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 3dtk_1_A DATA FIRST_RESID 8 DATA SEQUENCE PTALAAAKAR MRELAASYGA GLPGRDTHSL MHGLDGITLT FMPMGQRDGA DATA SEQUENCE YDPEHHVILI NSQVRPERQR FTLAHEISHA LLLGDDDLLS DLHDEYEGDR DATA SEQUENCE LEQVIETLCN VGAAALLMPA ELIDDLLTRF GPTGRALAEL ARRADVSATS DATA SEQUENCE ALYALAERTA PPVIYAVCAL SRXXXXXXXX XAKELTVRAS SASAGVKYSL DATA SEQUENCE SAGTPVPDDH PAALALDTRL PLAQDSYVPF RSGRRMPAYV DAFPERQRVL DATA SEQUENCE VSFALP 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.311 177.300 0.019 0.000 1.155 8 P CA 0.000 63.111 63.100 0.018 0.000 0.800 8 P CB 0.000 31.711 31.700 0.019 0.000 0.726 9 T N -1.727 112.840 114.554 0.022 0.000 2.874 9 T HA 0.591 4.941 4.350 -0.000 0.000 0.281 9 T C 1.435 176.159 174.700 0.039 0.000 0.994 9 T CA -0.002 62.113 62.100 0.024 0.000 1.015 9 T CB 1.399 70.281 68.868 0.023 0.000 1.028 9 T HN 0.503 nan 8.240 nan 0.000 0.523 10 A N 0.922 123.770 122.820 0.046 0.000 1.909 10 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 10 A C 2.144 179.790 177.584 0.104 0.000 1.223 10 A CA 2.147 54.232 52.037 0.080 0.000 0.658 10 A CB -1.256 17.802 19.000 0.097 0.000 0.831 10 A HN 0.845 nan 8.150 nan 0.000 0.462 11 L N -0.795 120.503 121.223 0.126 0.000 2.131 11 L HA -0.028 4.311 4.340 -0.000 0.000 0.210 11 L C 2.579 179.475 176.870 0.044 0.000 1.092 11 L CA 2.152 57.048 54.840 0.094 0.000 0.759 11 L CB -0.716 41.404 42.059 0.102 0.000 0.903 11 L HN 0.382 nan 8.230 nan 0.000 0.435 12 A N -1.185 121.660 122.820 0.042 0.000 1.975 12 A HA 0.185 4.505 4.320 -0.000 0.000 0.215 12 A C 2.383 179.982 177.584 0.025 0.000 1.170 12 A CA 1.052 53.106 52.037 0.028 0.000 0.656 12 A CB -0.736 18.280 19.000 0.028 0.000 0.821 12 A HN 0.475 nan 8.150 nan 0.000 0.449 13 A N 0.094 122.932 122.820 0.031 0.000 1.897 13 A HA 0.263 4.583 4.320 -0.000 0.000 0.215 13 A C 2.473 180.071 177.584 0.023 0.000 1.181 13 A CA 1.746 53.799 52.037 0.027 0.000 0.620 13 A CB -0.964 18.055 19.000 0.031 0.000 0.821 13 A HN 0.912 nan 8.150 nan 0.000 0.443 14 A N 0.134 122.970 122.820 0.027 0.000 1.865 14 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 14 A C 2.116 179.696 177.584 -0.007 0.000 1.191 14 A CA 1.939 53.982 52.037 0.011 0.000 0.623 14 A CB -0.528 18.475 19.000 0.005 0.000 0.826 14 A HN 0.522 nan 8.150 nan 0.000 0.444 15 K N -0.400 119.996 120.400 -0.008 0.000 2.063 15 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 15 K C 2.315 178.912 176.600 -0.006 0.000 1.048 15 K CA 1.203 57.481 56.287 -0.014 0.000 0.928 15 K CB -0.379 32.116 32.500 -0.008 0.000 0.713 15 K HN 0.459 nan 8.250 nan 0.000 0.442 16 A N 1.509 124.331 122.820 0.004 0.000 1.908 16 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 16 A C 2.115 179.702 177.584 0.005 0.000 1.181 16 A CA 1.844 53.886 52.037 0.008 0.000 0.627 16 A CB -0.447 18.561 19.000 0.013 0.000 0.818 16 A HN 0.150 nan 8.150 nan 0.000 0.445 17 R N -1.012 119.491 120.500 0.004 0.000 2.062 17 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 17 R C 2.083 178.380 176.300 -0.005 0.000 1.136 17 R CA 2.135 58.237 56.100 0.003 0.000 0.948 17 R CB -0.672 29.632 30.300 0.007 0.000 0.845 17 R HN 0.435 nan 8.270 nan 0.000 0.430 18 M N 0.508 120.098 119.600 -0.017 0.000 2.144 18 M HA -0.140 4.340 4.480 -0.000 0.000 0.260 18 M C 1.908 178.190 176.300 -0.030 0.000 1.067 18 M CA 1.787 57.067 55.300 -0.034 0.000 1.095 18 M CB -0.177 32.390 32.600 -0.054 0.000 1.365 18 M HN 0.108 nan 8.290 nan 0.000 0.406 19 R N -0.408 120.082 120.500 -0.018 0.000 2.081 19 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 19 R C 2.168 178.469 176.300 0.001 0.000 1.131 19 R CA 1.860 57.955 56.100 -0.008 0.000 0.960 19 R CB -0.509 29.792 30.300 0.002 0.000 0.856 19 R HN 0.567 nan 8.270 nan 0.000 0.436 20 E N 0.542 120.745 120.200 0.005 0.000 2.118 20 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 20 E C 2.043 178.652 176.600 0.015 0.000 0.992 20 E CA 1.032 57.438 56.400 0.011 0.000 0.804 20 E CB -0.029 29.677 29.700 0.011 0.000 0.741 20 E HN 0.307 nan 8.360 nan 0.000 0.458 21 L N 0.325 121.553 121.223 0.008 0.000 1.993 21 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 21 L C 2.696 179.583 176.870 0.027 0.000 1.074 21 L CA 0.958 55.808 54.840 0.015 0.000 0.746 21 L CB -0.707 41.349 42.059 -0.004 0.000 0.896 21 L HN 0.133 nan 8.230 nan 0.000 0.435 22 A N 0.376 123.190 122.820 -0.009 0.000 1.927 22 A HA -0.308 4.011 4.320 -0.000 0.000 0.220 22 A C 2.517 180.130 177.584 0.048 0.000 1.185 22 A CA 2.310 54.337 52.037 -0.016 0.000 0.639 22 A CB -0.897 18.073 19.000 -0.051 0.000 0.820 22 A HN 0.478 nan 8.150 nan 0.000 0.451 23 A N -0.497 122.345 122.820 0.036 0.000 1.883 23 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 23 A C 2.462 180.081 177.584 0.058 0.000 1.186 23 A CA 2.364 54.427 52.037 0.043 0.000 0.624 23 A CB -1.001 18.015 19.000 0.028 0.000 0.822 23 A HN 0.559 nan 8.150 nan 0.000 0.444 24 S N -1.296 114.439 115.700 0.059 0.000 2.361 24 S HA -0.179 4.290 4.470 -0.000 0.000 0.214 24 S C 1.811 176.460 174.600 0.082 0.000 1.034 24 S CA 1.350 59.582 58.200 0.053 0.000 1.025 24 S CB -0.977 62.249 63.200 0.043 0.000 0.996 24 S HN 0.654 nan 8.310 nan 0.000 0.422 25 Y N 2.785 123.070 120.300 -0.024 0.000 2.029 25 Y HA -0.321 4.228 4.550 -0.000 0.000 0.269 25 Y C 2.473 178.360 175.900 -0.021 0.000 1.201 25 Y CA 1.686 59.768 58.100 -0.029 0.000 1.115 25 Y CB -1.203 37.232 38.460 -0.041 0.000 0.945 25 Y HN 0.229 nan 8.280 nan 0.000 0.497 26 G N -0.563 108.461 108.800 0.374 0.000 2.421 26 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.216 26 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.216 26 G C 1.878 176.833 174.900 0.092 0.000 1.171 26 G CA 1.607 46.859 45.100 0.254 0.000 0.775 26 G HN 0.766 nan 8.290 nan 0.000 0.543 27 A N 0.814 123.670 122.820 0.060 0.000 1.915 27 A HA 0.003 4.322 4.320 -0.000 0.000 0.220 27 A C 2.427 180.011 177.584 -0.001 0.000 1.198 27 A CA 2.168 54.220 52.037 0.025 0.000 0.647 27 A CB -1.141 17.869 19.000 0.017 0.000 0.825 27 A HN 0.853 nan 8.150 nan 0.000 0.456 28 G N -0.998 107.778 108.800 -0.040 0.000 3.374 28 G HA2 0.433 4.392 3.960 -0.000 0.000 0.252 28 G HA3 0.433 4.392 3.960 -0.000 0.000 0.252 28 G C 0.029 174.880 174.900 -0.081 0.000 1.326 28 G CA -0.266 44.791 45.100 -0.071 0.000 1.133 28 G HN 0.341 nan 8.290 nan 0.000 0.528 29 L N 0.696 121.903 121.223 -0.027 0.000 2.346 29 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 29 L C -1.838 175.054 176.870 0.037 0.000 1.007 29 L CA -2.114 52.731 54.840 0.008 0.000 0.818 29 L CB 2.777 44.870 42.059 0.056 0.000 1.284 29 L HN -0.077 nan 8.230 nan 0.000 0.424 30 P HA 0.168 nan 4.420 nan 0.000 0.232 30 P C 0.216 177.551 177.300 0.058 0.000 1.738 30 P CA 0.297 63.429 63.100 0.053 0.000 0.948 30 P CB 0.006 31.743 31.700 0.061 0.000 1.943 31 G N 1.841 110.676 108.800 0.058 0.000 2.603 31 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 31 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 31 G C 0.078 175.028 174.900 0.083 0.000 1.286 31 G CA -0.850 44.288 45.100 0.063 0.000 0.871 31 G HN 0.237 nan 8.290 nan 0.000 0.568 32 R N 0.500 121.048 120.500 0.080 0.000 2.472 32 R HA 0.178 4.517 4.340 -0.000 0.000 0.279 32 R C 0.899 177.255 176.300 0.093 0.000 0.953 32 R CA 0.413 56.568 56.100 0.091 0.000 1.088 32 R CB -0.295 30.051 30.300 0.077 0.000 1.197 32 R HN 0.871 nan 8.270 nan 0.000 0.536 33 D N 0.225 120.680 120.400 0.092 0.000 2.443 33 D HA -0.073 4.567 4.640 -0.000 0.000 0.234 33 D C 0.332 176.704 176.300 0.121 0.000 1.172 33 D CA 0.338 54.397 54.000 0.097 0.000 0.878 33 D CB 0.934 41.790 40.800 0.094 0.000 1.204 33 D HN -0.196 nan 8.370 nan 0.000 0.453 34 T N 0.806 115.432 114.554 0.119 0.000 2.759 34 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 34 T C 1.621 176.401 174.700 0.134 0.000 1.042 34 T CA 1.761 63.934 62.100 0.121 0.000 1.140 34 T CB -0.525 68.409 68.868 0.109 0.000 0.864 34 T HN 0.570 nan 8.240 nan 0.000 0.455 35 H N 0.001 119.119 119.070 0.080 0.000 2.389 35 H HA 0.063 4.619 4.556 -0.000 0.000 0.299 35 H C 2.550 177.939 175.328 0.102 0.000 1.081 35 H CA 1.557 57.653 56.048 0.079 0.000 1.345 35 H CB -0.030 29.756 29.762 0.039 0.000 1.393 35 H HN 0.245 nan 8.280 nan 0.000 0.520 36 S N -0.739 115.102 115.700 0.235 0.000 2.436 36 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 36 S C 2.042 176.764 174.600 0.204 0.000 1.014 36 S CA 0.480 58.805 58.200 0.208 0.000 0.950 36 S CB -0.184 63.111 63.200 0.157 0.000 0.784 36 S HN 0.390 nan 8.310 nan 0.000 0.504 37 L N 0.780 122.115 121.223 0.186 0.000 2.083 37 L HA -0.118 4.221 4.340 -0.000 0.000 0.209 37 L C 2.655 179.653 