REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bxh_1_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 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 D N 0.567 120.969 120.400 0.004 0.000 2.340 2 D HA 0.578 5.218 4.640 -0.000 0.000 0.251 2 D C -0.460 175.859 176.300 0.032 0.000 1.080 2 D CA 0.322 54.324 54.000 0.003 0.000 0.971 2 D CB 1.274 42.049 40.800 -0.041 0.000 1.137 2 D HN 0.373 nan 8.370 nan 0.000 0.475 3 T N 1.437 116.019 114.554 0.046 0.000 2.772 3 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 3 T C -0.068 174.677 174.700 0.074 0.000 0.994 3 T CA -0.573 61.574 62.100 0.077 0.000 0.951 3 T CB 0.484 69.407 68.868 0.092 0.000 0.933 3 T HN 0.117 nan 8.240 nan 0.000 0.447 4 I N 3.613 124.239 120.570 0.095 0.000 2.509 4 I HA 0.554 4.724 4.170 -0.000 0.000 0.293 4 I C -0.381 175.828 176.117 0.153 0.000 1.020 4 I CA -1.013 60.332 61.300 0.076 0.000 1.088 4 I CB 1.945 39.887 38.000 -0.097 0.000 1.267 4 I HN 0.287 nan 8.210 nan 0.000 0.430 5 V N 4.593 124.586 119.914 0.131 0.000 2.531 5 V HA 0.879 4.999 4.120 -0.000 0.000 0.301 5 V C -0.111 176.071 176.094 0.147 0.000 1.034 5 V CA -0.416 61.974 62.300 0.151 0.000 0.865 5 V CB 1.792 33.694 31.823 0.133 0.000 0.995 5 V HN 0.958 nan 8.190 nan 0.000 0.424 6 A N 4.075 127.006 122.820 0.185 0.000 2.606 6 A HA 0.912 5.232 4.320 -0.000 0.000 0.293 6 A C -1.569 176.144 177.584 0.214 0.000 1.082 6 A CA -0.583 51.565 52.037 0.185 0.000 0.685 6 A CB 2.234 21.323 19.000 0.147 0.000 1.284 6 A HN 0.636 nan 8.150 nan 0.000 0.408 7 V N 2.303 122.370 119.914 0.256 0.000 2.350 7 V HA 0.406 4.526 4.120 -0.000 0.000 0.285 7 V C -0.173 176.014 176.094 0.154 0.000 1.014 7 V CA -0.366 62.069 62.300 0.225 0.000 0.831 7 V CB 1.123 33.133 31.823 0.313 0.000 1.000 7 V HN 0.976 nan 8.190 nan 0.000 0.433 8 E N 5.220 125.463 120.200 0.072 0.000 2.214 8 E HA 0.656 5.006 4.350 -0.000 0.000 0.274 8 E C -1.393 175.133 176.600 -0.122 0.000 0.977 8 E CA -0.992 55.410 56.400 0.003 0.000 0.827 8 E CB 2.009 31.720 29.700 0.018 0.000 1.130 8 E HN 0.345 nan 8.360 nan 0.000 0.394 9 L N 3.009 124.123 121.223 -0.180 0.000 2.371 9 L HA 0.224 4.564 4.340 -0.000 0.000 0.262 9 L C -0.612 176.216 176.870 -0.069 0.000 1.054 9 L CA -0.279 54.330 54.840 -0.385 0.000 0.924 9 L CB 0.710 42.402 42.059 -0.612 0.000 1.295 9 L HN 0.603 nan 8.230 nan 0.000 0.441 10 D N 0.819 121.158 120.400 -0.103 0.000 2.339 10 D HA 0.122 4.762 4.640 -0.000 0.000 0.241 10 D C 1.190 177.583 176.300 0.154 0.000 1.183 10 D CA 0.105 54.055 54.000 -0.083 0.000 0.859 10 D CB 1.403 41.896 40.800 -0.511 0.000 1.067 10 D HN 0.585 nan 8.370 nan 0.000 0.484 11 T N 1.156 115.867 114.554 0.261 0.000 3.057 11 T HA 0.009 4.359 4.350 -0.000 0.000 0.254 11 T C 0.619 175.532 174.700 0.355 0.000 1.094 11 T CA 0.159 62.423 62.100 0.273 0.000 1.088 11 T CB -0.059 68.939 68.868 0.216 0.000 0.934 11 T HN 0.332 nan 8.240 nan 0.000 0.497 12 Y N 2.769 123.195 120.300 0.212 0.000 2.328 12 Y HA 0.508 5.058 4.550 -0.000 0.000 0.336 12 Y C -3.045 172.945 175.900 0.151 0.000 0.960 12 Y CA -3.191 55.026 58.100 0.194 0.000 1.134 12 Y CB 1.996 40.551 38.460 0.159 0.000 1.166 12 Y HN -0.055 nan 8.280 nan 0.000 0.464 13 P HA 0.180 nan 4.420 nan 0.000 0.273 13 P C -1.300 175.810 177.300 -0.317 0.000 1.319 13 P CA 0.079 63.013 63.100 -0.277 0.000 0.885 13 P CB 0.158 31.668 31.700 -0.318 0.000 1.015 14 N N 1.270 119.941 118.700 -0.048 0.000 3.234 14 N HA 0.037 4.777 4.740 -0.000 0.000 0.272 14 N C 1.329 176.816 175.510 -0.039 0.000 1.254 14 N CA -0.175 52.890 53.050 0.025 0.000 1.087 14 N CB -0.006 38.562 38.487 0.136 0.000 1.356 14 N HN 0.328 nan 8.380 nan 0.000 0.511 15 T N -2.302 112.193 114.554 -0.099 0.000 2.778 15 T HA -0.274 4.076 4.350 -0.000 0.000 0.269 15 T C 1.363 176.024 174.700 -0.065 0.000 1.050 15 T CA 1.498 63.534 62.100 -0.106 0.000 1.137 15 T CB -0.238 68.561 68.868 -0.116 0.000 0.860 15 T HN 0.406 nan 8.240 nan 0.000 0.468 16 D N 2.279 122.657 120.400 -0.036 0.000 2.392 16 D HA -0.060 4.580 4.640 -0.000 0.000 0.228 16 D C 1.520 177.806 176.300 -0.023 0.000 1.003 16 D CA 0.446 54.431 54.000 -0.024 0.000 0.917 16 D CB -0.720 40.075 40.800 -0.008 0.000 0.890 16 D HN 0.823 nan 8.370 nan 0.000 0.532 17 I N -5.858 114.697 120.570 -0.025 0.000 3.947 17 I HA 0.621 4.791 4.170 -0.000 0.000 0.327 17 I C 1.123 177.212 176.117 -0.048 0.000 1.519 17 I CA -0.183 61.099 61.300 -0.029 0.000 1.122 17 I CB 0.739 38.730 38.000 -0.015 0.000 1.146 17 I HN 0.016 nan 8.210 nan 0.000 0.442 18 G N 0.649 109.412 108.800 -0.063 0.000 2.218 18 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 18 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 18 G C -0.212 174.608 174.900 -0.133 0.000 0.994 18 G CA -0.078 44.970 45.100 -0.086 0.000 0.637 18 G HN 0.434 nan 8.290 nan 0.000 0.505 19 D N 2.402 122.721 120.400 -0.135 0.000 2.443 19 D HA 0.407 5.047 4.640 -0.000 0.000 0.239 19 D C -1.698 174.355 176.300 -0.411 0.000 1.136 19 D CA -0.440 53.400 54.000 -0.267 0.000 0.879 19 D CB 0.908 41.630 40.800 -0.129 0.000 1.195 19 D HN 0.178 nan 8.370 nan 0.000 0.443 20 P HA 0.056 nan 4.420 nan 0.000 0.274 20 P C -0.052 176.808 177.300 -0.734 0.000 1.260 20 P CA -0.295 62.357 63.100 -0.747 0.000 0.793 20 P CB 0.427 31.457 31.700 -1.115 0.000 1.048 21 S N -0.250 115.057 115.700 -0.655 0.000 2.849 21 S HA 0.351 4.821 4.470 -0.000 0.000 0.244 21 S C -0.631 173.856 174.600 -0.187 0.000 1.297 21 S CA -0.322 57.677 58.200 -0.335 0.000 1.241 21 S CB -1.431 61.693 63.200 -0.126 0.000 0.958 21 S HN 0.440 nan 8.310 nan 0.000 0.489 22 Y N -4.802 115.494 120.300 -0.006 0.000 2.687 22 Y HA 0.639 5.189 4.550 0.000 0.000 0.338 22 Y C -3.604 172.432 175.900 0.225 0.000 1.189 22 Y CA -2.913 55.231 58.100 0.074 0.000 1.097 22 Y CB -0.319 38.174 38.460 0.055 0.000 1.342 22 Y HN -0.088 nan 8.280 nan 0.000 0.461 23 P HA 0.124 nan 4.420 nan 0.000 0.265 23 P C -0.765 176.937 177.300 0.669 0.000 1.187 23 P CA 1.032 64.384 63.100 0.420 0.000 0.766 23 P CB 0.183 31.944 31.700 0.101 0.000 0.820 24 H N 1.314 120.687 119.070 0.505 0.000 2.981 24 H HA 0.551 5.107 4.556 -0.000 0.000 0.327 24 H C -0.954 174.567 175.328 0.321 0.000 1.342 24 H CA -1.158 55.164 56.048 0.457 0.000 1.123 24 H CB 0.598 30.522 29.762 0.270 0.000 1.851 24 H HN 0.297 nan 8.280 nan 0.000 0.531 25 I N -0.627 120.042 120.570 0.165 0.000 2.530 25 I HA 0.890 5.060 4.170 -0.000 0.000 0.297 25 I C -0.263 175.899 176.117 0.076 0.000 1.011 25 I CA -0.802 60.458 61.300 -0.067 0.000 1.107 25 I CB 2.122 40.003 38.000 -0.199 0.000 1.285 25 I HN 0.790 nan 8.210 nan 0.000 0.436 26 G N 5.299 114.126 108.800 0.045 0.000 2.695 26 G HA2 0.688 4.648 3.960 -0.000 0.000 0.290 26 G HA3 0.688 4.648 3.960 -0.000 0.000 0.290 26 G C -1.492 173.444 174.900 0.060 0.000 1.410 26 G CA -0.859 44.295 45.100 0.089 0.000 0.844 26 G HN 0.636 nan 8.290 nan 0.000 0.478 27 I N 1.465 122.048 120.570 0.022 0.000 2.355 27 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 27 I C -1.080 175.012 176.117 -0.041 0.000 0.999 27 I CA -0.735 60.574 61.300 0.015 0.000 1.163 27 I CB 1.792 39.787 38.000 -0.009 0.000 1.316 27 I HN 0.215 nan 8.210 nan 0.000 0.454 28 D N 7.987 128.418 120.400 0.052 0.000 2.303 28 D HA 0.379 5.019 4.640 -0.000 0.000 0.236 28 D C -0.265 176.095 176.300 0.099 0.000 1.068 28 D CA -0.222 53.810 54.000 0.053 0.000 0.830 28 D CB 2.338 43.242 40.800 0.175 0.000 1.109 28 D HN 0.171 nan 8.370 nan 0.000 0.496 29 I N 2.498 123.087 120.570 0.031 0.000 2.371 29 I HA 0.109 4.279 4.170 -0.000 0.000 0.282 29 I C 0.885 177.048 176.117 0.077 0.000 1.031 29 I CA -0.451 60.902 61.300 0.088 0.000 1.180 29 I CB 0.463 38.520 38.000 0.094 0.000 1.336 29 I HN 0.414 nan 8.210 nan 0.000 0.467 30 K N 1.904 122.407 120.400 0.171 0.000 3.130 30 K HA -0.200 4.120 4.320 -0.000 0.000 0.282 30 K C 0.192 176.796 176.600 0.008 0.000 1.145 30 K CA 0.903 57.304 56.287 0.189 0.000 0.831 30 K CB -0.922 31.645 32.500 0.111 0.000 1.226 30 K HN 0.650 nan 8.250 nan 0.000 0.478 31 S N -0.832 114.677 115.700 -0.320 0.000 2.542 31 S HA 0.274 4.744 4.470 -0.000 0.000 0.276 31 S C 0.144 174.025 174.600 -1.198 0.000 1.148 31 S CA -0.326 57.389 58.200 -0.808 0.000 0.886 31 S CB 2.248 65.238 63.200 -0.351 0.000 1.109 31 S HN 0.092 nan 8.310 nan 0.000 0.458 32 V N 4.056 