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 1uan_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDLLVVAPH PDDGELGCGG TLARAKAEGL STGILDLTRG EMGSKGTPEE DATA SEQUENCE REKEVAEASR ILGLDFRGNL GFPDGGLADV PEQRLKLAQA LRRLRPRVVF DATA SEQUENCE APLEADRHPD HTAASRLAVA AVHLAGLRKA PLEGEPFRVE RLFFYPGNHP DATA SEQUENCE FAPSFLVKIS AFIDQWEAAV LAYRSQFXXX XXXXXVGPKG VEARKAMRRY DATA SEQUENCE WGNYLGVDYA EPFVSPLPVL YVPWSRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.180 176.300 -0.201 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.255 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.183 0.000 1.302 2 L N 1.518 122.619 121.223 -0.205 0.000 2.333 2 L HA 0.571 4.911 4.340 0.001 0.000 0.269 2 L C 0.171 176.970 176.870 -0.119 0.000 1.010 2 L CA -0.748 54.004 54.840 -0.146 0.000 0.818 2 L CB 1.898 43.864 42.059 -0.155 0.000 1.306 2 L HN 0.872 nan 8.230 nan 0.000 0.430 3 D N 0.957 121.298 120.400 -0.098 0.000 2.234 3 D HA 0.058 4.699 4.640 0.001 0.000 0.205 3 D C -0.142 176.080 176.300 -0.131 0.000 0.962 3 D CA 1.222 55.167 54.000 -0.091 0.000 0.855 3 D CB 0.805 41.560 40.800 -0.075 0.000 0.951 3 D HN 0.058 nan 8.370 nan 0.000 0.500 4 L N 0.769 121.894 121.223 -0.163 0.000 2.562 4 L HA 0.388 4.728 4.340 0.001 0.000 0.266 4 L C -2.034 174.697 176.870 -0.231 0.000 0.949 4 L CA -0.819 53.861 54.840 -0.266 0.000 0.879 4 L CB 2.036 43.904 42.059 -0.318 0.000 1.278 4 L HN -0.246 nan 8.230 nan 0.000 0.404 5 L N 5.610 126.683 121.223 -0.251 0.000 2.365 5 L HA 0.803 5.143 4.340 0.001 0.000 0.273 5 L C -1.321 175.454 176.870 -0.158 0.000 1.000 5 L CA -0.427 54.323 54.840 -0.150 0.000 0.819 5 L CB 2.228 44.229 42.059 -0.097 0.000 1.284 5 L HN 0.401 nan 8.230 nan 0.000 0.418 6 V N 5.697 125.579 119.914 -0.054 0.000 2.350 6 V HA 0.412 4.532 4.120 0.001 0.000 0.276 6 V C -0.213 175.938 176.094 0.095 0.000 1.028 6 V CA -0.689 61.646 62.300 0.059 0.000 0.860 6 V CB 1.540 33.400 31.823 0.063 0.000 0.990 6 V HN 0.539 nan 8.190 nan 0.000 0.453 7 V N 4.858 124.859 119.914 0.145 0.000 2.432 7 V HA 0.746 4.867 4.120 0.001 0.000 0.275 7 V C 0.510 176.704 176.094 0.166 0.000 1.043 7 V CA -0.095 62.276 62.300 0.118 0.000 0.925 7 V CB 1.179 33.058 31.823 0.093 0.000 0.985 7 V HN 0.993 nan 8.190 nan 0.000 0.466 8 A N 7.251 130.115 122.820 0.073 0.000 2.401 8 A HA 0.872 5.193 4.320 0.001 0.000 0.310 8 A C -1.949 175.555 177.584 -0.133 0.000 1.075 8 A CA -1.610 50.443 52.037 0.027 0.000 0.746 8 A CB 1.945 20.956 19.000 0.018 0.000 1.277 8 A HN 0.550 nan 8.150 nan 0.000 0.425 9 P HA -0.025 nan 4.420 nan 0.000 0.217 9 P C -0.027 177.095 177.300 -0.296 0.000 1.154 9 P CA 1.472 64.330 63.100 -0.403 0.000 0.841 9 P CB -0.025 31.214 31.700 -0.768 0.000 0.788 10 H N -3.243 115.767 119.070 -0.101 0.000 2.980 10 H HA 0.502 5.059 4.556 0.001 0.000 0.367 10 H C -3.083 172.211 175.328 -0.057 0.000 1.206 10 H CA -3.042 52.972 56.048 -0.055 0.000 1.126 10 H CB 0.145 29.888 29.762 -0.031 0.000 1.838 10 H HN -0.238 nan 8.280 nan 0.000 0.552 11 P HA 0.002 nan 4.420 nan 0.000 0.268 11 P C 0.389 177.559 177.300 -0.216 0.000 1.205 11 P CA 1.185 64.295 63.100 0.016 0.000 0.771 11 P CB 0.527 32.308 31.700 0.135 0.000 0.858 12 D N 0.372 120.521 120.400 -0.418 0.000 1.921 12 D HA -0.210 4.430 4.640 0.001 0.000 0.182 12 D C 0.550 176.739 176.300 -0.184 0.000 1.254 12 D CA 1.590 55.159 54.000 -0.718 0.000 1.227 12 D CB -2.421 37.624 40.800 -1.259 0.000 1.296 12 D HN 0.399 nan 8.370 nan 0.000 0.577 13 D N 0.109 120.472 120.400 -0.063 0.000 2.123 13 D HA 0.155 4.796 4.640 0.001 0.000 0.200 13 D C 2.313 178.653 176.300 0.067 0.000 0.976 13 D CA 2.537 56.568 54.000 0.052 0.000 0.831 13 D CB -0.596 40.158 40.800 -0.076 0.000 0.974 13 D HN 0.519 nan 8.370 nan 0.000 0.469 14 G N -0.082 108.714 108.800 -0.006 0.000 2.402 14 G HA2 -0.248 3.712 3.960 0.001 0.000 0.216 14 G HA3 -0.248 3.712 3.960 0.001 0.000 0.216 14 G C 1.534 176.396 174.900 -0.064 0.000 1.162 14 G CA 0.668 45.713 45.100 -0.092 0.000 0.777 14 G HN 0.215 nan 8.290 nan 0.000 0.539 15 E N -0.145 120.062 120.200 0.013 0.000 2.051 15 E HA -0.070 4.281 4.350 0.001 0.000 0.192 15 E C 2.316 178.999 176.600 0.138 0.000 0.991 15 E CA 0.580 57.017 56.400 0.060 0.000 0.799 15 E CB -0.359 29.372 29.700 0.051 0.000 0.748 15 E HN 0.305 nan 8.360 nan 0.000 0.449 16 L N 0.247 121.546 121.223 0.127 0.000 2.013 16 L HA -0.125 4.215 4.340 0.001 0.000 0.212 16 L C 2.121 179.230 176.870 0.399 0.000 1.073 16 L CA 2.364 57.373 54.840 