176.870 0.213 0.000 1.083 37 L CA 1.371 56.339 54.840 0.213 0.000 0.752 37 L CB -0.478 41.657 42.059 0.126 0.000 0.899 37 L HN 0.405 nan 8.230 nan 0.000 0.433 38 M N -1.524 118.163 119.600 0.145 0.000 2.059 38 M HA -0.256 4.224 4.480 -0.000 0.000 0.259 38 M C 2.392 178.787 176.300 0.157 0.000 1.072 38 M CA 1.750 57.115 55.300 0.109 0.000 1.117 38 M CB -0.918 31.693 32.600 0.018 0.000 1.320 38 M HN 0.267 nan 8.290 nan 0.000 0.408 39 H N 0.023 119.130 119.070 0.062 0.000 2.394 39 H HA -0.157 4.399 4.556 -0.000 0.000 0.297 39 H C 1.974 177.312 175.328 0.016 0.000 1.113 39 H CA 1.352 57.429 56.048 0.048 0.000 1.277 39 H CB -0.040 29.760 29.762 0.064 0.000 1.370 39 H HN 0.462 nan 8.280 nan 0.000 0.506 40 G N 0.755 109.559 108.800 0.006 0.000 2.509 40 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 40 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 40 G C 0.716 175.550 174.900 -0.109 0.000 1.124 40 G CA -0.131 44.840 45.100 -0.214 0.000 0.776 40 G HN 0.205 nan 8.290 nan 0.000 0.547 41 L N 1.738 123.010 121.223 0.081 0.000 2.565 41 L HA 0.080 4.420 4.340 -0.000 0.000 0.275 41 L C 0.145 177.021 176.870 0.010 0.000 1.137 41 L CA -0.483 54.414 54.840 0.095 0.000 0.915 41 L CB 0.561 42.668 42.059 0.081 0.000 1.232 41 L HN -0.077 nan 8.230 nan 0.000 0.473 42 D N 4.703 125.103 120.400 0.000 0.000 2.606 42 D HA 0.122 4.762 4.640 -0.000 0.000 0.234 42 D C 0.989 177.274 176.300 -0.025 0.000 1.140 42 D CA 0.701 54.679 54.000 -0.035 0.000 1.182 42 D CB -0.224 40.557 40.800 -0.033 0.000 1.130 42 D HN 0.719 nan 8.370 nan 0.000 0.485 43 G N 2.855 111.643 108.800 -0.019 0.000 2.438 43 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.272 43 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.272 43 G C -0.010 174.894 174.900 0.006 0.000 0.991 43 G CA -0.111 44.981 45.100 -0.013 0.000 1.348 43 G HN 0.506 nan 8.290 nan 0.000 0.483 44 I N 0.492 121.085 120.570 0.038 0.000 2.686 44 I HA 0.279 4.449 4.170 -0.000 0.000 0.295 44 I C 0.450 176.603 176.117 0.060 0.000 1.114 44 I CA -0.929 60.417 61.300 0.076 0.000 1.038 44 I CB 2.380 40.440 38.000 0.100 0.000 1.238 44 I HN 0.173 nan 8.210 nan 0.000 0.420 45 T N 6.325 120.922 114.554 0.071 0.000 2.743 45 T HA 0.187 4.536 4.350 -0.000 0.000 0.290 45 T C -0.249 174.457 174.700 0.011 0.000 0.908 45 T CA -0.079 62.047 62.100 0.042 0.000 1.092 45 T CB -0.102 68.794 68.868 0.046 0.000 0.882 45 T HN 0.189 nan 8.240 nan 0.000 0.531 46 L N 5.272 126.481 121.223 -0.024 0.000 2.259 46 L HA 0.433 4.773 4.340 -0.000 0.000 0.288 46 L C -0.103 176.657 176.870 -0.183 0.000 1.051 46 L CA 0.165 54.931 54.840 -0.123 0.000 0.824 46 L CB 0.522 42.511 42.059 -0.117 0.000 1.206 46 L HN 0.441 nan 8.230 nan 0.000 0.429 47 T N 5.747 120.161 114.554 -0.234 0.000 2.779 47 T HA 0.504 4.854 4.350 -0.000 0.000 0.280 47 T C -0.525 173.989 174.700 -0.311 0.000 0.987 47 T CA 0.003 62.005 62.100 -0.163 0.000 0.966 47 T CB 0.357 69.192 68.868 -0.054 0.000 0.933 47 T HN 0.224 nan 8.240 nan 0.000 0.442 48 F N 4.628 124.588 119.950 0.018 0.000 2.404 48 F HA 0.729 5.256 4.527 -0.000 0.000 0.339 48 F C 0.568 176.378 175.800 0.017 0.000 1.105 48 F CA -0.823 57.187 58.000 0.017 0.000 1.087 48 F CB 0.980 39.988 39.000 0.014 0.000 1.143 48 F HN 0.436 nan 8.300 nan 0.000 0.491 49 M N 1.634 121.337 119.600 0.170 0.000 2.853 49 M HA 0.470 4.950 4.480 -0.000 0.000 0.273 49 M C -3.294 173.055 176.300 0.082 0.000 1.128 49 M CA -2.155 53.206 55.300 0.103 0.000 0.814 49 M CB 1.884 34.520 32.600 0.060 0.000 1.667 49 M HN 0.014 nan 8.290 nan 0.000 0.519 50 P HA 0.313 nan 4.420 nan 0.000 0.271 50 P C -0.794 176.527 177.300 0.035 0.000 1.220 50 P CA 0.145 63.273 63.100 0.046 0.000 0.768 50 P CB 0.342 32.063 31.700 0.036 0.000 0.848 51 M N 2.283 121.902 119.600 0.032 0.000 2.911 51 M HA 0.242 4.722 4.480 -0.000 0.000 0.381 51 M C 1.105 177.416 176.300 0.018 0.000 1.287 51 M CA -0.140 55.174 55.300 0.023 0.000 0.858 51 M CB 0.378 32.992 32.600 0.023 0.000 1.385 51 M HN 0.620 nan 8.290 nan 0.000 0.504 52 G N 1.923 110.734 108.800 0.018 0.000 2.634 52 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.318 52 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.318 52 G C 0.024 174.932 174.900 0.013 0.000 1.207 52 G CA 0.398 45.507 45.100 0.014 0.000 0.987 52 G HN 0.548 nan 8.290 nan 0.000 0.547 53 Q N 0.618 120.423 119.800 0.009 0.000 2.824 53 Q HA 0.644 4.984 4.340 -0.000 0.000 0.371 53 Q C 0.253 176.256 176.000 0.004 0.000 1.071 53 Q CA 0.116 55.923 55.803 0.007 0.000 1.064 53 Q CB 0.934 29.674 28.738 0.004 0.000 1.332 53 Q HN 0.513 nan 8.270 nan 0.000 0.445 54 R N 0.786 121.290 120.500 0.007 0.000 2.569 54 R HA 0.170 4.510 4.340 -0.000 0.000 0.293 54 R C -0.517 175.787 176.300 0.007 0.000 1.186 54 R CA -0.114 55.988 56.100 0.003 0.000 0.956 54 R CB 0.834 31.137 30.300 0.005 0.000 1.196 54 R HN 0.285 nan 8.270 nan 0.000 0.444 55 D N 1.988 122.387 120.400 -0.002 0.000 2.149 55 D HA -0.066 4.574 4.640 -0.000 0.000 0.198 55 D C 0.830 177.137 176.300 0.012 0.000 0.990 55 D CA 1.786 55.791 54.000 0.009 0.000 0.839 55 D CB 0.449 41.246 40.800 -0.006 0.000 0.948 55 D HN 0.707 nan 8.370 nan 0.000 0.460 56 G N -1.146 107.652 108.800 -0.003 0.000 2.441 56 G HA2 0.553 4.513 3.960 -0.000 0.000 0.294 56 G HA3 0.553 4.513 3.960 -0.000 0.000 0.294 56 G C -1.980 172.937 174.900 0.027 0.000 1.393 56 G CA 0.002 45.106 45.100 0.007 0.000 0.796 56 G HN 0.335 nan 8.290 nan 0.000 0.494 57 A N -1.269 121.584 122.820 0.055 0.000 2.610 57 A HA 0.787 5.107 4.320 -0.000 0.000 0.291 57 A C -2.276 175.413 177.584 0.175 0.000 1.086 57 A CA -0.576 51.523 52.037 0.104 0.000 0.677 57 A CB 1.760 20.796 19.000 0.061 0.000 1.278 57 A HN 2.109 nan 8.150 nan 0.000 0.414 58 Y N 1.187 121.514 120.300 0.044 0.000 2.346 58 Y HA 0.609 5.159 4.550 -0.000 0.000 0.332 58 Y C -1.403 174.456 175.900 -0.068 0.000 0.985 58 Y CA -1.447 56.639 58.100 -0.022 0.000 1.112 58 Y CB 1.868 40.296 38.460 -0.053 0.000 1.170 58 Y HN 0.651 nan 8.280 nan 0.000 0.447 59 D N 8.860 128.986 120.400 -0.458 0.000 2.472 59 D HA 0.372 5.011 4.640 -0.000 0.000 0.234 59 D C -2.197 173.629 176.300 -0.790 0.000 1.088 59 D CA -2.547 51.143 54.000 -0.516 0.000 0.882 59 D CB 1.871 42.573 40.800 -0.163 0.000 1.037 59 D HN 0.357 nan 8.370 nan 0.000 0.520 60 P HA 0.000 nan 4.420 nan 0.000 0.231 60 P C 0.846 177.672 177.300 -0.790 0.000 1.168 60 P CA 0.527 63.053 63.100 -0.957 0.000 0.779 60 P CB 0.828 32.065 31.700 -0.772 0.000 0.844 61 E N -0.029 119.801 120.200 -0.617 0.000 2.028 61 E HA -0.145 4.204 4.350 -0.000 0.000 0.190 61 E C 1.234 177.570 176.600 -0.439 0.000 0.984 61 E CA 1.082 57.158 56.400 -0.539 0.000 0.800 61 E CB -0.568 28.770 29.700 -0.602 0.000 0.758 61 E HN 0.579 nan 8.360 nan 0.000 0.448 62 H N -0.890 118.072 119.070 -0.180 0.000 2.524 62 H HA 0.143 4.698 4.556 -0.000 0.000 0.280 62 H C -0.611 174.728 175.328 0.020 0.000 1.018 62 H CA -0.194 55.821 56.048 -0.055 0.000 1.165 62 H CB -0.146 29.588 29.762 -0.046 0.000 1.411 62 H HN 0.209 nan 8.280 nan 0.000 0.569 63 H N 0.068 119.138 119.070 -0.001 0.000 2.499 63 H HA -0.102 4.453 4.556 -0.000 0.000 0.321 63 H C -0.895 174.499 175.328 0.110 0.000 1.026 63 H CA 0.657 56.741 56.048 0.060 0.000 1.077 63 H CB -1.000 28.800 29.762 0.062 0.000 1.612 63 H HN 0.250 nan 8.280 nan 0.000 0.374 64 V N 2.239 122.264 119.914 0.186 0.000 2.789 64 V HA 0.468 4.588 4.120 -0.000 0.000 0.300 64 V C -0.551 175.656 176.094 0.187 0.000 1.184 64 V CA -0.835 61.560 62.300 0.158 0.000 0.930 64 V CB 1.624 33.504 31.823 0.095 0.000 1.041 64 V HN 0.366 nan 8.190 nan 0.000 0.430 65 I N 6.924 127.577 120.570 0.137 0.000 2.385 65 I HA 0.474 4.644 4.170 -0.000 0.000 0.294 65 I C -0.410 175.681 176.117 -0.044 0.000 0.988 65 I CA -0.447 60.905 61.300 0.086 0.000 1.265 65 I CB 1.518 39.504 38.000 -0.023 0.000 1.388 65 I HN 0.429 nan 8.210 nan 0.000 0.480 66 L N 7.121 128.322 121.223 -0.035 0.000 2.341 66 L HA 0.596 4.936 4.340 -0.000 0.000 0.278 66 L C -0.604 176.198 176.870 -0.112 0.000 1.005 66 L CA -0.543 54.242 54.840 -0.091 0.000 0.818 66 L CB 1.936 43.979 42.059 -0.026 0.000 1.259 66 L HN 0.474 nan 8.230 nan 0.000 0.418 67 I N 2.945 123.398 120.570 -0.195 0.000 2.468 67 I HA 0.176 4.346 4.170 -0.000 0.000 0.284 67 I C -0.196 175.963 176.117 0.069 0.000 1.038 67 I CA -0.689 60.556 61.300 -0.091 0.000 1.083 67 I CB 1.800 39.697 38.000 -0.171 0.000 1.223 67 I HN 0.585 nan 8.210 nan 0.000 0.443 68 N N 3.763 122.509 118.700 0.075 0.000 2.315 68 N HA -0.095 4.645 4.740 -0.000 0.000 0.270 68 N C 1.217 176.820 175.510 0.155 0.000 1.329 68 N CA 0.467 53.573 53.050 0.094 0.000 0.860 68 N CB 0.867 