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 2hp6_1_B DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAST DATA SEQUENCE FKIPNAIIGL ETGVIKNEHQ VFKWDGKPRA MKQWERDLTL RGAIQVSAVP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNISG GIDKFALEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGIIG 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.297 176.300 -0.005 0.000 1.140 19 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 19 M CB 0.000 32.602 32.600 0.003 0.000 1.302 20 G N 0.409 109.213 108.800 0.006 0.000 2.595 20 G HA2 0.302 4.262 3.960 -0.000 0.000 0.213 20 G HA3 0.302 4.262 3.960 -0.000 0.000 0.213 20 G C 0.254 175.160 174.900 0.010 0.000 1.141 20 G CA 1.007 46.111 45.100 0.006 0.000 0.806 20 G HN 0.931 nan 8.290 nan 0.000 0.530 21 S N -1.570 114.140 115.700 0.017 0.000 2.595 21 S HA 0.648 5.118 4.470 -0.000 0.000 0.270 21 S C -1.640 172.975 174.600 0.024 0.000 1.145 21 S CA -0.825 57.386 58.200 0.017 0.000 0.825 21 S CB 1.814 65.022 63.200 0.015 0.000 1.107 21 S HN 0.405 nan 8.310 nan 0.000 0.461 22 I N 1.028 121.609 120.570 0.019 0.000 2.722 22 I HA 0.714 4.884 4.170 -0.000 0.000 0.295 22 I C -1.505 174.614 176.117 0.005 0.000 1.161 22 I CA -0.169 61.144 61.300 0.022 0.000 1.032 22 I CB 2.327 40.344 38.000 0.028 0.000 1.244 22 I HN 0.953 nan 8.210 nan 0.000 0.421 23 T N 4.463 119.013 114.554 -0.007 0.000 2.909 23 T HA 0.309 4.659 4.350 -0.000 0.000 0.299 23 T C -1.018 173.642 174.700 -0.066 0.000 1.073 23 T CA -0.589 61.489 62.100 -0.036 0.000 0.999 23 T CB 1.878 70.717 68.868 -0.048 0.000 1.098 23 T HN 0.550 nan 8.240 nan 0.000 0.477 24 E N 1.936 122.092 120.200 -0.073 0.000 2.229 24 E HA 0.252 4.602 4.350 -0.000 0.000 0.283 24 E C -0.598 175.900 176.600 -0.171 0.000 1.030 24 E CA -0.473 55.867 56.400 -0.099 0.000 0.836 24 E CB 0.470 30.132 29.700 -0.063 0.000 1.068 24 E HN 0.434 nan 8.360 nan 0.000 0.401 25 N N 2.918 121.444 118.700 -0.290 0.000 2.626 25 N HA 0.039 4.779 4.740 -0.000 0.000 0.249 25 N C 0.159 175.481 175.510 -0.313 0.000 1.021 25 N CA -0.292 52.509 53.050 -0.414 0.000 0.886 25 N CB 1.051 39.030 38.487 -0.848 0.000 1.149 25 N HN 0.446 nan 8.380 nan 0.000 0.517 26 T N -0.962 113.500 114.554 -0.153 0.000 3.113 26 T HA -0.104 4.245 4.350 -0.000 0.000 0.263 26 T C 1.611 176.314 174.700 0.006 0.000 1.143 26 T CA 1.022 63.089 62.100 -0.054 0.000 1.090 26 T CB -0.272 68.575 68.868 -0.035 0.000 0.922 26 T HN 0.356 nan 8.240 nan 0.000 0.521 27 S N -0.467 115.210 115.700 -0.039 0.000 2.481 27 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 27 S C 1.451 176.196 174.600 0.241 0.000 0.996 27 S CA -0.219 58.015 58.200 0.057 0.000 0.942 27 S CB -0.768 62.440 63.200 0.014 0.000 0.768 27 S HN 0.635 nan 8.310 nan 0.000 0.520 28 W N 2.619 124.010 121.300 0.152 0.000 2.678 28 W HA 0.293 4.953 4.660 -0.000 0.000 0.256 28 W C 1.727 178.457 176.519 0.353 0.000 1.280 28 W CA -0.699 56.789 57.345 0.239 0.000 1.345 28 W CB -1.313 28.350 29.460 0.338 0.000 1.118 28 W HN 0.367 nan 8.180 nan 0.000 0.629 29 N N 0.890 119.867 118.700 0.463 0.000 2.258 29 N HA -0.203 4.537 4.740 -0.000 0.000 0.187 29 N C 1.794 177.527 175.510 0.372 0.000 1.012 29 N CA 1.305 54.586 53.050 0.385 0.000 0.870 29 N CB -0.482 38.094 38.487 0.149 0.000 0.977 29 N HN 0.258 nan 8.380 nan 0.000 0.434 30 K N 1.458 122.019 120.400 0.268 0.000 2.074 30 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 30 K C 1.138 177.822 176.600 0.140 0.000 1.048 30 K CA 1.185 57.575 56.287 0.171 0.000 0.926 30 K CB 0.149 32.726 32.500 0.129 0.000 0.713 30 K HN 0.119 nan 8.250 nan 0.000 0.444 31 E N -0.199 120.084 120.200 0.138 0.000 2.150 31 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 31 E C 2.004 178.538 176.600 -0.109 0.000 0.985 31 E CA 0.980 57.347 56.400 -0.056 0.000 0.814 31 E CB -0.269 29.302 29.700 -0.213 0.000 0.752 31 E HN 0.369 nan 8.360 nan 0.000 0.466 32 F N 1.200 121.190 119.950 0.067 0.000 2.128 32 F HA -0.079 4.448 4.527 -0.000 0.000 0.295 32 F C 2.716 178.544 175.800 0.047 0.000 1.100 32 F CA 0.823 58.869 58.000 0.076 0.000 1.260 32 F CB -0.452 38.611 39.000 0.106 0.000 1.009 32 F HN -0.119 nan 8.300 nan 0.000 0.476 33 S N 0.185 116.035 115.700 0.249 0.000 2.370 33 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 33 S C 2.329 176.976 174.600 0.079 0.000 1.033 33 S CA 1.134 59.416 58.200 0.137 0.000 1.011 33 S CB -0.718 62.550 63.200 0.113 0.000 0.852 33 S HN 0.373 nan 8.310 nan 0.000 0.457 34 A N 1.047 123.899 122.820 0.054 0.000 1.978 34 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 34 A C 1.764 179.348 177.584 -0.001 0.000 1.170 34 A CA 1.250 53.294 52.037 0.013 0.000 0.636 34 A CB -0.162 18.829 19.000 -0.015 0.000 0.810 34 A HN 0.383 nan 8.150 nan 0.000 0.448 35 E N -1.630 118.572 120.200 0.003 0.000 2.538 35 E HA 0.386 4.736 4.350 -0.000 0.000 0.207 35 E C 0.441 177.055 176.600 0.023 0.000 1.002 35 E CA 0.462 56.856 56.400 -0.009 0.000 0.952 35 E CB 0.165 29.837 29.700 -0.048 0.000 1.031 35 E HN 0.750 nan 8.360 nan 0.000 0.476 36 A N 0.780 123.630 122.820 0.049 0.000 2.610 36 A HA -0.179 4.141 4.320 -0.000 0.000 0.299 36 A C 0.141 177.772 177.584 0.079 0.000 1.487 36 A CA 0.571 52.644 52.037 0.060 0.000 0.743 36 A CB -2.105 16.916 19.000 0.035 0.000 1.070 36 A HN 0.064 nan 8.150 nan 0.000 0.439 37 V N 1.828 121.823 119.914 0.134 0.000 2.459 37 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 37 V C 0.121 176.350 176.094 0.226 0.000 1.029 37 V CA -0.980 61.426 62.300 0.176 0.000 0.874 37 V CB 1.832 33.779 31.823 0.206 0.000 0.985 37 V HN 0.611 nan 8.190 nan 0.000 0.438 38 N N 3.862 122.637 118.700 0.125 0.000 2.439 38 N HA 0.669 5.409 4.740 -0.000 0.000 0.249 38 N C 0.125 175.643 175.510 0.014 0.000 1.003 38 N CA 0.161 53.240 53.050 0.049 0.000 0.942 38 N CB 1.975 40.467 38.487 0.007 0.000 1.115 38 N HN 0.969 nan 8.380 nan 0.000 0.505 39 G N -0.435 108.340 108.800 -0.043 0.000 2.550 39 G HA2 0.489 4.449 3.960 -0.000 0.000 0.293 39 G HA3 0.489 4.449 3.960 -0.000 0.000 0.293 39 G C -1.791 172.939 174.900 -0.283 0.000 1.402 39 G CA -0.370 44.654 45.100 -0.127 0.000 0.784 39 G HN 0.334 nan 8.290 nan 0.000 0.482 40 V N -0.131 119.616 119.914 -0.278 0.000 2.760 40 V HA 0.811 4.931 4.120 -0.000 0.000 0.309 40 V C -1.771 174.451 176.094 0.214 0.000 1.077 40 V CA -0.953 61.295 62.300 -0.087 0.000 0.910 40 V CB 1.730 33.524 31.823 -0.049 0.000 1.008 40 V HN 0.824 nan 8.190 nan 0.000 0.424 41 F N 5.982 126.157 119.950 0.375 0.000 2.458 41 F HA 0.789 5.316 4.527 -0.000 0.000 0.336 41 F C -0.490 175.571 175.800 0.435 0.000 1.114 41 F CA -0.765 57.532 58.000 0.495 0.000 0.987 41 F CB 1.927 41.258 39.000 0.551 0.000 1.130 41 F HN 0.323 nan 8.300 nan 0.000 0.458 42 V N 7.075 126.952 119.914 -0.063 0.000 2.495 42 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 42 V C -1.189 174.688 176.094 -0.361 0.000 1.031 42 V CA -0.788 61.474 62.300 -0.062 0.000 0.871 42 V CB 1.635 33.510 31.823 0.088 0.000 0.988 42 V HN 0.624 nan 8.190 nan 0.000 0.432 43 L N 5.855 127.001 121.223 -0.129 0.000 2.406 43 L HA 0.757 5.097 4.340 -0.000 0.000 0.272 43 L C -0.914 176.067 176.870 0.185 0.000 0.980 43 L CA 0.159 54.972 54.840 -0.045 0.000 0.831 43 L CB 1.503 43.548 42.059 -0.024 0.000 1.253 43 L HN 0.779 nan 8.230 nan 0.000 0.406 44 c N 3.951 122.690 118.600 0.231 0.000 2.396 44 c HA 0.490 5.059 4.570 -0.000 0.000 0.321 44 c C -0.135 174.075 174.090 0.200 0.000 1.233 44 c CA -1.135 55.333 56.329 0.230 0.000 1.440 44 c CB 1.409 44.063 42.510 0.239 0.000 2.110 44 c HN 0.795 nan 8.230 nan 0.000 0.473 45 K N 1.845 122.321 120.400 0.127 0.000 2.276 45 K HA 0.184 4.504 4.320 -0.000 0.000 0.285 45 K C 1.175 177.730 176.600 -0.075 0.000 1.062 45 K CA 0.032 56.264 56.287 -0.092 0.000 0.918 45 K CB 0.895 33.384 32.500 -0.019 0.000 1.055 45 K HN 0.793 nan 8.250 nan 0.000 0.477 46 S N 2.449 118.039 115.700 -0.183 0.000 2.368 46 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 46 S C 1.731 176.320 174.600 -0.017 0.000 1.030 46 S CA 2.164 60.361 58.200 -0.005 0.000 0.999 46 S CB -0.142 63.019 63.200 -0.065 0.000 0.844 46 S HN 0.806 nan 8.310 nan 0.000 0.459 47 S N 1.246 116.898 115.700 -0.080 0.000 2.368 47 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 47 S C 1.992 176.586 174.600 -0.011 0.000 1.030 47 S CA 1.497 59.675 58.200 -0.037 0.000 0.999 47 S CB -0.862 62.309 63.200 -0.048 0.000 0.844 47 S HN 0.726 nan 8.310 nan 0.000 0.459 48 S N 0.423 116.117 115.700 -0.010 0.000 2.548 48 S HA 0.273 4.743 4.470 -0.000 0.000 0.215 48 S C 0.533 175.144 174.600 0.020 0.000 0.976 48 S CA -0.115 58.091 58.200 0.010 0.000 0.908 48 S CB -0.307 62.904 63.200 0.019 0.000 0.781 48 S HN 0.294 nan 8.310 nan 0.000 0.519 49 K N 1.357 121.772 120.400 0.026 0.000 3.130 49 K HA -0.133 4.187 4.320 -0.000 0.000 0.282 49 K C -0.122 176.504 