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 1wuv_1_J DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 2 D N 1.270 121.665 120.400 -0.008 0.000 2.357 2 D HA 0.472 5.112 4.640 -0.001 0.000 0.242 2 D C 0.130 176.441 176.300 0.018 0.000 1.153 2 D CA 0.828 54.818 54.000 -0.017 0.000 0.918 2 D CB 0.836 41.587 40.800 -0.081 0.000 1.181 2 D HN 0.384 nan 8.370 nan 0.000 0.435 3 T N 1.887 116.460 114.554 0.033 0.000 2.756 3 T HA 0.443 4.793 4.350 -0.001 0.000 0.290 3 T C -0.063 174.670 174.700 0.056 0.000 0.985 3 T CA -0.583 61.559 62.100 0.070 0.000 0.955 3 T CB 0.527 69.450 68.868 0.093 0.000 0.930 3 T HN 0.103 nan 8.240 nan 0.000 0.451 4 I N 3.738 124.353 120.570 0.074 0.000 2.465 4 I HA 0.458 4.627 4.170 -0.001 0.000 0.291 4 I C -0.390 175.807 176.117 0.133 0.000 1.014 4 I CA -0.925 60.391 61.300 0.025 0.000 1.093 4 I CB 1.971 39.801 38.000 -0.283 0.000 1.267 4 I HN 0.294 nan 8.210 nan 0.000 0.431 5 V N 5.218 125.197 119.914 0.109 0.000 2.448 5 V HA 0.822 4.941 4.120 -0.001 0.000 0.295 5 V C 0.133 176.309 176.094 0.136 0.000 1.025 5 V CA -0.399 61.987 62.300 0.144 0.000 0.859 5 V CB 1.665 33.568 31.823 0.134 0.000 0.988 5 V HN 0.915 nan 8.190 nan 0.000 0.431 6 A N 4.405 127.339 122.820 0.191 0.000 2.498 6 A HA 0.900 5.219 4.320 -0.001 0.000 0.298 6 A C -1.265 176.462 177.584 0.238 0.000 1.075 6 A CA -0.591 51.560 52.037 0.190 0.000 0.714 6 A CB 2.177 21.268 19.000 0.151 0.000 1.299 6 A HN 0.581 nan 8.150 nan 0.000 0.407 7 V N 2.383 122.473 119.914 0.293 0.000 2.357 7 V HA 0.373 4.492 4.120 -0.001 0.000 0.284 7 V C -0.092 176.111 176.094 0.182 0.000 1.018 7 V CA -0.371 62.082 62.300 0.254 0.000 0.841 7 V CB 1.087 33.104 31.823 0.323 0.000 0.991 7 V HN 0.982 nan 8.190 nan 0.000 0.437 8 E N 5.275 125.537 120.200 0.104 0.000 2.216 8 E HA 0.590 4.940 4.350 -0.001 0.000 0.279 8 E C -1.286 175.265 176.600 -0.083 0.000 0.997 8 E CA -0.944 55.477 56.400 0.034 0.000 0.817 8 E CB 1.751 31.482 29.700 0.053 0.000 1.096 8 E HN 0.338 nan 8.360 nan 0.000 0.393 9 L N 3.471 124.598 121.223 -0.160 0.000 2.314 9 L HA 0.224 4.563 4.340 -0.001 0.000 0.275 9 L C -0.631 176.190 176.870 -0.081 0.000 1.068 9 L CA -0.192 54.417 54.840 -0.385 0.000 0.894 9 L CB 0.532 42.208 42.059 -0.637 0.000 1.275 9 L HN 0.622 nan 8.230 nan 0.000 0.432 10 D N 0.957 121.298 120.400 -0.099 0.000 2.359 10 D HA 0.155 4.794 4.640 -0.001 0.000 0.230 10 D C 1.105 177.412 176.300 0.011 0.000 1.118 10 D CA -0.039 53.875 54.000 -0.143 0.000 0.844 10 D CB 1.353 41.814 40.800 -0.564 0.000 1.059 10 D HN 0.560 nan 8.370 nan 0.000 0.493 11 T N 1.002 115.649 114.554 0.154 0.000 3.081 11 T HA 0.065 4.414 4.350 -0.001 0.000 0.250 11 T C 0.507 175.284 174.700 0.128 0.000 1.100 11 T CA 0.039 62.235 62.100 0.159 0.000 1.038 11 T CB -0.152 68.806 68.868 0.150 0.000 0.962 11 T HN 0.377 nan 8.240 nan 0.000 0.516 12 Y N 2.181 122.488 120.300 0.011 0.000 2.326 12 Y HA 0.487 5.036 4.550 -0.001 0.000 0.329 12 Y C -3.130 172.813 175.900 0.073 0.000 0.973 12 Y CA -2.958 55.147 58.100 0.009 0.000 1.162 12 Y CB 2.065 40.543 38.460 0.030 0.000 1.147 12 Y HN -0.078 nan 8.280 nan 0.000 0.456 13 P HA 0.166 nan 4.420 nan 0.000 0.274 13 P C -1.425 175.646 177.300 -0.383 0.000 1.291 13 P CA 0.115 63.024 63.100 -0.318 0.000 0.815 13 P CB 0.206 31.703 31.700 -0.338 0.000 0.897 14 N N 1.304 119.970 118.700 -0.058 0.000 2.949 14 N HA 0.081 4.821 4.740 -0.001 0.000 0.243 14 N C 1.209 176.709 175.510 -0.017 0.000 1.113 14 N CA -0.254 52.825 53.050 0.049 0.000 0.980 14 N CB 0.194 38.775 38.487 0.156 0.000 1.256 14 N HN 0.323 nan 8.380 nan 0.000 0.508 15 T N -2.464 112.053 114.554 -0.062 0.000 2.995 15 T HA -0.162 4.188 4.350 -0.001 0.000 0.269 15 T C 1.533 176.204 174.700 -0.049 0.000 1.091 15 T CA 0.573 62.623 62.100 -0.084 0.000 1.128 15 T CB -0.055 68.755 68.868 -0.097 0.000 0.891 15 T HN 0.223 nan 8.240 nan 0.000 0.492 16 D N 2.897 123.287 120.400 -0.017 0.000 2.248 16 D HA -0.216 4.424 4.640 -0.001 0.000 0.189 16 D C 1.355 177.648 176.300 -0.012 0.000 1.011 16 D CA 1.913 55.913 54.000 -0.002 0.000 0.868 16 D CB -0.401 40.416 40.800 0.029 0.000 0.931 16 D HN 0.811 nan 8.370 nan 0.000 0.449 17 I N -5.231 115.331 120.570 -0.014 0.000 3.654 17 I HA 0.540 4.709 4.170 -0.001 0.000 0.337 17 I C 1.083 177.170 176.117 -0.049 0.000 1.568 17 I CA 0.131 61.416 61.300 -0.026 0.000 1.115 17 I CB 0.598 38.591 38.000 -0.011 0.000 1.300 17 I HN 0.111 nan 8.210 nan 0.000 0.471 18 G N 0.569 109.330 108.800 -0.065 0.000 2.175 18 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.244 18 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.244 18 G C -0.144 174.671 174.900 -0.141 0.000 0.982 18 G CA 0.102 45.147 45.100 -0.093 0.000 0.641 18 G HN 0.504 nan 8.290 nan 0.000 0.527 19 D N 2.199 122.515 120.400 -0.140 0.000 2.423 19 D HA 0.387 5.026 4.640 -0.001 0.000 0.238 19 D C -1.295 174.770 176.300 -0.391 0.000 1.142 19 D CA -0.532 53.309 54.000 -0.265 0.000 0.884 19 D CB 1.013 41.753 40.800 -0.099 0.000 1.199 19 D HN 0.271 nan 8.370 nan 0.000 0.438 20 P HA 0.035 nan 4.420 nan 0.000 0.274 20 P C -0.150 176.681 177.300 -0.782 0.000 1.246 20 P CA -0.431 62.234 63.100 -0.726 0.000 0.795 20 P CB 0.616 31.719 31.700 -0.994 0.000 1.006 21 N N 1.197 119.497 118.700 -0.667 0.000 3.243 21 N HA 0.049 4.789 4.740 -0.001 0.000 0.310 21 N C -1.053 174.315 175.510 -0.236 0.000 1.313 21 N CA -0.273 52.559 53.050 -0.363 0.000 1.204 21 N CB -0.601 37.795 38.487 -0.153 0.000 1.483 21 N HN 0.333 nan 8.380 nan 0.000 0.553 22 Y N -3.191 117.107 120.300 -0.003 0.000 2.687 22 Y HA 0.441 4.991 4.550 -0.001 0.000 0.338 22 Y C -3.130 172.877 175.900 0.178 0.000 1.189 22 Y CA -2.568 55.553 58.100 0.035 0.000 1.097 22 Y CB -0.185 38.297 38.460 0.036 0.000 1.342 22 Y HN -0.003 nan 8.280 nan 0.000 0.461 23 P HA 0.135 nan 4.420 nan 0.000 0.264 23 P C -0.772 176.879 177.300 0.586 0.000 1.183 23 P CA 0.934 64.215 63.100 0.300 0.000 0.763 23 P CB 0.161 31.894 31.700 0.055 0.000 0.807 24 H N 1.536 120.888 119.070 0.469 0.000 3.008 24 H HA 0.518 5.074 4.556 -0.001 0.000 0.354 24 H C -1.150 174.382 175.328 0.339 0.000 1.252 24 H CA -1.154 55.168 56.048 0.457 0.000 1.117 24 H CB 1.075 31.025 29.762 0.312 0.000 1.857 24 H HN 0.294 nan 8.280 nan 0.000 0.547 25 I N 0.889 121.606 120.570 0.245 0.000 2.428 25 I HA 0.609 4.778 4.170 -0.001 0.000 0.296 25 I C -0.249 175.962 176.117 0.156 0.000 0.985 25 I CA -0.145 61.164 61.300 0.016 0.000 1.260 25 I CB 1.157 39.063 38.000 -0.157 0.000 1.389 25 I HN 0.861 nan 8.210 nan 0.000 0.484 26 G N 6.932 115.802 108.800 0.117 0.000 2.690 26 G HA2 0.578 4.537 3.960 -0.001 0.000 0.293 26 G HA3 0.578 4.537 3.960 -0.001 0.000 0.293 26 G C -1.627 173.334 174.900 0.101 0.000 1.399 26 G CA -0.616 44.566 45.100 0.137 0.000 0.890 26 G HN 0.544 nan 8.290 nan 0.000 0.485 27 I N 1.204 121.812 120.570 0.063 0.000 2.339 27 I HA 0.290 4.459 4.170 -0.001 0.000 0.290 27 I C -1.084 175.032 176.117 -0.000 0.000 0.994 27 I CA -0.672 60.669 61.300 0.068 0.000 1.191 27 I CB 1.925 39.970 38.000 0.076 0.000 1.343 27 I HN 0.189 nan 8.210 nan 0.000 0.458 28 D N 7.710 128.160 120.400 0.083 0.000 2.381 28 D HA 0.407 5.046 4.640 -0.001 0.000 0.235 28 D C -0.437 175.941 176.300 0.131 0.000 1.068 28 D CA -0.162 53.892 54.000 0.089 0.000 0.832 28 D CB 2.066 43.004 40.800 0.231 0.000 1.101 28 D HN 0.138 nan 8.370 nan 0.000 0.515 29 I N 2.720 123.323 120.570 0.054 0.000 2.388 29 I HA 0.147 4.316 4.170 -0.001 0.000 0.281 29 I C 0.670 176.847 176.117 0.099 0.000 1.046 29 I CA -0.472 60.894 61.300 0.110 0.000 1.187 29 I CB 0.405 38.477 38.000 0.120 0.000 1.351 29 I HN 0.459 nan 8.210 nan 0.000 0.472 30 K N 1.658 122.183 120.400 0.210 0.000 3.281 30 K HA -0.183 4.137 4.320 -0.001 0.000 0.295 30 K C 0.177 176.806 176.600 0.048 0.000 1.233 30 K CA 0.903 57.334 56.287 0.240 0.000 0.866 30 K CB -0.986 31.596 32.500 0.137 0.000 1.265 30 K HN 0.622 nan 8.250 nan 0.000 0.482 31 S N -0.945 114.564 115.700 -0.319 0.000 2.558 31 S HA 0.293 4.763 4.470 -0.001 0.000 0.277 31 S C 0.129 174.032 174.600 -1.162 0.000 1.143 31 S CA -0.371 57.321 58.200 -0.846 0.000 0.865 31 S CB 2.199 65.185 63.200 -0.357 0.000 1.102 31 S HN 0.067 nan 8.310 nan 0.000 0.454 32 V N 3.806 122.907 119.914 -1.356 0.000 2.970 32 V HA 0.202 4.322 