39.391 38.487 0.061 0.000 1.095 68 N HN 0.697 nan 8.380 nan 0.000 0.487 69 S N 2.931 118.730 115.700 0.165 0.000 2.436 69 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 69 S C 1.458 176.106 174.600 0.081 0.000 1.014 69 S CA 0.442 58.737 58.200 0.159 0.000 0.950 69 S CB -0.044 63.248 63.200 0.153 0.000 0.784 69 S HN 0.655 nan 8.310 nan 0.000 0.504 70 Q N 1.435 121.274 119.800 0.066 0.000 2.045 70 Q HA -0.054 4.286 4.340 -0.000 0.000 0.206 70 Q C 1.449 177.471 176.000 0.038 0.000 0.991 70 Q CA 1.469 57.297 55.803 0.042 0.000 0.851 70 Q CB -0.918 27.841 28.738 0.035 0.000 0.911 70 Q HN 0.716 nan 8.270 nan 0.000 0.418 71 V N 0.801 120.743 119.914 0.047 0.000 3.484 71 V HA -0.024 4.095 4.120 -0.000 0.000 0.304 71 V C 0.394 176.510 176.094 0.037 0.000 1.116 71 V CA -0.721 61.603 62.300 0.041 0.000 1.187 71 V CB 0.335 32.187 31.823 0.049 0.000 1.062 71 V HN 0.361 nan 8.190 nan 0.000 0.489 72 R N 2.052 122.569 120.500 0.029 0.000 2.594 72 R HA 0.309 4.649 4.340 -0.000 0.000 0.272 72 R C -2.031 174.288 176.300 0.033 0.000 1.074 72 R CA -0.978 55.135 56.100 0.022 0.000 1.105 72 R CB -0.208 30.101 30.300 0.015 0.000 1.008 72 R HN 0.523 nan 8.270 nan 0.000 0.472 73 P HA -0.315 nan 4.420 nan 0.000 0.218 73 P C 1.093 178.424 177.300 0.052 0.000 1.154 73 P CA 1.832 64.949 63.100 0.029 0.000 0.872 73 P CB -0.017 31.691 31.700 0.012 0.000 0.790 74 E N 0.120 120.344 120.200 0.040 0.000 2.019 74 E HA -0.285 4.065 4.350 -0.000 0.000 0.208 74 E C 2.055 178.705 176.600 0.082 0.000 1.030 74 E CA 1.586 58.012 56.400 0.043 0.000 0.856 74 E CB -0.361 29.343 29.700 0.008 0.000 0.781 74 E HN 0.110 nan 8.360 nan 0.000 0.471 75 R N -0.049 120.495 120.500 0.072 0.000 2.148 75 R HA -0.117 4.222 4.340 -0.000 0.000 0.227 75 R C 2.623 179.019 176.300 0.160 0.000 1.103 75 R CA 1.265 57.435 56.100 0.117 0.000 0.983 75 R CB -0.196 30.144 30.300 0.067 0.000 0.874 75 R HN 0.411 nan 8.270 nan 0.000 0.451 76 Q N 0.643 120.523 119.800 0.133 0.000 2.020 76 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 76 Q C 2.185 178.294 176.000 0.183 0.000 0.982 76 Q CA 1.698 57.599 55.803 0.163 0.000 0.838 76 Q CB -0.024 28.801 28.738 0.145 0.000 0.899 76 Q HN 0.172 nan 8.270 nan 0.000 0.423 77 R N -0.682 119.917 120.500 0.164 0.000 2.103 77 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 77 R C 2.022 178.431 176.300 0.180 0.000 1.142 77 R CA 1.701 57.896 56.100 0.159 0.000 0.960 77 R CB -0.399 29.984 30.300 0.138 0.000 0.858 77 R HN 0.285 nan 8.270 nan 0.000 0.439 78 F N 0.966 120.945 119.950 0.048 0.000 2.128 78 F HA -0.080 4.447 4.527 -0.000 0.000 0.295 78 F C 2.176 178.012 175.800 0.059 0.000 1.100 78 F CA 1.910 59.937 58.000 0.044 0.000 1.260 78 F CB -0.573 38.445 39.000 0.030 0.000 1.009 78 F HN -0.041 nan 8.300 nan 0.000 0.476 79 T N 1.250 115.888 114.554 0.141 0.000 2.822 79 T HA -0.209 4.141 4.350 -0.000 0.000 0.270 79 T C 1.843 176.545 174.700 0.004 0.000 1.064 79 T CA 1.450 63.568 62.100 0.029 0.000 1.131 79 T CB -0.503 68.393 68.868 0.046 0.000 0.858 79 T HN 0.162 nan 8.240 nan 0.000 0.483 80 L N 1.359 122.592 121.223 0.017 0.000 1.988 80 L HA 0.147 4.487 4.340 -0.000 0.000 0.207 80 L C 2.689 179.497 176.870 -0.103 0.000 1.071 80 L CA 1.999 56.826 54.840 -0.021 0.000 0.744 80 L CB -1.171 40.914 42.059 0.042 0.000 0.893 80 L HN 0.199 nan 8.230 nan 0.000 0.433 81 A N -1.355 121.383 122.820 -0.137 0.000 1.948 81 A HA -0.367 3.953 4.320 -0.000 0.000 0.220 81 A C 2.287 179.684 177.584 -0.311 0.000 1.177 81 A CA 2.202 54.096 52.037 -0.237 0.000 0.636 81 A CB -1.243 17.607 19.000 -0.251 0.000 0.815 81 A HN 0.782 nan 8.150 nan 0.000 0.449 82 H N -0.706 118.095 119.070 -0.448 0.000 2.353 82 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 82 H C 1.863 177.056 175.328 -0.224 0.000 1.090 82 H CA 1.794 57.608 56.048 -0.390 0.000 1.327 82 H CB 0.158 29.694 29.762 -0.376 0.000 1.383 82 H HN 0.408 nan 8.280 nan 0.000 0.508 83 E N -0.091 120.089 120.200 -0.034 0.000 2.230 83 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 83 E C 2.238 178.676 176.600 -0.270 0.000 0.987 83 E CA 0.320 56.692 56.400 -0.048 0.000 0.841 83 E CB 0.079 29.780 29.700 0.001 0.000 0.783 83 E HN 0.486 nan 8.360 nan 0.000 0.481 84 I N 1.369 121.757 120.570 -0.304 0.000 2.142 84 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 84 I C 2.278 178.161 176.117 -0.390 0.000 1.078 84 I CA 1.199 62.252 61.300 -0.412 0.000 1.343 84 I CB -0.546 37.147 38.000 -0.512 0.000 1.046 84 I HN -0.087 nan 8.210 nan 0.000 0.405 85 S N -1.061 114.432 115.700 -0.344 0.000 2.387 85 S HA -0.312 4.158 4.470 -0.000 0.000 0.230 85 S C 2.072 176.561 174.600 -0.185 0.000 1.035 85 S CA 1.649 59.680 58.200 -0.282 0.000 1.014 85 S CB -0.736 62.272 63.200 -0.321 0.000 0.836 85 S HN 0.593 nan 8.310 nan 0.000 0.466 86 H N 0.688 119.568 119.070 -0.317 0.000 2.353 86 H HA -0.039 4.516 4.556 -0.000 0.000 0.300 86 H C 2.288 177.521 175.328 -0.159 0.000 1.090 86 H CA 0.951 56.878 56.048 -0.201 0.000 1.327 86 H CB -0.159 29.538 29.762 -0.109 0.000 1.383 86 H HN 0.433 nan 8.280 nan 0.000 0.508 87 A N 1.190 123.781 122.820 -0.381 0.000 1.902 87 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 87 A C 2.502 180.006 177.584 -0.134 0.000 1.181 87 A CA 1.277 53.057 52.037 -0.428 0.000 0.623 87 A CB -0.684 17.903 19.000 -0.688 0.000 0.818 87 A HN 0.440 nan 8.150 nan 0.000 0.443 88 L N -1.213 119.936 121.223 -0.124 0.000 2.141 88 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 88 L C 2.529 179.391 176.870 -0.012 0.000 1.094 88 L CA 0.864 55.675 54.840 -0.048 0.000 0.763 88 L CB -0.722 41.302 42.059 -0.058 0.000 0.908 88 L HN 0.400 nan 8.230 nan 0.000 0.437 89 L N 0.237 121.457 121.223 -0.005 0.000 2.017 89 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 89 L C 2.308 179.212 176.870 0.056 0.000 1.073 89 L CA 1.722 56.579 54.840 0.029 0.000 0.745 89 L CB -0.388 41.702 42.059 0.051 0.000 0.894 89 L HN 0.058 nan 8.230 nan 0.000 0.432 90 L N -0.224 121.040 121.223 0.068 0.000 2.191 90 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 90 L C 2.478 179.378 176.870 0.051 0.000 1.103 90 L CA 1.649 56.529 54.840 0.066 0.000 0.769 90 L CB -1.592 40.498 42.059 0.051 0.000 0.908 90 L HN 0.364 nan 8.230 nan 0.000 0.438 91 G N -1.781 107.045 108.800 0.043 0.000 2.402 91 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 91 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 91 G C 0.695 175.616 174.900 0.034 0.000 1.162 91 G CA 0.135 45.260 45.100 0.040 0.000 0.777 91 G HN 0.325 nan 8.290 nan 0.000 0.539 92 D N 0.601 121.020 120.400 0.032 0.000 2.336 92 D HA 0.099 4.739 4.640 -0.000 0.000 0.249 92 D C 0.148 176.471 176.300 0.038 0.000 1.213 92 D CA -0.256 53.762 54.000 0.030 0.000 0.870 92 D CB 0.856 41.671 40.800 0.026 0.000 1.076 92 D HN -0.004 nan 8.370 nan 0.000 0.483 93 D N 2.752 123.171 120.400 0.032 0.000 2.224 93 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 93 D C 1.030 177.354 176.300 0.041 0.000 0.965 93 D CA 0.650 54.670 54.000 0.033 0.000 0.852 93 D CB 0.536 41.347 40.800 0.018 0.000 0.947 93 D HN 0.522 nan 8.370 nan 0.000 0.494 94 D N 0.810 121.232 120.400 0.036 0.000 2.077 94 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 94 D C 2.291 178.622 176.300 0.052 0.000 0.983 94 D CA 0.184 54.207 54.000 0.039 0.000 0.841 94 D CB -0.582 40.236 40.800 0.030 0.000 0.992 94 D HN 0.150 nan 8.370 nan 0.000 0.450 95 L N 0.487 121.737 121.223 0.044 0.000 2.081 95 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 95 L C 2.372 179.281 176.870 0.065 0.000 1.080 95 L CA 0.823 55.690 54.840 0.044 0.000 0.754 95 L CB -0.077 41.998 42.059 0.026 0.000 0.893 95 L HN 0.039 nan 8.230 nan 0.000 0.433 96 L N -1.179 120.094 121.223 0.083 0.000 2.044 96 L HA -0.181 4.158 4.340 -0.000 0.000 0.205 96 L C 2.680 179.692 176.870 0.236 0.000 1.075 96 L CA 2.089 57.016 54.840 0.146 0.000 0.747 96 L CB -0.532 41.607 42.059 0.133 0.000 0.903 96 L HN 0.232 nan 8.230 nan 0.000 0.435 97 S N -0.992 114.796 115.700 0.148 0.000 2.335 97 S HA -0.176 4.293 4.470 -0.000 0.000 0.217 97 S C 1.734 176.421 174.600 0.145 0.000 1.032 97 S CA 1.225 59.506 58.200 0.136 0.000 0.985 97 S CB -0.466 62.770 63.200 0.060 0.000 0.896 97 S HN 0.543 nan 8.310 nan 0.000 0.445 98 D N 1.283 121.743 120.400 0.100 0.000 2.170 98 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 98 D C 1.995 178.369 176.300 0.124 0.000 1.004 98 D CA 1.264 55.318 54.000 0.090 0.000 0.860 98 D CB -0.455 40.387 40.800 0.069 0.000 0.931 98 D HN 0.373 nan 8.370 nan 0.000 0.448 99 L N 0.373 121.676 121.223 0.134 0.000 2.042 99 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 