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_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 D N 0.204 120.612 120.400 0.014 0.000 2.392 2 D HA 0.657 5.296 4.640 -0.003 0.000 0.246 2 D C -0.906 175.418 176.300 0.039 0.000 1.013 2 D CA 0.104 54.111 54.000 0.012 0.000 0.993 2 D CB 1.690 42.473 40.800 -0.029 0.000 1.219 2 D HN 0.368 nan 8.370 nan 0.000 0.538 3 T N 1.357 115.941 114.554 0.050 0.000 2.788 3 T HA 0.436 4.784 4.350 -0.003 0.000 0.296 3 T C -0.027 174.716 174.700 0.070 0.000 1.009 3 T CA -0.545 61.602 62.100 0.077 0.000 0.949 3 T CB 0.375 69.299 68.868 0.093 0.000 0.946 3 T HN 0.120 nan 8.240 nan 0.000 0.453 4 I N 3.595 124.215 120.570 0.083 0.000 2.474 4 I HA 0.544 4.713 4.170 -0.003 0.000 0.294 4 I C -0.362 175.837 176.117 0.137 0.000 1.005 4 I CA -0.987 60.346 61.300 0.055 0.000 1.113 4 I CB 1.963 39.870 38.000 -0.155 0.000 1.289 4 I HN 0.281 nan 8.210 nan 0.000 0.436 5 V N 4.747 124.734 119.914 0.122 0.000 2.531 5 V HA 0.863 4.981 4.120 -0.003 0.000 0.301 5 V C -0.099 176.088 176.094 0.156 0.000 1.034 5 V CA -0.408 61.982 62.300 0.150 0.000 0.865 5 V CB 1.811 33.713 31.823 0.132 0.000 0.995 5 V HN 0.951 nan 8.190 nan 0.000 0.424 6 A N 4.075 127.012 122.820 0.195 0.000 2.587 6 A HA 0.916 5.235 4.320 -0.003 0.000 0.293 6 A C -1.562 176.163 177.584 0.235 0.000 1.087 6 A CA -0.589 51.570 52.037 0.205 0.000 0.692 6 A CB 2.273 21.364 19.000 0.153 0.000 1.291 6 A HN 0.632 nan 8.150 nan 0.000 0.407 7 V N 2.287 122.370 119.914 0.282 0.000 2.350 7 V HA 0.379 4.497 4.120 -0.003 0.000 0.285 7 V C -0.209 175.991 176.094 0.176 0.000 1.014 7 V CA -0.343 62.102 62.300 0.242 0.000 0.831 7 V CB 1.083 33.093 31.823 0.312 0.000 1.000 7 V HN 0.980 nan 8.190 nan 0.000 0.433 8 E N 5.293 125.554 120.200 0.101 0.000 2.231 8 E HA 0.631 4.979 4.350 -0.003 0.000 0.277 8 E C -1.261 175.297 176.600 -0.070 0.000 0.999 8 E CA -0.940 55.481 56.400 0.035 0.000 0.827 8 E CB 1.837 31.568 29.700 0.051 0.000 1.101 8 E HN 0.351 nan 8.360 nan 0.000 0.393 9 L N 3.165 124.314 121.223 -0.124 0.000 2.504 9 L HA 0.216 4.555 4.340 -0.003 0.000 0.249 9 L C -0.523 176.344 176.870 -0.004 0.000 1.120 9 L CA -0.322 54.357 54.840 -0.269 0.000 0.997 9 L CB 0.506 42.254 42.059 -0.519 0.000 1.349 9 L HN 0.623 nan 8.230 nan 0.000 0.439 10 D N 0.488 120.842 120.400 -0.075 0.000 2.339 10 D HA 0.074 4.712 4.640 -0.003 0.000 0.256 10 D C 1.244 177.596 176.300 0.086 0.000 1.214 10 D CA 0.241 54.178 54.000 -0.106 0.000 0.877 10 D CB 1.373 41.838 40.800 -0.558 0.000 1.111 10 D HN 0.568 nan 8.370 nan 0.000 0.478 11 T N 1.219 115.868 114.554 0.158 0.000 3.037 11 T HA 0.009 4.357 4.350 -0.003 0.000 0.252 11 T C 0.602 175.357 174.700 0.093 0.000 1.073 11 T CA 0.099 62.272 62.100 0.121 0.000 1.091 11 T CB -0.023 68.910 68.868 0.109 0.000 0.935 11 T HN 0.346 nan 8.240 nan 0.000 0.488 12 Y N 3.733 124.050 120.300 0.028 0.000 2.328 12 Y HA 0.510 5.059 4.550 -0.002 0.000 0.336 12 Y C -2.902 173.049 175.900 0.085 0.000 0.960 12 Y CA -3.081 55.031 58.100 0.018 0.000 1.134 12 Y CB 2.129 40.609 38.460 0.033 0.000 1.166 12 Y HN -0.062 nan 8.280 nan 0.000 0.464 13 P HA 0.213 nan 4.420 nan 0.000 0.287 13 P C -1.426 175.857 177.300 -0.027 0.000 1.307 13 P CA -0.266 62.768 63.100 -0.110 0.000 0.777 13 P CB 0.655 32.224 31.700 -0.218 0.000 0.883 14 N N 1.514 120.308 118.700 0.157 0.000 3.194 14 N HA 0.079 4.818 4.740 -0.003 0.000 0.271 14 N C 1.229 176.771 175.510 0.055 0.000 1.308 14 N CA -0.272 52.888 53.050 0.183 0.000 1.042 14 N CB 0.118 38.728 38.487 0.205 0.000 1.310 14 N HN 0.329 nan 8.380 nan 0.000 0.502 15 T N -2.880 111.672 114.554 -0.003 0.000 3.052 15 T HA -0.208 4.141 4.350 -0.003 0.000 0.270 15 T C 1.205 175.893 174.700 -0.019 0.000 1.147 15 T CA 0.866 62.937 62.100 -0.047 0.000 1.089 15 T CB -0.141 68.686 68.868 -0.069 0.000 0.875 15 T HN 0.451 nan 8.240 nan 0.000 0.541 16 D N 2.030 122.438 120.400 0.014 0.000 2.355 16 D HA -0.041 4.597 4.640 -0.003 0.000 0.218 16 D C 1.571 177.871 176.300 0.001 0.000 1.004 16 D CA 0.363 54.371 54.000 0.012 0.000 0.880 16 D CB -0.220 40.598 40.800 0.030 0.000 0.911 16 D HN 0.771 nan 8.370 nan 0.000 0.528 17 I N -5.827 114.741 120.570 -0.003 0.000 4.310 17 I HA 0.576 4.744 4.170 -0.003 0.000 0.328 17 I C 1.155 177.250 176.117 -0.036 0.000 1.406 17 I CA -0.133 61.157 61.300 -0.017 0.000 1.174 17 I CB 1.291 39.286 38.000 -0.008 0.000 1.279 17 I HN 0.034 nan 8.210 nan 0.000 0.471 18 G N 0.785 109.557 108.800 -0.047 0.000 2.421 18 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.188 18 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.188 18 G C -0.369 174.458 174.900 -0.122 0.000 1.001 18 G CA -0.250 44.805 45.100 -0.074 0.000 0.693 18 G HN 0.357 nan 8.290 nan 0.000 0.479 19 D N 3.321 123.651 120.400 -0.117 0.000 2.488 19 D HA 0.385 5.023 4.640 -0.003 0.000 0.238 19 D C -1.355 174.721 176.300 -0.373 0.000 1.138 19 D CA -0.375 53.479 54.000 -0.243 0.000 0.873 19 D CB 1.332 42.087 40.800 -0.074 0.000 1.183 19 D HN 0.253 nan 8.370 nan 0.000 0.458 20 P HA 0.055 nan 4.420 nan 0.000 0.275 20 P C -0.389 176.461 177.300 -0.750 0.000 1.266 20 P CA -0.464 62.224 63.100 -0.686 0.000 0.793 20 P CB 0.457 31.628 31.700 -0.882 0.000 1.074 21 S N -0.181 115.092 115.700 -0.711 0.000 3.456 21 S HA 0.323 4.791 4.470 -0.003 0.000 0.229 21 S C -0.267 174.149 174.600 -0.306 0.000 1.416 21 S CA -0.330 57.625 58.200 -0.408 0.000 1.197 21 S CB -1.649 61.451 63.200 -0.167 0.000 1.201 21 S HN 0.494 nan 8.310 nan 0.000 0.479 22 Y N -4.930 115.347 120.300 -0.039 0.000 2.765 22 Y HA 0.577 5.125 4.550 -0.003 0.000 0.350 22 Y C -3.667 172.310 175.900 0.128 0.000 1.196 22 Y CA -2.918 55.177 58.100 -0.008 0.000 1.119 22 Y CB -0.401 38.057 38.460 -0.003 0.000 1.368 22 Y HN -0.086 nan 8.280 nan 0.000 0.463 23 P HA 0.181 nan 4.420 nan 0.000 0.266 23 P C -0.732 176.925 177.300 0.596 0.000 1.195 23 P CA 0.905 64.188 63.100 0.304 0.000 0.768 23 P CB 0.216 31.898 31.700 -0.030 0.000 0.838 24 H N 1.482 120.822 119.070 0.450 0.000 2.990 24 H HA 0.635 5.190 4.556 -0.003 0.000 0.336 24 H C -0.859 174.689 175.328 0.366 0.000 1.306 24 H CA -1.207 55.110 56.048 0.449 0.000 1.118 24 H CB 0.848 30.798 29.762 0.313 0.000 1.856 24 H HN 0.323 nan 8.280 nan 0.000 0.538 25 I N -1.004 119.708 120.570 0.237 0.000 2.569 25 I HA 0.894 5.062 4.170 -0.003 0.000 0.296 25 I C -0.438 175.758 176.117 0.132 0.000 1.028 25 I CA -0.808 60.503 61.300 0.018 0.000 1.082 25 I CB 2.318 40.243 38.000 -0.126 0.000 1.264 25 I HN 0.840 nan 8.210 nan 0.000 0.429 26 G N 5.199 114.057 108.800 0.097 0.000 2.684 26 G HA2 0.651 4.610 3.960 -0.003 0.000 0.290 26 G HA3 0.651 4.610 3.960 -0.003 0.000 0.290 26 G C -1.541 173.411 174.900 0.088 0.000 1.425 26 G CA -0.885 44.288 45.100 0.122 0.000 0.822 26 G HN 0.654 nan 8.290 nan 0.000 0.482 27 I N 1.346 121.945 120.570 0.049 0.000 2.339 27 I HA 0.287 4.455 4.170 -0.003 0.000 0.290 27 I C -1.073 175.035 176.117 -0.016 0.000 0.994 27 I CA -0.754 60.572 61.300 0.043 0.000 1.191 27 I CB 1.831 39.854 38.000 0.038 0.000 1.343 27 I HN 0.201 nan 8.210 nan 0.000 0.458 28 D N 7.612 128.053 120.400 0.069 0.000 2.256 28 D HA 0.437 5.075 4.640 -0.003 0.000 0.240 28 D C -0.352 176.015 176.300 0.111 0.000 1.062 28 D CA -0.192 53.851 54.000 0.072 0.000 0.832 28 D CB 2.313 43.240 40.800 0.210 0.000 1.135 28 D HN 0.159 nan 8.370 nan 0.000 0.484 29 I N 2.353 122.948 120.570 0.042 0.000 2.428 29 I HA 0.144 4.312 4.170 -0.003 0.000 0.279 29 I C 0.790 176.964 176.117 0.095 0.000 1.040 29 I CA -0.527 60.828 61.300 0.091 0.000 1.171 29 I CB 0.671 38.718 38.000 0.079 0.000 1.312 29 I HN 0.473 nan 8.210 nan 0.000 0.470 30 K N 1.440 121.962 120.400 0.202 0.000 3.495 30 K HA -0.206 4.112 4.320 -0.003 0.000 0.315 30 K C 0.388 177.048 176.600 0.100 0.000 1.301 30 K CA 1.315 57.738 56.287 0.226 0.000 0.985 30 K CB -0.814 31.759 32.500 0.122 0.000 1.244 30 K HN 0.606 nan 8.250 nan 0.000 0.433 31 S N -0.746 114.829 115.700 -0.209 0.000 2.541 31 S HA 0.372 4.841 4.470 -0.003 0.000 0.271 31 S C 0.261 174.160 174.600 -1.170 0.000 1.133 31 S CA -0.409 57.362 58.200 -0.714 0.000 0.876 31 S CB 2.334 65.338 63.200 -0.327 0.000 1.105 31 S HN 0.079 nan 8.310 nan 0.000 0.470 32 V N 3.863 122.914 119.914 -1.439 0.000 3.141 32 V HA 