4.120 -0.001 0.000 0.260 32 V C 0.960 176.905 176.094 -0.249 0.000 1.100 32 V CA 1.185 63.107 62.300 -0.630 0.000 1.122 32 V CB -0.494 31.161 31.823 -0.280 0.000 0.721 32 V HN 0.708 nan 8.190 nan 0.000 0.483 33 R N 1.567 121.905 120.500 -0.270 0.000 2.325 33 R HA 0.247 4.587 4.340 -0.001 0.000 0.323 33 R C 0.434 176.648 176.300 -0.143 0.000 1.177 33 R CA -0.073 55.933 56.100 -0.156 0.000 1.018 33 R CB 0.313 30.527 30.300 -0.144 0.000 1.070 33 R HN 0.350 nan 8.270 nan 0.000 0.495 34 S N 2.700 118.347 115.700 -0.089 0.000 2.558 34 S HA -0.019 4.451 4.470 -0.001 0.000 0.291 34 S C 1.217 175.722 174.600 -0.157 0.000 1.306 34 S CA -0.279 57.868 58.200 -0.088 0.000 1.056 34 S CB 0.745 63.940 63.200 -0.008 0.000 0.836 34 S HN 0.447 nan 8.310 nan 0.000 0.504 35 K N 1.004 121.235 120.400 -0.282 0.000 2.288 35 K HA 0.146 4.465 4.320 -0.001 0.000 0.201 35 K C 0.220 176.621 176.600 -0.331 0.000 1.048 35 K CA 0.925 56.950 56.287 -0.438 0.000 0.956 35 K CB -0.087 31.771 32.500 -1.070 0.000 0.746 35 K HN 0.381 nan 8.250 nan 0.000 0.461 36 K N 0.105 120.370 120.400 -0.225 0.000 2.543 36 K HA 0.193 4.512 4.320 -0.001 0.000 0.255 36 K C -1.303 175.303 176.600 0.010 0.000 0.934 36 K CA -0.290 55.959 56.287 -0.063 0.000 0.810 36 K CB 1.875 34.377 32.500 0.005 0.000 1.315 36 K HN 0.047 nan 8.250 nan 0.000 0.433 37 T N -0.522 114.064 114.554 0.054 0.000 2.916 37 T HA 0.934 5.283 4.350 -0.001 0.000 0.292 37 T C -0.987 173.810 174.700 0.163 0.000 1.055 37 T CA -0.952 61.223 62.100 0.125 0.000 1.009 37 T CB 1.914 70.831 68.868 0.080 0.000 1.118 37 T HN 0.515 nan 8.240 nan 0.000 0.497 38 A N 1.275 124.231 122.820 0.226 0.000 2.475 38 A HA 0.742 5.062 4.320 -0.001 0.000 0.301 38 A C -0.266 177.516 177.584 0.329 0.000 1.059 38 A CA -1.064 51.105 52.037 0.221 0.000 0.710 38 A CB 1.426 20.518 19.000 0.153 0.000 1.288 38 A HN 1.057 nan 8.150 nan 0.000 0.408 39 K N 0.562 121.104 120.400 0.236 0.000 2.524 39 K HA 0.125 4.444 4.320 -0.001 0.000 0.279 39 K C -1.153 175.625 176.600 0.298 0.000 0.993 39 K CA 0.530 56.894 56.287 0.127 0.000 1.030 39 K CB 0.330 32.601 32.500 -0.381 0.000 0.891 39 K HN 0.635 nan 8.250 nan 0.000 0.488 40 W N 5.360 126.752 121.300 0.153 0.000 2.647 40 W HA 0.277 4.936 4.660 -0.001 0.000 0.328 40 W C -1.333 175.269 176.519 0.137 0.000 1.018 40 W CA -1.298 56.135 57.345 0.148 0.000 1.245 40 W CB 0.726 30.284 29.460 0.162 0.000 1.356 40 W HN 0.556 nan 8.180 nan 0.000 0.443 41 N N 6.361 124.980 118.700 -0.135 0.000 2.719 41 N HA 0.098 4.837 4.740 -0.001 0.000 0.243 41 N C 0.037 175.174 175.510 -0.622 0.000 1.104 41 N CA -0.114 52.757 53.050 -0.298 0.000 0.981 41 N CB 0.253 38.664 38.487 -0.126 0.000 1.290 41 N HN 0.471 nan 8.380 nan 0.000 0.513 42 M N 2.212 121.195 119.600 -1.028 0.000 2.252 42 M HA 0.001 4.481 4.480 -0.001 0.000 0.348 42 M C -0.615 175.362 176.300 -0.538 0.000 1.334 42 M CA 0.586 55.243 55.300 -1.072 0.000 1.071 42 M CB 0.091 32.025 32.600 -1.109 0.000 1.763 42 M HN 0.488 nan 8.290 nan 0.000 0.452 43 Q N 3.966 123.386 119.800 -0.633 0.000 2.430 43 Q HA 0.205 4.545 4.340 -0.001 0.000 0.245 43 Q C -0.623 175.203 176.000 -0.292 0.000 1.021 43 Q CA -0.403 55.020 55.803 -0.634 0.000 0.867 43 Q CB 0.545 28.633 28.738 -1.082 0.000 1.210 43 Q HN 0.591 nan 8.270 nan 0.000 0.487 44 N N 1.344 119.946 118.700 -0.164 0.000 2.411 44 N HA 0.037 4.776 4.740 -0.001 0.000 0.265 44 N C 0.909 176.409 175.510 -0.017 0.000 1.266 44 N CA 1.811 54.832 53.050 -0.048 0.000 0.889 44 N CB 0.372 38.834 38.487 -0.042 0.000 1.069 44 N HN 0.796 nan 8.380 nan 0.000 0.476 45 G N 1.851 110.681 108.800 0.050 0.000 2.179 45 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 45 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 45 G C -0.152 174.787 174.900 0.066 0.000 0.977 45 G CA 0.299 45.433 45.100 0.057 0.000 0.641 45 G HN 0.586 nan 8.290 nan 0.000 0.533 46 K N 0.287 120.729 120.400 0.071 0.000 2.098 46 K HA 0.674 4.994 4.320 -0.001 0.000 0.258 46 K C 0.376 177.121 176.600 0.241 0.000 0.973 46 K CA -0.930 55.426 56.287 0.115 0.000 0.898 46 K CB 1.742 34.246 32.500 0.006 0.000 1.057 46 K HN 0.139 nan 8.250 nan 0.000 0.447 47 V N 1.979 121.976 119.914 0.138 0.000 2.408 47 V HA 0.340 4.460 4.120 -0.001 0.000 0.267 47 V C 0.857 176.823 176.094 -0.214 0.000 1.047 47 V CA -0.349 61.927 62.300 -0.040 0.000 0.937 47 V CB 0.722 32.527 31.823 -0.030 0.000 0.999 47 V HN 0.821 nan 8.190 nan 0.000 0.472 48 G N 3.387 111.647 108.800 -0.900 0.000 2.552 48 G HA2 0.669 4.629 3.960 -0.001 0.000 0.324 48 G HA3 0.669 4.629 3.960 -0.001 0.000 0.324 48 G C -0.669 173.485 174.900 -1.243 0.000 1.217 48 G CA -0.458 43.792 45.100 -1.416 0.000 0.989 48 G HN 0.545 nan 8.290 nan 0.000 0.490 49 T N -0.008 114.139 114.554 -0.677 0.000 2.879 49 T HA 0.636 4.986 4.350 -0.001 0.000 0.290 49 T C -0.300 174.184 174.700 -0.361 0.000 0.993 49 T CA -0.091 61.744 62.100 -0.442 0.000 0.975 49 T CB 1.535 70.203 68.868 -0.333 0.000 0.981 49 T HN 0.903 nan 8.240 nan 0.000 0.439 50 A N 3.447 125.919 122.820 -0.579 0.000 2.318 50 A HA 0.737 5.056 4.320 -0.001 0.000 0.324 50 A C -0.717 176.496 177.584 -0.617 0.000 1.170 50 A CA -0.721 50.941 52.037 -0.625 0.000 0.810 50 A CB 0.682 19.055 19.000 -1.046 0.000 1.198 50 A HN 0.914 nan 8.150 nan 0.000 0.484 51 H N 1.920 120.884 119.070 -0.177 0.000 2.529 51 H HA 0.539 5.094 4.556 -0.001 0.000 0.348 51 H C -1.359 173.941 175.328 -0.046 0.000 1.079 51 H CA -0.311 55.684 56.048 -0.089 0.000 1.198 51 H CB 1.727 31.449 29.762 -0.067 0.000 1.521 51 H HN 0.486 nan 8.280 nan 0.000 0.514 52 I N 4.025 124.653 120.570 0.097 0.000 2.509 52 I HA 0.349 4.519 4.170 -0.001 0.000 0.293 52 I C -0.213 175.961 176.117 0.095 0.000 1.020 52 I CA -0.228 61.145 61.300 0.121 0.000 1.088 52 I CB 1.881 39.972 38.000 0.152 0.000 1.267 52 I HN 0.390 nan 8.210 nan 0.000 0.430 53 I N 5.636 126.231 120.570 0.041 0.000 2.656 53 I HA 0.437 4.606 4.170 -0.001 0.000 0.292 53 I C -1.606 174.399 176.117 -0.187 0.000 1.144 53 I CA -0.895 60.338 61.300 -0.112 0.000 1.038 53 I CB 2.364 40.308 38.000 -0.093 0.000 1.244 53 I HN 0.464 nan 8.210 nan 0.000 0.420 54 Y N 5.431 125.347 120.300 -0.639 0.000 2.479 54 Y HA 0.510 5.059 4.550 -0.001 0.000 0.338 54 Y C -1.376 174.262 175.900 -0.435 0.000 1.055 54 Y CA -0.906 56.856 58.100 -0.564 0.000 1.023 54 Y CB 1.748 39.663 38.460 -0.909 0.000 1.287 54 Y HN 0.733 nan 8.280 nan 0.000 0.447 55 N N 0.992 119.194 118.700 -0.832 0.000 2.272 55 N HA 0.316 5.056 4.740 -0.001 0.000 0.305 55 N C -0.038 174.908 175.510 -0.940 0.000 1.103 55 N CA -0.210 52.437 53.050 -0.673 0.000 0.791 55 N CB 2.027 40.298 38.487 -0.360 0.000 1.356 55 N HN 0.463 nan 8.380 nan 0.000 0.486 56 S N 0.753 116.159 115.700 -0.491 0.000 2.547 56 S HA -0.080 4.389 4.470 -0.001 0.000 0.235 56 S C 1.073 175.554 174.600 -0.199 0.000 0.980 56 S CA 0.722 58.779 58.200 -0.240 0.000 0.941 56 S CB -0.520 62.690 63.200 0.016 0.000 0.763 56 S HN 0.411 nan 8.310 nan 0.000 0.532 57 V N 1.392 121.174 119.914 -0.221 0.000 2.341 57 V HA 0.185 4.305 4.120 -0.001 0.000 0.240 57 V C 2.882 178.877 176.094 -0.165 0.000 1.035 57 V CA 1.561 63.769 62.300 -0.154 0.000 1.033 57 V CB -1.451 30.296 31.823 -0.128 0.000 0.678 57 V HN 0.599 nan 8.190 nan 0.000 0.464 58 G N -1.357 107.317 108.800 -0.211 0.000 2.572 58 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.216 58 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.216 58 G C 0.823 175.606 174.900 -0.194 0.000 1.133 58 G CA 0.374 45.365 45.100 -0.181 0.000 0.791 58 G HN 0.520 nan 8.290 nan 0.000 0.538 59 K N -0.989 119.230 120.400 -0.300 0.000 3.125 59 K HA -0.190 4.129 4.320 -0.001 0.000 0.268 59 K C 0.206 176.762 176.600 -0.072 0.000 1.078 59 K CA 0.497 56.670 56.287 -0.191 0.000 0.775 59 K CB -0.855 31.604 32.500 -0.070 0.000 1.253 59 K HN 0.471 nan 8.250 nan 0.000 0.486 60 R N 1.306 121.715 120.500 -0.151 0.000 2.476 60 R HA 0.354 4.694 4.340 -0.001 0.000 0.305 60 R C -1.339 175.033 176.300 0.121 0.000 0.965 60 R CA -0.902 55.195 56.100 -0.006 0.000 0.867 60 R CB 0.942 31.208 30.300 -0.056 0.000 1.176 60 R HN 0.094 nan 8.270 nan 0.000 0.447 61 L N 3.014 124.420 121.223 0.305 0.000 2.276 61 L HA 0.489 4.828 4.340 -0.001 0.000 0.286 61 L C -1.156 175.840 176.870 0.211 0.000 1.061 61 L CA 