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 1r8q_1_B DATA FIRST_RESID 2 DATA SEQUENCE GNIFANLFKG LFGKKEMRIL MVGLDAAGKT TILYKLKLGE IVTTIPTIGF DATA SEQUENCE NVETVEYKNI SFTVWDVGGQ DKIRPLWRHY FQNTQGLIFV VDSNDRERVN DATA SEQUENCE EAREELMRML AEDELRDAVL LVFANKQDLP NAMNAAEITD KLGLHSLRHR DATA SEQUENCE NWYIQATCAT SGDGLYEGLD WLSNQLRNQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.921 3.960 -0.065 0.000 0.244 2 G C 0.000 174.901 174.900 0.001 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 3 N N 1.498 120.182 118.700 -0.027 0.000 2.216 3 N HA 0.155 4.856 4.740 -0.065 0.000 0.282 3 N C 1.439 176.877 175.510 -0.119 0.000 0.914 3 N CA 1.376 54.411 53.050 -0.024 0.000 0.805 3 N CB 0.200 38.706 38.487 0.032 0.000 1.883 3 N HN 1.308 nan 8.380 nan 0.000 0.871 4 I N -4.016 116.469 120.570 -0.143 0.000 3.938 4 I HA -0.194 3.937 4.170 -0.065 0.000 0.249 4 I C 0.117 176.151 176.117 -0.139 0.000 0.441 4 I CA 0.638 61.828 61.300 -0.184 0.000 1.209 4 I CB -1.226 36.587 38.000 -0.312 0.000 3.788 4 I HN -0.001 nan 8.210 nan 0.000 1.107 5 F N 2.584 122.538 119.950 0.007 0.000 2.128 5 F HA 0.371 4.854 4.527 -0.073 0.000 0.295 5 F C 2.939 178.575 175.800 -0.273 0.000 1.100 5 F CA 2.185 60.157 58.000 -0.046 0.000 1.260 5 F CB -1.123 37.887 39.000 0.018 0.000 1.009 5 F HN 0.372 nan 8.300 nan 0.000 0.476 6 A N 0.480 123.000 122.820 -0.501 0.000 1.978 6 A HA -0.214 4.067 4.320 -0.065 0.000 0.220 6 A C 1.994 179.520 177.584 -0.097 0.000 1.170 6 A CA 2.003 53.668 52.037 -0.620 0.000 0.636 6 A CB -0.816 17.910 19.000 -0.457 0.000 0.810 6 A HN 0.382 nan 8.150 nan 0.000 0.448 7 N N 0.013 118.667 118.700 -0.077 0.000 2.396 7 N HA -0.018 4.683 4.740 -0.065 0.000 0.180 7 N C 1.441 176.904 175.510 -0.078 0.000 1.028 7 N CA 0.781 53.806 53.050 -0.041 0.000 0.893 7 N CB -0.463 38.005 38.487 -0.032 0.000 0.967 7 N HN 0.520 nan 8.380 nan 0.000 0.440 8 L N -0.571 120.557 121.223 -0.160 0.000 2.265 8 L HA -0.070 4.231 4.340 -0.065 0.000 0.215 8 L C 0.626 177.140 176.870 -0.593 0.000 1.117 8 L CA 0.958 55.537 54.840 -0.434 0.000 0.782 8 L CB -0.269 41.361 42.059 -0.716 0.000 0.914 8 L HN 0.049 nan 8.230 nan 0.000 0.441 9 F N -1.045 118.877 119.950 -0.046 0.000 2.668 9 F HA 0.133 4.621 4.527 -0.066 0.000 0.297 9 F C 1.809 177.579 175.800 -0.050 0.000 1.124 9 F CA -0.288 57.699 58.000 -0.022 0.000 1.353 9 F CB -0.323 38.733 39.000 0.094 0.000 0.992 9 F HN -0.172 nan 8.300 nan 0.000 0.524 10 K N 0.590 121.001 120.400 0.019 0.000 2.034 10 K HA -0.162 4.119 4.320 -0.065 0.000 0.214 10 K C 2.015 178.598 176.600 -0.029 0.000 1.051 10 K CA 1.569 57.855 56.287 -0.001 0.000 0.931 10 K CB -0.571 31.911 32.500 -0.031 0.000 0.715 10 K HN 0.393 nan 8.250 nan 0.000 0.446 11 G N 0.326 109.076 108.800 -0.083 0.000 3.518 11 G HA2 0.109 4.031 3.960 -0.065 0.000 0.273 11 G HA3 0.109 4.031 3.960 -0.065 0.000 0.273 11 G C -0.016 174.723 174.900 -0.269 0.000 1.199 11 G CA -0.311 44.716 45.100 -0.122 0.000 0.899 11 G HN 0.022 nan 8.290 nan 0.000 0.533 12 L N 2.501 123.554 121.223 -0.283 0.000 2.399 12 L HA 0.274 4.575 4.340 -0.065 0.000 0.257 12 L C 0.112 176.688 176.870 -0.489 0.000 1.236 12 L CA -0.725 53.760 54.840 -0.592 0.000 1.144 12 L CB -1.751 40.147 42.059 -0.270 0.000 1.379 12 L HN 0.410 nan 8.230 nan 0.000 0.414 13 F N -0.392 119.573 119.950 0.026 0.000 1.954 13 F HA -0.194 4.333 4.527 0.000 0.000 0.188 13 F C 1.557 177.369 175.800 0.021 0.000 0.998 13 F CA 0.128 58.138 58.000 0.017 0.000 0.636 13 F CB -1.745 37.259 39.000 0.006 0.000 0.565 13 F HN 0.548 nan 8.300 nan 0.000 0.709 14 G N 1.948 110.835 108.800 0.145 0.000 2.527 14 G HA2 0.178 4.099 3.960 -0.065 0.000 0.288 14 G HA3 0.178 4.099 3.960 -0.065 0.000 0.288 14 G C 0.619 175.591 174.900 0.119 0.000 0.651 14 G CA 0.551 45.715 45.100 0.105 0.000 2.096 14 G HN 0.829 nan 8.290 nan 0.000 0.520 15 K N 0.419 120.909 120.400 0.150 0.000 2.836 15 K HA 0.168 4.449 4.320 -0.065 0.000 0.269 15 K C 0.295 176.960 176.600 0.109 0.000 2.221 15 K CA 0.182 56.545 56.287 0.126 0.000 1.199 15 K CB -0.064 32.518 32.500 0.137 0.000 2.572 15 K HN 0.261 nan 8.250 nan 0.000 0.395 16 K N 2.309 122.797 120.400 0.146 0.000 2.316 16 K HA 0.269 4.550 4.320 -0.065 0.000 0.289 16 K C -0.698 175.952 176.600 0.083 0.000 1.070 16 K CA -0.302 56.039 56.287 0.090 0.000 0.928 16 K CB 1.096 33.637 32.500 0.068 0.000 1.039 16 K HN 0.123 nan 8.250 nan 0.000 0.480 17 E N 4.134 124.358 120.200 0.040 0.000 2.415 17 E HA 0.005 4.316 4.350 -0.065 0.000 0.263 17 E C -0.270 176.323 176.600 -0.013 0.000 0.995 17 E CA 0.434 56.842 56.400 0.012 0.000 0.915 17 E CB 0.666 30.368 29.700 0.003 0.000 0.951 17 E HN 0.527 nan 8.360 nan 0.000 0.449 18 M N 3.192 122.763 119.600 -0.047 0.000 2.311 18 M HA 0.382 4.823 4.480 -0.065 0.000 0.325 18 M C -0.168 176.027 176.300 -0.174 0.000 1.061 18 M CA -0.479 54.768 55.300 -0.089 0.000 0.957 18 M CB 1.951 34.501 32.600 -0.083 0.000 1.646 18 M HN 0.166 nan 8.290 nan 0.000 0.434 19 R N 2.666 123.061 120.500 -0.174 0.000 2.494 19 R HA 0.707 5.008 4.340 -0.065 0.000 0.305 19 R C -1.118 175.025 176.300 -0.261 0.000 0.959 19 R CA -0.730 55.242 56.100 -0.213 0.000 0.864 19 R CB 2.097 32.319 30.300 -0.130 0.000 1.159 19 R HN 0.530 nan 8.270 nan 0.000 0.446 20 I N 4.736 125.085 120.570 -0.369 0.000 2.436 20 I HA 0.358 4.489 4.170 -0.065 0.000 0.289 20 I C -0.214 175.806 176.117 -0.162 0.000 1.010 20 I CA -0.694 60.417 61.300 -0.315 0.000 1.098 20 I CB 1.561 39.220 38.000 -0.569 0.000 1.266 20 I HN 0.481 nan 8.210 nan 0.000 0.434 21 L N 5.928 127.091 121.223 -0.101 0.000 2.322 21 L HA 0.578 4.879 4.340 -0.065 0.000 0.279 21 L C -0.075 176.807 176.870 0.019 0.000 1.036 21 L CA -0.474 54.341 54.840 -0.042 0.000 0.807 21 L CB 1.960 43.933 42.059 -0.143 0.000 1.226 21 L HN 0.533 nan 8.230 nan 0.000 0.433 22 M N 3.842 123.482 119.600 0.066 0.000 2.167 22 M HA 0.624 5.065 4.480 -0.065 0.000 0.333 22 M C -1.593 174.727 176.300 0.034 0.000 1.030 22 M CA -0.416 54.922 55.300 0.064 0.000 0.963 22 M CB 1.555 34.205 32.600 0.083 0.000 1.589 22 M HN 0.361 nan 8.290 nan 0.000 0.431 23 V N 3.151 123.064 119.914 -0.001 0.000 3.102 23 V HA 1.040 5.121 4.120 -0.065 0.000 0.312 23 V C 0.046 175.955 176.094 -0.308 0.000 1.135 23 V CA -0.412 61.870 62.300 -0.030 0.000 1.022 23 V CB 2.197 34.086 31.823 0.110 