0.199 4.318 4.120 -0.003 0.000 0.265 32 V C 0.894 176.801 176.094 -0.312 0.000 1.126 32 V CA 1.258 63.069 62.300 -0.816 0.000 1.141 32 V CB -0.588 30.983 31.823 -0.421 0.000 0.743 32 V HN 0.715 nan 8.190 nan 0.000 0.492 33 R N 1.502 121.827 120.500 -0.291 0.000 2.419 33 R HA 0.262 4.600 4.340 -0.003 0.000 0.305 33 R C 0.529 176.749 176.300 -0.133 0.000 1.242 33 R CA -0.068 55.938 56.100 -0.156 0.000 1.105 33 R CB 0.330 30.548 30.300 -0.136 0.000 1.116 33 R HN 0.371 nan 8.270 nan 0.000 0.523 34 S N 2.634 118.287 115.700 -0.079 0.000 2.571 34 S HA -0.073 4.396 4.470 -0.003 0.000 0.298 34 S C 1.168 175.693 174.600 -0.124 0.000 1.280 34 S CA 0.035 58.193 58.200 -0.069 0.000 1.052 34 S CB 0.558 63.768 63.200 0.017 0.000 0.799 34 S HN 0.466 nan 8.310 nan 0.000 0.501 35 K N 1.365 121.626 120.400 -0.232 0.000 2.365 35 K HA 0.169 4.488 4.320 -0.003 0.000 0.197 35 K C 0.473 176.931 176.600 -0.236 0.000 1.042 35 K CA 0.788 56.871 56.287 -0.340 0.000 0.987 35 K CB 0.029 32.009 32.500 -0.866 0.000 0.779 35 K HN 0.553 nan 8.250 nan 0.000 0.484 36 K N 0.127 120.431 120.400 -0.159 0.000 2.572 36 K HA 0.126 4.445 4.320 -0.003 0.000 0.263 36 K C -1.177 175.446 176.600 0.037 0.000 0.932 36 K CA -0.246 56.031 56.287 -0.017 0.000 0.838 36 K CB 1.637 34.170 32.500 0.057 0.000 1.366 36 K HN 0.043 nan 8.250 nan 0.000 0.425 37 T N -0.858 113.744 114.554 0.081 0.000 2.742 37 T HA 0.944 5.292 4.350 -0.003 0.000 0.282 37 T C -1.184 173.616 174.700 0.166 0.000 1.025 37 T CA -0.804 61.383 62.100 0.144 0.000 1.020 37 T CB 1.886 70.844 68.868 0.150 0.000 1.317 37 T HN 0.664 nan 8.240 nan 0.000 0.538 38 A N 1.331 124.292 122.820 0.236 0.000 2.532 38 A HA 0.638 4.956 4.320 -0.003 0.000 0.296 38 A C -0.617 177.157 177.584 0.317 0.000 1.058 38 A CA -1.130 51.040 52.037 0.221 0.000 0.729 38 A CB 1.007 20.102 19.000 0.157 0.000 1.285 38 A HN 1.195 nan 8.150 nan 0.000 0.396 39 K N 1.072 121.619 120.400 0.246 0.000 2.448 39 K HA 0.296 4.615 4.320 -0.003 0.000 0.278 39 K C -0.676 176.087 176.600 0.273 0.000 1.009 39 K CA 0.100 56.499 56.287 0.187 0.000 0.995 39 K CB 0.774 33.017 32.500 -0.428 0.000 0.917 39 K HN 0.662 nan 8.250 nan 0.000 0.481 40 W N 3.974 125.354 121.300 0.133 0.000 2.538 40 W HA 0.308 4.966 4.660 -0.003 0.000 0.322 40 W C -1.063 175.525 176.519 0.115 0.000 1.028 40 W CA -1.372 56.049 57.345 0.126 0.000 1.228 40 W CB 0.959 30.506 29.460 0.146 0.000 1.356 40 W HN 0.595 nan 8.180 nan 0.000 0.452 41 N N 7.078 125.803 118.700 0.041 0.000 3.050 41 N HA -0.009 4.730 4.740 -0.003 0.000 0.289 41 N C 0.438 175.688 175.510 -0.433 0.000 1.209 41 N CA 0.069 53.020 53.050 -0.164 0.000 1.154 41 N CB 0.088 38.564 38.487 -0.019 0.000 1.444 41 N HN 0.397 nan 8.380 nan 0.000 0.529 42 M N 1.253 120.284 119.600 -0.949 0.000 2.248 42 M HA -0.087 4.391 4.480 -0.003 0.000 0.343 42 M C -0.191 175.790 176.300 -0.531 0.000 1.243 42 M CA 1.055 55.717 55.300 -1.063 0.000 1.025 42 M CB 0.042 31.945 32.600 -1.163 0.000 1.759 42 M HN 0.327 nan 8.290 nan 0.000 0.452 43 Q N 3.954 123.432 119.800 -0.537 0.000 2.558 43 Q HA 0.229 4.568 4.340 -0.003 0.000 0.252 43 Q C -0.724 175.110 176.000 -0.277 0.000 1.015 43 Q CA -0.491 54.991 55.803 -0.535 0.000 0.720 43 Q CB 0.600 28.790 28.738 -0.913 0.000 1.215 43 Q HN 0.687 nan 8.270 nan 0.000 0.500 44 N N 0.805 119.417 118.700 -0.147 0.000 2.359 44 N HA 0.045 4.784 4.740 -0.003 0.000 0.261 44 N C 1.067 176.568 175.510 -0.015 0.000 1.267 44 N CA 1.996 55.024 53.050 -0.037 0.000 0.864 44 N CB 0.302 38.767 38.487 -0.036 0.000 1.063 44 N HN 0.775 nan 8.380 nan 0.000 0.474 45 G N 1.879 110.710 108.800 0.050 0.000 2.213 45 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.236 45 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.236 45 G C -0.413 174.527 174.900 0.067 0.000 0.991 45 G CA 0.060 45.191 45.100 0.052 0.000 0.629 45 G HN 0.594 nan 8.290 nan 0.000 0.517 46 K N 0.750 121.197 120.400 0.079 0.000 2.138 46 K HA 0.663 4.981 4.320 -0.003 0.000 0.263 46 K C 0.300 177.048 176.600 0.246 0.000 0.965 46 K CA -0.799 55.561 56.287 0.123 0.000 0.868 46 K CB 2.270 34.786 32.500 0.027 0.000 1.083 46 K HN 0.131 nan 8.250 nan 0.000 0.443 47 V N 2.186 122.185 119.914 0.140 0.000 2.508 47 V HA 0.290 4.409 4.120 -0.003 0.000 0.281 47 V C 0.972 176.976 176.094 -0.150 0.000 1.041 47 V CA -0.050 62.251 62.300 0.002 0.000 1.016 47 V CB 0.746 32.568 31.823 -0.001 0.000 0.984 47 V HN 0.875 nan 8.190 nan 0.000 0.478 48 G N 3.466 111.819 108.800 -0.745 0.000 2.735 48 G HA2 0.712 4.671 3.960 -0.003 0.000 0.301 48 G HA3 0.712 4.671 3.960 -0.003 0.000 0.301 48 G C -0.789 173.408 174.900 -1.171 0.000 1.279 48 G CA -0.506 43.852 45.100 -1.236 0.000 1.019 48 G HN 0.567 nan 8.290 nan 0.000 0.497 49 T N -0.160 113.958 114.554 -0.727 0.000 2.881 49 T HA 0.662 5.011 4.350 -0.003 0.000 0.290 49 T C -0.390 174.168 174.700 -0.236 0.000 1.000 49 T CA -0.106 61.772 62.100 -0.371 0.000 0.978 49 T CB 1.627 70.370 68.868 -0.208 0.000 0.997 49 T HN 0.951 nan 8.240 nan 0.000 0.443 50 A N 2.604 125.193 122.820 -0.386 0.000 2.342 50 A HA 0.737 5.056 4.320 -0.003 0.000 0.323 50 A C -1.028 176.337 177.584 -0.366 0.000 1.125 50 A CA -0.583 51.147 52.037 -0.512 0.000 0.785 50 A CB 0.894 19.182 19.000 -1.186 0.000 1.221 50 A HN 0.852 nan 8.150 nan 0.000 0.463 51 H N 2.399 121.324 119.070 -0.242 0.000 2.823 51 H HA 0.577 5.132 4.556 -0.002 0.000 0.332 51 H C -1.891 173.382 175.328 -0.092 0.000 0.980 51 H CA -0.426 55.540 56.048 -0.137 0.000 1.286 51 H CB 1.108 30.806 29.762 -0.106 0.000 1.541 51 H HN 0.497 nan 8.280 nan 0.000 0.521 52 I N 6.676 127.229 120.570 -0.029 0.000 2.474 52 I HA 0.353 4.522 4.170 -0.003 0.000 0.294 52 I C 0.164 176.322 176.117 0.068 0.000 1.005 52 I CA -0.544 60.791 61.300 0.060 0.000 1.113 52 I CB 1.694 39.706 38.000 0.020 0.000 1.289 52 I HN 0.443 nan 8.210 nan 0.000 0.436 53 I N 2.655 123.258 120.570 0.055 0.000 2.969 53 I HA 0.719 4.887 4.170 -0.003 0.000 0.307 53 I C -1.778 174.225 176.117 -0.190 0.000 1.149 53 I CA -1.064 60.184 61.300 -0.086 0.000 1.008 53 I CB 2.624 40.614 38.000 -0.017 0.000 1.232 53 I HN 0.611 nan 8.210 nan 0.000 0.435 54 Y N 3.475 123.425 120.300 -0.584 0.000 2.474 54 Y HA 0.493 5.042 4.550 -0.002 0.000 0.326 54 Y C -2.039 173.611 175.900 -0.417 0.000 1.160 54 Y CA -0.692 57.078 58.100 -0.550 0.000 1.056 54 Y CB 1.732 39.666 38.460 -0.877 0.000 1.330 54 Y HN 0.947 nan 8.280 nan 0.000 0.447 55 N N 0.770 118.875 118.700 -0.993 0.000 2.235 55 N HA 0.346 5.085 4.740 -0.003 0.000 0.293 55 N C -0.494 174.535 175.510 -0.802 0.000 1.083 55 N CA -0.244 52.420 53.050 -0.644 0.000 0.801 55 N CB 1.974 40.250 38.487 -0.352 0.000 1.559 55 N HN 0.451 nan 8.380 nan 0.000 0.472 56 S N 0.123 115.596 115.700 -0.379 0.000 2.555 56 S HA -0.043 4.425 4.470 -0.003 0.000 0.230 56 S C 1.177 175.673 174.600 -0.172 0.000 0.978 56 S CA 0.432 58.511 58.200 -0.202 0.000 0.934 56 S CB -0.443 62.760 63.200 0.005 0.000 0.766 56 S HN 0.380 nan 8.310 nan 0.000 0.533 57 V N 2.375 122.173 119.914 -0.195 0.000 2.346 57 V HA -0.072 4.046 4.120 -0.003 0.000 0.244 57 V C 2.172 178.177 176.094 -0.149 0.000 1.037 57 V CA 1.869 64.085 62.300 -0.139 0.000 1.029 57 V CB -0.499 31.250 31.823 -0.123 0.000 0.663 57 V HN 0.467 nan 8.190 nan 0.000 0.454 58 D N -0.467 119.813 120.400 -0.200 0.000 2.305 58 D HA 0.019 4.657 4.640 -0.003 0.000 0.206 58 D C 0.765 176.958 176.300 -0.178 0.000 0.974 58 D CA 0.190 54.087 54.000 -0.172 0.000 0.871 58 D CB -0.051 40.647 40.800 -0.171 0.000 0.947 58 D HN 0.413 nan 8.370 nan 0.000 0.516 59 K N 0.524 120.756 120.400 -0.280 0.000 3.150 59 K HA -0.226 4.092 4.320 -0.003 0.000 0.267 59 K C 0.166 176.740 176.600 -0.043 0.000 1.028 59 K CA 0.285 56.471 56.287 -0.169 0.000 0.753 59 K CB -1.335 31.145 32.500 -0.034 0.000 1.288 59 K HN 0.184 nan 8.250 nan 0.000 0.473 60 R N 1.382 121.799 120.500 -0.138 0.000 2.476 60 R HA 0.354 4.693 4.340 -0.003 0.000 0.305 60 R C -1.357 175.020 176.300 0.129 0.000 0.965 60 R CA -0.910 55.194 56.100 0.008 0.000 0.867 60 R CB 0.986 31.253 30.300 -0.054 0.000 1.176 60 R HN 0.123 nan 8.270 nan 0.000 0.447 61 L N 3.370 124.769 121.223 0.294 0.000 2.264 61 L HA 0.465 4.803 4.340 -0.003 0.000 0.289 61 L C -1.196 175.795 176.870 0.202 0.000 1.044 61 