0.446 55.491 54.840 0.340 0.000 0.807 61 L CB 1.721 44.003 42.059 0.371 0.000 1.177 61 L HN 0.570 nan 8.230 nan 0.000 0.429 62 S N 3.404 119.191 115.700 0.145 0.000 2.548 62 S HA 0.968 5.437 4.470 -0.001 0.000 0.286 62 S C -0.958 173.705 174.600 0.105 0.000 1.098 62 S CA -0.369 57.892 58.200 0.103 0.000 0.930 62 S CB 1.837 65.061 63.200 0.040 0.000 1.070 62 S HN 0.962 nan 8.310 nan 0.000 0.480 63 A N 1.678 124.554 122.820 0.093 0.000 2.515 63 A HA 0.869 5.188 4.320 -0.001 0.000 0.298 63 A C -1.233 176.377 177.584 0.043 0.000 1.059 63 A CA -0.777 51.307 52.037 0.079 0.000 0.698 63 A CB 1.239 20.294 19.000 0.092 0.000 1.289 63 A HN 0.849 nan 8.150 nan 0.000 0.404 64 V N -0.219 119.717 119.914 0.037 0.000 2.789 64 V HA 0.804 4.923 4.120 -0.001 0.000 0.311 64 V C -0.549 175.529 176.094 -0.026 0.000 1.073 64 V CA -0.843 61.473 62.300 0.026 0.000 0.921 64 V CB 1.380 33.245 31.823 0.070 0.000 1.009 64 V HN 0.733 nan 8.190 nan 0.000 0.426 65 V N 2.925 122.786 119.914 -0.087 0.000 2.540 65 V HA 0.860 4.980 4.120 -0.001 0.000 0.302 65 V C 0.106 176.220 176.094 0.033 0.000 1.035 65 V CA -0.046 62.167 62.300 -0.145 0.000 0.873 65 V CB 1.653 33.169 31.823 -0.512 0.000 0.992 65 V HN 1.227 nan 8.190 nan 0.000 0.428 66 S N 3.726 119.426 115.700 -0.001 0.000 2.618 66 S HA 0.844 5.313 4.470 -0.001 0.000 0.277 66 S C -1.520 173.014 174.600 -0.109 0.000 1.138 66 S CA -0.754 57.488 58.200 0.070 0.000 0.844 66 S CB 1.877 65.139 63.200 0.103 0.000 1.127 66 S HN 0.401 nan 8.310 nan 0.000 0.474 67 Y N 0.412 120.790 120.300 0.129 0.000 2.587 67 Y HA 0.507 5.056 4.550 -0.001 0.000 0.337 67 Y C -1.772 174.152 175.900 0.040 0.000 1.065 67 Y CA -2.048 56.091 58.100 0.066 0.000 1.126 67 Y CB 1.389 39.900 38.460 0.085 0.000 1.279 67 Y HN 0.438 nan 8.280 nan 0.000 0.489 68 P HA -0.189 nan 4.420 nan 0.000 0.216 68 P C 0.924 178.282 177.300 0.097 0.000 1.150 68 P CA 1.814 64.980 63.100 0.109 0.000 0.837 68 P CB 0.133 31.883 31.700 0.083 0.000 0.786 69 N N -0.481 118.281 118.700 0.103 0.000 2.635 69 N HA -0.088 4.651 4.740 -0.001 0.000 0.191 69 N C 1.333 176.886 175.510 0.072 0.000 1.155 69 N CA 1.628 54.718 53.050 0.067 0.000 0.927 69 N CB -1.180 37.331 38.487 0.039 0.000 0.976 69 N HN 0.280 nan 8.380 nan 0.000 0.448 70 G N -0.855 108.005 108.800 0.100 0.000 2.213 70 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.236 70 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.236 70 G C -0.403 174.564 174.900 0.111 0.000 0.991 70 G CA 0.122 45.275 45.100 0.089 0.000 0.629 70 G HN 0.564 nan 8.290 nan 0.000 0.517 71 D N 1.617 122.101 120.400 0.141 0.000 2.450 71 D HA 0.475 5.114 4.640 -0.001 0.000 0.247 71 D C 0.525 176.967 176.300 0.237 0.000 1.162 71 D CA 1.373 55.473 54.000 0.167 0.000 0.879 71 D CB 0.865 41.759 40.800 0.156 0.000 1.163 71 D HN 0.761 nan 8.370 nan 0.000 0.472 72 S N 1.806 117.624 115.700 0.196 0.000 2.541 72 S HA 0.787 5.256 4.470 -0.001 0.000 0.271 72 S C -1.094 173.620 174.600 0.191 0.000 1.133 72 S CA -0.924 57.400 58.200 0.206 0.000 0.876 72 S CB 1.819 65.100 63.200 0.134 0.000 1.105 72 S HN 0.455 nan 8.310 nan 0.000 0.470 73 A N 1.786 124.728 122.820 0.205 0.000 2.355 73 A HA 0.919 5.239 4.320 -0.001 0.000 0.324 73 A C -0.236 177.397 177.584 0.081 0.000 1.117 73 A CA -0.746 51.392 52.037 0.169 0.000 0.785 73 A CB 1.609 20.770 19.000 0.269 0.000 1.254 73 A HN 0.907 nan 8.150 nan 0.000 0.453 74 T N 0.412 115.012 114.554 0.077 0.000 2.909 74 T HA 0.643 4.992 4.350 -0.001 0.000 0.299 74 T C -1.393 173.350 174.700 0.071 0.000 1.073 74 T CA -0.437 61.697 62.100 0.057 0.000 0.999 74 T CB 1.627 70.525 68.868 0.049 0.000 1.098 74 T HN 1.310 nan 8.240 nan 0.000 0.477 75 V N 1.512 121.470 119.914 0.074 0.000 2.969 75 V HA 0.811 4.931 4.120 -0.001 0.000 0.304 75 V C -1.454 174.706 176.094 0.111 0.000 1.192 75 V CA -0.249 62.109 62.300 0.096 0.000 0.962 75 V CB 2.476 34.361 31.823 0.103 0.000 1.045 75 V HN 0.961 nan 8.190 nan 0.000 0.428 76 S N 4.237 120.016 115.700 0.132 0.000 2.569 76 S HA 0.818 5.288 4.470 -0.001 0.000 0.280 76 S C -2.028 172.723 174.600 0.252 0.000 1.111 76 S CA -0.446 57.848 58.200 0.157 0.000 0.887 76 S CB 1.922 65.182 63.200 0.099 0.000 1.095 76 S HN 0.870 nan 8.310 nan 0.000 0.476 77 Y N 1.297 121.647 120.300 0.084 0.000 2.401 77 Y HA 0.347 4.897 4.550 -0.001 0.000 0.330 77 Y C -1.597 174.360 175.900 0.095 0.000 1.071 77 Y CA -1.088 57.062 58.100 0.083 0.000 1.049 77 Y CB 1.071 39.587 38.460 0.093 0.000 1.239 77 Y HN 0.534 nan 8.280 nan 0.000 0.437 78 D N 4.620 124.797 120.400 -0.372 0.000 2.358 78 D HA 0.383 5.022 4.640 -0.001 0.000 0.258 78 D C -0.983 175.017 176.300 -0.499 0.000 1.223 78 D CA 0.847 54.653 54.000 -0.323 0.000 0.886 78 D CB 1.257 41.902 40.800 -0.259 0.000 1.120 78 D HN 0.352 nan 8.370 nan 0.000 0.482 79 V N 2.801 122.624 119.914 -0.152 0.000 2.924 79 V HA 0.203 4.322 4.120 -0.001 0.000 0.300 79 V C -1.715 174.446 176.094 0.111 0.000 1.227 79 V CA -0.876 61.389 62.300 -0.058 0.000 0.954 79 V CB 2.583 34.445 31.823 0.066 0.000 1.055 79 V HN 0.315 nan 8.190 nan 0.000 0.429 80 D N 5.035 125.460 120.400 0.042 0.000 2.396 80 D HA 0.349 4.988 4.640 -0.001 0.000 0.225 80 D C 0.905 177.190 176.300 -0.025 0.000 1.121 80 D CA -0.088 53.939 54.000 0.045 0.000 0.853 80 D CB 1.550 42.327 40.800 -0.037 0.000 1.043 80 D HN 0.582 nan 8.370 nan 0.000 0.500 81 L N 2.592 123.799 121.223 -0.026 0.000 2.395 81 L HA -0.042 4.298 4.340 -0.001 0.000 0.218 81 L C 1.490 178.221 176.870 -0.232 0.000 1.130 81 L CA 0.381 55.156 54.840 -0.109 0.000 0.826 81 L CB 0.046 41.983 42.059 -0.203 0.000 0.941 81 L HN 0.356 nan 8.230 nan 0.000 0.451 82 D N 0.099 120.173 120.400 -0.545 0.000 2.263 82 D HA -0.163 4.476 4.640 -0.001 0.000 0.208 82 D C 1.289 177.120 176.300 -0.780 0.000 0.971 82 D CA 0.895 54.043 54.000 -1.421 0.000 0.867 82 D CB -0.267 39.646 40.800 -1.479 0.000 0.929 82 D HN 0.342 nan 8.370 nan 0.000 0.492 83 N N -0.039 118.449 118.700 -0.353 0.000 2.463 83 N HA -0.013 4.726 4.740 -0.001 0.000 0.181 83 N C 1.609 177.095 175.510 -0.039 0.000 1.078 83 N CA 0.152 53.105 53.050 -0.162 0.000 0.902 83 N CB 0.725 39.152 38.487 -0.101 0.000 0.970 83 N HN 0.146 nan 8.380 nan 0.000 0.451 84 V N -0.302 119.606 119.914 -0.009 0.000 2.854 84 V HA 0.252 4.372 4.120 -0.001 0.000 0.236 84 V C 0.809 176.995 176.094 0.153 0.000 1.157 84 V CA 0.283 62.629 62.300 0.076 0.000 1.187 84 V CB 0.474 32.344 31.823 0.077 0.000 0.949 84 V HN 0.001 nan 8.190 nan 0.000 0.488 85 L N 1.931 123.291 121.223 0.228 0.000 2.360 85 L HA 0.444 4.784 4.340 -0.001 0.000 0.271 85 L C -2.312 174.889 176.870 0.552 0.000 1.057 85 L CA -1.837 53.202 54.840 0.333 0.000 0.803 85 L CB 1.398 43.651 42.059 0.323 0.000 1.207 85 L HN 0.105 nan 8.230 nan 0.000 0.445 86 P HA -0.032 nan 4.420 nan 0.000 0.271 86 P C 0.145 177.422 177.300 -0.039 0.000 1.233 86 P CA -0.194 63.042 63.100 0.228 0.000 0.789 86 P CB 0.568 32.344 31.700 0.127 0.000 0.951 87 E N 0.717 120.540 120.200 -0.629 0.000 2.118 87 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 87 E C -0.453 175.830 176.600 -0.529 0.000 0.992 87 E CA 1.002 56.672 56.400 -1.217 0.000 0.804 87 E CB -0.040 28.989 29.700 -1.118 0.000 0.741 87 E HN 0.402 nan 8.360 nan 0.000 0.458 88 W N 0.605 121.792 121.300 -0.189 0.000 2.529 88 W HA 0.430 5.089 4.660 -0.001 0.000 0.321 88 W C -0.634 175.858 176.519 -0.044 0.000 1.047 88 W CA -0.856 56.437 57.345 -0.086 0.000 1.216 88 W CB 1.769 31.145 29.460 -0.141 0.000 1.357 88 W HN -0.098 nan 8.180 nan 0.000 0.489 89 V N 0.441 120.481 119.914 0.209 0.000 3.160 89 V HA 0.695 4.815 4.120 -0.001 0.000 0.310 89 V C -0.560 175.585 176.094 0.086 0.000 1.181 89 V CA -1.783 60.582 62.300 0.108 0.000 1.047 89 V CB 2.102 33.950 31.823 0.043 0.000 1.068 89 V HN 0.561 nan 8.190 nan 0.000 0.441 90 R N 0.201 120.701 120.500 0.001 0.000 2.832 90 R HA 0.876 5.215 4.340 -0.001 0.000 0.271 90 R C -1.013 175.159 176.300 -0.214 0.000 0.996 90 R CA -0.575 55.493 56.100 -0.053 0.000 0.977 90 R CB 2.257 32.523 30.300 -0.056 0.000 1.168 90 R HN 0.972 nan 8.270 nan 0.000 0.482 91 V N -1.770 117.985 119.914 -0.265 0.000 2.960 91 V HA 1.018 5.138 4.120 -0.001 0.000 0.315 91 V C -0.066 175.783 176.094 -0.407 0.000 1.087 91 V CA -0.572 61.424 62.300 -0.506 0.000 0.982 