0.000 1.056 23 V HN 1.044 nan 8.190 nan 0.000 0.436 24 G N 0.588 109.192 108.800 -0.326 0.000 2.347 24 G HA2 0.334 4.255 3.960 -0.065 0.000 0.303 24 G HA3 0.334 4.255 3.960 -0.065 0.000 0.303 24 G C -1.559 173.213 174.900 -0.213 0.000 1.481 24 G CA -1.040 43.704 45.100 -0.593 0.000 0.914 24 G HN 0.648 nan 8.290 nan 0.000 0.638 25 L N 0.784 121.923 121.223 -0.140 0.000 2.482 25 L HA 0.186 4.487 4.340 -0.065 0.000 0.273 25 L C 0.381 177.221 176.870 -0.050 0.000 1.228 25 L CA -0.581 54.242 54.840 -0.027 0.000 0.827 25 L CB 0.190 42.261 42.059 0.020 0.000 1.099 25 L HN 0.463 nan 8.230 nan 0.000 0.494 26 D N 1.632 122.020 120.400 -0.021 0.000 2.583 26 D HA 0.140 4.741 4.640 -0.065 0.000 0.232 26 D C 0.876 177.157 176.300 -0.031 0.000 1.128 26 D CA 1.309 55.293 54.000 -0.026 0.000 0.859 26 D CB 0.707 41.502 40.800 -0.009 0.000 1.169 26 D HN 0.779 nan 8.370 nan 0.000 0.481 27 A N 1.879 124.674 122.820 -0.042 0.000 3.250 27 A HA -0.236 4.045 4.320 -0.065 0.000 0.256 27 A C 1.793 179.349 177.584 -0.046 0.000 1.231 27 A CA 1.379 53.393 52.037 -0.038 0.000 1.193 27 A CB -1.878 17.109 19.000 -0.021 0.000 1.149 27 A HN 0.735 nan 8.150 nan 0.000 0.930 28 A N -1.254 121.526 122.820 -0.067 0.000 1.969 28 A HA 0.423 4.705 4.320 -0.065 0.000 0.218 28 A C 2.615 180.155 177.584 -0.073 0.000 1.169 28 A CA 2.444 54.435 52.037 -0.077 0.000 0.635 28 A CB -0.499 18.420 19.000 -0.134 0.000 0.810 28 A HN 2.736 nan 8.150 nan 0.000 0.445 29 G N -1.814 106.935 108.800 -0.085 0.000 2.234 29 G HA2 -0.137 3.784 3.960 -0.065 0.000 0.153 29 G HA3 -0.137 3.784 3.960 -0.065 0.000 0.153 29 G C 0.796 175.626 174.900 -0.117 0.000 1.013 29 G CA 0.470 45.516 45.100 -0.091 0.000 0.712 29 G HN 0.417 nan 8.290 nan 0.000 0.491 30 K N 0.195 120.521 120.400 -0.123 0.000 2.009 30 K HA -0.058 4.223 4.320 -0.065 0.000 0.210 30 K C 2.509 178.994 176.600 -0.192 0.000 1.049 30 K CA 1.959 58.167 56.287 -0.131 0.000 0.929 30 K CB -0.410 32.017 32.500 -0.121 0.000 0.714 30 K HN 0.244 nan 8.250 nan 0.000 0.440 31 T N 0.929 115.339 114.554 -0.240 0.000 2.759 31 T HA -0.140 4.171 4.350 -0.065 0.000 0.269 31 T C 1.944 176.331 174.700 -0.521 0.000 1.042 31 T CA 1.875 63.718 62.100 -0.430 0.000 1.140 31 T CB -0.425 68.216 68.868 -0.379 0.000 0.864 31 T HN 0.310 nan 8.240 nan 0.000 0.455 32 T N 2.097 116.495 114.554 -0.259 0.000 2.746 32 T HA 0.048 4.359 4.350 -0.065 0.000 0.267 32 T C 1.986 176.616 174.700 -0.118 0.000 1.039 32 T CA 0.850 62.876 62.100 -0.124 0.000 1.142 32 T CB -0.381 68.447 68.868 -0.066 0.000 0.866 32 T HN 0.343 nan 8.240 nan 0.000 0.444 33 I N 0.513 120.985 120.570 -0.164 0.000 2.163 33 I HA -0.155 3.976 4.170 -0.065 0.000 0.243 33 I C 2.366 178.377 176.117 -0.176 0.000 1.085 33 I CA 1.139 62.326 61.300 -0.187 0.000 1.347 33 I CB -0.372 37.507 38.000 -0.202 0.000 1.044 33 I HN 0.154 nan 8.210 nan 0.000 0.408 34 L N -0.299 120.809 121.223 -0.191 0.000 2.083 34 L HA -0.252 4.049 4.340 -0.065 0.000 0.209 34 L C 2.481 179.335 176.870 -0.026 0.000 1.083 34 L CA 1.655 56.400 54.840 -0.158 0.000 0.752 34 L CB -0.466 41.480 42.059 -0.187 0.000 0.899 34 L HN 0.138 nan 8.230 nan 0.000 0.433 35 Y N -0.148 120.121 120.300 -0.051 0.000 2.224 35 Y HA -0.220 4.290 4.550 -0.066 0.000 0.289 35 Y C 2.458 178.357 175.900 -0.001 0.000 1.146 35 Y CA 0.719 58.807 58.100 -0.021 0.000 1.182 35 Y CB -0.667 37.784 38.460 -0.016 0.000 0.983 35 Y HN 0.123 nan 8.280 nan 0.000 0.524 36 K N 0.200 120.679 120.400 0.132 0.000 2.097 36 K HA -0.054 4.227 4.320 -0.065 0.000 0.205 36 K C 2.152 178.825 176.600 0.123 0.000 1.050 36 K CA 0.828 57.183 56.287 0.113 0.000 0.938 36 K CB -0.840 31.683 32.500 0.039 0.000 0.718 36 K HN 0.353 nan 8.250 nan 0.000 0.442 37 L N 0.918 122.108 121.223 -0.056 0.000 2.217 37 L HA -0.079 4.222 4.340 -0.065 0.000 0.211 37 L C 1.736 178.733 176.870 0.211 0.000 1.107 37 L CA 0.939 55.748 54.840 -0.052 0.000 0.783 37 L CB -0.234 41.669 42.059 -0.260 0.000 0.919 37 L HN 0.124 nan 8.230 nan 0.000 0.442 38 K N -0.158 120.338 120.400 0.159 0.000 2.444 38 K HA 0.124 4.405 4.320 -0.065 0.000 0.193 38 K C 0.655 177.363 176.600 0.181 0.000 1.024 38 K CA -0.140 56.249 56.287 0.169 0.000 1.077 38 K CB 0.554 33.139 32.500 0.142 0.000 0.833 38 K HN 0.093 nan 8.250 nan 0.000 0.517 39 L N -0.456 120.893 121.223 0.210 0.000 7.272 39 L HA -0.238 4.063 4.340 -0.065 0.000 0.167 39 L C 0.783 177.710 176.870 0.094 0.000 1.192 39 L CA 1.674 56.612 54.840 0.163 0.000 1.417 39 L CB -1.102 41.045 42.059 0.148 0.000 2.687 39 L HN 0.416 nan 8.230 nan 0.000 1.105 40 G N 1.145 109.982 108.800 0.062 0.000 3.496 40 G HA2 0.179 4.101 3.960 -0.065 0.000 0.273 40 G HA3 0.179 4.101 3.960 -0.065 0.000 0.273 40 G C 0.336 175.254 174.900 0.031 0.000 1.279 40 G CA -0.188 44.928 45.100 0.028 0.000 1.041 40 G HN 0.459 nan 8.290 nan 0.000 0.539 41 E N 1.093 121.325 120.200 0.054 0.000 2.414 41 E HA 0.009 4.320 4.350 -0.065 0.000 0.263 41 E C 0.694 177.313 176.600 0.033 0.000 1.000 41 E CA -0.238 56.194 56.400 0.053 0.000 0.914 41 E CB 1.269 31.019 29.700 0.082 0.000 0.948 41 E HN 0.095 nan 8.360 nan 0.000 0.444 42 I N 3.071 123.656 120.570 0.025 0.000 2.821 42 I HA -0.109 4.022 4.170 -0.065 0.000 0.294 42 I C 0.696 176.815 176.117 0.003 0.000 1.210 42 I CA 0.440 61.747 61.300 0.011 0.000 1.430 42 I CB -0.692 37.316 38.000 0.012 0.000 1.356 42 I HN 0.128 nan 8.210 nan 0.000 0.563 43 V N 6.466 126.371 119.914 -0.014 0.000 2.637 43 V HA 0.076 4.157 4.120 -0.065 0.000 0.296 43 V C 1.087 177.172 176.094 -0.016 0.000 1.046 43 V CA -0.398 61.885 62.300 -0.030 0.000 1.066 43 V CB 1.288 33.075 31.823 -0.060 0.000 0.968 43 V HN 0.980 nan 8.190 nan 0.000 0.483 44 T N 1.101 115.650 114.554 -0.010 0.000 2.907 44 T HA 0.125 4.436 4.350 -0.065 0.000 0.298 44 T C 0.704 175.400 174.700 -0.007 0.000 1.017 44 T CA -0.090 62.010 62.100 -0.001 0.000 1.118 44 T CB 1.190 70.064 68.868 0.010 0.000 0.948 44 T HN 0.659 nan 8.240 nan 0.000 0.531 45 T N 2.613 117.165 114.554 -0.003 0.000 3.069 45 T HA 0.290 4.601 4.350 -0.065 0.000 0.252 45 T C 0.588 175.287 174.700 -0.002 0.000 1.053 45 T CA -0.414 61.683 62.100 -0.005 0.000 0.964 45 T CB -0.447 68.418 68.868 -0.005 0.000 1.005 45 T HN 0.656 nan 8.240 nan 0.000 0.532 46 I N 2.100 122.671 120.570 0.002 0.000 3.062 46 I HA 0.589 4.720 4.170 -0.065 