0.281 0.000 0.753 16 L CB -0.879 41.311 42.059 0.218 0.000 0.890 16 L HN 0.231 nan 8.230 nan 0.000 0.432 17 G N -2.837 106.055 108.800 0.153 0.000 2.430 17 G HA2 -0.133 3.828 3.960 0.001 0.000 0.216 17 G HA3 -0.133 3.828 3.960 0.001 0.000 0.216 17 G C 1.059 175.904 174.900 -0.092 0.000 1.146 17 G CA 0.864 45.958 45.100 -0.009 0.000 0.793 17 G HN 0.536 nan 8.290 nan 0.000 0.537 18 C N -0.276 119.028 119.300 0.006 0.000 4.015 18 C HA 0.391 4.851 4.460 0.001 0.000 0.323 18 C C 2.596 177.743 174.990 0.263 0.000 1.724 18 C CA -0.656 58.464 59.018 0.169 0.000 1.828 18 C CB 0.190 28.038 27.740 0.181 0.000 3.083 18 C HN 0.413 nan 8.230 nan 0.000 0.640 19 G N 1.956 110.967 108.800 0.351 0.000 2.469 19 G HA2 -0.080 3.880 3.960 0.001 0.000 0.219 19 G HA3 -0.080 3.880 3.960 0.001 0.000 0.219 19 G C 1.683 176.792 174.900 0.349 0.000 1.150 19 G CA 1.585 46.908 45.100 0.371 0.000 0.763 19 G HN 0.585 nan 8.290 nan 0.000 0.561 20 G N -0.091 108.937 108.800 0.380 0.000 2.418 20 G HA2 -0.134 3.827 3.960 0.001 0.000 0.217 20 G HA3 -0.134 3.827 3.960 0.001 0.000 0.217 20 G C 1.849 176.831 174.900 0.138 0.000 1.158 20 G CA 1.737 46.993 45.100 0.260 0.000 0.771 20 G HN 0.397 nan 8.290 nan 0.000 0.545 21 T N 1.298 115.964 114.554 0.186 0.000 2.777 21 T HA -0.001 4.349 4.350 0.001 0.000 0.266 21 T C 2.444 177.179 174.700 0.058 0.000 1.040 21 T CA 0.784 62.985 62.100 0.169 0.000 1.141 21 T CB -0.218 68.875 68.868 0.374 0.000 0.868 21 T HN 0.132 nan 8.240 nan 0.000 0.444 22 L N 0.801 122.083 121.223 0.098 0.000 2.013 22 L HA -0.198 4.142 4.340 0.001 0.000 0.212 22 L C 3.019 179.848 176.870 -0.069 0.000 1.073 22 L CA 1.531 56.381 54.840 0.016 0.000 0.753 22 L CB -0.656 41.435 42.059 0.053 0.000 0.890 22 L HN 0.260 nan 8.230 nan 0.000 0.432 23 A N -0.233 122.537 122.820 -0.083 0.000 1.902 23 A HA -0.248 4.073 4.320 0.001 0.000 0.217 23 A C 2.404 179.626 177.584 -0.604 0.000 1.181 23 A CA 1.785 53.710 52.037 -0.187 0.000 0.623 23 A CB -0.586 18.416 19.000 0.004 0.000 0.818 23 A HN 0.372 nan 8.150 nan 0.000 0.443 24 R N -0.290 119.640 120.500 -0.951 0.000 2.083 24 R HA -0.129 4.211 4.340 0.001 0.000 0.237 24 R C 2.309 178.351 176.300 -0.430 0.000 1.137 24 R CA 1.604 57.007 56.100 -1.161 0.000 0.951 24 R CB -0.478 29.416 30.300 -0.676 0.000 0.851 24 R HN 0.420 nan 8.270 nan 0.000 0.434 25 A N 1.370 124.046 122.820 -0.239 0.000 1.892 25 A HA -0.273 4.047 4.320 0.001 0.000 0.218 25 A C 2.080 179.601 177.584 -0.105 0.000 1.188 25 A CA 2.053 54.015 52.037 -0.126 0.000 0.631 25 A CB -0.586 18.355 19.000 -0.099 0.000 0.822 25 A HN 0.421 nan 8.150 nan 0.000 0.447 26 K N 0.094 120.426 120.400 -0.113 0.000 2.032 26 K HA -0.038 4.282 4.320 0.001 0.000 0.209 26 K C 1.983 178.563 176.600 -0.033 0.000 1.048 26 K CA 1.870 58.121 56.287 -0.060 0.000 0.927 26 K CB -0.599 31.875 32.500 -0.042 0.000 0.712 26 K HN 0.313 nan 8.250 nan 0.000 0.441 27 A N 1.020 123.812 122.820 -0.047 0.000 1.978 27 A HA -0.180 4.140 4.320 0.001 0.000 0.220 27 A C 1.603 179.221 177.584 0.056 0.000 1.170 27 A CA 1.885 53.959 52.037 0.062 0.000 0.636 27 A CB -0.523 18.611 19.000 0.223 0.000 0.810 27 A HN 0.586 nan 8.150 nan 0.000 0.448 28 E N -1.463 118.743 120.200 0.009 0.000 2.489 28 E HA 0.266 4.616 4.350 0.001 0.000 0.193 28 E C 0.991 177.596 176.600 0.008 0.000 1.057 28 E CA 0.263 56.675 56.400 0.021 0.000 0.866 28 E CB -0.127 29.579 29.700 0.010 0.000 0.916 28 E HN 0.765 nan 8.360 nan 0.000 0.500 29 G N 1.499 110.300 108.800 0.001 0.000 2.132 29 G HA2 -0.257 3.704 3.960 0.001 0.000 0.234 29 G HA3 -0.257 3.704 3.960 0.001 0.000 0.234 29 G C 0.191 175.083 174.900 -0.014 0.000 0.989 29 G CA -0.178 44.921 45.100 -0.001 0.000 0.676 29 G HN 0.148 nan 8.290 nan 0.000 0.522 30 L N 0.586 121.793 121.223 -0.026 0.000 2.421 30 L HA 0.628 4.968 4.340 0.001 0.000 0.263 30 L C 1.082 177.929 176.870 -0.038 0.000 1.122 30 L CA -0.377 54.441 54.840 -0.037 0.000 0.804 30 L CB 1.509 43.536 42.059 -0.052 0.000 1.150 30 L HN 0.211 nan 8.230 nan 0.000 0.457 31 S N 0.726 116.400 115.700 -0.043 0.000 2.489 31 S HA 0.437 4.907 4.470 0.001 0.000 0.277 31 S C -0.205 174.366 174.600 -0.049 0.000 1.230 31 S CA -0.585 57.592 58.200 -0.039 0.000 1.053 31 S CB 0.282 63.455 63.200 -0.045 0.000 0.955 31 S HN 0.706 nan 8.310 nan 0.000 0.488 32 T N 1.642 116.179 114.554 -0.029 0.000 2.907 32 T HA 0.880 5.231 4.350 0.001 0.000 0.292 32 T C -0.037 174.679 174.700 0.028 0.000 1.043 32 T CA -0.651 61.431 62.100 -0.031 