91 V CB 1.844 33.335 31.823 -0.553 0.000 1.039 91 V HN 0.924 nan 8.190 nan 0.000 0.437 92 G N 1.188 109.460 108.800 -0.880 0.000 2.523 92 G HA2 0.587 4.546 3.960 -0.001 0.000 0.291 92 G HA3 0.587 4.546 3.960 -0.001 0.000 0.291 92 G C -1.973 172.296 174.900 -1.052 0.000 1.450 92 G CA -0.995 43.555 45.100 -0.917 0.000 0.790 92 G HN 0.883 nan 8.290 nan 0.000 0.496 93 L N 0.602 121.349 121.223 -0.794 0.000 2.346 93 L HA 0.795 5.135 4.340 -0.001 0.000 0.274 93 L C 0.112 176.919 176.870 -0.106 0.000 1.007 93 L CA -0.891 53.595 54.840 -0.589 0.000 0.818 93 L CB 2.073 43.542 42.059 -0.982 0.000 1.284 93 L HN 0.535 nan 8.230 nan 0.000 0.424 94 S N 1.280 116.940 115.700 -0.067 0.000 2.548 94 S HA 0.935 5.405 4.470 -0.001 0.000 0.286 94 S C -1.184 173.321 174.600 -0.158 0.000 1.098 94 S CA -0.290 57.842 58.200 -0.112 0.000 0.930 94 S CB 1.983 65.020 63.200 -0.272 0.000 1.070 94 S HN 0.773 nan 8.310 nan 0.000 0.480 95 A N 1.899 124.635 122.820 -0.140 0.000 2.606 95 A HA 0.909 5.228 4.320 -0.001 0.000 0.293 95 A C -0.880 176.653 177.584 -0.084 0.000 1.082 95 A CA -0.521 51.455 52.037 -0.101 0.000 0.685 95 A CB 1.449 20.396 19.000 -0.087 0.000 1.284 95 A HN 1.505 nan 8.150 nan 0.000 0.408 96 S N -0.545 115.123 115.700 -0.053 0.000 2.570 96 S HA 0.882 5.352 4.470 -0.001 0.000 0.270 96 S C -0.478 174.107 174.600 -0.025 0.000 1.149 96 S CA 0.002 58.174 58.200 -0.047 0.000 0.837 96 S CB 1.402 64.571 63.200 -0.052 0.000 1.124 96 S HN 2.019 nan 8.310 nan 0.000 0.465 97 T N -1.559 112.976 114.554 -0.031 0.000 2.924 97 T HA 0.919 5.269 4.350 -0.001 0.000 0.291 97 T C 0.423 175.088 174.700 -0.058 0.000 1.045 97 T CA -0.205 61.877 62.100 -0.030 0.000 1.015 97 T CB 1.393 70.251 68.868 -0.017 0.000 1.103 97 T HN 1.229 nan 8.240 nan 0.000 0.496 98 G N 0.368 109.113 108.800 -0.091 0.000 3.366 98 G HA2 0.455 4.414 3.960 -0.001 0.000 0.179 98 G HA3 0.455 4.414 3.960 -0.001 0.000 0.179 98 G C 0.221 175.008 174.900 -0.187 0.000 1.143 98 G CA -0.679 44.343 45.100 -0.131 0.000 0.810 98 G HN 0.568 nan 8.290 nan 0.000 0.697 99 L N 0.107 121.147 121.223 -0.306 0.000 2.083 99 L HA 0.203 4.542 4.340 -0.001 0.000 0.209 99 L C 0.825 177.347 176.870 -0.581 0.000 1.083 99 L CA 0.570 55.128 54.840 -0.470 0.000 0.752 99 L CB -1.379 40.339 42.059 -0.568 0.000 0.899 99 L HN 0.272 nan 8.230 nan 0.000 0.433 100 Y N 0.376 120.581 120.300 -0.158 0.000 2.403 100 Y HA 0.514 5.063 4.550 -0.001 0.000 0.323 100 Y C 0.822 176.673 175.900 -0.081 0.000 1.226 100 Y CA -1.317 56.721 58.100 -0.104 0.000 1.235 100 Y CB 0.657 39.025 38.460 -0.153 0.000 1.248 100 Y HN 0.020 nan 8.280 nan 0.000 0.489 101 K N 0.424 120.921 120.400 0.162 0.000 2.495 101 K HA 0.752 5.072 4.320 -0.001 0.000 0.268 101 K C -1.655 174.996 176.600 0.085 0.000 1.008 101 K CA -0.968 55.369 56.287 0.083 0.000 0.882 101 K CB 3.315 35.846 32.500 0.051 0.000 1.443 101 K HN 0.826 nan 8.250 nan 0.000 0.447 102 E N -0.475 119.765 120.200 0.066 0.000 2.388 102 E HA 0.138 4.487 4.350 -0.001 0.000 0.281 102 E C -1.205 175.436 176.600 0.068 0.000 1.046 102 E CA -0.983 55.463 56.400 0.076 0.000 0.825 102 E CB 1.166 30.920 29.700 0.090 0.000 1.243 102 E HN 0.678 nan 8.360 nan 0.000 0.438 103 T N 0.034 114.634 114.554 0.077 0.000 2.916 103 T HA 0.225 4.575 4.350 -0.001 0.000 0.303 103 T C -0.113 174.644 174.700 0.095 0.000 1.025 103 T CA -0.337 61.808 62.100 0.075 0.000 1.142 103 T CB -0.093 68.823 68.868 0.081 0.000 0.947 103 T HN 0.518 nan 8.240 nan 0.000 0.544 104 N N 1.806 120.545 118.700 0.065 0.000 2.914 104 N HA 0.247 4.986 4.740 -0.001 0.000 0.304 104 N C -0.952 174.593 175.510 0.059 0.000 1.727 104 N CA -0.515 52.576 53.050 0.069 0.000 0.986 104 N CB 0.904 39.399 38.487 0.013 0.000 1.297 104 N HN 0.600 nan 8.380 nan 0.000 0.490 105 T N 1.536 116.158 114.554 0.113 0.000 2.749 105 T HA 0.288 4.637 4.350 -0.001 0.000 0.295 105 T C 0.275 175.066 174.700 0.152 0.000 0.936 105 T CA -0.209 61.946 62.100 0.092 0.000 1.060 105 T CB 0.817 69.749 68.868 0.107 0.000 0.904 105 T HN 0.121 nan 8.240 nan 0.000 0.500 106 I N 4.840 125.450 120.570 0.067 0.000 2.321 106 I HA 0.208 4.378 4.170 -0.001 0.000 0.291 106 I C 0.478 176.736 176.117 0.235 0.000 0.998 106 I CA -0.535 60.859 61.300 0.157 0.000 1.227 106 I CB 1.321 39.309 38.000 -0.021 0.000 1.368 106 I HN 0.527 nan 8.210 nan 0.000 0.466 107 L N 4.502 125.928 121.223 0.339 0.000 2.354 107 L HA 0.105 4.445 4.340 -0.001 0.000 0.212 107 L C 0.919 178.096 176.870 0.511 0.000 1.091 107 L CA 0.771 55.826 54.840 0.359 0.000 0.828 107 L CB -0.246 41.945 42.059 0.221 0.000 0.973 107 L HN 0.797 nan 8.230 nan 0.000 0.461 108 S N -2.705 113.326 115.700 0.553 0.000 2.570 108 S HA 0.576 5.045 4.470 -0.001 0.000 0.270 108 S C -2.016 173.026 174.600 0.737 0.000 1.149 108 S CA -0.734 57.794 58.200 0.546 0.000 0.837 108 S CB 1.857 65.238 63.200 0.301 0.000 1.124 108 S HN 0.095 nan 8.310 nan 0.000 0.465 109 W N 2.320 123.925 121.300 0.508 0.000 3.615 109 W HA 0.678 5.338 4.660 -0.001 0.000 0.319 109 W C -1.385 175.356 176.519 0.371 0.000 1.172 109 W CA -0.100 57.568 57.345 0.537 0.000 1.240 109 W CB 1.443 31.340 29.460 0.729 0.000 1.313 109 W HN 1.337 nan 8.180 nan 0.000 0.487 110 S N 4.565 120.332 115.700 0.111 0.000 2.595 110 S HA 0.903 5.372 4.470 -0.001 0.000 0.281 110 S C -1.677 172.614 174.600 -0.515 0.000 1.117 110 S CA -0.680 57.272 58.200 -0.413 0.000 0.873 110 S CB 2.747 65.817 63.200 -0.216 0.000 1.108 110 S HN 0.824 nan 8.310 nan 0.000 0.477 111 F N 0.348 119.569 119.950 -1.216 0.000 2.650 111 F HA 0.650 5.176 4.527 -0.001 0.000 0.310 111 F C -1.486 173.908 175.800 -0.677 0.000 1.112 111 F CA -0.008 57.438 58.000 -0.923 0.000 0.986 111 F CB 2.004 40.257 39.000 -1.245 0.000 1.285 111 F HN 0.760 nan 8.300 nan 0.000 0.440 112 T N 3.602 117.517 114.554 -1.065 0.000 2.879 112 T HA 0.492 4.841 4.350 -0.001 0.000 0.290 112 T C -1.267 172.885 174.700 -0.913 0.000 0.993 112 T CA -0.685 60.989 62.100 -0.711 0.000 0.975 112 T CB 1.595 70.293 68.868 -0.284 0.000 0.981 112 T HN 0.555 nan 8.240 nan 0.000 0.439 113 S N 2.643 118.023 115.700 -0.532 0.000 2.473 113 S HA 0.614 5.084 4.470 -0.001 0.000 0.307 113 S C -0.981 173.600 174.600 -0.031 0.000 1.094 113 S CA -0.846 57.262 58.200 -0.154 0.000 1.070 113 S CB 0.400 63.693 63.200 0.155 0.000 1.019 113 S HN 0.535 nan 8.310 nan 0.000 0.480 114 K N 2.890 123.292 120.400 0.004 0.000 2.378 114 K HA 0.575 4.895 4.320 -0.001 0.000 0.252 114 K C -1.655 174.955 176.600 0.016 0.000 0.931 114 K CA -0.945 55.344 56.287 0.003 0.000 0.794 114 K CB 2.166 34.649 32.500 -0.028 0.000 1.181 114 K HN 0.395 nan 8.250 nan 0.000 0.425 115 L N 2.717 123.940 121.223 0.000 0.000 2.404 115 L HA 0.327 4.667 4.340 -0.001 0.000 0.272 115 L C -1.381 175.476 176.870 -0.022 0.000 0.980 115 L CA -0.372 54.449 54.840 -0.032 0.000 0.836 115 L CB 1.275 43.262 42.059 -0.120 0.000 1.238 115 L HN 0.458 nan 8.230 nan 0.000 0.408 116 K N 3.544 123.933 120.400 -0.018 0.000 2.265 116 K HA 0.569 4.889 4.320 -0.001 0.000 0.267 116 K C -0.227 176.371 176.600 -0.004 0.000 0.994 116 K CA -0.513 55.770 56.287 -0.007 0.000 0.860 116 K CB 1.650 34.142 32.500 -0.014 0.000 1.099 116 K HN 0.655 nan 8.250 nan 0.000 0.448 117 S N 1.921 117.626 115.700 0.010 0.000 2.669 117 S HA 0.103 4.573 4.470 -0.001 0.000 0.270 117 S C 1.067 175.680 174.600 0.022 0.000 1.225 117 S CA -0.616 57.596 58.200 0.019 0.000 0.991 117 S CB 0.681 63.902 63.200 0.034 0.000 0.987 117 S HN 0.580 nan 8.310 nan 0.000 0.552 118 N N 1.448 120.163 118.700 0.026 0.000 2.200 118 N HA -0.153 4.587 4.740 -0.001 0.000 0.199 118 N C 0.539 176.064 175.510 0.025 0.000 0.987 118 N CA 1.843 54.907 53.050 0.023 0.000 0.908 118 N CB -0.918 37.585 38.487 0.027 0.000 1.035 118 N HN 0.606 nan 8.380 nan 0.000 0.481 119 S N 0.417 116.138 115.700 0.035 0.000 2.738 119 S HA 0.150 4.619 4.470 -0.001 0.000 0.227 119 S C -0.250 174.388 174.600 0.064 0.000 1.311 119 S CA -0.266 57.961 58.200 0.044 0.000 1.249 119 S CB 0.310 63.536 63.200 0.044 0.000 1.030 119 S HN 0.242 nan 8.310 nan 0.000 0.512 120 T N 3.503 118.097 114.554 0.066 0.000 1.309 120 T HA -0.186 4.163 4.350 -0.001 0.000 0.685 120 T C 0.210 175.061 174.700 0.251 0.000 0.967 120 T CA 0.435 62.607 62.100 0.121 0.000 3.630 120 T CB -1.190 67.757 68.868 