176.600 0.043 0.000 1.145 49 K CA 1.120 57.428 56.287 0.035 0.000 0.831 49 K CB -2.887 29.625 32.500 0.019 0.000 1.226 49 K HN 0.840 nan 8.250 nan 0.000 0.478 50 S N -0.943 114.789 115.700 0.054 0.000 2.472 50 S HA 0.655 5.125 4.470 -0.000 0.000 0.303 50 S C 0.363 175.017 174.600 0.089 0.000 1.099 50 S CA -0.892 57.343 58.200 0.059 0.000 1.077 50 S CB 2.182 65.412 63.200 0.050 0.000 1.031 50 S HN 0.234 nan 8.310 nan 0.000 0.487 51 c N 2.191 120.841 118.600 0.082 0.000 2.397 51 c HA 0.988 5.558 4.570 -0.000 0.000 0.343 51 c C 0.645 174.790 174.090 0.091 0.000 1.188 51 c CA -0.437 55.956 56.329 0.107 0.000 1.992 51 c CB 0.696 43.261 42.510 0.092 0.000 2.358 51 c HN 1.136 nan 8.230 nan 0.000 0.518 52 A N 1.267 124.168 122.820 0.135 0.000 2.401 52 A HA 0.902 5.222 4.320 -0.000 0.000 0.310 52 A C -0.528 177.152 177.584 0.160 0.000 1.075 52 A CA -0.280 51.789 52.037 0.053 0.000 0.746 52 A CB 1.722 20.681 19.000 -0.067 0.000 1.277 52 A HN 0.845 nan 8.150 nan 0.000 0.425 53 T N -0.307 114.278 114.554 0.052 0.000 2.883 53 T HA 0.359 4.709 4.350 -0.000 0.000 0.301 53 T C 0.596 175.357 174.700 0.102 0.000 1.158 53 T CA -0.111 62.120 62.100 0.218 0.000 1.007 53 T CB 1.052 70.013 68.868 0.155 0.000 1.186 53 T HN 0.789 nan 8.240 nan 0.000 0.499 54 N N 1.597 120.468 118.700 0.285 0.000 2.446 54 N HA 0.025 4.765 4.740 -0.000 0.000 0.179 54 N C -0.296 175.207 175.510 -0.011 0.000 1.054 54 N CA 0.384 53.513 53.050 0.131 0.000 0.905 54 N CB 0.327 38.931 38.487 0.195 0.000 0.973 54 N HN 0.567 nan 8.380 nan 0.000 0.448 55 D N 0.082 120.482 120.400 0.000 0.000 2.318 55 D HA 0.207 4.847 4.640 -0.000 0.000 0.233 55 D C 0.784 177.084 176.300 -0.000 0.000 1.348 55 D CA -0.417 53.562 54.000 -0.034 0.000 0.983 55 D CB 0.697 41.442 40.800 -0.092 0.000 1.416 55 D HN -0.116 nan 8.370 nan 0.000 0.558 56 L N 1.953 123.175 121.223 -0.002 0.000 2.042 56 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 56 L C 2.423 179.299 176.870 0.011 0.000 1.076 56 L CA 1.757 56.602 54.840 0.009 0.000 0.749 56 L CB -0.214 41.844 42.059 -0.002 0.000 0.893 56 L HN 0.463 nan 8.230 nan 0.000 0.432 57 A N -0.162 122.659 122.820 0.001 0.000 1.858 57 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 57 A C 2.417 180.010 177.584 0.015 0.000 1.190 57 A CA 1.788 53.827 52.037 0.002 0.000 0.617 57 A CB -0.565 18.432 19.000 -0.005 0.000 0.827 57 A HN 0.333 nan 8.150 nan 0.000 0.443 58 R N -0.525 119.987 120.500 0.019 0.000 2.148 58 R HA -0.008 4.332 4.340 -0.000 0.000 0.227 58 R C 2.170 178.521 176.300 0.086 0.000 1.103 58 R CA 1.063 57.196 56.100 0.055 0.000 0.983 58 R CB -0.326 29.987 30.300 0.021 0.000 0.874 58 R HN 0.457 nan 8.270 nan 0.000 0.451 59 A N -0.337 122.523 122.820 0.066 0.000 2.019 59 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 59 A C 1.874 179.516 177.584 0.098 0.000 1.164 59 A CA 1.698 53.792 52.037 0.095 0.000 0.644 59 A CB -0.098 18.952 19.000 0.084 0.000 0.805 59 A HN 0.322 nan 8.150 nan 0.000 0.449 60 S N -0.878 114.859 115.700 0.062 0.000 2.540 60 S HA 0.141 4.611 4.470 -0.000 0.000 0.218 60 S C 0.551 175.157 174.600 0.011 0.000 0.977 60 S CA -0.203 58.021 58.200 0.040 0.000 0.918 60 S CB 0.130 63.341 63.200 0.018 0.000 0.806 60 S HN 0.526 nan 8.310 nan 0.000 0.496 61 K N 2.214 122.616 120.400 0.004 0.000 2.270 61 K HA 0.220 4.540 4.320 -0.000 0.000 0.276 61 K C -0.352 176.109 176.600 -0.232 0.000 1.023 61 K CA 0.189 56.391 56.287 -0.142 0.000 0.955 61 K CB 0.630 33.023 32.500 -0.178 0.000 0.975 61 K HN 0.264 nan 8.250 nan 0.000 0.471 62 E N 2.424 122.411 120.200 -0.356 0.000 2.133 62 E HA 0.219 4.569 4.350 -0.000 0.000 0.274 62 E C -1.176 175.204 176.600 -0.367 0.000 0.930 62 E CA -0.499 55.784 56.400 -0.194 0.000 0.770 62 E CB 0.906 30.558 29.700 -0.079 0.000 1.104 62 E HN 0.334 nan 8.360 nan 0.000 0.403 63 Y N 0.860 121.299 120.300 0.231 0.000 2.549 63 Y HA 0.304 4.854 4.550 -0.000 0.000 0.339 63 Y C 0.357 176.470 175.900 0.354 0.000 1.053 63 Y CA -1.250 56.996 58.100 0.243 0.000 1.105 63 Y CB 0.975 39.518 38.460 0.138 0.000 1.258 63 Y HN 0.335 nan 8.280 nan 0.000 0.478 64 L N 4.225 125.708 121.223 0.432 0.000 2.678 64 L HA -0.096 4.244 4.340 -0.000 0.000 0.285 64 L C -1.504 175.689 176.870 0.539 0.000 1.233 64 L CA -0.634 54.423 54.840 0.361 0.000 0.920 64 L CB 0.310 42.522 42.059 0.256 0.000 1.176 64 L HN 0.540 nan 8.230 nan 0.000 0.495 65 P HA -0.044 nan 4.420 nan 0.000 0.227 65 P C 0.828 178.217 177.300 0.147 0.000 1.161 65 P CA 1.072 64.246 63.100 0.123 0.000 0.788 65 P CB 0.258 32.039 31.700 0.135 0.000 0.822 66 A N -0.215 122.721 122.820 0.194 0.000 5.584 66 A HA -0.317 4.003 4.320 -0.000 0.000 0.303 66 A C 1.973 179.621 177.584 0.107 0.000 1.923 66 A CA 1.987 54.115 52.037 0.152 0.000 0.717 66 A CB -2.354 16.794 19.000 0.247 0.000 1.281 66 A HN 0.171 nan 8.150 nan 0.000 0.379 67 S N 0.160 115.929 115.700 0.114 0.000 2.474 67 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 67 S C 1.946 176.541 174.600 -0.008 0.000 0.997 67 S CA 2.126 60.347 58.200 0.034 0.000 0.949 67 S CB -0.741 62.501 63.200 0.069 0.000 0.766 67 S HN 1.703 nan 8.310 nan 0.000 0.517 68 T N -0.583 113.978 114.554 0.011 0.000 2.977 68 T HA -0.076 4.274 4.350 -0.000 0.000 0.271 68 T C 1.375 176.046 174.700 -0.048 0.000 1.105 68 T CA 0.631 62.695 62.100 -0.060 0.000 1.116 68 T CB -0.654 68.064 68.868 -0.250 0.000 0.878 68 T HN 0.358 nan 8.240 nan 0.000 0.509 69 F N 2.081 121.949 119.950 -0.137 0.000 2.451 69 F HA 0.213 4.740 4.527 -0.000 0.000 0.299 69 F C 2.034 177.691 175.800 -0.238 0.000 1.101 69 F CA 0.476 58.370 58.000 -0.177 0.000 1.436 69 F CB -0.248 38.672 39.000 -0.133 0.000 1.074 69 F HN 0.101 nan 8.300 nan 0.000 0.553 70 K N 0.185 120.376 120.400 -0.347 0.000 2.360 70 K HA -0.123 4.197 4.320 -0.000 0.000 0.201 70 K C 1.929 178.293 176.600 -0.393 0.000 1.046 70 K CA 1.230 57.139 56.287 -0.630 0.000 0.945 70 K CB -0.123 31.801 32.500 -0.961 0.000 0.750 70 K HN 0.383 nan 8.250 nan 0.000 0.464 71 I N 1.731 122.153 120.570 -0.247 0.000 2.094 71 I HA -0.194 3.976 4.170 -0.000 0.000 0.234 71 I C -0.777 175.290 176.117 -0.083 0.000 1.063 71 I CA 1.061 62.329 61.300 -0.053 0.000 1.328 71 I CB -1.449 36.648 38.000 0.162 0.000 1.058 71 I HN 0.050 nan 8.210 nan 0.000 0.400 72 P HA -0.187 nan 4.420 nan 0.000 0.216 72 P C 1.127 178.252 177.300 -0.291 0.000 1.150 72 P CA 1.844 64.806 63.100 -0.229 0.000 0.837 72 P CB -0.399 30.850 31.700 -0.751 0.000 0.786 73 N N -0.179 118.148 118.700 -0.622 0.000 2.166 73 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 73 N C 1.860 177.397 175.510 0.046 0.000 1.019 73 N CA 1.047 53.944 53.050 -0.255 0.000 0.856 73 N CB -0.223 38.197 38.487 -0.112 0.000 0.993 73 N HN -0.010 nan 8.380 nan 0.000 0.426 74 A N 1.054 123.946 122.820 0.119 0.000 1.898 74 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 74 A C 2.065 179.698 177.584 0.082 0.000 1.181 74 A CA 0.957 53.117 52.037 0.205 0.000 0.620 74 A CB -0.597 18.540 19.000 0.228 0.000 0.819 74 A HN 0.319 nan 8.150 nan 0.000 0.442 75 I N -0.310 120.293 120.570 0.054 0.000 2.179 75 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 75 I C 2.276 178.391 176.117 -0.004 0.000 1.088 75 I CA 1.427 62.757 61.300 0.050 0.000 1.357 75 I CB -0.403 37.641 38.000 0.074 0.000 1.051 75 I HN 0.284 nan 8.210 nan 0.000 0.409 76 I N 0.832 121.373 120.570 -0.048 0.000 2.252 76 I HA -0.179 3.990 4.170 -0.000 0.000 0.245 76 I C 2.743 178.741 176.117 -0.198 0.000 1.102 76 I CA 1.561 62.683 61.300 -0.297 0.000 1.385 76 I CB -0.980 36.855 38.000 -0.275 0.000 1.064 76 I HN 0.257 nan 8.210 nan 0.000 0.414 77 G N 1.164 109.926 108.800 -0.064 0.000 2.469 77 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 77 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 77 G C 1.727 176.613 174.900 -0.024 0.000 1.150 77 G CA 0.738 45.823 45.100 -0.024 0.000 0.763 77 G HN 0.259 nan 8.290 nan 0.000 0.561 78 L N -0.314 120.898 121.223 -0.018 0.000 2.027 78 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 78 L C 2.804 179.654 176.870 -0.033 0.000 1.074 78 L CA 1.389 56.222 54.840 -0.011 0.000 0.745 78 L CB -0.322 41.740 42.059 0.004 0.000 0.898 78 L HN 0.198 nan 8.230 nan 0.000 0.433 79 E N 0.079 120.234 120.200 -0.076 0.000 2.110 79 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 79 E C 1.969 178.540 176.600 -0.048 0.000 0.988 79 E CA 1.828 58.183 56.400 -0.074 0.000 0.804 79 E CB -0.110 29.485 29.700 -0.174 0.000 0.745 79 E HN 0.492 nan 8.360 nan 0.000 0.458 80 T N -3.811 110.688 114.554 -0.091 0.000 3.148 80 T HA 0.235 4.585 4.350 -0.000 0.000 0.253 80 T C 1.552 176.255 174.700 0.005 0.000 1.134 80 T CA 0.608 62.700 62.100 -0.013 0.000 1.051 80 T CB 0.058 68.916 68.868 -0.017 0.000 0.959 80 T HN 0.312 nan 8.240 nan 0.000 0.525 81 G N 0.435 109.232 108.800 -0.005 0.000 2.179 81 