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 1jui_1_D 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 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.015 19.000 0.026 0.000 0.831 2 D N 0.178 120.584 120.400 0.010 0.000 2.392 2 D HA 0.660 5.299 4.640 -0.000 0.000 0.246 2 D C -0.906 175.416 176.300 0.036 0.000 1.013 2 D CA 0.104 54.109 54.000 0.009 0.000 0.993 2 D CB 1.676 42.455 40.800 -0.034 0.000 1.219 2 D HN 0.368 nan 8.370 nan 0.000 0.538 3 T N 1.315 115.898 114.554 0.047 0.000 2.788 3 T HA 0.439 4.789 4.350 -0.000 0.000 0.296 3 T C -0.047 174.695 174.700 0.070 0.000 1.009 3 T CA -0.545 61.600 62.100 0.076 0.000 0.949 3 T CB 0.410 69.333 68.868 0.093 0.000 0.946 3 T HN 0.119 nan 8.240 nan 0.000 0.453 4 I N 3.594 124.214 120.570 0.084 0.000 2.474 4 I HA 0.554 4.724 4.170 -0.000 0.000 0.294 4 I C -0.379 175.823 176.117 0.142 0.000 1.005 4 I CA -0.983 60.351 61.300 0.057 0.000 1.113 4 I CB 1.987 39.895 38.000 -0.154 0.000 1.289 4 I HN 0.286 nan 8.210 nan 0.000 0.436 5 V N 4.679 124.670 119.914 0.128 0.000 2.577 5 V HA 0.867 4.987 4.120 -0.000 0.000 0.303 5 V C -0.132 176.061 176.094 0.164 0.000 1.042 5 V CA -0.421 61.973 62.300 0.156 0.000 0.872 5 V CB 1.815 33.720 31.823 0.137 0.000 0.998 5 V HN 0.949 nan 8.190 nan 0.000 0.423 6 A N 4.032 126.973 122.820 0.202 0.000 2.587 6 A HA 0.916 5.236 4.320 -0.000 0.000 0.293 6 A C -1.581 176.146 177.584 0.239 0.000 1.087 6 A CA -0.588 51.577 52.037 0.213 0.000 0.692 6 A CB 2.257 21.353 19.000 0.159 0.000 1.291 6 A HN 0.642 nan 8.150 nan 0.000 0.407 7 V N 2.266 122.351 119.914 0.285 0.000 2.350 7 V HA 0.395 4.515 4.120 -0.000 0.000 0.285 7 V C -0.193 176.006 176.094 0.175 0.000 1.014 7 V CA -0.345 62.099 62.300 0.241 0.000 0.831 7 V CB 1.111 33.117 31.823 0.306 0.000 1.000 7 V HN 0.985 nan 8.190 nan 0.000 0.433 8 E N 5.262 125.522 120.200 0.101 0.000 2.231 8 E HA 0.648 4.998 4.350 -0.000 0.000 0.277 8 E C -1.289 175.269 176.600 -0.070 0.000 0.999 8 E CA -0.951 55.471 56.400 0.036 0.000 0.827 8 E CB 1.883 31.615 29.700 0.053 0.000 1.101 8 E HN 0.355 nan 8.360 nan 0.000 0.393 9 L N 3.069 124.216 121.223 -0.126 0.000 2.426 9 L HA 0.217 4.557 4.340 -0.000 0.000 0.255 9 L C -0.569 176.297 176.870 -0.005 0.000 1.080 9 L CA -0.324 54.350 54.840 -0.276 0.000 0.960 9 L CB 0.586 42.328 42.059 -0.528 0.000 1.326 9 L HN 0.619 nan 8.230 nan 0.000 0.441 10 D N 0.524 120.880 120.400 -0.073 0.000 2.339 10 D HA 0.068 4.708 4.640 -0.000 0.000 0.256 10 D C 1.274 177.621 176.300 0.079 0.000 1.214 10 D CA 0.228 54.165 54.000 -0.105 0.000 0.877 10 D CB 1.359 41.825 40.800 -0.556 0.000 1.111 10 D HN 0.572 nan 8.370 nan 0.000 0.478 11 T N 1.274 115.922 114.554 0.157 0.000 3.051 11 T HA -0.012 4.338 4.350 -0.000 0.000 0.255 11 T C 0.633 175.388 174.700 0.092 0.000 1.085 11 T CA 0.187 62.360 62.100 0.121 0.000 1.109 11 T CB -0.025 68.908 68.868 0.109 0.000 0.921 11 T HN 0.347 nan 8.240 nan 0.000 0.488 12 Y N 3.649 123.963 120.300 0.023 0.000 2.341 12 Y HA 0.510 5.060 4.550 -0.000 0.000 0.338 12 Y C -2.905 173.044 175.900 0.081 0.000 0.965 12 Y CA -3.108 55.000 58.100 0.014 0.000 1.108 12 Y CB 2.153 40.629 38.460 0.027 0.000 1.180 12 Y HN -0.065 nan 8.280 nan 0.000 0.458 13 P HA 0.217 nan 4.420 nan 0.000 0.287 13 P C -1.431 175.867 177.300 -0.002 0.000 1.307 13 P CA -0.277 62.771 63.100 -0.088 0.000 0.777 13 P CB 0.684 32.263 31.700 -0.203 0.000 0.883 14 N N 1.505 120.309 118.700 0.173 0.000 3.194 14 N HA 0.079 4.819 4.740 -0.000 0.000 0.271 14 N C 1.225 176.771 175.510 0.060 0.000 1.308 14 N CA -0.277 52.888 53.050 0.192 0.000 1.042 14 N CB 0.110 38.720 38.487 0.205 0.000 1.310 14 N HN 0.329 nan 8.380 nan 0.000 0.502 15 T N -2.880 111.677 114.554 0.004 0.000 3.052 15 T HA -0.213 4.137 4.350 -0.000 0.000 0.270 15 T C 1.203 175.893 174.700 -0.016 0.000 1.147 15 T CA 0.895 62.969 62.100 -0.043 0.000 1.089 15 T CB -0.146 68.683 68.868 -0.065 0.000 0.875 15 T HN 0.453 nan 8.240 nan 0.000 0.541 16 D N 1.999 122.409 120.400 0.017 0.000 2.355 16 D HA -0.037 4.603 4.640 -0.000 0.000 0.218 16 D C 1.557 177.858 176.300 0.002 0.000 1.004 16 D CA 0.347 54.355 54.000 0.014 0.000 0.880 16 D CB -0.217 40.602 40.800 0.032 0.000 0.911 16 D HN 0.772 nan 8.370 nan 0.000 0.528 17 I N -5.871 114.697 120.570 -0.002 0.000 4.310 17 I HA 0.575 4.745 4.170 -0.000 0.000 0.328 17 I C 1.158 177.253 176.117 -0.036 0.000 1.406 17 I CA -0.143 61.147 61.300 -0.016 0.000 1.174 17 I CB 1.309 39.304 38.000 -0.008 0.000 1.279 17 I HN 0.030 nan 8.210 nan 0.000 0.471 18 G N 0.774 109.546 108.800 -0.048 0.000 2.480 18 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.193 18 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.193 18 G C -0.366 174.459 174.900 -0.125 0.000 1.004 18 G CA -0.240 44.815 45.100 -0.076 0.000 0.696 18 G HN 0.355 nan 8.290 nan 0.000 0.478 19 D N 3.409 123.740 120.400 -0.116 0.000 2.525 19 D HA 0.372 5.012 4.640 -0.000 0.000 0.235 19 D C -1.353 174.725 176.300 -0.370 0.000 1.137 19 D CA -0.326 53.532 54.000 -0.237 0.000 0.868 19 D CB 1.300 42.065 40.800 -0.058 0.000 1.180 19 D HN 0.260 nan 8.370 nan 0.000 0.465 20 P HA 0.047 nan 4.420 nan 0.000 0.274 20 P C -0.356 176.494 177.300 -0.749 0.000 1.256 20 P CA -0.457 62.230 63.100 -0.688 0.000 0.795 20 P CB 0.455 31.621 31.700 -0.890 0.000 1.038 21 S N -0.071 115.202 115.700 -0.712 0.000 3.456 21 S HA 0.322 4.792 4.470 -0.000 0.000 0.229 21 S C -0.286 174.135 174.600 -0.299 0.000 1.416 21 S CA -0.336 57.622 58.200 -0.404 0.000 1.197 21 S CB -1.655 61.447 63.200 -0.164 0.000 1.201 21 S HN 0.490 nan 8.310 nan 0.000 0.479 22 Y N -4.982 115.301 120.300 -0.028 0.000 2.765 22 Y HA 0.570 5.120 4.550 -0.000 0.000 0.350 22 Y C -3.665 172.316 175.900 0.135 0.000 1.196 22 Y CA -2.889 55.211 58.100 0.000 0.000 1.119 22 Y CB -0.399 38.062 38.460 0.001 0.000 1.368 22 Y HN -0.073 nan 8.280 nan 0.000 0.463 23 P HA 0.171 nan 4.420 nan 0.000 0.265 23 P C -0.705 176.943 177.300 0.580 0.000 1.193 23 P CA 0.937 64.213 63.100 0.292 0.000 0.765 23 P CB 0.200 31.880 31.700 -0.033 0.000 0.823 24 H N 1.607 120.949 119.070 0.453 0.000 2.990 24 H HA 0.644 5.200 4.556 -0.000 0.000 0.336 24 H C -0.835 174.717 175.328 0.373 0.000 1.306 24 H CA -1.203 55.117 56.048 0.453 0.000 1.118 24 H CB 0.902 30.857 29.762 0.321 0.000 1.856 24 H HN 0.317 nan 8.280 nan 0.000 0.538 25 I N -1.065 119.657 120.570 0.254 0.000 2.646 25 I HA 0.893 5.063 4.170 -0.000 0.000 0.299 25 I C -0.448 175.755 176.117 0.143 0.000 1.036 25 I CA -0.829 60.488 61.300 0.029 0.000 1.074 25 I CB 2.346 40.275 38.000 -0.119 0.000 1.258 25 I HN 0.841 nan 8.210 nan 0.000 0.430 26 G N 5.118 113.982 108.800 0.105 0.000 2.684 26 G HA2 0.642 4.602 3.960 -0.000 0.000 0.290 26 G HA3 0.642 4.602 3.960 -0.000 0.000 0.290 26 G C -1.529 173.425 174.900 0.089 0.000 1.425 26 G CA -0.887 44.289 45.100 0.127 0.000 0.822 26 G HN 0.654 nan 8.290 nan 0.000 0.482 27 I N 1.334 121.934 120.570 0.049 0.000 2.339 27 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 27 I C -1.061 175.043 176.117 -0.021 0.000 0.994 27 I CA -0.745 60.579 61.300 0.041 0.000 1.191 27 I CB 1.811 39.831 38.000 0.034 0.000 1.343 27 I HN 0.200 nan 8.210 nan 0.000 0.458 28 D N 7.552 127.990 120.400 0.063 0.000 2.256 28 D HA 0.452 5.092 4.640 -0.000 0.000 0.240 28 D C -0.354 176.005 176.300 0.100 0.000 1.062 28 D CA -0.174 53.863 54.000 0.061 0.000 0.832 28 D CB 2.328 43.245 40.800 0.195 0.000 1.135 28 D HN 0.165 nan 8.370 nan 0.000 0.484 29 I N 2.414 123.002 120.570 0.030 0.000 2.464 29 I HA 0.154 4.324 4.170 -0.000 0.000 0.277 29 I C 0.773 176.941 176.117 0.085 0.000 1.040 29 I CA -0.485 60.865 61.300 0.083 0.000 1.153 29 I CB 0.691 38.732 38.000 0.069 0.000 1.274 29 I HN 0.486 nan 8.210 nan 0.000 0.469 30 K N 1.332 121.847 120.400 0.191 0.000 3.529 30 K HA -0.193 4.127 4.320 -0.000 0.000 0.313 30 K C 0.409 177.053 176.600 0.073 0.000 1.316 30 K CA 1.344 57.755 56.287 0.207 0.000 0.988 30 K CB -0.795 31.771 32.500 0.110 0.000 1.252 30 K HN 0.606 nan 8.250 nan 0.000 0.438 31 S N -0.647 114.910 115.700 -0.238 0.000 2.541 31 S HA 0.383 4.853 4.470 -0.000 0.000 0.271 31 S C 0.274 174.171 174.600 -1.172 0.000 1.133 31 S CA -0.357 57.411 58.200 -0.720 0.000 0.876 31 S CB 2.368 65.368 63.200 -0.333 0.000 1.105 31 S HN 0.089 