123.129 119.914 -1.402 0.000 3.141 32 V HA 0.227 4.347 4.120 -0.000 0.000 0.265 32 V C 0.976 176.897 176.094 -0.288 0.000 1.126 32 V CA 1.234 63.103 62.300 -0.719 0.000 1.141 32 V CB -0.605 31.026 31.823 -0.320 0.000 0.743 32 V HN 0.722 nan 8.190 nan 0.000 0.492 33 R N 1.590 121.920 120.500 -0.283 0.000 2.429 33 R HA 0.255 4.595 4.340 -0.000 0.000 0.302 33 R C 0.485 176.702 176.300 -0.138 0.000 1.268 33 R CA -0.065 55.941 56.100 -0.155 0.000 1.090 33 R CB 0.247 30.465 30.300 -0.136 0.000 1.102 33 R HN 0.377 nan 8.270 nan 0.000 0.522 34 S N 2.769 118.416 115.700 -0.089 0.000 2.642 34 S HA -0.068 4.402 4.470 -0.000 0.000 0.308 34 S C 1.205 175.726 174.600 -0.132 0.000 1.255 34 S CA -0.007 58.143 58.200 -0.083 0.000 1.057 34 S CB 0.552 63.752 63.200 -0.001 0.000 0.785 34 S HN 0.445 nan 8.310 nan 0.000 0.500 35 K N 1.666 121.923 120.400 -0.237 0.000 2.288 35 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 35 K C 0.574 177.016 176.600 -0.263 0.000 1.048 35 K CA 1.014 57.104 56.287 -0.329 0.000 0.956 35 K CB -0.032 32.003 32.500 -0.776 0.000 0.746 35 K HN 0.581 nan 8.250 nan 0.000 0.461 36 K N 0.247 120.520 120.400 -0.212 0.000 2.569 36 K HA 0.119 4.439 4.320 -0.000 0.000 0.259 36 K C -1.257 175.350 176.600 0.012 0.000 0.932 36 K CA -0.242 56.009 56.287 -0.061 0.000 0.833 36 K CB 1.610 34.105 32.500 -0.009 0.000 1.340 36 K HN 0.035 nan 8.250 nan 0.000 0.429 37 T N -0.563 114.030 114.554 0.065 0.000 2.888 37 T HA 0.934 5.284 4.350 -0.000 0.000 0.288 37 T C -1.025 173.774 174.700 0.165 0.000 1.063 37 T CA -0.860 61.322 62.100 0.137 0.000 1.010 37 T CB 1.915 70.872 68.868 0.148 0.000 1.214 37 T HN 0.613 nan 8.240 nan 0.000 0.533 38 A N 0.864 123.825 122.820 0.234 0.000 2.520 38 A HA 0.699 5.019 4.320 -0.000 0.000 0.298 38 A C -0.516 177.283 177.584 0.359 0.000 1.051 38 A CA -1.003 51.176 52.037 0.237 0.000 0.690 38 A CB 1.460 20.561 19.000 0.169 0.000 1.281 38 A HN 1.070 nan 8.150 nan 0.000 0.402 39 K N 0.983 121.587 120.400 0.340 0.000 2.448 39 K HA 0.211 4.530 4.320 -0.000 0.000 0.278 39 K C -1.083 175.749 176.600 0.385 0.000 1.009 39 K CA 0.186 56.687 56.287 0.355 0.000 0.995 39 K CB 0.438 32.879 32.500 -0.098 0.000 0.917 39 K HN 0.668 nan 8.250 nan 0.000 0.481 40 W N 5.748 127.180 121.300 0.220 0.000 2.554 40 W HA 0.314 4.974 4.660 -0.000 0.000 0.324 40 W C -1.244 175.377 176.519 0.169 0.000 1.018 40 W CA -1.069 56.381 57.345 0.175 0.000 1.243 40 W CB 0.791 30.353 29.460 0.171 0.000 1.345 40 W HN 0.494 nan 8.180 nan 0.000 0.441 41 N N 7.328 126.059 118.700 0.052 0.000 2.739 41 N HA 0.021 4.760 4.740 -0.000 0.000 0.266 41 N C 0.328 175.611 175.510 -0.380 0.000 1.168 41 N CA -0.046 52.921 53.050 -0.138 0.000 1.055 41 N CB 0.461 38.938 38.487 -0.015 0.000 1.393 41 N HN 0.439 nan 8.380 nan 0.000 0.514 42 M N 1.497 120.579 119.600 -0.864 0.000 2.248 42 M HA -0.012 4.468 4.480 -0.000 0.000 0.345 42 M C -0.376 175.651 176.300 -0.456 0.000 1.243 42 M CA 0.643 55.349 55.300 -0.991 0.000 1.090 42 M CB 0.240 32.019 32.600 -1.368 0.000 1.683 42 M HN 0.325 nan 8.290 nan 0.000 0.450 43 Q N 3.938 123.473 119.800 -0.441 0.000 2.413 43 Q HA 0.262 4.602 4.340 -0.000 0.000 0.258 43 Q C -0.517 175.304 176.000 -0.297 0.000 1.037 43 Q CA -0.603 54.891 55.803 -0.515 0.000 0.764 43 Q CB 0.929 29.108 28.738 -0.931 0.000 1.217 43 Q HN 0.609 nan 8.270 nan 0.000 0.490 44 N N 1.100 119.686 118.700 -0.189 0.000 2.357 44 N HA -0.075 4.665 4.740 -0.000 0.000 0.257 44 N C 0.984 176.454 175.510 -0.067 0.000 1.250 44 N CA 2.043 55.037 53.050 -0.093 0.000 0.862 44 N CB 0.704 39.134 38.487 -0.095 0.000 1.066 44 N HN 0.925 nan 8.380 nan 0.000 0.468 45 G N 2.476 111.276 108.800 0.001 0.000 2.212 45 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.266 45 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.266 45 G C -0.028 174.882 174.900 0.016 0.000 0.978 45 G CA 0.515 45.622 45.100 0.012 0.000 0.632 45 G HN 0.628 nan 8.290 nan 0.000 0.537 46 K N 0.130 120.525 120.400 -0.007 0.000 2.123 46 K HA 0.619 4.939 4.320 -0.000 0.000 0.259 46 K C 0.147 176.847 176.600 0.167 0.000 0.960 46 K CA -0.877 55.417 56.287 0.013 0.000 0.872 46 K CB 2.629 35.039 32.500 -0.149 0.000 1.079 46 K HN 0.003 nan 8.250 nan 0.000 0.440 47 V N 2.106 122.091 119.914 0.118 0.000 2.508 47 V HA 0.255 4.375 4.120 -0.000 0.000 0.281 47 V C 0.678 176.736 176.094 -0.060 0.000 1.041 47 V CA -0.035 62.275 62.300 0.015 0.000 1.016 47 V CB 0.969 32.788 31.823 -0.006 0.000 0.984 47 V HN 0.956 nan 8.190 nan 0.000 0.478 48 G N 3.309 111.719 108.800 -0.650 0.000 2.685 48 G HA2 0.725 4.685 3.960 -0.000 0.000 0.298 48 G HA3 0.725 4.685 3.960 -0.000 0.000 0.298 48 G C -0.834 173.434 174.900 -1.054 0.000 1.277 48 G CA -0.493 43.969 45.100 -1.063 0.000 0.986 48 G HN 0.579 nan 8.290 nan 0.000 0.487 49 T N -0.374 113.790 114.554 -0.649 0.000 2.893 49 T HA 0.705 5.055 4.350 -0.000 0.000 0.293 49 T C -0.460 173.983 174.700 -0.428 0.000 1.027 49 T CA -0.127 61.691 62.100 -0.469 0.000 0.988 49 T CB 1.772 70.424 68.868 -0.360 0.000 1.043 49 T HN 1.029 nan 8.240 nan 0.000 0.461 50 A N 2.491 124.908 122.820 -0.671 0.000 2.371 50 A HA 0.771 5.091 4.320 -0.000 0.000 0.311 50 A C -1.186 175.970 177.584 -0.712 0.000 1.068 50 A CA -0.723 50.897 52.037 -0.696 0.000 0.744 50 A CB 0.993 19.318 19.000 -1.125 0.000 1.239 50 A HN 0.884 nan 8.150 nan 0.000 0.435 51 H N 1.584 120.532 119.070 -0.203 0.000 2.609 51 H HA 0.529 5.085 4.556 -0.000 0.000 0.344 51 H C -1.481 173.808 175.328 -0.065 0.000 1.040 51 H CA -0.314 55.668 56.048 -0.111 0.000 1.216 51 H CB 1.650 31.363 29.762 -0.082 0.000 1.529 51 H HN 0.481 nan 8.280 nan 0.000 0.519 52 I N 4.832 125.449 120.570 0.077 0.000 2.465 52 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 52 I C 0.201 176.369 176.117 0.085 0.000 1.014 52 I CA -0.478 60.885 61.300 0.105 0.000 1.093 52 I CB 1.717 39.797 38.000 0.133 0.000 1.267 52 I HN 0.422 nan 8.210 nan 0.000 0.431 53 I N 2.929 123.510 120.570 0.019 0.000 2.865 53 I HA 0.729 4.899 4.170 -0.000 0.000 0.302 53 I C -1.696 174.287 176.117 -0.224 0.000 1.140 53 I CA -1.083 60.136 61.300 -0.135 0.000 1.021 53 I CB 2.571 40.506 38.000 -0.108 0.000 1.233 53 I HN 0.599 nan 8.210 nan 0.000 0.427 54 Y N 3.551 123.482 120.300 -0.615 0.000 2.521 54 Y HA 0.519 5.069 4.550 -0.000 0.000 0.328 54 Y C -2.052 173.601 175.900 -0.412 0.000 1.151 54 Y CA -0.683 57.081 58.100 -0.561 0.000 1.054 54 Y CB 1.864 39.788 38.460 -0.893 0.000 1.338 54 Y HN 0.952 nan 8.280 nan 0.000 0.453 55 N N 0.451 118.525 118.700 -1.044 0.000 2.308 55 N HA 0.321 5.061 4.740 -0.000 0.000 0.283 55 N C -0.481 174.528 175.510 -0.835 0.000 1.105 55 N CA -0.268 52.381 53.050 -0.668 0.000 0.840 55 N CB 1.820 40.091 38.487 -0.360 0.000 1.633 55 N HN 0.457 nan 8.380 nan 0.000 0.476 56 S N -0.033 115.432 115.700 -0.391 0.000 2.507 56 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 56 S C 1.271 175.760 174.600 -0.185 0.000 0.988 56 S CA 0.695 58.771 58.200 -0.206 0.000 0.944 56 S CB -0.452 62.744 63.200 -0.006 0.000 0.762 56 S HN 0.377 nan 8.310 nan 0.000 0.526 57 V N 2.569 122.363 119.914 -0.199 0.000 2.323 57 V HA -0.097 4.023 4.120 -0.000 0.000 0.244 57 V C 2.231 178.231 176.094 -0.157 0.000 1.041 57 V CA 2.003 64.215 62.300 -0.146 0.000 1.025 57 V CB -0.567 31.179 31.823 -0.128 0.000 0.656 57 V HN 0.465 nan 8.190 nan 0.000 0.451 58 D N -0.420 119.854 120.400 -0.211 0.000 2.249 58 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 58 D C 0.796 176.982 176.300 -0.190 0.000 0.962 58 D CA 0.224 54.114 54.000 -0.184 0.000 0.860 58 D CB -0.125 40.563 40.800 -0.187 0.000 0.955 58 D HN 0.426 nan 8.370 nan 0.000 0.505 59 K N 0.297 120.525 120.400 -0.288 0.000 3.419 59 K HA -0.228 4.092 4.320 -0.000 0.000 0.272 59 K C 0.033 176.594 176.600 -0.065 0.000 0.973 59 K CA 0.280 56.469 56.287 -0.164 0.000 0.749 59 K CB -1.211 31.259 32.500 -0.050 0.000 1.403 59 K HN 0.115 nan 8.250 nan 0.000 0.456 60 R N 1.274 121.683 120.500 -0.152 0.000 2.514 60 R HA 0.343 4.683 4.340 -0.000 0.000 0.296 60 R C -1.516 174.859 176.300 0.126 0.000 1.012 60 R CA -0.888 55.210 56.100 -0.003 0.000 0.897 60 R CB 0.978 31.236 30.300 -0.070 0.000 1.184 60 R HN 0.169 nan 8.270 nan 0.000 0.440 61 L N 3.261 124.657 121.223 0.288 0.000 2.257 61 L HA 0.520 4.860 4.340 -0.000 