0.000 1.003 32 T CB 1.619 70.463 68.868 -0.041 0.000 1.084 32 T HN 0.834 nan 8.240 nan 0.000 0.483 33 G N 0.526 109.350 108.800 0.040 0.000 2.677 33 G HA2 0.654 4.614 3.960 0.001 0.000 0.291 33 G HA3 0.654 4.614 3.960 0.001 0.000 0.291 33 G C -1.762 173.194 174.900 0.093 0.000 1.435 33 G CA -0.972 44.212 45.100 0.140 0.000 0.826 33 G HN 0.909 nan 8.290 nan 0.000 0.491 34 I N 0.545 121.165 120.570 0.082 0.000 2.436 34 I HA 0.377 4.548 4.170 0.001 0.000 0.289 34 I C -1.073 175.088 176.117 0.073 0.000 1.010 34 I CA -0.804 60.526 61.300 0.050 0.000 1.098 34 I CB 2.126 40.129 38.000 0.004 0.000 1.266 34 I HN 0.303 nan 8.210 nan 0.000 0.434 35 L N 6.610 127.899 121.223 0.111 0.000 2.280 35 L HA 0.489 4.829 4.340 0.001 0.000 0.287 35 L C -0.752 176.124 176.870 0.010 0.000 1.023 35 L CA -0.059 54.845 54.840 0.106 0.000 0.819 35 L CB 0.856 43.003 42.059 0.147 0.000 1.212 35 L HN 0.400 nan 8.230 nan 0.000 0.420 36 D N 4.985 125.363 120.400 -0.037 0.000 2.210 36 D HA 0.234 4.875 4.640 0.001 0.000 0.249 36 D C 1.032 177.257 176.300 -0.124 0.000 1.078 36 D CA -0.141 53.823 54.000 -0.061 0.000 0.875 36 D CB 2.113 42.887 40.800 -0.044 0.000 1.175 36 D HN 0.568 nan 8.370 nan 0.000 0.440 37 L N 0.781 121.923 121.223 -0.135 0.000 2.270 37 L HA 0.004 4.345 4.340 0.001 0.000 0.210 37 L C 1.467 178.221 176.870 -0.194 0.000 1.104 37 L CA 0.780 55.470 54.840 -0.249 0.000 0.804 37 L CB -0.102 41.903 42.059 -0.090 0.000 0.937 37 L HN 0.446 nan 8.230 nan 0.000 0.450 38 T N -4.251 110.279 114.554 -0.040 0.000 2.864 38 T HA 0.365 4.716 4.350 0.001 0.000 0.289 38 T C 0.419 175.141 174.700 0.038 0.000 1.082 38 T CA -0.765 61.356 62.100 0.036 0.000 1.009 38 T CB 2.384 71.325 68.868 0.121 0.000 1.234 38 T HN -0.154 nan 8.240 nan 0.000 0.526 39 R N -0.394 120.135 120.500 0.048 0.000 2.300 39 R HA 0.404 4.745 4.340 0.001 0.000 0.199 39 R C 1.610 177.944 176.300 0.057 0.000 0.920 39 R CA 0.875 57.000 56.100 0.042 0.000 1.046 39 R CB -0.218 30.098 30.300 0.027 0.000 0.984 39 R HN 1.125 nan 8.270 nan 0.000 0.493 40 G N 1.258 110.102 108.800 0.072 0.000 2.176 40 G HA2 -0.334 3.626 3.960 0.001 0.000 0.252 40 G HA3 -0.334 3.626 3.960 0.001 0.000 0.252 40 G C 0.371 175.271 174.900 0.000 0.000 1.024 40 G CA 0.672 45.791 45.100 0.032 0.000 0.755 40 G HN 0.420 nan 8.290 nan 0.000 0.507 41 E N -0.556 119.655 120.200 0.019 0.000 2.114 41 E HA -0.152 4.199 4.350 0.001 0.000 0.199 41 E C 2.317 178.917 176.600 0.001 0.000 1.008 41 E CA 1.606 58.013 56.400 0.012 0.000 0.810 41 E CB -0.174 29.540 29.700 0.023 0.000 0.739 41 E HN 0.643 nan 8.360 nan 0.000 0.456 42 M N -0.353 119.248 119.600 0.001 0.000 2.659 42 M HA 0.060 4.540 4.480 0.001 0.000 0.243 42 M C 1.012 177.294 176.300 -0.030 0.000 1.111 42 M CA 0.921 56.217 55.300 -0.006 0.000 1.070 42 M CB 0.324 32.930 32.600 0.009 0.000 1.525 42 M HN 0.259 nan 8.290 nan 0.000 0.517 43 G N -1.208 107.563 108.800 -0.048 0.000 2.797 43 G HA2 0.038 3.998 3.960 0.001 0.000 0.209 43 G HA3 0.038 3.998 3.960 0.001 0.000 0.209 43 G C 0.221 175.092 174.900 -0.049 0.000 1.080 43 G CA 0.043 45.106 45.100 -0.062 0.000 0.897 43 G HN 0.481 nan 8.290 nan 0.000 0.641 44 S N 0.824 116.502 115.700 -0.037 0.000 2.671 44 S HA 0.233 4.704 4.470 0.001 0.000 0.331 44 S C 0.556 175.142 174.600 -0.023 0.000 1.182 44 S CA -0.106 58.079 58.200 -0.025 0.000 1.276 44 S CB 1.069 64.265 63.200 -0.008 0.000 1.360 44 S HN 0.106 nan 8.310 nan 0.000 0.563 45 K N 2.667 123.049 120.400 -0.030 0.000 2.589 45 K HA 0.287 4.607 4.320 0.001 0.000 0.204 45 K C 0.954 177.539 176.600 -0.025 0.000 1.029 45 K CA 0.087 56.359 56.287 -0.024 0.000 1.177 45 K CB -0.114 32.373 32.500 -0.023 0.000 0.902 45 K HN 0.799 nan 8.250 nan 0.000 0.501 46 G N -1.016 107.770 108.800 -0.024 0.000 2.932 46 G HA2 0.311 4.271 3.960 0.001 0.000 0.283 46 G HA3 0.311 4.271 3.960 0.001 0.000 0.283 46 G C -0.656 174.234 174.900 -0.016 0.000 1.336 46 G CA -0.688 44.398 45.100 -0.023 0.000 1.056 46 G HN 0.182 nan 8.290 nan 0.000 0.522 47 T N -1.360 113.184 114.554 -0.017 0.000 2.904 47 T HA 0.366 4.717 4.350 0.001 0.000 0.290 47 T C -1.577 173.116 174.700 -0.012 0.000 1.018 47 T CA -1.133 60.959 62.100 -0.013 0.000 1.075 47 T CB 1.718 70.577 68.868 -0.014 0.000 0.986 47 T HN 0.110 nan 8.240 nan 0.000 0.523 48 P HA -0.170 nan 4.420 nan 0.000 0.217 48 P C 1.422 178.714 177.300 -0.014 0.000 1.148 48 P CA 1.213 64.309 63.100 -0.006 0.000 0.834 48 P CB 0.120 31.818 31.700 -0.004 0.000 0.783 49 E N 0.298 