99 L C 2.477 179.439 176.870 0.153 0.000 1.076 99 L CA 1.168 56.096 54.840 0.148 0.000 0.749 99 L CB -0.390 41.681 42.059 0.021 0.000 0.893 99 L HN 0.196 nan 8.230 nan 0.000 0.432 100 H N -0.406 118.724 119.070 0.100 0.000 2.543 100 H HA -0.062 4.494 4.556 -0.000 0.000 0.286 100 H C 0.035 175.403 175.328 0.067 0.000 1.037 100 H CA 0.846 56.943 56.048 0.081 0.000 1.250 100 H CB 0.096 29.886 29.762 0.047 0.000 1.373 100 H HN 0.378 nan 8.280 nan 0.000 0.580 101 D N 0.029 120.522 120.400 0.156 0.000 2.863 101 D HA 0.173 4.812 4.640 -0.000 0.000 0.323 101 D C 0.624 176.932 176.300 0.015 0.000 1.286 101 D CA 0.056 54.101 54.000 0.075 0.000 0.921 101 D CB 1.113 41.949 40.800 0.061 0.000 1.024 101 D HN 0.339 nan 8.370 nan 0.000 0.505 102 E N -0.674 119.506 120.200 -0.033 0.000 1.338 102 E HA 0.014 4.364 4.350 -0.000 0.000 0.206 102 E C -1.083 175.192 176.600 -0.541 0.000 0.983 102 E CA 0.182 56.428 56.400 -0.255 0.000 1.002 102 E CB 0.273 29.844 29.700 -0.214 0.000 4.624 102 E HN 0.142 nan 8.360 nan 0.000 0.692 103 Y N 0.689 120.974 120.300 -0.025 0.000 2.576 103 Y HA 0.628 5.178 4.550 -0.000 0.000 0.346 103 Y C -0.494 175.383 175.900 -0.039 0.000 1.018 103 Y CA -0.967 57.110 58.100 -0.039 0.000 1.050 103 Y CB 1.947 40.369 38.460 -0.063 0.000 1.280 103 Y HN -0.086 nan 8.280 nan 0.000 0.474 104 E N -0.281 119.994 120.200 0.125 0.000 2.390 104 E HA 0.638 4.988 4.350 -0.000 0.000 0.277 104 E C -0.009 176.623 176.600 0.052 0.000 0.939 104 E CA -0.917 55.526 56.400 0.071 0.000 0.769 104 E CB 2.207 31.941 29.700 0.056 0.000 1.251 104 E HN 0.873 nan 8.360 nan 0.000 0.450 105 G N 2.325 111.147 108.800 0.036 0.000 2.564 105 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.273 105 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.273 105 G C 0.266 175.172 174.900 0.008 0.000 1.242 105 G CA 0.704 45.817 45.100 0.023 0.000 0.951 105 G HN 0.693 nan 8.290 nan 0.000 0.564 106 D N -0.118 120.286 120.400 0.007 0.000 2.190 106 D HA -0.054 4.585 4.640 -0.000 0.000 0.200 106 D C 2.350 178.645 176.300 -0.008 0.000 0.992 106 D CA 1.523 55.520 54.000 -0.005 0.000 0.854 106 D CB -0.140 40.660 40.800 -0.001 0.000 0.936 106 D HN 0.517 nan 8.370 nan 0.000 0.462 107 R N -0.070 120.444 120.500 0.023 0.000 2.103 107 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 107 R C 1.962 178.271 176.300 0.015 0.000 1.142 107 R CA 1.001 57.139 56.100 0.063 0.000 0.960 107 R CB -0.311 30.066 30.300 0.129 0.000 0.858 107 R HN 0.177 nan 8.270 nan 0.000 0.439 108 L N 1.011 122.230 121.223 -0.007 0.000 2.131 108 L HA -0.057 4.283 4.340 -0.000 0.000 0.206 108 L C 1.754 178.510 176.870 -0.191 0.000 1.087 108 L CA 1.734 56.483 54.840 -0.152 0.000 0.767 108 L CB -0.448 41.533 42.059 -0.130 0.000 0.917 108 L HN 0.135 nan 8.230 nan 0.000 0.441 109 E N -0.316 119.816 120.200 -0.113 0.000 2.070 109 E HA -0.329 4.021 4.350 -0.000 0.000 0.197 109 E C 2.092 178.621 176.600 -0.118 0.000 1.004 109 E CA 1.655 57.994 56.400 -0.102 0.000 0.805 109 E CB -0.390 29.276 29.700 -0.056 0.000 0.744 109 E HN 0.632 nan 8.360 nan 0.000 0.451 110 Q N 0.817 120.554 119.800 -0.104 0.000 2.124 110 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 110 Q C 2.178 178.084 176.000 -0.156 0.000 0.977 110 Q CA 1.361 57.104 55.803 -0.101 0.000 0.850 110 Q CB 0.010 28.709 28.738 -0.066 0.000 0.901 110 Q HN 0.126 nan 8.270 nan 0.000 0.429 111 V N 0.396 120.157 119.914 -0.254 0.000 2.407 111 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 111 V C 2.141 178.068 176.094 -0.278 0.000 1.055 111 V CA 1.640 63.722 62.300 -0.365 0.000 1.049 111 V CB -0.545 30.812 31.823 -0.776 0.000 0.662 111 V HN 0.416 nan 8.190 nan 0.000 0.455 112 I N -0.562 119.860 120.570 -0.247 0.000 2.500 112 I HA -0.079 4.091 4.170 -0.000 0.000 0.252 112 I C 2.518 178.499 176.117 -0.226 0.000 1.142 112 I CA 0.915 62.083 61.300 -0.220 0.000 1.451 112 I CB -0.304 37.575 38.000 -0.202 0.000 1.093 112 I HN 0.275 nan 8.210 nan 0.000 0.430 113 E N 0.384 120.479 120.200 -0.175 0.000 2.347 113 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 113 E C 2.021 178.591 176.600 -0.051 0.000 1.008 113 E CA 0.912 57.258 56.400 -0.090 0.000 0.852 113 E CB -0.006 29.679 29.700 -0.026 0.000 0.783 113 E HN 0.376 nan 8.360 nan 0.000 0.505 114 T N 0.934 115.429 114.554 -0.098 0.000 2.851 114 T HA 0.036 4.386 4.350 -0.000 0.000 0.262 114 T C 1.943 176.581 174.700 -0.103 0.000 1.043 114 T CA 0.321 62.372 62.100 -0.081 0.000 1.140 114 T CB 0.046 68.858 68.868 -0.094 0.000 0.872 114 T HN 0.091 nan 8.240 nan 0.000 0.446 115 L N 0.405 121.541 121.223 -0.144 0.000 2.376 115 L HA -0.032 4.308 4.340 -0.000 0.000 0.219 115 L C 2.450 179.201 176.870 -0.198 0.000 1.133 115 L CA 0.437 55.190 54.840 -0.145 0.000 0.816 115 L CB -0.344 41.631 42.059 -0.139 0.000 0.933 115 L HN 0.395 nan 8.230 nan 0.000 0.449 116 C N -0.336 118.785 119.300 -0.297 0.000 2.446 116 C HA -0.053 4.407 4.460 -0.000 0.000 0.279 116 C C 2.502 177.222 174.990 -0.450 0.000 1.366 116 C CA 0.435 59.123 59.018 -0.550 0.000 1.763 116 C CB -0.903 26.143 27.740 -1.156 0.000 1.929 116 C HN 0.585 nan 8.230 nan 0.000 0.509 117 N N 0.729 119.323 118.700 -0.176 0.000 2.251 117 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 117 N C 1.760 177.269 175.510 -0.002 0.000 1.019 117 N CA 0.850 53.908 53.050 0.012 0.000 0.862 117 N CB -0.537 38.042 38.487 0.154 0.000 0.992 117 N HN 0.268 nan 8.380 nan 0.000 0.429 118 V N 0.914 120.803 119.914 -0.042 0.000 2.282 118 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 118 V C 2.339 178.405 176.094 -0.048 0.000 1.057 118 V CA 2.191 64.474 62.300 -0.030 0.000 1.032 118 V CB -1.197 30.601 31.823 -0.042 0.000 0.645 118 V HN 0.364 nan 8.190 nan 0.000 0.447 119 G N -0.970 107.764 108.800 -0.109 0.000 2.403 119 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 119 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 119 G C 1.776 176.582 174.900 -0.156 0.000 1.154 119 G CA 0.905 45.927 45.100 -0.130 0.000 0.784 119 G HN 0.603 nan 8.290 nan 0.000 0.538 120 A N 1.561 124.242 122.820 -0.231 0.000 1.873 120 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 120 A C 2.848 180.381 177.584 -0.086 0.000 1.193 120 A CA 2.751 54.591 52.037 -0.328 0.000 0.629 120 A CB -1.059 17.460 19.000 -0.801 0.000 0.826 120 A HN 0.873 nan 8.150 nan 0.000 0.447 121 A N -0.407 122.450 122.820 0.063 0.000 1.908 121 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 121 A C 2.538 180.158 177.584 0.059 0.000 1.181 121 A CA 2.392 54.510 52.037 0.134 0.000 0.627 121 A CB -1.133 17.953 19.000 0.143 0.000 0.818 121 A HN 1.241 nan 8.150 nan 0.000 0.445 122 A N -0.895 121.935 122.820 0.017 0.000 1.940 122 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 122 A C 2.136 179.726 177.584 0.010 0.000 1.176 122 A CA 1.802 53.844 52.037 0.010 0.000 0.631 122 A CB -0.526 18.469 19.000 -0.008 0.000 0.814 122 A HN 0.512 nan 8.150 nan 0.000 0.446 123 L N -0.560 120.654 121.223 -0.014 0.000 2.023 123 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 123 L C 2.289 179.176 176.870 0.028 0.000 1.073 123 L CA 1.587 56.420 54.840 -0.011 0.000 0.745 123 L CB -0.316 41.692 42.059 -0.085 0.000 0.900 123 L HN 0.393 nan 8.230 nan 0.000 0.435 124 L N -1.575 119.674 121.223 0.042 0.000 2.418 124 L HA 0.001 4.341 4.340 -0.000 0.000 0.218 124 L C 0.563 177.473 176.870 0.068 0.000 1.125 124 L CA 0.459 55.343 54.840 0.073 0.000 0.835 124 L CB -0.087 42.048 42.059 0.127 0.000 0.953 124 L HN 0.242 nan 8.230 nan 0.000 0.454 125 M N 0.297 119.933 119.600 0.060 0.000 2.126 125 M HA 0.317 4.797 4.480 -0.000 0.000 0.217 125 M C -2.477 173.846 176.300 0.038 0.000 0.873 125 M CA -1.677 53.651 55.300 0.047 0.000 0.707 125 M CB 1.547 34.176 32.600 0.049 0.000 1.515 125 M HN -0.291 nan 8.290 nan 0.000 0.369 126 P HA -0.027 nan 4.420 nan 0.000 0.263 126 P C 0.546 177.863 177.300 0.029 0.000 1.175 126 P CA 0.348 63.468 63.100 0.034 0.000 0.761 126 P CB 0.762 32.483 31.700 0.036 0.000 0.794 127 A N 4.096 126.932 122.820 0.027 0.000 1.884 127 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 127 A C 1.893 179.491 177.584 0.025 0.000 1.197 127 A CA 2.185 54.237 52.037 0.024 0.000 0.637 127 A CB -1.222 17.792 19.000 0.023 0.000 0.827 127 A HN 0.565 nan 8.150 nan 0.000 0.450 128 E N -0.588 119.627 120.200 0.025 0.000 2.037 128 E HA -0.268 4.082 4.350 -0.000 0.000 0.214 128 E C 1.867 178.484 176.600 0.028 0.000 1.041 128 E CA 1.516 57.931 56.400 0.025 0.000 0.872 128 E CB -0.754 28.960 29.700 0.024 0.000 0.785 128 E HN 0.512 nan 8.360 nan 0.000 0.476 129 L N 0.514 121.756 121.223 0.030 0.000 2.054 129 L HA -0.253 4.087 4.340 -0.000 0.000 0.220 129 L C 1.961 178.853 176.870 0.037 0.000 1.081 129 L CA 1.796 56.657 54.840 0.035 0.000 0.780 129 L CB -0.488 41.591 42.059 0.033 0.000 0.893 129 L HN 0.213 nan 8.230 nan 0.000 0.438 130 I N -0.252 120.334 120.570 0.027 0.000 2.208 130 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 130 I C 2.203 178.342 176.117 0.036 0.000 1.097 130 I CA 1.500 62.813 61.300 0.021 0.000 1.363 130 I CB -1.767 36.238 38.000 0.008 0.000 1.051 130 I HN 0.368 nan 8.210 nan 0.000 0.413 131 D N 0.451 120.872 120.400 0.035 0.000 2.137 131 D HA -0.166 4.473 4.640 -0.000 0.000 0.202 131 D C 1.871 178.193 176.300 0.038 0.000 0.970 131 D CA 1.163 55.185 54.000 0.036 0.000 0.837 131 D CB -0.354 40.462 40.800 0.027 0.000 0.981 131 D HN 0.317 nan 8.370 nan 0.000 0.475 132 D N 0.430 120.851 120.400 0.036 0.000 2.133 132 D HA -0.172 4.468 4.640 -0.000 0.000 0.192 132 D C 1.883 178.216 176.300 0.055 0.000 1.001 132 D CA 0.937 54.956 54.000 0.031 0.000 0.844 132 D CB -0.085 40.736 40.800 0.035 0.000 0.944 132 D HN 0.016 nan 8.370 nan 0.000 0.447 133 L N 0.062 121.353 121.223 0.112 0.000 2.095 133 L HA 0.083 4.423 4.340 -0.000 0.000 0.204 133 L C 2.540 179.548 176.870 0.230 0.000 1.080 133 L CA 0.792 55.781 54.840 0.249 0.000 0.759 133 L CB -0.900 41.280 42.059 0.201 0.000 0.914 133 L HN 0.149 nan 8.230 nan 0.000 0.439 134 L N -1.160 120.140 121.223 0.128 0.000 2.265 134 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 134 L C 2.211 179.128 176.870 0.078 0.000 1.117 134 L CA 1.084 55.991 54.840 0.111 0.000 0.782 134 L CB -0.471 41.635 42.059 0.080 0.000 0.914 134 L HN 0.338 nan 8.230 nan 0.000 0.441 135 T N -1.270 113.308 114.554 0.039 0.000 2.781 135 T HA -0.064 4.285 4.350 -0.000 0.000 0.252 135 T C 1.967 176.622 174.700 -0.075 0.000 1.039 135 T CA 0.637 62.731 62.100 -0.009 0.000 1.147 135 T CB 0.011 68.868 68.868 -0.020 0.000 0.865 135 T HN 0.233 nan 8.240 nan 0.000 0.423 136 R N 0.319 120.715 120.500 -0.172 0.000 2.096 136 R HA -0.060 4.279 4.340 -0.000 0.000 0.240 136 R C 1.683 177.679 176.300 -0.507 0.000 1.139 136 R CA 1.628 57.457 56.100 -0.451 0.000 0.952 136 R CB -0.358 29.461 30.300 -0.802 0.000 0.854 136 R HN 0.393 nan 8.270 nan 0.000 0.436 137 F N -0.582 119.372 119.950 0.006 0.000 2.682 137 F HA 0.342 4.869 4.527 -0.000 0.000 0.308 137 F C 1.324 177.140 175.800 0.028 0.000 1.093 137 F CA 0.226 58.233 58.000 0.012 0.000 1.244 137 F CB 0.433 39.430 39.000 -0.006 0.000 1.052 137 F HN 0.173 nan 8.300 nan 0.000 0.573 138 G N 1.693 110.591 108.800 0.163 0.000 2.752 138 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.234 138 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.234 138 G C -2.783 172.217 174.900 0.167 0.000 1.367 138 G CA -0.934 44.243 45.100 0.127 0.000 0.879 138 G HN 0.019 nan 8.290 nan 0.000 0.563 139 P HA 0.371 nan 4.420 nan 0.000 0.266 139 P C 0.004 177.388 177.300 0.139 0.000 1.586 139 P CA 0.473 63.700 63.100 0.212 0.000 1.088 139 P CB 0.181 31.987 31.700 0.176 0.000 1.584 140 T N -1.551 113.112 114.554 0.182 0.000 2.841 140 T HA 0.516 4.866 4.350 -0.000 0.000 0.296 140 T C 1.391 176.151 174.700 0.099 0.000 1.166 140 T CA -0.603 61.552 62.100 0.093 0.000 1.007 140 T CB 1.238 70.174 68.868 0.113 0.000 1.253 140 T HN 0.092 nan 8.240 nan 0.000 0.511 141 G N 0.018 108.825 108.800 0.012 0.000 2.535 141 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 141 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 141 G C 1.398 176.297 174.900 -0.002 0.000 1.122 141 G CA 0.777 45.891 45.100 0.023 0.000 0.769 141 G HN 0.899 nan 8.290 nan 0.000 0.549 142 R N -0.538 119.924 120.500 -0.064 0.000 2.175 142 R HA 0.453 4.793 4.340 -0.000 0.000 0.202 142 R C 2.549 178.578 176.300 -0.453 0.000 1.018 142 R CA 0.912 56.785 56.100 -0.378 0.000 1.029 142 R CB -0.514 29.619 30.300 -0.278 0.000 0.959 142 R HN 0.061 nan 8.270 nan 0.000 0.480 143 A N 1.995 124.701 122.820 -0.192 0.000 1.978 143 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 143 A C 2.100 179.591 177.584 -0.155 0.000 1.170 143 A CA 1.320 53.286 52.037 -0.119 0.000 0.636 143 A CB -0.382 18.677 19.000 0.097 0.000 0.810 143 A HN 0.339 nan 8.150 nan 0.000 0.448 144 L N -0.725 120.427 121.223 -0.119 0.000 2.095 144 L HA 0.162 4.502 4.340 -0.000 0.000 0.204 144 L C 2.604 179.360 176.870 -0.190 0.000 1.080 144 L CA 1.938 56.701 54.840 -0.129 0.000 0.759 144 L CB -0.919 41.121 42.059 -0.032 0.000 0.914 144 L HN 0.297 nan 8.230 nan 0.000 0.439 145 A N -0.905 121.738 122.820 -0.296 0.000 1.972 145 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 145 A C 2.133 179.481 177.584 -0.393 0.000 1.169 145 A CA 1.529 53.336 52.037 -0.383 0.000 0.635 145 A CB -0.402 18.120 19.000 -0.797 0.000 0.810 145 A HN 0.507 nan 8.150 nan 0.000 0.446 146 E N -0.643 119.281 120.200 -0.460 0.000 2.086 146 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 146 E C 2.008 178.487 176.600 -0.201 0.000 0.975 146 E CA 0.955 57.124 56.400 -0.386 0.000 0.813 146 E CB -0.480 28.873 29.700 -0.578 0.000 0.768 146 E HN 0.529 nan 8.360 nan 0.000 0.457 147 L N 1.069 122.194 121.223 -0.163 0.000 2.083 147 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 147 L C 2.122 178.949 176.870 -0.072 0.000 1.083 147 L CA 2.000 56.787 54.840 -0.087 0.000 0.752 147 L CB -0.608 41.403 42.059 -0.079 0.000 0.899 147 L HN 0.014 nan 8.230 nan 0.000 0.433 148 A N -0.136 122.628 122.820 -0.094 0.000 1.873 148 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 148 A C 2.563 180.117 177.584 -0.050 0.000 1.186 148 A CA 1.600 53.598 52.037 -0.065 0.000 0.616 148 A CB -0.647 18.310 19.000 -0.072 0.000 0.823 148 A HN 0.524 nan 8.150 nan 0.000 0.442 149 R N -0.658 119.800 120.500 -0.070 0.000 2.148 149 R HA -0.015 4.325 4.340 -0.000 0.000 0.223 149 R C 2.145 178.426 176.300 -0.033 0.000 1.088 149 R CA 1.125 57.196 56.100 -0.049 0.000 0.985 149 R CB -0.141 30.120 30.300 -0.065 0.000 0.880 149 R HN 0.486 nan 8.270 nan 0.000 0.451 150 R N -0.603 119.873 120.500 -0.040 0.000 2.112 150 R HA 0.128 4.468 4.340 -0.000 0.000 0.216 150 R C 2.063 178.367 176.300 0.006 0.000 1.080 150 R CA 0.926 57.017 56.100 -0.015 0.000 0.996 150 R CB 0.053 30.343 30.300 -0.016 0.000 0.902 150 R HN 0.167 nan 8.270 nan 0.000 0.449 151 A N 0.992 123.815 122.820 0.006 0.000 2.119 151 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 151 A C 0.117 177.724 177.584 0.037 0.000 1.152 151 A CA 0.593 52.646 52.037 0.027 0.000 0.708 151 A CB 0.018 19.036 19.000 0.030 0.000 0.805 151 A HN 0.371 nan 8.150 nan 0.000 0.460 152 D N -1.304 119.110 120.400 0.023 0.000 2.778 152 D HA -0.109 4.531 4.640 -0.000 0.000 0.246 152 D C -0.224 176.101 176.300 0.042 0.000 1.107 152 D CA 0.966 54.984 54.000 0.029 0.000 0.732 152 D CB -1.663 39.161 40.800 0.039 0.000 1.055 152 D HN 0.950 nan 8.370 nan 0.000 0.429 153 V N -2.301 117.627 119.914 0.024 0.000 3.181 153 V HA 0.853 4.973 4.120 -0.000 0.000 0.307 153 V C 0.761 176.841 176.094 -0.024 0.000 1.310 153 V CA -0.404 61.905 62.300 0.016 0.000 1.067 153 V CB 1.486 33.337 31.823 0.046 0.000 1.081 153 V HN 0.441 nan 8.190 nan 0.000 0.453 154 S N 0.583 116.247 115.700 -0.061 0.000 2.600 154 S HA 0.576 5.046 4.470 -0.000 0.000 0.265 154 S C 1.344 175.913 174.600 -0.052 0.000 1.325 154 S CA 0.183 58.346 58.200 -0.062 0.000 1.002 154 S CB 1.149 64.294 63.200 -0.092 0.000 0.921 154 S HN 1.995 nan 8.310 nan 0.000 0.554 155 A N 1.540 124.334 122.820 -0.043 0.000 1.933 155 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 155 A C 2.226 179.781 177.584 -0.048 0.000 1.175 155 A CA 1.939 53.949 52.037 -0.045 0.000 0.628 155 A CB -1.834 17.148 19.000 -0.031 0.000 0.814 155 A HN 0.932 nan 8.150 nan 0.000 0.444 156 T N -0.844 113.695 114.554 -0.025 0.000 2.777 156 T HA -0.109 4.240 4.350 -0.000 0.000 0.266 156 T C 2.188 176.958 174.700 0.116 0.000 1.040 156 T CA 1.531 63.652 62.100 0.035 0.000 1.141 156 T CB -0.393 68.516 68.868 0.069 0.000 0.868 156 T HN 0.461 nan 8.240 nan 0.000 0.444 157 S N 1.054 116.754 115.700 0.001 0.000 2.399 157 S HA 0.034 4.503 4.470 -0.000 0.000 0.231 157 S C 2.133 176.760 174.600 0.045 0.000 1.022 157 S CA 1.047 59.233 58.200 -0.023 0.000 0.983 157 S CB -0.403 62.682 63.200 -0.191 0.000 0.803 157 S HN 0.554 nan 8.310 nan 0.000 0.480 158 A N 0.055 122.870 122.820 -0.009 0.000 2.238 158 A HA 0.360 4.680 4.320 -0.000 0.000 0.210 158 A C 1.776 179.292 177.584 -0.114 0.000 1.179 158 A CA 0.113 52.124 52.037 -0.043 0.000 0.827 158 A CB -0.306 18.656 19.000 -0.063 0.000 0.856 158 A HN 0.485 nan 8.150 nan 0.000 0.488 159 L N -1.508 119.634 121.223 -0.135 0.000 2.109 159 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 