0.132 0.000 2.070 120 T HN 0.871 nan 8.240 nan 0.000 0.393 121 H N 0.052 119.122 119.070 -0.001 0.000 3.047 121 H HA -0.140 4.416 4.556 -0.001 0.000 0.263 121 H C 0.566 175.896 175.328 0.004 0.000 1.168 121 H CA 0.926 56.974 56.048 -0.001 0.000 1.152 121 H CB -0.483 29.279 29.762 -0.000 0.000 1.278 121 H HN 0.546 nan 8.280 nan 0.000 0.339 122 E N 1.615 121.873 120.200 0.096 0.000 2.330 122 E HA 0.082 4.431 4.350 -0.001 0.000 0.210 122 E C 0.198 176.828 176.600 0.050 0.000 1.256 122 E CA 0.184 56.626 56.400 0.069 0.000 1.346 122 E CB -0.008 29.726 29.700 0.057 0.000 1.308 122 E HN 0.303 nan 8.360 nan 0.000 0.441 123 T N 1.524 116.105 114.554 0.045 0.000 2.794 123 T HA 0.233 4.582 4.350 -0.001 0.000 0.296 123 T C 0.360 175.087 174.700 0.044 0.000 0.949 123 T CA -0.528 61.590 62.100 0.030 0.000 1.101 123 T CB 0.525 69.400 68.868 0.012 0.000 0.905 123 T HN -0.037 nan 8.240 nan 0.000 0.516 124 N N 1.685 120.414 118.700 0.048 0.000 2.473 124 N HA 0.697 5.436 4.740 -0.001 0.000 0.291 124 N C -0.686 174.860 175.510 0.060 0.000 1.083 124 N CA -0.498 52.595 53.050 0.071 0.000 0.951 124 N CB 1.479 40.027 38.487 0.101 0.000 1.164 124 N HN 0.823 nan 8.380 nan 0.000 0.480 125 A N 1.028 123.893 122.820 0.075 0.000 2.515 125 A HA 0.683 5.002 4.320 -0.001 0.000 0.298 125 A C -1.697 175.946 177.584 0.099 0.000 1.059 125 A CA -0.543 51.530 52.037 0.060 0.000 0.698 125 A CB 1.138 20.151 19.000 0.022 0.000 1.289 125 A HN 0.517 nan 8.150 nan 0.000 0.404 126 L N 1.701 122.986 121.223 0.104 0.000 2.381 126 L HA 0.802 5.141 4.340 -0.001 0.000 0.274 126 L C -0.891 176.022 176.870 0.072 0.000 0.988 126 L CA -0.111 54.815 54.840 0.144 0.000 0.824 126 L CB 1.706 43.919 42.059 0.257 0.000 1.263 126 L HN 0.918 nan 8.230 nan 0.000 0.410 127 H N 4.258 123.283 119.070 -0.075 0.000 2.717 127 H HA 0.746 5.302 4.556 -0.001 0.000 0.366 127 H C -1.682 173.511 175.328 -0.225 0.000 1.132 127 H CA -0.656 55.252 56.048 -0.233 0.000 1.180 127 H CB 1.462 31.096 29.762 -0.214 0.000 1.678 127 H HN 0.510 nan 8.280 nan 0.000 0.537 128 F N 2.806 122.105 119.950 -1.086 0.000 2.626 128 F HA 0.612 5.139 4.527 -0.001 0.000 0.311 128 F C -1.697 173.316 175.800 -1.311 0.000 1.088 128 F CA -1.388 55.898 58.000 -1.191 0.000 0.949 128 F CB 1.824 40.074 39.000 -1.250 0.000 1.322 128 F HN 0.613 nan 8.300 nan 0.000 0.461 129 M N 3.404 122.493 119.600 -0.851 0.000 2.277 129 M HA 0.594 5.074 4.480 -0.001 0.000 0.282 129 M C -2.536 173.408 176.300 -0.593 0.000 1.074 129 M CA -0.341 54.608 55.300 -0.585 0.000 0.954 129 M CB 1.723 34.161 32.600 -0.270 0.000 1.672 129 M HN 0.658 nan 8.290 nan 0.000 0.471 130 F N 3.973 123.887 119.950 -0.059 0.000 2.403 130 F HA 0.447 4.974 4.527 -0.001 0.000 0.355 130 F C 0.740 176.411 175.800 -0.215 0.000 1.119 130 F CA -0.683 57.159 58.000 -0.263 0.000 1.007 130 F CB 0.969 39.604 39.000 -0.610 0.000 1.194 130 F HN 0.590 nan 8.300 nan 0.000 0.443 131 N N 1.901 120.592 118.700 -0.015 0.000 2.236 131 N HA 0.004 4.743 4.740 -0.001 0.000 0.196 131 N C -0.323 175.194 175.510 0.012 0.000 1.114 131 N CA 0.242 53.314 53.050 0.036 0.000 0.859 131 N CB 0.767 39.283 38.487 0.047 0.000 0.982 131 N HN 0.712 nan 8.380 nan 0.000 0.493 132 Q N -0.194 119.539 119.800 -0.112 0.000 2.295 132 Q HA 0.339 4.678 4.340 -0.001 0.000 0.268 132 Q C -1.937 173.952 176.000 -0.186 0.000 1.010 132 Q CA -0.504 55.278 55.803 -0.035 0.000 0.856 132 Q CB 1.012 29.772 28.738 0.038 0.000 1.349 132 Q HN -0.146 nan 8.270 nan 0.000 0.412 133 F N 1.238 121.255 119.950 0.112 0.000 2.469 133 F HA 0.632 5.158 4.527 -0.001 0.000 0.332 133 F C 0.266 176.088 175.800 0.038 0.000 1.103 133 F CA -0.484 57.545 58.000 0.049 0.000 0.979 133 F CB 2.480 41.490 39.000 0.016 0.000 1.137 133 F HN 0.463 nan 8.300 nan 0.000 0.463 134 S N 1.582 117.383 115.700 0.168 0.000 2.681 134 S HA 0.298 4.768 4.470 -0.001 0.000 0.299 134 S C 1.026 175.676 174.600 0.083 0.000 1.113 134 S CA -0.873 57.388 58.200 0.102 0.000 1.013 134 S CB 1.827 65.067 63.200 0.066 0.000 1.076 134 S HN 0.627 nan 8.310 nan 0.000 0.534 135 K N 0.537 120.971 120.400 0.057 0.000 2.152 135 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 135 K C -0.045 176.569 176.600 0.023 0.000 1.048 135 K CA 1.262 57.571 56.287 0.037 0.000 0.933 135 K CB 0.051 32.567 32.500 0.028 0.000 0.721 135 K HN 0.427 nan 8.250 nan 0.000 0.447 136 D N 0.475 120.887 120.400 0.020 0.000 2.438 136 D HA 0.043 4.683 4.640 -0.001 0.000 0.257 136 D C -1.400 174.901 176.300 0.002 0.000 1.148 136 D CA -0.370 53.633 54.000 0.004 0.000 0.902 136 D CB 0.827 41.626 40.800 -0.002 0.000 1.062 136 D HN -0.235 nan 8.370 nan 0.000 0.518 137 Q N 2.945 122.744 119.800 -0.001 0.000 2.563 137 Q HA 0.234 4.573 4.340 -0.001 0.000 0.232 137 Q C 0.461 176.434 176.000 -0.045 0.000 1.106 137 Q CA -0.212 55.586 55.803 -0.008 0.000 0.913 137 Q CB 0.693 29.435 28.738 0.008 0.000 1.175 137 Q HN 0.330 nan 8.270 nan 0.000 0.540 138 K N 0.903 121.261 120.400 -0.071 0.000 2.439 138 K HA -0.081 4.238 4.320 -0.001 0.000 0.197 138 K C 0.096 176.537 176.600 -0.266 0.000 1.041 138 K CA 1.062 57.257 56.287 -0.153 0.000 0.970 138 K CB 0.484 32.877 32.500 -0.179 0.000 0.773 138 K HN 0.500 nan 8.250 nan 0.000 0.479 139 D N 0.167 120.467 120.400 -0.166 0.000 2.339 139 D HA 0.003 4.642 4.640 -0.001 0.000 0.217 139 D C 0.334 176.533 176.300 -0.169 0.000 1.050 139 D CA 0.083 53.950 54.000 -0.221 0.000 0.856 139 D CB -0.040 40.751 40.800 -0.015 0.000 0.922 139 D HN 0.040 nan 8.370 nan 0.000 0.518 140 L N 0.601 121.779 121.223 -0.076 0.000 2.329 140 L HA 0.443 4.782 4.340 -0.001 0.000 0.279 140 L C -0.023 176.877 176.870 0.049 0.000 1.014 140 L CA -1.084 53.744 54.840 -0.019 0.000 0.814 140 L CB 2.362 44.397 42.059 -0.040 0.000 1.257 140 L HN -0.217 nan 8.230 nan 0.000 0.424 141 I N 4.228 124.824 120.570 0.044 0.000 2.337 141 I HA 0.209 4.378 4.170 -0.001 0.000 0.291 141 I C -0.275 175.842 176.117 0.001 0.000 1.046 141 I CA -0.085 61.226 61.300 0.018 0.000 1.324 141 I CB 0.632 38.599 38.000 -0.054 0.000 1.409 141 I HN 0.324 nan 8.210 nan 0.000 0.494 142 L N 7.502 128.720 121.223 -0.007 0.000 2.289 142 L HA 0.444 4.783 4.340 -0.001 0.000 0.285 142 L C -0.181 176.671 176.870 -0.030 0.000 1.049 142 L CA -0.443 54.381 54.840 -0.026 0.000 0.804 142 L CB 0.918 42.957 42.059 -0.034 0.000 1.195 142 L HN 0.579 nan 8.230 nan 0.000 0.428 143 Q N 1.595 121.373 119.800 -0.038 0.000 2.377 143 Q HA 0.579 4.918 4.340 -0.001 0.000 0.271 143 Q C 0.493 176.460 176.000 -0.056 0.000 1.077 143 Q CA -0.160 55.617 55.803 -0.044 0.000 0.820 143 Q CB 2.559 31.271 28.738 -0.043 0.000 1.347 143 Q HN 0.823 nan 8.270 nan 0.000 0.444 144 G N 2.385 111.152 108.800 -0.055 0.000 2.591 144 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.298 144 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.298 144 G C 0.073 174.942 174.900 -0.052 0.000 1.195 144 G CA 0.465 45.531 45.100 -0.057 0.000 0.989 144 G HN 0.747 nan 8.290 nan 0.000 0.551 145 D N 2.029 122.396 120.400 -0.056 0.000 2.340 145 D HA 0.403 5.042 4.640 -0.001 0.000 0.220 145 D C 1.539 177.806 176.300 -0.055 0.000 1.039 145 D CA 0.905 54.875 54.000 -0.050 0.000 0.866 145 D CB -0.293 40.480 40.800 -0.046 0.000 0.913 145 D HN 0.890 nan 8.370 nan 0.000 0.523 146 A N 1.325 124.105 122.820 -0.067 0.000 2.566 146 A HA 0.321 4.640 4.320 -0.001 0.000 0.245 146 A C 0.862 178.403 177.584 -0.071 0.000 1.056 146 A CA 0.306 52.294 52.037 -0.082 0.000 0.757 146 A CB -0.161 18.783 19.000 -0.093 0.000 0.979 146 A HN 0.182 nan 8.150 nan 0.000 0.508 147 T N -0.216 114.291 114.554 -0.078 0.000 2.901 147 T HA 0.848 5.198 4.350 -0.001 0.000 0.293 147 T C -0.217 174.433 174.700 -0.083 0.000 1.084 147 T CA -0.056 62.008 62.100 -0.061 0.000 1.008 147 T CB 1.736 70.582 68.868 -0.036 0.000 1.170 147 T HN 1.218 nan 8.240 nan 0.000 0.509 148 T N -2.840 111.686 114.554 -0.047 0.000 2.901 148 T HA 0.767 5.117 4.350 -0.001 0.000 0.293 148 T C 0.989 175.712 174.700 0.039 0.000 1.084 148 T CA -0.118 61.970 62.100 -0.020 0.000 1.008 148 T CB 1.243 70.132 68.868 0.036 0.000 1.170 148 T HN 2.005 nan 8.240 nan 0.000 0.509 149 G N 1.061 109.918 108.800 0.096 0.000 2.313 149 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.215 149 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.215 