L CA 0.372 55.407 54.840 0.324 0.000 0.807 61 L CB 1.637 43.909 42.059 0.355 0.000 1.192 61 L HN 0.616 nan 8.230 nan 0.000 0.425 62 S N 3.416 119.197 115.700 0.136 0.000 2.568 62 S HA 0.974 5.443 4.470 -0.003 0.000 0.293 62 S C -0.841 173.818 174.600 0.097 0.000 1.089 62 S CA -0.433 57.825 58.200 0.098 0.000 0.945 62 S CB 1.868 65.094 63.200 0.043 0.000 1.077 62 S HN 0.911 nan 8.310 nan 0.000 0.485 63 A N 1.437 124.303 122.820 0.077 0.000 2.515 63 A HA 0.837 5.155 4.320 -0.003 0.000 0.298 63 A C -1.406 176.185 177.584 0.012 0.000 1.059 63 A CA -0.680 51.391 52.037 0.057 0.000 0.698 63 A CB 1.263 20.300 19.000 0.062 0.000 1.289 63 A HN 0.640 nan 8.150 nan 0.000 0.404 64 V N 1.018 120.926 119.914 -0.010 0.000 2.709 64 V HA 0.707 4.826 4.120 -0.003 0.000 0.308 64 V C -0.706 175.335 176.094 -0.088 0.000 1.062 64 V CA -0.644 61.631 62.300 -0.041 0.000 0.901 64 V CB 1.650 33.443 31.823 -0.050 0.000 1.003 64 V HN 0.756 nan 8.190 nan 0.000 0.425 65 V N 3.232 123.077 119.914 -0.115 0.000 2.623 65 V HA 0.839 4.958 4.120 -0.003 0.000 0.304 65 V C -0.196 175.851 176.094 -0.079 0.000 1.054 65 V CA -0.196 61.996 62.300 -0.181 0.000 0.882 65 V CB 1.899 33.460 31.823 -0.437 0.000 1.002 65 V HN 1.117 nan 8.190 nan 0.000 0.424 66 S N 3.902 119.534 115.700 -0.114 0.000 2.638 66 S HA 0.854 5.322 4.470 -0.003 0.000 0.274 66 S C -1.682 172.791 174.600 -0.212 0.000 1.157 66 S CA -0.770 57.408 58.200 -0.036 0.000 0.826 66 S CB 2.016 65.221 63.200 0.008 0.000 1.139 66 S HN 0.403 nan 8.310 nan 0.000 0.474 67 Y N 0.178 120.531 120.300 0.088 0.000 2.524 67 Y HA 0.607 5.156 4.550 -0.003 0.000 0.344 67 Y C -2.508 173.404 175.900 0.021 0.000 1.012 67 Y CA -2.174 55.951 58.100 0.043 0.000 1.068 67 Y CB 1.342 39.847 38.460 0.075 0.000 1.249 67 Y HN 0.490 nan 8.280 nan 0.000 0.468 68 P HA -0.023 nan 4.420 nan 0.000 0.264 68 P C -0.808 176.545 177.300 0.088 0.000 1.183 68 P CA 0.605 63.757 63.100 0.087 0.000 0.763 68 P CB 0.144 31.883 31.700 0.066 0.000 0.807 69 N N 0.059 118.795 118.700 0.060 0.000 2.714 69 N HA -0.086 4.652 4.740 -0.003 0.000 0.253 69 N C -0.431 175.115 175.510 0.061 0.000 1.024 69 N CA 0.372 53.452 53.050 0.049 0.000 0.726 69 N CB -0.966 37.542 38.487 0.036 0.000 0.908 69 N HN 0.571 nan 8.380 nan 0.000 0.542 70 A N -0.157 122.713 122.820 0.082 0.000 2.599 70 A HA 0.597 4.915 4.320 -0.003 0.000 0.290 70 A C -1.222 176.422 177.584 0.100 0.000 1.101 70 A CA -0.789 51.306 52.037 0.097 0.000 0.674 70 A CB 1.165 20.256 19.000 0.151 0.000 1.277 70 A HN 0.131 nan 8.150 nan 0.000 0.419 71 D N 0.478 120.938 120.400 0.100 0.000 2.377 71 D HA 0.565 5.203 4.640 -0.003 0.000 0.245 71 D C 0.122 176.501 176.300 0.132 0.000 1.196 71 D CA 0.766 54.822 54.000 0.092 0.000 0.962 71 D CB 0.827 41.671 40.800 0.074 0.000 1.127 71 D HN 0.437 nan 8.370 nan 0.000 0.471 72 S N -0.274 115.487 115.700 0.101 0.000 2.568 72 S HA 0.763 5.231 4.470 -0.003 0.000 0.302 72 S C -0.673 173.991 174.600 0.107 0.000 1.082 72 S CA -0.938 57.323 58.200 0.103 0.000 1.009 72 S CB 1.876 65.101 63.200 0.043 0.000 1.069 72 S HN 0.515 nan 8.310 nan 0.000 0.500 73 A N 1.685 124.574 122.820 0.116 0.000 2.306 73 A HA 0.794 5.112 4.320 -0.003 0.000 0.314 73 A C -0.212 177.396 177.584 0.040 0.000 1.164 73 A CA -0.508 51.595 52.037 0.109 0.000 0.822 73 A CB 0.526 19.619 19.000 0.156 0.000 1.130 73 A HN 0.657 nan 8.150 nan 0.000 0.496 74 T N 0.888 115.472 114.554 0.049 0.000 2.952 74 T HA 0.566 4.914 4.350 -0.003 0.000 0.305 74 T C -1.360 173.373 174.700 0.055 0.000 1.064 74 T CA -0.410 61.711 62.100 0.034 0.000 1.008 74 T CB 1.505 70.388 68.868 0.025 0.000 1.078 74 T HN 1.127 nan 8.240 nan 0.000 0.459 75 V N 2.208 122.158 119.914 0.059 0.000 2.808 75 V HA 0.816 4.934 4.120 -0.003 0.000 0.308 75 V C -1.213 174.942 176.094 0.102 0.000 1.099 75 V CA -0.181 62.170 62.300 0.086 0.000 0.920 75 V CB 2.291 34.170 31.823 0.094 0.000 1.014 75 V HN 0.971 nan 8.190 nan 0.000 0.425 76 S N 4.767 120.542 115.700 0.125 0.000 2.632 76 S HA 0.875 5.343 4.470 -0.003 0.000 0.289 76 S C -1.901 172.849 174.600 0.251 0.000 1.115 76 S CA -0.509 57.782 58.200 0.152 0.000 0.889 76 S CB 2.031 65.287 63.200 0.093 0.000 1.116 76 S HN 0.925 nan 8.310 nan 0.000 0.486 77 Y N 1.001 121.346 120.300 0.075 0.000 2.376 77 Y HA 0.234 4.783 4.550 -0.003 0.000 0.321 77 Y C -1.855 174.096 175.900 0.085 0.000 1.189 77 Y CA -0.783 57.362 58.100 0.075 0.000 1.069 77 Y CB 1.054 39.566 38.460 0.086 0.000 1.292 77 Y HN 0.602 nan 8.280 nan 0.000 0.430 78 D N 5.248 125.391 120.400 -0.429 0.000 2.343 78 D HA 0.379 5.018 4.640 -0.003 0.000 0.255 78 D C -0.931 175.129 176.300 -0.400 0.000 1.187 78 D CA 0.563 54.376 54.000 -0.311 0.000 0.875 78 D CB 1.959 42.602 40.800 -0.262 0.000 1.136 78 D HN 0.345 nan 8.370 nan 0.000 0.469 79 V N 2.330 122.206 119.914 -0.063 0.000 2.852 79 V HA 0.108 4.227 4.120 -0.003 0.000 0.300 79 V C -1.650 174.519 176.094 0.125 0.000 1.205 79 V CA -0.879 61.441 62.300 0.034 0.000 0.940 79 V CB 2.557 34.498 31.823 0.196 0.000 1.047 79 V HN 0.330 nan 8.190 nan 0.000 0.429 80 D N 5.080 125.511 120.400 0.052 0.000 2.441 80 D HA 0.336 4.974 4.640 -0.003 0.000 0.221 80 D C 1.255 177.540 176.300 -0.025 0.000 1.156 80 D CA -0.124 53.897 54.000 0.035 0.000 0.896 80 D CB 0.935 41.714 40.800 -0.034 0.000 1.028 80 D HN 0.562 nan 8.370 nan 0.000 0.509 81 L N 2.314 123.529 121.223 -0.013 0.000 2.450 81 L HA -0.116 4.222 4.340 -0.003 0.000 0.224 81 L C 1.049 177.721 176.870 -0.329 0.000 1.149 81 L CA 0.771 55.536 54.840 -0.125 0.000 0.816 81 L CB -0.239 41.709 42.059 -0.186 0.000 0.932 81 L HN 0.386 nan 8.230 nan 0.000 0.449 82 D N 0.036 120.114 120.400 -0.535 0.000 2.144 82 D HA -0.146 4.492 4.640 -0.003 0.000 0.200 82 D C 1.656 177.558 176.300 -0.663 0.000 0.978 82 D CA 0.935 54.245 54.000 -1.150 0.000 0.833 82 D CB -0.138 40.099 40.800 -0.939 0.000 0.961 82 D HN 0.283 nan 8.370 nan 0.000 0.470 83 N N -0.059 118.454 118.700 -0.312 0.000 2.461 83 N HA -0.002 4.737 4.740 -0.003 0.000 0.188 83 N C 1.045 176.525 175.510 -0.051 0.000 1.134 83 N CA 0.223 53.188 53.050 -0.141 0.000 0.878 83 N CB 0.907 39.344 38.487 -0.082 0.000 0.972 83 N HN 0.176 nan 8.380 nan 0.000 0.456 84 V N -0.227 119.659 119.914 -0.047 0.000 3.151 84 V HA 0.246 4.365 4.120 -0.003 0.000 0.241 84 V C 0.830 176.982 176.094 0.095 0.000 1.173 84 V CA 0.469 62.791 62.300 0.036 0.000 1.154 84 V CB 0.473 32.326 31.823 0.050 0.000 0.898 84 V HN 0.011 nan 8.190 nan 0.000 0.473 85 L N 1.672 122.977 121.223 0.137 0.000 2.322 85 L HA 0.529 4.867 4.340 -0.003 0.000 0.269 85 L C -2.470 174.715 176.870 0.526 0.000 1.012 85 L CA -1.931 53.075 54.840 0.275 0.000 0.815 85 L CB 1.990 44.215 42.059 0.277 0.000 1.295 85 L HN 0.026 nan 8.230 nan 0.000 0.438 86 P HA 0.071 nan 4.420 nan 0.000 0.276 86 P C -0.330 177.092 177.300 0.204 0.000 1.261 86 P CA -0.423 62.890 63.100 0.355 0.000 0.800 86 P CB 0.658 32.477 31.700 0.200 0.000 1.066 87 E N -0.179 119.825 120.200 -0.327 0.000 2.274 87 E HA -0.097 4.251 4.350 -0.003 0.000 0.194 87 E C -0.432 175.851 176.600 -0.528 0.000 0.996 87 E CA 0.572 56.345 56.400 -1.045 0.000 0.840 87 E CB -0.189 28.691 29.700 -1.366 0.000 0.772 87 E HN 0.374 nan 8.360 nan 0.000 0.491 88 W N 1.495 122.696 121.300 -0.166 0.000 2.475 88 W HA 0.427 5.086 4.660 -0.002 0.000 0.317 88 W C -0.283 176.217 176.519 -0.031 0.000 1.046 88 W CA -0.735 56.556 57.345 -0.091 0.000 1.215 88 W CB 1.790 31.167 29.460 -0.139 0.000 1.335 88 W HN -0.070 nan 8.180 nan 0.000 0.471 89 V N 0.812 120.829 119.914 0.171 0.000 3.105 89 V HA 0.716 4.834 4.120 -0.003 0.000 0.311 89 V C -1.021 175.116 176.094 0.072 0.000 1.287 89 V CA -1.774 60.587 62.300 0.100 0.000 1.066 89 V CB 2.177 34.028 31.823 0.046 0.000 1.105 89 V HN 0.504 nan 8.190 nan 0.000 0.462 90 R N -0.260 120.236 120.500 -0.007 0.000 2.750 90 R HA 0.857 5.195 4.340 -0.003 0.000 0.281 90 R C -1.193 174.978 176.300 -0.216 0.000 0.972 90 R CA -0.446 55.620 56.100 -0.055 0.000 0.912 90 R CB 2.272 32.542 30.300 -0.050 0.000 1.187 90 R HN 1.087 nan 8.270 nan 0.000 0.464 91 V N -0.417 119.347 119.914 -0.251 0.000 2.715 91 V HA 1.034 5.152 4.120 -0.003 0.000 0.310 91 V C -0.084 175.789 176.094 -0.368 0.000 1.054 91 V CA -0.333 61.690 62.300 -0.461 0.000 0.928 91 V CB 