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 2vrn_1_B DATA FIRST_RESID 6 DATA SEQUENCE DLTGKKIAIL AADGVEEIEL TSPRAAIEAA GGTTELISLE PGEIQSMKGD DATA SEQUENCE IEPQEKYRVD HVVSEVQVSD YDGLLLPGGT VNPDKLRLEE GAMKFVRDMY DATA SEQUENCE DAGKPIAAIX HGPWSLSETG IAQGLKMTSW SSLKRELTLA GAQWVDEECV DATA SEQUENCE TDKGVVTSRK PDDLPAFNKK IVEEFAEGDH SSRRK 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.323 176.300 0.039 0.000 2.045 6 D CA 0.000 54.017 54.000 0.028 0.000 0.868 6 D CB 0.000 40.813 40.800 0.021 0.000 0.688 7 L N 1.335 122.585 121.223 0.045 0.000 2.857 7 L HA 0.252 4.617 4.340 0.041 0.000 0.249 7 L C 0.379 177.272 176.870 0.039 0.000 1.172 7 L CA 0.291 55.164 54.840 0.055 0.000 0.980 7 L CB -0.233 41.873 42.059 0.080 0.000 1.299 7 L HN 0.185 nan 8.230 nan 0.000 0.535 8 T N -1.827 112.744 114.554 0.029 0.000 2.905 8 T HA 0.361 4.735 4.350 0.041 0.000 0.299 8 T C 1.394 176.105 174.700 0.017 0.000 1.024 8 T CA 0.349 62.462 62.100 0.022 0.000 1.151 8 T CB 0.559 69.438 68.868 0.017 0.000 0.987 8 T HN 0.536 nan 8.240 nan 0.000 0.535 9 G N 1.971 110.780 108.800 0.014 0.000 2.159 9 G HA2 -0.223 3.761 3.960 0.041 0.000 0.256 9 G HA3 -0.223 3.761 3.960 0.041 0.000 0.256 9 G C 0.041 174.944 174.900 0.005 0.000 0.977 9 G CA -0.105 44.999 45.100 0.007 0.000 0.652 9 G HN 0.793 nan 8.290 nan 0.000 0.531 10 K N 0.443 120.850 120.400 0.012 0.000 2.185 10 K HA 0.469 4.814 4.320 0.041 0.000 0.269 10 K C -0.149 176.451 176.600 -0.000 0.000 0.987 10 K CA -0.616 55.674 56.287 0.005 0.000 0.865 10 K CB 2.022 34.532 32.500 0.016 0.000 1.090 10 K HN 0.300 nan 8.250 nan 0.000 0.450 11 K N 4.247 124.650 120.400 0.005 0.000 2.307 11 K HA 0.319 4.663 4.320 0.041 0.000 0.263 11 K C -0.714 175.952 176.600 0.110 0.000 0.973 11 K CA -0.625 55.698 56.287 0.060 0.000 0.846 11 K CB 0.748 33.279 32.500 0.051 0.000 1.100 11 K HN 0.386 nan 8.250 nan 0.000 0.438 12 I N 3.556 124.138 120.570 0.020 0.000 2.339 12 I HA 0.282 4.476 4.170 0.041 0.000 0.290 12 I C 0.317 176.369 176.117 -0.107 0.000 0.994 12 I CA -0.842 60.365 61.300 -0.156 0.000 1.191 12 I CB 0.927 38.680 38.000 -0.411 0.000 1.343 12 I HN 0.667 nan 8.210 nan 0.000 0.458 13 A N 7.999 130.626 122.820 -0.322 0.000 2.409 13 A HA 0.635 4.979 4.320 0.041 0.000 0.267 13 A C -0.049 177.427 177.584 -0.181 0.000 1.127 13 A CA -0.239 51.482 52.037 -0.527 0.000 0.795 13 A CB 0.047 18.479 19.000 -0.947 0.000 1.061 13 A HN 0.655 nan 8.150 nan 0.000 0.502 14 I N 3.148 123.658 120.570 -0.100 0.000 2.330 14 I HA 0.227 4.421 4.170 0.041 0.000 0.289 14 I C -0.570 175.549 176.117 0.002 0.000 1.001 14 I CA -0.537 60.754 61.300 -0.014 0.000 1.193 14 I CB 1.458 39.459 38.000 0.001 0.000 1.345 14 I HN 0.551 nan 8.210 nan 0.000 0.461 15 L N 7.580 128.834 121.223 0.052 0.000 2.255 15 L HA 0.803 5.168 4.340 0.041 0.000 0.289 15 L C -0.215 176.690 176.870 0.058 0.000 1.046 15 L CA 0.218 55.099 54.840 0.068 0.000 0.816 15 L CB 0.674 42.823 42.059 0.151 0.000 1.197 15 L HN 0.737 nan 8.230 nan 0.000 0.427 16 A N 4.075 126.917 122.820 0.037 0.000 2.574 16 A HA 0.935 5.280 4.320 0.041 0.000 0.297 16 A C -1.135 176.468 177.584 0.030 0.000 1.062 16 A CA -0.088 51.969 52.037 0.035 0.000 0.686 16 A CB 1.288 20.298 19.000 0.017 0.000 1.285 16 A HN 0.976 nan 8.150 nan 0.000 0.403 17 A N 0.641 123.481 122.820 0.033 0.000 2.312 17 A HA 0.758 5.103 4.320 0.041 0.000 0.310 17 A C -0.478 177.122 177.584 0.027 0.000 1.139 17 A CA -0.650 51.403 52.037 0.027 0.000 0.886 17 A CB 0.233 19.248 19.000 0.025 0.000 1.350 17 A HN 0.790 nan 8.150 nan 0.000 0.479 18 D N -0.246 120.168 120.400 0.023 0.000 2.601 18 D HA 0.320 4.984 4.640 0.041 0.000 0.229 18 D C 1.220 177.528 176.300 0.014 0.000 1.140 18 D CA 2.407 56.420 54.000 0.021 0.000 0.862 18 D CB 0.384 41.191 40.800 0.013 0.000 1.192 18 D HN 1.356 nan 8.370 nan 0.000 0.480 19 G N 0.658 109.464 108.800 0.011 0.000 2.159 19 G HA2 -0.247 3.738 3.960 0.041 0.000 0.227 19 G HA3 -0.247 3.738 3.960 0.041 0.000 0.227 19 G C 0.381 175.273 174.900 -0.012 0.000 0.986 19 G CA 0.115 45.212 45.100 -0.005 0.000 0.651 19 G HN 0.627 nan 8.290 nan 0.000 0.523 20 V N 1.040 120.955 119.914 0.002 0.000 2.529 20 V HA 0.481 4.625 4.120 0.041 0.000 0.292 20 V C 0.926 177.003 176.094 -0.028 0.000 1.028 20 V CA 0.318 62.611 62.300 -0.011 0.000 1.074 20 V CB 1.271 33.087 31.823 -0.011 0.000 0.958 20 V HN 0.473 nan 8.190 nan 0.000 0.481 21 E N 4.643 124.813 120.200 -0.051 0.000 2.415 21 E HA 0.010 4.384 4.350 0.041 0.000 0.260 21 E C 1.039 177.602 176.600 -0.061 0.000 1.016 21 E CA 0.946 57.308 56.400 -0.062 0.000 0.924 21 E CB 0.803 30.450 29.700 -0.089 0.000 0.961 21 E HN 0.810 nan 8.360 nan 0.000 0.459 22 E N 3.483 123.660 120.200 -0.038 0.000 2.038 22 E HA -0.244 4.131 4.350 0.041 0.000 0.195 22 E C 1.606 178.159 176.600 -0.077 0.000 1.000 22 E CA 1.314 57.688 56.400 -0.044 0.000 0.803 22 E CB -0.039 29.690 29.700 0.049 0.000 0.750 22 E HN 0.730 nan 8.360 nan 0.000 0.448 23 I N 1.630 122.175 120.570 -0.043 0.000 2.361 23 I HA -0.221 3.973 4.170 0.041 0.000 0.251 23 I C 1.663 177.755 176.117 -0.042 0.000 1.133 23 I CA 1.527 62.808 61.300 -0.033 0.000 1.413 23 I CB -0.110 37.878 38.000 -0.019 0.000 1.073 23 I HN 0.149 nan 8.210 nan 0.000 0.424 24 E N -0.470 119.694 120.200 -0.061 0.000 2.274 24 E HA -0.188 4.186 4.350 0.041 0.000 0.194 24 E C 1.944 178.522 176.600 -0.036 0.000 0.996 24 E CA 0.950 57.313 56.400 -0.060 0.000 0.840 24 E CB -0.168 29.475 29.700 -0.094 0.000 0.772 24 E HN 0.436 nan 8.360 nan 0.000 0.491 25 L N 0.871 122.044 121.223 -0.084 0.000 2.084 25 L HA -0.069 4.295 4.340 0.041 0.000 0.202 25 L C 2.445 179.251 176.870 -0.108 0.000 1.074 25 L CA 2.238 57.008 54.840 -0.118 0.000 0.757 25 L CB -0.788 41.119 42.059 -0.252 0.000 0.918 25 L HN 0.097 nan 8.230 nan 0.000 0.444 26 T N -3.954 110.519 114.554 -0.134 0.000 2.942 26 T HA -0.089 4.286 4.350 0.041 0.000 0.265 26 T C 2.050 176.747 174.700 -0.004 0.000 1.062 26 T CA 1.231 63.281 62.100 -0.084 0.000 1.139 26 T CB -0.694 68.134 68.868 -0.066 0.000 0.883 26 T HN 0.343 nan 8.240 nan 0.000 0.468 27 S N 2.468 118.176 115.700 0.013 0.000 2.345 27 S HA 0.072 4.566 4.470 0.041 0.000 0.219 27 S C -0.606 174.042 174.600 0.079 0.000 1.031 27 S CA 0.706 58.934 58.200 0.046 0.000 0.984 27 S CB -1.158 62.071 63.200 0.047 0.000 0.874 27 S HN 0.397 