nan 8.310 nan 0.000 0.470 32 V N 3.764 122.830 119.914 -1.413 0.000 2.970 32 V HA 0.188 4.308 4.120 -0.000 0.000 0.260 32 V C 0.924 176.826 176.094 -0.319 0.000 1.100 32 V CA 1.288 63.096 62.300 -0.819 0.000 1.122 32 V CB -0.597 30.982 31.823 -0.407 0.000 0.721 32 V HN 0.728 nan 8.190 nan 0.000 0.483 33 R N 1.572 121.896 120.500 -0.294 0.000 2.429 33 R HA 0.246 4.586 4.340 -0.000 0.000 0.302 33 R C 0.520 176.737 176.300 -0.139 0.000 1.268 33 R CA -0.059 55.945 56.100 -0.159 0.000 1.090 33 R CB 0.265 30.482 30.300 -0.138 0.000 1.102 33 R HN 0.377 nan 8.270 nan 0.000 0.522 34 S N 2.740 118.389 115.700 -0.085 0.000 2.599 34 S HA -0.067 4.403 4.470 -0.000 0.000 0.303 34 S C 1.173 175.697 174.600 -0.127 0.000 1.267 34 S CA -0.022 58.133 58.200 -0.075 0.000 1.055 34 S CB 0.578 63.785 63.200 0.011 0.000 0.790 34 S HN 0.463 nan 8.310 nan 0.000 0.500 35 K N 1.450 121.710 120.400 -0.234 0.000 2.296 35 K HA 0.146 4.466 4.320 -0.000 0.000 0.200 35 K C 0.507 176.970 176.600 -0.228 0.000 1.048 35 K CA 0.883 56.969 56.287 -0.336 0.000 0.966 35 K CB 0.010 31.998 32.500 -0.855 0.000 0.754 35 K HN 0.551 nan 8.250 nan 0.000 0.466 36 K N 0.102 120.407 120.400 -0.159 0.000 2.572 36 K HA 0.139 4.459 4.320 -0.000 0.000 0.263 36 K C -1.143 175.480 176.600 0.037 0.000 0.932 36 K CA -0.270 56.008 56.287 -0.015 0.000 0.838 36 K CB 1.714 34.252 32.500 0.063 0.000 1.366 36 K HN 0.041 nan 8.250 nan 0.000 0.425 37 T N -0.906 113.695 114.554 0.079 0.000 2.742 37 T HA 0.940 5.290 4.350 -0.000 0.000 0.282 37 T C -1.182 173.618 174.700 0.166 0.000 1.025 37 T CA -0.835 61.350 62.100 0.142 0.000 1.020 37 T CB 1.867 70.819 68.868 0.140 0.000 1.317 37 T HN 0.653 nan 8.240 nan 0.000 0.538 38 A N 1.309 124.271 122.820 0.237 0.000 2.532 38 A HA 0.642 4.962 4.320 -0.000 0.000 0.296 38 A C -0.641 177.133 177.584 0.317 0.000 1.058 38 A CA -1.136 51.034 52.037 0.221 0.000 0.729 38 A CB 1.027 20.122 19.000 0.158 0.000 1.285 38 A HN 1.191 nan 8.150 nan 0.000 0.396 39 K N 1.083 121.626 120.400 0.237 0.000 2.401 39 K HA 0.303 4.623 4.320 -0.000 0.000 0.278 39 K C -0.693 176.064 176.600 0.263 0.000 1.018 39 K CA 0.077 56.466 56.287 0.170 0.000 0.981 39 K CB 0.780 33.010 32.500 -0.449 0.000 0.933 39 K HN 0.649 nan 8.250 nan 0.000 0.477 40 W N 4.058 125.436 121.300 0.129 0.000 2.532 40 W HA 0.307 4.967 4.660 -0.000 0.000 0.321 40 W C -1.043 175.543 176.519 0.113 0.000 1.037 40 W CA -1.373 56.046 57.345 0.123 0.000 1.220 40 W CB 0.958 30.503 29.460 0.142 0.000 1.361 40 W HN 0.593 nan 8.180 nan 0.000 0.468 41 N N 7.105 125.818 118.700 0.023 0.000 3.050 41 N HA -0.006 4.734 4.740 -0.000 0.000 0.289 41 N C 0.421 175.675 175.510 -0.426 0.000 1.209 41 N CA 0.061 53.011 53.050 -0.166 0.000 1.154 41 N CB 0.102 38.578 38.487 -0.017 0.000 1.444 41 N HN 0.396 nan 8.380 nan 0.000 0.529 42 M N 1.276 120.328 119.600 -0.914 0.000 2.248 42 M HA -0.087 4.393 4.480 -0.000 0.000 0.343 42 M C -0.180 175.813 176.300 -0.512 0.000 1.243 42 M CA 1.056 55.741 55.300 -1.026 0.000 1.025 42 M CB 0.045 31.990 32.600 -1.092 0.000 1.759 42 M HN 0.329 nan 8.290 nan 0.000 0.452 43 Q N 3.995 123.483 119.800 -0.519 0.000 2.558 43 Q HA 0.228 4.568 4.340 -0.000 0.000 0.252 43 Q C -0.715 175.114 176.000 -0.285 0.000 1.015 43 Q CA -0.476 55.009 55.803 -0.531 0.000 0.720 43 Q CB 0.596 28.787 28.738 -0.912 0.000 1.215 43 Q HN 0.689 nan 8.270 nan 0.000 0.500 44 N N 0.732 119.342 118.700 -0.151 0.000 2.359 44 N HA 0.066 4.806 4.740 -0.000 0.000 0.261 44 N C 1.070 176.568 175.510 -0.021 0.000 1.267 44 N CA 1.911 54.937 53.050 -0.040 0.000 0.864 44 N CB 0.313 38.779 38.487 -0.036 0.000 1.063 44 N HN 0.761 nan 8.380 nan 0.000 0.474 45 G N 1.860 110.687 108.800 0.044 0.000 2.213 45 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.236 45 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.236 45 G C -0.389 174.545 174.900 0.057 0.000 0.991 45 G CA 0.033 45.161 45.100 0.046 0.000 0.629 45 G HN 0.592 nan 8.290 nan 0.000 0.517 46 K N 0.755 121.191 120.400 0.059 0.000 2.138 46 K HA 0.663 4.983 4.320 -0.000 0.000 0.263 46 K C 0.323 177.057 176.600 0.223 0.000 0.965 46 K CA -0.775 55.570 56.287 0.097 0.000 0.868 46 K CB 2.205 34.694 32.500 -0.018 0.000 1.083 46 K HN 0.137 nan 8.250 nan 0.000 0.443 47 V N 2.157 122.150 119.914 0.133 0.000 2.508 47 V HA 0.305 4.425 4.120 -0.000 0.000 0.281 47 V C 0.970 176.985 176.094 -0.131 0.000 1.041 47 V CA -0.100 62.202 62.300 0.003 0.000 1.016 47 V CB 0.775 32.598 31.823 -0.001 0.000 0.984 47 V HN 0.875 nan 8.190 nan 0.000 0.478 48 G N 3.478 111.845 108.800 -0.722 0.000 2.735 48 G HA2 0.725 4.685 3.960 -0.000 0.000 0.301 48 G HA3 0.725 4.685 3.960 -0.000 0.000 0.301 48 G C -0.787 173.436 174.900 -1.129 0.000 1.279 48 G CA -0.506 43.874 45.100 -1.200 0.000 1.019 48 G HN 0.572 nan 8.290 nan 0.000 0.497 49 T N -0.276 113.857 114.554 -0.702 0.000 2.916 49 T HA 0.666 5.016 4.350 -0.000 0.000 0.298 49 T C -0.457 174.112 174.700 -0.217 0.000 1.031 49 T CA -0.106 61.784 62.100 -0.351 0.000 0.993 49 T CB 1.677 70.426 68.868 -0.198 0.000 1.045 49 T HN 0.973 nan 8.240 nan 0.000 0.454 50 A N 2.493 125.092 122.820 -0.369 0.000 2.342 50 A HA 0.748 5.068 4.320 -0.000 0.000 0.323 50 A C -1.086 176.281 177.584 -0.361 0.000 1.125 50 A CA -0.582 51.152 52.037 -0.504 0.000 0.785 50 A CB 0.950 19.232 19.000 -1.196 0.000 1.221 50 A HN 0.851 nan 8.150 nan 0.000 0.463 51 H N 2.350 121.272 119.070 -0.246 0.000 2.823 51 H HA 0.581 5.137 4.556 -0.000 0.000 0.332 51 H C -1.903 173.365 175.328 -0.099 0.000 0.980 51 H CA -0.411 55.552 56.048 -0.142 0.000 1.286 51 H CB 1.120 30.817 29.762 -0.108 0.000 1.541 51 H HN 0.501 nan 8.280 nan 0.000 0.521 52 I N 6.619 127.161 120.570 -0.047 0.000 2.474 52 I HA 0.362 4.532 4.170 -0.000 0.000 0.294 52 I C 0.138 176.280 176.117 0.041 0.000 1.005 52 I CA -0.558 60.767 61.300 0.040 0.000 1.113 52 I CB 1.743 39.742 38.000 -0.001 0.000 1.289 52 I HN 0.447 nan 8.210 nan 0.000 0.436 53 I N 2.572 123.161 120.570 0.032 0.000 2.969 53 I HA 0.708 4.878 4.170 -0.000 0.000 0.307 53 I C -1.807 174.188 176.117 -0.204 0.000 1.149 53 I CA -1.047 60.189 61.300 -0.107 0.000 1.008 53 I CB 2.609 40.592 38.000 -0.027 0.000 1.232 53 I HN 0.608 nan 8.210 nan 0.000 0.435 54 Y N 3.590 123.529 120.300 -0.601 0.000 2.474 54 Y HA 0.514 5.064 4.550 -0.000 0.000 0.326 54 Y C -2.003 173.653 175.900 -0.407 0.000 1.160 54 Y CA -0.672 57.097 58.100 -0.552 0.000 1.056 54 Y CB 1.795 39.730 38.460 -0.874 0.000 1.330 54 Y HN 0.943 nan 8.280 nan 0.000 0.447 55 N N 0.719 118.836 118.700 -0.973 0.000 2.264 55 N HA 0.336 5.076 4.740 -0.000 0.000 0.288 55 N C -0.509 174.525 175.510 -0.793 0.000 1.094 55 N CA -0.244 52.428 53.050 -0.629 0.000 0.817 55 N CB 1.948 40.227 38.487 -0.346 0.000 1.604 55 N HN 0.445 nan 8.380 nan 0.000 0.473 56 S N 0.114 115.586 115.700 -0.380 0.000 2.555 56 S HA -0.042 4.428 4.470 -0.000 0.000 0.230 56 S C 1.165 175.663 174.600 -0.171 0.000 0.978 56 S CA 0.443 58.521 58.200 -0.203 0.000 0.934 56 S CB -0.450 62.752 63.200 0.003 0.000 0.766 56 S HN 0.381 nan 8.310 nan 0.000 0.533 57 V N 2.308 122.107 119.914 -0.192 0.000 2.346 57 V HA -0.066 4.054 4.120 -0.000 0.000 0.244 57 V C 2.155 178.161 176.094 -0.146 0.000 1.037 57 V CA 1.840 64.058 62.300 -0.137 0.000 1.029 57 V CB -0.493 31.257 31.823 -0.121 0.000 0.663 57 V HN 0.464 nan 8.190 nan 0.000 0.454 58 D N -0.462 119.819 120.400 -0.197 0.000 2.305 58 D HA 0.027 4.667 4.640 -0.000 0.000 0.206 58 D C 0.696 176.890 176.300 -0.177 0.000 0.974 58 D CA 0.179 54.077 54.000 -0.170 0.000 0.871 58 D CB -0.038 40.660 40.800 -0.170 0.000 0.947 58 D HN 0.414 nan 8.370 nan 0.000 0.516 59 K N 0.460 120.693 120.400 -0.278 0.000 3.244 59 K HA -0.238 4.082 4.320 -0.000 0.000 0.270 59 K C -0.027 176.549 176.600 -0.039 0.000 1.016 59 K CA 0.233 56.423 56.287 -0.160 0.000 0.754 59 K CB -1.214 31.268 32.500 -0.030 0.000 1.326 59 K HN 0.067 nan 8.250 nan 0.000 0.465 60 R N 1.394 121.802 120.500 -0.154 0.000 2.483 60 R HA 0.400 4.740 4.340 -0.000 0.000 0.303 60 R C -1.543 174.842 176.300 0.141 0.000 0.987 60 R CA -0.850 55.248 56.100 -0.004 0.000 0.881 60 R CB 1.004 31.259 30.300 -0.075 0.000 1.177 60 R HN 0.182 nan 8.270 nan 0.000 0.451 61 L N 3.324 124.727 121.223 0.300 0.000 2.264 61 L HA 0.614 4.954 4.340 -0.000 