1.585 33.123 31.823 -0.475 0.000 1.007 91 V HN 0.901 nan 8.190 nan 0.000 0.437 92 G N 2.099 110.368 108.800 -0.885 0.000 2.554 92 G HA2 0.633 4.591 3.960 -0.003 0.000 0.306 92 G HA3 0.633 4.591 3.960 -0.003 0.000 0.306 92 G C -1.965 172.425 174.900 -0.851 0.000 1.320 92 G CA -0.990 43.685 45.100 -0.708 0.000 0.800 92 G HN 0.864 nan 8.290 nan 0.000 0.481 93 L N 0.391 121.288 121.223 -0.543 0.000 2.362 93 L HA 0.786 5.125 4.340 -0.003 0.000 0.271 93 L C -0.058 176.788 176.870 -0.041 0.000 1.002 93 L CA -0.847 53.749 54.840 -0.407 0.000 0.818 93 L CB 2.222 43.825 42.059 -0.759 0.000 1.298 93 L HN 0.561 nan 8.230 nan 0.000 0.420 94 S N 1.234 116.910 115.700 -0.040 0.000 2.569 94 S HA 0.961 5.429 4.470 -0.003 0.000 0.280 94 S C -1.282 173.239 174.600 -0.133 0.000 1.111 94 S CA -0.187 57.950 58.200 -0.105 0.000 0.887 94 S CB 2.023 65.061 63.200 -0.269 0.000 1.095 94 S HN 0.808 nan 8.310 nan 0.000 0.476 95 A N 1.671 124.417 122.820 -0.122 0.000 2.601 95 A HA 0.901 5.219 4.320 -0.003 0.000 0.291 95 A C -0.759 176.781 177.584 -0.073 0.000 1.075 95 A CA -0.254 51.731 52.037 -0.087 0.000 0.671 95 A CB 1.121 20.077 19.000 -0.073 0.000 1.277 95 A HN 1.724 nan 8.150 nan 0.000 0.417 96 S N -0.845 114.828 115.700 -0.044 0.000 2.643 96 S HA 0.936 5.404 4.470 -0.003 0.000 0.270 96 S C -0.520 174.070 174.600 -0.017 0.000 1.166 96 S CA 0.125 58.302 58.200 -0.039 0.000 0.815 96 S CB 1.366 64.538 63.200 -0.048 0.000 1.139 96 S HN 2.354 nan 8.310 nan 0.000 0.472 97 T N -2.606 111.934 114.554 -0.023 0.000 2.816 97 T HA 0.903 5.252 4.350 -0.003 0.000 0.299 97 T C 0.286 174.959 174.700 -0.045 0.000 1.230 97 T CA -0.211 61.880 62.100 -0.015 0.000 1.007 97 T CB 1.132 69.999 68.868 -0.002 0.000 1.289 97 T HN 1.505 nan 8.240 nan 0.000 0.508 98 G N -0.167 108.593 108.800 -0.067 0.000 3.341 98 G HA2 0.444 4.403 3.960 -0.003 0.000 0.186 98 G HA3 0.444 4.403 3.960 -0.003 0.000 0.186 98 G C 0.423 175.229 174.900 -0.157 0.000 1.430 98 G CA 0.086 45.119 45.100 -0.111 0.000 0.961 98 G HN 0.786 nan 8.290 nan 0.000 0.767 99 L N -0.168 120.892 121.223 -0.271 0.000 2.056 99 L HA 0.355 4.694 4.340 -0.003 0.000 0.207 99 L C 0.397 176.978 176.870 -0.483 0.000 1.078 99 L CA 0.904 55.487 54.840 -0.430 0.000 0.749 99 L CB -0.704 40.973 42.059 -0.636 0.000 0.901 99 L HN 0.299 nan 8.230 nan 0.000 0.433 100 Y N 0.910 121.164 120.300 -0.076 0.000 2.453 100 Y HA 0.537 5.085 4.550 -0.002 0.000 0.326 100 Y C 0.415 176.308 175.900 -0.012 0.000 1.186 100 Y CA -1.214 56.882 58.100 -0.007 0.000 1.200 100 Y CB 0.798 39.282 38.460 0.040 0.000 1.247 100 Y HN 0.014 nan 8.280 nan 0.000 0.482 101 K N 0.722 121.239 120.400 0.195 0.000 2.439 101 K HA 0.743 5.061 4.320 -0.003 0.000 0.260 101 K C -1.456 175.209 176.600 0.109 0.000 1.032 101 K CA -0.873 55.480 56.287 0.109 0.000 0.882 101 K CB 2.884 35.424 32.500 0.066 0.000 1.420 101 K HN 0.868 nan 8.250 nan 0.000 0.455 102 E N -0.980 119.269 120.200 0.082 0.000 2.429 102 E HA 0.256 4.605 4.350 -0.003 0.000 0.280 102 E C -1.344 175.299 176.600 0.072 0.000 1.068 102 E CA -1.029 55.420 56.400 0.083 0.000 0.837 102 E CB 1.050 30.805 29.700 0.093 0.000 1.357 102 E HN 0.633 nan 8.360 nan 0.000 0.455 103 T N -0.574 114.029 114.554 0.081 0.000 2.771 103 T HA 0.428 4.776 4.350 -0.003 0.000 0.291 103 T C -0.439 174.317 174.700 0.093 0.000 0.954 103 T CA -0.823 61.321 62.100 0.074 0.000 1.045 103 T CB 0.149 69.063 68.868 0.077 0.000 0.917 103 T HN 0.467 nan 8.240 nan 0.000 0.484 104 N N 2.275 121.014 118.700 0.064 0.000 3.194 104 N HA 0.271 5.010 4.740 -0.003 0.000 0.271 104 N C -0.761 174.782 175.510 0.054 0.000 1.308 104 N CA -0.500 52.589 53.050 0.065 0.000 1.042 104 N CB 0.818 39.314 38.487 0.015 0.000 1.310 104 N HN 0.597 nan 8.380 nan 0.000 0.502 105 T N 1.526 116.144 114.554 0.107 0.000 2.817 105 T HA 0.324 4.673 4.350 -0.003 0.000 0.293 105 T C 0.198 174.986 174.700 0.147 0.000 0.964 105 T CA -0.225 61.931 62.100 0.092 0.000 1.085 105 T CB 0.919 69.852 68.868 0.108 0.000 0.921 105 T HN 0.118 nan 8.240 nan 0.000 0.502 106 I N 4.572 125.185 120.570 0.071 0.000 2.362 106 I HA 0.223 4.392 4.170 -0.003 0.000 0.289 106 I C 0.328 176.585 176.117 0.232 0.000 0.994 106 I CA -0.604 60.786 61.300 0.150 0.000 1.158 106 I CB 1.503 39.493 38.000 -0.016 0.000 1.315 106 I HN 0.513 nan 8.210 nan 0.000 0.451 107 L N 4.463 125.883 121.223 0.328 0.000 2.416 107 L HA 0.125 4.464 4.340 -0.003 0.000 0.216 107 L C 0.852 178.004 176.870 0.470 0.000 1.098 107 L CA 0.717 55.766 54.840 0.348 0.000 0.840 107 L CB -0.315 41.881 42.059 0.229 0.000 0.981 107 L HN 0.798 nan 8.230 nan 0.000 0.462 108 S N -3.001 113.018 115.700 0.532 0.000 2.567 108 S HA 0.527 4.996 4.470 -0.003 0.000 0.270 108 S C -2.069 172.965 174.600 0.723 0.000 1.152 108 S CA -0.810 57.714 58.200 0.540 0.000 0.835 108 S CB 1.519 64.914 63.200 0.325 0.000 1.115 108 S HN 0.078 nan 8.310 nan 0.000 0.459 109 W N 2.411 124.000 121.300 0.482 0.000 3.615 109 W HA 0.670 5.328 4.660 -0.003 0.000 0.319 109 W C -1.259 175.502 176.519 0.404 0.000 1.172 109 W CA -0.077 57.580 57.345 0.520 0.000 1.240 109 W CB 1.450 31.316 29.460 0.677 0.000 1.313 109 W HN 1.337 nan 8.180 nan 0.000 0.487 110 S N 4.448 120.265 115.700 0.195 0.000 2.632 110 S HA 0.917 5.386 4.470 -0.003 0.000 0.289 110 S C -1.573 172.756 174.600 -0.452 0.000 1.115 110 S CA -0.659 57.379 58.200 -0.270 0.000 0.889 110 S CB 2.867 66.007 63.200 -0.101 0.000 1.116 110 S HN 0.775 nan 8.310 nan 0.000 0.486 111 F N 0.147 119.447 119.950 -1.082 0.000 2.650 111 F HA 0.636 5.162 4.527 -0.002 0.000 0.310 111 F C -1.522 173.893 175.800 -0.643 0.000 1.112 111 F CA 0.013 57.470 58.000 -0.905 0.000 0.986 111 F CB 1.885 40.038 39.000 -1.412 0.000 1.285 111 F HN 0.794 nan 8.300 nan 0.000 0.440 112 T N 3.258 117.190 114.554 -1.036 0.000 2.916 112 T HA 0.574 4.922 4.350 -0.003 0.000 0.298 112 T C -1.483 172.756 174.700 -0.769 0.000 1.031 112 T CA -0.831 60.900 62.100 -0.614 0.000 0.993 112 T CB 1.637 70.337 68.868 -0.281 0.000 1.045 112 T HN 0.608 nan 8.240 nan 0.000 0.454 113 S N 2.356 117.816 115.700 -0.400 0.000 2.571 113 S HA 0.667 5.135 4.470 -0.003 0.000 0.284 113 S C -1.426 173.142 174.600 -0.053 0.000 1.128 113 S CA -0.802 57.298 58.200 -0.167 0.000 0.970 113 S CB 0.608 63.826 63.200 0.031 0.000 1.039 113 S HN 0.592 nan 8.310 nan 0.000 0.485 114 K N 2.754 123.137 120.400 -0.028 0.000 2.427 114 K HA 0.628 4.946 4.320 -0.003 0.000 0.252 114 K C -1.824 174.760 176.600 -0.026 0.000 0.931 114 K CA -0.848 55.417 56.287 -0.036 0.000 0.793 114 K CB 2.001 34.463 32.500 -0.064 0.000 1.211 114 K HN 0.406 nan 8.250 nan 0.000 0.426 115 L N 2.640 123.837 121.223 -0.043 0.000 2.404 115 L HA 0.342 4.680 4.340 -0.003 0.000 0.272 115 L C -1.075 175.760 176.870 -0.058 0.000 0.980 115 L CA -0.283 54.520 54.840 -0.062 0.000 0.836 115 L CB 1.562 43.547 42.059 -0.124 0.000 1.238 115 L HN 0.465 nan 8.230 nan 0.000 0.408 116 K N 2.897 123.265 120.400 -0.055 0.000 2.293 116 K HA 0.591 4.910 4.320 -0.003 0.000 0.267 116 K C -0.024 176.557 176.600 -0.032 0.000 1.010 116 K CA -0.286 55.968 56.287 -0.056 0.000 0.875 116 K CB 1.032 33.489 32.500 -0.072 0.000 1.106 116 K HN 0.734 nan 8.250 nan 0.000 0.450 117 S N 2.222 117.911 115.700 -0.018 0.000 2.646 117 S HA 0.061 4.529 4.470 -0.003 0.000 0.273 117 S C 0.558 175.165 174.600 0.010 0.000 1.168 117 S CA -0.460 57.740 58.200 0.001 0.000 1.013 117 S CB 0.425 63.634 63.200 0.016 0.000 1.098 117 S HN 0.743 nan 8.310 nan 0.000 0.544 118 N N 0.259 118.972 118.700 0.021 0.000 2.678 118 N HA 0.136 4.874 4.740 -0.003 0.000 0.223 118 N C -0.629 174.896 175.510 0.026 0.000 1.455 118 N CA -0.114 52.950 53.050 0.024 0.000 0.907 118 N CB -0.575 37.931 38.487 0.031 0.000 1.239 118 N HN 0.391 nan 8.380 nan 0.000 0.497 119 S N -1.856 113.859 115.700 0.025 0.000 2.607 119 S HA 0.344 4.813 4.470 -0.003 0.000 0.273 119 S C -0.781 173.843 174.600 0.039 0.000 1.148 119 S CA -1.049 57.170 58.200 0.033 0.000 0.833 119 S CB 1.237 64.461 63.200 0.040 0.000 1.130 119 S HN 0.213 nan 8.310 nan 0.000 0.470 120 T N 3.245 117.829 114.554 0.050 0.000 2.759 120 T HA 0.136 4.484 4.350 -0.003 0.000 0.273 120 T C 0.532 175.318 174.700 0.144 0.000 0.938 120 T CA 0.675 62.819 62.100 0.072 0.000 1.197 120 T CB -0.667 