120.488 120.200 -0.017 0.000 2.072 49 E HA -0.188 4.163 4.350 0.001 0.000 0.191 49 E C 1.776 178.356 176.600 -0.032 0.000 0.985 49 E CA 1.595 57.981 56.400 -0.022 0.000 0.801 49 E CB -0.654 29.034 29.700 -0.020 0.000 0.750 49 E HN 0.261 nan 8.360 nan 0.000 0.452 50 E N -0.351 119.829 120.200 -0.033 0.000 2.170 50 E HA 0.030 4.380 4.350 0.001 0.000 0.191 50 E C 2.206 178.770 176.600 -0.060 0.000 0.981 50 E CA 0.100 56.472 56.400 -0.046 0.000 0.830 50 E CB -0.022 29.652 29.700 -0.042 0.000 0.775 50 E HN 0.090 nan 8.360 nan 0.000 0.470 51 R N 1.041 121.518 120.500 -0.040 0.000 2.117 51 R HA -0.198 4.142 4.340 0.001 0.000 0.243 51 R C 2.116 178.388 176.300 -0.046 0.000 1.143 51 R CA 1.254 57.339 56.100 -0.025 0.000 0.968 51 R CB -0.109 30.199 30.300 0.014 0.000 0.863 51 R HN 0.265 nan 8.270 nan 0.000 0.444 52 E N 0.616 120.789 120.200 -0.046 0.000 2.077 52 E HA -0.196 4.155 4.350 0.001 0.000 0.193 52 E C 1.691 178.240 176.600 -0.084 0.000 0.989 52 E CA 1.319 57.687 56.400 -0.055 0.000 0.800 52 E CB 0.178 29.852 29.700 -0.044 0.000 0.746 52 E HN 0.271 nan 8.360 nan 0.000 0.452 53 K N 0.255 120.599 120.400 -0.092 0.000 2.097 53 K HA -0.146 4.175 4.320 0.001 0.000 0.205 53 K C 2.106 178.602 176.600 -0.174 0.000 1.050 53 K CA 1.274 57.495 56.287 -0.110 0.000 0.938 53 K CB -0.059 32.386 32.500 -0.092 0.000 0.718 53 K HN 0.195 nan 8.250 nan 0.000 0.442 54 E N 0.666 120.723 120.200 -0.237 0.000 2.051 54 E HA -0.153 4.197 4.350 0.001 0.000 0.192 54 E C 2.111 178.371 176.600 -0.566 0.000 0.991 54 E CA 1.163 57.287 56.400 -0.461 0.000 0.799 54 E CB -0.070 29.293 29.700 -0.562 0.000 0.748 54 E HN 0.003 nan 8.360 nan 0.000 0.449 55 V N 1.494 121.195 119.914 -0.356 0.000 2.332 55 V HA -0.319 3.801 4.120 0.001 0.000 0.248 55 V C 2.324 178.332 176.094 -0.143 0.000 1.055 55 V CA 1.997 64.197 62.300 -0.165 0.000 1.038 55 V CB -0.759 31.045 31.823 -0.032 0.000 0.651 55 V HN 0.342 nan 8.190 nan 0.000 0.450 56 A N -0.213 122.523 122.820 -0.139 0.000 1.898 56 A HA -0.237 4.084 4.320 0.001 0.000 0.216 56 A C 2.201 179.717 177.584 -0.113 0.000 1.181 56 A CA 1.977 53.947 52.037 -0.112 0.000 0.620 56 A CB -0.501 18.442 19.000 -0.094 0.000 0.819 56 A HN 0.555 nan 8.150 nan 0.000 0.442 57 E N 0.469 120.581 120.200 -0.147 0.000 2.051 57 E HA -0.082 4.269 4.350 0.001 0.000 0.192 57 E C 2.046 178.576 176.600 -0.116 0.000 0.991 57 E CA 1.778 58.101 56.400 -0.129 0.000 0.799 57 E CB -0.585 29.025 29.700 -0.151 0.000 0.748 57 E HN 0.436 nan 8.360 nan 0.000 0.449 58 A N 0.035 122.757 122.820 -0.164 0.000 1.908 58 A HA -0.205 4.116 4.320 0.001 0.000 0.218 58 A C 2.448 180.017 177.584 -0.026 0.000 1.181 58 A CA 2.185 54.176 52.037 -0.076 0.000 0.627 58 A CB -0.882 18.098 19.000 -0.033 0.000 0.818 58 A HN 0.326 nan 8.150 nan 0.000 0.445 59 S N -0.775 114.899 115.700 -0.043 0.000 2.382 59 S HA -0.185 4.285 4.470 0.001 0.000 0.228 59 S C 2.059 176.641 174.600 -0.030 0.000 1.027 59 S CA 1.367 59.545 58.200 -0.037 0.000 0.991 59 S CB -0.361 62.799 63.200 -0.067 0.000 0.823 59 S HN 0.695 nan 8.310 nan 0.000 0.469 60 R N 1.067 121.545 120.500 -0.038 0.000 2.066 60 R HA 0.005 4.345 4.340 0.001 0.000 0.232 60 R C 2.187 178.483 176.300 -0.008 0.000 1.131 60 R CA 1.269 57.354 56.100 -0.025 0.000 0.955 60 R CB -0.444 29.836 30.300 -0.033 0.000 0.851 60 R HN 0.353 nan 8.270 nan 0.000 0.432 61 I N 1.206 121.771 120.570 -0.008 0.000 2.194 61 I HA -0.320 3.851 4.170 0.001 0.000 0.246 61 I C 2.044 178.181 176.117 0.033 0.000 1.093 61 I CA 1.395 62.703 61.300 0.012 0.000 1.355 61 I CB -0.092 37.911 38.000 0.005 0.000 1.046 61 I HN 0.241 nan 8.210 nan 0.000 0.413 62 L N 0.012 121.251 121.223 0.028 0.000 2.492 62 L HA 0.143 4.484 4.340 0.001 0.000 0.223 62 L C 1.463 178.345 176.870 0.021 0.000 1.132 62 L CA 0.549 55.411 54.840 0.037 0.000 0.850 62 L CB -0.583 41.499 42.059 0.038 0.000 0.966 62 L HN 0.503 nan 8.230 nan 0.000 0.454 63 G N 0.947 109.754 108.800 0.012 0.000 2.225 63 G HA2 -0.250 3.710 3.960 0.001 0.000 0.264 63 G HA3 -0.250 3.710 3.960 0.001 0.000 0.264 63 G C -0.123 174.777 174.900 -0.000 0.000 1.060 63 G CA -0.427 44.677 45.100 0.007 0.000 0.833 63 G HN 0.071 nan 8.290 nan 0.000 0.498 64 L N 0.642 121.862 121.223 -0.005 0.000 2.455 64 L HA 0.275 4.616 4.340 0.001 0.000 0.272 64 L C 1.478 178.352 176.870 0.006 0.000 1.174 64 L CA 0.197 55.035 54.840 -0.003 0.000 0.869 64 L CB 0.801 42.848 42.059 -0.020 0.000 1.130 64 L HN 0.184 nan 8.230 nan 0.000 0.474 65 D