nan 8.310 nan 0.000 0.451 28 P HA -0.043 nan 4.420 nan 0.000 0.217 28 P C 1.474 178.843 177.300 0.117 0.000 1.150 28 P CA 0.988 64.185 63.100 0.161 0.000 0.832 28 P CB -0.105 31.760 31.700 0.276 0.000 0.787 29 R N 0.135 120.684 120.500 0.081 0.000 2.091 29 R HA -0.122 4.243 4.340 0.041 0.000 0.238 29 R C 2.078 178.413 176.300 0.057 0.000 1.136 29 R CA 1.783 57.918 56.100 0.060 0.000 0.959 29 R CB -0.901 29.414 30.300 0.025 0.000 0.856 29 R HN 0.064 nan 8.270 nan 0.000 0.437 30 A N 0.370 123.221 122.820 0.052 0.000 1.969 30 A HA -0.043 4.302 4.320 0.041 0.000 0.218 30 A C 2.293 179.907 177.584 0.051 0.000 1.169 30 A CA 1.513 53.579 52.037 0.048 0.000 0.635 30 A CB -0.631 18.396 19.000 0.044 0.000 0.810 30 A HN 0.543 nan 8.150 nan 0.000 0.445 31 A N -0.108 122.747 122.820 0.058 0.000 1.929 31 A HA 0.014 4.359 4.320 0.041 0.000 0.216 31 A C 2.071 179.692 177.584 0.062 0.000 1.176 31 A CA 1.309 53.377 52.037 0.053 0.000 0.628 31 A CB -0.519 18.511 19.000 0.050 0.000 0.816 31 A HN 0.478 nan 8.150 nan 0.000 0.444 32 I N -0.372 120.248 120.570 0.084 0.000 2.179 32 I HA -0.258 3.936 4.170 0.041 0.000 0.242 32 I C 2.479 178.636 176.117 0.068 0.000 1.088 32 I CA 1.643 63.002 61.300 0.098 0.000 1.357 32 I CB -0.399 37.669 38.000 0.112 0.000 1.051 32 I HN 0.405 nan 8.210 nan 0.000 0.409 33 E N 0.922 121.156 120.200 0.056 0.000 2.072 33 E HA -0.174 4.200 4.350 0.041 0.000 0.191 33 E C 2.357 178.981 176.600 0.040 0.000 0.985 33 E CA 1.161 57.588 56.400 0.045 0.000 0.801 33 E CB -0.217 29.509 29.700 0.043 0.000 0.750 33 E HN 0.494 nan 8.360 nan 0.000 0.452 34 A N 1.458 124.301 122.820 0.040 0.000 1.978 34 A HA -0.139 4.206 4.320 0.041 0.000 0.220 34 A C 2.301 179.904 177.584 0.032 0.000 1.170 34 A CA 1.644 53.700 52.037 0.033 0.000 0.636 34 A CB -0.532 18.487 19.000 0.031 0.000 0.810 34 A HN 0.281 nan 8.150 nan 0.000 0.448 35 A N -2.127 120.716 122.820 0.039 0.000 2.235 35 A HA 0.395 4.740 4.320 0.041 0.000 0.208 35 A C 1.843 179.450 177.584 0.037 0.000 1.172 35 A CA 1.267 53.328 52.037 0.039 0.000 0.786 35 A CB -0.867 18.163 19.000 0.050 0.000 0.804 35 A HN 1.885 nan 8.150 nan 0.000 0.479 36 G N -2.306 106.515 108.800 0.035 0.000 2.194 36 G HA2 -0.050 3.935 3.960 0.041 0.000 0.236 36 G HA3 -0.050 3.935 3.960 0.041 0.000 0.236 36 G C 0.767 175.687 174.900 0.033 0.000 0.987 36 G CA 0.230 45.348 45.100 0.031 0.000 0.635 36 G HN 1.354 nan 8.290 nan 0.000 0.520 37 G N -0.464 108.360 108.800 0.040 0.000 2.588 37 G HA2 0.731 4.716 3.960 0.041 0.000 0.281 37 G HA3 0.731 4.716 3.960 0.041 0.000 0.281 37 G C 0.267 175.188 174.900 0.035 0.000 1.236 37 G CA 0.902 46.024 45.100 0.037 0.000 0.969 37 G HN 1.443 nan 8.290 nan 0.000 0.504 38 T N -3.009 111.564 114.554 0.032 0.000 2.916 38 T HA 0.753 5.128 4.350 0.041 0.000 0.292 38 T C -0.161 174.568 174.700 0.049 0.000 1.055 38 T CA -0.202 61.923 62.100 0.042 0.000 1.009 38 T CB 1.877 70.772 68.868 0.045 0.000 1.118 38 T HN 1.075 nan 8.240 nan 0.000 0.497 39 T N -0.925 113.666 114.554 0.061 0.000 2.906 39 T HA 0.746 5.121 4.350 0.041 0.000 0.295 39 T C -1.168 173.593 174.700 0.101 0.000 1.075 39 T CA -0.856 61.283 62.100 0.065 0.000 1.005 39 T CB 2.097 70.986 68.868 0.035 0.000 1.136 39 T HN 0.782 nan 8.240 nan 0.000 0.498 40 E N 0.791 121.060 120.200 0.114 0.000 2.272 40 E HA 0.405 4.779 4.350 0.041 0.000 0.269 40 E C -1.244 175.389 176.600 0.055 0.000 0.877 40 E CA -0.847 55.636 56.400 0.137 0.000 0.755 40 E CB 2.833 32.716 29.700 0.306 0.000 1.192 40 E HN 0.606 nan 8.360 nan 0.000 0.422 41 L N 4.794 126.048 121.223 0.051 0.000 2.278 41 L HA 0.293 4.658 4.340 0.041 0.000 0.287 41 L C -1.046 175.835 176.870 0.017 0.000 1.072 41 L CA -0.493 54.360 54.840 0.022 0.000 0.819 41 L CB 0.193 42.271 42.059 0.031 0.000 1.176 41 L HN 0.407 nan 8.230 nan 0.000 0.435 42 I N 4.156 124.713 120.570 -0.022 0.000 2.412 42 I HA 0.511 4.706 4.170 0.041 0.000 0.296 42 I C 0.151 176.245 176.117 -0.039 0.000 0.987 42 I CA -0.135 61.130 61.300 -0.058 0.000 1.180 42 I CB 1.257 39.136 38.000 -0.202 0.000 1.340 42 I HN 0.552 nan 8.210 nan 0.000 0.455 43 S N 3.397 119.077 115.700 -0.033 0.000 2.752 43 S HA 0.555 5.050 4.470 0.041 0.000 0.284 43 S C 0.386 174.977 174.600 -0.015 0.000 1.189 43 S CA -0.392 57.801 58.200 -0.012 0.000 0.835 43 S CB 1.234 64.437 63.200 0.005 0.000 1.192 43 S HN 0.350 nan 8.310 nan 0.000 0.506 44 L N 1.590 122.811 121.223 -0.002 0.000 2.131 44 L HA 0.435 4.800 4.340 0.041 0.000 0.206 44 L C 0.705 177.573 176.870 -0.002 0.000 1.087 44 L CA 1.621 56.460 54.840 -0.001 0.000 0.767 44 L CB -0.497 41.565 42.059 0.005 0.000 0.917 44 L HN 0.541 nan 8.230 nan 0.000 0.441 45 E N -0.687 119.512 120.200 -0.001 0.000 2.343 45 E HA 0.401 4.776 4.350 0.041 0.000 0.270 45 E C -2.336 174.263 176.600 -0.002 0.000 0.895 45 E CA -2.004 54.395 56.400 -0.001 0.000 0.767 45 E CB 1.717 31.417 29.700 -0.000 0.000 1.248 45 E HN -0.122 nan 8.360 nan 0.000 0.440 46 P HA 0.144 nan 4.420 nan 0.000 0.272 46 P C 0.655 177.950 177.300 -0.010 0.000 1.254 46 P CA 0.501 63.594 63.100 -0.011 0.000 0.795 46 P CB 0.540 32.233 31.700 -0.012 0.000 1.022 47 G N 0.490 109.281 108.800 -0.015 0.000 2.833 47 G HA2 -0.160 3.825 3.960 0.041 0.000 0.260 47 G HA3 -0.160 3.825 3.960 0.041 0.000 0.260 47 G C -0.799 174.098 174.900 -0.004 0.000 1.412 47 G CA 0.009 45.102 45.100 -0.012 0.000 0.986 47 G HN 0.645 nan 8.290 nan 0.000 0.556 48 E N 0.109 120.310 120.200 0.002 0.000 2.369 48 E HA 0.662 5.036 4.350 0.041 0.000 0.270 48 E C -0.125 176.493 176.600 0.029 0.000 0.909 48 E CA -0.505 55.905 56.400 0.017 0.000 0.775 48 E CB 2.429 32.127 29.700 -0.002 0.000 1.270 48 E HN 0.914 nan 8.360 nan 0.000 0.445 49 I N -1.400 119.207 120.570 0.061 0.000 2.693 49 I HA 0.512 4.706 4.170 0.041 0.000 0.303 49 I C -0.669 175.500 176.117 0.087 0.000 1.025 49 I CA -1.168 60.170 61.300 0.065 0.000 1.086 49 I CB 1.711 39.751 38.000 0.066 0.000 1.268 49 I HN 0.314 nan 8.210 nan 0.000 0.440 50 Q N 3.923 123.760 119.800 0.062 0.000 2.314 50 Q HA 0.301 4.666 4.340 0.041 0.000 0.257 50 Q C -0.294 175.759 176.000 0.088 0.000 0.975 50 Q CA -0.156 55.684 55.803 0.062 0.000 0.933 50 Q CB 0.926 29.681 28.738 0.029 0.000 1.195 50 Q HN 0.847 nan 8.270 nan 0.000 0.426 51 S N 4.388 120.179 115.700 0.152 0.000 2.632 51 S HA 0.719 5.214 4.470 0.041 0.000 