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 81 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 81 G C 0.937 175.836 174.900 -0.000 0.000 0.977 81 G CA 0.282 45.382 45.100 0.000 0.000 0.641 81 G HN 0.509 nan 8.290 nan 0.000 0.533 82 V N 0.557 120.472 119.914 0.003 0.000 2.332 82 V HA 0.005 4.125 4.120 -0.000 0.000 0.248 82 V C 1.726 177.831 176.094 0.018 0.000 1.055 82 V CA 2.046 64.353 62.300 0.012 0.000 1.038 82 V CB -0.206 31.628 31.823 0.018 0.000 0.651 82 V HN 0.514 nan 8.190 nan 0.000 0.450 83 I N 0.357 120.941 120.570 0.023 0.000 2.315 83 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 83 I C 1.266 177.373 176.117 -0.017 0.000 1.006 83 I CA 0.078 61.392 61.300 0.024 0.000 1.265 83 I CB 1.270 39.326 38.000 0.094 0.000 1.387 83 I HN 0.036 nan 8.210 nan 0.000 0.475 84 K N 5.369 125.735 120.400 -0.057 0.000 2.025 84 K HA -0.099 4.220 4.320 -0.000 0.000 0.207 84 K C 0.115 176.691 176.600 -0.040 0.000 1.049 84 K CA 1.459 57.717 56.287 -0.049 0.000 0.933 84 K CB 0.235 32.696 32.500 -0.066 0.000 0.714 84 K HN 0.901 nan 8.250 nan 0.000 0.438 85 N N -2.052 116.615 118.700 -0.054 0.000 3.373 85 N HA -0.092 4.648 4.740 -0.000 0.000 0.275 85 N C -0.259 175.197 175.510 -0.089 0.000 1.489 85 N CA -0.524 52.488 53.050 -0.062 0.000 0.872 85 N CB 0.361 38.817 38.487 -0.052 0.000 1.555 85 N HN -0.061 nan 8.380 nan 0.000 0.500 86 E N -0.368 119.730 120.200 -0.171 0.000 2.409 86 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 86 E C -0.064 176.422 176.600 -0.190 0.000 1.024 86 E CA 1.383 57.671 56.400 -0.188 0.000 0.861 86 E CB -0.530 29.021 29.700 -0.247 0.000 0.788 86 E HN 0.795 nan 8.360 nan 0.000 0.521 87 H N 0.175 119.239 119.070 -0.011 0.000 2.551 87 H HA 0.169 4.725 4.556 -0.000 0.000 0.271 87 H C 0.482 175.765 175.328 -0.076 0.000 0.984 87 H CA -0.331 55.703 56.048 -0.024 0.000 1.164 87 H CB 0.370 30.120 29.762 -0.020 0.000 1.437 87 H HN 0.142 nan 8.280 nan 0.000 0.550 88 Q N 1.795 121.559 119.800 -0.060 0.000 2.300 88 Q HA 0.090 4.429 4.340 -0.000 0.000 0.280 88 Q C -0.773 175.037 176.000 -0.317 0.000 1.033 88 Q CA -0.142 55.509 55.803 -0.253 0.000 0.903 88 Q CB 0.684 29.143 28.738 -0.465 0.000 1.195 88 Q HN 0.124 nan 8.270 nan 0.000 0.386 89 V N 5.869 125.616 119.914 -0.279 0.000 2.370 89 V HA 0.243 4.363 4.120 -0.000 0.000 0.279 89 V C -0.667 175.269 176.094 -0.263 0.000 1.029 89 V CA -0.432 61.771 62.300 -0.163 0.000 0.870 89 V CB 0.685 32.487 31.823 -0.034 0.000 0.984 89 V HN 0.626 nan 8.190 nan 0.000 0.451 90 F N 4.227 124.183 119.950 0.011 0.000 2.405 90 F HA 0.389 4.916 4.527 -0.000 0.000 0.358 90 F C 0.906 176.739 175.800 0.054 0.000 1.151 90 F CA -0.535 57.466 58.000 0.002 0.000 1.161 90 F CB 0.317 39.290 39.000 -0.046 0.000 1.245 90 F HN 0.343 nan 8.300 nan 0.000 0.545 91 K N 2.493 122.992 120.400 0.165 0.000 2.350 91 K HA 0.017 4.337 4.320 -0.000 0.000 0.279 91 K C -0.587 176.161 176.600 0.247 0.000 1.027 91 K CA -0.466 55.923 56.287 0.169 0.000 0.969 91 K CB 0.686 33.239 32.500 0.088 0.000 0.954 91 K HN 0.572 nan 8.250 nan 0.000 0.474 92 W N 5.300 126.645 121.300 0.075 0.000 2.345 92 W HA 0.044 4.703 4.660 -0.000 0.000 0.308 92 W C 0.380 176.933 176.519 0.057 0.000 1.273 92 W CA -0.809 56.581 57.345 0.074 0.000 1.243 92 W CB 0.349 29.859 29.460 0.084 0.000 1.260 92 W HN 0.734 nan 8.180 nan 0.000 0.509 93 D N 2.812 123.058 120.400 -0.256 0.000 2.310 93 D HA -0.017 4.623 4.640 -0.000 0.000 0.212 93 D C 1.723 177.618 176.300 -0.674 0.000 0.965 93 D CA 1.392 55.185 54.000 -0.345 0.000 0.879 93 D CB -0.383 40.317 40.800 -0.166 0.000 0.921 93 D HN 0.742 nan 8.370 nan 0.000 0.510 94 G N -0.245 107.635 108.800 -1.533 0.000 2.253 94 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.209 94 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.209 94 G C 0.144 174.523 174.900 -0.869 0.000 0.997 94 G CA -0.073 44.030 45.100 -1.661 0.000 0.640 94 G HN 0.442 nan 8.290 nan 0.000 0.496 95 K N 1.704 121.858 120.400 -0.409 0.000 2.355 95 K HA 0.423 4.743 4.320 -0.000 0.000 0.270 95 K C -2.346 174.448 176.600 0.323 0.000 1.003 95 K CA -1.356 54.930 56.287 -0.002 0.000 0.957 95 K CB 0.514 33.030 32.500 0.027 0.000 0.939 95 K HN 0.073 nan 8.250 nan 0.000 0.482 96 P HA 0.010 nan 4.420 nan 0.000 0.266 96 P C -0.694 176.787 177.300 0.302 0.000 1.195 96 P CA 0.348 63.634 63.100 0.309 0.000 0.768 96 P CB 0.623 32.429 31.700 0.178 0.000 0.838 97 R N 1.602 122.271 120.500 0.280 0.000 2.902 97 R HA 0.612 4.952 4.340 -0.000 0.000 0.258 97 R C 1.293 177.685 176.300 0.153 0.000 1.071 97 R CA -0.813 55.455 56.100 0.279 0.000 1.024 97 R CB 1.026 31.555 30.300 0.381 0.000 1.184 97 R HN 0.357 nan 8.270 nan 0.000 0.492 98 A N 1.240 124.175 122.820 0.193 0.000 2.070 98 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 98 A C 0.561 177.954 177.584 -0.319 0.000 1.159 98 A CA 1.310 53.340 52.037 -0.012 0.000 0.656 98 A CB -0.111 18.956 19.000 0.112 0.000 0.800 98 A HN 0.478 nan 8.150 nan 0.000 0.453 99 M N -1.933 117.318 119.600 -0.582 0.000 2.393 99 M HA 0.252 4.732 4.480 -0.000 0.000 0.299 99 M C 0.584 176.618 176.300 -0.444 0.000 1.103 99 M CA -0.496 54.380 55.300 -0.708 0.000 0.910 99 M CB 2.245 34.029 32.600 -1.361 0.000 1.659 99 M HN 0.171 nan 8.290 nan 0.000 0.445 100 K N 1.888 122.105 120.400 -0.306 0.000 2.063 100 K HA -0.212 4.107 4.320 -0.000 0.000 0.208 100 K C 1.613 178.075 176.600 -0.230 0.000 1.048 100 K CA 2.468 58.619 56.287 -0.226 0.000 0.928 100 K CB 0.116 32.518 32.500 -0.163 0.000 0.713 100 K HN 0.830 nan 8.250 nan 0.000 0.442 101 Q N -1.015 118.643 119.800 -0.238 0.000 2.364 101 Q HA -0.146 4.194 4.340 -0.000 0.000 0.209 101 Q C 0.984 177.012 176.000 0.047 0.000 0.977 101 Q CA 1.001 56.735 55.803 -0.116 0.000 0.885 101 Q CB -0.165 28.518 28.738 -0.092 0.000 0.941 101 Q HN 0.390 nan 8.270 nan 0.000 0.464 102 W N 1.667 122.879 121.300 -0.146 0.000 3.003 102 W HA 0.207 4.867 4.660 -0.000 0.000 0.257 102 W C 0.092 176.384 176.519 -0.379 0.000 1.308 102 W CA -0.383 56.866 57.345 -0.161 0.000 1.529 102 W CB 0.054 29.467 29.460 -0.079 0.000 1.115 102 W HN 0.202 nan 8.180 nan 0.000 0.659 103 E N 1.937 121.890 120.200 -0.411 0.000 2.148 103 E HA 0.205 4.555 4.350 -0.000 0.000 0.308 103 E C 0.153 176.028 176.600 -1.208 0.000 1.278 103 E CA 0.059 55.679 56.400 -1.300 0.000 1.368 103 E CB -0.429 28.597 29.700 -1.122 0.000 1.229 103 E HN 0.213 nan 8.360 nan 0.000 0.494 104 R N -0.769 119.357 120.500 -0.622 0.000 2.753 104 R HA 0.243 4.583 4.340 -0.000 0.000 0.272 104 R C -1.611 174.763 176.300 0.125 0.000 1.034 104 R CA -1.081 54.956 56.100 -0.105 0.000 0.869 104 R CB 0.385 30.643 30.300 -0.071 0.000 1.264 104 R HN -0.182 nan 8.270 nan 0.000 0.481 105 D N 1.233 121.756 120.400 0.206 0.000 2.443 105 D HA 0.286 4.926 4.640 -0.000 0.000 0.239 105 D C -0.408 175.984 176.300 0.154 0.000 1.136 105 D CA 0.508 54.625 54.000 0.195 0.000 0.879 105 D CB 0.616 41.511 40.800 0.160 0.000 1.195 105 D HN 0.350 nan 8.370 nan 0.000 0.443 106 L N 1.186 122.522 121.223 0.189 0.000 2.422 106 L HA 0.350 4.690 4.340 -0.000 0.000 0.264 106 L C 0.675 177.701 176.870 0.260 0.000 0.984 106 L CA -0.894 54.060 54.840 0.190 0.000 0.819 106 L CB 2.211 44.369 42.059 0.166 0.000 1.330 106 L HN 0.411 nan 8.230 nan 0.000 0.410 107 T N -1.312 113.368 114.554 0.210 0.000 2.754 107 T HA 0.177 4.527 4.350 -0.000 0.000 0.286 107 T C 0.972 175.864 174.700 0.320 0.000 0.997 107 T CA -0.537 61.700 62.100 0.229 0.000 0.982 107 T CB 0.949 69.913 68.868 0.159 0.000 1.027 107 T HN 0.449 nan 8.240 nan 0.000 0.529 108 L N 0.449 121.874 121.223 0.337 0.000 1.989 108 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 108 L C 2.956 179.959 176.870 0.221 0.000 1.071 108 L CA 1.996 57.033 54.840 0.329 0.000 0.749 108 L CB -0.986 41.238 42.059 0.275 0.000 0.890 108 L HN 0.863 nan 8.230 nan 0.000 0.431 109 R N -0.895 119.708 120.500 0.172 0.000 2.081 109 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 109 R C 2.196 178.576 176.300 0.133 0.000 1.131 109 R CA 1.373 57.556 56.100 0.138 0.000 0.960 109 R CB -0.815 29.550 30.300 0.109 0.000 0.856 109 R HN 0.542 nan 8.270 nan 0.000 0.436 110 G N 0.095 108.978 108.800 0.138 0.000 2.491 110 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 110 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 110 G C 1.525 176.503 174.900 0.130 0.000 1.180 110 G CA 0.942 46.119 45.100 0.128 0.000 0.774 110 G HN 0.500 nan 8.290 nan 0.000 0.562 111 A N 0.538 123.441 122.820 0.138 0.000 1.902 111 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 111 A C 2.440 180.130 177.584 0.176 0.000 1.181 111 A CA 1.358 53.464 52.037 0.114 0.000 0.623 111 A CB -0.354 18.631 19.000 -0.024 0.000 0.818 111 A HN 0.394 nan 8.150 nan 0.000 0.443 112 I N -0.526 120.162 120.570 0.196 0.000 2.179 112 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 