0.000 0.318 46 I C -2.186 173.934 176.117 0.004 0.000 1.026 46 I CA -1.755 59.547 61.300 0.004 0.000 1.096 46 I CB 1.466 39.470 38.000 0.007 0.000 1.348 46 I HN 0.053 nan 8.210 nan 0.000 0.543 47 P HA 0.553 nan 4.420 nan 0.000 0.303 47 P C -2.007 175.296 177.300 0.005 0.000 1.213 47 P CA -0.521 62.582 63.100 0.005 0.000 1.251 47 P CB 2.340 34.040 31.700 0.000 0.000 1.832 48 T N 0.510 115.066 114.554 0.004 0.000 2.921 48 T HA 0.409 4.720 4.350 -0.065 0.000 0.297 48 T C -0.039 174.657 174.700 -0.006 0.000 1.013 48 T CA -0.449 61.654 62.100 0.005 0.000 0.990 48 T CB 0.618 69.496 68.868 0.016 0.000 1.023 48 T HN 0.209 nan 8.240 nan 0.000 0.447 49 I N 3.390 123.953 120.570 -0.012 0.000 2.471 49 I HA 0.546 4.677 4.170 -0.065 0.000 0.286 49 I C 1.217 177.309 176.117 -0.043 0.000 1.079 49 I CA 0.955 62.235 61.300 -0.034 0.000 1.398 49 I CB 0.026 38.008 38.000 -0.031 0.000 1.403 49 I HN 1.033 nan 8.210 nan 0.000 0.530 50 G N 6.571 115.312 108.800 -0.099 0.000 2.247 50 G HA2 -0.017 3.904 3.960 -0.065 0.000 0.229 50 G HA3 -0.017 3.904 3.960 -0.065 0.000 0.229 50 G C -0.984 173.778 174.900 -0.229 0.000 1.345 50 G CA -0.957 44.042 45.100 -0.168 0.000 1.100 50 G HN 0.257 nan 8.290 nan 0.000 0.473 51 F N 1.985 121.887 119.950 -0.080 0.000 2.459 51 F HA 0.369 4.857 4.527 -0.064 0.000 0.346 51 F C 1.194 176.928 175.800 -0.111 0.000 1.128 51 F CA -0.525 57.403 58.000 -0.120 0.000 1.268 51 F CB 0.560 39.444 39.000 -0.193 0.000 1.161 51 F HN 0.188 nan 8.300 nan 0.000 0.583 52 N N 1.432 120.163 118.700 0.052 0.000 2.412 52 N HA 0.091 4.792 4.740 -0.065 0.000 0.258 52 N C -0.799 174.701 175.510 -0.017 0.000 1.236 52 N CA 0.104 53.156 53.050 0.004 0.000 0.882 52 N CB 0.949 39.423 38.487 -0.022 0.000 1.066 52 N HN 0.226 nan 8.380 nan 0.000 0.465 53 V N 2.887 122.794 119.914 -0.011 0.000 2.350 53 V HA 0.217 4.298 4.120 -0.065 0.000 0.285 53 V C -0.099 175.986 176.094 -0.014 0.000 1.014 53 V CA -0.620 61.662 62.300 -0.030 0.000 0.831 53 V CB 1.153 32.970 31.823 -0.010 0.000 1.000 53 V HN 0.527 nan 8.190 nan 0.000 0.433 54 E N 2.915 123.093 120.200 -0.036 0.000 2.149 54 E HA 0.545 4.856 4.350 -0.065 0.000 0.255 54 E C -0.494 176.095 176.600 -0.019 0.000 0.888 54 E CA -0.238 56.144 56.400 -0.030 0.000 0.742 54 E CB 2.085 31.730 29.700 -0.092 0.000 1.164 54 E HN 0.586 nan 8.360 nan 0.000 0.422 55 T N 1.343 115.899 114.554 0.002 0.000 2.900 55 T HA 0.501 4.812 4.350 -0.065 0.000 0.303 55 T C -1.741 172.953 174.700 -0.011 0.000 1.142 55 T CA -0.660 61.442 62.100 0.003 0.000 1.007 55 T CB 1.965 70.839 68.868 0.009 0.000 1.156 55 T HN 0.195 nan 8.240 nan 0.000 0.490 56 V N 3.448 123.334 119.914 -0.045 0.000 2.760 56 V HA 0.712 4.794 4.120 -0.065 0.000 0.309 56 V C -1.487 174.492 176.094 -0.193 0.000 1.077 56 V CA -0.606 61.614 62.300 -0.134 0.000 0.910 56 V CB 2.051 33.718 31.823 -0.261 0.000 1.008 56 V HN 1.010 nan 8.190 nan 0.000 0.424 57 E N 5.882 125.981 120.200 -0.168 0.000 2.187 57 E HA 0.472 4.783 4.350 -0.065 0.000 0.268 57 E C -1.998 174.557 176.600 -0.075 0.000 0.896 57 E CA -0.664 55.656 56.400 -0.134 0.000 0.766 57 E CB 2.120 31.804 29.700 -0.027 0.000 1.142 57 E HN 0.640 nan 8.360 nan 0.000 0.408 58 Y N 1.663 122.010 120.300 0.078 0.000 2.712 58 Y HA 0.225 4.742 4.550 -0.054 0.000 0.328 58 Y C 0.028 175.958 175.900 0.051 0.000 0.995 58 Y CA -1.715 56.434 58.100 0.082 0.000 1.283 58 Y CB 0.749 39.277 38.460 0.112 0.000 1.092 58 Y HN 0.567 nan 8.280 nan 0.000 0.519 59 K N 3.576 124.083 120.400 0.179 0.000 5.423 59 K HA -0.408 3.873 4.320 -0.065 0.000 0.410 59 K C 0.821 177.478 176.600 0.096 0.000 0.929 59 K CA 1.606 57.966 56.287 0.122 0.000 1.129 59 K CB -0.821 31.755 32.500 0.125 0.000 1.934 59 K HN 1.047 nan 8.250 nan 0.000 0.348 60 N N 0.777 119.512 118.700 0.058 0.000 1.942 60 N HA -0.270 4.431 4.740 -0.065 0.000 0.211 60 N C -0.134 175.365 175.510 -0.019 0.000 1.207 60 N CA 1.510 54.579 53.050 0.032 0.000 3.569 60 N CB -0.579 37.934 38.487 0.043 0.000 0.738 60 N HN 0.526 nan 8.380 nan 0.000 0.356 61 I N 1.290 121.836 120.570 -0.041 0.000 2.460 61 I HA 0.398 4.529 4.170 -0.065 0.000 0.298 61 I C -0.446 175.529 176.117 -0.238 0.000 0.989 61 I CA -0.296 60.890 61.300 -0.190 0.000 1.173 61 I CB 1.796 39.608 38.000 -0.314 0.000 1.338 61 I HN 0.183 nan 8.210 nan 0.000 0.456 62 S N 5.935 121.419 115.700 -0.359 0.000 2.536 62 S HA 0.679 5.110 4.470 -0.065 0.000 0.298 62 S C -1.214 173.065 174.600 -0.535 0.000 1.083 62 S CA -0.438 57.583 58.200 -0.299 0.000 0.995 62 S CB 0.878 63.979 63.200 -0.165 0.000 1.058 62 S HN 0.413 nan 8.310 nan 0.000 0.488 63 F N 1.862 121.674 119.950 -0.231 0.000 2.493 63 F HA 0.490 4.971 4.527 -0.078 0.000 0.329 63 F C 0.410 176.144 175.800 -0.110 0.000 1.126 63 F CA -0.498 57.403 58.000 -0.165 0.000 0.937 63 F CB 2.561 41.445 39.000 -0.193 0.000 1.146 63 F HN 0.358 nan 8.300 nan 0.000 0.442 64 T N 2.758 117.361 114.554 0.082 0.000 2.886 64 T HA 0.428 4.739 4.350 -0.065 0.000 0.292 64 T C -0.717 174.028 174.700 0.075 0.000 1.012 64 T CA -0.654 61.486 62.100 0.065 0.000 0.982 64 T CB 1.879 70.792 68.868 0.075 0.000 1.018 64 T HN 0.190 nan 8.240 nan 0.000 0.451 65 V N 3.750 123.680 119.914 0.027 0.000 2.508 65 V HA 0.227 4.308 4.120 -0.065 0.000 0.281 65 V C -0.277 175.823 176.094 0.009 0.000 1.041 65 V CA -0.636 61.665 62.300 0.003 0.000 1.016 65 V CB 0.558 32.339 31.823 -0.070 0.000 0.984 65 V HN 0.762 nan 8.190 nan 0.000 0.478 66 W N 5.445 126.657 121.300 -0.146 0.000 2.294 66 W HA 0.298 4.919 4.660 -0.066 0.000 0.314 66 W C -0.330 176.059 176.519 -0.217 0.000 1.044 66 W CA -0.769 56.448 57.345 -0.213 0.000 1.284 66 W CB 1.493 30.830 29.460 -0.205 0.000 1.231 66 W HN 0.601 nan 8.180 nan 0.000 0.419 67 D N 4.375 124.396 120.400 -0.631 0.000 2.358 67 D HA 0.029 4.630 4.640 -0.065 0.000 0.258 67 D C 0.926 177.012 176.300 -0.355 0.000 1.223 67 D CA 0.104 53.871 54.000 -0.388 0.000 0.886 67 D CB 1.405 42.006 40.800 -0.332 0.000 1.120 67 D HN 0.277 nan 8.370 nan 0.000 0.482 68 V N 2.358 122.253 119.914 -0.032 0.000 3.499 68 V HA 0.436 4.517 4.120 -0.065 0.000 0.308 68 V C 1.018 177.282 176.094 0.284 0.000 1.319 68 V CA -0.074 62.352 62.300 0.209 0.000 1.194 68 V CB -0.257 31.767 31.823 0.336 0.000 1.072 68 V HN 0.386 nan 8.190 nan 0.000 0.426 69 G N -0.035 108.863 108.800 0.163 