0.000 0.290 61 L C -1.172 175.823 176.870 0.208 0.000 1.044 61 L CA 0.434 55.468 54.840 0.323 0.000 0.810 61 L CB 1.560 43.838 42.059 0.364 0.000 1.193 61 L HN 0.566 nan 8.230 nan 0.000 0.425 62 S N 3.507 119.289 115.700 0.137 0.000 2.566 62 S HA 0.976 5.446 4.470 -0.000 0.000 0.298 62 S C -0.784 173.875 174.600 0.100 0.000 1.083 62 S CA -0.425 57.836 58.200 0.102 0.000 0.978 62 S CB 1.864 65.092 63.200 0.046 0.000 1.073 62 S HN 0.911 nan 8.310 nan 0.000 0.491 63 A N 1.396 124.267 122.820 0.085 0.000 2.515 63 A HA 0.830 5.150 4.320 -0.000 0.000 0.298 63 A C -1.528 176.075 177.584 0.032 0.000 1.059 63 A CA -0.641 51.435 52.037 0.066 0.000 0.698 63 A CB 1.360 20.403 19.000 0.073 0.000 1.289 63 A HN 0.622 nan 8.150 nan 0.000 0.404 64 V N 1.766 121.693 119.914 0.022 0.000 2.623 64 V HA 0.585 4.705 4.120 -0.000 0.000 0.304 64 V C -0.724 175.348 176.094 -0.038 0.000 1.054 64 V CA -0.504 61.806 62.300 0.018 0.000 0.882 64 V CB 1.732 33.593 31.823 0.062 0.000 1.002 64 V HN 0.782 nan 8.190 nan 0.000 0.424 65 V N 3.794 123.655 119.914 -0.088 0.000 2.680 65 V HA 0.929 5.049 4.120 -0.000 0.000 0.309 65 V C -0.136 175.923 176.094 -0.058 0.000 1.052 65 V CA -0.259 61.942 62.300 -0.164 0.000 0.908 65 V CB 2.131 33.714 31.823 -0.400 0.000 1.001 65 V HN 1.085 nan 8.190 nan 0.000 0.431 66 S N 3.200 118.831 115.700 -0.115 0.000 2.615 66 S HA 0.808 5.278 4.470 -0.000 0.000 0.269 66 S C -1.820 172.634 174.600 -0.244 0.000 1.161 66 S CA -0.806 57.358 58.200 -0.060 0.000 0.817 66 S CB 1.654 64.873 63.200 0.033 0.000 1.131 66 S HN 0.405 nan 8.310 nan 0.000 0.467 67 Y N 0.041 120.402 120.300 0.101 0.000 2.524 67 Y HA 0.653 5.202 4.550 -0.000 0.000 0.344 67 Y C -2.584 173.336 175.900 0.032 0.000 1.012 67 Y CA -2.145 55.984 58.100 0.048 0.000 1.068 67 Y CB 1.238 39.739 38.460 0.068 0.000 1.249 67 Y HN 0.490 nan 8.280 nan 0.000 0.468 68 P HA 0.035 nan 4.420 nan 0.000 0.265 68 P C -0.957 176.401 177.300 0.097 0.000 1.193 68 P CA 0.304 63.466 63.100 0.103 0.000 0.765 68 P CB 0.192 31.937 31.700 0.076 0.000 0.823 69 N N 0.629 119.371 118.700 0.071 0.000 2.607 69 N HA -0.004 4.736 4.740 -0.000 0.000 0.285 69 N C -0.755 174.798 175.510 0.071 0.000 1.151 69 N CA 1.509 54.593 53.050 0.057 0.000 0.749 69 N CB -1.120 37.389 38.487 0.038 0.000 0.923 69 N HN 0.611 nan 8.380 nan 0.000 0.552 70 A N 0.332 123.205 122.820 0.090 0.000 2.581 70 A HA 0.441 4.761 4.320 -0.000 0.000 0.294 70 A C -1.331 176.322 177.584 0.115 0.000 1.035 70 A CA -0.950 51.151 52.037 0.107 0.000 0.684 70 A CB 1.093 20.192 19.000 0.165 0.000 1.282 70 A HN 0.168 nan 8.150 nan 0.000 0.417 71 D N 1.687 122.151 120.400 0.107 0.000 2.382 71 D HA 0.417 5.057 4.640 -0.000 0.000 0.240 71 D C 0.571 176.960 176.300 0.147 0.000 1.146 71 D CA 0.955 55.017 54.000 0.103 0.000 0.897 71 D CB 1.161 42.012 40.800 0.085 0.000 1.197 71 D HN 0.687 nan 8.370 nan 0.000 0.432 72 S N -0.448 115.326 115.700 0.123 0.000 2.501 72 S HA 0.699 5.169 4.470 -0.000 0.000 0.301 72 S C -0.366 174.313 174.600 0.131 0.000 1.096 72 S CA -1.048 57.231 58.200 0.133 0.000 1.063 72 S CB 1.987 65.239 63.200 0.087 0.000 1.042 72 S HN 0.494 nan 8.310 nan 0.000 0.494 73 A N 2.272 125.185 122.820 0.155 0.000 2.309 73 A HA 0.725 5.045 4.320 -0.000 0.000 0.298 73 A C 0.162 177.786 177.584 0.066 0.000 1.165 73 A CA -0.529 51.591 52.037 0.139 0.000 0.821 73 A CB 0.386 19.513 19.000 0.211 0.000 1.102 73 A HN 0.824 nan 8.150 nan 0.000 0.500 74 T N 0.793 115.390 114.554 0.071 0.000 2.900 74 T HA 0.628 4.978 4.350 -0.000 0.000 0.295 74 T C -1.210 173.531 174.700 0.068 0.000 1.044 74 T CA -0.423 61.710 62.100 0.054 0.000 0.995 74 T CB 1.612 70.509 68.868 0.049 0.000 1.072 74 T HN 1.203 nan 8.240 nan 0.000 0.473 75 V N 1.657 121.612 119.914 0.068 0.000 2.891 75 V HA 0.765 4.884 4.120 -0.000 0.000 0.304 75 V C -1.409 174.749 176.094 0.107 0.000 1.171 75 V CA -0.233 62.121 62.300 0.091 0.000 0.943 75 V CB 2.336 34.214 31.823 0.092 0.000 1.037 75 V HN 0.956 nan 8.190 nan 0.000 0.427 76 S N 4.645 120.423 115.700 0.130 0.000 2.627 76 S HA 0.893 5.363 4.470 -0.000 0.000 0.283 76 S C -1.936 172.816 174.600 0.252 0.000 1.127 76 S CA -0.515 57.777 58.200 0.154 0.000 0.863 76 S CB 2.038 65.295 63.200 0.096 0.000 1.121 76 S HN 0.995 nan 8.310 nan 0.000 0.479 77 Y N 1.028 121.372 120.300 0.074 0.000 2.424 77 Y HA 0.265 4.815 4.550 -0.000 0.000 0.323 77 Y C -1.864 174.085 175.900 0.082 0.000 1.174 77 Y CA -0.856 57.288 58.100 0.074 0.000 1.060 77 Y CB 1.087 39.599 38.460 0.087 0.000 1.314 77 Y HN 0.587 nan 8.280 nan 0.000 0.439 78 D N 4.991 125.090 120.400 -0.501 0.000 2.348 78 D HA 0.418 5.058 4.640 -0.000 0.000 0.253 78 D C -0.950 175.069 176.300 -0.468 0.000 1.161 78 D CA 0.548 54.330 54.000 -0.363 0.000 0.876 78 D CB 1.942 42.572 40.800 -0.285 0.000 1.160 78 D HN 0.378 nan 8.370 nan 0.000 0.459 79 V N 2.522 122.372 119.914 -0.107 0.000 2.882 79 V HA 0.098 4.218 4.120 -0.000 0.000 0.295 79 V C -1.780 174.392 176.094 0.130 0.000 1.273 79 V CA -0.861 61.445 62.300 0.010 0.000 0.949 79 V CB 2.404 34.328 31.823 0.168 0.000 1.071 79 V HN 0.401 nan 8.190 nan 0.000 0.432 80 D N 5.631 126.067 120.400 0.061 0.000 2.380 80 D HA 0.319 4.959 4.640 -0.000 0.000 0.230 80 D C 1.140 177.440 176.300 0.001 0.000 1.154 80 D CA -0.181 53.856 54.000 0.062 0.000 0.859 80 D CB 1.568 42.349 40.800 -0.030 0.000 1.045 80 D HN 0.628 nan 8.370 nan 0.000 0.495 81 L N 2.778 124.009 121.223 0.013 0.000 2.353 81 L HA -0.120 4.220 4.340 -0.000 0.000 0.220 81 L C 1.625 178.325 176.870 -0.284 0.000 1.133 81 L CA 0.580 55.362 54.840 -0.096 0.000 0.798 81 L CB -0.074 41.891 42.059 -0.156 0.000 0.922 81 L HN 0.365 nan 8.230 nan 0.000 0.445 82 D N 0.449 120.515 120.400 -0.558 0.000 2.178 82 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 82 D C 1.425 177.307 176.300 -0.697 0.000 0.980 82 D CA 1.101 54.324 54.000 -1.295 0.000 0.842 82 D CB -0.160 39.991 40.800 -1.081 0.000 0.948 82 D HN 0.427 nan 8.370 nan 0.000 0.472 83 N N 0.060 118.569 118.700 -0.318 0.000 2.398 83 N HA -0.013 4.726 4.740 -0.000 0.000 0.188 83 N C 1.459 176.949 175.510 -0.033 0.000 1.122 83 N CA 0.136 53.103 53.050 -0.138 0.000 0.866 83 N CB 1.111 39.547 38.487 -0.086 0.000 0.970 83 N HN 0.136 nan 8.380 nan 0.000 0.462 84 V N -0.238 119.670 119.914 -0.010 0.000 3.090 84 V HA 0.253 4.373 4.120 -0.000 0.000 0.237 84 V C 0.696 176.869 176.094 0.130 0.000 1.209 84 V CA 0.359 62.700 62.300 0.067 0.000 1.209 84 V CB 0.646 32.512 31.823 0.073 0.000 0.971 84 V HN 0.004 nan 8.190 nan 0.000 0.477 85 L N 2.295 123.633 121.223 0.192 0.000 2.334 85 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 85 L C -2.330 174.829 176.870 0.482 0.000 1.020 85 L CA -1.869 53.145 54.840 0.290 0.000 0.812 85 L CB 1.689 43.916 42.059 0.280 0.000 1.264 85 L HN 0.062 nan 8.230 nan 0.000 0.439 86 P HA 0.000 nan 4.420 nan 0.000 0.272 86 P C 0.109 177.473 177.300 0.106 0.000 1.240 86 P CA -0.246 63.014 63.100 0.267 0.000 0.791 86 P CB 0.908 32.702 31.700 0.156 0.000 0.978 87 E N 0.262 120.275 120.200 -0.311 0.000 2.118 87 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 87 E C -0.346 175.889 176.600 -0.608 0.000 0.992 87 E CA 1.088 56.880 56.400 -1.013 0.000 0.804 87 E CB 0.027 29.203 29.700 -0.873 0.000 0.741 87 E HN 0.418 nan 8.360 nan 0.000 0.458 88 W N 0.145 121.316 121.300 -0.214 0.000 2.632 88 W HA 0.403 5.063 4.660 -0.000 0.000 0.328 88 W C -0.458 176.026 176.519 -0.058 0.000 1.044 88 W CA -0.785 56.480 57.345 -0.132 0.000 1.225 88 W CB 1.594 30.947 29.460 -0.179 0.000 1.396 88 W HN -0.183 nan 8.180 nan 0.000 0.499 89 V N 0.013 120.043 119.914 0.194 0.000 3.181 89 V HA 0.684 4.804 4.120 -0.000 0.000 0.307 89 V C -0.896 175.243 176.094 0.075 0.000 1.310 89 V CA -1.784 60.579 62.300 0.105 0.000 1.067 89 V CB 2.188 34.042 31.823 0.053 0.000 1.081 89 V HN 0.542 nan 8.190 nan 0.000 0.453 90 R N 0.122 120.620 120.500 -0.003 0.000 2.740 90 R HA 0.836 5.176 4.340 -0.000 0.000 0.282 90 R C -1.172 175.010 176.300 -0.196 0.000 0.969 90 R CA -0.538 55.530 56.100 -0.053 0.000 0.918 90 R CB 2.300 32.567 30.300 -0.056 0.000 1.175 90 R HN 1.031 nan 8.270 nan 0.000 0.464 91 V N -1.082 118.688 119.914 -0.240 0.000 2.667 91 V HA 1.013 5.133 4.120 -0.000 0.000 0.308 91 V C 0.021 175.912 176.094 -0.339 0.000 1.048 91 V CA -0.417 61.623 62.300 -0.433 0.000 0.928 91 V CB 1.654 33.190 31.823 -0.478 0.000 1.004 91 V HN 0.921 nan 8.190 nan 0.000 0.444 92 G N 2.231 110.519 108.800 -0.853 0.000 2.548 92 G HA2 0.627 4.587 3.960 -0.000 0.000 0.301 92 G HA3 0.627 4.587 3.960 -0.000 0.000 0.301 92 G C -1.942 172.398 174.900 -0.933 0.000 1.349 92 G CA -1.023 43.635 45.100 -0.738 0.000 0.792 92 G HN 0.867 nan 8.290 nan 0.000 0.481 93 L N 0.484 121.335 121.223 -0.621 0.000 2.362 93 L HA 0.791 5.131 4.340 -0.000 0.000 0.271 93 L C 0.008 176.845 176.870 -0.056 0.000 1.002 93 L CA -0.865 53.695 54.840 -0.466 0.000 0.818 93 L CB 2.187 43.738 42.059 -0.846 0.000 1.298 93 L HN 0.574 nan 8.230 nan 0.000 0.420 94 S N 1.423 117.104 115.700 -0.032 0.000 2.569 94 S HA 0.954 5.424 4.470 -0.000 0.000 0.280 94 S C -1.276 173.247 174.600 -0.129 0.000 1.111 94 S CA -0.177 57.971 58.200 -0.087 0.000 0.887 94 S CB 2.012 65.073 63.200 -0.232 0.000 1.095 94 S HN 0.811 nan 8.310 nan 0.000 0.476 95 A N 1.732 124.480 122.820 -0.120 0.000 2.610 95 A HA 0.933 5.253 4.320 -0.000 0.000 0.291 95 A C -0.673 176.868 177.584 -0.072 0.000 1.086 95 A CA -0.231 51.755 52.037 -0.085 0.000 0.677 95 A CB 1.197 20.155 19.000 -0.071 0.000 1.278 95 A HN 1.825 nan 8.150 nan 0.000 0.414 96 S N -0.890 114.785 115.700 -0.041 0.000 2.643 96 S HA 0.918 5.388 4.470 -0.000 0.000 0.270 96 S C -0.617 173.976 174.600 -0.013 0.000 1.166 96 S CA 0.117 58.295 58.200 -0.036 0.000 0.815 96 S CB 1.357 64.531 63.200 -0.043 0.000 1.139 96 S HN 2.291 nan 8.310 nan 0.000 0.472 97 T N -2.176 112.365 114.554 -0.021 0.000 2.883 97 T HA 0.874 5.224 4.350 -0.000 0.000 0.301 97 T C 0.317 174.989 174.700 -0.047 0.000 1.158 97 T CA -0.245 61.844 62.100 -0.018 0.000 1.007 97 T CB 1.197 70.061 68.868 -0.008 0.000 1.186 97 T HN 1.366 nan 8.240 nan 0.000 0.499 98 G N 0.105 108.860 108.800 -0.075 0.000 3.259 98 G HA2 0.468 4.428 3.960 -0.000 0.000 0.193 98 G HA3 0.468 4.428 3.960 -0.000 0.000 0.193 98 G C 0.473 175.284 174.900 -0.149 0.000 1.457 98 G CA -0.131 44.902 45.100 -0.111 0.000 0.771 98 G HN 0.723 nan 8.290 nan 0.000 0.765 99 L N -0.525 120.554 121.223 -0.240 0.000 2.056 99 L HA 0.351 4.690 4.340 -0.000 0.000 0.207 99 L C 0.423 177.048 176.870 -0.408 0.000 1.078 99 L CA 0.843 55.469 54.840 -0.357 0.000 0.749 99 L CB -0.606 41.150 42.059 -0.506 0.000 0.901 99 L HN 0.299 nan 8.230 nan 0.000 0.433 100 Y N 0.795 121.000 120.300 -0.157 0.000 2.376 100 Y HA 0.493 5.043 4.550 0.000 0.000 0.325 100 Y C 0.537 176.398 175.900 -0.066 0.000 1.199 100 Y CA -1.024 57.022 58.100 -0.091 0.000 1.206 100 Y CB 0.775 39.185 38.460 -0.085 0.000 1.229 100 Y HN 0.019 nan 8.280 nan 0.000 0.480 101 K N 0.768 121.262 120.400 0.158 0.000 2.263 101 K HA 0.755 5.075 4.320 -0.000 0.000 0.249 101 K C -1.433 175.221 176.600 0.091 0.000 1.076 101 K CA -0.878 55.462 56.287 0.087 0.000 0.884 101 K CB 2.494 35.022 32.500 0.046 0.000 1.394 101 K HN 0.850 nan 8.250 nan 0.000 0.476 102 E N -1.083 119.158 120.200 0.069 0.000 2.398 102 E HA 0.192 4.542 4.350 -0.000 0.000 0.280 102 E C -1.339 175.299 176.600 0.063 0.000 1.122 102 E CA -0.963 55.480 56.400 0.071 0.000 0.873 102 E CB 0.597 30.349 29.700 0.087 0.000 1.294 102 E HN 0.685 nan 8.360 nan 0.000 0.435 103 T N -0.628 113.969 114.554 0.072 0.000 2.909 103 T HA 0.456 4.806 4.350 -0.000 0.000 0.289 103 T C -0.232 174.522 174.700 0.089 0.000 1.005 103 T CA -0.673 61.468 62.100 0.068 0.000 1.084 103 T CB 0.306 69.218 68.868 0.074 0.000 0.975 103 T HN 0.506 nan 8.240 nan 0.000 0.509 104 N N 1.302 120.041 118.700 0.065 0.000 2.813 104 N HA 0.270 5.010 4.740 -0.000 0.000 0.282 104 N C -1.062 174.483 175.510 0.060 0.000 1.748 104 N CA -0.547 52.545 53.050 0.070 0.000 0.860 104 N CB 1.048 39.546 38.487 0.018 0.000 1.204 104 N HN 0.590 nan 8.380 nan 0.000 0.490 105 T N 1.456 116.077 114.554 0.112 0.000 2.780 105 T HA 0.303 4.653 4.350 -0.000 0.000 0.294 105 T C 0.198 174.989 174.700 0.153 0.000 0.949 105 T CA -0.148 62.011 62.100 0.097 0.000 1.074 105 T CB 0.912 69.846 68.868 0.110 0.000 0.910 105 T HN 0.120 nan 8.240 nan 0.000 0.501 106 I N 4.738 125.354 120.570 0.077 0.000 2.339 106 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 106 I C 0.465 176.738 176.117 0.260 0.000 0.994 106 I CA -0.634 60.759 61.300 0.154 0.000 1.191 106 I CB 1.353 39.340 38.000 -0.022 0.000 1.343 106 I HN 0.522 nan 8.210 nan 0.000 0.458 107 L N 4.567 125.992 121.223 0.336 0.000 2.307 107 L HA 0.098 4.438 4.340 -0.000 0.000 0.211 107 L C 0.853 178.006 176.870 0.470 0.000 1.099 107 L CA 0.760 55.814 54.840 0.356 0.000 0.816 107 L CB -0.343 41.849 42.059 0.221 0.000 0.952 107 L HN 0.809 nan 8.230 nan 0.000 0.455 108 S N -3.186 112.833 115.700 0.531 0.000 2.578 108 S HA 0.515 4.985 4.470 -0.000 0.000 0.272 108 S C -2.048 172.980 174.600 0.712 0.000 1.145 108 S CA -0.875 57.642 58.200 0.528 0.000 0.835 108 S CB 1.430 64.816 63.200 0.309 0.000 1.104 108 S HN 0.088 nan 8.310 nan 0.000 0.458 109 W N 2.186 123.778 121.300 0.487 0.000 3.615 109 W HA 0.686 5.345 4.660 -0.000 0.000 0.319 109 W C -1.418 175.360 176.519 0.432 0.000 1.172 109 W CA -0.083 57.574 57.345 0.521 0.000 1.240 109 W CB 1.407 31.250 29.460 0.637 0.000 1.313 109 W HN 1.353 nan 8.180 nan 0.000 0.487 110 S N 4.586 120.458 115.700 0.287 0.000 2.599 110 S HA 0.897 5.367 4.470 -0.000 0.000 0.287 110 S C -1.648 172.738 174.600 -0.356 0.000 1.105 110 S CA -0.654 57.433 58.200 -0.188 0.000 0.899 110 S CB 2.738 65.919 63.200 -0.032 0.000 1.100 110 S HN 0.737 nan 8.310 nan 0.000 0.482 111 F N 0.442 119.756 119.950 -1.060 0.000 2.608 111 F HA 0.682 5.209 4.527 -0.000 0.000 0.309 111 F C -1.270 174.187 175.800 -0.572 0.000 1.103 111 F CA 0.025 57.512 58.000 -0.855 0.000 0.954 111 F CB 2.142 40.304 39.000 -1.396 0.000 1.267 111 F HN 0.775 nan 8.300 nan 0.000 0.444 112 T N 3.307 117.303 114.554 -0.930 0.000 2.916 112 T HA 0.582 4.932 4.350 -0.000 0.000 0.298 112 T C -1.483 172.815 174.700 -0.670 0.000 1.031 112 T CA -0.804 60.986 62.100 -0.517 0.000 0.993 112 T CB 1.645 70.379 68.868 -0.224 0.000 1.045 112 T HN 0.606 nan 8.240 nan 0.000 0.454 113 S N 2.315 117.827 115.700 -0.313 0.000 2.547 113 S HA 0.714 5.183 4.470 -0.000 0.000 0.281 113 S C -1.622 172.969 174.600 -0.015 0.000 1.118 113 S CA -0.809 57.324 58.200 -0.111 0.000 0.947 113 S CB 0.740 64.001 63.200 0.100 0.000 1.053 113 S HN 0.611 nan 8.310 nan 0.000 0.482 114 K N 3.155 123.556 120.400 0.002 0.000 2.468 114 K HA 0.581 4.901 4.320 -0.000 0.000 0.252 114 K C -1.546 175.047 176.600 -0.012 0.000 0.932 114 K CA -0.634 55.644 56.287 -0.014 0.000 0.794 114 K CB 2.120 34.592 32.500 -0.048 0.000 1.241 114 K HN 0.507 nan 8.250 nan 0.000 0.428 115 L N 3.245 124.447 121.223 -0.035 0.000 2.372 115 L HA 0.404 4.744 4.340 -0.000 0.000 0.274 115 L C -0.817 176.018 176.870 -0.057 0.000 0.988 115 L CA -0.947 53.856 54.840 -0.062 0.000 0.833 115 L CB 1.403 43.378 42.059 -0.140 0.000 1.236 115 L HN 0.362 nan 8.230 nan 0.000 0.410 116 K N 2.598 122.966 120.400 -0.053 0.000 2.240 116 K HA 0.412 4.732 4.320 -0.000 0.000 0.271 116 K C -0.299 176.280 176.600 -0.036 0.000 1.018 116 K CA -0.226 56.029 56.287 -0.054 0.000 0.874 116 K CB 2.186 34.647 32.500 -0.065 0.000 1.098 116 K HN 0.438 nan 8.250 nan 0.000 0.458 117 S N 1.609 117.295 115.700 -0.023 0.000 2.758 117 S HA 0.233 4.703 4.470 -0.000 0.000 0.292 117 S C -0.004 174.597 174.600 0.003 0.000 1.131 117 S CA -0.735 57.461 58.200 -0.006 0.000 0.997 117 S CB 0.478 63.681 63.200 0.005 0.000 1.111 117 S HN 0.511 nan 8.310 nan 0.000 0.552 118 N N 1.789 120.497 118.700 0.013 0.000 2.814 118 N HA 0.298 5.038 4.740 -0.000 0.000 0.304 118 N C -1.059 174.463 175.510 0.019 0.000 1.211 118 N CA 0.215 53.274 53.050 0.015 0.000 1.158 118 N CB -0.040 38.459 38.487 0.021 0.000 1.458 118 N HN 0.325 nan 8.380 nan 0.000 0.519 119 S N -1.584 114.127 115.700 0.018 0.000 2.636 119 S HA 0.308 4.778 4.470 -0.000 0.000 0.266 119 S C -0.784 173.835 174.600 0.032 0.000 1.147 119 S CA -1.171 57.045 58.200 0.026 0.000 0.815 119 S CB 0.712 63.933 63.200 0.034 0.000 1.119 119 S HN 0.414 nan 8.310 nan 0.000 0.470 120 T N 0.823 115.404 114.554 0.045 0.000 2.799 120 T HA 0.290 4.640 4.350 -0.000 0.000 0.296 120 T C 0.360 175.135 174.700 0.126 0.000 0.947 120 T CA 0.217 62.356 62.100 0.066 