N 2.079 122.496 120.400 0.029 0.000 2.183 65 D HA -0.095 4.546 4.640 0.001 0.000 0.203 65 D C -0.043 176.328 176.300 0.118 0.000 0.969 65 D CA 1.242 55.274 54.000 0.053 0.000 0.842 65 D CB 0.154 40.981 40.800 0.045 0.000 0.957 65 D HN 0.318 nan 8.370 nan 0.000 0.484 66 F N 0.022 119.944 119.950 -0.047 0.000 2.561 66 F HA 0.506 5.034 4.527 0.001 0.000 0.313 66 F C -0.908 174.867 175.800 -0.042 0.000 1.126 66 F CA -1.158 56.813 58.000 -0.048 0.000 0.918 66 F CB 1.448 40.411 39.000 -0.061 0.000 1.199 66 F HN -0.460 nan 8.300 nan 0.000 0.444 67 R N 3.619 123.519 120.500 -1.000 0.000 2.513 67 R HA 0.803 5.144 4.340 0.001 0.000 0.301 67 R C -0.923 174.661 176.300 -1.192 0.000 0.968 67 R CA -0.521 55.051 56.100 -0.879 0.000 0.872 67 R CB 1.685 31.755 30.300 -0.384 0.000 1.177 67 R HN 0.954 nan 8.270 nan 0.000 0.444 68 G N 1.813 110.074 108.800 -0.898 0.000 2.725 68 G HA2 0.381 4.342 3.960 0.001 0.000 0.288 68 G HA3 0.381 4.342 3.960 0.001 0.000 0.288 68 G C -1.643 173.172 174.900 -0.143 0.000 1.399 68 G CA -0.488 44.373 45.100 -0.398 0.000 0.859 68 G HN 0.509 nan 8.290 nan 0.000 0.479 69 N N -0.176 118.476 118.700 -0.079 0.000 2.235 69 N HA 0.307 5.047 4.740 0.001 0.000 0.293 69 N C 0.393 175.832 175.510 -0.117 0.000 1.083 69 N CA -0.575 52.421 53.050 -0.092 0.000 0.801 69 N CB 2.449 40.891 38.487 -0.074 0.000 1.559 69 N HN 0.281 nan 8.380 nan 0.000 0.472 70 L N 1.544 122.618 121.223 -0.249 0.000 2.567 70 L HA 0.227 4.568 4.340 0.001 0.000 0.225 70 L C 1.389 178.086 176.870 -0.288 0.000 1.119 70 L CA 0.523 55.133 54.840 -0.383 0.000 0.871 70 L CB -0.122 41.408 42.059 -0.882 0.000 1.036 70 L HN 0.910 nan 8.230 nan 0.000 0.459 71 G N 0.534 109.235 108.800 -0.164 0.000 2.168 71 G HA2 -0.310 3.651 3.960 0.001 0.000 0.257 71 G HA3 -0.310 3.651 3.960 0.001 0.000 0.257 71 G C 0.342 175.343 174.900 0.170 0.000 0.997 71 G CA -0.158 44.947 45.100 0.008 0.000 0.708 71 G HN 0.290 nan 8.290 nan 0.000 0.520 72 F N 1.228 121.195 119.950 0.029 0.000 2.539 72 F HA 0.252 4.780 4.527 0.001 0.000 0.340 72 F C -0.869 174.951 175.800 0.033 0.000 1.185 72 F CA -1.697 56.320 58.000 0.029 0.000 1.333 72 F CB 0.386 39.403 39.000 0.028 0.000 1.152 72 F HN -0.029 nan 8.300 nan 0.000 0.602 73 P HA -0.035 nan 4.420 nan 0.000 0.271 73 P C -0.792 176.592 177.300 0.140 0.000 1.233 73 P CA -0.175 63.008 63.100 0.138 0.000 0.764 73 P CB 0.601 32.354 31.700 0.088 0.000 0.825 74 D N 3.229 123.702 120.400 0.121 0.000 2.533 74 D HA 0.083 4.723 4.640 0.001 0.000 0.236 74 D C 1.653 178.025 176.300 0.121 0.000 1.137 74 D CA 1.988 56.063 54.000 0.125 0.000 0.867 74 D CB -0.099 40.753 40.800 0.086 0.000 1.170 74 D HN 0.702 nan 8.370 nan 0.000 0.474 75 G N 2.559 111.461 108.800 0.170 0.000 2.184 75 G HA2 -0.219 3.742 3.960 0.001 0.000 0.264 75 G HA3 -0.219 3.742 3.960 0.001 0.000 0.264 75 G C 0.842 175.815 174.900 0.122 0.000 0.975 75 G CA 0.573 45.772 45.100 0.165 0.000 0.642 75 G HN 0.912 nan 8.290 nan 0.000 0.536 76 G N -0.342 108.523 108.800 0.107 0.000 3.735 76 G HA2 0.532 4.492 3.960 0.001 0.000 0.283 76 G HA3 0.532 4.492 3.960 0.001 0.000 0.283 76 G C 0.512 175.447 174.900 0.059 0.000 1.007 76 G CA -0.331 44.811 45.100 0.071 0.000 0.821 76 G HN 0.492 nan 8.290 nan 0.000 0.505 77 L N 1.481 122.758 121.223 0.090 0.000 2.490 77 L HA 0.487 4.827 4.340 0.001 0.000 0.274 77 L C 0.442 177.334 176.870 0.037 0.000 1.201 77 L CA 0.054 54.941 54.840 0.079 0.000 0.869 77 L CB 1.063 43.183 42.059 0.103 0.000 1.123 77 L HN 0.209 nan 8.230 nan 0.000 0.484 78 A N 2.215 125.033 122.820 -0.002 0.000 2.589 78 A HA 0.319 4.640 4.320 0.001 0.000 0.296 78 A C -1.116 176.453 177.584 -0.026 0.000 1.062 78 A CA -0.672 51.359 52.037 -0.010 0.000 0.686 78 A CB 1.420 20.406 19.000 -0.023 0.000 1.282 78 A HN 0.628 nan 8.150 nan 0.000 0.404 79 D N 1.615 122.011 120.400 -0.007 0.000 2.608 79 D HA 0.381 5.021 4.640 0.001 0.000 0.224 79 D C 0.088 176.377 176.300 -0.019 0.000 1.123 79 D CA 0.478 54.476 54.000 -0.004 0.000 1.030 79 D CB -0.192 40.615 40.800 0.011 0.000 1.093 79 D HN 0.779 nan 8.370 nan 0.000 0.497 80 V N 0.474 120.360 119.914 -0.046 0.000 2.919 80 V HA 0.601 4.721 4.120 0.001 0.000 0.316 80 V C -1.872 174.189 176.094 -0.054 0.000 1.077 80 V CA -1.956 60.314 62.300 -0.049 0.000 0.977 80 V CB 1.708 33.492 31.823 -0.065 0.000 1.039 80 V HN -0.056 nan 8.190 nan 0.000 0.441 81 P HA -0.138 nan 4.420 nan 0.000 0.215 81 P C 1.649 178.924 177.300 -0.042 0.000 1.157 81 P CA 1.495 64.580 