0.000 2.651 69 G HA2 0.562 4.483 3.960 -0.065 0.000 0.260 69 G HA3 0.562 4.483 3.960 -0.065 0.000 0.260 69 G C 0.440 175.468 174.900 0.213 0.000 1.216 69 G CA 0.412 45.608 45.100 0.161 0.000 0.913 69 G HN 1.668 nan 8.290 nan 0.000 0.535 70 G N -1.226 107.667 108.800 0.155 0.000 2.631 70 G HA2 -0.085 3.836 3.960 -0.065 0.000 0.504 70 G HA3 -0.085 3.836 3.960 -0.065 0.000 0.504 70 G C -0.207 174.760 174.900 0.112 0.000 1.306 70 G CA -0.265 44.920 45.100 0.142 0.000 0.897 70 G HN 0.811 nan 8.290 nan 0.000 0.520 71 Q N -0.632 119.213 119.800 0.075 0.000 2.317 71 Q HA 0.329 4.630 4.340 -0.065 0.000 0.229 71 Q C 0.738 176.732 176.000 -0.010 0.000 0.984 71 Q CA -0.393 55.430 55.803 0.033 0.000 0.911 71 Q CB 0.690 29.441 28.738 0.021 0.000 1.217 71 Q HN 0.525 nan 8.270 nan 0.000 0.501 72 D N 0.848 121.228 120.400 -0.033 0.000 2.218 72 D HA -0.116 4.485 4.640 -0.065 0.000 0.204 72 D C 1.096 177.321 176.300 -0.125 0.000 0.976 72 D CA 1.252 55.197 54.000 -0.091 0.000 0.853 72 D CB 0.180 40.944 40.800 -0.060 0.000 0.939 72 D HN 0.370 nan 8.370 nan 0.000 0.481 73 K N 0.067 120.422 120.400 -0.075 0.000 2.280 73 K HA -0.114 4.167 4.320 -0.065 0.000 0.202 73 K C 1.728 178.272 176.600 -0.094 0.000 1.047 73 K CA 0.760 57.005 56.287 -0.070 0.000 0.942 73 K CB -0.042 32.438 32.500 -0.032 0.000 0.739 73 K HN 0.319 nan 8.250 nan 0.000 0.457 74 I N -2.531 117.972 120.570 -0.111 0.000 3.728 74 I HA 0.057 4.188 4.170 -0.065 0.000 0.307 74 I C 1.437 177.335 176.117 -0.365 0.000 1.276 74 I CA 0.337 61.565 61.300 -0.120 0.000 1.285 74 I CB 0.006 38.017 38.000 0.018 0.000 1.038 74 I HN -0.168 nan 8.210 nan 0.000 0.445 75 R N 1.350 121.486 120.500 -0.606 0.000 2.152 75 R HA -0.033 4.268 4.340 -0.065 0.000 0.232 75 R C -0.456 175.435 176.300 -0.681 0.000 1.117 75 R CA 1.295 56.700 56.100 -1.159 0.000 0.981 75 R CB -1.702 27.994 30.300 -1.006 0.000 0.870 75 R HN 0.392 nan 8.270 nan 0.000 0.451 76 P HA -0.125 nan 4.420 nan 0.000 0.222 76 P C 0.837 178.085 177.300 -0.088 0.000 1.147 76 P CA 1.095 64.091 63.100 -0.173 0.000 0.790 76 P CB 0.011 31.646 31.700 -0.108 0.000 0.780 77 L N -2.700 118.487 121.223 -0.061 0.000 2.275 77 L HA -0.075 4.226 4.340 -0.065 0.000 0.215 77 L C 1.821 178.875 176.870 0.308 0.000 1.119 77 L CA 0.824 55.733 54.840 0.114 0.000 0.790 77 L CB -0.809 41.341 42.059 0.151 0.000 0.919 77 L HN 0.086 nan 8.230 nan 0.000 0.443 78 W N 0.580 121.881 121.300 0.001 0.000 2.595 78 W HA 0.010 4.632 4.660 -0.063 0.000 0.257 78 W C 2.446 178.784 176.519 -0.303 0.000 1.267 78 W CA -0.169 57.124 57.345 -0.087 0.000 1.300 78 W CB -0.812 28.358 29.460 -0.484 0.000 1.120 78 W HN 0.124 nan 8.180 nan 0.000 0.618 79 R N -0.288 120.209 120.500 -0.006 0.000 2.115 79 R HA -0.243 4.058 4.340 -0.065 0.000 0.239 79 R C 2.197 178.468 176.300 -0.049 0.000 1.133 79 R CA 2.013 58.067 56.100 -0.077 0.000 0.935 79 R CB -1.263 29.023 30.300 -0.022 0.000 0.853 79 R HN 0.267 nan 8.270 nan 0.000 0.433 80 H N -0.431 118.560 119.070 -0.130 0.000 2.390 80 H HA -0.186 4.332 4.556 -0.064 0.000 0.298 80 H C 1.477 176.673 175.328 -0.221 0.000 1.106 80 H CA 1.871 57.788 56.048 -0.218 0.000 1.297 80 H CB 0.075 29.609 29.762 -0.380 0.000 1.375 80 H HN 0.291 nan 8.280 nan 0.000 0.509 81 Y N -1.043 119.188 120.300 -0.114 0.000 2.509 81 Y HA -0.111 4.400 4.550 -0.066 0.000 0.293 81 Y C 1.859 177.701 175.900 -0.096 0.000 1.133 81 Y CA 0.339 58.343 58.100 -0.160 0.000 1.283 81 Y CB -0.066 38.317 38.460 -0.129 0.000 1.001 81 Y HN 0.197 nan 8.280 nan 0.000 0.555 82 F N -0.015 119.791 119.950 -0.240 0.000 2.664 82 F HA 0.067 4.556 4.527 -0.064 0.000 0.296 82 F C 1.043 176.731 175.800 -0.188 0.000 1.125 82 F CA -0.389 57.464 58.000 -0.246 0.000 1.444 82 F CB -1.023 37.864 39.000 -0.189 0.000 1.114 82 F HN 0.020 nan 8.300 nan 0.000 0.576 83 Q N 0.739 120.521 119.800 -0.031 0.000 2.395 83 Q HA -0.037 4.265 4.340 -0.065 0.000 0.271 83 Q C 0.547 176.475 176.000 -0.121 0.000 1.026 83 Q CA 0.171 55.916 55.803 -0.096 0.000 0.900 83 Q CB 0.050 28.682 28.738 -0.177 0.000 1.266 83 Q HN 0.136 nan 8.270 nan 0.000 0.430 84 N N 0.416 119.064 118.700 -0.087 0.000 2.738 84 N HA -0.155 4.546 4.740 -0.065 0.000 0.249 84 N C -1.715 173.743 175.510 -0.087 0.000 1.047 84 N CA 0.961 53.962 53.050 -0.081 0.000 0.707 84 N CB -0.814 37.619 38.487 -0.091 0.000 0.937 84 N HN 0.527 nan 8.380 nan 0.000 0.545 85 T N 1.057 115.558 114.554 -0.089 0.000 2.786 85 T HA 0.348 4.659 4.350 -0.065 0.000 0.283 85 T C 0.942 175.586 174.700 -0.093 0.000 0.992 85 T CA -0.494 61.539 62.100 -0.111 0.000 0.954 85 T CB 1.638 70.413 68.868 -0.155 0.000 0.934 85 T HN 0.132 nan 8.240 nan 0.000 0.440 86 Q N 1.342 121.087 119.800 -0.092 0.000 2.352 86 Q HA 0.390 4.691 4.340 -0.065 0.000 0.212 86 Q C 0.933 176.902 176.000 -0.051 0.000 0.888 86 Q CA 0.025 55.791 55.803 -0.063 0.000 0.934 86 Q CB 1.029 29.734 28.738 -0.054 0.000 1.093 86 Q HN 0.802 nan 8.270 nan 0.000 0.523 87 G N -0.127 108.629 108.800 -0.073 0.000 2.733 87 G HA2 0.564 4.485 3.960 -0.065 0.000 0.297 87 G HA3 0.564 4.485 3.960 -0.065 0.000 0.297 87 G C -2.209 172.665 174.900 -0.042 0.000 1.422 87 G CA -0.553 44.530 45.100 -0.029 0.000 0.942 87 G HN -0.004 nan 8.290 nan 0.000 0.510 88 L N 1.758 122.986 121.223 0.008 0.000 2.356 88 L HA 0.716 5.018 4.340 -0.065 0.000 0.277 88 L C -0.696 176.216 176.870 0.070 0.000 0.996 88 L CA -0.844 54.001 54.840 0.008 0.000 0.822 88 L CB 1.490 43.543 42.059 -0.011 0.000 1.256 88 L HN 0.460 nan 8.230 nan 0.000 0.413 89 I N 5.040 125.656 120.570 0.077 0.000 2.336 89 I HA 0.293 4.424 4.170 -0.065 0.000 0.292 89 I C -1.071 175.115 176.117 0.114 0.000 0.991 89 I CA -0.423 60.918 61.300 0.068 0.000 1.227 89 I CB 1.293 39.346 38.000 0.089 0.000 1.366 89 I HN 0.528 nan 8.210 nan 0.000 0.466 90 F N 7.368 127.306 119.950 -0.021 0.000 2.426 90 F HA 0.542 5.029 4.527 -0.066 0.000 0.348 90 F C -0.546 175.280 175.800 0.043 0.000 1.124 90 F CA -0.575 57.428 58.000 0.004 0.000 1.008 90 F CB 1.234 40.219 39.000 -0.024 0.000 1.139 90 F HN 0.030 nan 8.300 nan 0.000 0.452 91 V N 7.298 126.953 119.914 -0.431 0.000 2.398 91 V HA 0.538 4.619 4.120 -0.065 0.000 0.286 91 V C -0.680 175.215 176.094 -0.331 0.000 1.026 91 V CA -0.807 61.384 62.300 -0.180 0.000 0.868 91 V CB 1.318 33.082 31.823 -0.097 0.000 0.982 91 V HN 0.611 