000 0.000 0.289 37 T C -1.022 173.770 174.700 0.153 0.000 1.082 37 T CA -0.806 61.361 62.100 0.112 0.000 1.009 37 T CB 1.791 70.707 68.868 0.079 0.000 1.234 37 T HN 0.698 nan 8.240 nan 0.000 0.526 38 A N 0.840 123.789 122.820 0.216 0.000 2.520 38 A HA 0.714 5.034 4.320 0.000 0.000 0.298 38 A C -0.569 177.192 177.584 0.296 0.000 1.051 38 A CA -1.001 51.158 52.037 0.203 0.000 0.690 38 A CB 1.491 20.578 19.000 0.144 0.000 1.281 38 A HN 1.027 nan 8.150 nan 0.000 0.402 39 K N 0.855 121.381 120.400 0.210 0.000 2.401 39 K HA 0.224 4.544 4.320 0.000 0.000 0.278 39 K C -1.125 175.635 176.600 0.267 0.000 1.018 39 K CA 0.114 56.478 56.287 0.128 0.000 0.981 39 K CB 0.460 32.766 32.500 -0.323 0.000 0.933 39 K HN 0.645 nan 8.250 nan 0.000 0.477 40 W N 4.548 125.920 121.300 0.121 0.000 2.538 40 W HA 0.320 4.980 4.660 0.000 0.000 0.322 40 W C -1.328 175.266 176.519 0.125 0.000 1.028 40 W CA -1.240 56.182 57.345 0.128 0.000 1.228 40 W CB 0.548 30.096 29.460 0.146 0.000 1.356 40 W HN 0.558 nan 8.180 nan 0.000 0.452 41 N N 6.265 124.981 118.700 0.027 0.000 2.868 41 N HA 0.091 4.831 4.740 0.000 0.000 0.252 41 N C 0.416 175.697 175.510 -0.381 0.000 1.130 41 N CA -0.292 52.666 53.050 -0.153 0.000 1.026 41 N CB 0.484 38.946 38.487 -0.042 0.000 1.335 41 N HN 0.301 nan 8.380 nan 0.000 0.516 42 M N 1.688 120.801 119.600 -0.812 0.000 2.252 42 M HA -0.024 4.456 4.480 0.000 0.000 0.348 42 M C -0.471 175.559 176.300 -0.450 0.000 1.334 42 M CA 0.695 55.452 55.300 -0.904 0.000 1.071 42 M CB 0.292 32.217 32.600 -1.125 0.000 1.763 42 M HN 0.431 nan 8.290 nan 0.000 0.452 43 Q N 3.991 123.500 119.800 -0.484 0.000 2.431 43 Q HA 0.226 4.566 4.340 0.000 0.000 0.249 43 Q C -0.564 175.279 176.000 -0.263 0.000 1.025 43 Q CA -0.521 54.972 55.803 -0.517 0.000 0.835 43 Q CB 0.822 28.992 28.738 -0.946 0.000 1.207 43 Q HN 0.581 nan 8.270 nan 0.000 0.490 44 N N 1.305 119.909 118.700 -0.159 0.000 2.411 44 N HA -0.023 4.717 4.740 0.000 0.000 0.265 44 N C 0.818 176.301 175.510 -0.045 0.000 1.266 44 N CA 1.790 54.802 53.050 -0.063 0.000 0.889 44 N CB 0.634 39.083 38.487 -0.064 0.000 1.069 44 N HN 0.897 nan 8.380 nan 0.000 0.476 45 G N 2.326 111.135 108.800 0.016 0.000 2.179 45 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 45 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 45 G C -0.083 174.831 174.900 0.024 0.000 0.977 45 G CA 0.257 45.370 45.100 0.023 0.000 0.641 45 G HN 0.595 nan 8.290 nan 0.000 0.533 46 K N 0.141 120.554 120.400 0.021 0.000 2.156 46 K HA 0.648 4.968 4.320 0.000 0.000 0.250 46 K C 0.160 176.857 176.600 0.162 0.000 0.955 46 K CA -0.825 55.489 56.287 0.044 0.000 0.855 46 K CB 2.447 34.903 32.500 -0.073 0.000 1.101 46 K HN 0.062 nan 8.250 nan 0.000 0.434 47 V N 1.691 121.664 119.914 0.099 0.000 2.455 47 V HA 0.316 4.436 4.120 0.000 0.000 0.273 47 V C 0.758 176.750 176.094 -0.170 0.000 1.045 47 V CA -0.234 62.037 62.300 -0.048 0.000 0.976 47 V CB 0.907 32.709 31.823 -0.035 0.000 0.993 47 V HN 0.893 nan 8.190 nan 0.000 0.475 48 G N 3.319 111.646 108.800 -0.790 0.000 2.568 48 G HA2 0.696 4.656 3.960 0.000 0.000 0.313 48 G HA3 0.696 4.656 3.960 0.000 0.000 0.313 48 G C -0.734 173.587 174.900 -0.966 0.000 1.227 48 G CA -0.494 43.943 45.100 -1.105 0.000 0.979 48 G HN 0.559 nan 8.290 nan 0.000 0.486 49 T N -0.099 114.159 114.554 -0.495 0.000 2.841 49 T HA 0.684 5.034 4.350 0.000 0.000 0.283 49 T C -0.269 174.251 174.700 -0.299 0.000 1.000 49 T CA -0.154 61.747 62.100 -0.332 0.000 0.977 49 T CB 1.721 70.407 68.868 -0.303 0.000 0.979 49 T HN 0.942 nan 8.240 nan 0.000 0.446 50 A N 2.820 125.323 122.820 -0.527 0.000 2.343 50 A HA 0.726 5.046 4.320 0.000 0.000 0.316 50 A C -0.972 176.250 177.584 -0.602 0.000 1.104 50 A CA -0.724 50.939 52.037 -0.623 0.000 0.768 50 A CB 0.811 19.123 19.000 -1.146 0.000 1.213 50 A HN 0.890 nan 8.150 nan 0.000 0.456 51 H N 1.852 120.803 119.070 -0.199 0.000 2.609 51 H HA 0.530 5.086 4.556 0.000 0.000 0.344 51 H C -1.421 173.859 175.328 -0.080 0.000 1.040 51 H CA -0.296 55.686 56.048 -0.110 0.000 1.216 51 H CB 1.662 31.378 29.762 -0.077 0.000 1.529 51 H HN 0.494 nan 8.280 nan 0.000 0.519 52 I N 4.925 125.524 120.570 0.049 0.000 2.465 52 I HA 0.325 4.495 4.170 0.000 0.000 0.291 52 I C 0.145 176.279 176.117 0.028 0.000 1.014 52 I CA -0.471 60.865 61.300 0.060 0.000 1.093 52 I CB 1.726 39.769 38.000 0.072 0.000 1.267 52 I HN 0.415 nan 8.210 nan 0.000 0.431 53 I N 3.015 123.556 120.570 -0.048 0.000 2.865 53 I HA 0.719 4.889 4.170 0.000 0.000 0.302 53 I C -1.731 174.219 176.117 -0.279 0.000 1.140 53 I CA -1.064 60.118 61.300 -0.196 0.000 1.021 53 I CB 2.538 40.460 38.000 -0.131 0.000 1.233 53 I HN 0.596 nan 8.210 nan 0.000 0.427 54 Y N 4.317 124.235 120.300 -0.636 0.000 2.521 54 Y HA 0.490 5.040 4.550 0.000 0.000 0.328 54 Y C -1.993 173.690 175.900 -0.360 0.000 1.151 54 Y CA -0.653 57.130 58.100 -0.528 0.000 1.054 54 Y CB 1.854 39.852 38.460 -0.771 0.000 1.338 54 Y HN 0.881 nan 8.280 nan 0.000 0.453 55 N N 2.266 120.399 118.700 -0.944 0.000 2.308 55 N HA 0.179 4.919 4.740 0.000 0.000 0.283 55 N C -0.570 174.452 175.510 -0.814 0.000 1.105 55 N CA -0.126 52.574 53.050 -0.583 0.000 0.840 55 N CB 1.954 40.250 38.487 -0.317 0.000 1.633 55 N HN 0.639 nan 8.380 nan 0.000 0.476 56 S N 0.572 116.052 115.700 -0.367 0.000 2.507 56 S HA -0.056 4.414 4.470 0.000 0.000 0.235 56 S C 1.462 175.961 174.600 -0.169 0.000 0.988 56 S CA 0.527 58.615 58.200 -0.186 0.000 0.944 56 S CB -0.290 62.932 63.200 0.036 0.000 0.762 56 S HN 0.381 nan 8.310 nan 0.000 0.526 57 V N 2.227 122.033 119.914 -0.181 0.000 2.346 57 V HA -0.065 4.055 4.120 0.000 0.000 0.244 57 V C 2.179 178.183 176.094 -0.149 0.000 1.037 57 V CA 1.843 64.065 62.300 -0.130 0.000 1.029 57 V CB -0.479 31.277 31.823 -0.112 0.000 0.663 57 V HN 0.455 nan 8.190 nan 0.000 0.454 58 D N -0.386 119.891 120.400 -0.205 0.000 2.271 58 D HA 0.013 4.653 4.640 0.000 0.000 0.206 58 D C 0.819 177.005 176.300 -0.190 0.000 0.967 58 D CA 0.199 54.089 54.000 -0.182 0.000 0.867 58 D CB -0.071 40.618 40.800 -0.185 0.000 0.960 58 D HN 0.389 nan 8.370 nan 0.000 0.509 59 K N 0.449 120.668 120.400 -0.301 0.000 3.257 59 K HA -0.245 4.075 4.320 0.000 0.000 0.270 59 K C -0.020 176.548 176.600 -0.054 0.000 0.984 59 K CA 0.240 56.417 56.287 -0.184 0.000 0.739 59 K CB -1.104 31.378 32.500 -0.029 0.000 1.351 59 K HN 0.060 nan 8.250 nan 0.000 0.463 60 R N 1.437 121.852 120.500 -0.143 0.000 2.451 60 R HA 0.365 4.705 4.340 0.000 0.000 0.307 60 R C -1.446 174.924 176.300 0.117 0.000 0.965 60 R CA -0.845 55.248 56.100 -0.010 0.000 0.865 60 R CB 0.963 31.215 30.300 -0.080 0.000 1.174 60 R HN 0.188 nan 8.270 nan 0.000 0.455 61 L N 3.404 124.792 121.223 0.274 0.000 2.257 61 L HA 0.567 4.907 4.340 0.000 0.000 0.290 61 L C -1.108 175.873 176.870 0.186 0.000 1.044 61 L CA 0.505 55.528 54.840 0.304 0.000 0.810 61 L CB 1.469 43.733 42.059 0.341 0.000 1.193 61 L HN 0.698 nan 8.230 nan 0.000 0.425 62 S N 3.577 119.343 115.700 0.111 0.000 2.532 62 S HA 0.960 5.430 4.470 