68.236 68.868 0.058 0.000 0.887 120 T HN 0.813 nan 8.240 nan 0.000 0.540 121 H N 1.585 120.655 119.070 0.000 0.000 2.903 121 H HA -0.128 4.427 4.556 -0.003 0.000 0.285 121 H C -0.534 174.796 175.328 0.003 0.000 1.231 121 H CA 0.543 56.590 56.048 -0.001 0.000 1.135 121 H CB -0.875 28.885 29.762 -0.002 0.000 1.328 121 H HN 0.585 nan 8.280 nan 0.000 0.388 122 E N 1.671 121.903 120.200 0.055 0.000 1.924 122 E HA 0.245 4.593 4.350 -0.003 0.000 0.261 122 E C 0.003 176.599 176.600 -0.006 0.000 1.088 122 E CA -0.073 56.358 56.400 0.052 0.000 0.909 122 E CB 0.554 30.284 29.700 0.050 0.000 1.112 122 E HN 0.269 nan 8.360 nan 0.000 0.425 123 T N 2.372 116.909 114.554 -0.029 0.000 2.797 123 T HA 0.406 4.755 4.350 -0.003 0.000 0.279 123 T C 0.049 174.748 174.700 -0.003 0.000 0.991 123 T CA -0.817 61.249 62.100 -0.056 0.000 0.979 123 T CB 0.932 69.716 68.868 -0.139 0.000 0.943 123 T HN 0.072 nan 8.240 nan 0.000 0.444 124 N N 1.391 120.092 118.700 0.001 0.000 2.405 124 N HA 0.791 5.530 4.740 -0.003 0.000 0.299 124 N C -0.977 174.545 175.510 0.021 0.000 1.075 124 N CA -0.504 52.566 53.050 0.035 0.000 0.884 124 N CB 1.764 40.286 38.487 0.057 0.000 1.194 124 N HN 0.860 nan 8.380 nan 0.000 0.491 125 A N 0.984 123.829 122.820 0.042 0.000 2.572 125 A HA 0.749 5.067 4.320 -0.003 0.000 0.295 125 A C -1.860 175.768 177.584 0.073 0.000 1.072 125 A CA -0.503 51.553 52.037 0.032 0.000 0.691 125 A CB 1.172 20.173 19.000 0.000 0.000 1.291 125 A HN 0.537 nan 8.150 nan 0.000 0.404 126 L N 1.269 122.537 121.223 0.075 0.000 2.431 126 L HA 0.868 5.207 4.340 -0.003 0.000 0.266 126 L C -1.148 175.765 176.870 0.072 0.000 0.978 126 L CA -0.091 54.822 54.840 0.122 0.000 0.822 126 L CB 2.083 44.265 42.059 0.206 0.000 1.310 126 L HN 0.985 nan 8.230 nan 0.000 0.409 127 H N 4.189 123.223 119.070 -0.061 0.000 2.947 127 H HA 0.680 5.235 4.556 -0.002 0.000 0.354 127 H C -1.941 173.279 175.328 -0.180 0.000 1.085 127 H CA -0.637 55.289 56.048 -0.203 0.000 1.253 127 H CB 1.282 30.937 29.762 -0.179 0.000 1.757 127 H HN 0.542 nan 8.280 nan 0.000 0.523 128 F N 3.380 122.686 119.950 -1.073 0.000 2.588 128 F HA 0.636 5.162 4.527 -0.002 0.000 0.310 128 F C -1.688 173.409 175.800 -1.173 0.000 1.082 128 F CA -1.396 55.944 58.000 -1.100 0.000 0.929 128 F CB 1.789 40.099 39.000 -1.149 0.000 1.254 128 F HN 0.598 nan 8.300 nan 0.000 0.455 129 M N 4.096 123.275 119.600 -0.700 0.000 2.271 129 M HA 0.611 5.089 4.480 -0.003 0.000 0.285 129 M C -2.543 173.476 176.300 -0.468 0.000 1.059 129 M CA -0.331 54.690 55.300 -0.465 0.000 0.940 129 M CB 1.648 34.111 32.600 -0.229 0.000 1.636 129 M HN 0.673 nan 8.290 nan 0.000 0.460 130 F N 3.871 123.802 119.950 -0.032 0.000 2.449 130 F HA 0.460 4.986 4.527 -0.002 0.000 0.342 130 F C 0.744 176.431 175.800 -0.188 0.000 1.127 130 F CA -0.575 57.293 58.000 -0.220 0.000 0.975 130 F CB 1.235 39.983 39.000 -0.420 0.000 1.146 130 F HN 0.625 nan 8.300 nan 0.000 0.444 131 N N 1.639 120.328 118.700 -0.018 0.000 2.227 131 N HA 0.033 4.772 4.740 -0.003 0.000 0.196 131 N C -0.656 174.857 175.510 0.006 0.000 1.142 131 N CA 0.301 53.371 53.050 0.033 0.000 0.887 131 N CB 0.773 39.288 38.487 0.046 0.000 1.022 131 N HN 0.777 nan 8.380 nan 0.000 0.500 132 Q N -0.710 119.010 119.800 -0.133 0.000 2.352 132 Q HA 0.395 4.734 4.340 -0.003 0.000 0.270 132 Q C -1.748 174.128 176.000 -0.206 0.000 1.006 132 Q CA -0.715 55.063 55.803 -0.043 0.000 0.880 132 Q CB 0.781 29.549 28.738 0.049 0.000 1.392 132 Q HN -0.159 nan 8.270 nan 0.000 0.401 133 F N 0.883 120.887 119.950 0.090 0.000 2.436 133 F HA 0.566 5.091 4.527 -0.003 0.000 0.340 133 F C 0.277 176.094 175.800 0.028 0.000 1.113 133 F CA -0.659 57.359 58.000 0.029 0.000 1.022 133 F CB 2.306 41.292 39.000 -0.024 0.000 1.128 133 F HN 0.532 nan 8.300 nan 0.000 0.466 134 S N 1.979 117.780 115.700 0.169 0.000 2.652 134 S HA 0.154 4.622 4.470 -0.003 0.000 0.270 134 S C 1.327 175.984 174.600 0.094 0.000 1.243 134 S CA -0.907 57.358 58.200 0.109 0.000 0.999 134 S CB 1.524 64.769 63.200 0.075 0.000 0.973 134 S HN 0.753 nan 8.310 nan 0.000 0.544 135 K N 0.638 121.077 120.400 0.065 0.000 2.063 135 K HA -0.163 4.155 4.320 -0.003 0.000 0.208 135 K C -0.063 176.558 176.600 0.035 0.000 1.048 135 K CA 1.633 57.947 56.287 0.045 0.000 0.928 135 K CB -0.035 32.485 32.500 0.033 0.000 0.713 135 K HN 0.553 nan 8.250 nan 0.000 0.442 136 D N 0.848 121.269 120.400 0.035 0.000 2.477 136 D HA 0.064 4.702 4.640 -0.003 0.000 0.239 136 D C -1.380 174.939 176.300 0.031 0.000 1.102 136 D CA -0.304 53.712 54.000 0.025 0.000 0.901 136 D CB 1.048 41.858 40.800 0.016 0.000 1.026 136 D HN -0.020 nan 8.370 nan 0.000 0.515 137 Q N 2.774 122.595 119.800 0.035 0.000 2.673 137 Q HA 0.187 4.526 4.340 -0.003 0.000 0.224 137 Q C 0.620 176.635 176.000 0.024 0.000 1.226 137 Q CA -0.124 55.702 55.803 0.038 0.000 1.019 137 Q CB 0.461 29.225 28.738 0.043 0.000 1.312 137 Q HN 0.304 nan 8.270 nan 0.000 0.566 138 K N 0.819 121.223 120.400 0.006 0.000 2.442 138 K HA -0.127 4.192 4.320 -0.003 0.000 0.198 138 K C 0.144 176.707 176.600 -0.063 0.000 1.044 138 K CA 1.251 57.521 56.287 -0.029 0.000 0.948 138 K CB 0.334 32.790 32.500 -0.074 0.000 0.762 138 K HN 0.564 nan 8.250 nan 0.000 0.472 139 D N -0.142 120.241 120.400 -0.028 0.000 2.340 139 D HA 0.035 4.674 4.640 -0.003 0.000 0.217 139 D C 0.197 176.485 176.300 -0.020 0.000 1.081 139 D CA 0.064 54.017 54.000 -0.078 0.000 0.842 139 D CB 0.070 40.858 40.800 -0.019 0.000 0.934 139 D HN 0.031 nan 8.370 nan 0.000 0.511 140 L N 0.369 121.620 121.223 0.048 0.000 2.354 140 L HA 0.489 4.827 4.340 -0.003 0.000 0.269 140 L C -0.380 176.510 176.870 0.033 0.000 1.005 140 L CA -1.109 53.751 54.840 0.033 0.000 0.819 140 L CB 2.646 44.705 42.059 0.001 0.000 1.311 140 L HN -0.188 nan 8.230 nan 0.000 0.423 141 I N 3.999 124.558 120.570 -0.019 0.000 2.307 141 I HA 0.292 4.461 4.170 -0.003 0.000 0.289 141 I C -0.468 175.626 176.117 -0.038 0.000 1.021 141 I CA -0.354 60.911 61.300 -0.059 0.000 1.224 141 I CB 1.079 38.993 38.000 -0.143 0.000 1.376 141 I HN 0.299 nan 8.210 nan 0.000 0.470 142 L N 7.277 128.479 121.223 -0.035 0.000 2.265 142 L HA 0.422 4.760 4.340 -0.003 0.000 0.288 142 L C -0.137 176.705 176.870 -0.046 0.000 1.058 142 L CA -0.392 54.421 54.840 -0.044 0.000 0.809 142 L CB 0.843 42.875 42.059 -0.046 0.000 1.179 142 L HN 0.589 nan 8.230 nan 0.000 0.429 143 Q N 1.698 121.469 119.800 -0.049 0.000 2.348 143 Q HA 0.641 4.979 4.340 -0.003 0.000 0.271 143 Q C 0.539 176.504 176.000 -0.059 0.000 1.067 143 Q CA -0.283 55.488 55.803 -0.053 0.000 0.839 143 Q CB 2.471 31.178 28.738 -0.051 0.000 1.354 143 Q HN 0.797 nan 8.270 nan 0.000 0.447 144 G N 1.784 110.549 108.800 -0.058 0.000 2.566 144 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.280 144 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.280 144 G C -0.062 174.806 174.900 -0.053 0.000 1.225 144 G CA 0.286 45.351 45.100 -0.059 0.000 0.966 144 G HN 0.785 nan 8.290 nan 0.000 0.560 145 D N 1.911 122.278 120.400 -0.054 0.000 2.349 145 D HA 0.361 4.999 4.640 -0.003 0.000 0.224 145 D C 1.519 177.786 176.300 -0.055 0.000 1.029 145 D CA 0.899 54.870 54.000 -0.049 0.000 0.879 145 D CB -0.282 40.491 40.800 -0.044 0.000 0.906 145 D HN 0.866 nan 8.370 nan 0.000 0.528 146 A N 1.262 124.042 122.820 -0.066 0.000 2.540 146 A HA 0.348 4.667 4.320 -0.003 0.000 0.239 146 A C 0.834 178.372 177.584 -0.075 0.000 1.061 146 A CA 0.279 52.267 52.037 -0.082 0.000 0.758 146 A CB 0.093 19.037 19.000 -0.095 0.000 0.991 146 A HN 0.195 nan 8.150 nan 0.000 0.502 147 T N -0.882 113.620 114.554 -0.087 0.000 2.868 147 T HA 0.793 5.141 4.350 -0.003 0.000 0.306 147 T C -0.393 174.250 174.700 -0.095 0.000 1.224 147 T CA -0.058 62.000 62.100 -0.070 0.000 1.012 147 T CB 1.578 70.419 68.868 -0.044 0.000 1.221 147 T HN 1.476 nan 8.240 nan 0.000 0.499 148 T N -2.641 111.876 114.554 -0.062 0.000 2.901 148 T HA 0.773 5.122 4.350 -0.003 0.000 0.293 148 T C 1.011 175.722 174.700 0.019 0.000 1.084 148 T CA -0.007 62.065 62.100 -0.047 0.000 1.008 148 T CB 1.231 70.091 68.868 -0.014 0.000 1.170 148 T HN 2.208 nan 8.240 nan 0.000 0.509 149 G N 0.986 109.827 108.800 0.069 0.000 2.279 149 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.223 149 