0.000 1.141 120 T CB -0.169 68.733 68.868 0.056 0.000 0.891 120 T HN 0.799 nan 8.240 nan 0.000 0.533 121 H N 1.720 120.789 119.070 -0.002 0.000 2.484 121 H HA -0.141 4.414 4.556 -0.000 0.000 0.321 121 H C -0.669 174.659 175.328 0.001 0.000 1.065 121 H CA 0.827 56.873 56.048 -0.003 0.000 1.118 121 H CB -1.003 28.756 29.762 -0.004 0.000 1.511 121 H HN 0.745 nan 8.280 nan 0.000 0.403 122 E N 1.697 121.939 120.200 0.070 0.000 2.373 122 E HA 0.237 4.587 4.350 -0.000 0.000 0.233 122 E C 0.009 176.615 176.600 0.010 0.000 1.035 122 E CA -0.232 56.209 56.400 0.068 0.000 0.930 122 E CB 0.630 30.361 29.700 0.052 0.000 1.278 122 E HN 0.287 nan 8.360 nan 0.000 0.452 123 T N 1.702 116.250 114.554 -0.010 0.000 2.867 123 T HA 0.416 4.766 4.350 -0.000 0.000 0.282 123 T C 0.056 174.763 174.700 0.012 0.000 1.000 123 T CA -0.702 61.373 62.100 -0.042 0.000 1.042 123 T CB 0.875 69.670 68.868 -0.122 0.000 0.973 123 T HN 0.054 nan 8.240 nan 0.000 0.465 124 N N 1.255 119.961 118.700 0.010 0.000 2.362 124 N HA 0.746 5.486 4.740 -0.000 0.000 0.298 124 N C -0.992 174.540 175.510 0.036 0.000 1.048 124 N CA -0.474 52.602 53.050 0.043 0.000 0.858 124 N CB 1.754 40.274 38.487 0.055 0.000 1.218 124 N HN 0.818 nan 8.380 nan 0.000 0.488 125 A N 1.153 124.009 122.820 0.060 0.000 2.515 125 A HA 0.802 5.122 4.320 -0.000 0.000 0.296 125 A C -1.737 175.908 177.584 0.100 0.000 1.094 125 A CA -0.508 51.562 52.037 0.055 0.000 0.718 125 A CB 1.242 20.257 19.000 0.025 0.000 1.307 125 A HN 0.538 nan 8.150 nan 0.000 0.408 126 L N 1.084 122.372 121.223 0.109 0.000 2.436 126 L HA 0.823 5.163 4.340 -0.000 0.000 0.268 126 L C -1.218 175.723 176.870 0.119 0.000 0.974 126 L CA -0.065 54.871 54.840 0.160 0.000 0.826 126 L CB 2.080 44.289 42.059 0.249 0.000 1.291 126 L HN 0.976 nan 8.230 nan 0.000 0.406 127 H N 4.134 123.195 119.070 -0.016 0.000 2.947 127 H HA 0.711 5.267 4.556 -0.000 0.000 0.354 127 H C -1.903 173.341 175.328 -0.141 0.000 1.085 127 H CA -0.627 55.328 56.048 -0.155 0.000 1.253 127 H CB 1.368 31.043 29.762 -0.145 0.000 1.757 127 H HN 0.533 nan 8.280 nan 0.000 0.523 128 F N 3.128 122.412 119.950 -1.109 0.000 2.601 128 F HA 0.627 5.154 4.527 -0.000 0.000 0.309 128 F C -1.713 173.402 175.800 -1.141 0.000 1.089 128 F CA -1.352 55.983 58.000 -1.108 0.000 0.940 128 F CB 1.758 40.075 39.000 -1.139 0.000 1.273 128 F HN 0.582 nan 8.300 nan 0.000 0.450 129 M N 4.029 123.229 119.600 -0.666 0.000 2.224 129 M HA 0.598 5.078 4.480 -0.000 0.000 0.281 129 M C -2.485 173.556 176.300 -0.432 0.000 1.025 129 M CA -0.333 54.727 55.300 -0.400 0.000 0.954 129 M CB 1.510 34.009 32.600 -0.169 0.000 1.639 129 M HN 0.674 nan 8.290 nan 0.000 0.461 130 F N 3.952 123.908 119.950 0.009 0.000 2.426 130 F HA 0.467 4.994 4.527 -0.000 0.000 0.348 130 F C 0.761 176.446 175.800 -0.192 0.000 1.124 130 F CA -0.509 57.389 58.000 -0.170 0.000 1.008 130 F CB 1.201 40.044 39.000 -0.263 0.000 1.139 130 F HN 0.615 nan 8.300 nan 0.000 0.452 131 N N 1.231 119.897 118.700 -0.057 0.000 2.257 131 N HA 0.027 4.767 4.740 -0.000 0.000 0.200 131 N C -0.361 175.099 175.510 -0.083 0.000 1.163 131 N CA 0.234 53.275 53.050 -0.015 0.000 0.891 131 N CB 0.699 39.200 38.487 0.025 0.000 1.067 131 N HN 0.505 nan 8.380 nan 0.000 0.497 132 Q N 0.035 119.715 119.800 -0.200 0.000 2.274 132 Q HA 0.396 4.736 4.340 -0.000 0.000 0.268 132 Q C -1.864 173.985 176.000 -0.251 0.000 1.015 132 Q CA -0.329 55.401 55.803 -0.122 0.000 0.775 132 Q CB 1.065 29.796 28.738 -0.011 0.000 1.256 132 Q HN -0.096 nan 8.270 nan 0.000 0.442 133 F N 1.619 121.643 119.950 0.123 0.000 2.415 133 F HA 0.543 5.070 4.527 -0.000 0.000 0.348 133 F C 0.677 176.509 175.800 0.053 0.000 1.119 133 F CA -0.497 57.545 58.000 0.070 0.000 1.069 133 F CB 1.641 40.658 39.000 0.029 0.000 1.124 133 F HN 0.511 nan 8.300 nan 0.000 0.472 134 S N 2.347 118.158 115.700 0.184 0.000 2.713 134 S HA 0.329 4.799 4.470 -0.000 0.000 0.283 134 S C 1.168 175.828 174.600 0.099 0.000 1.161 134 S CA -0.883 57.388 58.200 0.118 0.000 0.999 134 S CB 1.648 64.898 63.200 0.083 0.000 1.039 134 S HN 0.773 nan 8.310 nan 0.000 0.548 135 K N 0.060 120.500 120.400 0.067 0.000 2.063 135 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 135 K C -0.074 176.546 176.600 0.033 0.000 1.048 135 K CA 1.901 58.215 56.287 0.045 0.000 0.928 135 K CB -0.266 32.253 32.500 0.033 0.000 0.713 135 K HN 0.750 nan 8.250 nan 0.000 0.442 136 D N 0.874 121.292 120.400 0.030 0.000 2.483 136 D HA 0.043 4.683 4.640 -0.000 0.000 0.281 136 D C -1.341 174.970 176.300 0.018 0.000 1.174 136 D CA -0.380 53.629 54.000 0.015 0.000 0.938 136 D CB 0.811 41.614 40.800 0.005 0.000 1.002 136 D HN -0.016 nan 8.370 nan 0.000 0.501 137 Q N 2.403 122.218 119.800 0.026 0.000 2.553 137 Q HA 0.169 4.509 4.340 -0.000 0.000 0.221 137 Q C 0.638 176.633 176.000 -0.010 0.000 1.219 137 Q CA 0.075 55.898 55.803 0.032 0.000 0.955 137 Q CB 0.515 29.285 28.738 0.053 0.000 1.399 137 Q HN 0.276 nan 8.270 nan 0.000 0.551 138 K N 1.368 121.744 120.400 -0.040 0.000 2.439 138 K HA -0.091 4.229 4.320 -0.000 0.000 0.197 138 K C 0.135 176.601 176.600 -0.223 0.000 1.041 138 K CA 1.121 57.334 56.287 -0.125 0.000 0.970 138 K CB 0.415 32.822 32.500 -0.155 0.000 0.773 138 K HN 0.598 nan 8.250 nan 0.000 0.479 139 D N -0.017 120.309 120.400 -0.122 0.000 2.340 139 D HA 0.020 4.660 4.640 -0.000 0.000 0.217 139 D C 0.229 176.474 176.300 -0.092 0.000 1.081 139 D CA 0.091 53.989 54.000 -0.169 0.000 0.842 139 D CB 0.065 40.861 40.800 -0.008 0.000 0.934 139 D HN 0.033 nan 8.370 nan 0.000 0.511 140 L N 0.515 121.724 121.223 -0.023 0.000 2.346 140 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 140 L C -0.313 176.585 176.870 0.048 0.000 1.007 140 L CA -1.062 53.781 54.840 0.004 0.000 0.818 140 L CB 2.541 44.575 42.059 -0.041 0.000 1.284 140 L HN -0.197 nan 8.230 nan 0.000 0.424 141 I N 4.081 124.678 120.570 0.045 0.000 2.312 141 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 141 I C -0.436 175.682 176.117 0.002 0.000 1.008 141 I CA -0.348 60.970 61.300 0.031 0.000 1.226 141 I CB 1.204 39.193 38.000 -0.020 0.000 1.371 141 I HN 0.320 nan 8.210 nan 0.000 0.468 142 L N 7.194 128.412 121.223 -0.009 0.000 2.289 142 L HA 0.465 4.804 4.340 -0.000 0.000 0.285 142 L C -0.222 176.629 176.870 -0.031 0.000 1.049 142 L CA -0.449 54.373 54.840 -0.030 0.000 0.804 142 L CB 1.064 43.099 42.059 -0.040 0.000 1.195 142 L HN 0.576 nan 8.230 nan 0.000 0.428 143 Q N 1.459 121.236 119.800 -0.039 0.000 2.413 143 Q HA 0.628 4.968 4.340 -0.000 0.000 0.276 143 Q C 0.402 176.369 176.000 -0.054 0.000 1.099 143 Q CA -0.284 55.493 55.803 -0.043 0.000 0.814 143 Q CB 2.554 31.266 28.738 -0.043 0.000 1.379 143 Q HN 0.811 nan 8.270 nan 0.000 0.436 144 G N 1.922 110.690 108.800 -0.053 0.000 2.550 144 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.277 144 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.277 144 G C -0.098 174.772 174.900 -0.050 0.000 1.190 144 G CA 0.317 45.383 45.100 -0.056 0.000 0.971 144 G HN 0.760 nan 8.290 nan 0.000 0.559 145 D N 2.011 122.379 120.400 -0.053 0.000 2.328 145 D HA 0.407 5.047 4.640 -0.000 0.000 0.226 145 D C 1.377 177.645 176.300 -0.054 0.000 1.066 145 D CA 0.888 54.860 54.000 -0.048 0.000 0.861 145 D CB -0.194 40.579 40.800 -0.044 0.000 0.912 145 D HN 0.849 nan 8.370 nan 0.000 0.521 146 A N 1.161 123.941 122.820 -0.066 0.000 2.488 146 A HA 0.431 4.751 4.320 -0.000 0.000 0.249 146 A C 0.807 178.346 177.584 -0.074 0.000 1.083 146 A CA 0.070 52.057 52.037 -0.083 0.000 0.768 146 A CB 0.162 19.102 19.000 -0.101 0.000 1.017 146 A HN 0.169 nan 8.150 nan 0.000 0.496 147 T N -0.799 113.706 114.554 -0.082 0.000 2.864 147 T HA 0.813 5.163 4.350 -0.000 0.000 0.299 147 T C -0.304 174.348 174.700 -0.080 0.000 1.166 147 T CA -0.041 62.021 62.100 -0.063 0.000 1.007 147 T CB 1.574 70.420 68.868 -0.037 0.000 1.219 147 T HN 1.326 nan 8.240 nan 0.000 0.506 148 T N -2.630 111.897 114.554 -0.044 0.000 2.916 148 T HA 0.812 5.162 4.350 -0.000 0.000 0.292 148 T C 0.968 175.689 174.700 0.035 0.000 1.064 148 T CA 0.013 62.105 62.100 -0.013 0.000 1.011 148 T CB 1.269 70.158 68.868 0.034 0.000 1.152 148 T HN 2.090 nan 8.240 nan 0.000 0.510 149 G N 0.533 109.381 108.800 0.080 0.000 2.561 149 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.203 