0.000 0.000 0.301 62 S C -0.725 173.921 174.600 0.076 0.000 1.083 62 S CA -0.400 57.849 58.200 0.080 0.000 1.025 62 S CB 1.802 65.019 63.200 0.029 0.000 1.056 62 S HN 0.921 nan 8.310 nan 0.000 0.494 63 A N 1.818 124.679 122.820 0.068 0.000 2.486 63 A HA 0.814 5.134 4.320 0.000 0.000 0.300 63 A C -1.359 176.237 177.584 0.020 0.000 1.048 63 A CA -0.632 51.433 52.037 0.047 0.000 0.696 63 A CB 1.237 20.268 19.000 0.053 0.000 1.278 63 A HN 0.607 nan 8.150 nan 0.000 0.405 64 V N 1.456 121.378 119.914 0.013 0.000 2.656 64 V HA 0.661 4.781 4.120 0.000 0.000 0.307 64 V C -0.663 175.410 176.094 -0.035 0.000 1.051 64 V CA -0.614 61.697 62.300 0.018 0.000 0.893 64 V CB 1.701 33.565 31.823 0.067 0.000 0.999 64 V HN 0.715 nan 8.190 nan 0.000 0.426 65 V N 3.685 123.559 119.914 -0.066 0.000 2.525 65 V HA 0.751 4.871 4.120 0.000 0.000 0.299 65 V C -0.102 175.981 176.094 -0.020 0.000 1.034 65 V CA -0.219 62.001 62.300 -0.134 0.000 0.863 65 V CB 1.952 33.557 31.823 -0.364 0.000 0.999 65 V HN 1.076 nan 8.190 nan 0.000 0.423 66 S N 3.990 119.658 115.700 -0.053 0.000 2.667 66 S HA 0.884 5.354 4.470 0.000 0.000 0.292 66 S C -1.535 172.964 174.600 -0.168 0.000 1.126 66 S CA -0.824 57.377 58.200 0.002 0.000 0.881 66 S CB 2.138 65.374 63.200 0.061 0.000 1.132 66 S HN 0.394 nan 8.310 nan 0.000 0.492 67 Y N -0.024 120.335 120.300 0.097 0.000 2.512 67 Y HA 0.550 5.100 4.550 0.000 0.000 0.348 67 Y C -2.672 173.248 175.900 0.034 0.000 0.990 67 Y CA -2.149 55.980 58.100 0.048 0.000 1.033 67 Y CB 1.576 40.074 38.460 0.063 0.000 1.259 67 Y HN 0.492 nan 8.280 nan 0.000 0.461 68 P HA -0.050 nan 4.420 nan 0.000 0.258 68 P C -0.579 176.781 177.300 0.100 0.000 1.172 68 P CA 0.551 63.714 63.100 0.106 0.000 0.762 68 P CB 0.025 31.773 31.700 0.079 0.000 0.764 69 N N 1.250 119.998 118.700 0.079 0.000 2.666 69 N HA -0.149 4.591 4.740 0.000 0.000 0.274 69 N C -0.693 174.857 175.510 0.067 0.000 1.043 69 N CA 0.249 53.336 53.050 0.062 0.000 0.782 69 N CB -1.329 37.182 38.487 0.040 0.000 0.912 69 N HN 0.482 nan 8.380 nan 0.000 0.556 70 A N 0.538 123.415 122.820 0.095 0.000 2.606 70 A HA 0.555 4.875 4.320 0.000 0.000 0.293 70 A C -1.126 176.529 177.584 0.119 0.000 1.082 70 A CA -0.847 51.253 52.037 0.104 0.000 0.685 70 A CB 1.410 20.502 19.000 0.153 0.000 1.284 70 A HN 0.291 nan 8.150 nan 0.000 0.408 71 D N 1.720 122.185 120.400 0.108 0.000 2.372 71 D HA 0.447 5.087 4.640 0.000 0.000 0.243 71 D C 0.728 177.118 176.300 0.150 0.000 1.121 71 D CA 0.634 54.697 54.000 0.104 0.000 0.898 71 D CB 1.098 41.946 40.800 0.079 0.000 1.202 71 D HN 0.589 nan 8.370 nan 0.000 0.428 72 S N -0.119 115.655 115.700 0.124 0.000 2.646 72 S HA 0.751 5.221 4.470 0.000 0.000 0.276 72 S C -0.231 174.450 174.600 0.134 0.000 1.222 72 S CA -1.054 57.227 58.200 0.135 0.000 1.014 72 S CB 1.701 64.956 63.200 0.091 0.000 0.991 72 S HN 0.483 nan 8.310 nan 0.000 0.533 73 A N 1.413 124.320 122.820 0.145 0.000 2.324 73 A HA 0.757 5.077 4.320 0.000 0.000 0.330 73 A C -0.038 177.585 177.584 0.065 0.000 1.165 73 A CA -0.667 51.448 52.037 0.130 0.000 0.813 73 A CB 0.822 19.934 19.000 0.187 0.000 1.197 73 A HN 0.793 nan 8.150 nan 0.000 0.484 74 T N 0.798 115.390 114.554 0.062 0.000 2.893 74 T HA 0.603 4.953 4.350 0.000 0.000 0.293 74 T C -1.284 173.452 174.700 0.061 0.000 1.027 74 T CA -0.425 61.703 62.100 0.047 0.000 0.988 74 T CB 1.583 70.477 68.868 0.042 0.000 1.043 74 T HN 1.068 nan 8.240 nan 0.000 0.461 75 V N 1.971 121.923 119.914 0.063 0.000 2.888 75 V HA 0.820 4.940 4.120 0.000 0.000 0.309 75 V C -1.415 174.739 176.094 0.100 0.000 1.114 75 V CA -0.276 62.075 62.300 0.086 0.000 0.940 75 V CB 2.388 34.264 31.823 0.088 0.000 1.021 75 V HN 0.979 nan 8.190 nan 0.000 0.426 76 S N 5.018 120.793 115.700 0.125 0.000 2.546 76 S HA 0.784 5.254 4.470 0.000 0.000 0.274 76 S C -1.904 172.837 174.600 0.236 0.000 1.121 76 S CA -0.478 57.808 58.200 0.143 0.000 0.887 76 S CB 1.863 65.114 63.200 0.086 0.000 1.094 76 S HN 0.864 nan 8.310 nan 0.000 0.474 77 Y N 1.288 121.632 120.300 0.074 0.000 2.479 77 Y HA 0.368 4.918 4.550 0.000 0.000 0.338 77 Y C -1.718 174.232 175.900 0.083 0.000 1.055 77 Y CA -0.950 57.194 58.100 0.074 0.000 1.023 77 Y CB 1.308 39.819 38.460 0.085 0.000 1.287 77 Y HN 0.575 nan 8.280 nan 0.000 0.447 78 D N 4.926 124.987 120.400 -0.564 0.000 2.295 78 D HA 0.416 5.056 4.640 0.000 0.000 0.248 78 D C -1.074 174.930 176.300 -0.493 0.000 1.154 78 D CA 0.333 54.110 54.000 -0.371 0.000 0.857 78 D CB 1.964 42.597 40.800 -0.278 0.000 1.117 78 D HN 0.354 nan 8.370 nan 0.000 0.468 79 V N 2.274 122.120 119.914 -0.113 0.000 2.891 79 V HA 0.172 4.292 4.120 0.000 0.000 0.304 79 V C -1.697 174.476 176.094 0.132 0.000 1.171 79 V CA -0.837 61.474 62.300 0.018 0.000 0.943 79 V CB 2.616 34.552 31.823 0.187 0.000 1.037 79 V HN 0.332 nan 8.190 nan 0.000 0.427 80 D N 5.162 125.605 120.400 0.072 0.000 2.428 80 D HA 0.267 4.907 4.640 0.000 0.000 0.221 80 D C 0.757 177.072 176.300 0.024 0.000 1.123 80 D CA -0.273 53.772 54.000 0.075 0.000 0.869 80 D CB 1.613 42.407 40.800 -0.008 0.000 1.032 80 D HN 0.406 nan 8.370 nan 0.000 0.506 81 L N 3.233 124.477 121.223 0.035 0.000 2.362 81 L HA -0.075 4.265 4.340 0.000 0.000 0.219 81 L C 1.483 178.251 176.870 -0.170 0.000 1.134 81 L CA 1.182 55.982 54.840 -0.066 0.000 0.807 81 L CB -0.337 41.585 42.059 -0.228 0.000 0.927 81 L HN 0.406 nan 8.230 nan 0.000 0.447 82 D N -0.810 119.366 120.400 -0.373 0.000 2.264 82 D HA -0.109 4.531 4.640 0.000 0.000 0.208 82 D C 1.352 177.262 176.300 -0.650 0.000 0.966 82 D CA 0.689 54.063 54.000 -1.043 0.000 0.864 82 D CB -0.122 40.066 40.800 -1.019 0.000 0.933 82 D HN 0.343 nan 8.370 nan 0.000 0.499 83 N N -0.223 118.308 118.700 -0.280 0.000 2.336 83 N HA 0.014 4.754 4.740 0.000 0.000 0.189 83 N C 1.395 176.886 175.510 -0.031 0.000 1.113 83 N CA 0.101 53.069 53.050 -0.137 0.000 0.858 83 N CB 1.118 39.557 38.487 -0.079 0.000 0.970 83 N HN 0.106 nan 8.380 nan 0.000 0.471 84 V N -0.124 119.789 119.914 -0.000 0.000 3.013 84 V HA 0.250 4.370 4.120 0.000 0.000 0.238 84 V C 0.843 177.017 176.094 0.134 0.000 1.161 84 V CA 0.346 62.689 62.300 0.072 0.000 1.170 84 V CB 0.559 32.431 31.823 0.082 0.000 0.917 84 V HN 0.032 nan 8.190 nan 0.000 0.478 85 L N 2.389 123.727 121.223 0.191 0.000 2.360 85 L HA 0.435 4.775 4.340 0.000 0.000 0.271 85 L C -2.170 174.994 176.870 0.490 0.000 1.057 85 L CA -1.839 53.178 54.840 0.295 0.000 0.803 85 L CB 1.332 43.566 42.059 0.291 0.000 1.207 85 L HN 0.088 nan 8.230 nan 0.000 0.445 86 P HA -0.016 nan 4.420 nan 0.000 0.271 86 P C 0.097 177.429 177.300 0.053 0.000 1.233 86 P CA -0.111 63.148 63.100 0.265 0.000 0.789 86 P CB 0.894 32.685 31.700 0.152 0.000 0.951 87 E N 0.327 120.285 120.200 -0.404 0.000 2.077 87 E HA -0.140 4.210 4.350 0.000 0.000 0.193 87 E C -0.170 176.065 176.600 -0.608 0.000 0.989 87 E CA 1.168 56.913 56.400 -1.092 0.000 0.800 87 E CB 0.007 29.162 29.700 -0.909 0.000 0.746 87 E HN 0.448 nan 8.360 nan 0.000 0.452 88 W N -0.375 120.796 121.300 -0.215 