nan 8.190 nan 0.000 0.443 92 V N 3.626 123.512 119.914 -0.047 0.000 2.656 92 V HA 0.514 4.595 4.120 -0.065 0.000 0.307 92 V C -0.679 175.426 176.094 0.018 0.000 1.051 92 V CA -0.597 61.710 62.300 0.012 0.000 0.893 92 V CB 2.161 34.096 31.823 0.185 0.000 0.999 92 V HN 0.962 nan 8.190 nan 0.000 0.426 93 D N 4.067 124.470 120.400 0.005 0.000 2.359 93 D HA 0.170 4.771 4.640 -0.065 0.000 0.250 93 D C 1.075 177.388 176.300 0.021 0.000 1.264 93 D CA 0.503 54.506 54.000 0.006 0.000 0.911 93 D CB 1.314 42.112 40.800 -0.003 0.000 1.056 93 D HN 0.572 nan 8.370 nan 0.000 0.499 94 S N 3.210 118.924 115.700 0.023 0.000 2.474 94 S HA -0.159 4.272 4.470 -0.065 0.000 0.235 94 S C 1.580 176.190 174.600 0.016 0.000 0.997 94 S CA 0.428 58.642 58.200 0.023 0.000 0.949 94 S CB -0.077 63.137 63.200 0.024 0.000 0.766 94 S HN 0.572 nan 8.310 nan 0.000 0.517 95 N N 1.620 120.328 118.700 0.012 0.000 2.446 95 N HA -0.054 4.647 4.740 -0.065 0.000 0.179 95 N C 0.028 175.544 175.510 0.010 0.000 1.054 95 N CA 0.473 53.528 53.050 0.009 0.000 0.905 95 N CB 0.062 38.553 38.487 0.006 0.000 0.973 95 N HN 0.023 nan 8.380 nan 0.000 0.448 96 D N 0.274 120.681 120.400 0.012 0.000 2.631 96 D HA 0.139 4.740 4.640 -0.065 0.000 0.227 96 D C 0.688 176.998 176.300 0.016 0.000 1.146 96 D CA -0.086 53.922 54.000 0.013 0.000 1.009 96 D CB -0.051 40.757 40.800 0.014 0.000 1.057 96 D HN 0.199 nan 8.370 nan 0.000 0.509 97 R N 0.784 121.292 120.500 0.013 0.000 2.120 97 R HA -0.147 4.154 4.340 -0.065 0.000 0.234 97 R C 1.427 177.734 176.300 0.012 0.000 1.123 97 R CA 1.168 57.275 56.100 0.011 0.000 0.975 97 R CB 0.175 30.480 30.300 0.008 0.000 0.866 97 R HN 0.306 nan 8.270 nan 0.000 0.446 98 E N 0.186 120.393 120.200 0.012 0.000 2.153 98 E HA -0.143 4.168 4.350 -0.065 0.000 0.194 98 E C 1.400 178.010 176.600 0.016 0.000 0.988 98 E CA 1.043 57.450 56.400 0.012 0.000 0.811 98 E CB 0.057 29.764 29.700 0.011 0.000 0.746 98 E HN 0.221 nan 8.360 nan 0.000 0.466 99 R N -0.194 120.318 120.500 0.021 0.000 2.472 99 R HA 0.177 4.478 4.340 -0.065 0.000 0.279 99 R C 1.666 177.989 176.300 0.039 0.000 0.953 99 R CA -0.078 56.040 56.100 0.029 0.000 1.088 99 R CB 0.568 30.887 30.300 0.032 0.000 1.197 99 R HN 0.029 nan 8.270 nan 0.000 0.536 100 V N 1.450 121.383 119.914 0.031 0.000 2.515 100 V HA -0.245 3.836 4.120 -0.065 0.000 0.250 100 V C 1.769 177.877 176.094 0.024 0.000 1.058 100 V CA 2.240 64.561 62.300 0.036 0.000 1.064 100 V CB -0.257 31.578 31.823 0.020 0.000 0.675 100 V HN 0.350 nan 8.190 nan 0.000 0.461 101 N N 0.475 119.183 118.700 0.013 0.000 2.142 101 N HA -0.239 4.462 4.740 -0.065 0.000 0.186 101 N C 1.927 177.445 175.510 0.014 0.000 1.023 101 N CA 2.107 55.159 53.050 0.002 0.000 0.852 101 N CB -0.379 38.108 38.487 0.001 0.000 0.998 101 N HN 0.678 nan 8.380 nan 0.000 0.424 102 E N -0.503 119.716 120.200 0.032 0.000 2.110 102 E HA -0.181 4.130 4.350 -0.065 0.000 0.193 102 E C 1.746 178.395 176.600 0.082 0.000 0.988 102 E CA 1.102 57.531 56.400 0.050 0.000 0.804 102 E CB -0.253 29.479 29.700 0.052 0.000 0.745 102 E HN 0.503 nan 8.360 nan 0.000 0.458 103 A N 1.570 124.455 122.820 0.108 0.000 1.898 103 A HA -0.180 4.101 4.320 -0.065 0.000 0.216 103 A C 2.230 179.855 177.584 0.068 0.000 1.181 103 A CA 1.461 53.629 52.037 0.218 0.000 0.620 103 A CB -0.572 18.592 19.000 0.274 0.000 0.819 103 A HN 0.246 nan 8.150 nan 0.000 0.442 104 R N -0.063 120.419 120.500 -0.030 0.000 2.091 104 R HA -0.178 4.123 4.340 -0.065 0.000 0.238 104 R C 1.984 178.212 176.300 -0.119 0.000 1.136 104 R CA 1.882 57.899 56.100 -0.139 0.000 0.959 104 R CB -0.289 29.945 30.300 -0.109 0.000 0.856 104 R HN 0.687 nan 8.270 nan 0.000 0.437 105 E N -0.284 119.892 120.200 -0.041 0.000 2.110 105 E HA -0.223 4.089 4.350 -0.065 0.000 0.193 105 E C 1.838 178.437 176.600 -0.002 0.000 0.988 105 E CA 1.253 57.641 56.400 -0.020 0.000 0.804 105 E CB 0.019 29.725 29.700 0.010 0.000 0.745 105 E HN 0.300 nan 8.360 nan 0.000 0.458 106 E N 0.986 121.212 120.200 0.044 0.000 2.072 106 E HA -0.161 4.150 4.350 -0.065 0.000 0.190 106 E C 1.893 178.510 176.600 0.028 0.000 0.982 106 E CA 0.458 56.928 56.400 0.118 0.000 0.803 106 E CB -0.159 29.697 29.700 0.259 0.000 0.755 106 E HN 0.139 nan 8.360 nan 0.000 0.453 107 L N -0.054 121.012 121.223 -0.262 0.000 2.042 107 L HA -0.138 4.163 4.340 -0.065 0.000 0.210 107 L C 1.961 178.682 176.870 -0.247 0.000 1.076 107 L CA 1.833 56.343 54.840 -0.551 0.000 0.749 107 L CB -0.509 40.906 42.059 -1.072 0.000 0.893 107 L HN 0.201 nan 8.230 nan 0.000 0.432 108 M N -0.986 118.505 119.600 -0.181 0.000 2.200 108 M HA -0.125 4.316 4.480 -0.065 0.000 0.265 108 M C 2.458 178.733 176.300 -0.042 0.000 1.066 108 M CA 1.361 56.594 55.300 -0.111 0.000 1.127 108 M CB -1.265 31.277 32.600 -0.096 0.000 1.379 108 M HN 0.276 nan 8.290 nan 0.000 0.420 109 R N -0.044 120.453 120.500 -0.005 0.000 2.081 109 R HA -0.086 4.215 4.340 -0.065 0.000 0.235 109 R C 2.196 178.542 176.300 0.078 0.000 1.131 109 R CA 1.364 57.494 56.100 0.050 0.000 0.960 109 R CB 0.040 30.393 30.300 0.089 0.000 0.856 109 R HN 0.174 nan 8.270 nan 0.000 0.436 110 M N 0.190 119.831 119.600 0.069 0.000 2.117 110 M HA -0.135 4.306 4.480 -0.065 0.000 0.262 110 M C 2.125 178.416 176.300 -0.014 0.000 1.065 110 M CA 1.497 56.822 55.300 0.042 0.000 1.114 110 M CB -0.671 31.945 32.600 0.026 0.000 1.361 110 M HN 0.224 nan 8.290 nan 0.000 0.408 111 L N -0.449 120.752 121.223 -0.037 0.000 2.456 111 L HA -0.085 4.217 4.340 -0.065 0.000 0.224 111 L C 2.332 179.197 176.870 -0.008 0.000 1.148 111 L CA 0.451 55.269 54.840 -0.037 0.000 0.825 111 L CB -0.790 41.232 42.059 -0.061 0.000 0.937 111 L HN 0.226 nan 8.230 nan 0.000 0.450 112 A N -1.435 121.390 122.820 0.008 0.000 2.195 112 A HA 0.034 4.315 4.320 -0.065 0.000 0.210 112 A C 0.873 178.482 177.584 0.042 0.000 1.165 112 A CA -0.015 52.036 52.037 0.023 0.000 0.806 112 A CB -0.005 19.009 19.000 0.023 0.000 0.847 112 A HN 0.160 nan 8.150 nan 0.000 0.482 113 E N 0.981 121.217 120.200 0.059 0.000 2.480 113 E HA -0.045 4.267 4.350 -0.065 0.000 0.258 113 E C 0.220 176.856 176.600 0.060 0.000 0.984 113 E CA 0.159 56.617 56.400 0.097 0.000 0.930 113 E CB 0.780 30.573 29.700 0.154 0.000 0.936 113 E HN 0.411 nan 8.360 nan 0.000 0.466 114 D N 2.867 123.305 120.400 0.062 0.000 2.149 114 D HA -0.179 4.422 4.640 -0.065 0.000 0.198 114 D C 1.032 177.350 176.300 0.031 0.000 0.990 114 D CA 1.166 55.188 54.000 0.037 0.000 0.839 114 D CB 0.384 41.203 40.800 0.033 0.000 0.948 114 D HN 0.276 nan 8.370 nan 0.000 0.460 115 E N -0.692 119.541 120.200 0.055 0.000 2.472 115 E HA -0.059 4.252 4.350 -0.065 0.000 0.200 115 E C 0.984 177.579 176.600 -0.010 0.000 1.046 115 E CA 0.249 56.670 56.400 0.036 0.000 0.871 115 E CB 0.167 29.918 29.700 0.085 0.000 0.806 115 E HN 0.326 nan 8.360 nan 0.000 0.533 116 L N 0.308 121.516 121.223 -0.025 0.000 2.857 116 L HA 0.117 4.418 4.340 -0.065 0.000 0.249 116 L C 1.924 178.778 176.870 -0.026 0.000 1.172 116 L CA 0.207 55.009 54.840 -0.063 0.000 0.980 116 L CB 0.024 42.013 42.059 -0.117 0.000 1.299 116 L HN 0.026 nan 8.230 nan 0.000 0.535 117 R N -1.192 119.303 120.500 -0.008 0.000 2.105 117 R HA -0.091 4.210 4.340 -0.065 0.000 0.239 117 R C 0.398 176.706 176.300 0.014 0.000 1.135 117 R CA 1.633 57.736 56.100 0.006 0.000 0.967 117 R CB -0.321 29.981 30.300 0.002 0.000 0.861 117 R HN 0.195 nan 8.270 nan 0.000 0.442 118 D N 0.846 121.248 120.400 0.003 0.000 2.349 118 D HA 0.206 4.807 4.640 -0.065 0.000 0.214 118 D C 0.020 176.329 176.300 0.016 0.000 1.063 118 D CA 0.237 54.243 54.000 0.010 0.000 0.847 118 D CB 0.695 41.493 40.800 -0.004 0.000 0.933 118 D HN 0.354 nan 8.370 nan 0.000 0.513 119 A N 0.800 123.624 122.820 0.007 0.000 2.462 119 A HA 0.267 4.549 4.320 -0.065 0.000 0.243 119 A C 0.595 178.214 177.584 0.058 0.000 1.076 119 A CA -0.213 51.829 52.037 0.007 0.000 0.773 119 A CB 0.602 19.586 19.000 -0.028 0.000 1.010 119 A HN -0.019 nan 8.150 nan 0.000 0.493 120 V N 2.594 122.552 119.914 0.073 0.000 2.686 120 V HA 0.244 4.325 4.120 -0.065 0.000 0.295 120 V C 0.123 176.339 176.094 0.204 0.000 1.055 120 V CA -0.110 62.285 62.300 0.158 0.000 1.050 120 V CB 1.122 33.014 31.823 0.115 0.000 0.984 120 V HN 0.765 nan 8.190 nan 0.000 0.482 121 L N 5.917 127.320 121.223 0.300 0.000 2.305 121 L HA 0.657 4.958 4.340 -0.065 0.000 0.284 121 L C -0.904 176.121 176.870 0.258 0.000 1.013 121 L CA -0.282 54.700 54.840 0.236 0.000 0.819 121 L CB 1.437 43.605 42.059 0.182 0.000 1.227 121 L HN 0.599 nan 8.230 nan 0.000 0.417 122 L N 6.574 127.890 121.223 0.155 0.000 2.305 122 L HA 0.635 4.936 4.340 -0.065 0.000 0.284 122 L C -1.139 175.674 176.870 -0.095 0.000 1.013 122 L CA -0.284 54.554 54.840 -0.002 0.000 0.819 122 L CB 1.724 43.772 42.059 -0.018 0.000 1.227 122 L HN 0.411 nan 8.230 nan 0.000 0.417 123 V N 5.891 125.758 119.914 -0.079 0.000 2.407 123 V HA 0.375 4.457 4.120 -0.065 0.000 0.278 123 V C -0.438 175.627 176.094 -0.049 0.000 1.037 123 V CA -0.256 62.038 62.300 -0.010 0.000 0.900 123 V CB 0.993 32.835 31.823 0.033 0.000 0.983 123 V HN 0.502 nan 8.190 nan 0.000 0.459 124 F N 3.356 123.359 119.950 0.088 0.000 2.361 124 F HA 0.569 5.055 4.527 -0.069 0.000 0.364 124 F C 0.767 176.586 175.800 0.032 0.000 1.120 124 F CA -1.148 56.881 58.000 0.050 0.000 1.102 124 F CB 1.266 40.282 39.000 0.027 0.000 1.183 124 F HN 0.535 nan 8.300 nan 0.000 0.476 125 A N 4.046 126.997 122.820 0.218 0.000 2.805 125 A HA 0.256 4.537 4.320 -0.065 0.000 0.301 125 A C 0.355 177.994 177.584 0.093 0.000 1.557 125 A CA -0.323 51.785 52.037 0.118 0.000 1.254 125 A CB -0.806 18.235 19.000 0.069 0.000 1.114 125 A HN 0.668 nan 8.150 nan 0.000 0.553 126 N N 1.296 120.040 118.700 0.072 0.000 2.463 126 N HA 0.255 4.956 4.740 -0.065 0.000 0.270 126 N C 0.076 175.591 175.510 0.008 0.000 1.205 126 N CA -0.020 53.044 53.050 0.022 0.000 0.974 126 N CB 0.269 38.752 38.487 -0.006 0.000 1.197 126 N HN 0.504 nan 8.380 nan 0.000 0.504 127 K N 0.017 120.412 120.400 -0.008 0.000 3.167 127 K HA -0.178 4.103 4.320 -0.065 0.000 0.272 127 K C 0.052 176.654 176.600 0.003 0.000 1.137 127 K CA 0.178 56.462 56.287 -0.005 0.000 0.800 127 K CB -1.176 31.322 32.500 -0.005 0.000 1.253 127 K HN 0.601 nan 8.250 nan 0.000 0.497 128 Q N 0.869 120.673 119.800 0.007 0.000 2.291 128 Q HA -0.151 4.150 4.340 -0.065 0.000 0.206 128 Q C 1.686 177.691 176.000 0.009 0.000 0.976 128 Q CA 1.954 57.763 55.803 0.011 0.000 0.875 128 Q CB -0.090 28.659 28.738 0.017 0.000 0.927 128 Q HN 0.673 nan 8.270 nan 0.000 0.450 129 D N -0.274 120.129 120.400 0.005 0.000 2.264 129 D HA -0.126 4.475 4.640 -0.065 0.000 0.208 129 D C 0.587 176.890 176.300 0.004 0.000 0.966 129 D CA 0.168 54.170 54.000 0.005 0.000 0.864 129 D CB -0.148 40.653 40.800 0.002 0.000 0.933 129 D HN 0.200 nan 8.370 nan 0.000 0.499 130 L N 1.781 123.006 121.223 0.004 0.000 2.416 130 L HA 0.113 4.414 4.340 -0.065 0.000 0.272 130 L C -0.874 175.999 176.870 0.005 0.000 1.161 130 L CA -1.478 53.364 54.840 0.004 0.000 0.845 130 L CB 0.711 42.772 42.059 0.003 0.000 1.119 130 L HN -0.159 nan 8.230 nan 0.000 0.464 131 P HA -0.141 nan 4.420 nan 0.000 0.218 131 P C 0.672 177.975 177.300 0.006 0.000 1.149 131 P CA 1.187 64.290 63.100 0.005 0.000 0.817 131 P CB 0.216 31.919 31.700 0.004 0.000 0.785 132 N N -0.434 118.269 118.700 0.006 0.000 2.314 132 N HA 0.192 4.893 4.740 -0.065 0.000 0.200 132 N C -0.003 175.511 175.510 0.007 0.000 1.135 132 N CA -0.249 52.805 53.050 0.006 0.000 0.835 132 N CB -0.446 38.044 38.487 0.005 0.000 0.989 132 N HN 0.015 nan 8.380 nan 0.000 0.478 133 A N 0.475 123.300 122.820 0.008 0.000 2.498 133 A HA 0.186 4.467 4.320 -0.065 0.000 0.239 133 A C 0.418 178.008 177.584 0.010 0.000 1.068 133 A CA -0.083 51.959 52.037 0.009 0.000 0.766 133 A CB -0.016 18.990 19.000 0.010 0.000 1.003 133 A HN 0.368 nan 8.150 nan 0.000 0.497 134 M N 3.067 122.673 119.600 0.010 0.000 2.219 134 M HA 0.086 4.527 4.480 -0.065 0.000 0.353 134 M C 0.674 176.980 176.300 0.010 0.000 1.304 134 M CA -0.297 55.008 55.300 0.009 0.000 1.115 134 M CB 0.238 32.843 32.600 0.008 0.000 1.664 134 M HN 0.922 nan 8.290 nan 0.000 0.459 135 N N 2.791 121.496 118.700 0.009 0.000 2.364 135 N HA 0.356 5.057 4.740 -0.065 0.000 0.264 135 N C 0.655 176.168 175.510 0.005 0.000 1.263 135 N CA -0.150 52.906 53.050 0.010 0.000 0.959 135 N CB 0.220 38.713 38.487 0.010 0.000 1.204 135 N HN 0.644 nan 8.380 nan 0.000 0.550 136 A N -0.526 122.295 122.820 0.001 0.000 1.940 136 A HA -0.022 4.259 4.320 -0.065 0.000 0.219 136 A C 2.158 179.732 177.584 -0.017 0.000 1.176 136 A CA 2.214 54.243 52.037 -0.013 0.000 0.631 136 