0.271 51 S C -0.029 174.617 174.600 0.076 0.000 1.260 51 S CA -0.746 57.536 58.200 0.136 0.000 1.010 51 S CB 0.738 64.092 63.200 0.257 0.000 0.965 51 S HN 0.642 nan 8.310 nan 0.000 0.534 52 M N 1.514 121.136 119.600 0.036 0.000 2.690 52 M HA 0.538 5.042 4.480 0.041 0.000 0.302 52 M C -0.610 175.689 176.300 -0.002 0.000 1.234 52 M CA -0.613 54.692 55.300 0.008 0.000 0.853 52 M CB 1.849 34.438 32.600 -0.018 0.000 1.748 52 M HN 0.903 nan 8.290 nan 0.000 0.469 53 K N -0.239 120.155 120.400 -0.010 0.000 2.292 53 K HA 0.552 4.896 4.320 0.041 0.000 0.257 53 K C 0.593 177.171 176.600 -0.037 0.000 0.940 53 K CA 0.156 56.432 56.287 -0.019 0.000 0.811 53 K CB 1.195 33.692 32.500 -0.005 0.000 1.120 53 K HN 0.889 nan 8.250 nan 0.000 0.428 54 G N 4.303 113.067 108.800 -0.060 0.000 2.341 54 G HA2 -0.290 3.695 3.960 0.041 0.000 0.292 54 G HA3 -0.290 3.695 3.960 0.041 0.000 0.292 54 G C 0.169 175.018 174.900 -0.085 0.000 1.021 54 G CA 0.790 45.843 45.100 -0.078 0.000 0.905 54 G HN 1.065 nan 8.290 nan 0.000 0.508 55 D N -2.382 117.959 120.400 -0.098 0.000 2.429 55 D HA -0.318 4.347 4.640 0.041 0.000 0.162 55 D C 1.769 178.031 176.300 -0.064 0.000 1.615 55 D CA 2.192 56.129 54.000 -0.105 0.000 1.630 55 D CB -1.201 39.513 40.800 -0.142 0.000 1.347 55 D HN 1.273 nan 8.370 nan 0.000 0.454 56 I N -2.496 118.048 120.570 -0.044 0.000 4.327 56 I HA 0.266 4.461 4.170 0.041 0.000 0.331 56 I C -0.251 175.856 176.117 -0.017 0.000 1.348 56 I CA -0.274 61.010 61.300 -0.027 0.000 1.152 56 I CB 0.542 38.529 38.000 -0.021 0.000 1.151 56 I HN -0.213 nan 8.210 nan 0.000 0.410 57 E N 4.328 124.518 120.200 -0.016 0.000 2.055 57 E HA 0.354 4.729 4.350 0.041 0.000 0.274 57 E C -2.452 174.147 176.600 -0.002 0.000 0.949 57 E CA -2.133 54.262 56.400 -0.008 0.000 0.775 57 E CB 0.880 30.576 29.700 -0.006 0.000 1.097 57 E HN 0.116 nan 8.360 nan 0.000 0.404 58 P HA -0.061 nan 4.420 nan 0.000 0.267 58 P C -0.217 177.089 177.300 0.010 0.000 1.209 58 P CA 0.340 63.443 63.100 0.006 0.000 0.763 58 P CB 0.735 32.436 31.700 0.001 0.000 0.816 59 Q N 1.714 121.530 119.800 0.026 0.000 3.058 59 Q HA 0.271 4.636 4.340 0.041 0.000 0.200 59 Q C 0.312 176.323 176.000 0.018 0.000 1.157 59 Q CA -0.376 55.447 55.803 0.034 0.000 0.438 59 Q CB 0.130 28.909 28.738 0.068 0.000 5.373 59 Q HN 0.404 nan 8.270 nan 0.000 0.311 60 E N 1.649 121.862 120.200 0.021 0.000 2.373 60 E HA 0.188 4.562 4.350 0.041 0.000 0.263 60 E C -0.703 175.791 176.600 -0.176 0.000 1.073 60 E CA 0.056 56.373 56.400 -0.139 0.000 0.894 60 E CB 0.597 30.113 29.700 -0.307 0.000 1.008 60 E HN 0.191 nan 8.360 nan 0.000 0.420 61 K N 1.550 121.787 120.400 -0.272 0.000 2.143 61 K HA 0.322 4.666 4.320 0.041 0.000 0.272 61 K C -0.849 175.498 176.600 -0.421 0.000 1.001 61 K CA -0.307 55.869 56.287 -0.185 0.000 0.915 61 K CB 0.713 33.154 32.500 -0.099 0.000 1.047 61 K HN 0.329 nan 8.250 nan 0.000 0.458 62 Y N 1.158 121.456 120.300 -0.004 0.000 2.393 62 Y HA 0.272 4.848 4.550 0.044 0.000 0.341 62 Y C 0.092 175.988 175.900 -0.007 0.000 0.988 62 Y CA -1.162 56.937 58.100 -0.002 0.000 1.078 62 Y CB 1.458 39.920 38.460 0.003 0.000 1.203 62 Y HN 0.476 nan 8.280 nan 0.000 0.453 63 R N 1.135 121.697 120.500 0.103 0.000 2.442 63 R HA 0.449 4.814 4.340 0.041 0.000 0.291 63 R C -1.099 175.231 176.300 0.050 0.000 1.069 63 R CA -0.560 55.568 56.100 0.048 0.000 1.022 63 R CB 0.205 30.513 30.300 0.013 0.000 0.976 63 R HN 0.377 nan 8.270 nan 0.000 0.443 64 V N 3.532 123.458 119.914 0.021 0.000 2.614 64 V HA -0.036 4.108 4.120 0.041 0.000 0.291 64 V C 0.627 176.693 176.094 -0.047 0.000 1.049 64 V CA 0.108 62.408 62.300 0.001 0.000 1.038 64 V CB 1.284 33.104 31.823 -0.004 0.000 0.980 64 V HN 0.903 nan 8.190 nan 0.000 0.481 65 D N 1.109 121.468 120.400 -0.067 0.000 2.269 65 D HA 0.088 4.753 4.640 0.041 0.000 0.220 65 D C 0.406 176.421 176.300 -0.474 0.000 0.962 65 D CA 1.119 54.986 54.000 -0.221 0.000 0.884 65 D CB 0.327 41.066 40.800 -0.101 0.000 1.023 65 D HN 0.603 nan 8.370 nan 0.000 0.484 66 H N -0.299 118.768 119.070 -0.004 0.000 2.894 66 H HA 0.305 4.885 4.556 0.039 0.000 0.367 66 H C -0.413 174.884 175.328 -0.053 0.000 1.144 66 H CA -0.624 55.411 56.048 -0.021 0.000 1.180 66 H CB 2.085 31.839 29.762 -0.013 0.000 1.758 66 H HN -0.254 nan 8.280 nan 0.000 0.541 67 V N 2.125 122.079 119.914 0.067 0.000 2.924 67 V HA -0.077 4.068 4.120 0.041 0.000 0.305 67 V C 1.685 177.754 176.094 -0.043 0.000 1.073 67 V CA 0.123 62.426 62.300 0.006 0.000 1.098 67 V CB 1.638 33.465 31.823 0.006 0.000 1.000 67 V HN 0.623 nan 8.190 nan 0.000 0.484 68 V N 3.178 123.038 119.914 -0.089 0.000 2.515 68 V HA -0.091 4.054 4.120 0.041 0.000 0.250 68 V C 1.843 177.854 176.094 -0.139 0.000 1.058 68 V CA 2.033 64.218 62.300 -0.191 0.000 1.064 68 V CB 0.245 31.984 31.823 -0.140 0.000 0.675 68 V HN 1.066 nan 8.190 nan 0.000 0.461 69 S N -0.317 115.350 115.700 -0.056 0.000 2.849 69 S HA 0.501 4.996 4.470 0.041 0.000 0.244 69 S C 0.528 175.118 174.600 -0.016 0.000 1.297 69 S CA 0.514 58.700 58.200 -0.022 0.000 1.241 69 S CB 0.412 63.611 63.200 -0.002 0.000 0.958 69 S HN 0.762 nan 8.310 nan 0.000 0.489 70 E N -0.890 119.289 120.200 -0.035 0.000 2.566 70 E HA 0.388 4.762 4.350 0.041 0.000 0.193 70 E C -0.066 176.501 176.600 -0.056 0.000 0.945 70 E CA 0.215 56.605 56.400 -0.017 0.000 1.449 70 E CB 0.117 29.833 29.700 0.027 0.000 1.654 70 E HN 0.442 nan 8.360 nan 0.000 0.844 71 V N 1.232 121.085 119.914 -0.101 0.000 2.881 71 V HA 0.616 4.761 4.120 0.041 0.000 0.316 71 V C -1.107 174.991 176.094 0.006 0.000 1.070 71 V CA -0.486 61.743 62.300 -0.117 0.000 0.976 71 V CB 1.810 33.529 31.823 -0.175 0.000 1.038 71 V HN 0.533 nan 8.190 nan 0.000 0.446 72 Q N 2.328 122.168 119.800 0.066 0.000 2.309 72 Q HA 0.421 4.786 4.340 0.041 0.000 0.264 72 Q C 0.572 176.747 176.000 0.293 0.000 1.008 72 Q CA -0.725 55.162 55.803 0.139 0.000 0.853 72 Q CB 2.154 30.915 28.738 0.038 0.000 1.314 72 Q HN 0.549 nan 8.270 nan 0.000 0.448 73 V N 1.218 121.319 119.914 0.312 0.000 2.287 73 V HA -0.302 3.843 4.120 0.041 0.000 0.248 73 V C 1.931 178.127 176.094 0.169 0.000 1.053 73 V CA 2.662 65.127 62.300 0.276 0.000 1.027 73 V CB -0.592 31.302 31.823 0.118 0.000 0.646 73 V HN 0.980 nan 8.190 nan 0.000 0.447 74 S N -0.620 115.126 115.700 0.077 0.000 2.500 74 S HA -0.204 4.290 4.470 0.041 0.000 