0.000 2.478 88 W HA 0.496 5.157 4.660 0.000 0.000 0.318 88 W C -0.416 176.063 176.519 -0.067 0.000 1.062 88 W CA -0.572 56.692 57.345 -0.134 0.000 1.210 88 W CB 1.337 30.689 29.460 -0.179 0.000 1.325 88 W HN -0.269 nan 8.180 nan 0.000 0.496 89 V N 2.853 122.870 119.914 0.172 0.000 3.165 89 V HA 0.606 4.726 4.120 0.000 0.000 0.309 89 V C -0.927 175.207 176.094 0.066 0.000 1.267 89 V CA -1.351 61.002 62.300 0.089 0.000 1.067 89 V CB 2.724 34.577 31.823 0.049 0.000 1.082 89 V HN 0.489 nan 8.190 nan 0.000 0.451 90 R N -0.062 120.431 120.500 -0.012 0.000 2.744 90 R HA 0.776 5.116 4.340 0.000 0.000 0.279 90 R C -1.485 174.695 176.300 -0.200 0.000 0.977 90 R CA -0.488 55.578 56.100 -0.056 0.000 0.906 90 R CB 2.225 32.490 30.300 -0.060 0.000 1.197 90 R HN 0.635 nan 8.270 nan 0.000 0.463 91 V N -0.600 119.161 119.914 -0.253 0.000 2.667 91 V HA 1.028 5.148 4.120 0.000 0.000 0.308 91 V C -0.020 175.828 176.094 -0.409 0.000 1.048 91 V CA -0.400 61.616 62.300 -0.473 0.000 0.928 91 V CB 1.643 33.166 31.823 -0.500 0.000 1.004 91 V HN 0.902 nan 8.190 nan 0.000 0.444 92 G N 1.966 110.209 108.800 -0.929 0.000 2.606 92 G HA2 0.630 4.590 3.960 0.000 0.000 0.300 92 G HA3 0.630 4.590 3.960 0.000 0.000 0.300 92 G C -1.988 172.376 174.900 -0.893 0.000 1.360 92 G CA -1.007 43.647 45.100 -0.744 0.000 0.783 92 G HN 0.848 nan 8.290 nan 0.000 0.484 93 L N 0.563 121.455 121.223 -0.550 0.000 2.365 93 L HA 0.761 5.101 4.340 0.000 0.000 0.273 93 L C -0.013 176.830 176.870 -0.044 0.000 1.000 93 L CA -0.821 53.752 54.840 -0.445 0.000 0.819 93 L CB 2.179 43.769 42.059 -0.781 0.000 1.284 93 L HN 0.562 nan 8.230 nan 0.000 0.418 94 S N 1.523 117.220 115.700 -0.005 0.000 2.570 94 S HA 0.960 5.430 4.470 0.000 0.000 0.286 94 S C -1.183 173.351 174.600 -0.110 0.000 1.099 94 S CA -0.221 57.939 58.200 -0.066 0.000 0.913 94 S CB 2.012 65.087 63.200 -0.209 0.000 1.085 94 S HN 0.775 nan 8.310 nan 0.000 0.480 95 A N 1.656 124.414 122.820 -0.104 0.000 2.610 95 A HA 0.887 5.207 4.320 0.000 0.000 0.291 95 A C -0.865 176.683 177.584 -0.061 0.000 1.086 95 A CA -0.384 51.611 52.037 -0.070 0.000 0.677 95 A CB 1.211 20.177 19.000 -0.056 0.000 1.278 95 A HN 1.650 nan 8.150 nan 0.000 0.414 96 S N -0.724 114.956 115.700 -0.033 0.000 2.588 96 S HA 0.907 5.377 4.470 0.000 0.000 0.269 96 S C -0.494 174.098 174.600 -0.015 0.000 1.157 96 S CA 0.048 58.228 58.200 -0.033 0.000 0.824 96 S CB 1.362 64.538 63.200 -0.039 0.000 1.126 96 S HN 2.204 nan 8.310 nan 0.000 0.464 97 T N -2.114 112.422 114.554 -0.029 0.000 2.887 97 T HA 0.929 5.279 4.350 0.000 0.000 0.292 97 T C 0.373 175.030 174.700 -0.071 0.000 1.087 97 T CA -0.205 61.873 62.100 -0.035 0.000 1.009 97 T CB 1.316 70.167 68.868 -0.027 0.000 1.203 97 T HN 1.350 nan 8.240 nan 0.000 0.518 98 G N -0.217 108.510 108.800 -0.121 0.000 3.324 98 G HA2 0.444 4.404 3.960 0.000 0.000 0.188 98 G HA3 0.444 4.404 3.960 0.000 0.000 0.188 98 G C 0.296 175.050 174.900 -0.243 0.000 1.384 98 G CA -0.091 44.912 45.100 -0.162 0.000 0.841 98 G HN 0.738 nan 8.290 nan 0.000 0.758 99 L N -0.456 120.523 121.223 -0.407 0.000 2.179 99 L HA 0.415 4.755 4.340 0.000 0.000 0.208 99 L C 0.254 176.671 176.870 -0.755 0.000 1.096 99 L CA 0.653 55.135 54.840 -0.597 0.000 0.779 99 L CB -0.501 41.082 42.059 -0.792 0.000 0.922 99 L HN 0.306 nan 8.230 nan 0.000 0.443 100 Y N 0.613 120.800 120.300 -0.187 0.000 2.488 100 Y HA 0.557 5.107 4.550 0.000 0.000 0.325 100 Y C 0.389 176.231 175.900 -0.097 0.000 1.204 100 Y CA -1.235 56.784 58.100 -0.134 0.000 1.229 100 Y CB 0.796 39.132 38.460 -0.207 0.000 1.274 100 Y HN -0.033 nan 8.280 nan 0.000 0.493 101 K N 0.194 120.655 120.400 0.102 0.000 2.466 101 K HA 0.719 5.039 4.320 0.000 0.000 0.277 101 K C -1.636 175.012 176.600 0.080 0.000 1.039 101 K CA -0.895 55.426 56.287 0.056 0.000 0.904 101 K CB 3.181 35.693 32.500 0.021 0.000 1.506 101 K HN 0.840 nan 8.250 nan 0.000 0.441 102 E N -0.505 119.733 120.200 0.065 0.000 2.422 102 E HA 0.220 4.571 4.350 0.000 0.000 0.280 102 E C -1.337 175.302 176.600 0.065 0.000 1.091 102 E CA -0.968 55.477 56.400 0.075 0.000 0.849 102 E CB 1.155 30.917 29.700 0.102 0.000 1.353 102 E HN 0.682 nan 8.360 nan 0.000 0.449 103 T N -0.162 114.437 114.554 0.074 0.000 2.889 103 T HA 0.426 4.776 4.350 0.000 0.000 0.291 103 T C -0.128 174.628 174.700 0.093 0.000 0.995 103 T CA -0.857 61.283 62.100 0.067 0.000 1.092 103 T CB 0.491 69.400 68.868 0.068 0.000 0.954 103 T HN 0.414 nan 8.240 nan 0.000 0.506 104 N N 2.619 121.361 118.700 0.070 0.000 2.918 104 N HA 0.220 4.960 4.740 0.000 0.000 0.270 104 N C -0.805 174.745 175.510 0.066 0.000 1.536 104 N CA -0.328 52.772 53.050 0.083 0.000 0.877 104 N CB 1.297 39.805 38.487 0.035 0.000 1.190 104 N HN 0.656 nan 8.380 nan 0.000 0.492 105 T N 1.468 116.088 114.554 0.110 0.000 2.817 105 T HA 0.395 4.745 4.350 0.000 0.000 0.293 105 T C 0.600 175.380 174.700 0.132 0.000 0.964 105 T CA -0.218 61.932 62.100 0.084 0.000 1.085 105 T CB 1.358 70.280 68.868 0.091 0.000 0.921 105 T HN 0.088 nan 8.240 nan 0.000 0.502 106 I N 4.271 124.874 120.570 0.055 0.000 2.362 106 I HA 0.249 4.419 4.170 0.000 0.000 0.289 106 I C 0.406 176.643 176.117 0.199 0.000 0.994 106 I CA -0.630 60.749 61.300 0.132 0.000 1.158 106 I CB 1.500 39.479 38.000 -0.035 0.000 1.315 106 I HN 0.558 nan 8.210 nan 0.000 0.451 107 L N 4.528 125.940 121.223 0.315 0.000 2.463 107 L HA 0.130 4.470 4.340 0.000 0.000 0.219 107 L C 0.738 177.901 176.870 0.488 0.000 1.088 107 L CA 0.621 55.670 54.840 0.349 0.000 0.849 107 L CB -0.096 42.095 42.059 0.220 0.000 1.012 107 L HN 0.784 nan 8.230 nan 0.000 0.468 108 S N -2.700 113.326 115.700 0.544 0.000 2.552 108 S HA 0.544 5.014 4.470 0.000 0.000 0.272 108 S C -2.100 172.920 174.600 0.701 0.000 1.150 108 S CA -0.778 57.734 58.200 0.520 0.000 0.849 108 S CB 1.611 64.995 63.200 0.306 0.000 1.113 108 S HN 0.090 nan 8.310 nan 0.000 0.458 109 W N 2.440 124.018 121.300 0.463 0.000 3.615 109 W HA 0.689 5.349 4.660 0.000 0.000 0.319 109 W C -1.442 175.292 176.519 0.359 0.000 1.172 109 W CA -0.238 57.411 57.345 0.507 0.000 1.240 109 W CB 1.449 31.328 29.460 0.699 0.000 1.313 109 W HN 1.325 nan 8.180 nan 0.000 0.487 110 S N 4.402 120.257 115.700 0.259 0.000 2.595 110 S HA 0.896 5.366 4.470 0.000 0.000 0.281 110 S C -1.589 172.832 174.600 -0.300 0.000 1.117 110 S CA -0.688 57.377 58.200 -0.225 0.000 0.873 110 S CB 2.868 66.036 63.200 -0.053 0.000 1.108 110 S HN 0.694 nan 8.310 nan 0.000 0.477 111 F N 0.235 119.595 119.950 -0.984 0.000 2.619 111 F HA 0.703 5.230 4.527 0.000 0.000 0.308 111 F C -1.426 174.066 175.800 -0.512 0.000 1.097 111 F CA -0.012 57.541 58.000 -0.747 0.000 0.953 111 F CB 2.177 40.494 39.000 -1.138 0.000 1.287 111 F HN 0.757 nan 8.300 nan 0.000 0.446 112 T N 3.192 117.178 114.554 -0.947 0.000 2.991 112 T HA 0.571 4.921 4.350 0.000 0.000 0.303 112 T C -1.461 172.811 174.700 -0.714 0.000 1.015 112 T CA -0.822 60.942 62.100 -0.560 0.000 1.007 112 T CB 1.447 70.173 68.868 -0.237 0.000 1.034 112 T HN 0.665 nan 