A CB -1.528 17.454 19.000 -0.030 0.000 0.814 136 A HN 0.869 nan 8.150 nan 0.000 0.446 137 A N -0.218 122.601 122.820 -0.002 0.000 1.873 137 A HA -0.147 4.134 4.320 -0.065 0.000 0.215 137 A C 1.918 179.504 177.584 0.003 0.000 1.186 137 A CA 1.623 53.668 52.037 0.012 0.000 0.616 137 A CB -0.513 18.503 19.000 0.025 0.000 0.823 137 A HN 0.619 nan 8.150 nan 0.000 0.442 138 E N -0.292 119.908 120.200 0.001 0.000 2.051 138 E HA -0.151 4.161 4.350 -0.065 0.000 0.192 138 E C 1.900 178.489 176.600 -0.019 0.000 0.991 138 E CA 1.124 57.522 56.400 -0.003 0.000 0.799 138 E CB -0.212 29.488 29.700 0.001 0.000 0.748 138 E HN 0.500 nan 8.360 nan 0.000 0.449 139 I N 1.198 121.754 120.570 -0.023 0.000 2.208 139 I HA -0.242 3.889 4.170 -0.065 0.000 0.245 139 I C 2.290 178.353 176.117 -0.090 0.000 1.097 139 I CA 1.486 62.763 61.300 -0.038 0.000 1.363 139 I CB -1.235 36.753 38.000 -0.020 0.000 1.051 139 I HN 0.154 nan 8.210 nan 0.000 0.413 140 T N 0.592 115.081 114.554 -0.108 0.000 2.759 140 T HA -0.178 4.133 4.350 -0.065 0.000 0.269 140 T C 1.528 176.105 174.700 -0.204 0.000 1.042 140 T CA 1.513 63.486 62.100 -0.210 0.000 1.140 140 T CB -0.151 68.612 68.868 -0.174 0.000 0.864 140 T HN 0.303 nan 8.240 nan 0.000 0.455 141 D N 0.751 121.098 120.400 -0.089 0.000 2.162 141 D HA 0.022 4.623 4.640 -0.065 0.000 0.203 141 D C 2.162 178.422 176.300 -0.067 0.000 0.967 141 D CA 0.837 54.808 54.000 -0.048 0.000 0.840 141 D CB -0.048 40.757 40.800 0.009 0.000 0.972 141 D HN 0.369 nan 8.370 nan 0.000 0.482 142 K N 0.325 120.687 120.400 -0.063 0.000 2.288 142 K HA 0.064 4.345 4.320 -0.065 0.000 0.201 142 K C 1.940 178.488 176.600 -0.086 0.000 1.048 142 K CA 0.300 56.553 56.287 -0.057 0.000 0.956 142 K CB 0.284 32.765 32.500 -0.032 0.000 0.746 142 K HN 0.168 nan 8.250 nan 0.000 0.461 143 L N -0.198 120.945 121.223 -0.133 0.000 2.529 143 L HA 0.116 4.417 4.340 -0.065 0.000 0.223 143 L C 0.920 177.650 176.870 -0.233 0.000 1.113 143 L CA 0.216 54.943 54.840 -0.188 0.000 0.861 143 L CB -0.046 41.870 42.059 -0.239 0.000 1.012 143 L HN 0.330 nan 8.230 nan 0.000 0.461 144 G N 0.594 109.264 108.800 -0.217 0.000 2.225 144 G HA2 -0.268 3.653 3.960 -0.065 0.000 0.264 144 G HA3 -0.268 3.653 3.960 -0.065 0.000 0.264 144 G C 0.732 175.441 174.900 -0.318 0.000 1.060 144 G CA 0.239 45.219 45.100 -0.201 0.000 0.833 144 G HN 0.302 nan 8.290 nan 0.000 0.498 145 L N -0.895 120.018 121.223 -0.517 0.000 2.141 145 L HA -0.026 4.275 4.340 -0.065 0.000 0.209 145 L C 2.565 178.996 176.870 -0.733 0.000 1.094 145 L CA 1.138 55.425 54.840 -0.923 0.000 0.763 145 L CB -0.419 40.729 42.059 -1.517 0.000 0.908 145 L HN 0.325 nan 8.230 nan 0.000 0.437 146 H N -0.342 118.578 119.070 -0.249 0.000 2.489 146 H HA -0.079 4.438 4.556 -0.065 0.000 0.293 146 H C 2.520 177.843 175.328 -0.009 0.000 1.066 146 H CA 1.414 57.472 56.048 0.017 0.000 1.305 146 H CB -0.054 29.743 29.762 0.058 0.000 1.386 146 H HN 0.398 nan 8.280 nan 0.000 0.551 147 S N 0.314 116.021 115.700 0.011 0.000 2.522 147 S HA 0.009 4.440 4.470 -0.065 0.000 0.227 147 S C 1.002 175.586 174.600 -0.027 0.000 0.986 147 S CA -0.163 58.032 58.200 -0.009 0.000 0.929 147 S CB -0.488 62.683 63.200 -0.048 0.000 0.769 147 S HN 0.143 nan 8.310 nan 0.000 0.529 148 L N 2.717 123.904 121.223 -0.061 0.000 2.410 148 L HA 0.356 4.657 4.340 -0.065 0.000 0.273 148 L C 0.724 177.631 176.870 0.061 0.000 1.152 148 L CA -0.212 54.605 54.840 -0.037 0.000 0.855 148 L CB 0.293 42.272 42.059 -0.134 0.000 1.129 148 L HN 0.203 nan 8.230 nan 0.000 0.463 149 R N 1.767 122.271 120.500 0.007 0.000 2.854 149 R HA 0.354 4.655 4.340 -0.065 0.000 0.271 149 R C -0.137 176.152 176.300 -0.019 0.000 0.996 149 R CA -1.034 55.015 56.100 -0.086 0.000 0.961 149 R CB 1.246 31.379 30.300 -0.279 0.000 1.182 149 R HN 0.621 nan 8.270 nan 0.000 0.479 150 H N -0.836 118.290 119.070 0.093 0.000 2.741 150 H HA -0.186 4.331 4.556 -0.065 0.000 0.305 150 H C -0.318 175.070 175.328 0.100 0.000 1.169 150 H CA 0.791 56.886 56.048 0.078 0.000 1.144 150 H CB -1.008 28.785 29.762 0.052 0.000 1.397 150 H HN 0.307 nan 8.280 nan 0.000 0.409 151 R N 1.188 121.830 120.500 0.236 0.000 2.538 151 R HA 0.337 4.639 4.340 -0.065 0.000 0.292 151 R C -0.729 175.734 176.300 0.272 0.000 1.008 151 R CA -0.696 55.557 56.100 0.255 0.000 0.896 151 R CB 0.892 31.360 30.300 0.280 0.000 1.187 151 R HN 0.059 nan 8.270 nan 0.000 0.440 152 N N 5.168 124.000 118.700 0.220 0.000 2.420 152 N HA 0.177 4.878 4.740 -0.065 0.000 0.262 152 N C -1.188 174.567 175.510 0.409 0.000 1.144 152 N CA 0.006 53.195 53.050 0.232 0.000 0.952 152 N CB 0.409 39.000 38.487 0.173 0.000 1.081 152 N HN 0.529 nan 8.380 nan 0.000 0.480 153 W N 3.940 125.397 121.300 0.262 0.000 3.029 153 W HA 0.558 5.180 4.660 -0.064 0.000 0.339 153 W C -1.836 174.621 176.519 -0.105 0.000 1.198 153 W CA -0.988 56.421 57.345 0.107 0.000 1.148 153 W CB 0.589 30.050 29.460 0.001 0.000 1.451 153 W HN 0.364 nan 8.180 nan 0.000 0.564 154 Y N 1.952 122.128 120.300 -0.206 0.000 2.558 154 Y HA 0.616 5.132 4.550 -0.056 0.000 0.333 154 Y C -1.802 173.955 175.900 -0.239 0.000 1.125 154 Y CA -1.372 56.311 58.100 -0.694 0.000 1.039 154 Y CB 2.021 39.229 38.460 -2.087 0.000 1.331 154 Y HN 0.537 nan 8.280 nan 0.000 0.456 155 I N 4.637 124.859 120.570 -0.580 0.000 2.509 155 I HA 0.529 4.660 4.170 -0.065 0.000 0.293 155 I C -1.680 174.181 176.117 -0.428 0.000 1.020 155 I CA -0.549 60.571 61.300 -0.300 0.000 1.088 155 I CB 1.570 39.509 38.000 -0.103 0.000 1.267 155 I HN 0.726 nan 8.210 nan 0.000 0.430 156 Q N 6.082 125.839 119.800 -0.071 0.000 2.310 156 Q HA 0.659 4.960 4.340 -0.065 0.000 0.270 156 Q C -1.224 174.887 176.000 0.184 0.000 1.025 156 Q CA -0.540 55.334 55.803 0.118 0.000 0.772 156 Q CB 2.030 31.002 28.738 0.390 0.000 1.253 156 Q HN 0.773 nan 8.270 nan 0.000 0.450 157 A N 3.216 126.101 122.820 0.108 0.000 2.488 157 A HA 0.581 4.863 4.320 -0.065 0.000 0.249 157 A C -0.049 177.600 177.584 0.107 0.000 1.083 157 A CA 0.597 52.692 52.037 0.096 0.000 0.768 157 A CB -0.094 18.939 19.000 0.055 0.000 1.017 157 A HN 0.846 nan 8.150 nan 0.000 0.496 158 T N -1.437 113.157 114.554 0.066 0.000 2.883 158 T HA 0.543 4.855 4.350 -0.065 0.000 0.296 158 T C -0.763 173.923 174.700 -0.024 0.000 1.117 158 T CA -0.645 61.449 62.100 -0.010 0.000 1.006 158 