0.000 0.289 61 L C -1.140 175.850 176.870 0.200 0.000 1.044 61 L CA 0.442 55.477 54.840 0.325 0.000 0.807 61 L CB 1.620 43.892 42.059 0.356 0.000 1.192 61 L HN 0.748 nan 8.230 nan 0.000 0.425 62 S N 3.332 119.113 115.700 0.134 0.000 2.568 62 S HA 0.977 5.447 4.470 -0.000 0.000 0.293 62 S C -0.916 173.740 174.600 0.093 0.000 1.089 62 S CA -0.436 57.821 58.200 0.095 0.000 0.945 62 S CB 1.885 65.109 63.200 0.041 0.000 1.077 62 S HN 0.909 nan 8.310 nan 0.000 0.485 63 A N 1.404 124.268 122.820 0.073 0.000 2.486 63 A HA 0.830 5.150 4.320 -0.000 0.000 0.300 63 A C -1.442 176.147 177.584 0.008 0.000 1.048 63 A CA -0.679 51.389 52.037 0.052 0.000 0.696 63 A CB 1.267 20.300 19.000 0.056 0.000 1.278 63 A HN 0.648 nan 8.150 nan 0.000 0.405 64 V N 1.092 120.999 119.914 -0.012 0.000 2.638 64 V HA 0.698 4.818 4.120 -0.000 0.000 0.306 64 V C -0.691 175.349 176.094 -0.090 0.000 1.052 64 V CA -0.650 61.624 62.300 -0.043 0.000 0.885 64 V CB 1.601 33.392 31.823 -0.053 0.000 0.999 64 V HN 0.749 nan 8.190 nan 0.000 0.424 65 V N 3.370 123.212 119.914 -0.119 0.000 2.577 65 V HA 0.848 4.968 4.120 -0.000 0.000 0.303 65 V C -0.163 175.882 176.094 -0.082 0.000 1.042 65 V CA -0.175 62.014 62.300 -0.184 0.000 0.872 65 V CB 1.885 33.442 31.823 -0.443 0.000 0.998 65 V HN 1.121 nan 8.190 nan 0.000 0.423 66 S N 3.940 119.569 115.700 -0.119 0.000 2.638 66 S HA 0.850 5.320 4.470 -0.000 0.000 0.274 66 S C -1.705 172.760 174.600 -0.224 0.000 1.157 66 S CA -0.768 57.405 58.200 -0.045 0.000 0.826 66 S CB 2.007 65.210 63.200 0.005 0.000 1.139 66 S HN 0.397 nan 8.310 nan 0.000 0.474 67 Y N 0.153 120.506 120.300 0.089 0.000 2.524 67 Y HA 0.604 5.154 4.550 -0.000 0.000 0.344 67 Y C -2.532 173.380 175.900 0.020 0.000 1.012 67 Y CA -2.175 55.950 58.100 0.042 0.000 1.068 67 Y CB 1.381 39.884 38.460 0.071 0.000 1.249 67 Y HN 0.488 nan 8.280 nan 0.000 0.468 68 P HA -0.029 nan 4.420 nan 0.000 0.262 68 P C -0.800 176.552 177.300 0.087 0.000 1.182 68 P CA 0.684 63.836 63.100 0.086 0.000 0.761 68 P CB 0.113 31.852 31.700 0.066 0.000 0.795 69 N N 0.228 118.964 118.700 0.060 0.000 2.714 69 N HA -0.085 4.655 4.740 -0.000 0.000 0.253 69 N C -0.431 175.115 175.510 0.060 0.000 1.024 69 N CA 0.362 53.441 53.050 0.048 0.000 0.726 69 N CB -0.970 37.538 38.487 0.035 0.000 0.908 69 N HN 0.570 nan 8.380 nan 0.000 0.542 70 A N -0.152 122.717 122.820 0.082 0.000 2.581 70 A HA 0.607 4.927 4.320 -0.000 0.000 0.290 70 A C -1.256 176.387 177.584 0.099 0.000 1.119 70 A CA -0.775 51.320 52.037 0.097 0.000 0.670 70 A CB 1.170 20.262 19.000 0.153 0.000 1.280 70 A HN 0.130 nan 8.150 nan 0.000 0.425 71 D N 0.452 120.912 120.400 0.100 0.000 2.377 71 D HA 0.577 5.217 4.640 -0.000 0.000 0.245 71 D C 0.125 176.503 176.300 0.130 0.000 1.196 71 D CA 0.706 54.761 54.000 0.091 0.000 0.962 71 D CB 0.888 41.732 40.800 0.073 0.000 1.127 71 D HN 0.444 nan 8.370 nan 0.000 0.471 72 S N -0.283 115.476 115.700 0.099 0.000 2.568 72 S HA 0.771 5.241 4.470 -0.000 0.000 0.302 72 S C -0.690 173.975 174.600 0.107 0.000 1.082 72 S CA -0.942 57.318 58.200 0.101 0.000 1.009 72 S CB 1.868 65.092 63.200 0.041 0.000 1.069 72 S HN 0.512 nan 8.310 nan 0.000 0.500 73 A N 1.624 124.514 122.820 0.116 0.000 2.312 73 A HA 0.786 5.106 4.320 -0.000 0.000 0.326 73 A C -0.229 177.379 177.584 0.040 0.000 1.172 73 A CA -0.522 51.581 52.037 0.110 0.000 0.821 73 A CB 0.549 19.649 19.000 0.167 0.000 1.166 73 A HN 0.651 nan 8.150 nan 0.000 0.493 74 T N 0.964 115.548 114.554 0.049 0.000 2.916 74 T HA 0.579 4.929 4.350 -0.000 0.000 0.298 74 T C -1.322 173.410 174.700 0.054 0.000 1.031 74 T CA -0.422 61.698 62.100 0.033 0.000 0.993 74 T CB 1.531 70.413 68.868 0.024 0.000 1.045 74 T HN 1.102 nan 8.240 nan 0.000 0.454 75 V N 2.139 122.087 119.914 0.058 0.000 2.808 75 V HA 0.819 4.939 4.120 -0.000 0.000 0.308 75 V C -1.233 174.921 176.094 0.100 0.000 1.099 75 V CA -0.192 62.158 62.300 0.085 0.000 0.920 75 V CB 2.321 34.200 31.823 0.093 0.000 1.014 75 V HN 0.970 nan 8.190 nan 0.000 0.425 76 S N 4.700 120.474 115.700 0.124 0.000 2.627 76 S HA 0.866 5.336 4.470 -0.000 0.000 0.283 76 S C -1.920 172.829 174.600 0.248 0.000 1.127 76 S CA -0.504 57.785 58.200 0.149 0.000 0.863 76 S CB 2.021 65.276 63.200 0.091 0.000 1.121 76 S HN 0.920 nan 8.310 nan 0.000 0.479 77 Y N 1.001 121.346 120.300 0.074 0.000 2.376 77 Y HA 0.243 4.793 4.550 -0.000 0.000 0.321 77 Y C -1.840 174.111 175.900 0.085 0.000 1.189 77 Y CA -0.767 57.378 58.100 0.074 0.000 1.069 77 Y CB 1.088 39.599 38.460 0.085 0.000 1.292 77 Y HN 0.600 nan 8.280 nan 0.000 0.430 78 D N 5.265 125.390 120.400 -0.459 0.000 2.343 78 D HA 0.373 5.013 4.640 -0.000 0.000 0.255 78 D C -0.975 175.088 176.300 -0.396 0.000 1.187 78 D CA 0.557 54.364 54.000 -0.322 0.000 0.875 78 D CB 1.935 42.575 40.800 -0.266 0.000 1.136 78 D HN 0.340 nan 8.370 nan 0.000 0.469 79 V N 2.493 122.374 119.914 -0.054 0.000 2.789 79 V HA 0.095 4.215 4.120 -0.000 0.000 0.300 79 V C -1.597 174.578 176.094 0.136 0.000 1.184 79 V CA -0.877 61.453 62.300 0.049 0.000 0.930 79 V CB 2.501 34.452 31.823 0.213 0.000 1.041 79 V HN 0.324 nan 8.190 nan 0.000 0.430 80 D N 5.186 125.621 120.400 0.059 0.000 2.393 80 D HA 0.322 4.962 4.640 -0.000 0.000 0.232 80 D C 1.267 177.556 176.300 -0.018 0.000 1.192 80 D CA -0.102 53.922 54.000 0.041 0.000 0.882 80 D CB 0.949 41.730 40.800 -0.031 0.000 1.038 80 D HN 0.564 nan 8.370 nan 0.000 0.499 81 L N 2.359 123.579 121.223 -0.005 0.000 2.450 81 L HA -0.117 4.223 4.340 -0.000 0.000 0.224 81 L C 1.039 177.718 176.870 -0.318 0.000 1.149 81 L CA 0.778 55.548 54.840 -0.116 0.000 0.816 81 L CB -0.238 41.712 42.059 -0.182 0.000 0.932 81 L HN 0.391 nan 8.230 nan 0.000 0.449 82 D N 0.008 120.087 120.400 -0.535 0.000 2.144 82 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 82 D C 1.662 177.573 176.300 -0.649 0.000 0.978 82 D CA 0.910 54.216 54.000 -1.157 0.000 0.833 82 D CB -0.132 40.094 40.800 -0.957 0.000 0.961 82 D HN 0.275 nan 8.370 nan 0.000 0.470 83 N N -0.046 118.471 118.700 -0.304 0.000 2.461 83 N HA -0.004 4.736 4.740 -0.000 0.000 0.188 83 N C 1.034 176.518 175.510 -0.042 0.000 1.134 83 N CA 0.229 53.198 53.050 -0.134 0.000 0.878 83 N CB 0.903 39.343 38.487 -0.078 0.000 0.972 83 N HN 0.174 nan 8.380 nan 0.000 0.456 84 V N -0.247 119.646 119.914 -0.035 0.000 3.151 84 V HA 0.249 4.368 4.120 -0.000 0.000 0.241 84 V C 0.787 176.945 176.094 0.107 0.000 1.173 84 V CA 0.464 62.791 62.300 0.046 0.000 1.154 84 V CB 0.492 32.349 31.823 0.057 0.000 0.898 84 V HN 0.010 nan 8.190 nan 0.000 0.473 85 L N 1.662 122.979 121.223 0.156 0.000 2.319 85 L HA 0.537 4.877 4.340 -0.000 0.000 0.267 85 L C -2.495 174.694 176.870 0.531 0.000 1.011 85 L CA -1.949 53.062 54.840 0.285 0.000 0.818 85 L CB 2.002 44.230 42.059 0.283 0.000 1.316 85 L HN 0.010 nan 8.230 nan 0.000 0.432 86 P HA 0.065 nan 4.420 nan 0.000 0.274 86 P C -0.305 177.087 177.300 0.154 0.000 1.246 86 P CA -0.407 62.889 63.100 0.327 0.000 0.795 86 P CB 0.650 32.461 31.700 0.185 0.000 1.006 87 E N -0.149 119.833 120.200 -0.363 0.000 2.274 87 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 87 E C -0.431 175.837 176.600 -0.553 0.000 0.996 87 E CA 0.578 56.343 56.400 -1.058 0.000 0.840 87 E CB -0.193 28.697 29.700 -1.351 0.000 0.772 87 E HN 0.375 nan 8.360 nan 0.000 0.491 88 W N 1.476 122.666 121.300 -0.183 0.000 2.417 88 W HA 0.426 5.086 4.660 -0.000 0.000 0.315 88 W C -0.295 176.199 176.519 -0.042 0.000 1.045 88 W CA -0.736 56.546 57.345 -0.106 0.000 1.221 88 W CB 1.782 31.150 29.460 -0.153 0.000 1.309 88 W HN -0.071 nan 8.180 nan 0.000 0.453 89 V N 0.791 120.800 119.914 0.158 0.000 3.105 89 V HA 0.716 4.836 4.120 -0.000 0.000 0.311 89 V C -1.013 175.122 176.094 0.068 0.000 1.287 89 V CA -1.775 60.582 62.300 0.094 0.000 1.066 89 V CB 2.168 34.017 31.823 0.043 0.000 1.105 89 V HN 0.492 nan 8.190 nan 0.000 0.462 90 R N -0.291 120.204 120.500 -0.009 0.000 2.750 90 R HA 0.849 5.189 4.340 -0.000 0.000 0.281 90 R C -1.220 174.951 176.300 -0.214 0.000 0.972 90 R CA -0.453 55.612 56.100 -0.058 0.000 0.912 90 R CB 2.284 32.553 30.300 -0.053 0.000 1.187 90 R HN 1.079 nan 8.270 nan 0.000 0.464 91 V N -0.374 119.388 119.914 -0.253 0.000 2.715 91 V HA 1.035 5.155 4.120 -0.000 0.000 0.310 91 V C -0.073 175.785 176.094 -0.394 0.000 