8.240 nan 0.000 0.446 113 S N 2.928 118.390 115.700 -0.397 0.000 2.526 113 S HA 0.841 5.311 4.470 0.000 0.000 0.293 113 S C -1.120 173.462 174.600 -0.031 0.000 1.092 113 S CA -1.147 56.968 58.200 -0.142 0.000 0.980 113 S CB 2.198 65.440 63.200 0.071 0.000 1.048 113 S HN 0.581 nan 8.310 nan 0.000 0.483 114 K N 1.225 121.626 120.400 0.002 0.000 2.469 114 K HA 0.571 4.891 4.320 0.000 0.000 0.254 114 K C -1.621 174.985 176.600 0.010 0.000 0.939 114 K CA -0.622 55.665 56.287 0.000 0.000 0.812 114 K CB 2.157 34.645 32.500 -0.021 0.000 1.301 114 K HN 0.555 nan 8.250 nan 0.000 0.433 115 L N 3.057 124.278 121.223 -0.003 0.000 2.377 115 L HA 0.408 4.748 4.340 0.000 0.000 0.270 115 L C -0.824 176.040 176.870 -0.011 0.000 0.991 115 L CA -0.724 54.103 54.840 -0.021 0.000 0.851 115 L CB 1.487 43.498 42.059 -0.080 0.000 1.218 115 L HN 0.419 nan 8.230 nan 0.000 0.420 116 K N 2.323 122.719 120.400 -0.007 0.000 2.266 116 K HA 0.322 4.642 4.320 0.000 0.000 0.274 116 K C -0.087 176.511 176.600 -0.003 0.000 1.090 116 K CA -0.135 56.150 56.287 -0.003 0.000 0.925 116 K CB 1.802 34.297 32.500 -0.008 0.000 1.225 116 K HN 0.392 nan 8.250 nan 0.000 0.458 117 S N 1.742 117.443 115.700 0.002 0.000 2.669 117 S HA 0.008 4.479 4.470 0.000 0.000 0.270 117 S C 1.387 175.989 174.600 0.003 0.000 1.225 117 S CA -0.419 57.783 58.200 0.005 0.000 0.991 117 S CB 0.518 63.725 63.200 0.012 0.000 0.987 117 S HN 0.819 nan 8.310 nan 0.000 0.552 118 N N 1.818 120.521 118.700 0.005 0.000 2.112 118 N HA -0.216 4.524 4.740 0.000 0.000 0.200 118 N C 0.395 175.901 175.510 -0.007 0.000 1.011 118 N CA 2.025 55.076 53.050 0.001 0.000 0.891 118 N CB -1.099 37.394 38.487 0.009 0.000 1.060 118 N HN 0.466 nan 8.380 nan 0.000 0.478 119 S N -0.759 114.942 115.700 0.002 0.000 2.531 119 S HA 0.115 4.585 4.470 0.000 0.000 0.279 119 S C 0.321 174.914 174.600 -0.012 0.000 1.305 119 S CA -0.413 57.787 58.200 0.001 0.000 1.058 119 S CB 0.919 64.131 63.200 0.019 0.000 0.899 119 S HN 0.472 nan 8.310 nan 0.000 0.493 120 T N 2.829 117.354 114.554 -0.049 0.000 2.750 120 T HA -0.070 4.280 4.350 0.000 0.000 0.277 120 T C 0.615 175.282 174.700 -0.056 0.000 0.996 120 T CA 0.551 62.560 62.100 -0.151 0.000 1.195 120 T CB -0.892 67.844 68.868 -0.219 0.000 0.963 120 T HN 0.869 nan 8.240 nan 0.000 0.516 121 H N 0.405 119.474 119.070 -0.001 0.000 3.415 121 H HA -0.111 4.445 4.556 0.000 0.000 0.213 121 H C -0.128 175.201 175.328 0.003 0.000 1.091 121 H CA 1.047 57.094 56.048 -0.001 0.000 1.182 121 H CB -1.511 28.250 29.762 -0.001 0.000 1.160 121 H HN 0.645 nan 8.280 nan 0.000 0.319 122 E N 1.734 121.988 120.200 0.091 0.000 1.892 122 E HA 0.208 4.558 4.350 0.000 0.000 0.271 122 E C 0.310 176.938 176.600 0.047 0.000 1.146 122 E CA 0.066 56.505 56.400 0.065 0.000 1.096 122 E CB 0.597 30.328 29.700 0.052 0.000 1.155 122 E HN 0.286 nan 8.360 nan 0.000 0.458 123 T N 1.931 116.514 114.554 0.048 0.000 2.837 123 T HA 0.355 4.705 4.350 0.000 0.000 0.285 123 T C -0.211 174.511 174.700 0.037 0.000 0.984 123 T CA -0.660 61.460 62.100 0.033 0.000 1.049 123 T CB 0.382 69.268 68.868 0.029 0.000 0.947 123 T HN 0.278 nan 8.240 nan 0.000 0.472 124 N N 2.248 120.969 118.700 0.034 0.000 2.362 124 N HA 0.683 5.423 4.740 0.000 0.000 0.298 124 N C -1.238 174.299 175.510 0.045 0.000 1.048 124 N CA -0.790 52.291 53.050 0.052 0.000 0.858 124 N CB 1.860 40.385 38.487 0.064 0.000 1.218 124 N HN 0.803 nan 8.380 nan 0.000 0.488 125 A N 1.701 124.557 122.820 0.061 0.000 2.572 125 A HA 0.702 5.022 4.320 0.000 0.000 0.295 125 A C -1.892 175.745 177.584 0.089 0.000 1.072 125 A CA -0.488 51.580 52.037 0.053 0.000 0.691 125 A CB 1.607 20.621 19.000 0.023 0.000 1.291 125 A HN 0.533 nan 8.150 nan 0.000 0.404 126 L N 1.180 122.459 121.223 0.093 0.000 2.436 126 L HA 0.825 5.165 4.340 0.000 0.000 0.268 126 L C -1.283 175.641 176.870 0.091 0.000 0.974 126 L CA -0.071 54.852 54.840 0.138 0.000 0.826 126 L CB 2.116 44.315 42.059 0.233 0.000 1.291 126 L HN 0.973 nan 8.230 nan 0.000 0.406 127 H N 4.127 123.167 119.070 -0.050 0.000 2.856 127 H HA 0.698 5.254 4.556 0.000 0.000 0.355 127 H C -1.830 173.382 175.328 -0.192 0.000 1.079 127 H CA -0.690 55.245 56.048 -0.189 0.000 1.240 127 H CB 1.264 30.927 29.762 -0.165 0.000 1.701 127 H HN 0.483 nan 8.280 nan 0.000 0.527 128 F N 3.055 122.382 119.950 -1.038 0.000 2.576 128 F HA 0.656 5.183 4.527 0.000 0.000 0.313 128 F C -1.411 173.677 175.800 -1.187 0.000 1.078 128 F CA -1.362 55.991 58.000 -1.077 0.000 0.921 128 F CB 1.779 40.025 39.000 -1.257 0.000 1.232 128 F HN 0.544 nan 8.300 nan 0.000 0.459 129 M N 3.747 122.893 119.600 -0.756 0.000 2.224 129 M HA 0.600 5.080 4.480 0.000 0.000 0.281 129 M C -2.502 173.483 176.300 -0.525 0.000 1.025 129 M CA -0.325 54.660 55.300 -0.526 0.000 0.954 129 M CB 1.574 34.021 32.600 -0.255 0.000 1.639 129 M HN 0.654 nan 8.290 nan 0.000 0.461 130 F N 3.668 123.570 119.950 -0.081 0.000 2.403 130 F HA 0.428 4.955 4.527 0.000 0.000 0.355 130 F C 0.463 176.120 175.800 -0.238 0.000 1.119 130 F CA -0.464 57.373 58.000 -0.271 0.000 1.007 130 F CB 1.191 39.791 39.000 -0.667 0.000 1.194 130 F HN 0.630 nan 8.300 nan 0.000 0.443 131 N N 1.609 120.293 118.700 -0.026 0.000 2.205 131 N HA 0.071 4.811 4.740 0.000 0.000 0.201 131 N C -0.719 174.802 175.510 0.017 0.000 1.128 131 N CA -0.155 52.914 53.050 0.032 0.000 0.867 131 N CB 0.486 39.001 38.487 0.046 0.000 0.996 131 N HN 0.701 nan 8.380 nan 0.000 0.503 132 Q N -0.351 119.390 119.800 -0.099 0.000 2.438 132 Q HA 0.340 4.680 4.340 0.000 0.000 0.272 132 Q C -1.881 174.058 176.000 -0.103 0.000 0.994 132 Q CA -0.788 55.025 55.803 0.016 0.000 0.887 132 Q CB 0.709 29.485 28.738 0.064 0.000 1.432 132 Q HN -0.125 nan 8.270 nan 0.000 0.392 133 F N 1.224 121.235 119.950 0.102 0.000 2.495 133 F HA 0.688 5.215 4.527 0.000 0.000 0.327 133 F C 0.375 176.197 175.800 0.037 0.000 1.103 133 F CA -0.486 57.542 58.000 0.047 0.000 0.949 133 F CB 2.378 41.375 39.000 -0.006 0.000 1.142 133 F HN 0.749 nan 8.300 nan 0.000 0.457 134 S N 1.262 117.075 115.700 0.188 0.000 2.713 134 S HA 0.435 4.905 4.470 0.000 0.000 0.283 134 S C 0.749 175.403 174.600 0.091 0.000 1.161 134 S CA -0.883 57.386 58.200 0.115 0.000 0.999 134 S CB 1.640 64.888 63.200 0.080 0.000 1.039 134 S HN 0.673 nan 8.310 nan 0.000 0.548 135 K N -0.048 120.388 120.400 0.059 0.000 2.147 135 K HA -0.021 4.299 4.320 0.000 0.000 0.205 135 K C -0.039 176.577 176.600 0.027 0.000 1.049 135 K CA 1.461 57.770 56.287 0.037 0.000 0.936 135 K CB -0.142 32.374 32.500 0.026 0.000 0.722 135 K HN 0.556 nan 8.250 nan 0.000 0.446 136 D N 0.772 121.188 120.400 0.028 0.000 2.460 136 D HA 0.053 4.693 4.640 0.000 0.000 0.268 136 D C -1.310 175.000 176.300 0.017 0.000 1.153 136 D CA -0.339 53.669 54.000 0.013 0.000 0.929 136 D CB 0.684 41.487 40.800 0.005 0.000 1.015 136 D HN -0.168 nan 8.370 nan 0.000 0.502 137 Q N 2.633 122.446 119.800 0.022 0.000 2.566 137 Q HA 0.172 4.512 4.340 0.000 0.000 0.221 137 Q C 0.815 176.808 176.000 -0.011 0.000 1.195 137 Q