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.223 149 G C 0.393 175.332 174.900 0.065 0.000 1.015 149 G CA 0.137 45.283 45.100 0.076 0.000 0.621 149 G HN 1.659 nan 8.290 nan 0.000 0.506 150 T N 1.256 115.837 114.554 0.046 0.000 3.121 150 T HA 0.429 4.777 4.350 -0.003 0.000 0.256 150 T C 0.412 175.149 174.700 0.063 0.000 0.942 150 T CA 0.609 62.735 62.100 0.043 0.000 1.158 150 T CB 0.214 69.098 68.868 0.025 0.000 0.963 150 T HN 0.632 nan 8.240 nan 0.000 0.660 151 D N 1.662 122.103 120.400 0.069 0.000 3.068 151 D HA -0.182 4.457 4.640 -0.003 0.000 0.218 151 D C 1.213 177.578 176.300 0.109 0.000 1.145 151 D CA 1.278 55.325 54.000 0.079 0.000 0.896 151 D CB -1.625 39.219 40.800 0.073 0.000 1.105 151 D HN 1.198 nan 8.370 nan 0.000 0.423 152 G N -0.554 108.323 108.800 0.130 0.000 2.148 152 G HA2 -0.328 3.631 3.960 -0.003 0.000 0.254 152 G HA3 -0.328 3.631 3.960 -0.003 0.000 0.254 152 G C 0.204 175.290 174.900 0.311 0.000 0.981 152 G CA 0.535 45.748 45.100 0.189 0.000 0.670 152 G HN 0.470 nan 8.290 nan 0.000 0.528 153 N N -0.800 118.039 118.700 0.232 0.000 2.525 153 N HA 0.705 5.443 4.740 -0.003 0.000 0.288 153 N C -0.653 174.821 175.510 -0.061 0.000 1.242 153 N CA -0.720 52.455 53.050 0.209 0.000 0.905 153 N CB 1.572 40.135 38.487 0.125 0.000 1.258 153 N HN 0.315 nan 8.380 nan 0.000 0.551 154 L N 1.068 122.070 121.223 -0.368 0.000 2.294 154 L HA 0.357 4.696 4.340 -0.003 0.000 0.283 154 L C -0.643 176.066 176.870 -0.268 0.000 1.015 154 L CA -0.328 54.172 54.840 -0.567 0.000 0.831 154 L CB 0.549 41.904 42.059 -1.172 0.000 1.217 154 L HN 0.273 nan 8.230 nan 0.000 0.420 155 E N 5.894 125.994 120.200 -0.167 0.000 2.089 155 E HA 0.163 4.511 4.350 -0.003 0.000 0.284 155 E C 0.781 177.315 176.600 -0.110 0.000 1.023 155 E CA -0.086 56.257 56.400 -0.094 0.000 0.819 155 E CB 1.592 31.262 29.700 -0.051 0.000 1.076 155 E HN 0.770 nan 8.360 nan 0.000 0.396 156 L N 1.719 122.879 121.223 -0.106 0.000 2.291 156 L HA -0.061 4.277 4.340 -0.003 0.000 0.214 156 L C 1.146 177.970 176.870 -0.077 0.000 1.120 156 L CA 0.975 55.749 54.840 -0.110 0.000 0.799 156 L CB -0.035 41.951 42.059 -0.121 0.000 0.925 156 L HN 0.432 nan 8.230 nan 0.000 0.446 157 T N -3.765 110.758 114.554 -0.052 0.000 2.906 157 T HA 0.430 4.779 4.350 -0.003 0.000 0.295 157 T C -0.083 174.601 174.700 -0.026 0.000 1.075 157 T CA -1.099 60.978 62.100 -0.038 0.000 1.005 157 T CB 1.864 70.716 68.868 -0.027 0.000 1.136 157 T HN -0.193 nan 8.240 nan 0.000 0.498 158 R N 0.722 121.208 120.500 -0.023 0.000 2.566 158 R HA 0.363 4.702 4.340 -0.003 0.000 0.273 158 R C -0.664 175.633 176.300 -0.005 0.000 0.981 158 R CA -0.043 56.048 56.100 -0.016 0.000 1.091 158 R CB -0.254 30.037 30.300 -0.016 0.000 0.924 158 R HN 0.595 nan 8.270 nan 0.000 0.411 159 V N 2.323 122.236 119.914 -0.002 0.000 2.733 159 V HA 0.157 4.276 4.120 -0.003 0.000 0.306 159 V C 0.420 176.518 176.094 0.008 0.000 1.084 159 V CA -0.928 61.377 62.300 0.008 0.000 0.905 159 V CB 2.069 33.899 31.823 0.013 0.000 1.010 159 V HN 0.974 nan 8.190 nan 0.000 0.424 160 S N 3.204 118.911 115.700 0.011 0.000 2.592 160 S HA 0.049 4.517 4.470 -0.003 0.000 0.256 160 S C 1.488 176.095 174.600 0.011 0.000 1.369 160 S CA 0.414 58.620 58.200 0.010 0.000 0.984 160 S CB 0.477 63.684 63.200 0.012 0.000 0.919 160 S HN 0.761 nan 8.310 nan 0.000 0.576 161 S N 1.654 117.360 115.700 0.010 0.000 2.434 161 S HA -0.228 4.240 4.470 -0.003 0.000 0.243 161 S C 1.060 175.669 174.600 0.015 0.000 1.045 161 S CA 2.045 60.252 58.200 0.012 0.000 1.019 161 S CB -0.909 62.297 63.200 0.011 0.000 0.811 161 S HN 0.972 nan 8.310 nan 0.000 0.485 162 N N -2.019 116.691 118.700 0.018 0.000 2.142 162 N HA 0.371 5.109 4.740 -0.003 0.000 0.233 162 N C 0.511 176.036 175.510 0.026 0.000 1.335 162 N CA 0.411 53.474 53.050 0.022 0.000 0.837 162 N CB 0.620 39.119 38.487 0.021 0.000 1.238 162 N HN 0.244 nan 8.380 nan 0.000 0.501 163 G N -0.936 107.880 108.800 0.026 0.000 2.672 163 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.197 163 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.197 163 G C -0.462 174.458 174.900 0.033 0.000 0.995 163 G CA -0.246 44.873 45.100 0.032 0.000 0.754 163 G HN 0.192 nan 8.290 nan 0.000 0.505 164 S N 4.126 119.843 115.700 0.028 0.000 2.455 164 S HA 0.496 4.965 4.470 -0.003 0.000 0.278 164 S C -1.886 172.731 174.600 0.029 0.000 1.216 164 S CA -0.602 57.616 58.200 0.030 0.000 1.055 164 S CB 1.531 64.746 63.200 0.026 0.000 0.939 164 S HN 0.373 nan 8.310 nan 0.000 0.494 165 P HA 0.117 nan 4.420 nan 0.000 0.272 165 P C -0.892 176.423 177.300 0.026 0.000 1.223 165 P CA -0.472 62.648 63.100 0.033 0.000 0.784 165 P CB 0.584 32.312 31.700 0.047 0.000 0.923 166 Q N 0.615 120.425 119.800 0.015 0.000 2.301 166 Q HA 0.528 4.866 4.340 -0.003 0.000 0.267 166 Q C 0.602 176.602 176.000 -0.001 0.000 1.035 166 Q CA -0.583 55.223 55.803 0.005 0.000 0.856 166 Q CB 1.980 30.715 28.738 -0.004 0.000 1.337 166 Q HN 0.553 nan 8.270 nan 0.000 0.450 167 G N -0.085 108.708 108.800 -0.011 0.000 2.580 167 G HA2 0.301 4.260 3.960 -0.003 0.000 0.278 167 G HA3 0.301 4.260 3.960 -0.003 0.000 0.278 167 G C -0.375 174.502 174.900 -0.039 0.000 1.212 167 G CA -0.415 44.668 45.100 -0.029 0.000 0.939 167 G HN 0.609 nan 8.290 nan 0.000 0.513 168 S N -1.431 114.237 115.700 -0.052 0.000 3.484 168 S HA -0.132 4.337 4.470 -0.003 0.000 0.384 168 S C 0.222 174.796 174.600 -0.043 0.000 0.932 168 S CA 1.019 59.188 58.200 -0.052 0.000 1.293 168 S CB -1.274 61.894 63.200 -0.054 0.000 0.919 168 S HN 1.129 nan 8.310 nan 0.000 0.540 169 S N 0.389 116.064 115.700 -0.041 0.000 2.549 169 S HA 0.828 5.296 4.470 -0.003 0.000 0.280 169 S C -0.619 173.952 174.600 -0.049 0.000 1.109 169 S CA -0.143 58.033 58.200 -0.041 0.000 0.905 169 S CB 1.720 64.901 63.200 -0.032 0.000 1.081 169 S HN 1.099 nan 8.310 nan 0.000 0.477 170 V N 0.872 120.752 119.914 -0.057 0.000 2.808 170 V HA 1.027 5.146 4.120 -0.003 0.000 0.308 170 V C 0.036 176.083 176.094 -0.077 0.000 1.099 170 V CA -0.367 61.890 62.300 -0.072 0.000 0.920 170 V CB 1.073 32.846 31.823 -0.083 0.000 1.014 170 V HN 1.145 nan 8.190 nan 0.000 0.425 171 G N 3.046 111.793 108.800 -0.088 0.000 2.718 171 G HA2 0.836 4.794 3.960 -0.003 0.000 0.295 171 G HA3 0.836 4.794 3.960 -0.003 0.000 0.295 171 G C -1.440 173.402 174.900 -0.098 0.000 1.421 171 G CA -1.065 43.982 45.100 -0.088 0.000 0.902 171 G HN 0.844 nan 8.290 nan 0.000 0.501 172 R N -0.830 119.622 120.500 -0.080 0.000 2.764 172 R HA 0.806 5.144 4.340 -0.003 0.000 0.270 172 R C -1.121 175.153 176.300 -0.044 0.000 1.014 172 R CA -0.850 55.225 56.100 -0.043 0.000 0.904 172 R CB 2.602 32.909 30.300 0.012 0.000 1.236 172 R HN 0.903 nan 8.270 nan 0.000 0.466 173 A N 1.998 124.792 122.820 -0.042 0.000 2.414 173 A HA 0.622 4.940 4.320 -0.003 0.000 0.286 173 A C -1.551 176.046 177.584 0.022 0.000 1.073 173 A CA -0.549 51.465 52.037 -0.038 0.000 0.727 173 A CB 0.681 19.620 19.000 -0.102 0.000 1.215 173 A HN 0.364 nan 8.150 nan 0.000 0.430 174 L N 1.902 123.157 121.223 0.054 0.000 2.334 174 L HA 0.606 4.944 4.340 -0.003 0.000 0.273 174 L C -0.128 176.825 176.870 0.138 0.000 1.013 174 L CA -0.470 54.409 54.840 0.064 0.000 0.816 174 L CB 1.207 43.244 42.059 -0.036 0.000 1.278 174 L HN 0.673 nan 8.230 nan 0.000 0.431 175 F N 0.880 120.833 119.950 0.006 0.000 2.484 175 F HA 0.063 4.589 4.527 -0.002 0.000 0.360 175 F C 1.089 176.852 175.800 -0.062 0.000 1.101 175 F CA 0.025 57.939 58.000 -0.143 0.000 1.251 175 F CB 0.457 39.218 39.000 -0.399 0.000 1.132 175 F HN 0.479 nan 8.300 nan 0.000 0.570 176 Y N 4.545 124.350 120.300 -0.825 0.000 2.081 176 Y HA -0.067 4.482 4.550 -0.003 0.000 0.280 176 Y C 1.313 176.943 175.900 -0.450 0.000 1.163 176 Y CA 1.634 59.390 58.100 -0.573 0.000 1.135 176 Y CB -0.670 37.461 38.460 -0.549 0.000 0.970 176 Y HN 0.584 nan 8.280 nan 0.000 0.498 177 A N 0.909 123.498 122.820 -0.385 0.000 2.388 177 A HA 0.369 4.688 4.320 -0.003 0.000 0.257 177 A C -2.394 175.301 177.584 0.186 0.000 1.095 177 A CA -1.290 50.764 52.037 0.029 0.000 0.791 177 A CB -0.388 18.712 19.000 0.166 0.000 1.029 177 A HN 0.186 nan 8.150 nan 0.000 0.489 178 P HA 0.350 nan 4.420 nan 0.000 0.274 178 P C -0.881 176.684 177.300 0.442 0.000 1.231 178 P CA -0.192 63.075 63.100 