149 G C 0.375 175.321 174.900 0.076 0.000 1.023 149 G CA 0.038 45.193 45.100 0.092 0.000 0.626 149 G HN 1.592 nan 8.290 nan 0.000 0.503 150 T N 0.976 115.563 114.554 0.055 0.000 2.800 150 T HA 0.404 4.753 4.350 -0.001 0.000 0.266 150 T C 0.476 175.215 174.700 0.065 0.000 0.939 150 T CA 0.730 62.858 62.100 0.047 0.000 1.199 150 T CB 0.538 69.422 68.868 0.027 0.000 0.899 150 T HN 0.552 nan 8.240 nan 0.000 0.555 151 D N 2.222 122.662 120.400 0.067 0.000 2.945 151 D HA -0.209 4.430 4.640 -0.001 0.000 0.225 151 D C 1.231 177.597 176.300 0.110 0.000 1.158 151 D CA 1.300 55.348 54.000 0.079 0.000 0.805 151 D CB -1.331 39.514 40.800 0.074 0.000 1.098 151 D HN 1.269 nan 8.370 nan 0.000 0.426 152 G N -0.387 108.488 108.800 0.126 0.000 2.168 152 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.257 152 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.257 152 G C 0.231 175.306 174.900 0.293 0.000 0.997 152 G CA 0.686 45.891 45.100 0.176 0.000 0.708 152 G HN 0.439 nan 8.290 nan 0.000 0.520 153 N N -0.880 117.966 118.700 0.244 0.000 2.471 153 N HA 0.707 5.446 4.740 -0.001 0.000 0.288 153 N C -0.569 174.938 175.510 -0.004 0.000 1.220 153 N CA -0.735 52.455 53.050 0.234 0.000 0.893 153 N CB 1.669 40.232 38.487 0.126 0.000 1.256 153 N HN 0.345 nan 8.380 nan 0.000 0.534 154 L N 0.746 121.746 121.223 -0.371 0.000 2.298 154 L HA 0.410 4.749 4.340 -0.001 0.000 0.284 154 L C -0.639 176.067 176.870 -0.273 0.000 1.013 154 L CA -0.210 54.284 54.840 -0.577 0.000 0.824 154 L CB 0.749 42.033 42.059 -1.293 0.000 1.221 154 L HN 0.278 nan 8.230 nan 0.000 0.418 155 E N 5.914 126.016 120.200 -0.164 0.000 2.055 155 E HA 0.200 4.549 4.350 -0.001 0.000 0.274 155 E C 0.725 177.259 176.600 -0.109 0.000 0.949 155 E CA -0.121 56.224 56.400 -0.092 0.000 0.775 155 E CB 1.597 31.269 29.700 -0.046 0.000 1.097 155 E HN 0.800 nan 8.360 nan 0.000 0.404 156 L N 1.535 122.690 121.223 -0.113 0.000 2.217 156 L HA -0.076 4.264 4.340 -0.001 0.000 0.211 156 L C 1.288 178.108 176.870 -0.084 0.000 1.107 156 L CA 1.060 55.828 54.840 -0.120 0.000 0.783 156 L CB -0.086 41.891 42.059 -0.137 0.000 0.919 156 L HN 0.413 nan 8.230 nan 0.000 0.442 157 T N -3.690 110.829 114.554 -0.058 0.000 2.907 157 T HA 0.423 4.772 4.350 -0.001 0.000 0.290 157 T C -0.278 174.404 174.700 -0.029 0.000 1.066 157 T CA -0.931 61.143 62.100 -0.043 0.000 1.012 157 T CB 2.124 70.971 68.868 -0.034 0.000 1.184 157 T HN -0.111 nan 8.240 nan 0.000 0.522 158 R N 0.380 120.865 120.500 -0.026 0.000 2.489 158 R HA 0.534 4.873 4.340 -0.001 0.000 0.287 158 R C -1.119 175.177 176.300 -0.007 0.000 1.053 158 R CA -0.117 55.972 56.100 -0.018 0.000 1.036 158 R CB 0.076 30.364 30.300 -0.020 0.000 0.966 158 R HN 0.550 nan 8.270 nan 0.000 0.432 159 V N 4.410 124.322 119.914 -0.002 0.000 2.531 159 V HA 0.216 4.335 4.120 -0.001 0.000 0.301 159 V C 0.004 176.102 176.094 0.007 0.000 1.034 159 V CA -0.799 61.506 62.300 0.008 0.000 0.865 159 V CB 1.709 33.541 31.823 0.014 0.000 0.995 159 V HN 1.030 nan 8.190 nan 0.000 0.424 160 S N 3.404 119.109 115.700 0.009 0.000 2.587 160 S HA 0.084 4.553 4.470 -0.001 0.000 0.260 160 S C 1.446 176.053 174.600 0.011 0.000 1.353 160 S CA 0.289 58.494 58.200 0.008 0.000 0.995 160 S CB 1.024 64.229 63.200 0.008 0.000 0.912 160 S HN 1.076 nan 8.310 nan 0.000 0.568 161 S N 1.159 116.865 115.700 0.010 0.000 2.447 161 S HA -0.159 4.310 4.470 -0.001 0.000 0.233 161 S C 1.400 176.009 174.600 0.016 0.000 1.006 161 S CA 0.823 59.031 58.200 0.013 0.000 0.957 161 S CB -1.018 62.188 63.200 0.011 0.000 0.773 161 S HN 0.954 nan 8.310 nan 0.000 0.507 162 N N 1.783 120.493 118.700 0.015 0.000 2.515 162 N HA 0.179 4.919 4.740 -0.001 0.000 0.185 162 N C 1.119 176.642 175.510 0.021 0.000 1.109 162 N CA 0.835 53.895 53.050 0.017 0.000 0.903 162 N CB -0.707 37.789 38.487 0.015 0.000 0.969 162 N HN 0.596 nan 8.380 nan 0.000 0.450 163 G N -1.327 107.487 108.800 0.022 0.000 2.131 163 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.201 163 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.201 163 G C -0.327 174.591 174.900 0.029 0.000 1.000 163 G CA 0.128 45.244 45.100 0.028 0.000 0.680 163 G HN 0.746 nan 8.290 nan 0.000 0.514 164 S N 1.502 117.217 115.700 0.025 0.000 2.474 164 S HA 0.754 5.223 4.470 -0.001 0.000 0.321 164 S C -1.873 172.742 174.600 0.025 0.000 1.080 164 S CA -1.146 57.070 58.200 0.027 0.000 1.106 164 S CB 2.252 65.466 63.200 0.023 0.000 0.984 164 S HN 0.243 nan 8.310 nan 0.000 0.464 165 P HA 0.192 nan 4.420 nan 0.000 0.272 165 P C -1.015 176.297 177.300 0.020 0.000 1.223 165 P CA -0.289 62.827 63.100 0.027 0.000 0.784 165 P CB 0.516 32.240 31.700 0.039 0.000 0.923 166 Q N 0.376 120.181 119.800 0.009 0.000 2.301 166 Q HA 0.539 4.879 4.340 -0.001 0.000 0.267 166 Q C 0.616 176.610 176.000 -0.009 0.000 1.035 166 Q CA -0.635 55.167 55.803 -0.001 0.000 0.856 166 Q CB 1.672 30.405 28.738 -0.009 0.000 1.337 166 Q HN 0.558 nan 8.270 nan 0.000 0.450 167 G N 0.255 109.043 108.800 -0.020 0.000 2.616 167 G HA2 0.297 4.257 3.960 -0.001 0.000 0.268 167 G HA3 0.297 4.257 3.960 -0.001 0.000 0.268 167 G C -0.280 174.591 174.900 -0.048 0.000 1.213 167 G CA -0.107 44.968 45.100 -0.041 0.000 0.926 167 G HN 0.851 nan 8.290 nan 0.000 0.523 168 S N -1.766 113.897 115.700 -0.063 0.000 3.348 168 S HA -0.181 4.288 4.470 -0.001 0.000 0.366 168 S C 0.299 174.870 174.600 -0.049 0.000 0.953 168 S CA 0.736 58.901 58.200 -0.059 0.000 1.255 168 S CB -1.758 61.405 63.200 -0.061 0.000 0.906 168 S HN 1.095 nan 8.310 nan 0.000 0.495 169 S N 0.337 116.009 115.700 -0.046 0.000 2.472 169 S HA 0.748 5.217 4.470 -0.001 0.000 0.303 169 S C -0.121 174.448 174.600 -0.052 0.000 1.099 169 S CA -0.233 57.941 58.200 -0.044 0.000 1.077 169 S CB 1.296 64.475 63.200 -0.035 0.000 1.031 169 S HN 1.109 nan 8.310 nan 0.000 0.487 170 V N 1.717 121.595 119.914 -0.060 0.000 2.735 170 V HA 1.038 5.158 4.120 -0.001 0.000 0.310 170 V C 0.331 176.378 176.094 -0.079 0.000 1.061 170 V CA -0.618 61.636 62.300 -0.076 0.000 0.913 170 V CB 1.189 32.958 31.823 -0.089 0.000 1.005 170 V HN 1.026 nan 8.190 nan 0.000 0.428 171 G N 2.683 111.428 108.800 -0.091 0.000 2.698 171 G HA2 0.810 4.769 3.960 -0.001 0.000 0.293 171 G HA3 0.810 4.769 3.960 -0.001 0.000 0.293 171 G C -1.486 173.352 174.900 -0.104 0.000 1.437 171 G CA -1.090 43.955 45.100 -0.092 0.000 0.852 171 G HN 0.805 nan 8.290 nan 0.000 0.499 172 R N -0.832 119.618 120.500 -0.084 0.000 2.774 172 R HA 0.813 5.153 4.340 -0.001 0.000 0.272 172 R C -0.956 175.319 176.300 -0.041 0.000 1.000 172 R CA -0.842 55.229 56.100 -0.048 0.000 0.906 172 R CB 2.498 32.815 30.300 0.028 0.000 1.227 172 R HN 0.884 nan 8.270 nan 0.000 0.468 173 A N 1.952 124.739 122.820 -0.055 0.000 2.353 173 A HA 0.665 4.984 4.320 -0.001 0.000 0.299 173 A C -1.415 176.191 177.584 0.036 0.000 1.089 173 A CA -0.577 51.445 52.037 -0.026 0.000 0.736 173 A CB 0.675 19.637 19.000 -0.064 0.000 1.195 173 A HN 0.398 nan 8.150 nan 0.000 0.447 174 L N 2.126 123.398 121.223 0.083 0.000 2.334 174 L HA 0.549 4.889 4.340 -0.001 0.000 0.276 174 L C -0.113 176.850 176.870 0.155 0.000 1.014 174 L CA -0.384 54.509 54.840 0.088 0.000 0.815 174 L CB 1.305 43.357 42.059 -0.011 0.000 1.268 174 L HN 0.699 nan 8.230 nan 0.000 0.428 175 F N 1.176 121.142 119.950 0.027 0.000 2.518 175 F HA 0.019 4.546 4.527 -0.001 0.000 0.359 175 F C 1.050 176.809 175.800 -0.067 0.000 1.118 175 F CA 0.139 58.034 58.000 -0.175 0.000 1.287 175 F CB 0.481 39.128 39.000 -0.589 0.000 1.132 175 F HN 0.504 nan 8.300 nan 0.000 0.587 176 Y N 4.307 123.945 120.300 -1.105 0.000 2.145 176 Y HA 0.053 4.603 4.550 -0.001 0.000 0.286 176 Y C 1.239 176.857 175.900 -0.471 0.000 1.145 176 Y CA 1.402 59.092 58.100 -0.683 0.000 1.148 176 Y CB -0.535 37.529 38.460 -0.660 0.000 0.981 176 Y HN 0.584 nan 8.280 nan 0.000 0.507 177 A N 1.330 123.921 122.820 -0.381 0.000 2.401 177 A HA 0.345 4.664 4.320 -0.001 0.000 0.259 177 A C -2.422 175.268 177.584 0.176 0.000 1.103 177 A CA -1.402 50.670 52.037 0.059 0.000 0.789 177 A CB -0.453 18.739 19.000 0.320 0.000 1.035 177 A HN 0.196 nan 8.150 nan 0.000 0.491 178 P HA 0.276 nan 4.420 nan 0.000 0.269 178 P C -0.830 176.761 177.300 0.486 0.000 1.215 178 P CA -0.067 63.183 63.100 0.251 0.000 0.780 