1.054 91 V CA -0.339 61.684 62.300 -0.462 0.000 0.928 91 V CB 1.574 33.116 31.823 -0.468 0.000 1.007 91 V HN 0.898 nan 8.190 nan 0.000 0.437 92 G N 2.137 110.376 108.800 -0.935 0.000 2.548 92 G HA2 0.625 4.585 3.960 -0.000 0.000 0.301 92 G HA3 0.625 4.585 3.960 -0.000 0.000 0.301 92 G C -1.956 172.394 174.900 -0.917 0.000 1.349 92 G CA -1.003 43.631 45.100 -0.777 0.000 0.792 92 G HN 0.859 nan 8.290 nan 0.000 0.481 93 L N 0.378 121.252 121.223 -0.581 0.000 2.362 93 L HA 0.800 5.140 4.340 -0.000 0.000 0.271 93 L C 0.005 176.847 176.870 -0.048 0.000 1.002 93 L CA -0.860 53.720 54.840 -0.433 0.000 0.818 93 L CB 2.197 43.790 42.059 -0.776 0.000 1.298 93 L HN 0.571 nan 8.230 nan 0.000 0.420 94 S N 1.169 116.842 115.700 -0.046 0.000 2.569 94 S HA 0.960 5.430 4.470 -0.000 0.000 0.280 94 S C -1.331 173.190 174.600 -0.132 0.000 1.111 94 S CA -0.164 57.976 58.200 -0.100 0.000 0.887 94 S CB 2.042 65.091 63.200 -0.251 0.000 1.095 94 S HN 0.820 nan 8.310 nan 0.000 0.476 95 A N 1.590 124.338 122.820 -0.121 0.000 2.601 95 A HA 0.906 5.226 4.320 -0.000 0.000 0.291 95 A C -0.750 176.790 177.584 -0.073 0.000 1.075 95 A CA -0.208 51.777 52.037 -0.086 0.000 0.671 95 A CB 1.086 20.043 19.000 -0.073 0.000 1.277 95 A HN 1.783 nan 8.150 nan 0.000 0.417 96 S N -0.884 114.790 115.700 -0.044 0.000 2.643 96 S HA 0.933 5.403 4.470 -0.000 0.000 0.270 96 S C -0.536 174.055 174.600 -0.016 0.000 1.166 96 S CA 0.145 58.322 58.200 -0.038 0.000 0.815 96 S CB 1.364 64.535 63.200 -0.047 0.000 1.139 96 S HN 2.352 nan 8.310 nan 0.000 0.472 97 T N -2.507 112.034 114.554 -0.022 0.000 2.816 97 T HA 0.904 5.254 4.350 -0.000 0.000 0.299 97 T C 0.299 174.974 174.700 -0.043 0.000 1.230 97 T CA -0.217 61.875 62.100 -0.014 0.000 1.007 97 T CB 1.140 70.007 68.868 -0.001 0.000 1.289 97 T HN 1.498 nan 8.240 nan 0.000 0.508 98 G N -0.148 108.613 108.800 -0.064 0.000 3.341 98 G HA2 0.441 4.401 3.960 -0.000 0.000 0.186 98 G HA3 0.441 4.401 3.960 -0.000 0.000 0.186 98 G C 0.420 175.228 174.900 -0.154 0.000 1.430 98 G CA 0.080 45.115 45.100 -0.107 0.000 0.961 98 G HN 0.781 nan 8.290 nan 0.000 0.767 99 L N -0.206 120.858 121.223 -0.265 0.000 2.056 99 L HA 0.368 4.708 4.340 -0.000 0.000 0.207 99 L C 0.353 176.933 176.870 -0.483 0.000 1.078 99 L CA 0.860 55.446 54.840 -0.422 0.000 0.749 99 L CB -0.688 41.002 42.059 -0.615 0.000 0.901 99 L HN 0.297 nan 8.230 nan 0.000 0.433 100 Y N 0.843 121.101 120.300 -0.071 0.000 2.453 100 Y HA 0.554 5.104 4.550 -0.000 0.000 0.326 100 Y C 0.366 176.260 175.900 -0.009 0.000 1.186 100 Y CA -1.231 56.867 58.100 -0.003 0.000 1.200 100 Y CB 0.855 39.341 38.460 0.044 0.000 1.247 100 Y HN -0.004 nan 8.280 nan 0.000 0.482 101 K N 0.617 121.135 120.400 0.196 0.000 2.466 101 K HA 0.729 5.049 4.320 -0.000 0.000 0.260 101 K C -1.506 175.159 176.600 0.108 0.000 1.011 101 K CA -0.864 55.489 56.287 0.110 0.000 0.871 101 K CB 2.918 35.459 32.500 0.067 0.000 1.404 101 K HN 0.867 nan 8.250 nan 0.000 0.450 102 E N -0.912 119.337 120.200 0.082 0.000 2.429 102 E HA 0.278 4.628 4.350 -0.000 0.000 0.280 102 E C -1.317 175.327 176.600 0.072 0.000 1.068 102 E CA -1.040 55.410 56.400 0.083 0.000 0.837 102 E CB 1.121 30.877 29.700 0.094 0.000 1.357 102 E HN 0.633 nan 8.360 nan 0.000 0.455 103 T N -0.638 113.966 114.554 0.082 0.000 2.771 103 T HA 0.429 4.779 4.350 -0.000 0.000 0.291 103 T C -0.448 174.309 174.700 0.095 0.000 0.954 103 T CA -0.835 61.310 62.100 0.075 0.000 1.045 103 T CB 0.148 69.063 68.868 0.079 0.000 0.917 103 T HN 0.469 nan 8.240 nan 0.000 0.484 104 N N 2.242 120.982 118.700 0.067 0.000 3.194 104 N HA 0.275 5.015 4.740 -0.000 0.000 0.271 104 N C -0.773 174.772 175.510 0.058 0.000 1.308 104 N CA -0.509 52.582 53.050 0.069 0.000 1.042 104 N CB 0.835 39.332 38.487 0.017 0.000 1.310 104 N HN 0.595 nan 8.380 nan 0.000 0.502 105 T N 1.543 116.164 114.554 0.111 0.000 2.806 105 T HA 0.328 4.678 4.350 -0.000 0.000 0.290 105 T C 0.189 174.981 174.700 0.154 0.000 0.966 105 T CA -0.241 61.917 62.100 0.097 0.000 1.060 105 T CB 0.933 69.868 68.868 0.112 0.000 0.927 105 T HN 0.120 nan 8.240 nan 0.000 0.485 106 I N 4.626 125.244 120.570 0.079 0.000 2.339 106 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 106 I C 0.351 176.613 176.117 0.242 0.000 0.994 106 I CA -0.603 60.791 61.300 0.157 0.000 1.191 106 I CB 1.452 39.444 38.000 -0.014 0.000 1.343 106 I HN 0.512 nan 8.210 nan 0.000 0.458 107 L N 4.482 125.906 121.223 0.334 0.000 2.354 107 L HA 0.115 4.455 4.340 -0.000 0.000 0.212 107 L C 0.898 178.053 176.870 0.475 0.000 1.091 107 L CA 0.759 55.810 54.840 0.352 0.000 0.828 107 L CB -0.345 41.853 42.059 0.232 0.000 0.973 107 L HN 0.799 nan 8.230 nan 0.000 0.461 108 S N -3.025 112.998 115.700 0.537 0.000 2.567 108 S HA 0.535 5.005 4.470 -0.000 0.000 0.270 108 S C -2.070 172.971 174.600 0.735 0.000 1.152 108 S CA -0.806 57.721 58.200 0.545 0.000 0.835 108 S CB 1.589 64.984 63.200 0.326 0.000 1.115 108 S HN 0.081 nan 8.310 nan 0.000 0.459 109 W N 2.322 123.917 121.300 0.492 0.000 3.615 109 W HA 0.661 5.321 4.660 -0.000 0.000 0.319 109 W C -1.325 175.440 176.519 0.411 0.000 1.172 109 W CA -0.081 57.580 57.345 0.527 0.000 1.240 109 W CB 1.385 31.250 29.460 0.675 0.000 1.313 109 W HN 1.334 nan 8.180 nan 0.000 0.487 110 S N 4.595 120.424 115.700 0.214 0.000 2.599 110 S HA 0.916 5.386 4.470 -0.000 0.000 0.287 110 S C -1.586 172.763 174.600 -0.418 0.000 1.105 110 S CA -0.646 57.400 58.200 -0.258 0.000 0.899 110 S CB 2.826 65.968 63.200 -0.097 0.000 1.100 110 S HN 0.779 nan 8.310 nan 0.000 0.482 111 F N 0.229 119.537 119.950 -1.070 0.000 2.650 111 F HA 0.648 5.175 4.527 -0.000 0.000 0.310 111 F C -1.487 173.929 175.800 -0.639 0.000 1.112 111 F CA 0.006 57.476 58.000 -0.883 0.000 0.986 111 F CB 1.950 40.134 39.000 -1.361 0.000 1.285 111 F HN 0.787 nan 8.300 nan 0.000 0.440 112 T N 3.259 117.203 114.554 -1.017 0.000 2.921 112 T HA 0.557 4.907 4.350 -0.000 0.000 0.297 112 T C -1.491 172.753 174.700 -0.759 0.000 1.013 112 T CA -0.816 60.921 62.100 -0.605 0.000 0.990 112 T CB 1.616 70.328 68.868 -0.260 0.000 1.023 112 T HN 0.605 nan 8.240 nan 0.000 0.447 113 S N 2.439 117.898 115.700 -0.401 0.000 2.557 113 S HA 0.670 5.140 4.470 -0.000 0.000 0.291 113 S C -1.398 173.171 174.600 -0.052 0.000 1.116 113 S CA -0.798 57.300 58.200 -0.171 0.000 0.992 113 S CB 0.594 63.809 63.200 0.024 0.000 1.028 113 S HN 0.590 nan 8.310 nan 0.000 0.484 114 K N 2.788 123.172 120.400 -0.026 0.000 2.427 114 K HA 0.622 4.942 4.320 -0.000 0.000 0.252 114 K C -1.822 174.764 176.600 -0.023 0.000 0.931 114 K CA -0.841 55.426 56.287 -0.033 0.000 0.793 114 K CB 1.991 34.454 32.500 -0.061 0.000 1.211 114 K HN 0.404 nan 8.250 nan 0.000 0.426 115 L N 2.650 123.849 121.223 -0.041 0.000 2.404 115 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 115 L C -1.065 175.770 176.870 -0.057 0.000 0.980 115 L CA -0.288 54.516 54.840 -0.060 0.000 0.836 115 L CB 1.564 43.550 42.059 -0.122 0.000 1.238 115 L HN 0.465 nan 8.230 nan 0.000 0.408 116 K N 2.928 123.296 120.400 -0.053 0.000 2.293 116 K HA 0.578 4.898 4.320 -0.000 0.000 0.267 116 K C -0.032 176.549 176.600 -0.032 0.000 1.010 116 K CA -0.286 55.969 56.287 -0.055 0.000 0.875 116 K CB 1.016 33.474 32.500 -0.070 0.000 1.106 116 K HN 0.741 nan 8.250 nan 0.000 0.450 117 S N 2.235 117.924 115.700 -0.018 0.000 2.671 117 S HA 0.055 4.525 4.470 -0.000 0.000 0.272 117 S C 0.577 175.183 174.600 0.010 0.000 1.174 117 S CA -0.443 57.758 58.200 0.001 0.000 1.004 117 S CB 0.421 63.629 63.200 0.014 0.000 1.077 117 S HN 0.741 nan 8.310 nan 0.000 0.553 118 N N 0.256 118.969 118.700 0.021 0.000 2.678 118 N HA 0.128 4.868 4.740 -0.000 0.000 0.223 118 N C -0.625 174.901 175.510 0.026 0.000 1.455 118 N CA -0.110 52.955 53.050 0.024 0.000 0.907 118 N CB -0.580 37.926 38.487 0.031 0.000 1.239 118 N HN 0.392 nan 8.380 nan 0.000 0.497 119 S N -1.868 113.847 115.700 0.025 0.000 2.607 119 S HA 0.350 4.820 4.470 -0.000 0.000 0.273 119 S C -0.766 173.858 174.600 0.040 0.000 1.148 119 S CA -1.049 57.170 58.200 0.033 0.000 0.833 119 S CB 1.247 64.471 63.200 0.040 0.000 1.130 119 S HN 0.207 nan 8.310 nan 0.000 0.470 120 T N 3.218 117.802 114.554 0.050 0.000 2.759 120 T HA 0.136 4.486 4.350 -0.000 0.000 0.273 120 T C 0.542 175.327 174.700 0.143 0.000 0.938 