T CB 1.319 70.088 68.868 -0.166 0.000 1.191 158 T HN 1.361 nan 8.240 nan 0.000 0.508 159 C N 1.807 121.083 119.300 -0.040 0.000 2.407 159 C HA 0.807 5.228 4.460 -0.065 0.000 0.328 159 C C 1.548 176.502 174.990 -0.059 0.000 1.137 159 C CA 0.068 59.064 59.018 -0.036 0.000 1.390 159 C CB -0.605 27.128 27.740 -0.011 0.000 1.989 159 C HN 1.161 nan 8.230 nan 0.000 0.432 160 A N 3.566 126.336 122.820 -0.082 0.000 2.014 160 A HA -0.002 4.279 4.320 -0.065 0.000 0.218 160 A C 2.073 179.629 177.584 -0.046 0.000 1.163 160 A CA 2.047 54.022 52.037 -0.103 0.000 0.652 160 A CB -0.592 18.331 19.000 -0.128 0.000 0.808 160 A HN 1.126 nan 8.150 nan 0.000 0.449 161 T N -1.604 112.936 114.554 -0.024 0.000 2.951 161 T HA -0.113 4.198 4.350 -0.065 0.000 0.268 161 T C 1.937 176.643 174.700 0.009 0.000 1.073 161 T CA 1.713 63.813 62.100 -0.001 0.000 1.134 161 T CB -0.508 68.361 68.868 0.002 0.000 0.884 161 T HN 0.643 nan 8.240 nan 0.000 0.479 162 S N 0.449 116.152 115.700 0.005 0.000 2.503 162 S HA 0.438 4.870 4.470 -0.065 0.000 0.217 162 S C 2.079 176.697 174.600 0.031 0.000 0.999 162 S CA 0.597 58.806 58.200 0.015 0.000 0.914 162 S CB -0.470 62.736 63.200 0.011 0.000 0.782 162 S HN 1.120 nan 8.310 nan 0.000 0.520 163 G N 0.913 109.727 108.800 0.024 0.000 2.199 163 G HA2 -0.224 3.697 3.960 -0.065 0.000 0.254 163 G HA3 -0.224 3.697 3.960 -0.065 0.000 0.254 163 G C -0.401 174.534 174.900 0.058 0.000 0.982 163 G CA 0.071 45.205 45.100 0.058 0.000 0.632 163 G HN 0.570 nan 8.290 nan 0.000 0.529 164 D N 0.458 120.877 120.400 0.033 0.000 2.493 164 D HA 0.440 5.041 4.640 -0.065 0.000 0.240 164 D C 1.474 177.800 176.300 0.044 0.000 1.142 164 D CA 2.148 56.175 54.000 0.045 0.000 0.872 164 D CB 0.416 41.234 40.800 0.030 0.000 1.173 164 D HN 1.289 nan 8.370 nan 0.000 0.467 165 G N 1.658 110.520 108.800 0.104 0.000 2.253 165 G HA2 -0.333 3.588 3.960 -0.065 0.000 0.251 165 G HA3 -0.333 3.588 3.960 -0.065 0.000 0.251 165 G C 1.223 176.229 174.900 0.177 0.000 0.998 165 G CA 0.383 45.569 45.100 0.144 0.000 0.621 165 G HN 0.489 nan 8.290 nan 0.000 0.524 166 L N -0.941 120.333 121.223 0.085 0.000 2.056 166 L HA -0.006 4.295 4.340 -0.065 0.000 0.207 166 L C 2.411 179.500 176.870 0.365 0.000 1.078 166 L CA 1.906 56.768 54.840 0.036 0.000 0.749 166 L CB -0.551 41.436 42.059 -0.119 0.000 0.901 166 L HN 0.378 nan 8.230 nan 0.000 0.433 167 Y N 1.363 121.889 120.300 0.377 0.000 2.181 167 Y HA -0.278 4.232 4.550 -0.066 0.000 0.288 167 Y C 2.413 178.471 175.900 0.263 0.000 1.146 167 Y CA 1.858 60.188 58.100 0.383 0.000 1.164 167 Y CB 0.045 38.629 38.460 0.207 0.000 0.982 167 Y HN 0.143 nan 8.280 nan 0.000 0.515 168 E N -0.499 119.910 120.200 0.348 0.000 2.107 168 E HA -0.050 4.261 4.350 -0.065 0.000 0.191 168 E C 2.412 179.155 176.600 0.238 0.000 0.982 168 E CA 1.140 57.693 56.400 0.255 0.000 0.809 168 E CB -0.696 29.178 29.700 0.289 0.000 0.756 168 E HN 0.577 nan 8.360 nan 0.000 0.459 169 G N 0.559 109.584 108.800 0.376 0.000 2.402 169 G HA2 -0.205 3.716 3.960 -0.065 0.000 0.216 169 G HA3 -0.205 3.716 3.960 -0.065 0.000 0.216 169 G C 1.492 176.579 174.900 0.312 0.000 1.162 169 G CA 0.378 45.718 45.100 0.401 0.000 0.777 169 G HN 0.145 nan 8.290 nan 0.000 0.539 170 L N 0.336 121.747 121.223 0.312 0.000 2.141 170 L HA -0.041 4.261 4.340 -0.065 0.000 0.209 170 L C 2.517 179.401 176.870 0.024 0.000 1.094 170 L CA 1.263 56.272 54.840 0.282 0.000 0.763 170 L CB -0.299 41.951 42.059 0.318 0.000 0.908 170 L HN 0.212 nan 8.230 nan 0.000 0.437 171 D N -0.436 119.881 120.400 -0.137 0.000 2.097 171 D HA -0.265 4.336 4.640 -0.065 0.000 0.195 171 D C 1.954 178.171 176.300 -0.139 0.000 0.989 171 D CA 1.198 55.032 54.000 -0.276 0.000 0.827 171 D CB -0.158 40.450 40.800 -0.320 0.000 0.966 171 D HN 0.319 nan 8.370 nan 0.000 0.456 172 W N 0.484 121.630 121.300 -0.258 0.000 2.338 172 W HA -0.194 4.433 4.660 -0.054 0.000 0.304 172 W C 2.037 178.433 176.519 -0.205 0.000 1.212 172 W CA 1.305 58.446 57.345 -0.340 0.000 1.264 172 W CB -0.544 28.485 29.460 -0.717 0.000 1.142 172 W HN 0.116 nan 8.180 nan 0.000 0.512 173 L N 0.771 122.072 121.223 0.130 0.000 2.017 173 L HA -0.177 4.124 4.340 -0.065 0.000 0.208 173 L C 2.716 179.542 176.870 -0.074 0.000 1.073 173 L CA 2.647 57.500 54.840 0.021 0.000 0.745 173 L CB -1.580 40.690 42.059 0.352 0.000 0.894 173 L HN 0.082 nan 8.230 nan 0.000 0.432 174 S N -0.599 115.069 115.700 -0.054 0.000 2.387 174 S HA -0.210 4.221 4.470 -0.065 0.000 0.230 174 S C 1.894 176.358 174.600 -0.227 0.000 1.035 174 S CA 1.631 59.732 58.200 -0.165 0.000 1.014 174 S CB -0.450 62.340 63.200 -0.682 0.000 0.836 174 S HN 0.631 nan 8.310 nan 0.000 0.466 175 N N 0.275 118.782 118.700 -0.321 0.000 2.270 175 N HA -0.013 4.688 4.740 -0.065 0.000 0.181 175 N C 1.762 177.061 175.510 -0.351 0.000 1.016 175 N CA 0.815 53.672 53.050 -0.322 0.000 0.870 175 N CB -0.226 38.048 38.487 -0.356 0.000 0.979 175 N HN 0.475 nan 8.380 nan 0.000 0.431 176 Q N 0.489 119.980 119.800 -0.515 0.000 2.123 176 Q HA 0.018 4.319 4.340 -0.065 0.000 0.199 176 Q C 1.964 177.830 176.000 -0.223 0.000 0.966 176 Q CA 0.666 56.182 55.803 -0.479 0.000 0.845 176 Q CB -0.361 27.927 28.738 -0.751 0.000 0.907 176 Q HN 0.241 nan 8.270 nan 0.000 0.439 177 L N 0.863 121.995 121.223 -0.152 0.000 2.179 177 L HA -0.076 4.225 4.340 -0.065 0.000 0.208 177 L C 2.340 179.243 176.870 0.054 0.000 1.096 177 L CA 1.423 56.245 54.840 -0.030 0.000 0.779 177 L CB -0.738 41.322 42.059 0.002 0.000 0.922 177 L HN 0.294 nan 8.230 nan 0.000 0.443 178 R N -0.774 119.710 120.500 -0.026 0.000 2.148 178 R HA -0.093 4.208 4.340 -0.065 0.000 0.227 178 R C 1.605 178.045 176.300 0.234 0.000 1.103 178 R CA 1.751 57.872 56.100 0.034 0.000 0.983 178 R CB -0.738 29.482 30.300 -0.133 0.000 0.874 178 R HN 0.423 nan 8.270 nan 0.000 0.451 179 N N 0.259 119.004 118.700 0.075 0.000 2.251 179 N HA -0.089 4.613 4.740 -0.065 0.000 0.181 179 N C 0.658 176.192 175.510 0.040 0.000 1.019 179 N CA 0.062 53.138 53.050 0.043 0.000 0.862 179 N CB 0.064 38.532 38.487 -0.031 0.000 0.992 179 N HN 0.232 nan 8.380 nan 0.000 0.429 180 Q N 0.000 119.821 119.800 0.035 0.000 2.315 180 Q HA 0.000 4.301 4.340 -0.065 0.000 0.214 180 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 180 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481