178 P CB 0.630 32.421 31.700 0.151 0.000 0.898 179 V N 1.847 122.032 119.914 0.452 0.000 2.540 179 V HA 0.219 4.339 4.120 -0.001 0.000 0.302 179 V C -0.119 176.030 176.094 0.092 0.000 1.035 179 V CA -0.522 61.980 62.300 0.337 0.000 0.873 179 V CB 1.327 33.302 31.823 0.253 0.000 0.992 179 V HN 0.575 nan 8.190 nan 0.000 0.428 180 H N 3.569 122.384 119.070 -0.426 0.000 2.911 180 H HA 0.311 4.866 4.556 -0.001 0.000 0.273 180 H C 0.466 175.542 175.328 -0.420 0.000 1.157 180 H CA -0.460 54.939 56.048 -1.081 0.000 1.402 180 H CB 1.144 30.087 29.762 -1.366 0.000 1.463 180 H HN 0.635 nan 8.280 nan 0.000 0.475 181 I N 6.182 126.640 120.570 -0.187 0.000 3.035 181 I HA 0.035 4.204 4.170 -0.001 0.000 0.271 181 I C -0.239 175.969 176.117 0.151 0.000 1.190 181 I CA 0.277 61.619 61.300 0.069 0.000 1.472 181 I CB 0.293 38.403 38.000 0.183 0.000 1.116 181 I HN 0.547 nan 8.210 nan 0.000 0.443 182 W N -0.654 120.530 121.300 -0.192 0.000 3.025 182 W HA 0.645 5.304 4.660 -0.001 0.000 0.343 182 W C -1.049 175.285 176.519 -0.309 0.000 1.246 182 W CA -0.768 56.461 57.345 -0.194 0.000 1.178 182 W CB 0.788 30.230 29.460 -0.031 0.000 1.463 182 W HN -0.228 nan 8.180 nan 0.000 0.578 183 E N -0.096 120.169 120.200 0.110 0.000 2.429 183 E HA 0.355 4.704 4.350 -0.001 0.000 0.276 183 E C 0.344 177.147 176.600 0.339 0.000 0.953 183 E CA -0.558 55.881 56.400 0.065 0.000 0.787 183 E CB 2.837 32.474 29.700 -0.105 0.000 1.307 183 E HN 0.315 nan 8.360 nan 0.000 0.458 184 S N 0.162 116.037 115.700 0.292 0.000 2.359 184 S HA -0.189 4.280 4.470 -0.001 0.000 0.222 184 S C 1.499 176.186 174.600 0.144 0.000 1.038 184 S CA 1.746 60.091 58.200 0.240 0.000 1.051 184 S CB -0.297 63.011 63.200 0.182 0.000 0.944 184 S HN 0.607 nan 8.310 nan 0.000 0.433 185 S N 1.176 116.940 115.700 0.107 0.000 2.942 185 S HA 0.465 4.935 4.470 -0.001 0.000 0.244 185 S C 0.092 174.722 174.600 0.051 0.000 1.011 185 S CA -0.176 58.066 58.200 0.071 0.000 1.102 185 S CB -0.501 62.737 63.200 0.065 0.000 0.812 185 S HN 0.423 nan 8.310 nan 0.000 0.486 186 A N 0.761 123.616 122.820 0.058 0.000 2.258 186 A HA 0.661 4.981 4.320 -0.001 0.000 0.316 186 A C 1.020 178.620 177.584 0.025 0.000 1.279 186 A CA -0.742 51.316 52.037 0.035 0.000 0.876 186 A CB 0.880 19.908 19.000 0.048 0.000 1.170 186 A HN 0.302 nan 8.150 nan 0.000 0.520 187 V N 2.791 122.711 119.914 0.010 0.000 2.237 187 V HA -0.107 4.012 4.120 -0.001 0.000 0.245 187 V C 0.786 176.872 176.094 -0.013 0.000 1.046 187 V CA 2.014 64.312 62.300 -0.003 0.000 1.007 187 V CB -0.557 31.261 31.823 -0.009 0.000 0.638 187 V HN 0.682 nan 8.190 nan 0.000 0.445 188 V N -1.184 118.721 119.914 -0.015 0.000 2.638 188 V HA 0.881 5.001 4.120 -0.001 0.000 0.306 188 V C -0.443 175.651 176.094 0.000 0.000 1.052 188 V CA -0.558 61.728 62.300 -0.023 0.000 0.885 188 V CB 1.239 33.035 31.823 -0.044 0.000 0.999 188 V HN 0.279 nan 8.190 nan 0.000 0.424 189 A N 3.279 126.118 122.820 0.031 0.000 2.365 189 A HA 1.036 5.356 4.320 -0.001 0.000 0.318 189 A C -0.111 177.526 177.584 0.090 0.000 1.091 189 A CA -0.135 51.956 52.037 0.090 0.000 0.763 189 A CB 1.794 20.902 19.000 0.181 0.000 1.248 189 A HN 1.678 nan 8.150 nan 0.000 0.442 190 S N 0.274 116.041 115.700 0.112 0.000 2.567 190 S HA 0.860 5.330 4.470 -0.001 0.000 0.270 190 S C -0.898 173.785 174.600 0.138 0.000 1.152 190 S CA -0.620 57.607 58.200 0.045 0.000 0.835 190 S CB 1.084 64.227 63.200 -0.094 0.000 1.115 190 S HN 1.941 nan 8.310 nan 0.000 0.459 191 F N -0.876 119.114 119.950 0.067 0.000 2.668 191 F HA 0.877 5.403 4.527 -0.001 0.000 0.309 191 F C -1.795 173.950 175.800 -0.092 0.000 1.117 191 F CA -0.819 57.120 58.000 -0.103 0.000 0.951 191 F CB 1.312 40.332 39.000 0.033 0.000 1.323 191 F HN 0.806 nan 8.300 nan 0.000 0.451 192 D N 1.384 121.763 120.400 -0.036 0.000 2.661 192 D HA 0.689 5.328 4.640 -0.001 0.000 0.228 192 D C -1.716 174.588 176.300 0.007 0.000 1.183 192 D CA -0.671 53.339 54.000 0.016 0.000 0.844 192 D CB 2.091 42.845 40.800 -0.077 0.000 1.555 192 D HN 1.051 nan 8.370 nan 0.000 0.453 193 A N 0.551 123.413 122.820 0.069 0.000 2.498 193 A HA 0.750 5.070 4.320 -0.001 0.000 0.298 193 A C -0.905 176.723 177.584 0.073 0.000 1.075 193 A CA -0.599 51.468 52.037 0.049 0.000 0.714 193 A CB 2.060 20.913 19.000 -0.246 0.000 1.299 193 A HN 0.480 nan 8.150 nan 0.000 0.407 194 T N 1.545 116.200 114.554 0.169 0.000 2.916 194 T HA 0.700 5.049 4.350 -0.001 0.000 0.298 194 T C -1.055 173.869 174.700 0.374 0.000 1.031 194 T CA -0.159 61.990 62.100 0.083 0.000 0.993 194 T CB 0.842 69.722 68.868 0.019 0.000 1.045 194 T HN 1.004 nan 8.240 nan 0.000 0.454 195 F N -0.411 119.617 119.950 0.130 0.000 2.601 195 F HA 0.802 5.329 4.527 -0.001 0.000 0.309 195 F C -0.189 175.712 175.800 0.169 0.000 1.089 195 F CA -1.139 57.011 58.000 0.249 0.000 0.940 195 F CB 1.123 40.263 39.000 0.233 0.000 1.273 195 F HN 0.528 nan 8.300 nan 0.000 0.450 196 T N 0.873 115.597 114.554 0.283 0.000 2.859 196 T HA 0.797 5.146 4.350 -0.001 0.000 0.281 196 T C -0.969 173.894 174.700 0.272 0.000 1.005 196 T CA -0.530 61.612 62.100 0.071 0.000 1.025 196 T CB 1.299 70.157 68.868 -0.017 0.000 0.977 196 T HN 0.841 nan 8.240 nan 0.000 0.458 197 F N 1.350 121.397 119.950 0.161 0.000 2.599 197 F HA 0.799 5.325 4.527 -0.001 0.000 0.311 197 F C -1.582 174.328 175.800 0.184 0.000 1.076 197 F CA -1.976 56.158 58.000 0.222 0.000 0.937 197 F CB 1.437 40.625 39.000 0.314 0.000 1.282 197 F HN 0.543 nan 8.300 nan 0.000 0.460 198 L N 4.611 126.014 121.223 0.301 0.000 2.324 198 L HA 0.578 4.917 4.340 -0.001 0.000 0.274 198 L C -1.216 175.852 176.870 0.330 0.000 1.012 198 L CA -1.301 53.692 54.840 0.255 0.000 0.859 198 L CB 0.642 42.793 42.059 0.154 0.000 1.224 198 L HN 0.689 nan 8.230 nan 0.000 0.429 199 I N 4.937 125.772 120.570 0.441 0.000 2.315 199 I HA 0.382 4.551 4.170 -0.001 0.000 0.291 199 I C 0.047 176.294 176.117 0.217 0.000 1.006 199 I CA -0.400 61.096 61.300 0.327 0.000 1.265 199 I CB 0.988 39.218 38.000 0.384 0.000 1.387 199 I HN 0.540 nan 8.210 nan 0.000 0.475 200 K N 4.407 124.896 120.400 0.148 0.000 2.507 200 K HA 0.398 4.717 4.320 -0.001 0.000 0.251 200 K C -1.213 175.435 176.600 0.081 0.000 0.943 200 K CA -0.385 55.963 56.287 0.100 0.000 0.794 200 K CB 2.019 34.572 32.500 0.087 0.000 1.188 200 K HN 0.519 nan 8.250 nan 0.000 0.428 201 S N 5.221 120.961 115.700 0.066 0.000 2.594 201 S HA 0.329 4.798 4.470 -0.001 0.000 0.322 201 S C -1.642 172.990 174.600 0.055 0.000 1.085 201 S CA -1.909 56.330 58.200 0.065 0.000 1.116 201 S CB 1.006 64.246 63.200 0.066 0.000 0.979 201 S HN 0.506 nan 8.310 nan 0.000 0.465 202 P HA -0.105 nan 4.420 nan 0.000 0.222 202 P C 0.406 177.731 177.300 0.042 0.000 1.142 202 P CA 1.014 64.139 63.100 0.042 0.000 0.788 202 P CB 0.127 31.851 31.700 0.039 0.000 0.767 203 D N -0.114 120.320 120.400 0.057 0.000 2.317 203 D HA -0.061 4.578 4.640 -0.001 0.000 0.211 203 D C 0.891 177.225 176.300 0.057 0.000 0.966 203 D CA 1.201 55.236 54.000 0.058 0.000 0.876 203 D CB -0.503 40.352 40.800 0.091 0.000 0.927 203 D HN 0.212 nan 8.370 nan 0.000 0.519 204 S N 0.165 115.898 115.700 0.055 0.000 3.559 204 S HA -0.302 4.167 4.470 -0.001 0.000 0.369 204 S C 0.022 174.677 174.600 0.092 0.000 0.987 204 S CA 0.621 58.848 58.200 0.046 0.000 1.187 204 S CB -2.718 60.493 63.200 0.019 0.000 0.914 204 S HN 0.624 nan 8.310 nan 0.000 0.480 205 H N 1.338 120.385 119.070 -0.039 0.000 2.448 205 H HA 0.355 4.910 4.556 -0.001 0.000 0.237 205 H C -2.796 172.506 175.328 -0.044 0.000 1.391 205 H CA -1.504 54.483 56.048 -0.102 0.000 1.477 205 H CB 1.376 30.997 29.762 -0.234 0.000 1.520 205 H HN 0.408 nan 8.280 nan 0.000 0.502 206 P HA 0.420 nan 4.420 nan 0.000 0.282 206 P C -1.024 176.303 177.300 0.044 0.000 1.249 206 P CA -0.327 62.781 63.100 0.013 0.000 0.806 206 P CB 2.334 34.043 31.700 0.015 0.000 0.984 207 A N 1.505 124.373 122.820 0.079 0.000 2.599 207 A HA 0.400 4.720 4.320 -0.001 0.000 0.294 207 A C -0.203 177.413 177.584 0.052 0.000 1.055 207 A CA -0.464 51.616 52.037 0.072 0.000 0.683 207 A CB 0.710 19.675 19.000 -0.059 0.000 1.278 207 A HN 0.479 nan 8.150 nan 0.000 0.412 208 D N -0.035 120.393 120.400 0.048 0.000 2.454 208 D HA 0.407 5.046 4.640 -0.001 0.000 0.214 208 D C 0.791 177.148 176.300 0.096 0.000 1.088 208 