120 T CA 0.666 62.809 62.100 0.072 0.000 1.197 120 T CB -0.640 68.263 68.868 0.057 0.000 0.887 120 T HN 0.814 nan 8.240 nan 0.000 0.540 121 H N 1.619 120.689 119.070 0.000 0.000 2.903 121 H HA -0.129 4.427 4.556 -0.000 0.000 0.285 121 H C -0.519 174.811 175.328 0.003 0.000 1.231 121 H CA 0.551 56.599 56.048 -0.001 0.000 1.135 121 H CB -0.842 28.919 29.762 -0.002 0.000 1.328 121 H HN 0.590 nan 8.280 nan 0.000 0.388 122 E N 1.656 121.890 120.200 0.055 0.000 1.924 122 E HA 0.244 4.594 4.350 -0.000 0.000 0.261 122 E C -0.001 176.595 176.600 -0.007 0.000 1.088 122 E CA -0.075 56.356 56.400 0.052 0.000 0.909 122 E CB 0.562 30.292 29.700 0.050 0.000 1.112 122 E HN 0.271 nan 8.360 nan 0.000 0.425 123 T N 2.355 116.891 114.554 -0.029 0.000 2.797 123 T HA 0.407 4.757 4.350 -0.000 0.000 0.279 123 T C 0.035 174.733 174.700 -0.004 0.000 0.991 123 T CA -0.840 61.227 62.100 -0.056 0.000 0.979 123 T CB 0.933 69.716 68.868 -0.141 0.000 0.943 123 T HN 0.067 nan 8.240 nan 0.000 0.444 124 N N 1.476 120.177 118.700 0.001 0.000 2.399 124 N HA 0.779 5.519 4.740 -0.000 0.000 0.295 124 N C -0.981 174.542 175.510 0.021 0.000 1.048 124 N CA -0.496 52.574 53.050 0.034 0.000 0.886 124 N CB 1.750 40.271 38.487 0.056 0.000 1.185 124 N HN 0.862 nan 8.380 nan 0.000 0.487 125 A N 1.088 123.933 122.820 0.043 0.000 2.549 125 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 125 A C -1.816 175.813 177.584 0.075 0.000 1.061 125 A CA -0.518 51.539 52.037 0.033 0.000 0.690 125 A CB 1.161 20.161 19.000 0.001 0.000 1.287 125 A HN 0.536 nan 8.150 nan 0.000 0.402 126 L N 1.343 122.614 121.223 0.080 0.000 2.408 126 L HA 0.869 5.209 4.340 -0.000 0.000 0.268 126 L C -1.092 175.828 176.870 0.082 0.000 0.986 126 L CA -0.115 54.803 54.840 0.131 0.000 0.820 126 L CB 2.018 44.209 42.059 0.219 0.000 1.303 126 L HN 0.952 nan 8.230 nan 0.000 0.411 127 H N 4.248 123.289 119.070 -0.048 0.000 2.966 127 H HA 0.672 5.228 4.556 -0.000 0.000 0.347 127 H C -1.908 173.315 175.328 -0.174 0.000 1.048 127 H CA -0.634 55.301 56.048 -0.189 0.000 1.295 127 H CB 1.252 30.912 29.762 -0.170 0.000 1.744 127 H HN 0.538 nan 8.280 nan 0.000 0.513 128 F N 3.378 122.687 119.950 -1.069 0.000 2.588 128 F HA 0.630 5.157 4.527 -0.000 0.000 0.310 128 F C -1.661 173.438 175.800 -1.167 0.000 1.082 128 F CA -1.412 55.933 58.000 -1.091 0.000 0.929 128 F CB 1.785 40.090 39.000 -1.158 0.000 1.254 128 F HN 0.582 nan 8.300 nan 0.000 0.455 129 M N 4.140 123.322 119.600 -0.698 0.000 2.224 129 M HA 0.597 5.077 4.480 -0.000 0.000 0.281 129 M C -2.528 173.491 176.300 -0.469 0.000 1.025 129 M CA -0.341 54.679 55.300 -0.467 0.000 0.954 129 M CB 1.575 34.040 32.600 -0.225 0.000 1.639 129 M HN 0.674 nan 8.290 nan 0.000 0.461 130 F N 3.939 123.864 119.950 -0.042 0.000 2.402 130 F HA 0.454 4.981 4.527 -0.000 0.000 0.355 130 F C 0.779 176.458 175.800 -0.202 0.000 1.123 130 F CA -0.562 57.297 58.000 -0.234 0.000 1.021 130 F CB 1.160 39.899 39.000 -0.436 0.000 1.160 130 F HN 0.623 nan 8.300 nan 0.000 0.451 131 N N 1.659 120.341 118.700 -0.031 0.000 2.227 131 N HA 0.032 4.772 4.740 -0.000 0.000 0.196 131 N C -0.616 174.892 175.510 -0.003 0.000 1.142 131 N CA 0.309 53.373 53.050 0.025 0.000 0.887 131 N CB 0.761 39.273 38.487 0.041 0.000 1.022 131 N HN 0.772 nan 8.380 nan 0.000 0.500 132 Q N -0.736 118.978 119.800 -0.143 0.000 2.386 132 Q HA 0.410 4.750 4.340 -0.000 0.000 0.274 132 Q C -1.743 174.130 176.000 -0.212 0.000 1.011 132 Q CA -0.725 55.048 55.803 -0.050 0.000 0.867 132 Q CB 0.866 29.631 28.738 0.045 0.000 1.409 132 Q HN -0.158 nan 8.270 nan 0.000 0.395 133 F N 0.806 120.812 119.950 0.094 0.000 2.469 133 F HA 0.572 5.098 4.527 -0.000 0.000 0.332 133 F C 0.265 176.084 175.800 0.032 0.000 1.103 133 F CA -0.685 57.336 58.000 0.035 0.000 0.979 133 F CB 2.361 41.347 39.000 -0.023 0.000 1.137 133 F HN 0.539 nan 8.300 nan 0.000 0.463 134 S N 1.855 117.660 115.700 0.176 0.000 2.652 134 S HA 0.153 4.623 4.470 -0.000 0.000 0.270 134 S C 1.333 175.991 174.600 0.098 0.000 1.243 134 S CA -0.888 57.380 58.200 0.114 0.000 0.999 134 S CB 1.465 64.713 63.200 0.080 0.000 0.973 134 S HN 0.751 nan 8.310 nan 0.000 0.544 135 K N 0.527 120.967 120.400 0.067 0.000 2.063 135 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 135 K C -0.105 176.518 176.600 0.037 0.000 1.048 135 K CA 1.572 57.887 56.287 0.047 0.000 0.928 135 K CB -0.027 32.493 32.500 0.035 0.000 0.713 135 K HN 0.539 nan 8.250 nan 0.000 0.442 136 D N 0.858 121.281 120.400 0.038 0.000 2.477 136 D HA 0.064 4.704 4.640 -0.000 0.000 0.239 136 D C -1.388 174.933 176.300 0.036 0.000 1.102 136 D CA -0.304 53.713 54.000 0.028 0.000 0.901 136 D CB 1.048 41.860 40.800 0.019 0.000 1.026 136 D HN -0.025 nan 8.370 nan 0.000 0.515 137 Q N 2.709 122.533 119.800 0.040 0.000 2.673 137 Q HA 0.185 4.525 4.340 -0.000 0.000 0.224 137 Q C 0.612 176.631 176.000 0.031 0.000 1.226 137 Q CA -0.109 55.722 55.803 0.047 0.000 1.019 137 Q CB 0.439 29.208 28.738 0.052 0.000 1.312 137 Q HN 0.291 nan 8.270 nan 0.000 0.566 138 K N 0.826 121.234 120.400 0.014 0.000 2.442 138 K HA -0.122 4.198 4.320 -0.000 0.000 0.198 138 K C 0.094 176.660 176.600 -0.056 0.000 1.044 138 K CA 1.208 57.482 56.287 -0.022 0.000 0.948 138 K CB 0.337 32.797 32.500 -0.068 0.000 0.762 138 K HN 0.564 nan 8.250 nan 0.000 0.472 139 D N -0.179 120.214 120.400 -0.012 0.000 2.368 139 D HA 0.044 4.684 4.640 -0.000 0.000 0.218 139 D C 0.154 176.457 176.300 0.005 0.000 1.112 139 D CA 0.010 53.977 54.000 -0.056 0.000 0.834 139 D CB 0.084 40.886 40.800 0.004 0.000 0.953 139 D HN 0.021 nan 8.370 nan 0.000 0.505 140 L N 0.362 121.622 121.223 0.061 0.000 2.354 140 L HA 0.497 4.837 4.340 -0.000 0.000 0.269 140 L C -0.430 176.461 176.870 0.036 0.000 1.005 140 L CA -1.111 53.753 54.840 0.040 0.000 0.819 140 L CB 2.671 44.730 42.059 0.000 0.000 1.311 140 L HN -0.185 nan 8.230 nan 0.000 0.423 141 I N 3.993 124.552 120.570 -0.017 0.000 2.328 141 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 141 I C -0.456 175.637 176.117 -0.039 0.000 1.012 141 I CA -0.356 60.909 61.300 -0.059 0.000 1.195 141 I CB 1.129 39.043 38.000 -0.143 0.000 1.350 141 I HN 0.296 nan 8.210 nan 0.000 0.464 142 L N 7.246 128.447 121.223 -0.037 0.000 2.265 142 L HA 0.424 4.764 4.340 -0.000 0.000 0.288 142 L C -0.159 176.683 176.870 -0.047 0.000 1.058 142 L CA -0.390 54.423 54.840 -0.045 0.000 0.809 142 L CB 0.854 42.885 42.059 -0.047 0.000 1.179 142 L HN 0.589 nan 8.230 nan 0.000 0.429 143 Q N 1.728 121.498 119.800 -0.050 0.000 2.348 143 Q HA 0.648 4.988 4.340 -0.000 0.000 0.271 143 Q C 0.503 176.467 176.000 -0.060 0.000 1.067 143 Q CA -0.298 55.473 55.803 -0.053 0.000 0.839 143 Q CB 2.513 31.220 28.738 -0.052 0.000 1.354 143 Q HN 0.800 nan 8.270 nan 0.000 0.447 144 G N 1.807 110.572 108.800 -0.058 0.000 2.566 144 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.280 144 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.280 144 G C -0.055 174.813 174.900 -0.053 0.000 1.225 144 G CA 0.261 45.326 45.100 -0.059 0.000 0.966 144 G HN 0.781 nan 8.290 nan 0.000 0.560 145 D N 1.864 122.232 120.400 -0.054 0.000 2.349 145 D HA 0.348 4.988 4.640 -0.000 0.000 0.224 145 D C 1.579 177.846 176.300 -0.054 0.000 1.029 145 D CA 0.932 54.903 54.000 -0.048 0.000 0.879 145 D CB -0.307 40.466 40.800 -0.044 0.000 0.906 145 D HN 0.883 nan 8.370 nan 0.000 0.528 146 A N 1.254 124.035 122.820 -0.066 0.000 2.531 146 A HA 0.336 4.656 4.320 -0.000 0.000 0.236 146 A C 0.835 178.374 177.584 -0.075 0.000 1.062 146 A CA 0.334 52.321 52.037 -0.083 0.000 0.760 146 A CB 0.086 19.028 19.000 -0.096 0.000 0.995 146 A HN 0.204 nan 8.150 nan 0.000 0.501 147 T N -0.975 113.527 114.554 -0.087 0.000 2.868 147 T HA 0.780 5.130 4.350 -0.000 0.000 0.306 147 T C -0.410 174.234 174.700 -0.093 0.000 1.224 147 T CA -0.069 61.990 62.100 -0.069 0.000 1.012 147 T CB 1.535 70.377 68.868 -0.043 0.000 1.221 147 T HN 1.486 nan 8.240 nan 0.000 0.499 148 T N -2.573 111.945 114.554 -0.060 0.000 2.887 148 T HA 0.782 5.132 4.350 -0.000 0.000 0.292 148 T C 1.033 175.745 174.700 0.020 0.000 1.087 148 T CA -0.038 62.035 62.100 -0.045 0.000 1.009 148 T CB 1.228 70.087 68.868 -0.015 0.000 1.203 148 T HN 2.217 nan 8.240 nan 0.000 0.518 149 G N 0.948 109.790 108.800 0.070 0.000 2.254 149 