63.100 -0.024 0.000 0.874 81 P CB 0.224 31.915 31.700 -0.015 0.000 0.790 82 E N -0.048 120.109 120.200 -0.072 0.000 2.049 82 E HA -0.257 4.093 4.350 0.001 0.000 0.198 82 E C 2.040 178.544 176.600 -0.160 0.000 1.007 82 E CA 1.692 58.033 56.400 -0.098 0.000 0.809 82 E CB -0.400 29.224 29.700 -0.127 0.000 0.749 82 E HN 0.375 nan 8.360 nan 0.000 0.450 83 Q N -0.369 119.260 119.800 -0.285 0.000 2.083 83 Q HA -0.073 4.268 4.340 0.001 0.000 0.198 83 Q C 2.399 178.369 176.000 -0.050 0.000 0.969 83 Q CA 0.816 56.341 55.803 -0.462 0.000 0.838 83 Q CB -0.083 28.264 28.738 -0.651 0.000 0.900 83 Q HN 0.116 nan 8.270 nan 0.000 0.436 84 R N 0.169 120.659 120.500 -0.017 0.000 2.096 84 R HA -0.165 4.175 4.340 0.001 0.000 0.240 84 R C 2.130 178.476 176.300 0.076 0.000 1.139 84 R CA 1.244 57.374 56.100 0.051 0.000 0.952 84 R CB -0.133 30.187 30.300 0.034 0.000 0.854 84 R HN 0.191 nan 8.270 nan 0.000 0.436 85 L N 0.945 122.199 121.223 0.051 0.000 2.056 85 L HA -0.157 4.184 4.340 0.001 0.000 0.207 85 L C 2.103 179.029 176.870 0.093 0.000 1.078 85 L CA 1.703 56.578 54.840 0.058 0.000 0.749 85 L CB -0.912 41.167 42.059 0.034 0.000 0.901 85 L HN 0.193 nan 8.230 nan 0.000 0.433 86 K N -0.363 120.124 120.400 0.144 0.000 2.097 86 K HA -0.156 4.165 4.320 0.001 0.000 0.205 86 K C 2.027 178.755 176.600 0.213 0.000 1.050 86 K CA 0.758 57.175 56.287 0.217 0.000 0.938 86 K CB -0.445 32.291 32.500 0.394 0.000 0.718 86 K HN 0.154 nan 8.250 nan 0.000 0.442 87 L N 1.398 122.779 121.223 0.264 0.000 2.056 87 L HA -0.024 4.317 4.340 0.001 0.000 0.207 87 L C 2.273 179.201 176.870 0.097 0.000 1.078 87 L CA 1.690 56.632 54.840 0.171 0.000 0.749 87 L CB -0.822 41.359 42.059 0.203 0.000 0.901 87 L HN 0.131 nan 8.230 nan 0.000 0.433 88 A N -1.078 121.798 122.820 0.093 0.000 1.972 88 A HA -0.274 4.047 4.320 0.001 0.000 0.219 88 A C 2.248 179.859 177.584 0.044 0.000 1.169 88 A CA 1.752 53.828 52.037 0.065 0.000 0.635 88 A CB -0.633 18.402 19.000 0.058 0.000 0.810 88 A HN 0.575 nan 8.150 nan 0.000 0.446 89 Q N -0.080 119.747 119.800 0.045 0.000 2.079 89 Q HA 0.001 4.342 4.340 0.001 0.000 0.200 89 Q C 2.055 178.051 176.000 -0.008 0.000 0.974 89 Q CA 2.132 57.947 55.803 0.021 0.000 0.840 89 Q CB -0.640 28.117 28.738 0.031 0.000 0.898 89 Q HN 0.541 nan 8.270 nan 0.000 0.430 90 A N 0.127 122.943 122.820 -0.005 0.000 1.933 90 A HA -0.109 4.212 4.320 0.001 0.000 0.218 90 A C 2.111 179.638 177.584 -0.095 0.000 1.175 90 A CA 1.326 53.331 52.037 -0.053 0.000 0.628 90 A CB -0.733 18.246 19.000 -0.035 0.000 0.814 90 A HN 0.451 nan 8.150 nan 0.000 0.444 91 L N -1.269 119.927 121.223 -0.045 0.000 2.046 91 L HA -0.182 4.159 4.340 0.001 0.000 0.208 91 L C 2.856 179.675 176.870 -0.086 0.000 1.077 91 L CA 1.469 56.283 54.840 -0.044 0.000 0.747 91 L CB -0.513 41.575 42.059 0.048 0.000 0.896 91 L HN 0.367 nan 8.230 nan 0.000 0.432 92 R N -0.208 120.269 120.500 -0.038 0.000 2.096 92 R HA -0.124 4.216 4.340 0.001 0.000 0.235 92 R C 2.467 178.669 176.300 -0.164 0.000 1.127 92 R CA 1.183 57.247 56.100 -0.061 0.000 0.968 92 R CB -0.123 30.174 30.300 -0.005 0.000 0.861 92 R HN 0.364 nan 8.270 nan 0.000 0.440 93 R N 0.123 120.527 120.500 -0.161 0.000 2.090 93 R HA -0.052 4.289 4.340 0.001 0.000 0.228 93 R C 2.073 178.192 176.300 -0.301 0.000 1.110 93 R CA 1.046 57.026 56.100 -0.200 0.000 0.973 93 R CB -0.117 30.082 30.300 -0.168 0.000 0.869 93 R HN 0.211 nan 8.270 nan 0.000 0.440 94 L N -0.131 120.880 121.223 -0.353 0.000 2.446 94 L HA 0.131 4.472 4.340 0.001 0.000 0.219 94 L C 0.466 177.050 176.870 -0.476 0.000 1.116 94 L CA 0.013 54.594 54.840 -0.432 0.000 0.844 94 L CB -0.070 41.715 42.059 -0.456 0.000 0.970 94 L HN 0.050 nan 8.230 nan 0.000 0.457 95 R N -0.128 119.973 120.500 -0.665 0.000 3.184 95 R HA -0.150 4.191 4.340 0.001 0.000 0.242 95 R C -2.253 173.554 176.300 -0.822 0.000 0.907 95 R CA -0.236 55.058 56.100 -1.344 0.000 0.618 95 R CB -1.709 27.851 30.300 -1.233 0.000 1.016 95 R HN 0.267 nan 8.270 nan 0.000 0.469 96 P HA 0.015 nan 4.420 nan 0.000 0.276 96 P C 0.004 177.368 177.300 0.106 0.000 1.235 96 P CA 0.041 63.073 63.100 -0.114 0.000 0.772 96 P CB 0.954 32.590 31.700 -0.106 0.000 0.871 97 R N 1.928 122.459 120.500 0.051 0.000 2.075 97 R HA 0.042 4.382 4.340 0.001 0.000 0.232 97 R C 0.360 176.642 176.300 -0.030 0.000 1.126 97 R CA 1.209 57.355 56.100 0.077 0.000 0.963 97 R CB 0.007 30.318 30.300 0.019 0.000 0.858 97 R HN 0.350 nan 8.270 nan 0.000 0.435 98 V N 0.827 120.678 