112 I C 2.603 178.755 176.117 0.059 0.000 1.088 112 I CA 1.236 62.577 61.300 0.069 0.000 1.357 112 I CB -0.276 37.776 38.000 0.088 0.000 1.051 112 I HN 0.353 nan 8.210 nan 0.000 0.409 113 Q N 0.090 119.947 119.800 0.095 0.000 2.230 113 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 113 Q C 1.986 178.057 176.000 0.117 0.000 0.963 113 Q CA 1.362 57.224 55.803 0.098 0.000 0.866 113 Q CB -0.113 28.679 28.738 0.089 0.000 0.931 113 Q HN 0.590 nan 8.270 nan 0.000 0.452 114 V N -3.167 116.835 119.914 0.146 0.000 3.444 114 V HA 0.242 4.362 4.120 -0.000 0.000 0.308 114 V C 0.365 176.655 176.094 0.326 0.000 1.371 114 V CA -0.134 62.305 62.300 0.230 0.000 1.141 114 V CB -0.084 31.908 31.823 0.282 0.000 1.037 114 V HN 0.103 nan 8.190 nan 0.000 0.433 115 S N 1.072 116.868 115.700 0.160 0.000 3.550 115 S HA -0.200 4.270 4.470 -0.000 0.000 0.372 115 S C 0.793 175.321 174.600 -0.120 0.000 0.966 115 S CA 0.605 58.848 58.200 0.072 0.000 1.229 115 S CB -1.609 61.698 63.200 0.179 0.000 0.917 115 S HN 1.774 nan 8.310 nan 0.000 0.496 116 A N 1.002 123.606 122.820 -0.361 0.000 2.899 116 A HA 0.456 4.776 4.320 -0.000 0.000 0.287 116 A C 1.460 178.570 177.584 -0.790 0.000 1.715 116 A CA -0.013 51.378 52.037 -1.077 0.000 1.393 116 A CB -0.249 18.407 19.000 -0.573 0.000 1.070 116 A HN 0.571 nan 8.150 nan 0.000 0.587 117 V N 3.705 122.986 119.914 -1.054 0.000 2.250 117 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 117 V C -0.071 175.828 176.094 -0.326 0.000 1.065 117 V CA 2.883 64.870 62.300 -0.522 0.000 1.039 117 V CB -1.438 30.146 31.823 -0.398 0.000 0.647 117 V HN 0.647 nan 8.190 nan 0.000 0.446 118 P HA -0.086 nan 4.420 nan 0.000 0.216 118 P C 1.892 179.106 177.300 -0.143 0.000 1.150 118 P CA 1.141 64.149 63.100 -0.153 0.000 0.837 118 P CB -0.101 31.564 31.700 -0.059 0.000 0.786 119 V N -1.250 118.528 119.914 -0.227 0.000 2.261 119 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 119 V C 2.126 177.954 176.094 -0.443 0.000 1.047 119 V CA 1.874 63.963 62.300 -0.350 0.000 1.015 119 V CB -1.354 30.145 31.823 -0.541 0.000 0.642 119 V HN -0.002 nan 8.190 nan 0.000 0.446 120 F N -0.136 119.631 119.950 -0.305 0.000 2.325 120 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 120 F C 2.554 178.276 175.800 -0.131 0.000 1.090 120 F CA 1.108 58.980 58.000 -0.214 0.000 1.392 120 F CB -0.346 38.539 39.000 -0.192 0.000 1.053 120 F HN 0.149 nan 8.300 nan 0.000 0.521 121 Q N -0.317 119.482 119.800 -0.001 0.000 2.084 121 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 121 Q C 2.137 178.129 176.000 -0.013 0.000 0.978 121 Q CA 1.574 57.364 55.803 -0.022 0.000 0.844 121 Q CB -0.241 28.474 28.738 -0.039 0.000 0.898 121 Q HN 0.312 nan 8.270 nan 0.000 0.426 122 Q N 1.015 120.792 119.800 -0.038 0.000 2.083 122 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 122 Q C 1.747 177.739 176.000 -0.014 0.000 0.969 122 Q CA 1.288 57.081 55.803 -0.018 0.000 0.838 122 Q CB -0.175 28.555 28.738 -0.013 0.000 0.900 122 Q HN 0.386 nan 8.270 nan 0.000 0.436 123 I N 0.403 120.933 120.570 -0.067 0.000 2.118 123 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 123 I C 2.261 178.398 176.117 0.033 0.000 1.070 123 I CA 1.322 62.594 61.300 -0.045 0.000 1.327 123 I CB -0.644 37.253 38.000 -0.171 0.000 1.034 123 I HN 0.323 nan 8.210 nan 0.000 0.405 124 A N 0.674 123.539 122.820 0.075 0.000 1.908 124 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 124 A C 2.394 180.046 177.584 0.113 0.000 1.181 124 A CA 1.706 53.827 52.037 0.140 0.000 0.627 124 A CB -0.667 18.430 19.000 0.161 0.000 0.818 124 A HN 0.338 nan 8.150 nan 0.000 0.445 125 R N -0.513 120.031 120.500 0.073 0.000 2.091 125 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 125 R C 2.118 178.452 176.300 0.056 0.000 1.136 125 R CA 1.773 57.910 56.100 0.062 0.000 0.959 125 R CB -0.323 30.002 30.300 0.042 0.000 0.856 125 R HN 0.703 nan 8.270 nan 0.000 0.437 126 E N -0.100 120.129 120.200 0.048 0.000 2.112 126 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 126 E C 2.067 178.695 176.600 0.047 0.000 0.979 126 E CA 0.854 57.279 56.400 0.041 0.000 0.814 126 E CB 0.140 29.860 29.700 0.033 0.000 0.762 126 E HN 0.076 nan 8.360 nan 0.000 0.460 127 V N 0.602 120.551 119.914 0.058 0.000 2.255 127 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 127 V C 1.221 177.360 176.094 0.075 0.000 1.051 127 V CA 1.469 63.809 62.300 0.066 0.000 1.018 127 V CB -1.164 30.705 31.823 0.078 0.000 0.641 127 V HN 0.543 nan 8.190 nan 0.000 0.445 128 G N 0.061 108.912 108.800 0.084 0.000 2.758 128 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 128 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 128 G C 0.407 175.348 174.900 0.069 0.000 1.389 128 G CA 0.165 45.308 45.100 0.072 0.000 0.845 128 G HN 0.564 nan 8.290 nan 0.000 0.572 129 E N -0.503 119.723 120.200 0.043 0.000 2.072 129 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 129 E C 2.384 178.977 176.600 -0.012 0.000 0.985 129 E CA 1.595 57.998 56.400 0.005 0.000 0.801 129 E CB -0.187 29.505 29.700 -0.012 0.000 0.750 129 E HN 0.469 nan 8.360 nan 0.000 0.452 130 V N 1.609 121.523 119.914 -0.000 0.000 2.261 130 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 130 V C 2.585 178.679 176.094 0.000 0.000 1.047 130 V CA 2.254 64.548 62.300 -0.011 0.000 1.015 130 V CB -0.604 31.214 31.823 -0.007 0.000 0.642 130 V HN 0.260 nan 8.190 nan 0.000 0.446 131 R N -0.976 119.551 120.500 0.046 0.000 2.075 131 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 131 R C 2.271 178.680 176.300 0.182 0.000 1.126 131 R CA 1.744 57.916 56.100 0.121 0.000 0.963 131 R CB -0.467 29.937 30.300 0.172 0.000 0.858 131 R HN 0.379 nan 8.270 nan 0.000 0.435 132 M N 1.138 120.810 119.600 0.118 0.000 2.082 132 M HA -0.231 4.249 4.480 -0.000 0.000 0.258 132 M C 2.213 178.523 176.300 0.017 0.000 1.069 132 M CA 1.805 57.167 55.300 0.103 0.000 1.102 132 M CB -0.235 32.423 32.600 0.096 0.000 1.336 132 M HN -0.061 nan 8.290 nan 0.000 0.404 133 Q N 0.136 119.908 119.800 -0.046 0.000 2.084 133 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 133 Q C 2.052 177.995 176.000 -0.095 0.000 0.978 133 Q CA 2.261 58.011 55.803 -0.088 0.000 0.844 133 Q CB -0.352 28.331 28.738 -0.092 0.000 0.898 133 Q HN 0.602 nan 8.270 nan 0.000 0.426 134 K N -1.090 119.241 120.400 -0.116 0.000 2.001 134 K HA -0.230 4.090 4.320 -0.000 0.000 0.214 134 K C 1.932 178.330 176.600 -0.336 0.000 1.050 134 K CA 1.865 58.012 56.287 -0.232 0.000 0.934 134 K CB -0.373 31.936 32.500 -0.318 0.000 0.718 134 K HN 0.290 nan 8.250 nan 0.000 0.443 135 Y N 0.985 121.113 120.300 -0.288 0.000 2.242 135 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 135 Y C 2.056 177.525 175.900 -0.718 0.000 1.137 135 Y CA 1.112 58.839 58.100 -0.622 0.000 1.181 135 Y CB -0.094 37.945 38.460 -0.701 0.000 0.989 135 Y HN 0.053 nan 8.280 nan 0.000 0.527 136 L N -0.043 121.063 121.223 -0.194 0.000 2.201 136 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 136 L C 2.447 179.354 176.870 0.062 0.000 1.105 136 L CA 1.360 56.201 54.840 0.002 0.000 0.775 136 L CB -0.468 41.644 42.059 0.088 0.000 0.913 136 L HN 0.194 nan 8.230 nan 0.000 0.440 137 K N 1.004 121.387 120.400 -0.029 0.000 2.001 137 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 137 K C 2.125 178.737 176.600 0.019 0.000 1.048 137 K CA 1.319 57.600 56.287 -0.009 0.000 0.932 137 K CB 0.070 32.537 32.500 -0.054 0.000 0.715 137 K HN 0.128 nan 8.250 nan 0.000 0.437 138 K N -0.293 120.073 120.400 -0.056 0.000 2.074 138 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 138 K C 1.847 178.629 176.600 0.303 0.000 1.048 138 K CA 1.497 57.805 56.287 0.035 0.000 0.926 138 K CB -0.177 32.272 32.500 -0.085 0.000 0.713 138 K HN 0.161 nan 8.250 nan 0.000 0.444 139 F N 1.140 121.188 119.950 0.164 0.000 2.748 139 F HA 0.076 4.603 4.527 -0.000 0.000 0.299 139 F C 0.786 176.729 175.800 0.238 0.000 1.154 139 F CA -0.158 57.995 58.000 0.255 0.000 1.446 139 F CB -0.788 38.432 39.000 0.368 0.000 1.112 139 F HN -0.171 nan 8.300 nan 0.000 0.584 140 S N -0.107 115.785 115.700 0.320 0.000 3.550 140 S HA -0.302 4.167 4.470 -0.000 0.000 0.372 140 S C -0.140 174.581 174.600 0.202 0.000 0.966 140 S CA 0.156 58.475 58.200 0.199 0.000 1.229 140 S CB -2.461 60.819 63.200 0.134 0.000 0.917 140 S HN 0.481 nan 8.310 nan 0.000 0.496 141 Y N 2.218 122.593 120.300 0.125 0.000 2.595 141 Y HA 0.454 5.004 4.550 -0.000 0.000 0.347 141 Y C 1.127 177.045 175.900 0.030 0.000 1.025 141 Y CA 1.048 59.173 58.100 0.043 0.000 1.295 141 Y CB -0.168 38.320 38.460 0.046 0.000 1.147 141 Y HN 0.681 nan 8.280 nan 0.000 0.515 142 G N 4.765 113.416 108.800 -0.248 0.000 2.564 142 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.273 142 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.273 142 G C 0.618 175.506 174.900 -0.021 0.000 1.242 142 G CA 0.372 45.381 45.100 -0.152 0.000 0.951 142 G HN 0.919 nan 8.290 nan 0.000 0.564 143 N N 0.969 119.671 118.700 0.003 0.000 2.461 143 N HA 0.020 4.760 4.740 -0.000 0.000 0.188 143 N C 1.171 176.690 175.510 0.014 0.000 1.134 143 N CA 1.355 54.408 53.050 0.006 0.000 0.878 143 N CB -0.123 38.364 38.487 -0.000 0.000 0.972 143 N HN 1.025 nan 8.380 nan 0.000 0.456 144 Q N -1.078 118.751 119.800 0.048 0.000 2.461 144 Q HA -0.273 4.067 4.340 -0.000 0.000 0.264 144 Q C -0.946 175.027 176.000 -0.045 0.000 1.085 144 Q CA 0.875 56.698 55.803 0.034 0.000 1.006 144 Q CB -2.390 26.363 28.738 0.025 0.000 1.437 144 Q HN 0.696 nan 8.270 nan 0.000 0.514 145 N N 0.847 119.517 118.700 -0.050 0.000 2.462 145 N HA 0.369 5.109 4.740 -0.000 0.000 0.242 145 N C 0.651 176.048 175.510 -0.188 0.000 1.010 145 N CA -0.240 52.756 53.050 -0.090 0.000 0.939 145 N CB 0.503 38.966 38.487 -0.039 0.000 1.127 145 N HN 0.355 nan 8.380 nan 0.000 0.509 146 I N 0.339 120.707 120.570 -0.336 0.000 3.884 146 I HA 0.327 4.496 4.170 -0.000 0.000 0.330 146 I C -0.244 175.698 176.117 -0.291 0.000 1.451 146 I CA -0.581 60.308 61.300 -0.685 0.000 1.165 146 I CB 0.188 37.511 38.000 -1.129 0.000 1.097 146 I HN 0.170 nan 8.210 nan 0.000 0.404 147 S N 1.684 117.316 115.700 -0.112 0.000 2.579 147 S HA 0.525 4.995 4.470 -0.000 0.000 0.275 147 S C 1.218 175.853 174.600 0.059 0.000 1.345 147 S CA 0.457 58.645 58.200 -0.020 0.000 1.031 147 S CB 1.199 64.390 63.200 -0.015 0.000 0.892 147 S HN 0.813 nan 8.310 nan 0.000 0.529 148 G N 0.307 109.146 108.800 0.066 0.000 2.296 148 G HA2 0.313 4.273 3.960 -0.000 0.000 0.188 148 G HA3 0.313 4.273 3.960 -0.000 0.000 0.188 148 G C 0.375 175.326 174.900 0.086 0.000 1.000 148 G CA -0.198 44.950 45.100 0.079 0.000 0.672 148 G HN 1.777 nan 8.290 nan 0.000 0.483 149 G N -1.111 107.758 108.800 0.115 0.000 2.841 149 G HA2 0.279 4.239 3.960 -0.000 0.000 0.684 149 G HA3 0.279 4.239 3.960 -0.000 0.000 0.684 149 G C 0.350 175.377 174.900 0.211 0.000 1.273 149 G CA -0.032 45.135 45.100 0.112 0.000 0.811 149 G HN 1.309 nan 8.290 nan 0.000 0.631 150 I N 0.640 121.324 120.570 0.190 0.000 2.700 150 I HA 0.001 4.171 4.170 -0.000 0.000 0.261 150 I C 1.881 178.095 176.117 0.162 0.000 1.219 150 I CA 2.293 63.766 61.300 0.288 0.000 1.463 150 I CB 0.066 38.173 38.000 0.179 0.000 1.092 150 I HN 0.605 nan 8.210 nan 0.000 0.452 151 D N -0.628 119.787 120.400 0.026 0.000 2.440 151 D HA 0.026 4.666 4.640 -0.000 0.000 0.216 151 D C 0.978 177.175 176.300 -0.172 0.000 1.150 151 D CA 0.081 54.031 54.000 -0.083 0.000 0.832 151 D CB -0.298 40.488 40.800 -0.023 0.000 0.992 151 D HN 0.568 nan 8.370 nan 0.000 0.502 152 K N -0.357 119.918 120.400 -0.208 0.000 2.614 152 K HA 0.100 4.420 4.320 -0.000 0.000 0.198 152 K C 0.809 177.281 176.600 -0.212 0.000 1.338 152 K CA -0.404 55.760 56.287 -0.205 0.000 1.066 152 K CB -0.937 31.520 32.500 -0.073 0.000 1.119 152 K HN 0.036 nan 8.250 nan 0.000 0.609 153 F N 1.266 121.148 119.950 -0.112 0.000 2.161 153 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 153 F C 2.051 177.748 175.800 -0.171 0.000 1.089 153 F CA 1.059 58.978 58.000 -0.136 0.000 1.282 153 F CB -0.670 38.235 39.000 -0.159 0.000 1.010 153 F HN 0.034 nan 8.300 nan 0.000 0.485 154 A N 0.019 122.494 122.820 -0.575 0.000 2.067 154 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 154 A C 1.995 179.502 177.584 -0.129 0.000 1.156 154 A CA 1.315 53.139 52.037 -0.356 0.000 0.683 154 A CB -0.654 17.920 19.000 -0.711 0.000 0.808 154 A HN 0.489 nan 8.150 nan 0.000 0.455 155 L N -0.716 120.420 121.223 -0.144 0.000 2.467 155 L HA 0.248 4.588 4.340 -0.000 0.000 0.213 155 L C 1.421 178.277 176.870 -0.022 0.000 1.053 155 L CA 1.846 56.654 54.840 -0.054 0.000 0.847 155 L CB 0.117 42.137 42.059 -0.065 0.000 1.075 155 L HN 0.544 nan 8.230 nan 0.000 0.479 156 E N -2.170 118.014 120.200 -0.027 0.000 2.789 156 E HA 0.311 4.661 4.350 -0.000 0.000 0.217 156 E C 0.707 177.319 176.600 0.021 0.000 0.970 156 E CA 0.282 56.683 56.400 0.001 0.000 1.201 156 E CB 0.001 29.697 29.700 -0.006 0.000 1.069 156 E HN 0.244 nan 8.360 nan 0.000 0.499 157 G N 0.838 109.660 108.800 0.036 0.000 2.882 157 G HA2 0.099 4.059 3.960 -0.000 0.000 0.164 157 G HA3 0.099 4.059 3.960 -0.000 0.000 0.164 157 G C 0.611 175.554 174.900 0.073 0.000 1.429 157 G CA -0.116 45.027 45.100 0.071 0.000 1.059 157 G HN 0.008 nan 8.290 nan 0.000 0.581 158 Q N -0.915 118.934 119.800 0.082 0.000 2.247 158 Q HA 0.234 4.574 4.340 -0.000 0.000 0.211 158 Q C 0.236 176.271 176.000 0.059 0.000 0.861 158 Q CA -0.482 55.353 55.803 0.052 0.000 0.949 158 Q CB 0.536 29.288 28.738 0.024 0.000 1.115 158 Q HN 0.255 nan 8.270 nan 0.000 0.507 159 L N 2.391 123.673 121.223 0.098 0.000 2.410 159 L HA 0.167 4.507 4.340 -0.000 0.000 0.273 159 L C -0.496 176.448 176.870 0.123 0.000 1.152 159 L CA 0.585 55.490 54.840 0.110 0.000 0.855 159 L CB 0.351 42.515 42.059 0.175 0.000 1.129 159 L HN -0.108 nan 8.230 nan 0.000 0.463 160 R N 6.178 126.739 120.500 0.101 0.000 2.673 160 R HA 0.606 4.946 4.340 -0.000 0.000 0.281 160 R C -1.403 174.934 176.300 0.063 0.000 0.991 160 R CA -0.705 55.458 56.100 0.105 0.000 0.896 160 R CB 1.976 32.301 30.300 0.042 0.000 1.201 160 R HN 0.781 nan 8.270 nan 0.000 0.457 161 I N 0.570 121.204 120.570 0.107 0.000 2.722 161 I HA 0.315 4.485 4.170 -0.000 0.000 0.295 161 I C -0.154 176.096 176.117 0.220 0.000 1.161 161 I CA -0.360 60.936 61.300 -0.008 0.000 1.032 161 I CB 2.284 40.079 38.000 -0.341 0.000 1.244 161 I HN 0.809 nan 8.210 nan 0.000 0.421 162 S N 5.225 121.014 115.700 0.149 0.000 2.669 162 S HA 0.575 5.045 4.470 -0.000 0.000 0.270 162 S C 1.102 175.924 174.600 0.371 0.000 1.225 162 S CA 0.031 58.394 58.200 0.271 0.000 0.991 162 S CB 1.730 65.005 63.200 0.124 0.000 0.987 162 S HN 0.846 nan 8.310 nan 0.000 0.552 163 A N 1.074 124.157 122.820 0.439 0.000 1.933 163 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 163 A C 2.113 179.830 177.584 0.222 0.000 1.175 163 A CA 1.621 53.908 52.037 0.417 0.000 0.628 163 A CB -1.327 17.874 19.000 0.335 0.000 0.814 163 A HN 0.787 nan 8.150 nan 0.000 0.444 164 V N 0.466 120.470 119.914 0.150 0.000 2.295 164 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 164 V C 2.331 178.456 176.094 0.052 0.000 1.049 164 V CA 2.296 64.648 62.300 0.087 0.000 1.024 164 V CB -1.056 30.805 31.823 0.063 0.000 0.648 164 V HN 0.775 nan 8.190 nan 0.000 0.447 165 N N -0.788 117.933 118.700 0.036 0.000 2.166 165 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 165 N C 1.999 177.497 175.510 -0.020 0.000 1.019 165 N CA 0.914 53.954 53.050 -0.016 0.000 0.856 165 N CB 0.029 38.472 38.487 -0.074 0.000 0.993 165 N HN 0.485 nan 8.380 nan 0.000 0.426 166 Q N 0.307 120.100 119.800 -0.012 0.000 2.030 166 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 166 Q C 2.433 178.474 176.000 0.069 0.000 0.986 166 Q CA 1.880 57.686 55.803 0.005 0.000 0.843 166 Q CB -0.560 28.164 28.738 -0.024 0.000 0.904 166 Q HN 0.510 nan 8.270 nan 0.000 0.420 167 V N -1.348 118.594 119.914 0.047 0.000 2.490 167 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 167 V C 1.821 177.818 176.094 -0.162 0.000 1.061 167 V CA 1.858 64.152 62.300 -0.010 0.000 1.064 167 V CB -0.716 31.142 31.823 0.059 0.000 0.670 167 V HN 0.217 nan 8.190 nan 0.000 0.461 168 E N 0.125 120.268 120.200 -0.095 0.000 2.047 168 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 168 E C 1.919 178.424 176.600 -0.157 0.000 0.987 168 E CA 1.571 57.887 56.400 -0.140 0.000 0.799 168 E CB -0.331 29.337 29.700 -0.053 0.000 0.752 168 E HN 0.697 nan 8.360 nan 0.000 0.449 169 F N 1.642 121.483 119.950 -0.182 0.000 2.069 169 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 169 F C 1.904 177.555 175.800 -0.248 0.000 1.113 169 F CA 1.410 59.314 58.000 -0.161 0.000 1.214 169 F CB -0.224 38.739 39.000 -0.062 0.000 0.978 169 F HN -0.091 nan 8.300 nan 0.000 0.474 170 L N 0.150 121.177 121.223 -0.327 0.000 2.083 170 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 170 L C 2.536 178.928 176.870 -0.796 0.000 1.083 170 L CA 1.875 56.430 54.840 -0.474 0.000 0.752 170 L CB -0.885 41.130 42.059 -0.072 0.000 0.899 170 L HN 0.314 nan 8.230 nan 0.000 0.433 171 E N 0.059 119.668 120.200 -0.986 0.000 2.072 171 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 171 E C 2.221 178.421 176.600 -0.667 0.000 0.985 171 E CA 1.429 57.047 56.400 -1.303 0.000 0.801 171 E CB 0.112 28.998 29.700 -1.357 0.000 0.750 171 E HN 0.345 nan 8.360 nan 0.000 0.452 172 S N 0.901 116.272 115.700 -0.549 0.000 2.374 172 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 172 S C 1.851 176.159 174.600 -0.487 0.000 1.037 172 S CA 1.268 59.211 58.200 -0.429 0.000 1.024 172 S CB -0.406 62.573 63.200 -0.369 0.000 0.861 172 S HN 0.321 nan 8.310 nan 0.000 0.456 173 L N 0.857 