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.225 149 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.225 149 G C 0.385 175.325 174.900 0.068 0.000 1.003 149 G CA 0.115 45.262 45.100 0.078 0.000 0.622 149 G HN 1.632 nan 8.290 nan 0.000 0.507 150 T N 1.284 115.867 114.554 0.049 0.000 3.121 150 T HA 0.428 4.778 4.350 -0.000 0.000 0.256 150 T C 0.426 175.165 174.700 0.066 0.000 0.942 150 T CA 0.607 62.734 62.100 0.045 0.000 1.158 150 T CB 0.238 69.123 68.868 0.028 0.000 0.963 150 T HN 0.631 nan 8.240 nan 0.000 0.660 151 D N 1.710 122.152 120.400 0.070 0.000 3.068 151 D HA -0.187 4.453 4.640 -0.000 0.000 0.218 151 D C 1.225 177.591 176.300 0.110 0.000 1.145 151 D CA 1.309 55.357 54.000 0.080 0.000 0.896 151 D CB -1.623 39.222 40.800 0.074 0.000 1.105 151 D HN 1.197 nan 8.370 nan 0.000 0.423 152 G N -0.612 108.267 108.800 0.131 0.000 2.148 152 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 152 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 152 G C 0.217 175.305 174.900 0.313 0.000 0.981 152 G CA 0.526 45.739 45.100 0.189 0.000 0.670 152 G HN 0.467 nan 8.290 nan 0.000 0.528 153 N N -0.742 118.100 118.700 0.236 0.000 2.518 153 N HA 0.700 5.440 4.740 -0.000 0.000 0.284 153 N C -0.617 174.873 175.510 -0.035 0.000 1.230 153 N CA -0.704 52.478 53.050 0.220 0.000 0.941 153 N CB 1.532 40.099 38.487 0.132 0.000 1.219 153 N HN 0.316 nan 8.380 nan 0.000 0.560 154 L N 1.093 122.117 121.223 -0.332 0.000 2.295 154 L HA 0.351 4.691 4.340 -0.000 0.000 0.281 154 L C -0.638 176.079 176.870 -0.254 0.000 1.018 154 L CA -0.347 54.172 54.840 -0.534 0.000 0.841 154 L CB 0.516 41.900 42.059 -1.124 0.000 1.218 154 L HN 0.269 nan 8.230 nan 0.000 0.424 155 E N 5.874 125.980 120.200 -0.157 0.000 2.089 155 E HA 0.157 4.507 4.350 -0.000 0.000 0.284 155 E C 0.793 177.329 176.600 -0.107 0.000 1.023 155 E CA -0.062 56.285 56.400 -0.089 0.000 0.819 155 E CB 1.551 31.223 29.700 -0.047 0.000 1.076 155 E HN 0.766 nan 8.360 nan 0.000 0.396 156 L N 1.721 122.882 121.223 -0.103 0.000 2.313 156 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 156 L C 1.160 177.984 176.870 -0.076 0.000 1.119 156 L CA 0.968 55.743 54.840 -0.109 0.000 0.809 156 L CB -0.034 41.953 42.059 -0.120 0.000 0.933 156 L HN 0.436 nan 8.230 nan 0.000 0.449 157 T N -3.858 110.666 114.554 -0.051 0.000 2.901 157 T HA 0.429 4.779 4.350 -0.000 0.000 0.293 157 T C -0.093 174.592 174.700 -0.025 0.000 1.084 157 T CA -1.095 60.983 62.100 -0.038 0.000 1.008 157 T CB 1.803 70.655 68.868 -0.026 0.000 1.170 157 T HN -0.200 nan 8.240 nan 0.000 0.509 158 R N 0.745 121.232 120.500 -0.022 0.000 2.537 158 R HA 0.376 4.716 4.340 -0.000 0.000 0.281 158 R C -0.698 175.600 176.300 -0.004 0.000 0.988 158 R CA -0.067 56.024 56.100 -0.015 0.000 1.077 158 R CB -0.285 30.006 30.300 -0.016 0.000 0.932 158 R HN 0.585 nan 8.270 nan 0.000 0.409 159 V N 2.473 122.387 119.914 -0.001 0.000 2.686 159 V HA 0.173 4.293 4.120 -0.000 0.000 0.306 159 V C 0.467 176.566 176.094 0.008 0.000 1.065 159 V CA -0.916 61.389 62.300 0.009 0.000 0.894 159 V CB 2.067 33.898 31.823 0.014 0.000 1.004 159 V HN 0.965 nan 8.190 nan 0.000 0.424 160 S N 3.218 118.925 115.700 0.011 0.000 2.598 160 S HA 0.051 4.521 4.470 -0.000 0.000 0.256 160 S C 1.485 176.092 174.600 0.012 0.000 1.350 160 S CA 0.396 58.602 58.200 0.010 0.000 0.984 160 S CB 0.476 63.683 63.200 0.012 0.000 0.930 160 S HN 0.749 nan 8.310 nan 0.000 0.577 161 S N 1.659 117.366 115.700 0.011 0.000 2.434 161 S HA -0.228 4.242 4.470 -0.000 0.000 0.243 161 S C 1.060 175.670 174.600 0.016 0.000 1.045 161 S CA 2.047 60.255 58.200 0.012 0.000 1.019 161 S CB -0.907 62.299 63.200 0.011 0.000 0.811 161 S HN 0.970 nan 8.310 nan 0.000 0.485 162 N N -2.015 116.696 118.700 0.018 0.000 2.142 162 N HA 0.369 5.109 4.740 -0.000 0.000 0.233 162 N C 0.515 176.041 175.510 0.026 0.000 1.335 162 N CA 0.416 53.480 53.050 0.022 0.000 0.837 162 N CB 0.615 39.114 38.487 0.021 0.000 1.238 162 N HN 0.247 nan 8.380 nan 0.000 0.501 163 G N -0.933 107.882 108.800 0.027 0.000 2.672 163 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.197 163 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.197 163 G C -0.466 174.454 174.900 0.033 0.000 0.995 163 G CA -0.243 44.876 45.100 0.032 0.000 0.754 163 G HN 0.191 nan 8.290 nan 0.000 0.505 164 S N 4.135 119.852 115.700 0.029 0.000 2.455 164 S HA 0.498 4.967 4.470 -0.000 0.000 0.278 164 S C -1.865 172.753 174.600 0.029 0.000 1.216 164 S CA -0.604 57.614 58.200 0.030 0.000 1.055 164 S CB 1.541 64.757 63.200 0.026 0.000 0.939 164 S HN 0.378 nan 8.310 nan 0.000 0.494 165 P HA 0.118 nan 4.420 nan 0.000 0.272 165 P C -0.894 176.422 177.300 0.027 0.000 1.223 165 P CA -0.471 62.650 63.100 0.034 0.000 0.784 165 P CB 0.582 32.311 31.700 0.047 0.000 0.923 166 Q N 0.501 120.310 119.800 0.016 0.000 2.301 166 Q HA 0.529 4.868 4.340 -0.000 0.000 0.267 166 Q C 0.565 176.565 176.000 0.000 0.000 1.035 166 Q CA -0.593 55.213 55.803 0.006 0.000 0.856 166 Q CB 1.997 30.733 28.738 -0.003 0.000 1.337 166 Q HN 0.556 nan 8.270 nan 0.000 0.450 167 G N -0.085 108.708 108.800 -0.010 0.000 2.562 167 G HA2 0.308 4.268 3.960 -0.000 0.000 0.275 167 G HA3 0.308 4.268 3.960 -0.000 0.000 0.275 167 G C -0.356 174.522 174.900 -0.038 0.000 1.196 167 G CA -0.384 44.700 45.100 -0.027 0.000 0.908 167 G HN 0.608 nan 8.290 nan 0.000 0.524 168 S N -1.398 114.272 115.700 -0.051 0.000 3.484 168 S HA -0.137 4.333 4.470 -0.000 0.000 0.384 168 S C 0.235 174.809 174.600 -0.043 0.000 0.932 168 S CA 1.006 59.175 58.200 -0.052 0.000 1.293 168 S CB -1.292 61.877 63.200 -0.053 0.000 0.919 168 S HN 1.121 nan 8.310 nan 0.000 0.540 169 S N 0.331 116.007 115.700 -0.040 0.000 2.549 169 S HA 0.849 5.319 4.470 -0.000 0.000 0.280 169 S C -0.635 173.936 174.600 -0.048 0.000 1.109 169 S CA -0.118 58.058 58.200 -0.040 0.000 0.905 169 S CB 1.768 64.949 63.200 -0.031 0.000 1.081 169 S HN 1.133 nan 8.310 nan 0.000 0.477 170 V N 0.700 120.580 119.914 -0.056 0.000 2.777 170 V HA 1.013 5.133 4.120 -0.000 0.000 0.306 170 V C -0.011 176.037 176.094 -0.076 0.000 1.112 170 V CA -0.371 61.886 62.300 -0.072 0.000 0.917 170 V CB 1.051 32.825 31.823 -0.083 0.000 1.018 170 V HN 1.137 nan 8.190 nan 0.000 0.426 171 G N 3.103 111.850 108.800 -0.087 0.000 2.718 171 G HA2 0.849 4.809 3.960 -0.000 0.000 0.295 171 G HA3 0.849 4.809 3.960 -0.000 0.000 0.295 171 G C -1.411 173.431 174.900 -0.097 0.000 1.421 171 G CA -1.061 43.987 45.100 -0.087 0.000 0.902 171 G HN 0.849 nan 8.290 nan 0.000 0.501 172 R N -0.866 119.585 120.500 -0.080 0.000 2.764 172 R HA 0.814 5.154 4.340 -0.000 0.000 0.270 172 R C -1.165 175.106 176.300 -0.048 0.000 1.014 172 R CA -0.852 55.222 56.100 -0.044 0.000 0.904 172 R CB 2.566 32.874 30.300 0.014 0.000 1.236 172 R HN 0.929 nan 8.270 nan 0.000 0.466 173 A N 1.806 124.598 122.820 -0.047 0.000 2.414 173 A HA 0.640 4.960 4.320 -0.000 0.000 0.286 173 A C -1.623 175.966 177.584 0.008 0.000 1.073 173 A CA -0.544 51.466 52.037 -0.044 0.000 0.727 173 A CB 0.790 19.725 19.000 -0.107 0.000 1.215 173 A HN 0.358 nan 8.150 nan 0.000 0.430 174 L N 1.855 123.105 121.223 0.046 0.000 2.342 174 L HA 0.627 4.967 4.340 -0.000 0.000 0.271 174 L C -0.143 176.810 176.870 0.138 0.000 1.008 174 L CA -0.474 54.400 54.840 0.057 0.000 0.818 174 L CB 1.250 43.282 42.059 -0.044 0.000 1.296 174 L HN 0.683 nan 8.230 nan 0.000 0.427 175 F N 0.666 120.614 119.950 -0.003 0.000 2.471 175 F HA 0.065 4.592 4.527 -0.000 0.000 0.353 175 F C 1.066 176.826 175.800 -0.067 0.000 1.113 175 F CA 0.019 57.927 58.000 -0.155 0.000 1.262 175 F CB 0.485 39.240 39.000 -0.407 0.000 1.146 175 F HN 0.481 nan 8.300 nan 0.000 0.578 176 Y N 4.392 124.182 120.300 -0.849 0.000 2.128 176 Y HA -0.019 4.530 4.550 -0.000 0.000 0.284 176 Y C 1.283 176.905 175.900 -0.463 0.000 1.154 176 Y CA 1.575 59.327 58.100 -0.580 0.000 1.149 176 Y CB -0.665 37.469 38.460 -0.543 0.000 0.976 176 Y HN 0.577 nan 8.280 nan 0.000 0.505 177 A N 1.014 123.584 122.820 -0.417 0.000 2.388 177 A HA 0.366 4.686 4.320 -0.000 0.000 0.257 177 A C -2.394 175.285 177.584 0.159 0.000 1.095 177 A CA -1.287 50.745 52.037 -0.007 0.000 0.791 177 A CB -0.413 18.657 19.000 0.118 0.000 1.029 177 A HN 0.193 nan 8.150 nan 0.000 0.489 178 P HA 0.353 nan 4.420 nan 0.000 