159 L C 2.060 178.701 176.870 -0.382 0.000 1.086 159 L CA 1.895 56.553 54.840 -0.304 0.000 0.760 159 L CB -0.639 41.187 42.059 -0.389 0.000 0.910 159 L HN 0.521 nan 8.230 nan 0.000 0.437 160 Y N -1.496 118.759 120.300 -0.076 0.000 2.314 160 Y HA 0.087 4.637 4.550 -0.000 0.000 0.294 160 Y C 2.415 178.279 175.900 -0.059 0.000 1.119 160 Y CA 0.776 58.849 58.100 -0.046 0.000 1.179 160 Y CB -0.821 37.631 38.460 -0.014 0.000 1.025 160 Y HN 0.169 nan 8.280 nan 0.000 0.541 161 A N -0.038 122.827 122.820 0.076 0.000 1.877 161 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 161 A C 2.138 179.688 177.584 -0.056 0.000 1.186 161 A CA 1.674 53.725 52.037 0.024 0.000 0.620 161 A CB -0.999 18.017 19.000 0.026 0.000 0.822 161 A HN 0.416 nan 8.150 nan 0.000 0.443 162 L N -0.515 120.607 121.223 -0.170 0.000 2.109 162 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 162 L C 2.590 179.268 176.870 -0.319 0.000 1.086 162 L CA 1.855 56.527 54.840 -0.280 0.000 0.760 162 L CB -0.461 41.316 42.059 -0.472 0.000 0.910 162 L HN 0.318 nan 8.230 nan 0.000 0.437 163 A N -1.466 121.142 122.820 -0.354 0.000 2.168 163 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 163 A C 2.179 179.781 177.584 0.031 0.000 1.152 163 A CA 1.314 53.286 52.037 -0.109 0.000 0.716 163 A CB -0.534 18.463 19.000 -0.005 0.000 0.794 163 A HN 0.581 nan 8.150 nan 0.000 0.465 164 E N -0.744 119.461 120.200 0.009 0.000 2.474 164 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 164 E C 1.474 178.098 176.600 0.040 0.000 1.041 164 E CA -0.066 56.361 56.400 0.045 0.000 0.874 164 E CB 0.104 29.835 29.700 0.052 0.000 0.914 164 E HN 0.465 nan 8.360 nan 0.000 0.498 165 R N -0.455 120.061 120.500 0.028 0.000 2.404 165 R HA 0.150 4.490 4.340 -0.000 0.000 0.237 165 R C 0.109 176.444 176.300 0.058 0.000 0.907 165 R CA 0.106 56.227 56.100 0.036 0.000 1.063 165 R CB 0.857 31.170 30.300 0.022 0.000 1.134 165 R HN -0.069 nan 8.270 nan 0.000 0.529 166 T N 1.186 115.791 114.554 0.084 0.000 2.794 166 T HA 0.319 4.669 4.350 -0.000 0.000 0.296 166 T C 0.987 175.755 174.700 0.113 0.000 0.949 166 T CA -0.048 62.131 62.100 0.133 0.000 1.101 166 T CB 1.785 70.806 68.868 0.256 0.000 0.905 166 T HN 0.184 nan 8.240 nan 0.000 0.516 167 A N 6.684 129.559 122.820 0.093 0.000 1.859 167 A HA 0.273 4.592 4.320 -0.000 0.000 0.212 167 A C -1.373 176.258 177.584 0.078 0.000 1.238 167 A CA 0.049 52.131 52.037 0.075 0.000 0.613 167 A CB -1.093 17.942 19.000 0.058 0.000 0.904 167 A HN 0.604 nan 8.150 nan 0.000 0.457 168 P HA 0.182 nan 4.420 nan 0.000 0.263 168 P C -2.705 174.647 177.300 0.086 0.000 1.195 168 P CA -1.046 62.096 63.100 0.071 0.000 0.762 168 P CB -0.211 31.526 31.700 0.062 0.000 0.799 169 P HA -0.062 nan 4.420 nan 0.000 0.257 169 P C -0.297 177.063 177.300 0.099 0.000 1.162 169 P CA 0.887 64.049 63.100 0.104 0.000 0.762 169 P CB 0.140 31.908 31.700 0.113 0.000 0.753 170 V N 4.891 124.863 119.914 0.097 0.000 3.147 170 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 170 V C -0.039 176.078 176.094 0.038 0.000 1.209 170 V CA -0.627 61.684 62.300 0.019 0.000 1.023 170 V CB 2.778 34.547 31.823 -0.091 0.000 1.059 170 V HN 0.300 nan 8.190 nan 0.000 0.435 171 I N 2.016 122.570 120.570 -0.027 0.000 2.500 171 I HA 0.462 4.632 4.170 -0.000 0.000 0.286 171 I C -1.298 174.830 176.117 0.018 0.000 1.063 171 I CA -0.334 61.014 61.300 0.079 0.000 1.062 171 I CB 1.726 39.804 38.000 0.129 0.000 1.223 171 I HN 0.553 nan 8.210 nan 0.000 0.435 172 Y N 4.600 124.954 120.300 0.090 0.000 2.374 172 Y HA 0.783 5.333 4.550 -0.000 0.000 0.322 172 Y C 0.542 176.464 175.900 0.037 0.000 1.275 172 Y CA -0.480 57.639 58.100 0.032 0.000 1.307 172 Y CB 1.578 40.009 38.460 -0.047 0.000 1.282 172 Y HN 0.571 nan 8.280 nan 0.000 0.509 173 A N 0.398 123.317 122.820 0.166 0.000 2.573 173 A HA 0.595 4.915 4.320 -0.000 0.000 0.299 173 A C -2.029 175.581 177.584 0.043 0.000 1.060 173 A CA -0.735 51.355 52.037 0.088 0.000 0.736 173 A CB 0.362 19.446 19.000 0.140 0.000 1.280 173 A HN 0.419 nan 8.150 nan 0.000 0.401 174 V N 0.401 120.320 119.914 0.009 0.000 2.472 174 V HA 0.627 4.747 4.120 -0.000 0.000 0.290 174 V C 0.177 176.270 176.094 -0.002 0.000 1.037 174 V CA -0.613 61.688 62.300 0.001 0.000 0.908 174 V CB 1.130 32.946 31.823 -0.012 0.000 0.985 174 V HN 1.031 nan 8.190 nan 0.000 0.454 175 C N 3.196 122.493 119.300 -0.005 0.000 2.667 175 C HA 1.007 5.466 4.460 -0.000 0.000 0.323 175 C C 0.390 175.373 174.990 -0.013 0.000 1.214 175 C CA -0.176 58.834 59.018 -0.013 0.000 1.721 175 C CB 1.547 29.273 27.740 -0.023 0.000 2.275 175 C HN 1.145 nan 8.230 nan 0.000 0.491 176 A N 1.617 124.428 122.820 -0.016 0.000 2.594 176 A HA 0.779 5.099 4.320 -0.000 0.000 0.291 176 A C -1.154 176.420 177.584 -0.017 0.000 1.105 176 A CA -0.480 51.549 52.037 -0.014 0.000 0.694 176 A CB 0.597 19.591 19.000 -0.010 0.000 1.291 176 A HN 0.836 nan 8.150 nan 0.000 0.410 177 L N 0.557 121.772 121.223 -0.015 0.000 2.476 177 L HA 0.144 4.484 4.340 -0.000 0.000 0.264 177 L C 1.511 178.373 176.870 -0.012 0.000 1.224 177 L CA -0.026 54.805 54.840 -0.014 0.000 0.821 177 L CB 1.096 43.147 42.059 -0.012 0.000 1.101 177 L HN 0.926 nan 8.230 nan 0.000 0.488 178 S N -0.143 115.550 115.700 -0.011 0.000 2.371 178 S HA 0.009 4.479 4.470 -0.000 0.000 0.221 178 S C 0.911 175.507 174.600 -0.007 0.000 1.036 178 S CA 0.512 58.707 58.200 -0.009 0.000 0.965 178 S CB -0.015 63.181 63.200 -0.008 0.000 0.845 178 S HN 0.509 nan 8.310 nan 0.000 0.475 190 K N 0.690 121.089 120.400 -0.003 0.000 2.211 190 K HA 0.601 4.921 4.320 -0.000 0.000 0.237 190 K C -0.748 175.851 176.600 -0.002 0.000 1.002 190 K CA -0.658 55.627 56.287 -0.003 0.000 0.885 190 K CB 1.087 33.582 32.500 -0.008 0.000 1.136 190 K HN 0.665 nan 8.250 nan 0.000 0.448 191 E N 1.817 122.015 120.200 -0.003 0.000 2.146 191 E HA 0.288 4.638 4.350 -0.000 0.000 0.282 191 E C -0.656 175.936 176.600 -0.012 0.000 0.989 191 E CA -0.367 56.030 56.400 -0.005 0.000 0.799 191 E CB 0.563 30.262 29.700 -0.002 0.000 1.088 191 E HN 0.372 nan 8.360 nan 0.000 0.397 192 L N 1.843 123.053 121.223 -0.021 0.000 2.298 192 L HA 0.572 4.912 4.340 -0.000 0.000 0.268 192 L C 0.507 177.356 176.870 -0.035 0.000 1.010 192 L CA -0.742 54.082 54.840 -0.027 0.000 0.812 192 L CB 1.885 43.925 42.059 -0.032 0.000 1.331 192 L HN 0.376 nan 8.230 nan 0.000 0.450 193 T N -0.613 113.920 114.554 -0.034 0.000 2.912 193 T HA 0.520 4.870 4.350 -0.000 0.000 0.299 193 T C -0.921 173.757 174.700 -0.036 0.000 1.052 193 T CA -0.523 61.556 62.100 -0.036 0.000 0.996 193 T CB 1.436 70.290 68.868 -0.022 0.000 1.070 193 T HN 0.207 nan 8.240 nan 0.000 0.465 194 V N 6.492 126.379 119.914 -0.044 0.000 2.585 194 V HA 0.299 4.419 4.120 -0.000 0.000 0.296 194 V C 1.223 177.307 176.094 -0.016 0.000 1.035 194 V CA -0.149 62.130 62.300 -0.035 0.000 1.084 194 V CB 0.801 32.593 31.823 -0.052 0.000 0.953 194 V HN 0.824 nan 8.190 nan 0.000 0.483 195 R N 3.035 123.530 120.500 -0.007 0.000 2.144 195 R HA 0.498 4.838 4.340 -0.000 0.000 0.195 195 R C 0.478 176.787 176.300 0.015 0.000 1.077 195 R CA 0.936 57.037 56.100 0.003 0.000 1.120 195 R CB 0.025 30.325 30.300 0.000 0.000 1.060 195 R HN 0.708 nan 8.270 nan 0.000 0.520 196 A N 0.052 122.877 122.820 0.008 0.000 2.435 196 A HA 0.752 5.071 4.320 -0.000 0.000 0.296 196 A C -0.903 176.667 177.584 -0.023 0.000 1.147 196 A CA -0.421 51.620 52.037 0.008 0.000 0.775 196 A CB 2.014 21.012 19.000 -0.004 0.000 1.340 196 A HN 0.068 nan 8.150 nan 0.000 0.427 197 S N -0.885 114.775 115.700 -0.067 0.000 2.556 197 S HA 0.699 5.169 4.470 -0.000 0.000 0.280 197 S C -1.496 173.037 174.600 -0.113 0.000 1.141 197 S CA -0.207 57.966 58.200 -0.044 0.000 0.883 197 S CB 1.244 64.452 63.200 0.014 0.000 1.103 197 S HN 1.356 nan 8.310 nan 0.000 0.453 198 S N 1.820 117.501 115.700 -0.032 0.000 2.572 198 S HA 0.779 5.249 4.470 -0.000 0.000 0.274 198 S C -0.807 173.885 174.600 0.153 0.000 1.150 198 S CA -0.591 57.600 58.200 -0.015 0.000 0.944 198 S CB 1.650 64.741 63.200 -0.181 0.000 1.071 198 S HN 1.140 nan 8.310 nan 0.000 0.479 199 A N 1.804 124.715 122.820 0.151 0.000 2.292 199 A HA 0.821 5.141 4.320 -0.000 0.000 0.319 199 A C 0.467 178.156 177.584 0.174 0.000 1.206 199 A CA -0.542 51.596 52.037 0.169 0.000 0.835 199 A CB 1.089 20.176 19.000 0.144 0.000 1.164 199 A HN 0.711 nan 8.150 nan 0.000 0.505 200 S N 1.231 117.044 115.700 0.189 0.000 2.617 200 S HA 0.363 4.833 4.470 -0.000 0.000 0.255 200 S C 1.773 176.447 174.600 0.122 0.000 1.318 200 S CA 0.232 58.536 58.200 0.173 0.000 0.978 200 S CB 0.356 63.658 63.200 0.171 0.000 0.961 200 S HN 1.585 nan 8.310 