121.680 121.223 -0.666 0.000 2.017 173 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 173 L C 2.055 178.614 176.870 -0.518 0.000 1.073 173 L CA 1.848 56.315 54.840 -0.623 0.000 0.745 173 L CB -1.103 40.519 42.059 -0.729 0.000 0.894 173 L HN 0.381 nan 8.230 nan 0.000 0.432 174 Y N 0.154 119.980 120.300 -0.790 0.000 2.151 174 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 174 Y C 1.929 177.606 175.900 -0.371 0.000 1.166 174 Y CA 2.019 59.696 58.100 -0.705 0.000 1.163 174 Y CB -0.394 37.601 38.460 -0.776 0.000 0.974 174 Y HN 0.236 nan 8.280 nan 0.000 0.511 175 L N 1.147 122.122 121.223 -0.412 0.000 2.627 175 L HA -0.038 4.302 4.340 -0.000 0.000 0.233 175 L C 0.212 176.897 176.870 -0.307 0.000 1.144 175 L CA 0.460 55.076 54.840 -0.373 0.000 0.892 175 L CB -0.662 41.279 42.059 -0.196 0.000 1.039 175 L HN 0.291 nan 8.230 nan 0.000 0.442 176 N N 0.704 119.215 118.700 -0.316 0.000 2.721 176 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 176 N C 0.654 176.055 175.510 -0.182 0.000 1.072 176 N CA 0.943 53.855 53.050 -0.231 0.000 0.710 176 N CB -0.992 37.386 38.487 -0.183 0.000 0.993 176 N HN 0.489 nan 8.380 nan 0.000 0.547 177 K N -0.158 120.118 120.400 -0.206 0.000 2.358 177 K HA 0.249 4.569 4.320 -0.000 0.000 0.197 177 K C 0.840 177.366 176.600 -0.123 0.000 1.025 177 K CA -0.050 56.148 56.287 -0.147 0.000 1.104 177 K CB 0.474 32.887 32.500 -0.146 0.000 0.855 177 K HN 0.208 nan 8.250 nan 0.000 0.531 178 L N 0.855 121.969 121.223 -0.181 0.000 2.467 178 L HA 0.022 4.362 4.340 -0.000 0.000 0.270 178 L C 0.895 177.800 176.870 0.058 0.000 1.205 178 L CA -0.106 54.649 54.840 -0.141 0.000 0.828 178 L CB 0.834 42.628 42.059 -0.441 0.000 1.101 178 L HN -0.046 nan 8.230 nan 0.000 0.479 179 S N 1.645 117.512 115.700 0.279 0.000 4.051 179 S HA 0.473 4.943 4.470 -0.000 0.000 0.215 179 S C -0.181 174.646 174.600 0.379 0.000 1.289 179 S CA -0.176 58.199 58.200 0.292 0.000 0.907 179 S CB -0.921 62.440 63.200 0.268 0.000 1.603 179 S HN 0.619 nan 8.310 nan 0.000 0.453 180 A N 1.851 124.806 122.820 0.224 0.000 2.608 180 A HA 0.647 4.967 4.320 -0.000 0.000 0.292 180 A C -0.078 177.553 177.584 0.078 0.000 1.066 180 A CA -0.718 51.433 52.037 0.191 0.000 0.676 180 A CB 0.514 19.633 19.000 0.198 0.000 1.277 180 A HN 0.805 nan 8.150 nan 0.000 0.413 181 S N 0.691 116.426 115.700 0.059 0.000 2.568 181 S HA 0.175 4.645 4.470 -0.000 0.000 0.282 181 S C 1.036 175.632 174.600 -0.007 0.000 1.338 181 S CA 0.578 58.791 58.200 0.022 0.000 1.045 181 S CB 0.905 64.117 63.200 0.020 0.000 0.873 181 S HN 0.943 nan 8.310 nan 0.000 0.516 182 K N 1.462 121.848 120.400 -0.023 0.000 2.044 182 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 182 K C 2.171 178.749 176.600 -0.037 0.000 1.049 182 K CA 2.053 58.313 56.287 -0.045 0.000 0.927 182 K CB -0.357 32.115 32.500 -0.047 0.000 0.713 182 K HN 0.906 nan 8.250 nan 0.000 0.443 183 E N 0.212 120.399 120.200 -0.022 0.000 2.058 183 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 183 E C 1.612 178.203 176.600 -0.016 0.000 0.997 183 E CA 1.629 58.018 56.400 -0.017 0.000 0.801 183 E CB -0.054 29.639 29.700 -0.011 0.000 0.746 183 E HN 0.338 nan 8.360 nan 0.000 0.450 184 N N 0.431 119.124 118.700 -0.011 0.000 2.223 184 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 184 N C 1.805 177.307 175.510 -0.013 0.000 1.016 184 N CA 1.233 54.279 53.050 -0.006 0.000 0.863 184 N CB -0.200 38.289 38.487 0.003 0.000 0.983 184 N HN 0.382 nan 8.380 nan 0.000 0.429 185 Q N 0.288 120.067 119.800 -0.036 0.000 2.083 185 Q HA 0.070 4.410 4.340 -0.000 0.000 0.198 185 Q C 2.197 178.177 176.000 -0.034 0.000 0.969 185 Q CA 0.610 56.374 55.803 -0.065 0.000 0.838 185 Q CB -0.069 28.594 28.738 -0.125 0.000 0.900 185 Q HN 0.312 nan 8.270 nan 0.000 0.436 186 L N 0.464 121.670 121.223 -0.028 0.000 2.013 186 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 186 L C 2.322 179.210 176.870 0.031 0.000 1.073 186 L CA 1.209 56.050 54.840 0.001 0.000 0.753 186 L CB -0.440 41.614 42.059 -0.008 0.000 0.890 186 L HN 0.271 nan 8.230 nan 0.000 0.432 187 I N -1.046 119.534 120.570 0.015 0.000 2.226 187 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 187 I C 2.325 178.476 176.117 0.056 0.000 1.100 187 I CA 1.068 62.380 61.300 0.020 0.000 1.374 187 I CB -0.187 37.810 38.000 -0.005 0.000 1.057 187 I HN 0.039 nan 8.210 nan 0.000 0.413 188 V N 0.448 120.399 119.914 0.060 0.000 2.407 188 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 188 V C 2.364 178.539 176.094 0.136 0.000 1.041 188 V CA 1.487 63.841 62.300 0.089 0.000 1.040 188 V CB -0.645 31.218 31.823 0.066 0.000 0.671 188 V HN 0.341 nan 8.190 nan 0.000 0.455 189 K N 0.124 120.615 120.400 0.152 0.000 2.020 189 K HA -0.276 4.044 4.320 -0.000 0.000 0.212 189 K C 2.251 179.030 176.600 0.298 0.000 1.050 189 K CA 2.080 58.516 56.287 0.248 0.000 0.929 189 K CB -0.244 32.385 32.500 0.215 0.000 0.714 189 K HN 0.478 nan 8.250 nan 0.000 0.443 190 E N 0.175 120.504 120.200 0.214 0.000 2.153 190 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 190 E C 1.796 178.472 176.600 0.127 0.000 0.988 190 E CA 0.805 57.312 56.400 0.178 0.000 0.811 190 E CB 0.014 29.785 29.700 0.118 0.000 0.746 190 E HN 0.342 nan 8.360 nan 0.000 0.466 191 A N 0.373 123.267 122.820 0.122 0.000 2.067 191 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 191 A C 1.914 179.558 177.584 0.100 0.000 1.158 191 A CA 0.661 52.763 52.037 0.107 0.000 0.661 191 A CB -0.172 18.899 19.000 0.117 0.000 0.801 191 A HN 0.237 nan 8.150 nan 0.000 0.452 192 L N -0.116 121.179 121.223 0.121 0.000 2.592 192 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 192 L C 0.030 176.899 176.870 -0.001 0.000 1.127 192 L CA -0.335 54.554 54.840 0.081 0.000 0.884 192 L CB 0.293 42.402 42.059 0.083 0.000 1.065 192 L HN 0.042 nan 8.230 nan 0.000 0.457 193 V N 1.016 120.900 119.914 -0.050 0.000 2.493 193 V HA -0.074 4.046 4.120 -0.000 0.000 0.292 193 V C 1.488 177.516 176.094 -0.109 0.000 1.016 193 V CA 1.187 63.333 62.300 -0.258 0.000 1.097 193 V CB 0.776 32.455 31.823 -0.241 0.000 0.947 193 V HN 0.478 nan 8.190 nan 0.000 0.479 194 T N 0.706 115.204 114.554 -0.092 0.000 2.959 194 T HA 0.269 4.619 4.350 -0.000 0.000 0.254 194 T C 0.325 175.039 174.700 0.024 0.000 1.003 194 T CA -0.050 62.062 62.100 0.019 0.000 0.950 194 T CB 0.502 69.448 68.868 0.130 0.000 1.090 194 T HN 0.616 nan 8.240 nan 0.000 0.503 195 E N 0.178 120.375 120.200 -0.004 0.000 2.321 195 E HA 0.606 4.955 4.350 -0.000 0.000 0.281 195 E C -1.988 174.580 176.600 -0.053 0.000 0.910 195 E CA -0.858 55.546 56.400 0.008 0.000 0.770 195 E CB 2.107 31.871 29.700 0.105 0.000 1.225 195 E HN 0.340 nan 8.360 nan 0.000 0.417 196 A N 2.811 125.573 122.820 -0.096 0.000 2.319 196 A HA 0.838 5.158 4.320 -0.000 0.000 0.310 196 A C -0.877 176.569 177.584 -0.229 0.000 1.152 196 A CA -0.094 51.856 52.037 -0.144 0.000 0.783 196 A CB 1.350 20.289 19.000 -0.100 0.000 1.184 196 A HN 0.571 nan 8.150 nan 0.000 0.474 197 A N 3.176 125.756 122.820 -0.400 0.000 2.350 197 A HA 0.877 5.196 4.320 -0.000 0.000 0.318 197 A C -2.084 175.329 177.584 -0.287 0.000 1.132 197 A CA -1.739 50.025 52.037 -0.455 0.000 0.811 197 A CB 0.628 19.070 19.000 -0.929 0.000 1.313 197 A HN 0.468 nan 8.150 nan 0.000 0.454 198 P HA -0.060 nan 4.420 nan 0.000 0.223 198 P C 0.428 177.687 177.300 -0.069 0.000 1.151 198 P CA 1.375 64.415 63.100 -0.099 0.000 0.787 198 P CB 0.290 31.951 31.700 -0.065 0.000 0.788 199 E N -1.117 119.029 120.200 -0.092 0.000 2.127 199 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 199 E C 0.402 177.065 176.600 0.105 0.000 0.964 199 E CA 0.603 57.019 56.400 0.026 0.000 0.832 199 E CB -0.627 29.135 29.700 0.104 0.000 0.790 199 E HN 0.425 nan 8.360 nan 0.000 0.465 200 Y N -0.790 119.527 120.300 0.028 0.000 2.499 200 Y HA 0.692 5.242 4.550 -0.000 0.000 0.347 200 Y C -1.056 174.855 175.900 0.018 0.000 0.987 200 Y CA -2.109 56.013 58.100 0.037 0.000 1.044 200 Y CB 0.994 39.476 38.460 0.036 0.000 1.245 200 Y HN -0.133 nan 8.280 nan 0.000 0.461 201 L N 3.789 125.137 121.223 0.208 0.000 2.313 201 L HA 0.707 5.047 4.340 -0.000 0.000 0.283 201 L C -1.221 175.706 176.870 0.094 0.000 1.013 201 L CA -0.853 54.036 54.840 0.081 0.000 0.816 201 L CB 1.701 43.795 42.059 0.059 0.000 1.236 201 L HN 0.707 nan 8.230 nan 0.000 0.419 202 V N 4.798 124.717 119.914 0.010 0.000 2.398 202 V HA 0.450 4.570 4.120 -0.000 0.000 0.286 202 V C -0.389 175.511 176.094 -0.325 0.000 1.026 202 V CA -0.675 61.604 62.300 -0.036 0.000 0.868 202 V CB 1.297 33.204 31.823 0.139 0.000 0.982 202 V HN 0.621 nan 8.190 nan 0.000 0.443 203 H N 3.334 122.108 119.070 -0.494 0.000 2.511 203 H HA 0.680 5.236 4.556 -0.000 0.000 0.328 203 H C -0.158 174.831 175.328 -0.565 0.000 1.044 203 H CA -0.214 55.417 56.048 -0.694 0.000 1.212 203 H CB 2.115 