D CA 1.481 55.532 54.000 0.084 0.000 0.855 208 D CB 1.369 42.201 40.800 0.053 0.000 1.025 208 D HN 1.299 nan 8.370 nan 0.000 0.502 209 G N 0.605 109.445 108.800 0.067 0.000 2.357 209 G HA2 0.162 4.122 3.960 -0.001 0.000 0.289 209 G HA3 0.162 4.122 3.960 -0.001 0.000 0.289 209 G C -1.763 173.138 174.900 0.001 0.000 1.302 209 G CA -0.899 44.239 45.100 0.063 0.000 0.936 209 G HN 0.024 nan 8.290 nan 0.000 0.513 210 I N 0.299 120.845 120.570 -0.040 0.000 2.730 210 I HA 0.727 4.896 4.170 -0.001 0.000 0.298 210 I C 0.258 176.325 176.117 -0.083 0.000 1.089 210 I CA -1.023 60.218 61.300 -0.099 0.000 1.041 210 I CB 2.239 40.159 38.000 -0.134 0.000 1.235 210 I HN 1.064 nan 8.210 nan 0.000 0.423 211 A N 4.293 127.050 122.820 -0.105 0.000 2.414 211 A HA 0.693 5.012 4.320 -0.001 0.000 0.306 211 A C -1.358 176.198 177.584 -0.046 0.000 1.054 211 A CA -0.415 51.615 52.037 -0.011 0.000 0.724 211 A CB 1.325 20.332 19.000 0.012 0.000 1.267 211 A HN 0.560 nan 8.150 nan 0.000 0.418 212 F N 3.571 123.489 119.950 -0.054 0.000 2.420 212 F HA 0.661 5.188 4.527 -0.001 0.000 0.352 212 F C -0.672 175.193 175.800 0.107 0.000 1.108 212 F CA -1.113 56.850 58.000 -0.062 0.000 1.162 212 F CB 0.358 39.454 39.000 0.161 0.000 1.118 212 F HN 0.535 nan 8.300 nan 0.000 0.510 213 F N 5.222 124.629 119.950 -0.905 0.000 2.620 213 F HA 0.840 5.367 4.527 -0.001 0.000 0.320 213 F C -1.763 173.524 175.800 -0.856 0.000 1.069 213 F CA -1.935 55.641 58.000 -0.708 0.000 0.953 213 F CB 1.076 39.828 39.000 -0.413 0.000 1.322 213 F HN 0.235 nan 8.300 nan 0.000 0.479 214 I N 2.176 122.521 120.570 -0.375 0.000 2.499 214 I HA 0.576 4.746 4.170 -0.001 0.000 0.288 214 I C -0.830 175.276 176.117 -0.018 0.000 1.048 214 I CA -0.587 60.522 61.300 -0.318 0.000 1.062 214 I CB 2.177 40.023 38.000 -0.256 0.000 1.238 214 I HN 0.873 nan 8.210 nan 0.000 0.426 215 S N 4.032 119.740 115.700 0.013 0.000 2.627 215 S HA 0.493 4.962 4.470 -0.001 0.000 0.283 215 S C -0.680 173.952 174.600 0.053 0.000 1.127 215 S CA -1.122 57.129 58.200 0.085 0.000 0.863 215 S CB 1.603 64.909 63.200 0.177 0.000 1.121 215 S HN 0.692 nan 8.310 nan 0.000 0.479 216 N N 0.622 119.356 118.700 0.056 0.000 2.181 216 N HA -0.101 4.639 4.740 -0.001 0.000 0.251 216 N C 0.765 176.293 175.510 0.031 0.000 1.234 216 N CA 0.036 53.116 53.050 0.049 0.000 0.835 216 N CB 0.179 38.689 38.487 0.037 0.000 1.082 216 N HN 0.697 nan 8.380 nan 0.000 0.460 217 I N 0.126 120.710 120.570 0.024 0.000 2.454 217 I HA -0.261 3.909 4.170 -0.001 0.000 0.254 217 I C 1.395 177.488 176.117 -0.041 0.000 1.156 217 I CA 1.354 62.648 61.300 -0.009 0.000 1.433 217 I CB -0.312 37.677 38.000 -0.019 0.000 1.082 217 I HN 0.620 nan 8.210 nan 0.000 0.432 218 D N -0.404 119.976 120.400 -0.034 0.000 2.328 218 D HA -0.006 4.633 4.640 -0.001 0.000 0.221 218 D C 0.932 177.209 176.300 -0.039 0.000 1.072 218 D CA 0.012 53.983 54.000 -0.048 0.000 0.850 218 D CB -0.321 40.452 40.800 -0.046 0.000 0.922 218 D HN 0.073 nan 8.370 nan 0.000 0.516 219 S N 0.530 116.217 115.700 -0.022 0.000 2.558 219 S HA 0.237 4.706 4.470 -0.001 0.000 0.293 219 S C 0.231 174.806 174.600 -0.042 0.000 1.292 219 S CA -0.262 57.922 58.200 -0.027 0.000 1.063 219 S CB 0.156 63.361 63.200 0.008 0.000 0.831 219 S HN 0.399 nan 8.310 nan 0.000 0.499 220 S N 4.513 120.170 115.700 -0.073 0.000 2.667 220 S HA 0.565 5.035 4.470 -0.001 0.000 0.292 220 S C -0.264 174.259 174.600 -0.129 0.000 1.126 220 S CA -1.101 57.049 58.200 -0.083 0.000 0.881 220 S CB 0.586 63.745 63.200 -0.068 0.000 1.132 220 S HN 0.721 nan 8.310 nan 0.000 0.492 221 I N 2.563 123.054 120.570 -0.133 0.000 2.872 221 I HA 0.090 4.259 4.170 -0.001 0.000 0.287 221 I C -2.094 173.947 176.117 -0.127 0.000 1.197 221 I CA -1.024 60.181 61.300 -0.158 0.000 1.390 221 I CB -0.438 37.484 38.000 -0.130 0.000 1.400 221 I HN 0.426 nan 8.210 nan 0.000 0.544 222 P HA 0.034 nan 4.420 nan 0.000 0.269 222 P C -0.232 177.026 177.300 -0.071 0.000 1.209 222 P CA -0.165 62.878 63.100 -0.095 0.000 0.776 222 P CB 0.504 32.148 31.700 -0.095 0.000 0.876 223 S N 1.371 117.041 115.700 -0.050 0.000 2.546 223 S HA 0.315 4.785 4.470 -0.001 0.000 0.290 223 S C 1.418 175.997 174.600 -0.035 0.000 1.290 223 S CA 1.083 59.258 58.200 -0.041 0.000 1.069 223 S CB -0.831 62.350 63.200 -0.031 0.000 0.846 223 S HN 0.890 nan 8.310 nan 0.000 0.495 224 G N 2.793 111.570 108.800 -0.037 0.000 2.225 224 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.267 224 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.267 224 G C 0.438 175.320 174.900 -0.031 0.000 1.024 224 G CA 0.533 45.613 45.100 -0.032 0.000 0.784 224 G HN 1.166 nan 8.290 nan 0.000 0.507 225 S N -0.481 115.193 115.700 -0.043 0.000 2.602 225 S HA 0.459 4.928 4.470 -0.001 0.000 0.246 225 S C 1.121 175.689 174.600 -0.053 0.000 1.009 225 S CA 0.702 58.877 58.200 -0.041 0.000 1.052 225 S CB 0.023 63.185 63.200 -0.064 0.000 0.778 225 S HN 1.301 nan 8.310 nan 0.000 0.455 226 T N -1.622 112.902 114.554 -0.050 0.000 2.689 226 T HA 0.615 4.965 4.350 -0.001 0.000 0.308 226 T C 1.392 176.069 174.700 -0.039 0.000 1.021 226 T CA 0.086 62.156 62.100 -0.051 0.000 0.973 226 T CB -0.248 68.588 68.868 -0.053 0.000 1.113 226 T HN 1.301 nan 8.240 nan 0.000 0.522 227 G N 1.760 110.534 108.800 -0.043 0.000 2.591 227 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.298 227 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.298 227 G C 0.749 175.650 174.900 0.001 0.000 1.195 227 G CA 0.767 45.844 45.100 -0.039 0.000 0.989 227 G HN 1.183 nan 8.290 nan 0.000 0.551 228 R N 0.589 121.107 120.500 0.030 0.000 2.276 228 R HA 0.420 4.760 4.340 -0.001 0.000 0.203 228 R C 2.252 178.601 176.300 0.082 0.000 1.017 228 R CA 1.303 57.452 56.100 0.081 0.000 1.010 228 R CB -0.222 30.142 30.300 0.108 0.000 0.900 228 R HN 0.440 nan 8.270 nan 0.000 0.469 229 L N 0.792 122.052 121.223 0.062 0.000 2.607 229 L HA 0.265 4.604 4.340 -0.001 0.000 0.228 229 L C 0.421 177.329 176.870 0.063 0.000 1.123 229 L CA -0.022 54.880 54.840 0.103 0.000 0.890 229 L CB -0.102 42.005 42.059 0.080 0.000 1.103 229 L HN 0.213 nan 8.230 nan 0.000 0.468 230 L N 0.655 121.881 121.223 0.004 0.000 4.232 230 L HA -0.283 4.056 4.340 -0.001 0.000 0.415 230 L C 1.115 177.890 176.870 -0.158 0.000 1.168 230 L CA 0.370 55.179 54.840 -0.051 0.000 0.966 230 L CB -2.231 39.820 42.059 -0.014 0.000 2.052 230 L HN 0.564 nan 8.230 nan 0.000 0.887 231 G N -1.006 107.693 108.800 -0.167 0.000 2.153 231 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.252 231 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.252 231 G C 0.621 175.269 174.900 -0.420 0.000 0.994 231 G CA 0.584 45.532 45.100 -0.253 0.000 0.698 231 G HN 0.448 nan 8.290 nan 0.000 0.521 232 L N -2.620 118.330 121.223 -0.455 0.000 2.624 232 L HA 0.491 4.831 4.340 -0.001 0.000 0.222 232 L C 0.484 176.792 176.870 -0.938 0.000 1.046 232 L CA 0.214 54.548 54.840 -0.844 0.000 0.872 232 L CB 0.321 41.755 42.059 -1.041 0.000 1.190 232 L HN 0.118 nan 8.230 nan 0.000 0.487 233 F N -0.197 119.667 119.950 -0.144 0.000 2.563 233 F HA 0.410 4.937 4.527 -0.001 0.000 0.316 233 F C -1.743 174.010 175.800 -0.078 0.000 1.076 233 F CA -2.020 55.923 58.000 -0.095 0.000 0.921 233 F CB 0.847 39.806 39.000 -0.069 0.000 1.209 233 F HN -0.308 nan 8.300 nan 0.000 0.462 234 P HA 0.006 nan 4.420 nan 0.000 0.224 234 P C -0.658 176.673 177.300 0.051 0.000 1.157 234 P CA 1.189 64.317 63.100 0.048 0.000 0.799 234 P CB 0.286 32.005 31.700 0.032 0.000 0.809 235 D N -2.280 118.165 120.400 0.076 0.000 2.759 235 D HA 0.440 5.079 4.640 -0.001 0.000 0.321 235 D C -0.417 175.890 176.300 0.012 0.000 1.267 235 D CA -0.941 53.079 54.000 0.034 0.000 0.933 235 D CB -0.082 40.726 40.800 0.013 0.000 1.431 235 D HN -0.162 nan 8.370 nan 0.000 0.504 236 A N -0.260 122.546 122.820 -0.023 0.000 2.460 236 A HA 0.233 4.553 4.320 -0.001 0.000 0.258 236 A C 0.222 177.748 177.584 -0.096 0.000 1.300 236 A CA -0.434 51.563 52.037 -0.066 0.000 0.913 236 A CB -0.969 18.010 19.000 -0.035 0.000 1.031 236 A HN 0.401 nan 8.150 nan 0.000 0.512 237 N N 0.000 118.648 118.700 -0.086 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 237 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 237 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667