149 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.203 149 G C 0.398 175.339 174.900 0.069 0.000 1.101 149 G CA -0.085 45.059 45.100 0.074 0.000 0.711 149 G HN 1.104 nan 8.290 nan 0.000 0.511 150 T N 2.982 117.567 114.554 0.053 0.000 2.891 150 T HA 0.413 4.763 4.350 -0.000 0.000 0.258 150 T C 0.560 175.301 174.700 0.068 0.000 0.942 150 T CA 1.170 63.300 62.100 0.050 0.000 1.200 150 T CB -0.189 68.700 68.868 0.035 0.000 0.922 150 T HN 0.537 nan 8.240 nan 0.000 0.585 151 D N 1.857 122.300 120.400 0.071 0.000 3.006 151 D HA -0.177 4.463 4.640 -0.000 0.000 0.205 151 D C 1.157 177.523 176.300 0.110 0.000 1.075 151 D CA 1.288 55.337 54.000 0.081 0.000 1.000 151 D CB -1.407 39.440 40.800 0.079 0.000 1.097 151 D HN 0.984 nan 8.370 nan 0.000 0.426 152 G N -0.060 108.817 108.800 0.128 0.000 2.143 152 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.248 152 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.248 152 G C 0.136 175.218 174.900 0.303 0.000 0.991 152 G CA 0.494 45.703 45.100 0.180 0.000 0.689 152 G HN 0.430 nan 8.290 nan 0.000 0.522 153 N N -0.721 118.127 118.700 0.246 0.000 2.485 153 N HA 0.674 5.414 4.740 -0.000 0.000 0.280 153 N C -0.520 175.017 175.510 0.045 0.000 1.205 153 N CA -0.631 52.576 53.050 0.262 0.000 0.959 153 N CB 1.698 40.276 38.487 0.152 0.000 1.206 153 N HN 0.300 nan 8.380 nan 0.000 0.545 154 L N 1.044 122.118 121.223 -0.248 0.000 2.280 154 L HA 0.342 4.682 4.340 -0.000 0.000 0.287 154 L C -0.591 176.138 176.870 -0.235 0.000 1.023 154 L CA -0.265 54.277 54.840 -0.497 0.000 0.819 154 L CB 0.669 42.045 42.059 -1.139 0.000 1.212 154 L HN 0.286 nan 8.230 nan 0.000 0.420 155 E N 6.090 126.199 120.200 -0.152 0.000 2.055 155 E HA 0.185 4.535 4.350 -0.000 0.000 0.274 155 E C 0.755 177.292 176.600 -0.105 0.000 0.949 155 E CA -0.161 56.187 56.400 -0.087 0.000 0.775 155 E CB 1.614 31.288 29.700 -0.044 0.000 1.097 155 E HN 0.774 nan 8.360 nan 0.000 0.404 156 L N 1.449 122.609 121.223 -0.105 0.000 2.056 156 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 156 L C 1.417 178.241 176.870 -0.076 0.000 1.078 156 L CA 1.182 55.956 54.840 -0.110 0.000 0.749 156 L CB -0.245 41.742 42.059 -0.120 0.000 0.901 156 L HN 0.409 nan 8.230 nan 0.000 0.433 157 T N -2.708 111.815 114.554 -0.051 0.000 2.952 157 T HA 0.344 4.694 4.350 -0.000 0.000 0.286 157 T C -0.031 174.653 174.700 -0.028 0.000 1.024 157 T CA -0.892 61.185 62.100 -0.038 0.000 1.029 157 T CB 2.039 70.892 68.868 -0.026 0.000 1.094 157 T HN 0.012 nan 8.240 nan 0.000 0.515 158 R N 0.524 121.008 120.500 -0.025 0.000 2.585 158 R HA 0.411 4.751 4.340 -0.000 0.000 0.275 158 R C -1.255 175.040 176.300 -0.008 0.000 1.018 158 R CA -0.063 56.026 56.100 -0.019 0.000 1.072 158 R CB -0.064 30.224 30.300 -0.020 0.000 0.953 158 R HN 0.552 nan 8.270 nan 0.000 0.419 159 V N 4.455 124.366 119.914 -0.004 0.000 2.569 159 V HA 0.159 4.279 4.120 -0.000 0.000 0.301 159 V C -0.195 175.901 176.094 0.004 0.000 1.044 159 V CA -0.837 61.466 62.300 0.004 0.000 0.874 159 V CB 1.843 33.673 31.823 0.010 0.000 1.002 159 V HN 1.041 nan 8.190 nan 0.000 0.424 160 S N 2.902 118.606 115.700 0.006 0.000 2.576 160 S HA 0.084 4.554 4.470 -0.000 0.000 0.272 160 S C 1.628 176.233 174.600 0.008 0.000 1.352 160 S CA 0.198 58.401 58.200 0.005 0.000 1.021 160 S CB 1.114 64.317 63.200 0.006 0.000 0.887 160 S HN 1.276 nan 8.310 nan 0.000 0.542 161 S N 1.928 117.632 115.700 0.007 0.000 2.387 161 S HA -0.312 4.158 4.470 -0.000 0.000 0.230 161 S C 1.468 176.075 174.600 0.012 0.000 1.035 161 S CA 1.561 59.767 58.200 0.010 0.000 1.014 161 S CB -1.335 61.870 63.200 0.008 0.000 0.836 161 S HN 1.000 nan 8.310 nan 0.000 0.466 162 N N 1.506 120.213 118.700 0.012 0.000 2.459 162 N HA 0.219 4.959 4.740 -0.000 0.000 0.181 162 N C 1.326 176.846 175.510 0.017 0.000 1.046 162 N CA 1.076 54.134 53.050 0.014 0.000 0.904 162 N CB -0.676 37.819 38.487 0.012 0.000 0.964 162 N HN 0.729 nan 8.380 nan 0.000 0.444 163 G N -1.198 107.613 108.800 0.017 0.000 2.184 163 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.206 163 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.206 163 G C -0.129 174.785 174.900 0.023 0.000 0.995 163 G CA 0.105 45.218 45.100 0.022 0.000 0.651 163 G HN 0.812 nan 8.290 nan 0.000 0.511 164 S N 1.284 116.996 115.700 0.020 0.000 2.525 164 S HA 0.751 5.221 4.470 -0.000 0.000 0.278 164 S C -1.872 172.740 174.600 0.020 0.000 1.234 164 S CA -1.283 56.930 58.200 0.022 0.000 1.058 164 S CB 2.594 65.806 63.200 0.020 0.000 0.983 164 S HN 0.310 nan 8.310 nan 0.000 0.495 165 P HA 0.143 nan 4.420 nan 0.000 0.272 165 P C -0.945 176.364 177.300 0.015 0.000 1.223 165 P CA -0.233 62.881 63.100 0.022 0.000 0.784 165 P CB 0.481 32.202 31.700 0.034 0.000 0.923 166 Q N 0.507 120.311 119.800 0.006 0.000 2.257 166 Q HA 0.547 4.887 4.340 -0.000 0.000 0.262 166 Q C 0.548 176.543 176.000 -0.009 0.000 0.997 166 Q CA -0.584 55.216 55.803 -0.004 0.000 0.873 166 Q CB 1.950 30.681 28.738 -0.010 0.000 1.312 166 Q HN 0.558 nan 8.270 nan 0.000 0.450 167 G N -0.261 108.527 108.800 -0.020 0.000 2.502 167 G HA2 0.354 4.313 3.960 -0.000 0.000 0.305 167 G HA3 0.354 4.313 3.960 -0.000 0.000 0.305 167 G C -0.335 174.539 174.900 -0.042 0.000 1.190 167 G CA -0.477 44.602 45.100 -0.035 0.000 0.933 167 G HN 0.624 nan 8.290 nan 0.000 0.503 168 S N -1.618 114.050 115.700 -0.053 0.000 3.631 168 S HA -0.169 4.301 4.470 -0.000 0.000 0.366 168 S C 0.346 174.920 174.600 -0.043 0.000 0.993 168 S CA 0.981 59.150 58.200 -0.052 0.000 1.167 168 S CB -1.534 61.635 63.200 -0.052 0.000 0.909 168 S HN 1.122 nan 8.310 nan 0.000 0.478 169 S N -0.268 115.408 115.700 -0.040 0.000 2.536 169 S HA 0.838 5.308 4.470 -0.000 0.000 0.298 169 S C -0.666 173.906 174.600 -0.047 0.000 1.083 169 S CA -0.270 57.906 58.200 -0.040 0.000 0.995 169 S CB 2.143 65.324 63.200 -0.032 0.000 1.058 169 S HN 0.859 nan 8.310 nan 0.000 0.488 170 V N 3.126 123.008 119.914 -0.054 0.000 2.777 170 V HA 0.891 5.011 4.120 -0.000 0.000 0.306 170 V C -0.180 175.869 176.094 -0.076 0.000 1.112 170 V CA 0.371 62.629 62.300 -0.070 0.000 0.917 170 V CB 1.442 33.218 31.823 -0.078 0.000 1.018 170 V HN 1.146 nan 8.190 nan 0.000 0.426 171 G N 5.443 114.191 108.800 -0.087 0.000 2.690 171 G HA2 0.835 4.794 3.960 -0.000 0.000 0.293 171 G HA3 0.835 4.794 3.960 -0.000 0.000 0.293 171 G C -1.630 173.210 174.900 -0.099 0.000 1.399 171 G CA -0.876 44.171 45.100 -0.088 0.000 0.890 171 G HN 0.784 nan 8.290 nan 0.000 0.485 172 R N -0.896 119.554 120.500 -0.083 0.000 2.739 172 R HA 0.755 5.095 4.340 -0.000 0.000 0.271 172 R C -1.255 175.015 176.300 -0.049 0.000 1.010 172 R CA -0.868 55.204 56.100 -0.048 0.000 0.897 172 R CB 2.640 32.940 30.300 -0.000 0.000 1.236 172 R HN 0.868 nan 8.270 nan 0.000 0.466 173 A N 2.370 125.156 122.820 -0.057 0.000 2.385 173 A HA 0.638 4.958 4.320 -0.000 0.000 0.290 173 A C -1.531 176.053 177.584 0.001 0.000 1.094 173 A CA -0.562 51.440 52.037 -0.059 0.000 0.729 173 A CB 0.803 19.718 19.000 -0.142 0.000 1.194 173 A HN 0.364 nan 8.150 nan 0.000 0.442 174 L N 1.996 123.255 121.223 0.061 0.000 2.346 174 L HA 0.596 4.936 4.340 -0.000 0.000 0.274 174 L C -0.162 176.801 176.870 0.155 0.000 1.007 174 L CA -0.436 54.456 54.840 0.086 0.000 0.818 174 L CB 1.253 43.310 42.059 -0.003 0.000 1.284 174 L HN 0.677 nan 8.230 nan 0.000 0.424 175 F N 0.954 120.915 119.950 0.020 0.000 2.529 175 F HA 0.054 4.581 4.527 0.000 0.000 0.365 175 F C 1.106 176.874 175.800 -0.053 0.000 1.102 175 F CA 0.039 57.951 58.000 -0.147 0.000 1.271 175 F CB 0.469 39.213 39.000 -0.426 0.000 1.120 175 F HN 0.497 nan 8.300 nan 0.000 0.579 176 Y N 4.418 124.200 120.300 -0.864 0.000 2.097 176 Y HA -0.034 4.516 4.550 -0.000 0.000 0.282 176 Y C 1.318 176.947 175.900 -0.451 0.000 1.152 176 Y CA 1.637 59.383 58.100 -0.590 0.000 1.136 176 Y CB -0.595 37.518 38.460 -0.578 0.000 0.975 176 Y HN 0.588 nan 8.280 nan 0.000 0.498 177 A N 1.036 123.588 122.820 -0.448 0.000 2.425 177 A HA 0.339 4.659 4.320 -0.000 0.000 0.249 177 A C -2.437 175.207 177.584 0.101 0.000 1.084 177 A CA -1.286 50.715 52.037 -0.060 0.000 0.781 177 A CB -0.446 18.644 19.000 0.149 0.000 1.019 177 A HN 0.205 nan 8.150 nan 0.000 0.490 178 P HA 0.313 nan 4.420 nan 0.000 0.271 178 P C -0.853 176.713 177.300 0.444 0.000 1.218 