CA -0.053 55.766 55.803 0.027 0.000 0.967 137 Q CB 0.521 29.288 28.738 0.049 0.000 1.337 137 Q HN 0.215 nan 8.270 nan 0.000 0.553 138 K N 1.225 121.600 120.400 -0.043 0.000 2.362 138 K HA -0.103 4.217 4.320 0.000 0.000 0.200 138 K C 0.122 176.576 176.600 -0.242 0.000 1.046 138 K CA 1.188 57.400 56.287 -0.125 0.000 0.952 138 K CB 0.405 32.817 32.500 -0.146 0.000 0.753 138 K HN 0.591 nan 8.250 nan 0.000 0.466 139 D N 0.201 120.508 120.400 -0.154 0.000 2.325 139 D HA 0.027 4.667 4.640 0.000 0.000 0.225 139 D C 0.228 176.481 176.300 -0.077 0.000 1.096 139 D CA 0.120 53.990 54.000 -0.218 0.000 0.844 139 D CB -0.091 40.673 40.800 -0.061 0.000 0.925 139 D HN 0.041 nan 8.370 nan 0.000 0.513 140 L N 0.278 121.513 121.223 0.020 0.000 2.381 140 L HA 0.479 4.819 4.340 0.000 0.000 0.268 140 L C -0.360 176.567 176.870 0.095 0.000 0.997 140 L CA -1.074 53.802 54.840 0.061 0.000 0.818 140 L CB 2.681 44.756 42.059 0.027 0.000 1.310 140 L HN -0.197 nan 8.230 nan 0.000 0.416 141 I N 3.899 124.509 120.570 0.068 0.000 2.312 141 I HA 0.321 4.491 4.170 0.000 0.000 0.290 141 I C -0.519 175.605 176.117 0.012 0.000 1.008 141 I CA -0.343 60.974 61.300 0.029 0.000 1.226 141 I CB 1.211 39.178 38.000 -0.056 0.000 1.371 141 I HN 0.313 nan 8.210 nan 0.000 0.468 142 L N 7.243 128.466 121.223 0.001 0.000 2.282 142 L HA 0.469 4.809 4.340 0.000 0.000 0.288 142 L C -0.321 176.534 176.870 -0.024 0.000 1.033 142 L CA -0.504 54.325 54.840 -0.018 0.000 0.807 142 L CB 1.306 43.349 42.059 -0.027 0.000 1.209 142 L HN 0.573 nan 8.230 nan 0.000 0.423 143 Q N 1.484 121.266 119.800 -0.031 0.000 2.345 143 Q HA 0.651 4.992 4.340 0.000 0.000 0.268 143 Q C 0.443 176.414 176.000 -0.049 0.000 1.054 143 Q CA -0.156 55.624 55.803 -0.039 0.000 0.835 143 Q CB 2.577 31.291 28.738 -0.040 0.000 1.339 143 Q HN 0.819 nan 8.270 nan 0.000 0.447 144 G N 1.956 110.725 108.800 -0.051 0.000 2.527 144 G HA2 -0.293 3.667 3.960 0.000 0.000 0.268 144 G HA3 -0.293 3.667 3.960 0.000 0.000 0.268 144 G C -0.175 174.696 174.900 -0.048 0.000 1.175 144 G CA 0.228 45.296 45.100 -0.053 0.000 0.962 144 G HN 0.728 nan 8.290 nan 0.000 0.560 145 D N 1.887 122.257 120.400 -0.051 0.000 2.328 145 D HA 0.456 5.096 4.640 0.000 0.000 0.221 145 D C 1.373 177.642 176.300 -0.051 0.000 1.072 145 D CA 0.892 54.864 54.000 -0.046 0.000 0.850 145 D CB -0.102 40.672 40.800 -0.044 0.000 0.922 145 D HN 0.870 nan 8.370 nan 0.000 0.516 146 A N 1.007 123.791 122.820 -0.060 0.000 2.477 146 A HA 0.454 4.774 4.320 0.000 0.000 0.246 146 A C 0.819 178.361 177.584 -0.069 0.000 1.078 146 A CA 0.040 52.032 52.037 -0.075 0.000 0.770 146 A CB 0.134 19.081 19.000 -0.088 0.000 1.011 146 A HN 0.165 nan 8.150 nan 0.000 0.494 147 T N -0.706 113.801 114.554 -0.079 0.000 2.883 147 T HA 0.842 5.192 4.350 0.000 0.000 0.296 147 T C -0.173 174.472 174.700 -0.093 0.000 1.117 147 T CA -0.028 62.033 62.100 -0.065 0.000 1.006 147 T CB 1.625 70.467 68.868 -0.043 0.000 1.191 147 T HN 1.181 nan 8.240 nan 0.000 0.508 148 T N -2.923 111.592 114.554 -0.064 0.000 2.831 148 T HA 0.737 5.087 4.350 0.000 0.000 0.287 148 T C 1.198 175.902 174.700 0.007 0.000 1.070 148 T CA -0.188 61.876 62.100 -0.060 0.000 1.010 148 T CB 1.016 69.871 68.868 -0.022 0.000 1.264 148 T HN 2.074 nan 8.240 nan 0.000 0.532 149 G N 0.138 108.976 108.800 0.062 0.000 2.284 149 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 149 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 149 G C 0.398 175.331 174.900 0.055 0.000 0.997 149 G CA 0.407 45.550 45.100 0.073 0.000 0.621 149 G HN 1.097 nan 8.290 nan 0.000 0.534 150 T N 1.860 116.434 114.554 0.032 0.000 2.750 150 T HA 0.427 4.777 4.350 0.000 0.000 0.286 150 T C 0.720 175.449 174.700 0.049 0.000 0.911 150 T CA 1.042 63.160 62.100 0.030 0.000 1.130 150 T CB 0.139 69.015 68.868 0.013 0.000 0.873 150 T HN 0.399 nan 8.240 nan 0.000 0.536 151 D N 3.164 123.598 120.400 0.056 0.000 3.012 151 D HA -0.183 4.457 4.640 0.000 0.000 0.222 151 D C 1.065 177.423 176.300 0.097 0.000 1.167 151 D CA 1.952 55.992 54.000 0.067 0.000 0.854 151 D CB -1.255 39.582 40.800 0.060 0.000 1.107 151 D HN 1.095 nan 8.370 nan 0.000 0.421 152 G N -1.019 107.851 108.800 0.117 0.000 2.136 152 G HA2 -0.314 3.646 3.960 0.000 0.000 0.242 152 G HA3 -0.314 3.646 3.960 0.000 0.000 0.242 152 G C 0.151 175.217 174.900 0.276 0.000 0.989 152 G CA 0.369 45.574 45.100 0.175 0.000 0.682 152 G HN 0.481 nan 8.290 nan 0.000 0.522 153 N N -0.836 117.977 118.700 0.189 0.000 2.453 153 N HA 0.681 5.421 4.740 0.000 0.000 0.290 153 N C -0.788 174.649 175.510 -0.123 0.000 1.250 153 N CA -0.779 52.353 53.050 0.136 0.000 0.815 153 N CB 1.792 40.328 38.487 0.082 0.000 1.381 153 N HN 0.288 nan 8.380 nan 0.000 0.510 154 L N 0.991 121.955 121.223 -0.431 0.000 2.272 154 L HA 0.360 4.700 4.340 0.000 0.000 0.289 154 L C -0.415 176.307 176.870 -0.246 0.000 1.032 154 L CA -0.098 54.425 54.840 -0.528 0.000 0.810 154 L CB 0.516 41.967 42.059 -1.014 0.000 1.205 154 L HN 0.295 nan 8.230 nan 0.000 0.422 155 E N 6.087 126.192 120.200 -0.159 0.000 2.081 155 E HA 0.191 4.541 4.350 0.000 0.000 0.276 155 E C 0.627 177.168 176.600 -0.099 0.000 0.950 155 E CA -0.151 56.196 56.400 -0.089 0.000 0.776 155 E CB 1.594 31.263 29.700 -0.052 0.000 1.094 155 E HN 0.768 nan 8.360 nan 0.000 0.402 156 L N 1.380 122.546 121.223 -0.094 0.000 2.240 156 L HA -0.039 4.301 4.340 0.000 0.000 0.211 156 L C 1.201 178.031 176.870 -0.067 0.000 1.106 156 L CA 0.927 55.709 54.840 -0.096 0.000 0.793 156 L CB -0.128 41.866 42.059 -0.108 0.000 0.927 156 L HN 0.381 nan 8.230 nan 0.000 0.446 157 T N -3.129 111.398 114.554 -0.046 0.000 2.930 157 T HA 0.454 4.804 4.350 0.000 0.000 0.290 157 T C -0.194 174.489 174.700 -0.028 0.000 1.052 157 T CA -0.942 61.137 62.100 -0.036 0.000 1.017 157 T CB 2.087 70.940 68.868 -0.025 0.000 1.137 157 T HN -0.137 nan 8.240 nan 0.000 0.511 158 R N 0.419 120.903 120.500 -0.026 0.000 2.502 158 R HA 0.435 4.775 4.340 0.000 0.000 0.292 158 R C -0.919 175.374 176.300 -0.012 0.000 0.998 158 R CA 0.269 56.356 56.100 -0.021 0.000 1.056 158 R CB -0.311 29.976 30.300 -0.022 0.000 0.939 158 R HN 0.558 nan 8.270 nan 0.000 0.411 159 V N 3.423 123.332 119.914 -0.008 0.000 2.876 159 V HA 0.398 4.518 4.120 0.000 0.000 0.312 159 V C -0.568 175.526 176.094 -0.001 0.000 1.085 159 V CA -0.718 61.582 62.300 -0.000 0.000 0.945 159 V CB 2.421 34.247 31.823 0.005 0.000 1.017 159 V HN 1.002 nan 8.190 nan 0.000 0.428 160 S N 1.266 116.967 115.700 0.002 0.000 2.617 160 S HA 0.294 4.764 4.470 0.000 0.000 0.283 160 S C 1.375 175.977 174.600 0.005 0.000 1.189 160 S CA 0.084 58.285 58.200 0.002 0.000 1.036 160 S CB 1.467 64.668 63.200 0.002 0.000 1.014 160 S HN 1.128 nan 8.310 nan 0.000 0.522 161 S N 1.574 117.277 115.700 0.004 0.000 2.422 161 S HA -0.334 4.136 4.470 0.000 0.000 0.241 161 S C 1.354 175.959 174.600 0.009 0.000 1.076 161 S CA 1.807 60.011 58.200 0.006 0.000 1.066 161 S CB -1.304 61.899 63.200 0.005 0.000 0.890 161 S HN 0.934 nan 8.310 nan 0.000 0.465 162 