0.239 74 S C 1.436 176.002 174.600 -0.058 0.000 0.989 74 S CA 1.289 59.497 58.200 0.013 0.000 0.951 74 S CB -0.491 62.708 63.200 -0.001 0.000 0.759 74 S HN 0.594 nan 8.310 nan 0.000 0.523 75 D N 0.470 120.794 120.400 -0.126 0.000 2.310 75 D HA 0.084 4.749 4.640 0.041 0.000 0.212 75 D C -0.346 175.556 176.300 -0.663 0.000 0.965 75 D CA 0.889 54.624 54.000 -0.440 0.000 0.879 75 D CB -0.011 40.394 40.800 -0.658 0.000 0.921 75 D HN 0.518 nan 8.370 nan 0.000 0.510 76 Y N -0.366 119.949 120.300 0.024 0.000 2.536 76 Y HA 0.272 4.846 4.550 0.039 0.000 0.347 76 Y C 0.969 176.852 175.900 -0.029 0.000 1.000 76 Y CA -1.049 57.052 58.100 0.001 0.000 1.051 76 Y CB 1.585 40.069 38.460 0.040 0.000 1.259 76 Y HN -0.292 nan 8.280 nan 0.000 0.468 77 D N 0.941 121.400 120.400 0.099 0.000 2.360 77 D HA 0.269 4.933 4.640 0.041 0.000 0.210 77 D C 0.522 176.807 176.300 -0.025 0.000 1.047 77 D CA 0.565 54.580 54.000 0.024 0.000 0.854 77 D CB 1.005 41.804 40.800 -0.001 0.000 0.936 77 D HN 0.760 nan 8.370 nan 0.000 0.514 78 G N 0.581 109.319 108.800 -0.103 0.000 2.451 78 G HA2 0.422 4.406 3.960 0.041 0.000 0.292 78 G HA3 0.422 4.406 3.960 0.041 0.000 0.292 78 G C -2.394 172.362 174.900 -0.240 0.000 1.427 78 G CA -0.703 44.257 45.100 -0.232 0.000 0.792 78 G HN 0.036 nan 8.290 nan 0.000 0.498 79 L N 0.105 121.267 121.223 -0.101 0.000 2.439 79 L HA 0.846 5.210 4.340 0.041 0.000 0.270 79 L C -1.434 175.520 176.870 0.140 0.000 0.972 79 L CA -0.887 53.939 54.840 -0.023 0.000 0.836 79 L CB 1.794 43.836 42.059 -0.027 0.000 1.255 79 L HN 0.686 nan 8.230 nan 0.000 0.404 80 L N 5.873 127.165 121.223 0.115 0.000 2.295 80 L HA 0.605 4.970 4.340 0.041 0.000 0.285 80 L C -1.339 175.626 176.870 0.158 0.000 1.035 80 L CA -0.075 54.893 54.840 0.213 0.000 0.806 80 L CB 1.294 43.479 42.059 0.210 0.000 1.214 80 L HN 0.643 nan 8.230 nan 0.000 0.426 81 L N 8.177 129.509 121.223 0.182 0.000 2.387 81 L HA 0.465 4.830 4.340 0.041 0.000 0.259 81 L C -2.120 174.816 176.870 0.110 0.000 1.050 81 L CA -1.667 53.254 54.840 0.136 0.000 0.922 81 L CB 0.942 43.078 42.059 0.129 0.000 1.280 81 L HN 0.503 nan 8.230 nan 0.000 0.449 82 P HA 0.160 nan 4.420 nan 0.000 0.274 82 P C 0.139 177.450 177.300 0.018 0.000 1.246 82 P CA -0.075 63.040 63.100 0.025 0.000 0.795 82 P CB 1.490 33.195 31.700 0.009 0.000 1.006 83 G N -0.855 107.934 108.800 -0.018 0.000 3.022 83 G HA2 0.561 4.546 3.960 0.041 0.000 0.157 83 G HA3 0.561 4.546 3.960 0.041 0.000 0.157 83 G C 0.068 174.963 174.900 -0.010 0.000 1.468 83 G CA -0.367 44.741 45.100 0.013 0.000 1.058 83 G HN 0.847 nan 8.290 nan 0.000 0.581 84 G N -2.375 106.396 108.800 -0.047 0.000 2.999 84 G HA2 0.066 4.050 3.960 0.041 0.000 0.686 84 G HA3 0.066 4.050 3.960 0.041 0.000 0.686 84 G C 0.629 175.399 174.900 -0.215 0.000 1.057 84 G CA 0.307 45.328 45.100 -0.132 0.000 0.784 84 G HN 0.936 nan 8.290 nan 0.000 0.575 85 T N 1.501 115.773 114.554 -0.471 0.000 2.652 85 T HA -0.147 4.228 4.350 0.041 0.000 0.267 85 T C 2.688 177.373 174.700 -0.025 0.000 1.039 85 T CA 1.985 63.758 62.100 -0.545 0.000 1.153 85 T CB -0.168 68.403 68.868 -0.495 0.000 0.863 85 T HN 0.731 nan 8.240 nan 0.000 0.428 86 V N 2.723 122.608 119.914 -0.048 0.000 2.626 86 V HA -0.156 3.989 4.120 0.041 0.000 0.252 86 V C 2.447 178.555 176.094 0.024 0.000 1.067 86 V CA 1.761 64.057 62.300 -0.006 0.000 1.081 86 V CB -0.870 30.938 31.823 -0.024 0.000 0.686 86 V HN 0.564 nan 8.190 nan 0.000 0.468 87 N N 1.233 119.955 118.700 0.037 0.000 2.062 87 N HA -0.093 4.671 4.740 0.041 0.000 0.191 87 N C -0.497 175.069 175.510 0.093 0.000 1.042 87 N CA 1.827 54.908 53.050 0.052 0.000 0.845 87 N CB -1.326 37.184 38.487 0.038 0.000 1.024 87 N HN 0.277 nan 8.380 nan 0.000 0.424 88 P HA -0.021 nan 4.420 nan 0.000 0.220 88 P C 0.413 177.798 177.300 0.142 0.000 1.148 88 P CA 1.127 64.368 63.100 0.234 0.000 0.803 88 P CB -0.121 31.833 31.700 0.422 0.000 0.782 89 D N -0.489 119.948 120.400 0.062 0.000 2.178 89 D HA -0.137 4.527 4.640 0.041 0.000 0.202 89 D C 1.803 178.040 176.300 -0.105 0.000 0.974 89 D CA 1.155 55.045 54.000 -0.184 0.000 0.841 89 D CB -0.064 40.592 40.800 -0.240 0.000 0.953 89 D HN 0.022 nan 8.370 nan 0.000 0.478 90 K N -0.595 119.785 120.400 -0.034 0.000 2.044 90 K HA -0.037 4.308 4.320 0.041 0.000 0.204 90 K C 1.899 178.495 176.600 -0.006 0.000 1.049 90 K CA 0.289 56.563 56.287 -0.022 0.000 0.945 90 K CB -0.043 32.454 32.500 -0.006 0.000 0.724 90 K HN 0.093 nan 8.250 nan 0.000 0.440 91 L N 1.849 123.084 121.223 0.021 0.000 2.079 91 L HA -0.195 4.170 4.340 0.041 0.000 0.210 91 L C 2.323 179.211 176.870 0.030 0.000 1.081 91 L CA 1.717 56.581 54.840 0.039 0.000 0.752 91 L CB -0.623 41.480 42.059 0.073 0.000 0.896 91 L HN 0.202 nan 8.230 nan 0.000 0.433 92 R N -1.039 119.466 120.500 0.010 0.000 2.280 92 R HA -0.056 4.309 4.340 0.041 0.000 0.207 92 R C 1.704 177.991 176.300 -0.021 0.000 1.043 92 R CA 0.896 56.994 56.100 -0.004 0.000 1.006 92 R CB -0.452 29.824 30.300 -0.041 0.000 0.885 92 R HN 0.339 nan 8.270 nan 0.000 0.467 93 L N 0.895 122.101 121.223 -0.028 0.000 2.509 93 L HA 0.148 4.513 4.340 0.041 0.000 0.222 93 L C 0.111 176.976 176.870 -0.008 0.000 1.123 93 L CA 0.167 54.991 54.840 -0.027 0.000 0.856 93 L CB 0.068 42.104 42.059 -0.039 0.000 0.985 93 L HN 0.134 nan 8.230 nan 0.000 0.456 94 E N 0.630 120.833 120.200 0.005 0.000 2.115 94 E HA 0.167 4.542 4.350 0.041 0.000 0.282 94 E C 0.966 177.582 176.600 0.027 0.000 0.987 94 E CA 0.404 56.813 56.400 0.014 0.000 0.797 94 E CB 1.358 31.068 29.700 0.017 0.000 1.086 94 E HN 0.186 nan 8.360 nan 0.000 0.397 95 E N 3.433 123.648 120.200 0.024 0.000 2.085 95 E HA -0.163 4.212 4.350 0.041 0.000 0.194 95 E C 1.914 178.545 176.600 0.051 0.000 0.994 95 E CA 1.557 57.977 56.400 0.033 0.000 0.801 95 E CB -0.878 28.837 29.700 0.026 0.000 0.743 95 E HN 0.606 nan 8.360 nan 0.000 0.453 96 G N 0.530 109.358 108.800 0.047 0.000 2.476 96 G HA2 -0.047 3.938 3.960 0.041 0.000 0.218 96 G HA3 -0.047 3.938 3.960 0.041 0.000 0.218 96 G C 2.052 177.010 174.900 0.097 0.000 1.164 96 G CA 2.213 47.349 45.100 0.060 0.000 0.768 96 G HN 0.985 nan 8.290 nan 0.000 0.560 97 A N 0.056 122.927 122.820 0.085 0.000 1.930 97 A HA 0.112 4.457 4.320 0.041 0.000 0.217 97 A C 2.394 180.077 177.584 0.165 0.000 1.175 97 A CA 1.842 53.954 52.037 0.126 0.000 0.627 