178 P CA -0.149 63.078 63.100 0.213 0.000 0.780 178 P CB 0.893 32.663 31.700 0.117 0.000 0.901 179 V N 2.699 122.846 119.914 0.388 0.000 2.459 179 V HA 0.184 4.304 4.120 -0.000 0.000 0.295 179 V C 0.149 176.285 176.094 0.071 0.000 1.029 179 V CA -0.468 62.015 62.300 0.305 0.000 0.874 179 V CB 1.017 32.971 31.823 0.218 0.000 0.985 179 V HN 0.581 nan 8.190 nan 0.000 0.438 180 H N 3.846 122.665 119.070 -0.418 0.000 3.008 180 H HA 0.242 4.798 4.556 -0.000 0.000 0.268 180 H C 0.861 175.935 175.328 -0.424 0.000 1.323 180 H CA -0.523 54.885 56.048 -1.067 0.000 1.401 180 H CB 0.831 29.826 29.762 -1.278 0.000 1.556 180 H HN 0.659 nan 8.280 nan 0.000 0.502 181 I N 6.017 126.511 120.570 -0.127 0.000 2.761 181 I HA -0.046 4.124 4.170 -0.000 0.000 0.261 181 I C -0.123 176.119 176.117 0.209 0.000 1.198 181 I CA 0.540 61.898 61.300 0.097 0.000 1.482 181 I CB 0.020 38.131 38.000 0.185 0.000 1.100 181 I HN 0.567 nan 8.210 nan 0.000 0.445 182 W N -0.560 120.691 121.300 -0.082 0.000 3.057 182 W HA 0.519 5.179 4.660 -0.000 0.000 0.328 182 W C -1.387 175.030 176.519 -0.169 0.000 1.232 182 W CA -0.851 56.441 57.345 -0.088 0.000 1.187 182 W CB 0.433 29.910 29.460 0.028 0.000 1.417 182 W HN -0.128 nan 8.180 nan 0.000 0.569 183 E N 0.659 120.985 120.200 0.211 0.000 2.352 183 E HA 0.281 4.631 4.350 -0.000 0.000 0.280 183 E C 0.808 177.605 176.600 0.329 0.000 0.930 183 E CA 0.137 56.583 56.400 0.077 0.000 0.765 183 E CB 2.423 32.014 29.700 -0.180 0.000 1.219 183 E HN 0.466 nan 8.360 nan 0.000 0.434 184 S N 2.019 117.926 115.700 0.346 0.000 2.368 184 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 184 S C 1.186 175.884 174.600 0.163 0.000 1.044 184 S CA 1.659 60.036 58.200 0.294 0.000 1.062 184 S CB -0.306 63.033 63.200 0.232 0.000 0.931 184 S HN 0.307 nan 8.310 nan 0.000 0.440 185 S N 2.079 117.848 115.700 0.115 0.000 2.699 185 S HA 0.676 5.146 4.470 -0.000 0.000 0.251 185 S C 0.123 174.752 174.600 0.048 0.000 1.179 185 S CA -0.047 58.196 58.200 0.072 0.000 1.200 185 S CB -0.198 63.038 63.200 0.060 0.000 0.848 185 S HN 0.767 nan 8.310 nan 0.000 0.472 186 A N 0.582 123.436 122.820 0.057 0.000 2.292 186 A HA 0.589 4.909 4.320 -0.000 0.000 0.319 186 A C 1.058 178.655 177.584 0.020 0.000 1.206 186 A CA -0.587 51.466 52.037 0.028 0.000 0.835 186 A CB 0.625 19.646 19.000 0.036 0.000 1.164 186 A HN 0.256 nan 8.150 nan 0.000 0.505 187 V N 2.409 122.323 119.914 -0.000 0.000 2.407 187 V HA 0.004 4.124 4.120 -0.000 0.000 0.245 187 V C 0.446 176.527 176.094 -0.021 0.000 1.041 187 V CA 1.356 63.650 62.300 -0.011 0.000 1.040 187 V CB -0.296 31.516 31.823 -0.019 0.000 0.671 187 V HN 0.614 nan 8.190 nan 0.000 0.455 188 V N -0.792 119.107 119.914 -0.025 0.000 2.817 188 V HA 0.823 4.943 4.120 -0.000 0.000 0.303 188 V C -0.747 175.336 176.094 -0.018 0.000 1.151 188 V CA -0.263 62.016 62.300 -0.035 0.000 0.929 188 V CB 1.607 33.395 31.823 -0.058 0.000 1.030 188 V HN 0.262 nan 8.190 nan 0.000 0.427 189 A N 3.208 126.032 122.820 0.007 0.000 2.414 189 A HA 1.057 5.377 4.320 -0.000 0.000 0.306 189 A C -0.386 177.238 177.584 0.067 0.000 1.054 189 A CA -0.108 51.966 52.037 0.061 0.000 0.724 189 A CB 2.094 21.182 19.000 0.147 0.000 1.267 189 A HN 1.623 nan 8.150 nan 0.000 0.418 190 S N 0.166 115.920 115.700 0.089 0.000 2.567 190 S HA 0.857 5.327 4.470 -0.000 0.000 0.270 190 S C -0.876 173.798 174.600 0.122 0.000 1.152 190 S CA -0.623 57.605 58.200 0.048 0.000 0.835 190 S CB 1.035 64.179 63.200 -0.093 0.000 1.115 190 S HN 1.943 nan 8.310 nan 0.000 0.459 191 F N -0.891 119.083 119.950 0.040 0.000 2.643 191 F HA 0.916 5.443 4.527 -0.000 0.000 0.314 191 F C -0.910 174.803 175.800 -0.144 0.000 1.096 191 F CA -0.814 57.099 58.000 -0.146 0.000 0.953 191 F CB 1.485 40.435 39.000 -0.084 0.000 1.345 191 F HN 0.904 nan 8.300 nan 0.000 0.468 192 E N 1.261 121.449 120.200 -0.021 0.000 2.321 192 E HA 0.736 5.086 4.350 -0.000 0.000 0.278 192 E C -2.002 174.577 176.600 -0.035 0.000 0.902 192 E CA -1.081 55.301 56.400 -0.029 0.000 0.758 192 E CB 2.295 31.929 29.700 -0.110 0.000 1.213 192 E HN 1.174 nan 8.360 nan 0.000 0.426 193 A N 2.468 125.334 122.820 0.076 0.000 2.475 193 A HA 0.813 5.133 4.320 -0.000 0.000 0.301 193 A C -1.072 176.583 177.584 0.118 0.000 1.059 193 A CA -0.490 51.602 52.037 0.092 0.000 0.710 193 A CB 2.266 21.168 19.000 -0.164 0.000 1.288 193 A HN 0.455 nan 8.150 nan 0.000 0.408 194 T N 1.488 116.191 114.554 0.249 0.000 2.956 194 T HA 0.713 5.063 4.350 -0.000 0.000 0.312 194 T C -1.247 173.709 174.700 0.427 0.000 1.151 194 T CA -0.226 61.966 62.100 0.154 0.000 1.024 194 T CB 0.992 69.923 68.868 0.104 0.000 1.140 194 T HN 1.269 nan 8.240 nan 0.000 0.473 195 F N -0.792 119.231 119.950 0.122 0.000 2.650 195 F HA 0.747 5.274 4.527 0.000 0.000 0.310 195 F C -0.387 175.497 175.800 0.139 0.000 1.112 195 F CA -1.138 56.993 58.000 0.217 0.000 0.986 195 F CB 0.865 39.983 39.000 0.196 0.000 1.285 195 F HN 0.542 nan 8.300 nan 0.000 0.440 196 T N 0.804 115.529 114.554 0.285 0.000 2.859 196 T HA 0.827 5.177 4.350 -0.000 0.000 0.281 196 T C -0.905 173.946 174.700 0.251 0.000 1.005 196 T CA -0.535 61.599 62.100 0.056 0.000 1.025 196 T CB 1.595 70.467 68.868 0.007 0.000 0.977 196 T HN 0.899 nan 8.240 nan 0.000 0.458 197 F N 0.870 120.927 119.950 0.178 0.000 2.620 197 F HA 0.871 5.398 4.527 0.000 0.000 0.320 197 F C -1.681 174.235 175.800 0.192 0.000 1.069 197 F CA -2.063 56.068 58.000 0.218 0.000 0.953 197 F CB 1.446 40.612 39.000 0.278 0.000 1.322 197 F HN 0.591 nan 8.300 nan 0.000 0.479 198 L N 3.099 124.551 121.223 0.381 0.000 2.415 198 L HA 0.586 4.925 4.340 -0.000 0.000 0.268 198 L C -1.566 175.505 176.870 0.335 0.000 0.984 198 L CA -0.590 54.422 54.840 0.286 0.000 0.853 198 L CB 1.138 43.297 42.059 0.166 0.000 1.215 198 L HN 0.681 nan 8.230 nan 0.000 0.419 199 I N 4.815 125.632 120.570 0.411 0.000 2.312 199 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 199 I C -0.142 176.084 176.117 0.181 0.000 1.008 199 I CA -0.421 61.056 61.300 0.294 0.000 1.226 199 I CB 1.132 39.336 38.000 0.340 0.000 1.371 199 I HN 0.532 nan 8.210 nan 0.000 0.468 200 K N 4.802 125.276 120.400 0.123 0.000 2.413 200 K HA 0.457 4.777 4.320 -0.000 0.000 0.257 200 K C -0.993 175.641 176.600 0.057 0.000 0.946 200 K CA -0.348 55.984 56.287 0.075 0.000 0.823 200 K CB 1.718 34.258 32.500 0.068 0.000 1.109 200 K HN 0.506 nan 8.250 nan 0.000 0.427 201 S N 5.604 121.324 115.700 0.034 0.000 2.669 201 S HA 0.364 4.834 4.470 -0.000 0.000 0.315 201 S C -1.608 173.004 174.600 0.020 0.000 1.106 201 S CA -1.687 56.531 58.200 0.030 0.000 1.107 201 S CB 1.130 64.338 63.200 0.014 0.000 0.990 201 S HN 0.599 nan 8.310 nan 0.000 0.471 202 P HA -0.010 nan 4.420 nan 0.000 0.217 202 P C 0.396 177.717 177.300 0.035 0.000 1.154 202 P CA 0.790 63.907 63.100 0.028 0.000 0.841 202 P CB -0.204 31.515 31.700 0.031 0.000 0.788 203 D N 0.292 120.726 120.400 0.058 0.000 2.181 203 D HA -0.022 4.618 4.640 -0.000 0.000 0.262 203 D C 1.239 177.582 176.300 0.070 0.000 1.222 203 D CA -0.153 53.898 54.000 0.085 0.000 0.993 203 D CB -0.396 40.490 40.800 0.144 0.000 1.160 203 D HN -0.050 nan 8.370 nan 0.000 0.528 204 S N -0.892 114.874 115.700 0.110 0.000 2.563 204 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 204 S C 0.781 175.346 174.600 -0.059 0.000 1.146 204 S CA 1.141 59.358 58.200 0.029 0.000 1.500 204 S CB -0.806 62.419 63.200 0.042 0.000 1.099 204 S HN 0.669 nan 8.310 nan 0.000 0.393 205 H N 2.695 121.559 119.070 -0.343 0.000 2.483 205 H HA 0.435 4.991 4.556 0.000 0.000 0.338 205 H C -2.782 172.487 175.328 -0.099 0.000 1.152 205 H CA -1.972 53.924 56.048 -0.254 0.000 1.264 205 H CB 0.989 30.527 29.762 -0.372 0.000 1.510 205 H HN 0.113 nan 8.280 nan 0.000 0.530 206 P HA 0.445 nan 4.420 nan 0.000 0.281 206 P C -1.671 175.779 177.300 0.250 0.000 1.249 206 P CA -0.354 62.784 63.100 0.064 0.000 0.810 206 P CB 1.612 33.291 31.700 -0.034 0.000 1.008 207 A N 1.282 124.216 122.820 0.192 0.000 2.599 207 A HA 0.369 4.689 4.320 -0.000 0.000 0.294 207 A C -0.360 177.284 177.584 0.101 0.000 1.055 207 A CA -0.391 51.754 52.037 0.179 0.000 0.683 207 A CB 0.646 19.681 19.000 0.059 0.000 1.278 207 A HN 0.449 nan 8.150 nan 0.000 0.412 208 D N -0.089 120.359 120.400 0.080 0.000 2.423 208 D HA 0.409 5.049 4.640 -0.000 