0.274 178 P C -0.883 176.676 177.300 0.432 0.000 1.237 178 P CA -0.209 63.055 63.100 0.273 0.000 0.793 178 P CB 0.852 32.705 31.700 0.256 0.000 0.977 179 V N 1.701 121.820 119.914 0.341 0.000 2.540 179 V HA 0.195 4.315 4.120 -0.000 0.000 0.302 179 V C -0.104 175.929 176.094 -0.103 0.000 1.035 179 V CA -0.487 61.936 62.300 0.204 0.000 0.873 179 V CB 1.256 33.178 31.823 0.166 0.000 0.992 179 V HN 0.575 nan 8.190 nan 0.000 0.428 180 H N 3.973 122.687 119.070 -0.593 0.000 3.008 180 H HA 0.250 4.806 4.556 -0.000 0.000 0.268 180 H C 0.747 175.814 175.328 -0.436 0.000 1.323 180 H CA -0.480 54.918 56.048 -1.084 0.000 1.401 180 H CB 0.930 29.947 29.762 -1.242 0.000 1.556 180 H HN 0.644 nan 8.280 nan 0.000 0.502 181 I N 6.016 126.482 120.570 -0.172 0.000 2.876 181 I HA -0.016 4.154 4.170 -0.000 0.000 0.264 181 I C -0.129 176.090 176.117 0.169 0.000 1.204 181 I CA 0.428 61.757 61.300 0.049 0.000 1.485 181 I CB 0.117 38.197 38.000 0.133 0.000 1.103 181 I HN 0.549 nan 8.210 nan 0.000 0.446 182 W N -0.441 120.786 121.300 -0.122 0.000 3.146 182 W HA 0.594 5.254 4.660 -0.000 0.000 0.319 182 W C -1.183 175.214 176.519 -0.203 0.000 1.258 182 W CA -0.808 56.471 57.345 -0.109 0.000 1.189 182 W CB 0.612 30.084 29.460 0.020 0.000 1.412 182 W HN -0.149 nan 8.180 nan 0.000 0.567 183 E N 0.131 120.458 120.200 0.212 0.000 2.433 183 E HA 0.397 4.747 4.350 -0.000 0.000 0.278 183 E C -0.175 176.627 176.600 0.337 0.000 0.976 183 E CA -0.496 55.967 56.400 0.104 0.000 0.793 183 E CB 2.571 32.186 29.700 -0.142 0.000 1.311 183 E HN 0.311 nan 8.360 nan 0.000 0.460 184 S N 0.079 115.952 115.700 0.287 0.000 2.362 184 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 184 S C 1.232 175.913 174.600 0.135 0.000 1.032 184 S CA 1.093 59.438 58.200 0.242 0.000 0.973 184 S CB -0.072 63.260 63.200 0.220 0.000 0.849 184 S HN 0.568 nan 8.310 nan 0.000 0.465 185 S N 1.455 117.216 115.700 0.102 0.000 2.815 185 S HA 0.631 5.101 4.470 -0.000 0.000 0.254 185 S C -0.007 174.621 174.600 0.046 0.000 1.197 185 S CA -0.544 57.695 58.200 0.066 0.000 1.216 185 S CB -0.270 62.966 63.200 0.060 0.000 0.871 185 S HN 0.403 nan 8.310 nan 0.000 0.473 186 A N 0.534 123.386 122.820 0.052 0.000 2.304 186 A HA 0.710 5.030 4.320 -0.000 0.000 0.323 186 A C 0.816 178.413 177.584 0.022 0.000 1.195 186 A CA -0.773 51.282 52.037 0.028 0.000 0.826 186 A CB 1.157 20.178 19.000 0.035 0.000 1.184 186 A HN 0.288 nan 8.150 nan 0.000 0.496 187 V N 2.189 122.104 119.914 0.003 0.000 2.446 187 V HA 0.022 4.142 4.120 -0.000 0.000 0.244 187 V C 0.353 176.436 176.094 -0.018 0.000 1.039 187 V CA 1.347 63.642 62.300 -0.008 0.000 1.045 187 V CB -0.014 31.799 31.823 -0.016 0.000 0.681 187 V HN 0.622 nan 8.190 nan 0.000 0.459 188 V N -0.315 119.586 119.914 -0.023 0.000 2.711 188 V HA 0.813 4.933 4.120 -0.000 0.000 0.304 188 V C -0.670 175.413 176.094 -0.018 0.000 1.097 188 V CA -0.440 61.840 62.300 -0.033 0.000 0.906 188 V CB 1.460 33.250 31.823 -0.055 0.000 1.015 188 V HN 0.228 nan 8.190 nan 0.000 0.427 189 A N 3.455 126.281 122.820 0.010 0.000 2.330 189 A HA 1.000 5.320 4.320 -0.000 0.000 0.313 189 A C -0.191 177.439 177.584 0.076 0.000 1.124 189 A CA -0.195 51.881 52.037 0.065 0.000 0.774 189 A CB 1.698 20.787 19.000 0.149 0.000 1.198 189 A HN 1.409 nan 8.150 nan 0.000 0.465 190 S N 1.008 116.755 115.700 0.078 0.000 2.556 190 S HA 0.900 5.370 4.470 -0.000 0.000 0.271 190 S C -0.822 173.848 174.600 0.116 0.000 1.135 190 S CA -0.657 57.566 58.200 0.039 0.000 0.858 190 S CB 1.368 64.516 63.200 -0.087 0.000 1.114 190 S HN 1.819 nan 8.310 nan 0.000 0.468 191 F N -0.788 119.173 119.950 0.018 0.000 2.631 191 F HA 0.901 5.428 4.527 -0.000 0.000 0.308 191 F C -1.258 174.455 175.800 -0.145 0.000 1.097 191 F CA -0.837 57.068 58.000 -0.157 0.000 0.952 191 F CB 1.403 40.353 39.000 -0.083 0.000 1.307 191 F HN 0.923 nan 8.300 nan 0.000 0.450 192 E N 2.168 122.318 120.200 -0.082 0.000 2.304 192 E HA 0.775 5.125 4.350 -0.000 0.000 0.277 192 E C -2.081 174.426 176.600 -0.156 0.000 0.898 192 E CA -1.233 55.108 56.400 -0.098 0.000 0.764 192 E CB 2.003 31.630 29.700 -0.121 0.000 1.216 192 E HN 1.126 nan 8.360 nan 0.000 0.419 193 A N 2.472 125.229 122.820 -0.104 0.000 2.355 193 A HA 0.839 5.159 4.320 -0.000 0.000 0.324 193 A C -0.698 176.775 177.584 -0.186 0.000 1.117 193 A CA -0.600 51.397 52.037 -0.066 0.000 0.785 193 A CB 2.018 20.879 19.000 -0.231 0.000 1.254 193 A HN 0.575 nan 8.150 nan 0.000 0.453 194 T N 1.521 116.104 114.554 0.048 0.000 2.952 194 T HA 0.677 5.027 4.350 -0.000 0.000 0.305 194 T C -1.152 173.794 174.700 0.410 0.000 1.064 194 T CA -0.197 61.910 62.100 0.010 0.000 1.008 194 T CB 0.899 69.695 68.868 -0.120 0.000 1.078 194 T HN 1.103 nan 8.240 nan 0.000 0.459 195 F N -0.780 119.283 119.950 0.188 0.000 2.628 195 F HA 0.725 5.252 4.527 -0.000 0.000 0.309 195 F C -0.317 175.628 175.800 0.243 0.000 1.108 195 F CA -1.154 57.011 58.000 0.275 0.000 0.971 195 F CB 0.854 39.993 39.000 0.232 0.000 1.279 195 F HN 0.545 nan 8.300 nan 0.000 0.441 196 T N 1.045 115.811 114.554 0.354 0.000 2.829 196 T HA 0.805 5.155 4.350 -0.000 0.000 0.282 196 T C -0.827 174.059 174.700 0.310 0.000 0.990 196 T CA -0.474 61.703 62.100 0.130 0.000 1.028 196 T CB 1.295 70.204 68.868 0.068 0.000 0.951 196 T HN 0.852 nan 8.240 nan 0.000 0.460 197 F N 1.159 121.225 119.950 0.193 0.000 2.640 197 F HA 0.862 5.388 4.527 -0.000 0.000 0.324 197 F C -1.509 174.412 175.800 0.201 0.000 1.077 197 F CA -2.017 56.119 58.000 0.228 0.000 0.965 197 F CB 1.487 40.657 39.000 0.283 0.000 1.351 197 F HN 0.570 nan 8.300 nan 0.000 0.487 198 L N 3.207 124.676 121.223 0.410 0.000 2.529 198 L HA 0.546 4.886 4.340 -0.000 0.000 0.260 198 L C -1.594 175.478 176.870 0.337 0.000 0.997 198 L CA -0.807 54.216 54.840 0.305 0.000 0.885 198 L CB 0.876 43.045 42.059 0.183 0.000 1.185 198 L HN 0.683 nan 8.230 nan 0.000 0.442 199 I N 4.313 125.142 120.570 0.431 0.000 2.325 199 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 199 I C 0.035 176.276 176.117 0.206 0.000 1.019 199 I CA -0.271 61.215 61.300 0.310 0.000 1.302 199 I CB 1.025 39.238 38.000 0.356 0.000 1.401 199 I HN 0.541 nan 8.210 nan 0.000 0.485 200 K N 4.466 124.952 120.400 0.144 0.000 2.427 200 K HA 0.512 4.832 4.320 -0.000 0.000 0.252 200 K C -1.244 175.405 176.600 0.082 0.000 0.931 200 K CA -0.464 55.883 56.287 0.100 0.000 0.793 200 K CB 2.073 34.627 32.500 0.090 0.000 1.211 200 K HN 0.489 nan 8.250 nan 0.000 0.426 201 S N 4.918 120.658 115.700 0.066 0.000 2.707 201 S HA 0.345 4.815 4.470 -0.000 0.000 0.312 201 S C -1.694 172.942 174.600 0.059 0.000 1.116 201 S CA -1.914 56.327 58.200 0.068 0.000 1.078 201 S CB 1.230 64.471 63.200 0.068 0.000 0.997 201 S HN 0.567 nan 8.310 nan 0.000 0.477 202 P HA -0.140 nan 4.420 nan 0.000 0.214 202 P C -0.155 177.175 177.300 0.051 0.000 1.169 202 P CA 1.306 64.436 63.100 0.050 0.000 0.908 202 P CB -0.385 31.345 31.700 0.049 0.000 0.791 203 D N -0.093 120.347 120.400 0.066 0.000 2.339 203 D HA 0.005 4.645 4.640 -0.000 0.000 0.245 203 D C 0.494 176.840 176.300 0.076 0.000 1.115 203 D CA -0.323 53.719 54.000 0.070 0.000 0.917 203 D CB 0.656 41.512 40.800 0.093 0.000 1.192 203 D HN -0.028 nan 8.370 nan 0.000 0.428 204 S N 0.330 116.070 115.700 0.066 0.000 2.967 204 S HA -0.090 4.380 4.470 -0.000 0.000 0.254 204 S C -0.407 174.261 174.600 0.113 0.000 1.089 204 S CA -0.152 58.085 58.200 0.062 0.000 1.183 204 S CB -1.066 62.156 63.200 0.038 0.000 0.848 204 S HN 0.376 nan 8.310 nan 0.000 0.477 205 H N 1.661 120.713 119.070 -0.030 0.000 3.036 205 H HA 0.443 4.999 4.556 -0.000 0.000 0.295 205 H C -2.682 172.638 175.328 -0.015 0.000 1.124 205 H CA -1.435 54.563 56.048 -0.082 0.000 1.507 205 H CB 1.395 31.039 29.762 -0.196 0.000 1.591 205 H HN 0.237 nan 8.280 nan 0.000 0.510 206 P HA 0.666 nan 4.420 nan 0.000 0.283 206 P C -1.338 176.012 177.300 0.082 0.000 1.271 206 P CA -0.770 62.341 63.100 0.019 0.000 0.841 206 P CB 2.471 34.180 31.700 0.014 0.000 1.122 207 A N 0.688 123.587 122.820 0.132 0.000 2.596 207 A HA 0.403 4.722 4.320 -0.000 0.000 0.305 207 A C -0.886 176.754 177.584 0.093 0.000 1.032 207 A CA -0.354 51.775 52.037 0.153 0.000 0.776 207 A CB 0.054 19.136 19.000 0.138 0.000 1.253 207 A HN 0.423 nan 8.150 nan 0.000 0.402 208 D N -0.153 120.291 120.400 0.073 0.000 2.448 208 D HA 0.465 5.105 4.640 -0.000 0.000 0.256 208 D C 0.629 176.985 176.300 0.094 0.000 1.108 208 D CA 1.303 55.355 54.000 0.087 0.000 0.848 208 D CB 1.238 42.059 40.800 0.035 0.000 1.281 208 D HN 1.550 nan 8.370 nan 0.000 0.509 209 G N 0.009 108.851 108.800 0.070 0.000 2.369 209 G HA2 0.230 4.190 3.960 -0.000 0.000 0.307 209 G HA3 0.230 4.190 3.960 -0.000 0.000 0.307 209 G C -1.804 173.101 174.900 0.008 0.000 1.327 209 G CA -0.958 44.178 45.100 0.061 0.000 0.963 209 G HN 0.015 nan 8.290 nan 0.000 0.590 210 I N 0.172 120.727 120.570 -0.025 0.000 2.730 210 I HA 0.760 4.930 4.170 -0.000 0.000 0.298 210 I C 0.248 176.327 176.117 -0.063 0.000 1.089 210 I CA -1.019 60.237 61.300 -0.074 0.000 1.041 210 I CB 2.219 40.152 38.000 -0.112 0.000 1.235 210 I HN 1.112 nan 8.210 nan 0.000 0.423 211 A N 4.349 127.126 122.820 -0.071 0.000 2.486 211 A HA 0.718 5.038 4.320 -0.000 0.000 0.300 211 A C -1.635 175.965 177.584 0.026 0.000 1.048 211 A CA -0.404 51.640 52.037 0.010 0.000 0.696 211 A CB 1.531 20.534 19.000 0.005 0.000 1.278 211 A HN 0.575 nan 8.150 nan 0.000 0.405 212 F N 3.290 123.245 119.950 0.009 0.000 2.415 212 F HA 0.765 5.292 4.527 -0.000 0.000 0.348 212 F C -0.846 175.051 175.800 0.161 0.000 1.119 212 F CA -1.231 56.755 58.000 -0.023 0.000 1.069 212 F CB 0.744 39.814 39.000 0.118 0.000 1.124 212 F HN 0.600 nan 8.300 nan 0.000 0.472 213 F N 5.070 124.449 119.950 -0.951 0.000 2.650 213 F HA 0.844 5.371 4.527 -0.000 0.000 0.320 213 F C -1.910 173.461 175.800 -0.715 0.000 1.091 213 F CA -1.873 55.731 58.000 -0.660 0.000 0.962 213 F CB 1.162 39.934 39.000 -0.380 0.000 1.363 213 F HN 0.273 nan 8.300 nan 0.000 0.482 214 I N 1.997 122.421 120.570 -0.244 0.000 2.533 214 I HA 0.657 4.827 4.170 -0.000 0.000 0.290 214 I C -0.767 175.366 176.117 0.026 0.000 1.056 214 I CA -0.497 60.666 61.300 -0.229 0.000 1.057 214 I CB 2.265 40.172 38.000 -0.155 0.000 1.240 214 I HN 0.947 nan 8.210 nan 0.000 0.423 215 S N 3.688 119.405 115.700 0.027 0.000 2.688 215 S HA 0.475 4.945 4.470 -0.000 0.000 0.275 215 S C -1.210 173.427 174.600 0.061 0.000 1.175 215 S CA -1.170 57.085 58.200 0.092 0.000 0.818 215 S CB 1.428 64.734 63.200 0.176 0.000 1.157 215 S HN 0.640 nan 8.310 nan 0.000 0.482 216 N N 0.526 119.264 118.700 0.063 0.000 2.441 216 N HA 0.119 4.859 4.740 -0.000 0.000 0.251 216 N C 1.275 176.807 175.510 0.037 0.000 1.242 216 N CA -0.361 52.724 53.050 0.058 0.000 0.898 216 N CB 0.272 38.788 38.487 0.050 0.000 1.100 216 N HN 0.704 nan 8.380 nan 0.000 0.443 217 I N 0.090 120.680 120.570 0.033 0.000 2.185 217 I HA -0.327 3.842 4.170 -0.000 0.000 0.246 217 I C 1.510 177.609 176.117 -0.030 0.000 1.088 217 I CA 1.746 63.047 61.300 0.001 0.000 1.347 217 I CB -0.455 37.542 38.000 -0.005 0.000 1.041 217 I HN 0.639 nan 8.210 nan 0.000 0.415 218 D N 0.320 120.706 120.400 -0.024 0.000 2.319 218 D HA -0.025 4.615 4.640 -0.000 0.000 0.230 218 D C 0.884 177.165 176.300 -0.031 0.000 1.094 218 D CA 0.012 53.989 54.000 -0.039 0.000 0.856 218 D CB -0.103 40.676 40.800 -0.036 0.000 0.915 218 D HN 0.139 nan 8.370 nan 0.000 0.517 219 S N 0.611 116.303 115.700 -0.013 0.000 2.558 219 S HA 0.206 4.676 4.470 -0.000 0.000 0.291 219 S C 0.143 174.722 174.600 -0.034 0.000 1.306 219 S CA -0.142 58.048 58.200 -0.016 0.000 1.056 219 S CB 0.267 63.485 63.200 0.030 0.000 0.836 219 S HN 0.455 nan 8.310 nan 0.000 0.504 220 S N 4.187 119.847 115.700 -0.066 0.000 2.618 220 S HA 0.536 5.006 4.470 -0.000 0.000 0.277 220 S C -0.482 174.048 174.600 -0.116 0.000 1.138 220 S CA -1.102 57.052 58.200 -0.078 0.000 0.844 220 S CB 0.536 63.697 63.200 -0.065 0.000 1.127 220 S HN 0.716 nan 8.310 nan 0.000 0.474 221 I N 2.273 122.771 120.570 -0.120 0.000 2.752 221 I HA 0.122 4.292 4.170 -0.000 0.000 0.286 221 I C -2.067 173.980 176.117 -0.118 0.000 1.180 221 I CA -1.039 60.175 61.300 -0.144 0.000 1.404 221 I CB -0.495 37.432 38.000 -0.121 0.000 1.389 221 I HN 0.454 nan 8.210 nan 0.000 0.549 222 P HA -0.031 nan 4.420 nan 0.000 0.268 222 P C -0.175 177.084 177.300 -0.069 0.000 1.208 222 P CA -0.168 62.878 63.100 -0.091 0.000 0.777 222 P CB 0.516 32.160 31.700 -0.095 0.000 0.875 223 S N 1.724 117.394 115.700 -0.049 0.000 2.515 223 S HA 0.341 4.811 4.470 -0.000 0.000 0.285 223 S C 1.296 175.875 174.600 -0.036 0.000 1.265 223 S CA 0.664 58.840 58.200 -0.040 0.000 1.079 223 S CB -1.396 61.786 63.200 -0.031 0.000 0.877 223 S HN 0.885 nan 8.310 nan 0.000 0.493 224 G N 3.534 112.311 108.800 -0.039 0.000 2.198 224 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 224 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 224 G C 0.454 175.333 174.900 -0.035 0.000 1.025 224 G CA 0.529 45.608 45.100 -0.035 0.000 0.769 224 G HN 1.545 nan 8.290 nan 0.000 0.507 225 S N -0.226 115.446 115.700 -0.047 0.000 2.763 225 S HA 0.411 4.881 4.470 -0.000 0.000 0.237 225 S C 1.149 175.717 174.600 -0.053 0.000 0.966 225 S CA 0.689 58.861 58.200 -0.047 0.000 1.017 225 S CB -0.144 63.008 63.200 -0.079 0.000 0.780 225 S HN 1.243 nan 8.310 nan 0.000 0.476 226 T N -1.733 112.791 114.554 -0.049 0.000 2.729 226 T HA 0.658 5.008 4.350 -0.000 0.000 0.298 226 T C 1.336 176.010 174.700 -0.042 0.000 1.013 226 T CA -0.106 61.963 62.100 -0.051 0.000 0.957 226 T CB -0.049 68.788 68.868 -0.052 0.000 1.130 226 T HN 1.069 nan 8.240 nan 0.000 0.526 227 G N 1.770 110.542 108.800 -0.046 0.000 2.611 227 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.301 227 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.301 227 G C 0.885 175.774 174.900 -0.019 0.000 1.233 227 G CA 1.189 46.260 45.100 -0.049 0.000 0.993 227 G HN 1.259 nan 8.290 nan 0.000 0.553 228 R N 0.527 121.021 120.500 -0.010 0.000 2.211 228 R HA 0.093 4.433 4.340 -0.000 0.000 0.240 228 R C 2.318 178.654 176.300 0.060 0.000 1.144 228 R CA 2.095 58.217 56.100 0.038 0.000 0.992 228 R CB -0.448 29.878 30.300 0.045 0.000 0.869 228 R HN 0.493 nan 8.270 nan 0.000 0.462 229 L N 1.205 122.455 121.223 0.046 0.000 2.591 229 L HA 0.181 4.521 4.340 -0.000 0.000 0.228 229 L C 0.520 177.427 176.870 0.062 0.000 1.133 229 L CA -0.003 54.892 54.840 0.092 0.000 0.880 229 L CB -0.278 41.825 42.059 0.073 0.000 1.033 229 L HN 0.232 nan 8.230 nan 0.000 0.450 230 L N 0.599 121.827 121.223 0.009 0.000 3.970 230 L HA -0.303 4.037 4.340 -0.000 0.000 0.425 230 L C 1.215 177.995 176.870 -0.151 0.000 1.162 230 L CA 0.466 55.277 54.840 -0.049 0.000 0.968 230 L CB -2.484 39.565 42.059 -0.016 0.000 1.896 230 L HN 0.557 nan 8.230 nan 0.000 1.006 231 G N -1.103 107.606 108.800 -0.151 0.000 2.203 231 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 231 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 231 G C 0.684 175.351 174.900 -0.389 0.000 1.012 231 G CA 0.705 45.670 45.100 -0.225 0.000 0.749 231 G HN 0.492 nan 8.290 nan 0.000 0.512 232 L N -2.599 118.351 121.223 -0.455 0.000 2.547 232 L HA 0.464 4.804 4.340 -0.000 0.000 0.218 232 L C 0.717 177.020 176.870 -0.945 0.000 1.048 232 L CA 0.136 54.460 54.840 -0.860 0.000 0.859 232 L CB 0.205 41.557 42.059 -1.178 0.000 1.128 232 L HN 0.136 nan 8.230 nan 0.000 0.483 233 F N 0.059 119.929 119.950 -0.133 0.000 2.522 233 F HA 0.403 4.930 4.527 -0.000 0.000 0.324 233 F C -1.597 174.158 175.800 -0.075 0.000 1.077 233 F CA -2.109 55.837 58.000 -0.091 0.000 0.944 233 F CB 0.514 39.474 39.000 -0.067 0.000 1.175 233 F HN -0.288 nan 8.300 nan 0.000 0.468 234 P HA -0.011 nan 4.420 nan 0.000 0.227 234 P C -0.685 176.645 177.300 0.049 0.000 1.161 234 P CA 1.106 64.235 63.100 0.048 0.000 0.788 234 P CB 0.237 31.955 31.700 0.030 0.000 0.822 235 D N -2.204 118.239 120.400 0.072 0.000 2.759 235 D HA 0.434 5.074 4.640 -0.000 0.000 0.321 235 D C -0.209 176.099 176.300 0.013 0.000 1.267 235 D CA -0.918 53.101 54.000 0.032 0.000 0.933 235 D CB -0.003 40.805 40.800 0.013 0.000 1.431 235 D HN -0.176 nan 8.370 nan 0.000 0.504 236 A N -0.468 122.343 122.820 -0.015 0.000 2.379 236 A HA 0.219 4.538 4.320 -0.000 0.000 0.236 236 A C 0.322 177.859 177.584 -0.078 0.000 1.272 236 A CA -0.384 51.623 52.037 -0.049 0.000 0.886 236 A CB -1.273 17.711 19.000 -0.027 0.000 0.962 236 A HN 0.476 nan 8.150 nan 0.000 0.504 237 N N 0.000 118.660 118.700 -0.067 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667