N N 1.221 119.926 118.700 0.008 0.000 2.449 162 N HA 0.184 4.924 4.740 0.000 0.000 0.191 162 N C 1.145 176.662 175.510 0.012 0.000 1.161 162 N CA 0.552 53.608 53.050 0.010 0.000 0.863 162 N CB -0.138 38.354 38.487 0.008 0.000 0.980 162 N HN 0.730 nan 8.380 nan 0.000 0.458 163 G N 0.144 108.952 108.800 0.013 0.000 2.137 163 G HA2 -0.241 3.719 3.960 0.000 0.000 0.237 163 G HA3 -0.241 3.719 3.960 0.000 0.000 0.237 163 G C -0.450 174.460 174.900 0.017 0.000 1.002 163 G CA 0.027 45.137 45.100 0.017 0.000 0.702 163 G HN 0.399 nan 8.290 nan 0.000 0.515 164 S N 2.252 117.960 115.700 0.014 0.000 2.437 164 S HA 0.663 5.133 4.470 0.000 0.000 0.305 164 S C -1.909 172.699 174.600 0.014 0.000 1.109 164 S CA -1.025 57.184 58.200 0.015 0.000 1.099 164 S CB 2.632 65.840 63.200 0.013 0.000 1.004 164 S HN 0.346 nan 8.310 nan 0.000 0.475 165 P HA 0.180 nan 4.420 nan 0.000 0.274 165 P C -1.041 176.264 177.300 0.008 0.000 1.231 165 P CA -0.514 62.595 63.100 0.016 0.000 0.790 165 P CB 0.591 32.308 31.700 0.028 0.000 0.951 166 Q N 0.614 120.412 119.800 -0.002 0.000 2.257 166 Q HA 0.533 4.873 4.340 0.000 0.000 0.262 166 Q C 0.641 176.627 176.000 -0.024 0.000 0.997 166 Q CA -0.592 55.203 55.803 -0.013 0.000 0.873 166 Q CB 1.826 30.554 28.738 -0.017 0.000 1.312 166 Q HN 0.562 nan 8.270 nan 0.000 0.450 167 G N -0.181 108.596 108.800 -0.038 0.000 2.580 167 G HA2 0.281 4.241 3.960 0.000 0.000 0.278 167 G HA3 0.281 4.241 3.960 0.000 0.000 0.278 167 G C -0.215 174.647 174.900 -0.064 0.000 1.212 167 G CA -0.366 44.696 45.100 -0.064 0.000 0.939 167 G HN 0.622 nan 8.290 nan 0.000 0.513 168 S N -1.547 114.106 115.700 -0.079 0.000 3.491 168 S HA -0.170 4.300 4.470 0.000 0.000 0.371 168 S C 0.496 175.063 174.600 -0.055 0.000 0.980 168 S CA 1.015 59.173 58.200 -0.070 0.000 1.204 168 S CB -1.268 61.891 63.200 -0.069 0.000 0.915 168 S HN 0.975 nan 8.310 nan 0.000 0.482 169 S N -0.401 115.269 115.700 -0.051 0.000 2.578 169 S HA 0.850 5.320 4.470 0.000 0.000 0.301 169 S C -0.543 174.027 174.600 -0.050 0.000 1.091 169 S CA -0.240 57.933 58.200 -0.046 0.000 1.032 169 S CB 2.026 65.203 63.200 -0.038 0.000 1.064 169 S HN 0.758 nan 8.310 nan 0.000 0.508 170 V N 2.409 122.289 119.914 -0.056 0.000 2.969 170 V HA 0.905 5.025 4.120 0.000 0.000 0.304 170 V C -0.403 175.648 176.094 -0.071 0.000 1.192 170 V CA 0.408 62.667 62.300 -0.068 0.000 0.962 170 V CB 1.643 33.420 31.823 -0.077 0.000 1.045 170 V HN 1.177 nan 8.190 nan 0.000 0.428 171 G N 5.250 114.001 108.800 -0.081 0.000 2.703 171 G HA2 0.755 4.715 3.960 0.000 0.000 0.294 171 G HA3 0.755 4.715 3.960 0.000 0.000 0.294 171 G C -1.841 173.007 174.900 -0.086 0.000 1.451 171 G CA -0.876 44.177 45.100 -0.078 0.000 0.869 171 G HN 0.809 nan 8.290 nan 0.000 0.516 172 R N -0.386 120.073 120.500 -0.067 0.000 2.740 172 R HA 0.781 5.121 4.340 0.000 0.000 0.273 172 R C -1.069 175.220 176.300 -0.018 0.000 0.998 172 R CA -1.010 55.074 56.100 -0.026 0.000 0.900 172 R CB 2.664 32.973 30.300 0.015 0.000 1.223 172 R HN 0.837 nan 8.270 nan 0.000 0.466 173 A N 2.765 125.570 122.820 -0.025 0.000 2.332 173 A HA 0.610 4.930 4.320 0.000 0.000 0.300 173 A C -1.136 176.482 177.584 0.056 0.000 1.153 173 A CA -0.589 51.442 52.037 -0.010 0.000 0.764 173 A CB 0.702 19.665 19.000 -0.062 0.000 1.174 173 A HN 0.450 nan 8.150 nan 0.000 0.467 174 L N 2.071 123.344 121.223 0.084 0.000 2.325 174 L HA 0.542 4.882 4.340 0.000 0.000 0.278 174 L C -0.163 176.794 176.870 0.146 0.000 1.023 174 L CA -0.422 54.466 54.840 0.079 0.000 0.811 174 L CB 1.377 43.434 42.059 -0.003 0.000 1.249 174 L HN 0.701 nan 8.230 nan 0.000 0.431 175 F N 1.195 121.145 119.950 -0.000 0.000 2.484 175 F HA 0.062 4.589 4.527 0.000 0.000 0.360 175 F C 0.998 176.754 175.800 -0.075 0.000 1.101 175 F CA -0.001 57.894 58.000 -0.175 0.000 1.251 175 F CB 0.474 39.157 39.000 -0.529 0.000 1.132 175 F HN 0.466 nan 8.300 nan 0.000 0.570 176 Y N 4.169 123.919 120.300 -0.916 0.000 2.114 176 Y HA -0.052 4.498 4.550 0.000 0.000 0.282 176 Y C 1.330 176.940 175.900 -0.483 0.000 1.165 176 Y CA 1.656 59.366 58.100 -0.651 0.000 1.148 176 Y CB -0.494 37.567 38.460 -0.664 0.000 0.972 176 Y HN 0.595 nan 8.280 nan 0.000 0.504 177 A N 0.889 123.455 122.820 -0.423 0.000 2.401 177 A HA 0.342 4.662 4.320 0.000 0.000 0.259 177 A C -2.369 175.285 177.584 0.116 0.000 1.103 177 A CA -1.417 50.607 52.037 -0.022 0.000 0.789 177 A CB -0.373 18.743 19.000 0.193 0.000 1.035 177 A HN 0.161 nan 8.150 nan 0.000 0.491 178 P HA 0.208 nan 4.420 nan 0.000 0.267 178 P C -0.759 176.794 177.300 0.421 0.000 1.201 178 P CA 0.073 63.304 63.100 0.218 0.000 0.775 178 P CB 0.546 32.318 31.700 0.121 0.000 0.854 179 V N 2.248 122.392 119.914 0.383 0.000 2.555 179 V HA 0.195 4.315 4.120 0.000 0.000 0.302 179 V C -0.054 176.054 176.094 0.024 0.000 1.038 179 V CA -0.460 62.009 62.300 0.282 0.000 0.887 179 V CB 1.418 33.374 31.823 0.222 0.000 0.991 179 V HN 0.563 nan 8.190 nan 0.000 0.434 180 H N 4.238 123.046 119.070 -0.437 0.000 2.908 180 H HA 0.237 4.793 4.556 0.000 0.000 0.269 180 H C 0.769 175.856 175.328 -0.400 0.000 1.303 180 H CA -0.763 54.685 56.048 -1.000 0.000 1.341 180 H CB 0.753 29.840 29.762 -1.124 0.000 1.519 180 H HN 0.693 nan 8.280 nan 0.000 0.505 181 I N 2.970 123.473 120.570 -0.112 0.000 3.419 181 I HA 0.084 4.254 4.170 0.000 0.000 0.286 181 I C 0.202 176.412 176.117 0.156 0.000 1.268 181 I CA -0.179 61.171 61.300 0.082 0.000 1.414 181 I CB -0.311 37.804 38.000 0.192 0.000 1.074 181 I HN 0.371 nan 8.210 nan 0.000 0.457 182 W N 0.131 121.374 121.300 -0.095 0.000 3.075 182 W HA 0.790 5.450 4.660 0.000 0.000 0.334 182 W C -1.231 175.136 176.519 -0.252 0.000 1.243 182 W CA -0.721 56.567 57.345 -0.096 0.000 1.170 182 W CB 1.416 30.884 29.460 0.014 0.000 1.452 182 W HN -0.133 nan 8.180 nan 0.000 0.572 183 E N 0.637 120.924 120.200 0.145 0.000 2.388 183 E HA 0.180 4.530 4.350 0.000 0.000 0.289 183 E C 0.393 177.129 176.600 0.226 0.000 0.944 183 E CA -0.191 56.188 56.400 -0.036 0.000 0.792 183 E CB 2.572 32.043 29.700 -0.382 0.000 1.239 183 E HN 0.457 nan 8.360 nan 0.000 0.412 184 S N 1.305 117.176 115.700 0.285 0.000 2.392 184 S HA -0.203 4.267 4.470 0.000 0.000 0.232 184 S C 1.423 176.097 174.600 0.123 0.000 1.041 184 S CA 1.862 60.203 58.200 0.236 0.000 1.026 184 S CB -0.219 63.113 63.200 0.220 0.000 0.845 184 S HN 0.531 nan 8.310 nan 0.000 0.465 185 S N 0.736 116.486 115.700 0.083 0.000 2.614 185 S HA 0.646 5.116 4.470 0.000 0.000 0.230 185 S C 0.282 174.901 174.600 0.032 0.000 0.952 185 S CA -0.288 57.944 58.200 0.052 0.000 0.949 185 S CB -0.045 63.183 63.200 0.047 0.000 0.786 185 S HN 0.516 nan 8.310 nan 0.000 0.478 186 A N 0.844 123.684 122.820 0.033 0.000 2.328 186 A HA 0.640 4.960 4.320 0.000 0.000 0.284 186 A C 1.109 178.703 177.584 0.018 0.000 1.160 186 A CA -0.615 51.431 52.037 0.015 0.000 0.818 186 A CB 0.583 19.589 19.000 0.010 0.000 1.087 186 A HN 0.237 nan 8.150 nan 0.000 0.504 187 V N 2.562 122.478 119.914 0.004 0.000 2.379 187 V HA -0.051 4.069 