97 A CB -0.242 18.808 19.000 0.084 0.000 0.815 97 A HN 0.309 nan 8.150 nan 0.000 0.443 98 M N -0.395 119.270 119.600 0.109 0.000 2.288 98 M HA 0.019 4.523 4.480 0.041 0.000 0.266 98 M C 1.655 178.008 176.300 0.089 0.000 1.072 98 M CA 1.019 56.372 55.300 0.088 0.000 1.132 98 M CB -0.868 31.765 32.600 0.054 0.000 1.386 98 M HN 0.248 nan 8.290 nan 0.000 0.432 99 K N -0.396 120.066 120.400 0.105 0.000 2.148 99 K HA -0.097 4.248 4.320 0.041 0.000 0.204 99 K C 1.924 178.608 176.600 0.141 0.000 1.050 99 K CA 1.116 57.466 56.287 0.105 0.000 0.942 99 K CB -0.707 31.853 32.500 0.100 0.000 0.724 99 K HN 0.275 nan 8.250 nan 0.000 0.446 100 F N 1.971 121.943 119.950 0.038 0.000 2.206 100 F HA -0.172 4.378 4.527 0.038 0.000 0.298 100 F C 2.003 177.833 175.800 0.050 0.000 1.090 100 F CA 1.031 59.056 58.000 0.042 0.000 1.323 100 F CB -0.254 38.764 39.000 0.029 0.000 1.028 100 F HN -0.161 nan 8.300 nan 0.000 0.492 101 V N -0.715 119.169 119.914 -0.050 0.000 2.667 101 V HA -0.092 4.053 4.120 0.041 0.000 0.252 101 V C 2.368 178.417 176.094 -0.074 0.000 1.065 101 V CA 1.828 64.049 62.300 -0.132 0.000 1.083 101 V CB -0.924 30.902 31.823 0.005 0.000 0.692 101 V HN 0.305 nan 8.190 nan 0.000 0.468 102 R N 1.075 121.565 120.500 -0.017 0.000 2.075 102 R HA -0.030 4.335 4.340 0.041 0.000 0.226 102 R C 1.835 178.168 176.300 0.055 0.000 1.114 102 R CA 1.910 58.028 56.100 0.031 0.000 0.972 102 R CB -0.787 29.534 30.300 0.035 0.000 0.869 102 R HN 0.546 nan 8.270 nan 0.000 0.437 103 D N -0.243 120.156 120.400 -0.001 0.000 2.144 103 D HA -0.138 4.526 4.640 0.041 0.000 0.200 103 D C 1.717 177.988 176.300 -0.048 0.000 0.978 103 D CA 1.035 55.033 54.000 -0.003 0.000 0.833 103 D CB -0.047 40.764 40.800 0.018 0.000 0.961 103 D HN 0.197 nan 8.370 nan 0.000 0.470 104 M N -0.382 119.118 119.600 -0.167 0.000 2.108 104 M HA -0.180 4.324 4.480 0.041 0.000 0.261 104 M C 2.177 178.466 176.300 -0.019 0.000 1.066 104 M CA 1.088 56.290 55.300 -0.163 0.000 1.107 104 M CB -0.973 31.424 32.600 -0.338 0.000 1.356 104 M HN 0.127 nan 8.290 nan 0.000 0.406 105 Y N 1.518 121.767 120.300 -0.084 0.000 2.163 105 Y HA -0.214 4.360 4.550 0.039 0.000 0.288 105 Y C 1.909 177.804 175.900 -0.009 0.000 1.136 105 Y CA 1.755 59.836 58.100 -0.033 0.000 1.147 105 Y CB -0.271 38.174 38.460 -0.025 0.000 0.987 105 Y HN 0.232 nan 8.280 nan 0.000 0.509 106 D N -0.179 120.262 120.400 0.068 0.000 2.310 106 D HA -0.047 4.617 4.640 0.041 0.000 0.212 106 D C 1.715 177.984 176.300 -0.051 0.000 0.965 106 D CA 1.114 55.115 54.000 0.002 0.000 0.879 106 D CB -0.163 40.686 40.800 0.082 0.000 0.921 106 D HN 0.467 nan 8.370 nan 0.000 0.510 107 A N -0.686 122.107 122.820 -0.045 0.000 2.308 107 A HA 0.471 4.815 4.320 0.041 0.000 0.217 107 A C 1.735 179.291 177.584 -0.046 0.000 1.216 107 A CA 0.889 52.906 52.037 -0.034 0.000 0.864 107 A CB 0.220 19.213 19.000 -0.011 0.000 0.902 107 A HN 0.200 nan 8.150 nan 0.000 0.499 108 G N -0.609 108.138 108.800 -0.088 0.000 2.176 108 G HA2 -0.230 3.754 3.960 0.041 0.000 0.232 108 G HA3 -0.230 3.754 3.960 0.041 0.000 0.232 108 G C 0.196 175.119 174.900 0.039 0.000 0.986 108 G CA 0.278 45.342 45.100 -0.060 0.000 0.643 108 G HN 0.518 nan 8.290 nan 0.000 0.522 109 K N 1.433 121.850 120.400 0.028 0.000 2.382 109 K HA 0.431 4.775 4.320 0.041 0.000 0.275 109 K C -2.201 174.468 176.600 0.116 0.000 1.009 109 K CA -1.330 55.006 56.287 0.083 0.000 0.970 109 K CB 0.640 33.165 32.500 0.043 0.000 0.934 109 K HN 0.077 nan 8.250 nan 0.000 0.479 110 P HA 0.042 nan 4.420 nan 0.000 0.268 110 P C -0.749 176.705 177.300 0.256 0.000 1.204 110 P CA 0.344 63.549 63.100 0.174 0.000 0.768 110 P CB 0.478 32.385 31.700 0.345 0.000 0.842 111 I N 1.640 122.299 120.570 0.148 0.000 2.545 111 I HA 0.651 4.846 4.170 0.041 0.000 0.292 111 I C -0.299 175.894 176.117 0.126 0.000 1.040 111 I CA -0.907 60.500 61.300 0.178 0.000 1.068 111 I CB 2.260 40.340 38.000 0.134 0.000 1.251 111 I HN 0.259 nan 8.210 nan 0.000 0.424 112 A N 4.626 127.566 122.820 0.200 0.000 2.356 112 A HA 0.946 5.290 4.320 0.041 0.000 0.310 112 A C -0.970 176.810 177.584 0.327 0.000 1.075 112 A CA -0.518 51.632 52.037 0.188 0.000 0.746 112 A CB 1.572 20.577 19.000 0.008 0.000 1.221 112 A HN 0.813 nan 8.150 nan 0.000 0.443 113 A N 2.323 125.344 122.820 0.335 0.000 2.398 113 A HA 0.784 5.128 4.320 0.041 0.000 0.301 113 A C -0.794 176.818 177.584 0.046 0.000 1.041 113 A CA -0.329 51.822 52.037 0.191 0.000 0.711 113 A CB 0.821 19.891 19.000 0.116 0.000 1.240 113 A HN 1.347 nan 8.150 nan 0.000 0.420 117 G N 2.165 110.996 108.800 0.051 0.000 2.505 117 G HA2 -0.244 3.741 3.960 0.041 0.000 0.220 117 G HA3 -0.244 3.741 3.960 0.041 0.000 0.220 117 G C -0.823 174.138 174.900 0.103 0.000 1.145 117 G CA 1.265 46.418 45.100 0.088 0.000 0.761 117 G HN 0.294 nan 8.290 nan 0.000 0.571 118 P HA -0.101 nan 4.420 nan 0.000 0.229 118 P C 1.117 178.505 177.300 0.147 0.000 1.150 118 P CA 0.452 63.594 63.100 0.069 0.000 0.765 118 P CB -0.036 31.684 31.700 0.033 0.000 0.783 119 W N 0.267 121.619 121.300 0.085 0.000 2.325 119 W HA -0.110 4.576 4.660 0.042 0.000 0.299 119 W C 2.268 178.815 176.519 0.046 0.000 1.215 119 W CA 1.304 58.691 57.345 0.071 0.000 1.244 119 W CB -1.630 27.882 29.460 0.085 0.000 1.140 119 W HN 0.034 nan 8.180 nan 0.000 0.523 120 S N 0.251 116.112 115.700 0.269 0.000 2.423 120 S HA -0.092 4.402 4.470 0.041 0.000 0.231 120 S C 1.919 176.577 174.600 0.096 0.000 1.014 120 S CA 0.873 59.166 58.200 0.154 0.000 0.965 120 S CB -0.334 62.945 63.200 0.132 0.000 0.785 120 S HN 0.180 nan 8.310 nan 0.000 0.495 121 L N 0.578 121.856 121.223 0.093 0.000 2.240 121 L HA 0.004 4.369 4.340 0.041 0.000 0.211 121 L C 2.610 179.496 176.870 0.027 0.000 1.106 121 L CA 0.846 55.701 54.840 0.025 0.000 0.793 121 L CB -0.519 41.552 42.059 0.019 0.000 0.927 121 L HN 0.320 nan 8.230 nan 0.000 0.446 122 S N 0.296 116.054 115.700 0.097 0.000 2.357 122 S HA -0.219 4.275 4.470 0.041 0.000 0.221 122 S C 1.926 176.560 174.600 0.058 0.000 1.031 122 S CA 1.506 59.763 58.200 0.094 0.000 0.982 122 S CB -0.034 63.270 63.200 0.174 0.000 0.853 122 S HN 0.405 nan 8.310 nan 0.000 0.458 123 E N 0.314 120.553 120.200 0.065 0.000 2.204 123 E HA -0.070 4.305 4.350 0.041 0.000 0.195 123 E C 1.736 178.344 176.600 0.013 0.000 0.990 123 E CA 1.484 57.902 56.400 0.030 0.000 