119.914 -0.105 0.000 2.588 98 V HA 0.328 4.449 4.120 0.001 0.000 0.304 98 V C -0.664 175.280 176.094 -0.251 0.000 1.042 98 V CA -0.849 61.338 62.300 -0.189 0.000 0.877 98 V CB 2.140 33.855 31.823 -0.181 0.000 0.996 98 V HN -0.201 nan 8.190 nan 0.000 0.425 99 V N 4.718 124.496 119.914 -0.227 0.000 2.513 99 V HA 0.580 4.700 4.120 0.001 0.000 0.299 99 V C -0.830 175.240 176.094 -0.039 0.000 1.035 99 V CA -0.540 61.651 62.300 -0.181 0.000 0.889 99 V CB 1.762 33.519 31.823 -0.109 0.000 0.988 99 V HN 0.622 nan 8.190 nan 0.000 0.440 100 F N 2.654 122.586 119.950 -0.030 0.000 2.436 100 F HA 0.858 5.385 4.527 0.001 0.000 0.340 100 F C 0.459 176.349 175.800 0.151 0.000 1.113 100 F CA -1.282 56.756 58.000 0.063 0.000 1.022 100 F CB 1.613 40.713 39.000 0.167 0.000 1.128 100 F HN 0.583 nan 8.300 nan 0.000 0.466 101 A N 4.026 127.008 122.820 0.270 0.000 2.479 101 A HA 0.904 5.225 4.320 0.001 0.000 0.296 101 A C -2.957 174.625 177.584 -0.003 0.000 1.121 101 A CA -2.128 50.028 52.037 0.198 0.000 0.743 101 A CB 1.714 20.767 19.000 0.088 0.000 1.323 101 A HN 0.430 nan 8.150 nan 0.000 0.415 102 P HA 0.256 nan 4.420 nan 0.000 0.269 102 P C -0.417 176.829 177.300 -0.090 0.000 1.209 102 P CA -0.222 62.532 63.100 -0.576 0.000 0.776 102 P CB 0.345 31.844 31.700 -0.335 0.000 0.876 103 L N 2.637 123.766 121.223 -0.156 0.000 2.456 103 L HA 0.017 4.358 4.340 0.001 0.000 0.272 103 L C 1.673 178.477 176.870 -0.110 0.000 1.189 103 L CA 0.576 55.353 54.840 -0.105 0.000 0.846 103 L CB -0.404 41.583 42.059 -0.121 0.000 1.111 103 L HN 0.479 nan 8.230 nan 0.000 0.475 104 E N 2.837 122.937 120.200 -0.165 0.000 2.118 104 E HA -0.115 4.235 4.350 0.001 0.000 0.195 104 E C 0.255 176.826 176.600 -0.048 0.000 0.992 104 E CA 0.958 57.295 56.400 -0.105 0.000 0.804 104 E CB 0.084 29.697 29.700 -0.145 0.000 0.741 104 E HN 0.791 nan 8.360 nan 0.000 0.458 105 A N 1.369 124.172 122.820 -0.028 0.000 2.396 105 A HA 0.155 4.475 4.320 0.001 0.000 0.279 105 A C -0.351 177.229 177.584 -0.007 0.000 1.165 105 A CA 0.089 52.157 52.037 0.052 0.000 0.824 105 A CB 0.373 19.448 19.000 0.124 0.000 1.100 105 A HN 0.225 nan 8.150 nan 0.000 0.516 106 D N 1.100 121.402 120.400 -0.164 0.000 2.683 106 D HA 0.140 4.781 4.640 0.001 0.000 0.246 106 D C 0.724 176.639 176.300 -0.642 0.000 1.238 106 D CA -0.414 53.268 54.000 -0.531 0.000 0.759 106 D CB 1.157 41.801 40.800 -0.261 0.000 1.349 106 D HN 0.550 nan 8.370 nan 0.000 0.426 107 R N 0.593 120.649 120.500 -0.740 0.000 2.240 107 R HA 0.023 4.364 4.340 0.001 0.000 0.203 107 R C 0.719 176.984 176.300 -0.058 0.000 1.011 107 R CA 0.574 56.516 56.100 -0.262 0.000 1.007 107 R CB -0.078 30.156 30.300 -0.110 0.000 0.911 107 R HN 0.158 nan 8.270 nan 0.000 0.468 108 H N 2.493 121.474 119.070 -0.149 0.000 2.556 108 H HA 0.254 4.811 4.556 0.001 0.000 0.310 108 H C -1.867 173.516 175.328 0.091 0.000 1.057 108 H CA -3.256 52.801 56.048 0.016 0.000 1.264 108 H CB 1.969 31.793 29.762 0.103 0.000 1.404 108 H HN -0.112 nan 8.280 nan 0.000 0.462 109 P HA -0.105 nan 4.420 nan 0.000 0.222 109 P C 0.738 178.160 177.300 0.204 0.000 1.147 109 P CA 0.722 63.968 63.100 0.243 0.000 0.790 109 P CB 0.760 32.566 31.700 0.177 0.000 0.780 110 D N -0.837 119.698 120.400 0.226 0.000 2.117 110 D HA -0.167 4.474 4.640 0.001 0.000 0.197 110 D C 2.052 178.269 176.300 -0.137 0.000 0.987 110 D CA 1.066 55.041 54.000 -0.041 0.000 0.829 110 D CB -0.773 39.904 40.800 -0.204 0.000 0.961 110 D HN 0.374 nan 8.370 nan 0.000 0.460 111 H N -0.060 118.873 119.070 -0.229 0.000 2.321 111 H HA -0.064 4.492 4.556 0.001 0.000 0.300 111 H C 2.038 177.309 175.328 -0.095 0.000 1.087 111 H CA 1.599 57.544 56.048 -0.172 0.000 1.319 111 H CB -0.189 29.475 29.762 -0.163 0.000 1.379 111 H HN 0.124 nan 8.280 nan 0.000 0.501 112 T N 0.932 115.531 114.554 0.074 0.000 2.708 112 T HA -0.129 4.222 4.350 0.001 0.000 0.266 112 T C 2.353 177.067 174.700 0.024 0.000 1.037 112 T CA 1.220 63.339 62.100 0.031 0.000 1.146 112 T CB -0.407 68.482 68.868 0.036 0.000 0.865 112 T HN 0.449 nan 8.240 nan 0.000 0.435 113 A N 1.366 124.205 122.820 0.032 0.000 1.902 113 A HA 0.182 4.503 4.320 0.001 0.000 0.217 113 A C 2.646 180.253 177.584 0.038 0.000 1.181 113 A CA 1.797 53.854 52.037 0.034 0.000 0.623 113 A CB -1.093 17.932 19.000 0.042 0.000 0.818 113 A HN 0.504 nan 8.150 nan 0.000 0.443 114 A N -0.829 121.999 122.820 0.013 0.000 1.933 114 A HA -0.118 4.202 4.320 0.001 0.000 0.218 114 A C 2.453 180.076 177.584 0.065 