4.120 0.000 0.000 0.245 187 V C 0.498 176.586 176.094 -0.010 0.000 1.044 187 V CA 1.641 63.938 62.300 -0.005 0.000 1.036 187 V CB -0.248 31.566 31.823 -0.014 0.000 0.664 187 V HN 0.643 nan 8.190 nan 0.000 0.453 188 V N -0.908 119.001 119.914 -0.009 0.000 2.733 188 V HA 0.853 4.973 4.120 0.000 0.000 0.306 188 V C -0.565 175.533 176.094 0.007 0.000 1.084 188 V CA -0.530 61.762 62.300 -0.014 0.000 0.905 188 V CB 1.450 33.254 31.823 -0.032 0.000 1.010 188 V HN 0.169 nan 8.190 nan 0.000 0.424 189 A N 3.142 125.983 122.820 0.034 0.000 2.356 189 A HA 1.016 5.336 4.320 0.000 0.000 0.310 189 A C -0.200 177.448 177.584 0.107 0.000 1.075 189 A CA -0.171 51.919 52.037 0.088 0.000 0.746 189 A CB 1.770 20.870 19.000 0.167 0.000 1.221 189 A HN 1.492 nan 8.150 nan 0.000 0.443 190 S N 0.592 116.359 115.700 0.111 0.000 2.596 190 S HA 0.906 5.376 4.470 0.000 0.000 0.270 190 S C -0.828 173.864 174.600 0.152 0.000 1.155 190 S CA -0.643 57.606 58.200 0.082 0.000 0.827 190 S CB 1.371 64.542 63.200 -0.048 0.000 1.130 190 S HN 1.890 nan 8.310 nan 0.000 0.467 191 F N -1.224 118.742 119.950 0.027 0.000 2.668 191 F HA 0.913 5.440 4.527 0.000 0.000 0.309 191 F C -1.440 174.290 175.800 -0.117 0.000 1.117 191 F CA -0.897 57.019 58.000 -0.140 0.000 0.951 191 F CB 1.162 40.138 39.000 -0.039 0.000 1.323 191 F HN 0.732 nan 8.300 nan 0.000 0.451 192 E N 1.359 121.561 120.200 0.003 0.000 2.331 192 E HA 0.758 5.108 4.350 0.000 0.000 0.275 192 E C -1.608 175.019 176.600 0.045 0.000 0.895 192 E CA -1.379 55.020 56.400 -0.001 0.000 0.753 192 E CB 2.480 32.139 29.700 -0.070 0.000 1.216 192 E HN 0.991 nan 8.360 nan 0.000 0.434 193 A N 1.737 124.631 122.820 0.124 0.000 2.449 193 A HA 0.822 5.142 4.320 0.000 0.000 0.302 193 A C -0.890 176.775 177.584 0.134 0.000 1.048 193 A CA -0.571 51.557 52.037 0.151 0.000 0.708 193 A CB 2.006 20.943 19.000 -0.105 0.000 1.274 193 A HN 0.423 nan 8.150 nan 0.000 0.410 194 T N 1.675 116.378 114.554 0.248 0.000 2.933 194 T HA 0.754 5.104 4.350 0.000 0.000 0.305 194 T C -1.107 173.824 174.700 0.385 0.000 1.092 194 T CA -0.202 61.976 62.100 0.131 0.000 1.008 194 T CB 0.968 69.887 68.868 0.086 0.000 1.102 194 T HN 1.152 nan 8.240 nan 0.000 0.469 195 F N -0.828 119.197 119.950 0.125 0.000 2.654 195 F HA 0.791 5.318 4.527 0.000 0.000 0.308 195 F C -0.495 175.416 175.800 0.185 0.000 1.108 195 F CA -1.151 56.987 58.000 0.229 0.000 0.957 195 F CB 1.059 40.159 39.000 0.166 0.000 1.309 195 F HN 0.553 nan 8.300 nan 0.000 0.446 196 T N 0.438 115.210 114.554 0.363 0.000 2.856 196 T HA 0.839 5.189 4.350 0.000 0.000 0.283 196 T C -1.026 173.869 174.700 0.325 0.000 1.008 196 T CA -0.580 61.606 62.100 0.143 0.000 0.997 196 T CB 1.776 70.674 68.868 0.050 0.000 0.992 196 T HN 0.957 nan 8.240 nan 0.000 0.454 197 F N 0.501 120.551 119.950 0.168 0.000 2.650 197 F HA 0.850 5.377 4.527 0.000 0.000 0.320 197 F C -1.623 174.285 175.800 0.179 0.000 1.091 197 F CA -2.014 56.109 58.000 0.204 0.000 0.962 197 F CB 1.730 40.892 39.000 0.270 0.000 1.363 197 F HN 0.698 nan 8.300 nan 0.000 0.482 198 L N 3.003 124.401 121.223 0.292 0.000 2.491 198 L HA 0.580 4.920 4.340 0.000 0.000 0.267 198 L C -1.798 175.245 176.870 0.287 0.000 0.971 198 L CA -0.488 54.476 54.840 0.206 0.000 0.857 198 L CB 1.446 43.578 42.059 0.123 0.000 1.226 198 L HN 0.729 nan 8.230 nan 0.000 0.408 199 I N 5.161 125.941 120.570 0.349 0.000 2.339 199 I HA 0.400 4.570 4.170 0.000 0.000 0.290 199 I C -0.429 175.795 176.117 0.179 0.000 0.994 199 I CA -0.355 61.116 61.300 0.285 0.000 1.191 199 I CB 1.730 39.952 38.000 0.370 0.000 1.343 199 I HN 0.475 nan 8.210 nan 0.000 0.458 200 K N 4.534 125.008 120.400 0.124 0.000 2.427 200 K HA 0.585 4.905 4.320 0.000 0.000 0.252 200 K C -1.333 175.304 176.600 0.062 0.000 0.931 200 K CA -0.414 55.919 56.287 0.076 0.000 0.793 200 K CB 2.090 34.629 32.500 0.064 0.000 1.211 200 K HN 0.504 nan 8.250 nan 0.000 0.426 201 S N 3.838 119.561 115.700 0.039 0.000 2.532 201 S HA 0.420 4.891 4.470 0.000 0.000 0.299 201 S C -1.833 172.771 174.600 0.007 0.000 1.105 201 S CA -1.897 56.322 58.200 0.033 0.000 1.018 201 S CB 1.406 64.628 63.200 0.035 0.000 1.021 201 S HN 0.625 nan 8.310 nan 0.000 0.483 202 P HA -0.065 nan 4.420 nan 0.000 0.216 202 P C -0.166 177.118 177.300 -0.026 0.000 1.150 202 P CA 1.222 64.324 63.100 0.002 0.000 0.837 202 P CB -0.284 31.427 31.700 0.018 0.000 0.786 203 D N -0.964 119.410 120.400 -0.043 0.000 2.442 203 D HA 0.225 4.865 4.640 0.000 0.000 0.254 203 D C 0.189 176.353 176.300 -0.226 0.000 1.069 203 D CA -0.856 53.064 54.000 -0.134 0.000 1.017 203 D CB 0.100 40.837 40.800 -0.105 0.000 1.172 203 D HN -0.176 nan 8.370 nan 0.000 0.561 204 S N -1.609 113.833 115.700 -0.431 0.000 2.871 204 S HA 0.102 4.572 4.470 0.000 0.000 0.254 204 S C -0.524 173.820 174.600 -0.427 0.000 1.088 204 S CA -0.494 57.485 58.200 -0.367 0.000 1.166 204 S CB -1.214 61.801 63.200 -0.309 0.000 0.826 204 S HN 0.501 nan 8.310 nan 0.000 0.471 205 H N 1.429 120.502 119.070 0.004 0.000 2.488 205 H HA 0.363 4.919 4.556 0.000 0.000 0.237 205 H C -2.865 172.507 175.328 0.074 0.000 1.395 205 H CA -1.658 54.389 56.048 -0.001 0.000 1.491 205 H CB 0.881 30.566 29.762 -0.128 0.000 1.567 205 H HN 0.305 nan 8.280 nan 0.000 0.508 206 P HA 0.479 nan 4.420 nan 0.000 0.277 206 P C -0.563 176.881 177.300 0.240 0.000 1.240 206 P CA -0.397 62.803 63.100 0.167 0.000 0.798 206 P CB 1.996 33.766 31.700 0.116 0.000 0.979 207 A N 1.291 124.217 122.820 0.176 0.000 2.594 207 A HA 0.394 4.714 4.320 0.000 0.000 0.296 207 A C -0.162 177.473 177.584 0.085 0.000 1.061 207 A CA -0.468 51.654 52.037 0.142 0.000 0.689 207 A CB 0.733 19.691 19.000 -0.071 0.000 1.280 207 A HN 0.487 nan 8.150 nan 0.000 0.406 208 D N 0.034 120.480 120.400 0.077 0.000 2.454 208 D HA 0.404 5.044 4.640 0.000 0.000 0.219 208 D C 0.770 177.150 176.300 0.135 0.000 1.081 208 D CA 1.499 55.569 54.000 0.117 0.000 0.867 208 D CB 1.354 42.194 40.800 0.068 0.000 1.054 208 D HN 1.309 nan 8.370 nan 0.000 0.500 209 G N 0.589 109.453 108.800 0.106 0.000 2.359 209 G HA2 0.177 4.137 3.960 0.000 0.000 0.314 209 G HA3 0.177 4.137 3.960 0.000 0.000 0.314 209 G C -1.737 173.188 174.900 0.041 0.000 1.364 209 G CA -0.892 44.269 45.100 0.100 0.000 0.978 209 G HN 0.014 nan 8.290 nan 0.000 0.615 210 I N 0.283 120.854 120.570 0.003 0.000 2.689 210 I HA 0.762 4.932 4.170 0.000 0.000 0.299 210 I C 0.305 176.391 176.117 -0.052 0.000 1.059 210 I CA -0.999 60.269 61.300 -0.052 0.000 1.055 210 I CB 2.192 40.141 38.000 -0.085 0.000 1.243 210 I HN 1.094 nan 8.210 nan 0.000 0.425 211 A N 4.392 127.177 122.820 -0.059 0.000 2.486 211 A HA 0.674 4.994 4.320 0.000 0.000 0.300 211 A C -1.510 176.091 177.584 0.029 0.000 1.048 211 A CA -0.404 51.646 52.037 0.021 0.000 0.696 211 A CB 1.425 20.447 19.000 0.036 0.000 1.278 211 A HN 0.564 nan 8.150 nan 0.000 0.405 212 F N 3.277 123.225 119.950 -0.003 0.000 2.408 212 F HA 0.766 5.293 4.527 0.000 0.000 0.344 212 F C -0.780 175.094 175.800 0.123 0.000 1.112 212 F CA -1.157 