0.821 123 E CB -0.471 29.245 29.700 0.027 0.000 0.750 123 E HN 0.455 nan 8.360 nan 0.000 0.477 124 T N -2.199 112.356 114.554 0.003 0.000 3.069 124 T HA 0.299 4.673 4.350 0.041 0.000 0.252 124 T C 1.038 175.707 174.700 -0.052 0.000 1.053 124 T CA 0.787 62.876 62.100 -0.019 0.000 0.964 124 T CB -0.050 68.803 68.868 -0.024 0.000 1.005 124 T HN 0.392 nan 8.240 nan 0.000 0.532 125 G N 1.310 110.081 108.800 -0.048 0.000 2.205 125 G HA2 -0.260 3.724 3.960 0.041 0.000 0.261 125 G HA3 -0.260 3.724 3.960 0.041 0.000 0.261 125 G C 0.970 175.796 174.900 -0.124 0.000 0.980 125 G CA 0.484 45.550 45.100 -0.058 0.000 0.632 125 G HN 0.566 nan 8.290 nan 0.000 0.533 126 I N 1.196 121.630 120.570 -0.226 0.000 2.335 126 I HA -0.118 4.076 4.170 0.041 0.000 0.251 126 I C 3.062 179.053 176.117 -0.211 0.000 1.129 126 I CA 1.584 62.629 61.300 -0.424 0.000 1.402 126 I CB -0.294 37.344 38.000 -0.603 0.000 1.069 126 I HN 0.363 nan 8.210 nan 0.000 0.424 127 A N -0.285 122.481 122.820 -0.091 0.000 2.125 127 A HA -0.185 4.160 4.320 0.041 0.000 0.219 127 A C 1.533 179.119 177.584 0.004 0.000 1.156 127 A CA 0.510 52.538 52.037 -0.015 0.000 0.671 127 A CB -0.513 18.508 19.000 0.034 0.000 0.794 127 A HN 0.485 nan 8.150 nan 0.000 0.459 128 Q N -0.387 119.407 119.800 -0.010 0.000 2.262 128 Q HA 0.361 4.725 4.340 0.041 0.000 0.272 128 Q C 0.964 176.977 176.000 0.021 0.000 1.076 128 Q CA 0.597 56.406 55.803 0.011 0.000 0.905 128 Q CB -0.089 28.653 28.738 0.007 0.000 1.182 128 Q HN 0.823 nan 8.270 nan 0.000 0.390 129 G N 3.381 112.200 108.800 0.032 0.000 2.148 129 G HA2 -0.282 3.702 3.960 0.041 0.000 0.254 129 G HA3 -0.282 3.702 3.960 0.041 0.000 0.254 129 G C -0.453 174.471 174.900 0.040 0.000 0.981 129 G CA 0.225 45.348 45.100 0.037 0.000 0.670 129 G HN 0.551 nan 8.290 nan 0.000 0.528 130 L N 0.763 122.008 121.223 0.037 0.000 2.289 130 L HA 0.674 5.039 4.340 0.041 0.000 0.285 130 L C 0.606 177.490 176.870 0.023 0.000 1.049 130 L CA -0.886 53.974 54.840 0.034 0.000 0.804 130 L CB 1.112 43.187 42.059 0.027 0.000 1.195 130 L HN 0.170 nan 8.230 nan 0.000 0.428 131 K N 7.048 127.453 120.400 0.007 0.000 2.339 131 K HA 0.557 4.902 4.320 0.041 0.000 0.286 131 K C -0.750 175.819 176.600 -0.051 0.000 1.050 131 K CA -0.185 56.088 56.287 -0.023 0.000 0.956 131 K CB 0.385 32.867 32.500 -0.031 0.000 0.990 131 K HN 0.820 nan 8.250 nan 0.000 0.475 132 M N 0.566 120.104 119.600 -0.104 0.000 2.732 132 M HA 0.341 4.845 4.480 0.041 0.000 0.272 132 M C -1.327 174.750 176.300 -0.371 0.000 1.203 132 M CA -0.914 54.299 55.300 -0.145 0.000 0.841 132 M CB 2.030 34.602 32.600 -0.046 0.000 1.685 132 M HN 0.466 nan 8.290 nan 0.000 0.492 133 T N 0.157 114.490 114.554 -0.367 0.000 2.773 133 T HA 0.979 5.354 4.350 0.041 0.000 0.278 133 T C -1.052 173.526 174.700 -0.203 0.000 1.011 133 T CA 0.423 62.149 62.100 -0.622 0.000 1.014 133 T CB 1.679 70.212 68.868 -0.559 0.000 1.293 133 T HN 1.400 nan 8.240 nan 0.000 0.554 134 S N -0.516 115.167 115.700 -0.027 0.000 2.663 134 S HA 0.319 4.814 4.470 0.041 0.000 0.264 134 S C -1.499 173.198 174.600 0.162 0.000 1.112 134 S CA -1.015 57.256 58.200 0.119 0.000 0.823 134 S CB 0.103 63.428 63.200 0.209 0.000 1.111 134 S HN 0.922 nan 8.310 nan 0.000 0.476 135 W N 1.432 122.629 121.300 -0.171 0.000 2.231 135 W HA 0.162 4.847 4.660 0.041 0.000 0.341 135 W C 1.353 177.790 176.519 -0.137 0.000 1.298 135 W CA 0.929 58.129 57.345 -0.243 0.000 1.266 135 W CB 0.919 30.013 29.460 -0.611 0.000 1.172 135 W HN 0.926 nan 8.180 nan 0.000 0.568 136 S N 2.286 117.472 115.700 -0.856 0.000 2.402 136 S HA -0.251 4.244 4.470 0.041 0.000 0.233 136 S C 2.225 176.511 174.600 -0.523 0.000 1.030 136 S CA 2.165 60.008 58.200 -0.595 0.000 1.003 136 S CB -0.235 62.560 63.200 -0.674 0.000 0.813 136 S HN 0.628 nan 8.310 nan 0.000 0.477 137 S N 0.387 115.819 115.700 -0.448 0.000 2.447 137 S HA 0.009 4.503 4.470 0.041 0.000 0.233 137 S C 1.498 176.010 174.600 -0.147 0.000 1.006 137 S CA 0.741 58.853 58.200 -0.146 0.000 0.957 137 S CB -0.411 62.890 63.200 0.169 0.000 0.773 137 S HN 0.405 nan 8.310 nan 0.000 0.507 138 L N 1.485 122.548 121.223 -0.266 0.000 2.554 138 L HA 0.309 4.673 4.340 0.041 0.000 0.226 138 L C 2.355 179.031 176.870 -0.324 0.000 1.137 138 L CA 0.830 55.512 54.840 -0.263 0.000 0.863 138 L CB -0.576 41.253 42.059 -0.382 0.000 0.985 138 L HN 0.327 nan 8.230 nan 0.000 0.451 139 K N 0.442 120.463 120.400 -0.631 0.000 2.034 139 K HA -0.309 4.036 4.320 0.041 0.000 0.214 139 K C 2.344 178.602 176.600 -0.570 0.000 1.051 139 K CA 1.965 57.577 56.287 -1.125 0.000 0.931 139 K CB -0.008 31.619 32.500 -1.455 0.000 0.715 139 K HN 0.115 nan 8.250 nan 0.000 0.446 140 R N 1.278 121.574 120.500 -0.340 0.000 2.097 140 R HA -0.194 4.170 4.340 0.041 0.000 0.236 140 R C 2.157 178.404 176.300 -0.088 0.000 1.135 140 R CA 2.441 58.436 56.100 -0.175 0.000 0.934 140 R CB -0.623 29.614 30.300 -0.105 0.000 0.846 140 R HN 0.446 nan 8.270 nan 0.000 0.431 141 E N -0.053 120.136 120.200 -0.018 0.000 2.077 141 E HA -0.185 4.190 4.350 0.041 0.000 0.193 141 E C 2.031 178.657 176.600 0.044 0.000 0.989 141 E CA 1.562 57.997 56.400 0.058 0.000 0.800 141 E CB -0.126 29.687 29.700 0.189 0.000 0.746 141 E HN 0.474 nan 8.360 nan 0.000 0.452 142 L N 0.371 121.604 121.223 0.017 0.000 2.083 142 L HA -0.158 4.207 4.340 0.041 0.000 0.209 142 L C 2.626 179.528 176.870 0.053 0.000 1.083 142 L CA 1.466 56.344 54.840 0.064 0.000 0.752 142 L CB -0.510 41.632 42.059 0.138 0.000 0.899 142 L HN 0.216 nan 8.230 nan 0.000 0.433 143 T N 0.353 114.900 114.554 -0.011 0.000 2.708 143 T HA -0.145 4.229 4.350 0.041 0.000 0.266 143 T C 1.909 176.616 174.700 0.011 0.000 1.037 143 T CA 1.227 63.330 62.100 0.004 0.000 1.146 143 T CB -0.232 68.604 68.868 -0.053 0.000 0.865 143 T HN 0.209 nan 8.240 nan 0.000 0.435 144 L N 0.647 121.871 121.223 0.001 0.000 2.291 144 L HA 0.095 4.459 4.340 0.041 0.000 0.214 144 L C 2.755 179.637 176.870 0.020 0.000 1.120 144 L CA 0.638 55.483 54.840 0.008 0.000 0.799 144 L CB -0.483 41.579 42.059 0.004 0.000 0.925 144 L HN 0.215 nan 8.230 nan 0.000 0.446 145 A N -0.361 122.477 122.820 0.031 0.000 2.169 145 A HA 0.298 4.642 4.320 0.041 0.000 0.212 145 A C 1.731 179.334 177.584 0.032 0.000 1.153 145 A CA 0.860 52.917 52.037 0.034 0.000 0.756 145 A CB -0.228 18.801 19.000 0.048 0.000 