0.278 0.000 0.790 178 P CB 0.869 32.718 31.700 0.247 0.000 0.951 179 V N 1.849 121.973 119.914 0.351 0.000 2.495 179 V HA 0.197 4.316 4.120 -0.003 0.000 0.298 179 V C -0.052 175.992 176.094 -0.084 0.000 1.031 179 V CA -0.484 61.944 62.300 0.213 0.000 0.871 179 V CB 1.258 33.178 31.823 0.162 0.000 0.988 179 V HN 0.576 nan 8.190 nan 0.000 0.432 180 H N 3.906 122.635 119.070 -0.568 0.000 3.008 180 H HA 0.253 4.808 4.556 -0.002 0.000 0.268 180 H C 0.764 175.835 175.328 -0.429 0.000 1.323 180 H CA -0.490 54.921 56.048 -1.062 0.000 1.401 180 H CB 0.921 29.942 29.762 -1.236 0.000 1.556 180 H HN 0.648 nan 8.280 nan 0.000 0.502 181 I N 5.883 126.350 120.570 -0.172 0.000 2.761 181 I HA -0.031 4.138 4.170 -0.003 0.000 0.261 181 I C -0.094 176.119 176.117 0.160 0.000 1.198 181 I CA 0.468 61.798 61.300 0.052 0.000 1.482 181 I CB 0.120 38.208 38.000 0.146 0.000 1.100 181 I HN 0.545 nan 8.210 nan 0.000 0.445 182 W N -0.410 120.804 121.300 -0.144 0.000 3.146 182 W HA 0.588 5.247 4.660 -0.003 0.000 0.319 182 W C -1.184 175.201 176.519 -0.223 0.000 1.258 182 W CA -0.823 56.446 57.345 -0.127 0.000 1.189 182 W CB 0.569 30.035 29.460 0.010 0.000 1.412 182 W HN -0.148 nan 8.180 nan 0.000 0.567 183 E N 0.201 120.506 120.200 0.174 0.000 2.408 183 E HA 0.406 4.754 4.350 -0.003 0.000 0.275 183 E C -0.149 176.642 176.600 0.319 0.000 0.935 183 E CA -0.504 55.941 56.400 0.076 0.000 0.775 183 E CB 2.618 32.230 29.700 -0.148 0.000 1.277 183 E HN 0.312 nan 8.360 nan 0.000 0.455 184 S N 0.118 115.984 115.700 0.276 0.000 2.362 184 S HA -0.104 4.364 4.470 -0.003 0.000 0.221 184 S C 1.240 175.920 174.600 0.134 0.000 1.032 184 S CA 1.114 59.458 58.200 0.240 0.000 0.973 184 S CB -0.078 63.252 63.200 0.217 0.000 0.849 184 S HN 0.573 nan 8.310 nan 0.000 0.465 185 S N 1.447 117.207 115.700 0.100 0.000 2.815 185 S HA 0.625 5.094 4.470 -0.003 0.000 0.254 185 S C -0.003 174.624 174.600 0.046 0.000 1.197 185 S CA -0.536 57.704 58.200 0.066 0.000 1.216 185 S CB -0.277 62.959 63.200 0.059 0.000 0.871 185 S HN 0.402 nan 8.310 nan 0.000 0.473 186 A N 0.573 123.424 122.820 0.052 0.000 2.304 186 A HA 0.703 5.021 4.320 -0.003 0.000 0.323 186 A C 0.838 178.434 177.584 0.021 0.000 1.195 186 A CA -0.773 51.280 52.037 0.027 0.000 0.826 186 A CB 1.112 20.131 19.000 0.032 0.000 1.184 186 A HN 0.287 nan 8.150 nan 0.000 0.496 187 V N 2.291 122.206 119.914 0.002 0.000 2.379 187 V HA 0.008 4.126 4.120 -0.003 0.000 0.243 187 V C 0.397 176.480 176.094 -0.019 0.000 1.035 187 V CA 1.400 63.695 62.300 -0.009 0.000 1.035 187 V CB -0.088 31.725 31.823 -0.017 0.000 0.673 187 V HN 0.622 nan 8.190 nan 0.000 0.457 188 V N -0.336 119.563 119.914 -0.025 0.000 2.711 188 V HA 0.812 4.930 4.120 -0.003 0.000 0.304 188 V C -0.652 175.430 176.094 -0.021 0.000 1.097 188 V CA -0.424 61.855 62.300 -0.035 0.000 0.906 188 V CB 1.446 33.235 31.823 -0.057 0.000 1.015 188 V HN 0.240 nan 8.190 nan 0.000 0.427 189 A N 3.504 126.327 122.820 0.006 0.000 2.343 189 A HA 1.007 5.325 4.320 -0.003 0.000 0.316 189 A C -0.194 177.431 177.584 0.068 0.000 1.104 189 A CA -0.207 51.865 52.037 0.059 0.000 0.768 189 A CB 1.719 20.803 19.000 0.140 0.000 1.213 189 A HN 1.414 nan 8.150 nan 0.000 0.456 190 S N 0.912 116.655 115.700 0.071 0.000 2.550 190 S HA 0.891 5.359 4.470 -0.003 0.000 0.270 190 S C -0.829 173.832 174.600 0.101 0.000 1.145 190 S CA -0.662 57.555 58.200 0.028 0.000 0.852 190 S CB 1.315 64.458 63.200 -0.094 0.000 1.119 190 S HN 1.826 nan 8.310 nan 0.000 0.465 191 F N -0.816 119.148 119.950 0.023 0.000 2.645 191 F HA 0.911 5.437 4.527 -0.002 0.000 0.310 191 F C -1.241 174.476 175.800 -0.139 0.000 1.102 191 F CA -0.859 57.050 58.000 -0.152 0.000 0.952 191 F CB 1.396 40.352 39.000 -0.072 0.000 1.326 191 F HN 0.925 nan 8.300 nan 0.000 0.456 192 E N 2.029 122.189 120.200 -0.065 0.000 2.304 192 E HA 0.774 5.122 4.350 -0.003 0.000 0.277 192 E C -2.077 174.433 176.600 -0.151 0.000 0.898 192 E CA -1.237 55.115 56.400 -0.081 0.000 0.764 192 E CB 2.003 31.635 29.700 -0.112 0.000 1.216 192 E HN 1.123 nan 8.360 nan 0.000 0.419 193 A N 2.402 125.164 122.820 -0.096 0.000 2.355 193 A HA 0.850 5.169 4.320 -0.003 0.000 0.324 193 A C -0.706 176.768 177.584 -0.183 0.000 1.117 193 A CA -0.608 51.389 52.037 -0.067 0.000 0.785 193 A CB 2.032 20.892 19.000 -0.234 0.000 1.254 193 A HN 0.574 nan 8.150 nan 0.000 0.453 194 T N 1.489 116.074 114.554 0.051 0.000 2.993 194 T HA 0.661 5.010 4.350 -0.003 0.000 0.312 194 T C -1.165 173.780 174.700 0.409 0.000 1.115 194 T CA -0.197 61.909 62.100 0.010 0.000 1.027 194 T CB 0.861 69.650 68.868 -0.131 0.000 1.116 194 T HN 1.104 nan 8.240 nan 0.000 0.464 195 F N -0.752 119.309 119.950 0.186 0.000 2.628 195 F HA 0.741 5.267 4.527 -0.002 0.000 0.309 195 F C -0.299 175.640 175.800 0.232 0.000 1.108 195 F CA -1.158 57.005 58.000 0.272 0.000 0.971 195 F CB 0.877 40.017 39.000 0.234 0.000 1.279 195 F HN 0.540 nan 8.300 nan 0.000 0.441 196 T N 0.969 115.727 114.554 0.341 0.000 2.867 196 T HA 0.808 5.156 4.350 -0.003 0.000 0.282 196 T C -0.839 174.036 174.700 0.292 0.000 1.000 196 T CA -0.478 61.689 62.100 0.111 0.000 1.042 196 T CB 1.352 70.257 68.868 0.060 0.000 0.973 196 T HN 0.861 nan 8.240 nan 0.000 0.465 197 F N 1.057 121.117 119.950 0.182 0.000 2.640 197 F HA 0.863 5.388 4.527 -0.003 0.000 0.324 197 F C -1.572 174.344 175.800 0.194 0.000 1.077 197 F CA -2.037 56.095 58.000 0.219 0.000 0.965 197 F CB 1.488 40.654 39.000 0.276 0.000 1.351 197 F HN 0.578 nan 8.300 nan 0.000 0.487 198 L N 3.158 124.630 121.223 0.416 0.000 2.529 198 L HA 0.549 4.888 4.340 -0.003 0.000 0.260 198 L C -1.626 175.445 176.870 0.335 0.000 0.997 198 L CA -0.767 54.260 54.840 0.311 0.000 0.885 198 L CB 0.929 43.099 42.059 0.186 0.000 1.185 198 L HN 0.685 nan 8.230 nan 0.000 0.442 199 I N 4.356 125.181 120.570 0.424 0.000 2.315 199 I HA 0.386 4.555 4.170 -0.003 0.000 0.291 199 I C 0.002 176.242 176.117 0.205 0.000 1.006 199 I CA -0.310 61.172 61.300 0.304 0.000 1.265 199 I CB 1.078 39.287 38.000 0.348 0.000 1.387 199 I HN 0.543 nan 8.210 nan 0.000 0.475 200 K N 4.455 124.941 120.400 0.144 0.000 2.427 200 K HA 0.513 4.832 4.320 -0.003 0.000 0.252 200 K C -1.237 175.413 176.600 0.082 0.000 0.931 200 K CA -0.464 55.884 56.287 0.101 0.000 0.793 200 K CB 2.090 34.644 32.500 0.091 0.000 1.211 200 K HN 0.488 nan 8.250 nan 0.000 0.426 201 S N 4.878 120.618 115.700 0.067 0.000 2.707 201 S HA 0.349 4.818 4.470 -0.003 0.000 0.312 201 S C -1.705 172.931 174.600 0.060 0.000 1.116 201 S CA -1.917 56.324 58.200 0.068 0.000 1.078 201 S CB 1.227 64.467 63.200 0.067 0.000 0.997 201 S HN 0.564 nan 8.310 nan 0.000 0.477 202 P HA -0.134 nan 4.420 nan 0.000 0.214 202 P C -0.158 177.173 177.300 0.051 0.000 1.169 202 P CA 1.288 64.418 63.100 0.050 0.000 0.908 202 P CB -0.383 31.346 31.700 0.049 0.000 0.791 203 D N -0.099 120.341 120.400 0.066 0.000 2.339 203 D HA 0.003 4.642 4.640 -0.003 0.000 0.245 203 D C 0.530 176.875 176.300 0.076 0.000 1.115 203 D CA -0.315 53.727 54.000 0.069 0.000 0.917 203 D CB 0.684 41.540 40.800 0.093 0.000 1.192 203 D HN -0.028 nan 8.370 nan 0.000 0.428 204 S N 0.295 116.034 115.700 0.065 0.000 2.942 204 S HA -0.098 4.370 4.470 -0.003 0.000 0.244 204 S C -0.342 174.324 174.600 0.111 0.000 1.011 204 S CA -0.136 58.101 58.200 0.062 0.000 1.102 204 S CB -1.018 62.205 63.200 0.038 0.000 0.812 204 S HN 0.372 nan 8.310 nan 0.000 0.486 205 H N 1.729 120.780 119.070 -0.032 0.000 2.953 205 H HA 0.448 5.002 4.556 -0.003 0.000 0.290 205 H C -2.648 172.670 175.328 -0.017 0.000 1.113 205 H CA -1.504 54.492 56.048 -0.086 0.000 1.454 205 H CB 1.361 31.000 29.762 -0.205 0.000 1.525 205 H HN 0.240 nan 8.280 nan 0.000 0.505 206 P HA 0.652 nan 4.420 nan 0.000 0.283 206 P C -1.336 176.017 177.300 0.089 0.000 1.271 206 P CA -0.775 62.337 63.100 0.022 0.000 0.841 206 P CB 2.464 34.173 31.700 0.015 0.000 1.122 207 A N 0.673 123.576 122.820 0.137 0.000 2.596 207 A HA 0.410 4.728 4.320 -0.003 0.000 0.305 207 A C -0.903 176.738 177.584 0.094 0.000 1.032 207 A CA -0.357 51.774 52.037 0.157 0.000 0.776 207 A CB 0.083 19.166 19.000 0.138 0.000 1.253 207 A HN 0.421 nan 8.150 nan 0.000 0.402 208 D N -0.117 120.328 120.400 0.074 0.000 2.448 208 D HA 0.464 5.103 4.640 -0.003 0.000 0.256 