nan 0.000 0.582 201 A N 1.679 124.561 122.820 0.103 0.000 1.869 201 A HA -0.037 4.282 4.320 -0.000 0.000 0.218 201 A C 2.224 179.848 177.584 0.067 0.000 1.203 201 A CA 2.382 54.465 52.037 0.077 0.000 0.638 201 A CB -1.859 17.181 19.000 0.066 0.000 0.831 201 A HN 1.069 nan 8.150 nan 0.000 0.450 202 G N -0.911 107.930 108.800 0.068 0.000 2.408 202 G HA2 0.142 4.102 3.960 -0.000 0.000 0.217 202 G HA3 0.142 4.102 3.960 -0.000 0.000 0.217 202 G C 0.748 175.677 174.900 0.048 0.000 1.150 202 G CA 0.764 45.896 45.100 0.054 0.000 0.776 202 G HN 0.407 nan 8.290 nan 0.000 0.542 203 V N 1.018 120.979 119.914 0.078 0.000 2.694 203 V HA 0.096 4.216 4.120 -0.000 0.000 0.306 203 V C 1.068 177.183 176.094 0.034 0.000 1.054 203 V CA 0.518 62.871 62.300 0.088 0.000 1.161 203 V CB 1.354 33.270 31.823 0.155 0.000 0.916 203 V HN 0.196 nan 8.190 nan 0.000 0.490 204 K N 2.307 122.673 120.400 -0.056 0.000 2.440 204 K HA 0.186 4.506 4.320 -0.000 0.000 0.207 204 K C -0.281 176.251 176.600 -0.113 0.000 1.112 204 K CA -0.030 56.194 56.287 -0.105 0.000 1.036 204 K CB 0.504 32.895 32.500 -0.182 0.000 0.935 204 K HN 0.599 nan 8.250 nan 0.000 0.564 205 Y N 1.332 121.660 120.300 0.047 0.000 2.425 205 Y HA 0.090 4.640 4.550 -0.000 0.000 0.331 205 Y C 0.874 176.866 175.900 0.153 0.000 1.157 205 Y CA 0.053 58.184 58.100 0.052 0.000 1.372 205 Y CB 0.927 39.469 38.460 0.136 0.000 1.253 205 Y HN -0.231 nan 8.280 nan 0.000 0.536 206 S N 3.905 119.803 115.700 0.329 0.000 2.478 206 S HA 0.520 4.990 4.470 -0.000 0.000 0.312 206 S C -1.399 173.389 174.600 0.313 0.000 1.094 206 S CA -0.721 57.631 58.200 0.254 0.000 1.081 206 S CB 0.378 63.665 63.200 0.145 0.000 1.007 206 S HN 0.550 nan 8.310 nan 0.000 0.475 207 L N 5.971 127.298 121.223 0.174 0.000 2.335 207 L HA 0.495 4.834 4.340 -0.000 0.000 0.268 207 L C 0.208 177.093 176.870 0.025 0.000 1.037 207 L CA 0.040 54.902 54.840 0.037 0.000 0.895 207 L CB 0.820 42.760 42.059 -0.199 0.000 1.266 207 L HN 0.760 nan 8.230 nan 0.000 0.439 208 S N 3.031 118.762 115.700 0.052 0.000 2.617 208 S HA 0.796 5.265 4.470 -0.000 0.000 0.269 208 S C 0.504 175.115 174.600 0.018 0.000 1.292 208 S CA -0.449 57.777 58.200 0.044 0.000 1.010 208 S CB 1.250 64.482 63.200 0.054 0.000 0.944 208 S HN 0.814 nan 8.310 nan 0.000 0.536 209 A N 0.750 123.584 122.820 0.024 0.000 2.483 209 A HA 0.564 4.884 4.320 -0.000 0.000 0.238 209 A C 1.505 179.094 177.584 0.008 0.000 1.070 209 A CA 0.118 52.163 52.037 0.013 0.000 0.770 209 A CB -1.151 17.863 19.000 0.023 0.000 1.008 209 A HN 2.358 nan 8.150 nan 0.000 0.497 210 G N 0.625 109.424 108.800 -0.002 0.000 2.317 210 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.227 210 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.227 210 G C 0.621 175.514 174.900 -0.011 0.000 1.042 210 G CA 0.387 45.486 45.100 -0.003 0.000 0.623 210 G HN 1.326 nan 8.290 nan 0.000 0.509 211 T N 5.304 119.847 114.554 -0.017 0.000 2.849 211 T HA 0.416 4.766 4.350 -0.000 0.000 0.289 211 T C -1.685 172.983 174.700 -0.053 0.000 1.010 211 T CA 0.804 62.883 62.100 -0.035 0.000 1.161 211 T CB 1.461 70.293 68.868 -0.061 0.000 0.989 211 T HN 0.452 nan 8.240 nan 0.000 0.523 212 P HA 0.394 nan 4.420 nan 0.000 0.281 212 P C -1.066 176.185 177.300 -0.083 0.000 1.264 212 P CA -0.629 62.442 63.100 -0.049 0.000 0.824 212 P CB 0.938 32.623 31.700 -0.024 0.000 1.092 213 V N 2.950 122.816 119.914 -0.080 0.000 2.293 213 V HA 0.243 4.363 4.120 -0.000 0.000 0.275 213 V C -2.153 173.913 176.094 -0.046 0.000 1.021 213 V CA -2.064 60.164 62.300 -0.120 0.000 0.815 213 V CB 0.769 32.513 31.823 -0.132 0.000 1.025 213 V HN 0.516 nan 8.190 nan 0.000 0.448 214 P HA -0.030 nan 4.420 nan 0.000 0.264 214 P C 0.453 177.799 177.300 0.078 0.000 1.173 214 P CA 0.348 63.489 63.100 0.068 0.000 0.761 214 P CB 0.651 32.449 31.700 0.164 0.000 0.794 215 D N 1.551 121.988 120.400 0.062 0.000 2.219 215 D HA -0.151 4.489 4.640 -0.000 0.000 0.205 215 D C 1.239 177.578 176.300 0.065 0.000 0.970 215 D CA 1.273 55.303 54.000 0.050 0.000 0.851 215 D CB -0.287 40.532 40.800 0.031 0.000 0.943 215 D HN 0.551 nan 8.370 nan 0.000 0.488 216 D N -0.652 119.803 120.400 0.093 0.000 2.347 216 D HA -0.156 4.483 4.640 -0.000 0.000 0.213 216 D C 0.853 177.221 176.300 0.112 0.000 0.985 216 D CA 0.152 54.206 54.000 0.089 0.000 0.879 216 D CB -0.705 40.149 40.800 0.090 0.000 0.919 216 D HN 0.214 nan 8.370 nan 0.000 0.526 217 H N 1.759 120.859 119.070 0.050 0.000 2.886 217 H HA 0.044 4.599 4.556 -0.000 0.000 0.329 217 H C -1.404 173.893 175.328 -0.051 0.000 1.044 217 H CA -1.005 55.039 56.048 -0.007 0.000 1.456 217 H CB 1.564 31.259 29.762 -0.111 0.000 1.464 217 H HN -0.170 nan 8.280 nan 0.000 0.573 218 P HA -0.261 nan 4.420 nan 0.000 0.219 218 P C 1.186 178.445 177.300 -0.069 0.000 1.158 218 P CA 2.434 65.382 63.100 -0.252 0.000 0.895 218 P CB -0.110 31.347 31.700 -0.405 0.000 0.792 219 A N -0.096 122.805 122.820 0.135 0.000 1.908 219 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 219 A C 2.433 180.044 177.584 0.045 0.000 1.181 219 A CA 2.591 54.691 52.037 0.104 0.000 0.627 219 A CB -1.542 17.543 19.000 0.141 0.000 0.818 219 A HN 0.253 nan 8.150 nan 0.000 0.445 220 A N 0.285 123.153 122.820 0.081 0.000 1.845 220 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 220 A C 2.148 179.731 177.584 -0.001 0.000 1.195 220 A CA 1.583 53.636 52.037 0.026 0.000 0.616 220 A CB -0.901 18.123 19.000 0.040 0.000 0.832 220 A HN 0.555 nan 8.150 nan 0.000 0.443 221 L N -0.589 120.632 121.223 -0.003 0.000 2.010 221 L HA -0.307 4.032 4.340 -0.000 0.000 0.219 221 L C 3.012 179.854 176.870 -0.046 0.000 1.077 221 L CA 1.678 56.503 54.840 -0.026 0.000 0.773 221 L CB -1.386 40.652 42.059 -0.035 0.000 0.892 221 L HN 0.436 nan 8.230 nan 0.000 0.436 222 A N 0.832 123.618 122.820 -0.058 0.000 1.859 222 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 222 A C 2.378 179.907 177.584 -0.091 0.000 1.209 222 A CA 2.423 54.407 52.037 -0.087 0.000 0.639 222 A CB -1.014 17.928 19.000 -0.097 0.000 0.835 222 A HN 0.481 nan 8.150 nan 0.000 0.450 223 L N -0.707 120.473 121.223 -0.070 0.000 2.141 223 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 223 L C 2.080 178.917 176.870 -0.055 0.000 1.094 223 L CA 2.589 57.390 54.840 -0.066 0.000 0.763 223 L CB -0.400 41.631 42.059 -0.045 0.000 0.908 223 L HN 0.544 nan 8.230 nan 0.000 0.437 224 D N -0.304 120.070 120.400 -0.043 0.000 2.077 224 D HA -0.249 4.391 4.640 -0.000 0.000 0.193 224 D C 2.008 178.281 176.300 -0.044 0.000 0.989 224 D CA 2.086 56.065 54.000 -0.036 0.000 0.831 224 D CB -0.139 40.646 40.800 -0.026 0.000 0.979 224 D HN 0.475 nan 8.370 nan 0.000 0.449 225 T N -2.042 112.482 114.554 -0.050 0.000 3.228 225 T HA -0.050 4.299 4.350 -0.000 0.000 0.261 225 T C 0.706 175.363 174.700 -0.071 0.000 1.171 225 T CA 0.244 62.311 62.100 -0.054 0.000 1.056 225 T CB -0.633 68.202 68.868 -0.055 0.000 0.938 225 T HN 0.259 nan 8.240 nan 0.000 0.539 226 R N -0.543 119.908 120.500 -0.081 0.000 3.266 226 R HA -0.128 4.212 4.340 -0.000 0.000 0.245 226 R C -0.726 175.492 176.300 -0.136 0.000 0.941 226 R CA 0.478 56.516 56.100 -0.103 0.000 0.638 226 R CB -2.136 28.118 30.300 -0.076 0.000 1.019 226 R HN 0.523 nan 8.270 nan 0.000 0.462 227 L N -1.156 119.973 121.223 -0.157 0.000 2.505 227 L HA 0.530 4.870 4.340 -0.000 0.000 0.266 227 L C -2.483 174.266 176.870 -0.203 0.000 0.954 227 L CA -2.197 52.544 54.840 -0.165 0.000 0.852 227 L CB 1.913 43.910 42.059 -0.103 0.000 1.282 227 L HN -0.241 nan 8.230 nan 0.000 0.403 228 P HA 0.228 nan 4.420 nan 0.000 0.270 228 P C -0.859 176.371 177.300 -0.117 0.000 1.216 228 P CA 0.209 63.168 63.100 -0.236 0.000 0.788 228 P CB 0.458 32.053 31.700 -0.174 0.000 0.883 229 L N -0.752 120.421 121.223 -0.083 0.000 2.461 229 L HA 0.878 5.218 4.340 -0.000 0.000 0.242 229 L C -1.032 175.799 176.870 -0.064 0.000 1.143 229 L CA -1.316 53.478 54.840 -0.077 0.000 0.984 229 L CB 1.451 43.442 42.059 -0.112 0.000 1.573 229 L HN 0.412 nan 8.230 nan 0.000 0.404 230 A N 1.816 124.566 122.820 -0.116 0.000 1.853 230 A HA 0.513 4.832 4.320 -0.000 0.000 0.260 230 A C -1.430 176.019 177.584 -0.225 0.000 0.973 230 A CA -0.482 51.441 52.037 -0.190 0.000 0.811 230 A CB 0.357 19.395 19.000 0.064 0.000 0.795 230 A HN 0.652 nan 8.150 nan 0.000 0.331 231 Q N 1.697 121.136 119.800 -0.602 0.000 2.721 231 Q HA 0.410 4.750 4.340 -0.000 0.000 0.282 231 Q C -1.613 174.138 176.000 -0.415 0.000 0.932 231 Q CA -0.982 54.641 55.803 -0.299 0.000 0.816 231 Q CB 0.924 29.593 28.738 -0.115 0.000 1.506 231 Q HN 0.546 nan 8.270 nan 0.000 0.399 232 D N 0.676 121.091 120.400 0.025 0.000 2.472 232 D HA 0.203 