30.906 29.762 -1.619 0.000 1.428 203 H HN 0.772 nan 8.280 nan 0.000 0.483 204 S N 2.828 118.435 115.700 -0.155 0.000 2.596 204 S HA 0.605 5.075 4.470 -0.000 0.000 0.270 204 S C -1.108 173.535 174.600 0.072 0.000 1.155 204 S CA -1.081 57.061 58.200 -0.097 0.000 0.827 204 S CB 3.350 66.551 63.200 0.002 0.000 1.130 204 S HN 0.496 nan 8.310 nan 0.000 0.467 205 K N 1.166 121.626 120.400 0.100 0.000 2.535 205 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 205 K C -0.424 176.391 176.600 0.359 0.000 0.942 205 K CA -0.104 56.299 56.287 0.193 0.000 0.798 205 K CB 1.885 34.437 32.500 0.086 0.000 1.267 205 K HN 0.999 nan 8.250 nan 0.000 0.434 206 T N -0.147 114.651 114.554 0.407 0.000 2.849 206 T HA 0.807 5.157 4.350 -0.000 0.000 0.284 206 T C 0.383 175.291 174.700 0.347 0.000 1.004 206 T CA -0.476 61.889 62.100 0.442 0.000 1.021 206 T CB 1.453 70.509 68.868 0.313 0.000 1.013 206 T HN 0.605 nan 8.240 nan 0.000 0.527 207 G N -0.058 109.009 108.800 0.445 0.000 2.733 207 G HA2 0.584 4.544 3.960 -0.000 0.000 0.297 207 G HA3 0.584 4.544 3.960 -0.000 0.000 0.297 207 G C -2.102 173.132 174.900 0.557 0.000 1.422 207 G CA -0.803 44.569 45.100 0.453 0.000 0.942 207 G HN 0.764 nan 8.290 nan 0.000 0.510 208 F N 1.941 122.055 119.950 0.273 0.000 2.839 208 F HA 0.441 4.968 4.527 -0.000 0.000 0.344 208 F C 0.779 176.684 175.800 0.175 0.000 1.242 208 F CA -0.974 57.148 58.000 0.203 0.000 1.091 208 F CB 1.748 40.838 39.000 0.150 0.000 1.374 208 F HN 0.532 nan 8.300 nan 0.000 0.553 209 S N 3.068 118.678 115.700 -0.149 0.000 2.528 209 S HA 0.620 5.090 4.470 -0.000 0.000 0.219 209 S C 0.831 175.137 174.600 -0.489 0.000 0.985 209 S CA 0.378 58.456 58.200 -0.204 0.000 0.914 209 S CB -0.359 62.838 63.200 -0.005 0.000 0.776 209 S HN 1.974 nan 8.310 nan 0.000 0.526 210 G N 0.316 108.415 108.800 -1.168 0.000 2.371 210 G HA2 0.007 3.967 3.960 -0.000 0.000 0.663 210 G HA3 0.007 3.967 3.960 -0.000 0.000 0.663 210 G C 0.157 174.832 174.900 -0.374 0.000 1.311 210 G CA -0.221 44.332 45.100 -0.912 0.000 0.985 210 G HN 1.039 nan 8.290 nan 0.000 0.566 211 V N -1.140 118.756 119.914 -0.031 0.000 3.506 211 V HA 0.537 4.657 4.120 -0.000 0.000 0.263 211 V C 2.268 178.400 176.094 0.063 0.000 1.203 211 V CA 1.763 64.145 62.300 0.138 0.000 1.133 211 V CB -0.680 31.244 31.823 0.168 0.000 0.802 211 V HN 2.936 nan 8.190 nan 0.000 0.459 212 G N 1.790 110.597 108.800 0.011 0.000 2.622 212 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.307 212 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.307 212 G C 0.354 175.270 174.900 0.027 0.000 1.226 212 G CA 1.876 46.985 45.100 0.016 0.000 0.997 212 G HN 1.517 nan 8.290 nan 0.000 0.551 213 T N -2.403 112.170 114.554 0.031 0.000 2.773 213 T HA 0.685 5.035 4.350 -0.000 0.000 0.278 213 T C 1.258 175.978 174.700 0.033 0.000 1.011 213 T CA 0.683 62.801 62.100 0.030 0.000 1.014 213 T CB 1.870 70.752 68.868 0.024 0.000 1.293 213 T HN 1.076 nan 8.240 nan 0.000 0.554 214 E N 1.132 121.349 120.200 0.028 0.000 2.047 214 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 214 E C 1.974 178.589 176.600 0.026 0.000 0.987 214 E CA 2.177 58.593 56.400 0.027 0.000 0.799 214 E CB -0.854 28.859 29.700 0.022 0.000 0.752 214 E HN 0.673 nan 8.360 nan 0.000 0.449 215 S N -0.229 115.485 115.700 0.024 0.000 2.501 215 S HA 0.063 4.532 4.470 -0.000 0.000 0.220 215 S C 0.263 174.879 174.600 0.028 0.000 0.997 215 S CA -0.013 58.201 58.200 0.024 0.000 0.919 215 S CB -0.219 62.993 63.200 0.020 0.000 0.778 215 S HN 0.178 nan 8.310 nan 0.000 0.523 216 N N 2.871 121.590 118.700 0.031 0.000 2.804 216 N HA 0.426 5.166 4.740 -0.000 0.000 0.251 216 N C -3.063 172.472 175.510 0.042 0.000 1.250 216 N CA -1.335 51.737 53.050 0.037 0.000 0.820 216 N CB 1.941 40.448 38.487 0.034 0.000 1.156 216 N HN 0.311 nan 8.380 nan 0.000 0.512 217 P HA 0.171 nan 4.420 nan 0.000 0.274 217 P C 0.568 177.898 177.300 0.051 0.000 1.246 217 P CA -0.148 62.981 63.100 0.048 0.000 0.795 217 P CB 0.801 32.526 31.700 0.042 0.000 1.006 218 G N -0.271 108.563 108.800 0.057 0.000 2.611 218 G HA2 0.400 4.359 3.960 -0.000 0.000 0.273 218 G HA3 0.400 4.359 3.960 -0.000 0.000 0.273 218 G C -0.827 174.099 174.900 0.043 0.000 1.305 218 G CA -0.377 44.751 45.100 0.047 0.000 1.010 218 G HN 0.483 nan 8.290 nan 0.000 0.509 219 V N -0.867 119.070 119.914 0.038 0.000 2.769 219 V HA 0.801 4.921 4.120 -0.000 0.000 0.312 219 V C -0.260 175.891 176.094 0.094 0.000 1.061 219 V CA -0.223 62.028 62.300 -0.083 0.000 0.931 219 V CB 1.718 33.401 31.823 -0.234 0.000 1.010 219 V HN 1.309 nan 8.190 nan 0.000 0.433 220 A N 5.090 127.921 122.820 0.018 0.000 2.386 220 A HA 0.888 5.208 4.320 -0.000 0.000 0.311 220 A C -1.716 175.964 177.584 0.160 0.000 1.068 220 A CA -0.566 51.611 52.037 0.233 0.000 0.743 220 A CB 1.141 20.282 19.000 0.234 0.000 1.258 220 A HN 0.869 nan 8.150 nan 0.000 0.429 221 W N -0.027 121.470 121.300 0.328 0.000 2.820 221 W HA 0.697 5.357 4.660 -0.000 0.000 0.350 221 W C -0.945 175.900 176.519 0.543 0.000 1.116 221 W CA 0.013 57.599 57.345 0.402 0.000 1.146 221 W CB 1.761 31.409 29.460 0.314 0.000 1.433 221 W HN 0.716 nan 8.180 nan 0.000 0.561 222 W N 3.523 125.252 121.300 0.716 0.000 3.036 222 W HA 0.566 5.226 4.660 -0.000 0.000 0.337 222 W C -1.679 175.231 176.519 0.652 0.000 1.055 222 W CA -1.464 56.207 57.345 0.544 0.000 1.248 222 W CB 0.789 30.473 29.460 0.373 0.000 1.335 222 W HN 0.329 nan 8.180 nan 0.000 0.446 223 V N 4.218 124.230 119.914 0.163 0.000 3.040 223 V HA 1.097 5.217 4.120 -0.000 0.000 0.312 223 V C -0.111 175.570 176.094 -0.688 0.000 1.115 223 V CA -0.146 62.065 62.300 -0.147 0.000 0.998 223 V CB 1.299 33.130 31.823 0.014 0.000 1.042 223 V HN 1.323 nan 8.190 nan 0.000 0.433 224 G N 1.393 109.471 108.800 -1.203 0.000 2.367 224 G HA2 0.509 4.469 3.960 -0.000 0.000 0.272 224 G HA3 0.509 4.469 3.960 -0.000 0.000 0.272 224 G C -1.844 172.600 174.900 -0.760 0.000 1.271 224 G CA -0.025 44.498 45.100 -0.962 0.000 0.893 224 G HN 2.288 nan 8.290 nan 0.000 0.485 225 W N -1.040 120.027 121.300 -0.389 0.000 3.137 225 W HA 0.750 5.410 4.660 -0.000 0.000 0.324 225 W C -1.571 175.033 176.519 0.142 0.000 1.253 225 W CA -1.381 55.905 57.345 -0.098 0.000 1.183 225 W CB 1.289 30.661 29.460 -0.147 0.000 1.424 225 W HN 0.596 nan 8.180 nan 0.000 0.566 226 V N 2.243 122.326 119.914 0.282 0.000 2.487 226 V HA 0.363 4.482 4.120 -0.000 0.000 0.298 226 V C -0.618 175.609 176.094 0.221 0.000 1.028 226 V CA -1.025 61.405 62.300 0.217 0.000 0.860 226 V CB 1.437 33.357 31.823 0.161 0.000 0.991 226 V HN 0.604 nan 8.190 nan 0.000 0.427 227 E N 4.186 124.527 120.200 0.235 0.000 2.081 227 E HA 0.454 4.804 4.350 -0.000 0.000 0.276 227 E C -0.670 176.062 176.600 0.220 0.000 0.950 227 E CA -0.634 55.882 56.400 0.193 0.000 0.776 227 E CB 1.740 31.595 29.700 0.259 0.000 1.094 227 E HN 0.309 nan 8.360 nan 0.000 0.402 228 K N 4.125 124.648 120.400 0.205 0.000 2.413 228 K HA 0.132 4.452 4.320 -0.000 0.000 0.257 228 K C 0.031 176.728 176.600 0.162 0.000 0.946 228 K CA -0.225 56.197 56.287 0.225 0.000 0.823 228 K CB 0.923 33.587 32.500 0.273 0.000 1.109 228 K HN 0.571 nan 8.250 nan 0.000 0.427 229 E N -0.054 120.228 120.200 0.137 0.000 3.374 229 E HA -0.305 4.045 4.350 -0.000 0.000 0.375 229 E C 0.598 177.248 176.600 0.084 0.000 1.535 229 E CA 2.426 58.886 56.400 0.099 0.000 1.664 229 E CB -1.124 28.630 29.700 0.090 0.000 1.707 229 E HN 0.780 nan 8.360 nan 0.000 0.469 230 T N -0.890 113.701 114.554 0.061 0.000 3.145 230 T HA 0.326 4.676 4.350 -0.000 0.000 0.255 230 T C 0.339 175.041 174.700 0.004 0.000 1.039 230 T CA 0.581 62.708 62.100 0.045 0.000 0.928 230 T CB 0.378 69.270 68.868 0.040 0.000 1.029 230 T HN 0.217 nan 8.240 nan 0.000 0.554 231 E N 0.908 121.094 120.200 -0.024 0.000 2.227 231 E HA 0.604 4.954 4.350 -0.000 0.000 0.268 231 E C -1.243 175.199 176.600 -0.264 0.000 0.990 231 E CA -0.855 55.442 56.400 -0.173 0.000 0.856 231 E CB 1.817 31.388 29.700 -0.215 0.000 1.159 231 E HN 0.137 nan 8.360 nan 0.000 0.401 232 V N 3.327 122.926 119.914 -0.526 0.000 2.709 232 V HA 0.406 4.526 4.120 -0.000 0.000 0.308 232 V C -1.292 174.230 176.094 -0.953 0.000 1.062 232 V CA -0.810 61.093 62.300 -0.661 0.000 0.901 232 V CB 1.315 32.568 31.823 -0.951 0.000 1.003 232 V HN 0.602 nan 8.190 nan 0.000 0.425 233 Y N 3.455 123.482 120.300 -0.455 0.000 2.328 233 Y HA 0.666 5.216 4.550 -0.000 0.000 0.333 233 Y C -0.388 175.340 175.900 -0.286 0.000 0.958 233 Y CA -0.689 57.237 58.100 -0.290 0.000 1.167 233 Y CB 1.385 39.818 38.460 -0.046 0.000 1.151 233 Y HN 0.515 nan 8.280 nan 0.000 0.470 234 F N 4.902 124.964 119.950 0.186 0.000 2.394 234 F HA 0.527 5.053 4.527 -0.000 0.000 0.340 234 F C -0.193 175.703 175.800 0.160 0.000 1.105 234 F CA -1.232 56.835 58.000 0.111 0.000 1.124 234 F CB 0.513 39.493 39.000 -0.035 0.000 1.145 234 F