56.809 58.000 -0.057 0.000 1.096 212 F CB 0.686 39.756 39.000 0.117 0.000 1.129 212 F HN 0.601 nan 8.300 nan 0.000 0.486 213 F N 4.898 124.306 119.950 -0.903 0.000 2.643 213 F HA 0.813 5.340 4.527 0.000 0.000 0.314 213 F C -1.996 173.379 175.800 -0.708 0.000 1.096 213 F CA -1.766 55.874 58.000 -0.601 0.000 0.953 213 F CB 1.144 39.937 39.000 -0.345 0.000 1.345 213 F HN 0.284 nan 8.300 nan 0.000 0.468 214 I N 2.316 122.705 120.570 -0.301 0.000 2.498 214 I HA 0.631 4.802 4.170 0.000 0.000 0.290 214 I C -0.663 175.459 176.117 0.009 0.000 1.032 214 I CA -0.461 60.679 61.300 -0.267 0.000 1.073 214 I CB 2.198 40.097 38.000 -0.169 0.000 1.251 214 I HN 0.926 nan 8.210 nan 0.000 0.426 215 S N 3.932 119.652 115.700 0.034 0.000 2.720 215 S HA 0.529 4.999 4.470 0.000 0.000 0.287 215 S C -0.953 173.686 174.600 0.065 0.000 1.168 215 S CA -1.135 57.128 58.200 0.106 0.000 0.832 215 S CB 1.395 64.717 63.200 0.203 0.000 1.166 215 S HN 0.621 nan 8.310 nan 0.000 0.493 216 N N 0.851 119.589 118.700 0.063 0.000 2.416 216 N HA 0.069 4.809 4.740 0.000 0.000 0.246 216 N C 1.626 177.156 175.510 0.033 0.000 1.260 216 N CA -0.058 53.025 53.050 0.054 0.000 0.897 216 N CB 0.178 38.691 38.487 0.044 0.000 1.110 216 N HN 0.903 nan 8.380 nan 0.000 0.439 217 I N -2.414 118.170 120.570 0.023 0.000 2.454 217 I HA -0.193 3.977 4.170 0.000 0.000 0.254 217 I C 0.841 176.933 176.117 -0.041 0.000 1.156 217 I CA 1.420 62.713 61.300 -0.012 0.000 1.433 217 I CB -0.410 37.573 38.000 -0.028 0.000 1.082 217 I HN 0.450 nan 8.210 nan 0.000 0.432 218 D N 1.243 121.624 120.400 -0.032 0.000 2.325 218 D HA 0.009 4.649 4.640 0.000 0.000 0.225 218 D C 0.834 177.114 176.300 -0.033 0.000 1.096 218 D CA -0.079 53.895 54.000 -0.043 0.000 0.844 218 D CB -0.049 40.727 40.800 -0.039 0.000 0.925 218 D HN 0.288 nan 8.370 nan 0.000 0.513 219 S N 0.458 116.149 115.700 -0.015 0.000 2.560 219 S HA 0.245 4.715 4.470 0.000 0.000 0.284 219 S C 0.109 174.685 174.600 -0.039 0.000 1.327 219 S CA -0.308 57.880 58.200 -0.021 0.000 1.055 219 S CB 0.341 63.552 63.200 0.018 0.000 0.868 219 S HN 0.424 nan 8.310 nan 0.000 0.506 220 S N 4.151 119.810 115.700 -0.069 0.000 2.595 220 S HA 0.570 5.040 4.470 0.000 0.000 0.281 220 S C -0.435 174.095 174.600 -0.116 0.000 1.117 220 S CA -1.037 57.117 58.200 -0.077 0.000 0.873 220 S CB 0.656 63.819 63.200 -0.062 0.000 1.108 220 S HN 0.691 nan 8.310 nan 0.000 0.477 221 I N 2.339 122.836 120.570 -0.122 0.000 2.741 221 I HA 0.147 4.317 4.170 0.000 0.000 0.288 221 I C -2.109 173.935 176.117 -0.121 0.000 1.192 221 I CA -1.212 59.998 61.300 -0.150 0.000 1.426 221 I CB -0.152 37.773 38.000 -0.126 0.000 1.367 221 I HN 0.446 nan 8.210 nan 0.000 0.563 222 P HA 0.108 nan 4.420 nan 0.000 0.272 222 P C -0.686 176.573 177.300 -0.068 0.000 1.223 222 P CA -0.338 62.709 63.100 -0.089 0.000 0.784 222 P CB 0.538 32.186 31.700 -0.086 0.000 0.923 223 S N 1.264 116.936 115.700 -0.048 0.000 2.537 223 S HA 0.353 4.823 4.470 0.000 0.000 0.286 223 S C 1.386 175.967 174.600 -0.033 0.000 1.299 223 S CA 0.820 58.996 58.200 -0.039 0.000 1.067 223 S CB -0.394 62.788 63.200 -0.030 0.000 0.864 223 S HN 0.926 nan 8.310 nan 0.000 0.494 224 G N 2.186 110.965 108.800 -0.034 0.000 2.160 224 G HA2 -0.300 3.660 3.960 0.000 0.000 0.251 224 G HA3 -0.300 3.660 3.960 0.000 0.000 0.251 224 G C 0.540 175.424 174.900 -0.026 0.000 1.008 224 G CA 0.354 45.438 45.100 -0.028 0.000 0.724 224 G HN 1.089 nan 8.290 nan 0.000 0.514 225 S N -0.399 115.277 115.700 -0.041 0.000 2.660 225 S HA 0.394 4.864 4.470 0.000 0.000 0.227 225 S C 1.184 175.758 174.600 -0.044 0.000 0.948 225 S CA 0.793 58.968 58.200 -0.041 0.000 0.948 225 S CB -0.049 63.102 63.200 -0.081 0.000 0.779 225 S HN 1.292 nan 8.310 nan 0.000 0.487 226 T N -1.227 113.302 114.554 -0.043 0.000 2.698 226 T HA 0.616 4.966 4.350 0.000 0.000 0.295 226 T C 1.278 175.959 174.700 -0.031 0.000 1.007 226 T CA -0.061 62.012 62.100 -0.045 0.000 0.980 226 T CB -0.107 68.731 68.868 -0.051 0.000 1.036 226 T HN 1.203 nan 8.240 nan 0.000 0.526 227 G N 1.538 110.316 108.800 -0.037 0.000 2.566 227 G HA2 -0.377 3.583 3.960 0.000 0.000 0.280 227 G HA3 -0.377 3.583 3.960 0.000 0.000 0.280 227 G C 0.824 175.736 174.900 0.020 0.000 1.225 227 G CA 0.861 45.944 45.100 -0.027 0.000 0.966 227 G HN 1.214 nan 8.290 nan 0.000 0.560 228 R N 0.431 120.961 120.500 0.050 0.000 2.211 228 R HA 0.029 4.369 4.340 0.000 0.000 0.240 228 R C 2.207 178.568 176.300 0.101 0.000 1.144 228 R CA 2.030 58.190 56.100 0.099 0.000 0.992 228 R CB -0.443 29.926 30.300 0.114 0.000 0.869 228 R HN 0.505 nan 8.270 nan 0.000 0.462 229 L N 1.057 122.329 121.223 0.081 0.000 2.612 229 L HA 0.061 4.401 4.340 0.000 0.000 0.230 229 L C 0.214 177.142 176.870 0.097 0.000 1.140 229 L CA -0.221 54.697 54.840 0.131 0.000 0.896 229 L CB -0.090 42.032 42.059 0.105 0.000 1.065 229 L HN 0.136 nan 8.230 nan 0.000 0.447 230 L N 0.794 122.042 121.223 0.041 0.000 4.312 230 L HA -0.286 4.054 4.340 0.000 0.000 0.427 230 L C 1.432 178.225 176.870 -0.128 0.000 1.149 230 L CA 1.334 56.162 54.840 -0.020 0.000 0.978 230 L CB -2.451 39.622 42.059 0.023 0.000 1.963 230 L HN 0.612 nan 8.230 nan 0.000 0.970 231 G N -2.705 106.008 108.800 -0.145 0.000 2.155 231 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 231 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 231 G C 0.762 175.433 174.900 -0.381 0.000 0.983 231 G CA 0.512 45.481 45.100 -0.219 0.000 0.676 231 G HN 0.351 nan 8.290 nan 0.000 0.528 232 L N -1.673 119.272 121.223 -0.463 0.000 2.526 232 L HA 0.576 4.916 4.340 0.000 0.000 0.210 232 L C 0.857 177.127 176.870 -1.001 0.000 1.048 232 L CA 0.679 55.001 54.840 -0.864 0.000 0.852 232 L CB -0.258 41.129 42.059 -1.120 0.000 1.128 232 L HN 0.179 nan 8.230 nan 0.000 0.482 233 F N 0.351 120.228 119.950 -0.122 0.000 2.507 233 F HA 0.438 4.965 4.527 0.000 0.000 0.327 233 F C -1.288 174.472 175.800 -0.067 0.000 1.068 233 F CA -1.930 56.021 58.000 -0.082 0.000 0.965 233 F CB 0.473 39.439 39.000 -0.057 0.000 1.192 233 F HN -0.178 nan 8.300 nan 0.000 0.476 234 P HA -0.002 nan 4.420 nan 0.000 0.224 234 P C -0.689 176.649 177.300 0.062 0.000 1.157 234 P CA 1.073 64.206 63.100 0.054 0.000 0.799 234 P CB 0.249 31.969 31.700 0.033 0.000 0.809 235 D N -1.733 118.721 120.400 0.089 0.000 2.744 235 D HA 0.484 5.124 4.640 0.000 0.000 0.304 235 D C -0.551 175.768 176.300 0.031 0.000 1.179 235 D CA -1.024 53.004 54.000 0.047 0.000 1.024 235 D CB 0.068 40.883 40.800 0.023 0.000 1.453 235 D HN -0.144 nan 8.370 nan 0.000 0.529 236 A N -0.298 122.518 122.820 -0.006 0.000 2.708 236 A HA 0.307 4.627 4.320 0.000 0.000 0.293 236 A C -0.177 177.361 177.584 -0.076 0.000 1.303 236 A CA -0.527 51.482 52.037 -0.046 0.000 0.949 236 A CB -1.346 17.641 19.000 -0.022 0.000 1.121 236 A HN 0.458 nan 8.150 nan 0.000 0.542 237 N N 0.000 118.657 118.700 -0.072 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 53.008 53.050 -0.071 0.000 0.885 237 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667