0.000 0.208 208 D C 0.788 177.167 176.300 0.132 0.000 1.068 208 D CA 1.650 55.718 54.000 0.114 0.000 0.860 208 D CB 1.268 42.103 40.800 0.058 0.000 0.992 208 D HN 1.383 nan 8.370 nan 0.000 0.504 209 G N 0.479 109.336 108.800 0.094 0.000 2.369 209 G HA2 0.139 4.099 3.960 -0.000 0.000 0.307 209 G HA3 0.139 4.099 3.960 -0.000 0.000 0.307 209 G C -1.616 173.291 174.900 0.012 0.000 1.327 209 G CA -0.895 44.252 45.100 0.079 0.000 0.963 209 G HN 0.022 nan 8.290 nan 0.000 0.590 210 I N 0.230 120.782 120.570 -0.030 0.000 2.785 210 I HA 0.784 4.954 4.170 -0.000 0.000 0.302 210 I C 0.333 176.408 176.117 -0.070 0.000 1.069 210 I CA -0.976 60.277 61.300 -0.079 0.000 1.045 210 I CB 2.211 40.139 38.000 -0.120 0.000 1.236 210 I HN 1.158 nan 8.210 nan 0.000 0.429 211 A N 3.908 126.682 122.820 -0.076 0.000 2.520 211 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 211 A C -1.585 176.012 177.584 0.021 0.000 1.051 211 A CA -0.396 51.645 52.037 0.006 0.000 0.690 211 A CB 1.448 20.454 19.000 0.010 0.000 1.281 211 A HN 0.540 nan 8.150 nan 0.000 0.402 212 F N 3.156 123.104 119.950 -0.005 0.000 2.408 212 F HA 0.772 5.299 4.527 0.000 0.000 0.344 212 F C -0.805 175.076 175.800 0.136 0.000 1.112 212 F CA -1.342 56.634 58.000 -0.041 0.000 1.096 212 F CB 0.708 39.794 39.000 0.144 0.000 1.129 212 F HN 0.589 nan 8.300 nan 0.000 0.486 213 F N 5.051 124.414 119.950 -0.978 0.000 2.626 213 F HA 0.805 5.332 4.527 -0.000 0.000 0.311 213 F C -1.965 173.386 175.800 -0.749 0.000 1.088 213 F CA -1.815 55.767 58.000 -0.698 0.000 0.949 213 F CB 1.039 39.806 39.000 -0.388 0.000 1.322 213 F HN 0.280 nan 8.300 nan 0.000 0.461 214 I N 2.297 122.673 120.570 -0.324 0.000 2.509 214 I HA 0.691 4.861 4.170 -0.000 0.000 0.293 214 I C -0.610 175.514 176.117 0.013 0.000 1.020 214 I CA -0.510 60.631 61.300 -0.265 0.000 1.088 214 I CB 2.227 40.117 38.000 -0.183 0.000 1.267 214 I HN 0.934 nan 8.210 nan 0.000 0.430 215 S N 3.696 119.411 115.700 0.025 0.000 2.688 215 S HA 0.472 4.942 4.470 -0.000 0.000 0.275 215 S C -1.126 173.512 174.600 0.063 0.000 1.175 215 S CA -1.169 57.088 58.200 0.095 0.000 0.818 215 S CB 1.393 64.707 63.200 0.189 0.000 1.157 215 S HN 0.650 nan 8.310 nan 0.000 0.482 216 N N 0.397 119.134 118.700 0.062 0.000 2.479 216 N HA 0.122 4.862 4.740 -0.000 0.000 0.257 216 N C 1.159 176.688 175.510 0.032 0.000 1.232 216 N CA -0.416 52.666 53.050 0.053 0.000 0.920 216 N CB 0.359 38.872 38.487 0.044 0.000 1.105 216 N HN 0.695 nan 8.380 nan 0.000 0.444 217 I N 0.070 120.654 120.570 0.024 0.000 2.185 217 I HA -0.317 3.853 4.170 -0.000 0.000 0.246 217 I C 1.298 177.391 176.117 -0.041 0.000 1.088 217 I CA 1.742 63.034 61.300 -0.013 0.000 1.347 217 I CB -0.394 37.588 38.000 -0.030 0.000 1.041 217 I HN 0.648 nan 8.210 nan 0.000 0.415 218 D N 0.315 120.694 120.400 -0.035 0.000 2.434 218 D HA -0.004 4.636 4.640 -0.000 0.000 0.232 218 D C 0.602 176.882 176.300 -0.034 0.000 1.166 218 D CA -0.018 53.955 54.000 -0.046 0.000 0.830 218 D CB -0.065 40.708 40.800 -0.045 0.000 0.960 218 D HN 0.053 nan 8.370 nan 0.000 0.497 219 S N 0.381 116.071 115.700 -0.017 0.000 2.562 219 S HA 0.348 4.818 4.470 -0.000 0.000 0.281 219 S C 0.099 174.678 174.600 -0.034 0.000 1.333 219 S CA -0.317 57.871 58.200 -0.019 0.000 1.052 219 S CB 0.487 63.699 63.200 0.019 0.000 0.884 219 S HN 0.465 nan 8.310 nan 0.000 0.506 220 S N 3.933 119.595 115.700 -0.065 0.000 2.651 220 S HA 0.565 5.035 4.470 -0.000 0.000 0.279 220 S C -0.540 173.991 174.600 -0.115 0.000 1.148 220 S CA -1.061 57.094 58.200 -0.075 0.000 0.837 220 S CB 0.443 63.606 63.200 -0.061 0.000 1.138 220 S HN 0.694 nan 8.310 nan 0.000 0.478 221 I N 2.086 122.586 120.570 -0.118 0.000 2.668 221 I HA 0.186 4.356 4.170 -0.000 0.000 0.285 221 I C -2.204 173.844 176.117 -0.116 0.000 1.168 221 I CA -1.302 59.912 61.300 -0.143 0.000 1.424 221 I CB -0.137 37.789 38.000 -0.122 0.000 1.377 221 I HN 0.447 nan 8.210 nan 0.000 0.560 222 P HA 0.105 nan 4.420 nan 0.000 0.271 222 P C -0.589 176.670 177.300 -0.068 0.000 1.216 222 P CA -0.213 62.834 63.100 -0.087 0.000 0.771 222 P CB 0.610 32.258 31.700 -0.088 0.000 0.864 223 S N 1.926 117.597 115.700 -0.050 0.000 2.549 223 S HA 0.319 4.789 4.470 -0.000 0.000 0.286 223 S C 1.528 176.106 174.600 -0.036 0.000 1.314 223 S CA 0.935 59.110 58.200 -0.042 0.000 1.062 223 S CB -0.343 62.837 63.200 -0.033 0.000 0.865 223 S HN 0.919 nan 8.310 nan 0.000 0.498 224 G N 2.142 110.920 108.800 -0.037 0.000 2.168 224 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.257 224 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.257 224 G C 0.554 175.436 174.900 -0.031 0.000 0.997 224 G CA 0.438 45.519 45.100 -0.032 0.000 0.708 224 G HN 1.142 nan 8.290 nan 0.000 0.520 225 S N 0.097 115.771 115.700 -0.043 0.000 2.840 225 S HA 0.409 4.879 4.470 -0.000 0.000 0.235 225 S C 1.125 175.696 174.600 -0.049 0.000 0.968 225 S CA 0.781 58.954 58.200 -0.044 0.000 1.026 225 S CB -0.280 62.874 63.200 -0.078 0.000 0.788 225 S HN 1.320 nan 8.310 nan 0.000 0.487 226 T N -1.970 112.558 114.554 -0.043 0.000 2.770 226 T HA 0.666 5.016 4.350 -0.000 0.000 0.281 226 T C 1.279 175.960 174.700 -0.031 0.000 0.981 226 T CA -0.072 62.001 62.100 -0.044 0.000 0.955 226 T CB 0.128 68.968 68.868 -0.047 0.000 1.060 226 T HN 1.168 nan 8.240 nan 0.000 0.531 227 G N 1.761 110.540 108.800 -0.035 0.000 2.574 227 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.286 227 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.286 227 G C 0.844 175.750 174.900 0.010 0.000 1.212 227 G CA 1.046 46.127 45.100 -0.031 0.000 0.979 227 G HN 1.245 nan 8.290 nan 0.000 0.557 228 R N 0.417 120.938 120.500 0.035 0.000 2.211 228 R HA 0.065 4.405 4.340 -0.000 0.000 0.240 228 R C 2.441 178.795 176.300 0.090 0.000 1.144 228 R CA 2.177 58.330 56.100 0.087 0.000 0.992 228 R CB -0.518 29.839 30.300 0.095 0.000 0.869 228 R HN 0.496 nan 8.270 nan 0.000 0.462 229 L N 1.036 122.301 121.223 0.070 0.000 2.554 229 L HA 0.149 4.489 4.340 -0.000 0.000 0.226 229 L C 0.657 177.571 176.870 0.073 0.000 1.137 229 L CA 0.126 55.031 54.840 0.110 0.000 0.863 229 L CB -0.316 41.790 42.059 0.079 0.000 0.985 229 L HN 0.222 nan 8.230 nan 0.000 0.451 230 L N 0.456 121.689 121.223 0.018 0.000 3.976 230 L HA -0.300 4.039 4.340 -0.000 0.000 0.418 230 L C 1.201 177.979 176.870 -0.154 0.000 1.177 230 L CA 0.391 55.205 54.840 -0.044 0.000 0.968 230 L CB -2.474 39.579 42.059 -0.010 0.000 1.933 230 L HN 0.548 nan 8.230 nan 0.000 0.976 231 G N -1.072 107.634 108.800 -0.156 0.000 2.187 231 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.261 231 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.261 231 G C 0.664 175.324 174.900 -0.401 0.000 1.000 231 G CA 0.703 45.664 45.100 -0.232 0.000 0.718 231 G HN 0.479 nan 8.290 nan 0.000 0.519 232 L N -2.561 118.372 121.223 -0.483 0.000 2.624 232 L HA 0.472 4.812 4.340 -0.000 0.000 0.222 232 L C 0.624 176.923 176.870 -0.953 0.000 1.046 232 L CA 0.072 54.379 54.840 -0.887 0.000 0.872 232 L CB 0.226 41.538 42.059 -1.246 0.000 1.190 232 L HN 0.113 nan 8.230 nan 0.000 0.487 233 F N 0.367 120.237 119.950 -0.133 0.000 2.522 233 F HA 0.393 4.920 4.527 -0.000 0.000 0.324 233 F C -1.516 174.241 175.800 -0.072 0.000 1.077 233 F CA -2.263 55.683 58.000 -0.090 0.000 0.944 233 F CB 0.547 39.507 39.000 -0.066 0.000 1.175 233 F HN -0.283 nan 8.300 nan 0.000 0.468 234 P HA -0.051 nan 4.420 nan 0.000 0.222 234 P C -0.584 176.749 177.300 0.054 0.000 1.153 234 P CA 1.273 64.403 63.100 0.050 0.000 0.798 234 P CB 0.290 32.012 31.700 0.036 0.000 0.796 235 D N -2.133 118.314 120.400 0.078 0.000 2.752 235 D HA 0.441 5.081 4.640 -0.000 0.000 0.313 235 D C -0.491 175.822 176.300 0.021 0.000 1.225 235 D CA -0.954 53.069 54.000 0.039 0.000 0.976 235 D CB 0.022 40.832 40.800 0.016 0.000 1.443 235 D HN -0.142 nan 8.370 nan 0.000 0.515 236 A N -0.263 122.551 122.820 -0.010 0.000 2.532 236 A HA 0.251 4.571 4.320 -0.000 0.000 0.273 236 A C 0.045 177.585 177.584 -0.074 0.000 1.342 236 A CA -0.481 51.529 52.037 -0.045 0.000 0.929 236 A CB -1.405 17.581 19.000 -0.022 0.000 1.051 236 A HN 0.456 nan 8.150 nan 0.000 0.521 237 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 53.007 53.050 -0.072 0.000 0.885 237 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667