208 D C 0.624 176.981 176.300 0.096 0.000 1.108 208 D CA 1.306 55.360 54.000 0.090 0.000 0.848 208 D CB 1.254 42.077 40.800 0.038 0.000 1.281 208 D HN 1.560 nan 8.370 nan 0.000 0.509 209 G N 0.034 108.876 108.800 0.071 0.000 2.369 209 G HA2 0.209 4.168 3.960 -0.003 0.000 0.307 209 G HA3 0.209 4.168 3.960 -0.003 0.000 0.307 209 G C -1.784 173.120 174.900 0.007 0.000 1.327 209 G CA -0.966 44.170 45.100 0.061 0.000 0.963 209 G HN 0.015 nan 8.290 nan 0.000 0.590 210 I N 0.206 120.761 120.570 -0.026 0.000 2.730 210 I HA 0.755 4.923 4.170 -0.003 0.000 0.298 210 I C 0.261 176.341 176.117 -0.062 0.000 1.089 210 I CA -1.001 60.254 61.300 -0.074 0.000 1.041 210 I CB 2.203 40.135 38.000 -0.114 0.000 1.235 210 I HN 1.120 nan 8.210 nan 0.000 0.423 211 A N 4.399 127.178 122.820 -0.069 0.000 2.486 211 A HA 0.720 5.038 4.320 -0.003 0.000 0.300 211 A C -1.625 175.981 177.584 0.037 0.000 1.048 211 A CA -0.406 51.640 52.037 0.014 0.000 0.696 211 A CB 1.531 20.535 19.000 0.007 0.000 1.278 211 A HN 0.576 nan 8.150 nan 0.000 0.405 212 F N 3.328 123.286 119.950 0.013 0.000 2.415 212 F HA 0.757 5.283 4.527 -0.002 0.000 0.348 212 F C -0.870 175.024 175.800 0.156 0.000 1.119 212 F CA -1.262 56.728 58.000 -0.018 0.000 1.069 212 F CB 0.719 39.790 39.000 0.118 0.000 1.124 212 F HN 0.590 nan 8.300 nan 0.000 0.472 213 F N 5.234 124.632 119.950 -0.919 0.000 2.629 213 F HA 0.843 5.369 4.527 -0.003 0.000 0.316 213 F C -1.879 173.490 175.800 -0.718 0.000 1.081 213 F CA -1.902 55.702 58.000 -0.660 0.000 0.954 213 F CB 1.134 39.907 39.000 -0.378 0.000 1.337 213 F HN 0.271 nan 8.300 nan 0.000 0.474 214 I N 2.058 122.458 120.570 -0.284 0.000 2.545 214 I HA 0.673 4.841 4.170 -0.003 0.000 0.292 214 I C -0.697 175.423 176.117 0.006 0.000 1.040 214 I CA -0.512 60.635 61.300 -0.255 0.000 1.068 214 I CB 2.237 40.132 38.000 -0.175 0.000 1.251 214 I HN 0.948 nan 8.210 nan 0.000 0.424 215 S N 3.601 119.307 115.700 0.010 0.000 2.688 215 S HA 0.468 4.937 4.470 -0.003 0.000 0.275 215 S C -1.210 173.425 174.600 0.059 0.000 1.175 215 S CA -1.169 57.081 58.200 0.083 0.000 0.818 215 S CB 1.374 64.676 63.200 0.169 0.000 1.157 215 S HN 0.643 nan 8.310 nan 0.000 0.482 216 N N 0.451 119.190 118.700 0.064 0.000 2.453 216 N HA 0.142 4.880 4.740 -0.003 0.000 0.253 216 N C 1.223 176.756 175.510 0.039 0.000 1.252 216 N CA -0.402 52.684 53.050 0.060 0.000 0.917 216 N CB 0.276 38.794 38.487 0.052 0.000 1.117 216 N HN 0.699 nan 8.380 nan 0.000 0.442 217 I N -0.036 120.556 120.570 0.036 0.000 2.248 217 I HA -0.306 3.862 4.170 -0.003 0.000 0.248 217 I C 1.476 177.576 176.117 -0.027 0.000 1.107 217 I CA 1.635 62.938 61.300 0.004 0.000 1.373 217 I CB -0.442 37.557 38.000 -0.002 0.000 1.055 217 I HN 0.633 nan 8.210 nan 0.000 0.418 218 D N 0.281 120.668 120.400 -0.021 0.000 2.325 218 D HA -0.021 4.617 4.640 -0.003 0.000 0.225 218 D C 0.888 177.170 176.300 -0.029 0.000 1.096 218 D CA 0.001 53.980 54.000 -0.036 0.000 0.844 218 D CB -0.077 40.703 40.800 -0.033 0.000 0.925 218 D HN 0.127 nan 8.370 nan 0.000 0.513 219 S N 0.588 116.282 115.700 -0.010 0.000 2.558 219 S HA 0.214 4.683 4.470 -0.003 0.000 0.291 219 S C 0.156 174.738 174.600 -0.031 0.000 1.306 219 S CA -0.108 58.084 58.200 -0.013 0.000 1.056 219 S CB 0.294 63.514 63.200 0.032 0.000 0.836 219 S HN 0.466 nan 8.310 nan 0.000 0.504 220 S N 4.015 119.678 115.700 -0.062 0.000 2.607 220 S HA 0.534 5.002 4.470 -0.003 0.000 0.273 220 S C -0.523 174.009 174.600 -0.112 0.000 1.148 220 S CA -1.098 57.058 58.200 -0.074 0.000 0.833 220 S CB 0.494 63.656 63.200 -0.062 0.000 1.130 220 S HN 0.710 nan 8.310 nan 0.000 0.470 221 I N 2.294 122.794 120.570 -0.116 0.000 2.752 221 I HA 0.140 4.308 4.170 -0.003 0.000 0.286 221 I C -2.074 173.974 176.117 -0.114 0.000 1.180 221 I CA -1.102 60.114 61.300 -0.139 0.000 1.404 221 I CB -0.451 37.479 38.000 -0.118 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 -0.176 177.084 177.300 -0.066 0.000 1.208 222 P CA -0.153 62.895 63.100 -0.087 0.000 0.777 222 P CB 0.512 32.159 31.700 -0.089 0.000 0.875 223 S N 1.596 117.268 115.700 -0.046 0.000 2.516 223 S HA 0.350 4.819 4.470 -0.003 0.000 0.282 223 S C 1.260 175.839 174.600 -0.034 0.000 1.286 223 S CA 0.632 58.809 58.200 -0.039 0.000 1.066 223 S CB -1.310 61.873 63.200 -0.030 0.000 0.884 223 S HN 0.883 nan 8.310 nan 0.000 0.491 224 G N 3.554 112.331 108.800 -0.038 0.000 2.249 224 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.273 224 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.273 224 G C 0.458 175.338 174.900 -0.034 0.000 1.036 224 G CA 0.545 45.625 45.100 -0.034 0.000 0.824 224 G HN 1.500 nan 8.290 nan 0.000 0.504 225 S N -0.468 115.205 115.700 -0.045 0.000 2.763 225 S HA 0.398 4.867 4.470 -0.003 0.000 0.237 225 S C 1.176 175.746 174.600 -0.051 0.000 0.966 225 S CA 0.672 58.845 58.200 -0.045 0.000 1.017 225 S CB -0.069 63.086 63.200 -0.075 0.000 0.780 225 S HN 1.235 nan 8.310 nan 0.000 0.476 226 T N -1.516 113.009 114.554 -0.048 0.000 2.732 226 T HA 0.631 4.980 4.350 -0.003 0.000 0.287 226 T C 1.357 176.032 174.700 -0.042 0.000 0.993 226 T CA -0.092 61.978 62.100 -0.051 0.000 0.966 226 T CB -0.115 68.721 68.868 -0.052 0.000 1.047 226 T HN 1.062 nan 8.240 nan 0.000 0.527 227 G N 1.804 110.576 108.800 -0.046 0.000 2.611 227 G HA2 -0.427 3.532 3.960 -0.003 0.000 0.301 227 G HA3 -0.427 3.532 3.960 -0.003 0.000 0.301 227 G C 0.893 175.783 174.900 -0.018 0.000 1.233 227 G CA 1.198 46.269 45.100 -0.048 0.000 0.993 227 G HN 1.257 nan 8.290 nan 0.000 0.553 228 R N 0.537 121.032 120.500 -0.008 0.000 2.211 228 R HA 0.085 4.423 4.340 -0.003 0.000 0.240 228 R C 2.336 178.673 176.300 0.062 0.000 1.144 228 R CA 2.121 58.245 56.100 0.041 0.000 0.992 228 R CB -0.460 29.868 30.300 0.047 0.000 0.869 228 R HN 0.496 nan 8.270 nan 0.000 0.462 229 L N 1.208 122.460 121.223 0.048 0.000 2.591 229 L HA 0.182 4.520 4.340 -0.003 0.000 0.228 229 L C 0.534 177.443 176.870 0.065 0.000 1.133 229 L CA 0.008 54.905 54.840 0.095 0.000 0.880 229 L CB -0.278 41.827 42.059 0.077 0.000 1.033 229 L HN 0.237 nan 8.230 nan 0.000 0.450 230 L N 0.543 121.772 121.223 0.010 0.000 3.970 230 L HA -0.303 4.035 4.340 -0.003 0.000 0.425 230 L C 1.212 177.991 176.870 -0.152 0.000 1.162 230 L CA 0.455 55.265 54.840 -0.050 0.000 0.968 230 L CB -2.488 39.559 42.059 -0.020 0.000 1.896 230 L HN 0.558 nan 8.230 nan 0.000 1.006 231 G N -1.096 107.614 108.800 -0.151 0.000 2.203 231 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.263 231 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.263 231 G C 0.681 175.351 174.900 -0.383 0.000 1.012 231 G CA 0.707 45.674 45.100 -0.223 0.000 0.749 231 G HN 0.488 nan 8.290 nan 0.000 0.512 232 L N -2.566 118.389 121.223 -0.447 0.000 2.526 232 L HA 0.466 4.804 4.340 -0.003 0.000 0.210 232 L C 0.751 177.088 176.870 -0.889 0.000 1.048 232 L CA 0.152 54.489 54.840 -0.838 0.000 0.852 232 L CB 0.179 41.538 42.059 -1.168 0.000 1.128 232 L HN 0.132 nan 8.230 nan 0.000 0.482 233 F N 0.129 120.000 119.950 -0.131 0.000 2.522 233 F HA 0.399 4.925 4.527 -0.002 0.000 0.324 233 F C -1.586 174.170 175.800 -0.073 0.000 1.077 233 F CA -2.138 55.808 58.000 -0.089 0.000 0.944 233 F CB 0.496 39.457 39.000 -0.065 0.000 1.175 233 F HN -0.282 nan 8.300 nan 0.000 0.468 234 P HA -0.015 nan 4.420 nan 0.000 0.225 234 P C -0.682 176.648 177.300 0.050 0.000 1.156 234 P CA 1.113 64.243 63.100 0.050 0.000 0.787 234 P CB 0.220 31.939 31.700 0.032 0.000 0.802 235 D N -2.257 118.185 120.400 0.071 0.000 2.677 235 D HA 0.430 5.068 4.640 -0.003 0.000 0.298 235 D C -0.273 176.033 176.300 0.010 0.000 1.250 235 D CA -0.918 53.101 54.000 0.030 0.000 0.888 235 D CB -0.005 40.802 40.800 0.012 0.000 1.397 235 D HN -0.178 nan 8.370 nan 0.000 0.461 236 A N -0.412 122.397 122.820 -0.018 0.000 2.379 236 A HA 0.225 4.544 4.320 -0.003 0.000 0.236 236 A C 0.280 177.816 177.584 -0.080 0.000 1.272 236 A CA -0.402 51.604 52.037 -0.052 0.000 0.886 236 A CB -1.293 17.690 19.000 -0.029 0.000 0.962 236 A HN 0.472 nan 8.150 nan 0.000 0.504 237 N N 0.000 118.658 118.700 -0.070 0.000 1.763 237 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 237 N CA 0.000 53.008 53.050 -0.071 0.000 0.885 237 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667