0.813 145 A HN 0.484 nan 8.150 nan 0.000 0.471 146 G N -2.279 106.543 108.800 0.036 0.000 2.138 146 G HA2 0.204 4.188 3.960 0.041 0.000 0.193 146 G HA3 0.204 4.188 3.960 0.041 0.000 0.193 146 G C 0.290 175.218 174.900 0.047 0.000 0.998 146 G CA 0.132 45.254 45.100 0.036 0.000 0.668 146 G HN 1.405 nan 8.290 nan 0.000 0.516 147 A N -0.326 122.535 122.820 0.067 0.000 2.304 147 A HA 0.727 5.072 4.320 0.041 0.000 0.271 147 A C 0.614 178.260 177.584 0.103 0.000 1.091 147 A CA 0.483 52.573 52.037 0.088 0.000 0.812 147 A CB 0.594 19.672 19.000 0.130 0.000 1.056 147 A HN 0.761 nan 8.150 nan 0.000 0.489 148 Q N 1.119 120.971 119.800 0.086 0.000 2.571 148 Q HA 0.241 4.606 4.340 0.041 0.000 0.222 148 Q C -1.304 174.756 176.000 0.100 0.000 1.167 148 Q CA -0.251 55.600 55.803 0.081 0.000 0.966 148 Q CB 0.248 29.008 28.738 0.036 0.000 1.274 148 Q HN 0.671 nan 8.270 nan 0.000 0.552 149 W N 5.045 126.331 121.300 -0.023 0.000 2.316 149 W HA 0.441 5.126 4.660 0.041 0.000 0.311 149 W C -0.764 175.731 176.519 -0.039 0.000 1.217 149 W CA -0.318 57.006 57.345 -0.035 0.000 1.199 149 W CB 0.798 30.232 29.460 -0.043 0.000 1.202 149 W HN 0.387 nan 8.180 nan 0.000 0.528 150 V N 2.913 122.453 119.914 -0.625 0.000 3.040 150 V HA 0.446 4.591 4.120 0.041 0.000 0.312 150 V C -1.060 174.363 176.094 -1.118 0.000 1.115 150 V CA -1.054 60.914 62.300 -0.553 0.000 0.998 150 V CB 2.001 33.649 31.823 -0.291 0.000 1.042 150 V HN 0.463 nan 8.190 nan 0.000 0.433 151 D N 1.896 121.940 120.400 -0.593 0.000 2.524 151 D HA 0.419 5.084 4.640 0.041 0.000 0.222 151 D C -0.206 175.928 176.300 -0.277 0.000 1.142 151 D CA 0.244 53.976 54.000 -0.447 0.000 0.973 151 D CB 0.072 40.838 40.800 -0.057 0.000 1.025 151 D HN 0.790 nan 8.370 nan 0.000 0.519 152 E N 1.129 121.139 120.200 -0.317 0.000 2.367 152 E HA 0.119 4.494 4.350 0.041 0.000 0.273 152 E C 0.461 176.972 176.600 -0.149 0.000 0.903 152 E CA -0.683 55.602 56.400 -0.193 0.000 0.764 152 E CB 2.147 31.739 29.700 -0.180 0.000 1.252 152 E HN 0.264 nan 8.360 nan 0.000 0.446 153 E N 0.643 120.790 120.200 -0.089 0.000 2.049 153 E HA -0.177 4.198 4.350 0.041 0.000 0.198 153 E C -0.106 176.474 176.600 -0.033 0.000 1.007 153 E CA 1.173 57.543 56.400 -0.050 0.000 0.809 153 E CB 0.232 29.915 29.700 -0.028 0.000 0.749 153 E HN 0.299 nan 8.360 nan 0.000 0.450 154 C N 0.475 119.754 119.300 -0.035 0.000 2.716 154 C HA 0.504 4.989 4.460 0.041 0.000 0.366 154 C C -1.198 173.766 174.990 -0.043 0.000 1.073 154 C CA -0.963 58.054 59.018 -0.001 0.000 1.260 154 C CB 0.739 28.502 27.740 0.037 0.000 1.755 154 C HN 0.153 nan 8.230 nan 0.000 0.475 155 V N 5.615 125.497 119.914 -0.053 0.000 2.459 155 V HA 0.665 4.810 4.120 0.041 0.000 0.295 155 V C 0.212 176.271 176.094 -0.057 0.000 1.029 155 V CA -0.169 62.086 62.300 -0.075 0.000 0.874 155 V CB 2.101 33.850 31.823 -0.123 0.000 0.985 155 V HN 0.890 nan 8.190 nan 0.000 0.438 156 T N 3.391 117.908 114.554 -0.062 0.000 2.812 156 T HA 0.599 4.973 4.350 0.041 0.000 0.282 156 T C -1.102 173.568 174.700 -0.052 0.000 0.990 156 T CA -0.396 61.663 62.100 -0.068 0.000 0.960 156 T CB 1.401 70.220 68.868 -0.081 0.000 0.948 156 T HN 0.832 nan 8.240 nan 0.000 0.438 157 D N 1.676 122.048 120.400 -0.046 0.000 2.990 157 D HA 0.306 4.971 4.640 0.041 0.000 0.227 157 D C -0.420 175.873 176.300 -0.013 0.000 1.249 157 D CA -0.682 53.306 54.000 -0.020 0.000 0.891 157 D CB 0.941 41.736 40.800 -0.007 0.000 1.647 157 D HN 0.441 nan 8.370 nan 0.000 0.530 158 K N 2.330 122.733 120.400 0.004 0.000 3.069 158 K HA -0.165 4.180 4.320 0.041 0.000 0.267 158 K C 0.793 177.300 176.600 -0.154 0.000 1.082 158 K CA 0.715 57.010 56.287 0.013 0.000 0.782 158 K CB -1.694 30.853 32.500 0.078 0.000 1.230 158 K HN 0.961 nan 8.250 nan 0.000 0.488 159 G N -0.694 107.903 108.800 -0.338 0.000 2.198 159 G HA2 -0.310 3.675 3.960 0.041 0.000 0.260 159 G HA3 -0.310 3.675 3.960 0.041 0.000 0.260 159 G C 0.049 174.722 174.900 -0.378 0.000 1.025 159 G CA 0.250 44.861 45.100 -0.814 0.000 0.769 159 G HN 0.262 nan 8.290 nan 0.000 0.507 160 V N 0.594 120.416 119.914 -0.154 0.000 2.357 160 V HA 0.532 4.676 4.120 0.041 0.000 0.284 160 V C 0.489 176.551 176.094 -0.053 0.000 1.018 160 V CA -0.848 61.426 62.300 -0.044 0.000 0.841 160 V CB 1.823 33.676 31.823 0.051 0.000 0.991 160 V HN 0.243 nan 8.190 nan 0.000 0.437 161 V N 4.896 124.775 119.914 -0.058 0.000 2.394 161 V HA 0.607 4.752 4.120 0.041 0.000 0.282 161 V C 0.428 176.594 176.094 0.119 0.000 1.031 161 V CA -0.264 62.010 62.300 -0.043 0.000 0.881 161 V CB 1.635 33.332 31.823 -0.210 0.000 0.982 161 V HN 1.012 nan 8.190 nan 0.000 0.451 162 T N 1.322 115.941 114.554 0.109 0.000 2.893 162 T HA 0.804 5.178 4.350 0.041 0.000 0.291 162 T C -0.418 174.337 174.700 0.092 0.000 1.028 162 T CA -0.688 61.479 62.100 0.113 0.000 0.995 162 T CB 1.997 70.868 68.868 0.004 0.000 1.051 162 T HN 0.500 nan 8.240 nan 0.000 0.470 163 S N -0.247 115.447 115.700 -0.010 0.000 2.651 163 S HA 0.500 4.995 4.470 0.041 0.000 0.279 163 S C 0.663 175.184 174.600 -0.132 0.000 1.148 163 S CA -1.061 57.084 58.200 -0.091 0.000 0.837 163 S CB 2.314 65.420 63.200 -0.157 0.000 1.138 163 S HN 0.789 nan 8.310 nan 0.000 0.478 164 R N 0.749 121.203 120.500 -0.076 0.000 2.146 164 R HA 0.266 4.630 4.340 0.041 0.000 0.206 164 R C 0.133 176.515 176.300 0.137 0.000 1.049 164 R CA 0.506 56.622 56.100 0.027 0.000 1.029 164 R CB 0.079 30.392 30.300 0.023 0.000 0.949 164 R HN 0.611 nan 8.270 nan 0.000 0.471 165 K N -1.405 119.027 120.400 0.054 0.000 2.615 165 K HA 0.291 4.635 4.320 0.041 0.000 0.291 165 K C -2.797 173.792 176.600 -0.019 0.000 1.017 165 K CA -1.705 54.637 56.287 0.091 0.000 0.882 165 K CB 1.745 34.424 32.500 0.298 0.000 1.522 165 K HN -0.360 nan 8.250 nan 0.000 0.412 166 P HA -0.196 nan 4.420 nan 0.000 0.217 166 P C 0.333 177.631 177.300 -0.003 0.000 1.148 166 P CA 1.461 64.541 63.100 -0.034 0.000 0.834 166 P CB 0.052 31.733 31.700 -0.032 0.000 0.783 167 D N -0.918 119.494 120.400 0.021 0.000 2.221 167 D HA -0.139 4.526 4.640 0.041 0.000 0.204 167 D C 1.115 177.427 176.300 0.021 0.000 0.982 167 D CA 1.075 55.091 54.000 0.026 0.000 0.857 167 D CB -0.581 40.242 40.800 0.038 0.000 0.934 167 D HN 0.213 nan 8.370 nan 0.000 0.475 168 D N -0.443 119.964 120.400 0.012 0.000 2.349 168 D HA 0.018 4.683 4.640 0.041 0.000 0.224 