HN 0.312 nan 8.300 nan 0.000 0.505 235 F N 0.476 120.549 119.950 0.204 0.000 2.599 235 F HA 0.955 5.482 4.527 -0.000 0.000 0.311 235 F C -1.178 174.705 175.800 0.138 0.000 1.076 235 F CA -1.681 56.345 58.000 0.045 0.000 0.937 235 F CB 1.604 40.630 39.000 0.044 0.000 1.282 235 F HN 0.584 nan 8.300 nan 0.000 0.460 236 A N 2.691 125.723 122.820 0.354 0.000 2.437 236 A HA 0.698 5.018 4.320 -0.000 0.000 0.293 236 A C -2.342 175.667 177.584 0.709 0.000 1.038 236 A CA -0.458 51.868 52.037 0.483 0.000 0.708 236 A CB 0.909 20.136 19.000 0.377 0.000 1.251 236 A HN 0.946 nan 8.150 nan 0.000 0.409 237 F N 3.450 123.829 119.950 0.715 0.000 2.495 237 F HA 0.702 5.229 4.527 -0.000 0.000 0.327 237 F C -0.283 175.742 175.800 0.374 0.000 1.103 237 F CA -0.460 57.918 58.000 0.629 0.000 0.949 237 F CB 1.812 41.199 39.000 0.645 0.000 1.142 237 F HN 0.778 nan 8.300 nan 0.000 0.457 238 N N 5.234 123.559 118.700 -0.626 0.000 2.455 238 N HA 0.737 5.477 4.740 -0.000 0.000 0.278 238 N C -1.601 173.308 175.510 -1.001 0.000 1.291 238 N CA -0.912 51.615 53.050 -0.871 0.000 0.780 238 N CB 2.013 39.635 38.487 -1.442 0.000 1.520 238 N HN 0.742 nan 8.380 nan 0.000 0.486 239 M N -1.606 117.624 119.600 -0.618 0.000 2.465 239 M HA 0.547 5.027 4.480 -0.000 0.000 0.284 239 M C -2.001 174.142 176.300 -0.262 0.000 1.212 239 M CA -0.867 54.233 55.300 -0.333 0.000 0.910 239 M CB 2.050 34.651 32.600 0.002 0.000 1.725 239 M HN 0.195 nan 8.290 nan 0.000 0.477 240 D N 2.641 122.935 120.400 -0.177 0.000 2.414 240 D HA 0.513 5.153 4.640 -0.000 0.000 0.242 240 D C -0.964 175.336 176.300 -0.000 0.000 1.129 240 D CA 0.407 54.354 54.000 -0.088 0.000 0.885 240 D CB 1.595 42.371 40.800 -0.039 0.000 1.198 240 D HN 0.699 nan 8.370 nan 0.000 0.437 241 I N 1.209 121.808 120.570 0.049 0.000 2.571 241 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 241 I C -0.906 175.285 176.117 0.124 0.000 1.115 241 I CA -0.577 60.783 61.300 0.100 0.000 1.045 241 I CB 1.702 39.797 38.000 0.157 0.000 1.238 241 I HN 0.190 nan 8.210 nan 0.000 0.424 242 D N 4.865 125.320 120.400 0.091 0.000 2.513 242 D HA 0.199 4.839 4.640 -0.000 0.000 0.222 242 D C -0.435 175.915 176.300 0.084 0.000 1.210 242 D CA -0.042 54.010 54.000 0.087 0.000 0.825 242 D CB 0.254 41.087 40.800 0.056 0.000 1.037 242 D HN 0.324 nan 8.370 nan 0.000 0.506 243 N N 0.766 119.516 118.700 0.083 0.000 2.537 243 N HA 0.027 4.767 4.740 -0.000 0.000 0.281 243 N C -0.025 175.493 175.510 0.013 0.000 1.097 243 N CA -0.137 52.943 53.050 0.050 0.000 0.964 243 N CB 1.802 40.301 38.487 0.021 0.000 1.588 243 N HN -0.099 nan 8.380 nan 0.000 0.511 244 E N 0.481 120.687 120.200 0.011 0.000 2.265 244 E HA -0.137 4.212 4.350 -0.000 0.000 0.196 244 E C 1.429 177.945 176.600 -0.141 0.000 0.996 244 E CA 1.263 57.599 56.400 -0.106 0.000 0.832 244 E CB 0.257 29.929 29.700 -0.047 0.000 0.756 244 E HN 0.700 nan 8.360 nan 0.000 0.491 245 S N 0.762 116.413 115.700 -0.082 0.000 2.442 245 S HA -0.092 4.378 4.470 -0.000 0.000 0.236 245 S C 1.647 176.185 174.600 -0.102 0.000 1.007 245 S CA 0.706 58.855 58.200 -0.086 0.000 0.965 245 S CB 0.030 63.196 63.200 -0.057 0.000 0.773 245 S HN 0.035 nan 8.310 nan 0.000 0.504 246 K N 0.636 120.977 120.400 -0.099 0.000 2.459 246 K HA 0.285 4.605 4.320 -0.000 0.000 0.193 246 K C 1.651 178.171 176.600 -0.134 0.000 1.030 246 K CA 0.037 56.269 56.287 -0.092 0.000 1.026 246 K CB -0.631 31.841 32.500 -0.047 0.000 0.809 246 K HN 0.342 nan 8.250 nan 0.000 0.504 247 L N 2.050 123.151 121.223 -0.203 0.000 2.042 247 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 247 L C -1.107 175.632 176.870 -0.219 0.000 1.076 247 L CA 1.857 56.536 54.840 -0.268 0.000 0.749 247 L CB -1.232 40.575 42.059 -0.420 0.000 0.893 247 L HN 0.048 nan 8.230 nan 0.000 0.432 248 P HA -0.167 nan 4.420 nan 0.000 0.220 248 P C 1.903 179.037 177.300 -0.277 0.000 1.144 248 P CA 1.231 64.189 63.100 -0.237 0.000 0.800 248 P CB -0.083 31.494 31.700 -0.204 0.000 0.772 249 L N -0.383 120.702 121.223 -0.231 0.000 2.265 249 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 249 L C 2.631 179.264 176.870 -0.395 0.000 1.117 249 L CA 1.048 55.728 54.840 -0.267 0.000 0.782 249 L CB -0.776 41.188 42.059 -0.158 0.000 0.914 249 L HN 0.069 nan 8.230 nan 0.000 0.441 250 R N 0.462 120.786 120.500 -0.292 0.000 2.189 250 R HA -0.149 4.191 4.340 -0.000 0.000 0.223 250 R C 1.682 177.632 176.300 -0.583 0.000 1.092 250 R CA 1.192 57.107 56.100 -0.308 0.000 0.989 250 R CB -0.134 30.214 30.300 0.080 0.000 0.876 250 R HN 0.322 nan 8.270 nan 0.000 0.457 251 K N 0.649 120.640 120.400 -0.681 0.000 2.240 251 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 251 K C 2.282 178.424 176.600 -0.763 0.000 1.053 251 K CA 0.879 56.571 56.287 -0.992 0.000 0.973 251 K CB 0.300 32.104 32.500 -1.160 0.000 0.924 251 K HN 0.219 nan 8.250 nan 0.000 0.477 252 S N 1.421 116.769 115.700 -0.588 0.000 2.368 252 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 252 S C 2.069 176.356 174.600 -0.521 0.000 1.030 252 S CA 0.964 58.880 58.200 -0.474 0.000 0.999 252 S CB -0.553 62.434 63.200 -0.355 0.000 0.844 252 S HN 0.150 nan 8.310 nan 0.000 0.459 253 I N 2.748 122.933 120.570 -0.641 0.000 2.142 253 I HA -0.066 4.104 4.170 -0.000 0.000 0.240 253 I C -0.583 175.025 176.117 -0.848 0.000 1.078 253 I CA 1.157 62.020 61.300 -0.728 0.000 1.343 253 I CB -1.132 36.371 38.000 -0.829 0.000 1.046 253 I HN 0.293 nan 8.210 nan 0.000 0.405 254 P HA -0.082 nan 4.420 nan 0.000 0.219 254 P C 1.574 178.395 177.300 -0.797 0.000 1.150 254 P CA 1.460 63.817 63.100 -1.239 0.000 0.814 254 P CB -0.259 30.827 31.700 -1.023 0.000 0.787 255 T N 0.522 114.767 114.554 -0.514 0.000 2.684 255 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 255 T C 1.759 176.230 174.700 -0.381 0.000 1.036 255 T CA 1.434 63.312 62.100 -0.370 0.000 1.148 255 T CB -0.460 68.204 68.868 -0.340 0.000 0.863 255 T HN 0.263 nan 8.240 nan 0.000 0.436 256 K N 0.480 120.636 120.400 -0.406 0.000 2.057 256 K HA 0.011 4.330 4.320 -0.000 0.000 0.207 256 K C 2.262 178.653 176.600 -0.349 0.000 1.049 256 K CA 1.107 57.194 56.287 -0.333 0.000 0.931 256 K CB -0.357 31.959 32.500 -0.307 0.000 0.714 256 K HN 0.355 nan 8.250 nan 0.000 0.440 257 I N 0.973 121.240 120.570 -0.504 0.000 2.179 257 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 257 I C 2.469 178.332 176.117 -0.424 0.000 1.088 257 I CA 1.361 62.318 61.300 -0.571 0.000 1.357 257 I CB -0.201 37.218 38.000 -0.967 0.000 1.051 257 I HN 0.159 nan 8.210 nan 0.000 0.409 258 M N -0.167 119.180 119.600 -0.422 0.000 2.279 258 M HA -0.193 4.287 4.480 -0.000 0.000 0.264 258 M C 2.065 178.194 176.300 -0.285 0.000 1.062 258 M CA 1.631 56.737 55.300 -0.324 0.000 1.099 258 M CB -0.407 31.981 32.600 -0.352 0.000 1.394 258 M HN 0.217 nan 8.290 nan 0.000 0.426 259 E N 0.092 120.135 120.200 -0.262 0.000 2.072 259 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 259 E C 2.084 178.600 176.600 -0.140 0.000 0.985 259 E CA 1.667 57.949 56.400 -0.197 0.000 0.801 259 E CB -0.050 29.546 29.700 -0.174 0.000 0.750 259 E HN 0.515 nan 8.360 nan 0.000 0.452 260 S N 0.699 116.321 115.700 -0.129 0.000 2.481 260 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 260 S C 1.553 176.144 174.600 -0.015 0.000 0.996 260 S CA 0.534 58.700 58.200 -0.056 0.000 0.942 260 S CB 0.082 63.266 63.200 -0.027 0.000 0.768 260 S HN 0.098 nan 8.310 nan 0.000 0.520 261 E N 0.998 121.169 120.200 -0.049 0.000 2.478 261 E HA 0.177 4.527 4.350 -0.000 0.000 0.194 261 E C 1.409 177.966 176.600 -0.072 0.000 1.045 261 E CA 0.578 56.968 56.400 -0.016 0.000 0.868 261 E CB -0.207 29.479 29.700 -0.024 0.000 0.885 261 E HN 0.731 nan 8.360 nan 0.000 0.505 262 G N 1.499 110.239 108.800 -0.101 0.000 2.143 262 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 262 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 262 G C 0.949 175.757 174.900 -0.154 0.000 0.991 262 G CA 0.607 45.650 45.100 -0.094 0.000 0.689 262 G HN 0.337 nan 8.290 nan 0.000 0.522 263 I N 0.304 120.709 120.570 -0.275 0.000 2.296 263 I HA 0.240 4.410 4.170 -0.000 0.000 0.242 263 I C 1.827 177.681 176.117 -0.439 0.000 1.087 263 I CA 1.308 62.369 61.300 -0.399 0.000 1.393 263 I CB -0.118 37.495 38.000 -0.645 0.000 1.093 263 I HN 0.494 nan 8.210 nan 0.000 0.421 264 I N -1.504 118.760 120.570 -0.511 0.000 3.133 264 I HA 0.770 4.940 4.170 -0.000 0.000 0.311 264 I C 0.517 176.439 176.117 -0.326 0.000 1.072 264 I CA -0.721 60.107 61.300 -0.786 0.000 1.015 264 I CB 1.101 38.566 38.000 -0.893 0.000 1.233 264 I HN 0.282 nan 8.210 nan 0.000 0.473 265 G N 0.000 108.738 108.800 -0.104 0.000 5.446 265 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 265 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 265 G CA 0.000 45.126 45.100 0.044 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925