4.843 4.640 -0.000 0.000 0.237 232 D C -0.623 175.667 176.300 -0.017 0.000 1.141 232 D CA 1.286 55.338 54.000 0.086 0.000 0.875 232 D CB 1.327 42.220 40.800 0.156 0.000 1.192 232 D HN 0.553 nan 8.370 nan 0.000 0.450 233 S N 1.362 117.077 115.700 0.024 0.000 3.636 233 S HA 0.475 4.945 4.470 -0.000 0.000 0.304 233 S C -1.911 172.855 174.600 0.276 0.000 1.165 233 S CA -0.538 57.718 58.200 0.094 0.000 1.244 233 S CB 0.238 63.339 63.200 -0.165 0.000 1.621 233 S HN 0.483 nan 8.310 nan 0.000 0.537 234 Y N -0.424 119.929 120.300 0.088 0.000 2.609 234 Y HA 0.796 5.346 4.550 -0.000 0.000 0.336 234 Y C -1.290 174.703 175.900 0.155 0.000 1.129 234 Y CA -1.264 56.903 58.100 0.112 0.000 1.040 234 Y CB 0.632 39.129 38.460 0.061 0.000 1.310 234 Y HN 0.272 nan 8.280 nan 0.000 0.460 235 V N 4.077 123.907 119.914 -0.140 0.000 2.368 235 V HA 0.313 4.433 4.120 -0.000 0.000 0.266 235 V C -2.061 173.607 176.094 -0.711 0.000 1.045 235 V CA -1.685 60.104 62.300 -0.851 0.000 0.899 235 V CB 1.053 32.163 31.823 -1.189 0.000 1.006 235 V HN 0.635 nan 8.190 nan 0.000 0.470 236 P HA 0.141 nan 4.420 nan 0.000 0.230 236 P C -0.316 176.817 177.300 -0.278 0.000 1.791 236 P CA -0.402 62.519 63.100 -0.298 0.000 1.020 236 P CB -0.387 31.091 31.700 -0.370 0.000 1.977 237 F N 2.110 121.990 119.950 -0.116 0.000 2.546 237 F HA 0.017 4.544 4.527 -0.000 0.000 0.388 237 F C 2.438 178.204 175.800 -0.057 0.000 1.051 237 F CA 0.250 58.186 58.000 -0.106 0.000 1.130 237 F CB 0.051 38.995 39.000 -0.092 0.000 1.044 237 F HN 0.231 nan 8.300 nan 0.000 0.553 238 R N 2.100 122.649 120.500 0.082 0.000 2.261 238 R HA -0.374 3.966 4.340 -0.000 0.000 0.252 238 R C 2.132 178.476 176.300 0.074 0.000 1.116 238 R CA 2.710 58.843 56.100 0.055 0.000 0.942 238 R CB -0.780 29.547 30.300 0.045 0.000 0.932 238 R HN 0.732 nan 8.270 nan 0.000 0.441 239 S N -1.491 114.268 115.700 0.098 0.000 2.434 239 S HA -0.179 4.291 4.470 -0.000 0.000 0.240 239 S C 1.825 176.460 174.600 0.059 0.000 1.052 239 S CA 1.629 59.867 58.200 0.065 0.000 1.198 239 S CB -0.978 62.251 63.200 0.047 0.000 1.124 239 S HN 0.814 nan 8.310 nan 0.000 0.426 240 G N 0.210 109.058 108.800 0.081 0.000 4.044 240 G HA2 0.088 4.048 3.960 -0.000 0.000 0.189 240 G HA3 0.088 4.048 3.960 -0.000 0.000 0.189 240 G C 0.098 175.047 174.900 0.081 0.000 0.838 240 G CA -0.150 44.990 45.100 0.066 0.000 0.876 240 G HN 0.539 nan 8.290 nan 0.000 0.419 241 R N 1.564 122.119 120.500 0.092 0.000 2.389 241 R HA 0.366 4.706 4.340 -0.000 0.000 0.295 241 R C -0.585 175.830 176.300 0.191 0.000 1.075 241 R CA -0.316 55.837 56.100 0.089 0.000 1.005 241 R CB 0.279 30.590 30.300 0.018 0.000 0.987 241 R HN 0.156 nan 8.270 nan 0.000 0.452 242 R N 4.966 125.543 120.500 0.129 0.000 2.408 242 R HA 0.161 4.500 4.340 -0.000 0.000 0.308 242 R C 0.142 176.545 176.300 0.170 0.000 1.210 242 R CA -0.161 56.056 56.100 0.196 0.000 1.115 242 R CB 0.666 30.891 30.300 -0.125 0.000 1.127 242 R HN 0.501 nan 8.270 nan 0.000 0.523 243 M N 4.187 123.930 119.600 0.238 0.000 2.120 243 M HA 0.371 4.851 4.480 -0.000 0.000 0.354 243 M C -2.380 174.015 176.300 0.158 0.000 1.287 243 M CA -1.791 53.588 55.300 0.133 0.000 1.103 243 M CB 1.101 33.747 32.600 0.077 0.000 1.623 243 M HN 0.153 nan 8.290 nan 0.000 0.471 244 P HA 0.460 nan 4.420 nan 0.000 0.271 244 P C -1.470 175.916 177.300 0.143 0.000 1.218 244 P CA -0.233 62.960 63.100 0.156 0.000 0.780 244 P CB 0.962 32.725 31.700 0.105 0.000 0.901 245 A N 1.852 124.772 122.820 0.166 0.000 2.571 245 A HA 0.314 4.634 4.320 -0.000 0.000 0.296 245 A C -1.955 175.729 177.584 0.167 0.000 1.005 245 A CA -0.608 51.532 52.037 0.172 0.000 0.682 245 A CB 0.015 19.124 19.000 0.182 0.000 1.292 245 A HN 0.392 nan 8.150 nan 0.000 0.420 246 Y N 2.013 122.339 120.300 0.044 0.000 2.531 246 Y HA 0.460 5.010 4.550 -0.000 0.000 0.347 246 Y C 0.099 175.962 175.900 -0.063 0.000 1.024 246 Y CA 0.421 58.520 58.100 -0.003 0.000 1.306 246 Y CB 0.516 38.971 38.460 -0.008 0.000 1.149 246 Y HN 0.562 nan 8.280 nan 0.000 0.527 247 V N 6.368 125.944 119.914 -0.564 0.000 2.644 247 V HA 0.178 4.297 4.120 -0.000 0.000 0.295 247 V C -0.326 175.366 176.094 -0.670 0.000 1.053 247 V CA -0.489 61.464 62.300 -0.577 0.000 0.987 247 V CB 1.566 33.093 31.823 -0.494 0.000 1.006 247 V HN 0.713 nan 8.190 nan 0.000 0.472 248 D N 3.400 123.548 120.400 -0.420 0.000 2.473 248 D HA 0.486 5.125 4.640 -0.000 0.000 0.253 248 D C -0.489 175.706 176.300 -0.174 0.000 1.233 248 D CA -0.292 53.568 54.000 -0.234 0.000 0.908 248 D CB 1.731 42.505 40.800 -0.043 0.000 1.170 248 D HN 0.655 nan 8.370 nan 0.000 0.558 249 A N 3.891 126.620 122.820 -0.151 0.000 2.276 249 A HA 0.512 4.831 4.320 -0.000 0.000 0.300 249 A C -1.053 176.528 177.584 -0.004 0.000 1.235 249 A CA -0.582 51.398 52.037 -0.096 0.000 0.867 249 A CB 0.062 18.994 19.000 -0.113 0.000 1.137 249 A HN 0.542 nan 8.150 nan 0.000 0.527 250 F N 6.584 126.476 119.950 -0.097 0.000 2.366 250 F HA 0.479 5.006 4.527 -0.000 0.000 0.366 250 F C -2.240 173.521 175.800 -0.066 0.000 1.096 250 F CA -2.245 55.709 58.000 -0.077 0.000 1.060 250 F CB 1.900 40.852 39.000 -0.081 0.000 1.282 250 F HN 0.391 nan 8.300 nan 0.000 0.450 251 P HA 0.319 nan 4.420 nan 0.000 0.276 251 P C -1.248 175.922 177.300 -0.216 0.000 1.252 251 P CA 0.063 63.041 63.100 -0.203 0.000 0.802 251 P CB 2.250 33.823 31.700 -0.212 0.000 1.035 252 E N 0.539 120.701 120.200 -0.064 0.000 2.267 252 E HA 0.149 4.499 4.350 -0.000 0.000 0.110 252 E C -0.190 176.406 176.600 -0.007 0.000 1.938 252 E CA -0.923 55.471 56.400 -0.010 0.000 1.137 252 E CB -0.166 29.603 29.700 0.115 0.000 1.617 252 E HN 0.232 nan 8.360 nan 0.000 0.744 253 R N 1.125 121.633 120.500 0.014 0.000 4.806 253 R HA 0.069 4.408 4.340 -0.000 0.000 0.194 253 R C -0.060 176.238 176.300 -0.003 0.000 2.211 253 R CA 0.761 56.863 56.100 0.003 0.000 1.801 253 R CB -0.283 30.022 30.300 0.008 0.000 1.251 253 R HN 0.515 nan 8.270 nan 0.000 0.747 254 Q N -0.133 119.661 119.800 -0.011 0.000 2.429 254 Q HA -0.181 4.159 4.340 -0.000 0.000 0.232 254 Q C -1.148 174.846 176.000 -0.010 0.000 0.724 254 Q CA 1.319 57.113 55.803 -0.014 0.000 1.287 254 Q CB -0.949 27.782 28.738 -0.012 0.000 1.429 254 Q HN 0.774 nan 8.270 nan 0.000 0.721 255 R N -0.301 120.199 120.500 -0.001 0.000 2.393 255 R HA 0.656 4.996 4.340 -0.000 0.000 0.310 255 R C -0.662 175.644 176.300 0.010 0.000 0.968 255 R CA -0.237 55.865 56.100 0.004 0.000 0.867 255 R CB 2.229 32.536 30.300 0.013 0.000 1.124 255 R HN 0.052 nan 8.270 nan 0.000 0.450 256 V N 6.125 126.040 119.914 0.000 0.000 2.277 256 V HA 0.287 4.406 4.120 -0.000 0.000 0.269 256 V C -0.326 175.774 176.094 0.010 0.000 1.036 256 V CA -0.640 61.659 62.300 -0.001 0.000 0.821 256 V CB 0.410 32.218 31.823 -0.026 0.000 1.052 256 V HN 0.587 nan 8.190 nan 0.000 0.462 257 L N 6.850 128.105 121.223 0.053 0.000 2.410 257 L HA 0.558 4.898 4.340 -0.000 0.000 0.273 257 L C -0.328 176.549 176.870 0.011 0.000 1.152 257 L CA -0.123 54.743 54.840 0.042 0.000 0.855 257 L CB 1.000 43.093 42.059 0.057 0.000 1.129 257 L HN 0.346 nan 8.230 nan 0.000 0.463 258 V N 1.673 121.559 119.914 -0.047 0.000 2.971 258 V HA 0.461 4.581 4.120 -0.000 0.000 0.309 258 V C -0.273 175.638 176.094 -0.306 0.000 1.130 258 V CA -0.585 61.588 62.300 -0.212 0.000 0.964 258 V CB 2.552 34.176 31.823 -0.332 0.000 1.029 258 V HN 0.922 nan 8.190 nan 0.000 0.427 259 S N 2.044 117.460 115.700 -0.473 0.000 2.568 259 S HA 0.851 5.321 4.470 -0.000 0.000 0.302 259 S C -1.146 173.040 174.600 -0.690 0.000 1.082 259 S CA -0.543 57.324 58.200 -0.556 0.000 1.009 259 S CB 1.725 64.666 63.200 -0.432 0.000 1.069 259 S HN 0.421 nan 8.310 nan 0.000 0.500 260 F N 0.923 120.714 119.950 -0.266 0.000 2.622 260 F HA 0.508 5.035 4.527 -0.000 0.000 0.338 260 F C 0.651 176.391 175.800 -0.100 0.000 1.334 260 F CA -0.858 57.047 58.000 -0.158 0.000 1.179 260 F CB 0.712 39.614 39.000 -0.165 0.000 1.471 260 F HN 0.880 nan 8.300 nan 0.000 0.576 261 A N 3.463 126.321 122.820 0.063 0.000 2.639 261 A HA 0.317 4.637 4.320 -0.000 0.000 0.295 261 A C 0.303 177.963 177.584 0.127 0.000 1.443 261 A CA -0.125 51.960 52.037 0.079 0.000 1.117 261 A CB -0.691 18.362 19.000 0.089 0.000 1.098 261 A HN 0.662 nan 8.150 nan 0.000 0.552 262 L N 4.219 125.525 121.223 0.139 0.000 2.455 262 L HA 0.175 4.514 4.340 -0.000 0.000 0.272 262 L C -1.652 175.298 176.870 0.134 0.000 1.174 262 L CA -1.412 53.521 54.840 0.155 0.000 0.869 262 L CB 0.289 42.475 42.059 0.211 0.000 1.130 262 L HN 0.466 nan 8.230 nan 0.000 0.474 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.158 63.100 0.096 0.000 0.800 263 P CB 0.000 31.753 31.700 0.088 0.000 0.726