168 D C 2.181 178.514 176.300 0.055 0.000 1.029 168 D CA -0.069 53.942 54.000 0.019 0.000 0.879 168 D CB 0.069 40.865 40.800 -0.007 0.000 0.906 168 D HN 0.261 nan 8.370 nan 0.000 0.528 169 L N 0.974 122.222 121.223 0.042 0.000 2.013 169 L HA -0.165 4.199 4.340 0.041 0.000 0.212 169 L C -0.408 176.540 176.870 0.130 0.000 1.073 169 L CA 1.627 56.527 54.840 0.100 0.000 0.753 169 L CB -1.481 40.615 42.059 0.060 0.000 0.890 169 L HN 0.050 nan 8.230 nan 0.000 0.432 170 P HA -0.228 nan 4.420 nan 0.000 0.215 170 P C 1.363 178.697 177.300 0.057 0.000 1.157 170 P CA 2.055 65.189 63.100 0.057 0.000 0.874 170 P CB -0.030 31.692 31.700 0.036 0.000 0.790 171 A N -1.581 121.278 122.820 0.064 0.000 1.897 171 A HA -0.157 4.188 4.320 0.041 0.000 0.215 171 A C 2.115 179.741 177.584 0.070 0.000 1.181 171 A CA 1.091 53.157 52.037 0.048 0.000 0.620 171 A CB -1.772 17.250 19.000 0.036 0.000 0.821 171 A HN 0.114 nan 8.150 nan 0.000 0.443 172 F N 1.830 121.754 119.950 -0.044 0.000 2.065 172 F HA -0.265 4.276 4.527 0.022 0.000 0.298 172 F C 2.088 177.849 175.800 -0.064 0.000 1.112 172 F CA 2.241 60.207 58.000 -0.057 0.000 1.212 172 F CB -0.294 38.682 39.000 -0.040 0.000 0.975 172 F HN 0.220 nan 8.300 nan 0.000 0.476 173 N N 0.698 119.429 118.700 0.051 0.000 2.104 173 N HA -0.222 4.543 4.740 0.041 0.000 0.190 173 N C 1.956 177.397 175.510 -0.115 0.000 1.024 173 N CA 1.500 54.519 53.050 -0.052 0.000 0.853 173 N CB -0.609 37.913 38.487 0.057 0.000 1.008 173 N HN 0.389 nan 8.380 nan 0.000 0.424 174 K N 0.982 121.340 120.400 -0.071 0.000 2.057 174 K HA -0.141 4.203 4.320 0.041 0.000 0.207 174 K C 1.864 178.384 176.600 -0.133 0.000 1.049 174 K CA 1.317 57.558 56.287 -0.076 0.000 0.931 174 K CB 0.061 32.537 32.500 -0.041 0.000 0.714 174 K HN -0.111 nan 8.250 nan 0.000 0.440 175 K N 1.303 121.592 120.400 -0.184 0.000 2.062 175 K HA -0.066 4.279 4.320 0.041 0.000 0.205 175 K C 1.955 178.332 176.600 -0.372 0.000 1.051 175 K CA 1.359 57.506 56.287 -0.232 0.000 0.941 175 K CB -0.244 32.132 32.500 -0.207 0.000 0.719 175 K HN 0.404 nan 8.250 nan 0.000 0.440 176 I N -1.325 118.907 120.570 -0.563 0.000 2.361 176 I HA -0.173 4.021 4.170 0.041 0.000 0.251 176 I C 1.842 177.554 176.117 -0.675 0.000 1.133 176 I CA 1.375 62.148 61.300 -0.878 0.000 1.413 176 I CB -0.659 36.705 38.000 -1.059 0.000 1.073 176 I HN -0.031 nan 8.210 nan 0.000 0.424 177 V N 1.333 121.072 119.914 -0.293 0.000 2.427 177 V HA -0.193 3.951 4.120 0.041 0.000 0.248 177 V C 2.457 178.513 176.094 -0.064 0.000 1.051 177 V CA 1.872 64.123 62.300 -0.081 0.000 1.048 177 V CB -1.241 30.568 31.823 -0.023 0.000 0.666 177 V HN 0.723 nan 8.190 nan 0.000 0.456 178 E N -0.201 119.931 120.200 -0.113 0.000 2.216 178 E HA -0.122 4.253 4.350 0.041 0.000 0.192 178 E C 1.928 178.490 176.600 -0.063 0.000 0.988 178 E CA 0.968 57.328 56.400 -0.067 0.000 0.834 178 E CB -0.300 29.363 29.700 -0.062 0.000 0.772 178 E HN 0.571 nan 8.360 nan 0.000 0.479 179 E N 0.611 120.716 120.200 -0.159 0.000 2.076 179 E HA -0.055 4.320 4.350 0.041 0.000 0.190 179 E C 1.758 178.376 176.600 0.031 0.000 0.979 179 E CA 0.628 56.959 56.400 -0.115 0.000 0.807 179 E CB -0.214 29.322 29.700 -0.273 0.000 0.761 179 E HN 0.303 nan 8.360 nan 0.000 0.454 180 F N 1.270 121.215 119.950 -0.008 0.000 2.293 180 F HA -0.008 4.534 4.527 0.026 0.000 0.300 180 F C 2.322 178.134 175.800 0.020 0.000 1.086 180 F CA 0.493 58.499 58.000 0.010 0.000 1.375 180 F CB -1.113 37.883 39.000 -0.007 0.000 1.045 180 F HN -0.027 nan 8.300 nan 0.000 0.516 181 A N 0.480 123.404 122.820 0.173 0.000 1.898 181 A HA -0.179 4.166 4.320 0.041 0.000 0.216 181 A C 2.212 179.841 177.584 0.074 0.000 1.181 181 A CA 1.592 53.688 52.037 0.099 0.000 0.620 181 A CB -0.685 18.349 19.000 0.055 0.000 0.819 181 A HN 0.508 nan 8.150 nan 0.000 0.442 182 E N -0.691 119.553 120.200 0.074 0.000 2.005 182 E HA 0.328 4.702 4.350 0.041 0.000 0.191 182 E C 1.128 177.738 176.600 0.016 0.000 0.987 182 E CA 0.341 56.760 56.400 0.031 0.000 0.814 182 E CB -0.868 28.839 29.700 0.013 0.000 0.772 182 E HN 1.075 nan 8.360 nan 0.000 0.453 183 G N 1.543 110.389 108.800 0.077 0.000 2.733 183 G HA2 -0.159 3.826 3.960 0.041 0.000 0.686 183 G HA3 -0.159 3.826 3.960 0.041 0.000 0.686 183 G C -0.768 174.068 174.900 -0.107 0.000 1.373 183 G CA -0.247 44.895 45.100 0.070 0.000 0.838 183 G HN 0.686 nan 8.290 nan 0.000 0.588 184 D N -0.628 119.762 120.400 -0.017 0.000 4.201 184 D HA -0.138 4.527 4.640 0.041 0.000 0.238 184 D C 0.510 176.667 176.300 -0.238 0.000 1.070 184 D CA 1.545 55.499 54.000 -0.077 0.000 1.208 184 D CB -0.939 39.815 40.800 -0.077 0.000 0.825 184 D HN 0.919 nan 8.370 nan 0.000 0.404 185 H N -0.169 118.863 119.070 -0.062 0.000 2.674 185 H HA 0.231 4.811 4.556 0.040 0.000 0.274 185 H C 1.769 177.026 175.328 -0.119 0.000 1.121 185 H CA 0.599 56.600 56.048 -0.078 0.000 1.132 185 H CB 0.595 30.311 29.762 -0.077 0.000 1.606 185 H HN 0.287 nan 8.280 nan 0.000 0.558 186 S N -0.326 115.347 115.700 -0.044 0.000 2.469 186 S HA -0.207 4.287 4.470 0.041 0.000 0.238 186 S C 2.079 176.644 174.600 -0.058 0.000 0.998 186 S CA 1.102 59.250 58.200 -0.086 0.000 0.957 186 S CB -0.258 62.897 63.200 -0.076 0.000 0.764 186 S HN 0.469 nan 8.310 nan 0.000 0.514 187 S N 1.708 117.381 115.700 -0.045 0.000 2.414 187 S HA 0.086 4.581 4.470 0.041 0.000 0.227 187 S C 2.078 176.668 174.600 -0.016 0.000 1.022 187 S CA 0.550 58.730 58.200 -0.033 0.000 0.958 187 S CB -0.734 62.442 63.200 -0.041 0.000 0.797 187 S HN 0.769 nan 8.310 nan 0.000 0.493 188 R N 1.591 122.090 120.500 -0.002 0.000 2.240 188 R HA 0.313 4.678 4.340 0.041 0.000 0.203 188 R C 1.770 178.080 176.300 0.017 0.000 1.011 188 R CA 0.698 56.812 56.100 0.024 0.000 1.007 188 R CB -0.887 29.459 30.300 0.076 0.000 0.911 188 R HN 0.654 nan 8.270 nan 0.000 0.468 189 R N 0.587 121.074 120.500 -0.021 0.000 2.791 189 R HA 0.275 4.640 4.340 0.041 0.000 0.357 189 R C 0.253 176.549 176.300 -0.008 0.000 1.173 189 R CA 0.359 56.441 56.100 -0.030 0.000 1.060 189 R CB 0.679 30.842 30.300 -0.228 0.000 1.406 189 R HN 0.454 nan 8.270 nan 0.000 0.580 190 K N 0.000 120.404 120.400 0.006 0.000 2.780 190 K HA 0.000 4.345 4.320 0.041 0.000 0.191 190 K CA 0.000 56.294 56.287 0.011 0.000 0.838 190 K CB 0.000 32.500 32.500 0.000 0.000 1.064 190 K HN 0.000 nan 8.250 nan 0.000 0.543