0.000 1.175 114 A CA 2.164 54.215 52.037 0.023 0.000 0.628 114 A CB -0.967 17.992 19.000 -0.067 0.000 0.814 114 A HN 0.519 nan 8.150 nan 0.000 0.444 115 S N -0.572 115.164 115.700 0.061 0.000 2.351 115 S HA -0.206 4.264 4.470 0.001 0.000 0.220 115 S C 2.286 176.971 174.600 0.142 0.000 1.035 115 S CA 1.461 59.742 58.200 0.134 0.000 1.031 115 S CB -0.346 62.875 63.200 0.034 0.000 0.928 115 S HN 0.614 nan 8.310 nan 0.000 0.433 116 R N 0.751 121.293 120.500 0.071 0.000 2.091 116 R HA -0.029 4.311 4.340 0.001 0.000 0.238 116 R C 2.420 178.769 176.300 0.083 0.000 1.136 116 R CA 1.155 57.292 56.100 0.061 0.000 0.959 116 R CB -1.272 29.047 30.300 0.031 0.000 0.856 116 R HN 0.437 nan 8.270 nan 0.000 0.437 117 L N 0.708 121.982 121.223 0.086 0.000 2.013 117 L HA -0.232 4.109 4.340 0.001 0.000 0.212 117 L C 2.788 179.728 176.870 0.116 0.000 1.073 117 L CA 1.632 56.533 54.840 0.101 0.000 0.753 117 L CB -0.704 41.430 42.059 0.125 0.000 0.890 117 L HN 0.220 nan 8.230 nan 0.000 0.432 118 A N -0.542 122.355 122.820 0.129 0.000 1.883 118 A HA -0.180 4.141 4.320 0.001 0.000 0.217 118 A C 2.312 179.973 177.584 0.128 0.000 1.186 118 A CA 1.985 54.096 52.037 0.123 0.000 0.624 118 A CB -0.938 18.139 19.000 0.127 0.000 0.822 118 A HN 0.207 nan 8.150 nan 0.000 0.444 119 V N -0.139 119.878 119.914 0.171 0.000 2.252 119 V HA -0.308 3.813 4.120 0.001 0.000 0.249 119 V C 3.083 179.250 176.094 0.121 0.000 1.056 119 V CA 2.269 64.665 62.300 0.159 0.000 1.022 119 V CB -1.318 30.601 31.823 0.160 0.000 0.641 119 V HN 0.642 nan 8.190 nan 0.000 0.445 120 A N -0.369 122.513 122.820 0.104 0.000 1.902 120 A HA -0.083 4.238 4.320 0.001 0.000 0.217 120 A C 2.388 180.054 177.584 0.137 0.000 1.181 120 A CA 2.120 54.220 52.037 0.106 0.000 0.623 120 A CB -0.758 18.286 19.000 0.074 0.000 0.818 120 A HN 0.595 nan 8.150 nan 0.000 0.443 121 A N -0.606 122.282 122.820 0.113 0.000 1.898 121 A HA 0.031 4.352 4.320 0.001 0.000 0.216 121 A C 2.202 179.839 177.584 0.088 0.000 1.181 121 A CA 1.606 53.703 52.037 0.099 0.000 0.620 121 A CB -0.976 18.083 19.000 0.098 0.000 0.819 121 A HN 0.373 nan 8.150 nan 0.000 0.442 122 V N 0.140 120.106 119.914 0.087 0.000 2.324 122 V HA -0.335 3.786 4.120 0.001 0.000 0.250 122 V C 2.542 178.674 176.094 0.064 0.000 1.060 122 V CA 2.388 64.725 62.300 0.062 0.000 1.042 122 V CB -0.982 30.864 31.823 0.039 0.000 0.650 122 V HN 0.816 nan 8.190 nan 0.000 0.450 123 H N -0.887 118.189 119.070 0.010 0.000 2.326 123 H HA -0.135 4.421 4.556 0.001 0.000 0.301 123 H C 2.287 177.616 175.328 0.002 0.000 1.081 123 H CA 2.022 58.070 56.048 0.000 0.000 1.334 123 H CB 0.080 29.847 29.762 0.009 0.000 1.385 123 H HN 0.317 nan 8.280 nan 0.000 0.504 124 L N 1.332 122.534 121.223 -0.036 0.000 2.046 124 L HA -0.070 4.271 4.340 0.001 0.000 0.208 124 L C 2.899 179.722 176.870 -0.078 0.000 1.077 124 L CA 1.763 56.560 54.840 -0.072 0.000 0.747 124 L CB -1.064 41.019 42.059 0.040 0.000 0.896 124 L HN 0.365 nan 8.230 nan 0.000 0.432 125 A N -1.003 121.803 122.820 -0.023 0.000 2.084 125 A HA -0.123 4.197 4.320 0.001 0.000 0.221 125 A C 2.111 179.680 177.584 -0.025 0.000 1.161 125 A CA 1.592 53.634 52.037 0.008 0.000 0.653 125 A CB -1.144 17.899 19.000 0.072 0.000 0.802 125 A HN 0.498 nan 8.150 nan 0.000 0.457 126 G N -1.464 107.272 108.800 -0.107 0.000 3.088 126 G HA2 0.401 4.361 3.960 0.001 0.000 0.217 126 G HA3 0.401 4.361 3.960 0.001 0.000 0.217 126 G C 0.308 175.120 174.900 -0.146 0.000 1.159 126 G CA -0.332 44.686 45.100 -0.138 0.000 0.760 126 G HN 0.352 nan 8.290 nan 0.000 0.550 127 L N 1.003 122.132 121.223 -0.157 0.000 2.260 127 L HA 0.331 4.672 4.340 0.001 0.000 0.289 127 L C 1.735 178.561 176.870 -0.073 0.000 1.057 127 L CA -0.737 54.019 54.840 -0.139 0.000 0.811 127 L CB 1.479 43.434 42.059 -0.173 0.000 1.184 127 L HN 0.117 nan 8.230 nan 0.000 0.429 128 R N 2.034 122.500 120.500 -0.057 0.000 2.133 128 R HA -0.200 4.141 4.340 0.001 0.000 0.245 128 R C 1.254 177.538 176.300 -0.026 0.000 1.137 128 R CA 1.821 57.901 56.100 -0.034 0.000 0.947 128 R CB 0.054 30.337 30.300 -0.029 0.000 0.865 128 R HN 0.544 nan 8.270 nan 0.000 0.437 129 K N -0.204 120.180 120.400 -0.027 0.000 2.444 129 K HA 0.159 4.480 4.320 0.001 0.000 0.193 129 K C 0.222 176.813 176.600 -0.014 0.000 1.024 129 K CA -0.059 56.218 56.287 -0.017 0.000 1.077 129 K CB 0.704 33.197 32.500 -0.011 0.000 0.833 129 K HN 0.124 nan 8.250 nan 0.000 0.517 130 A N 3.313 126.119 122.820 -0.023 0.000 2.483 130 A HA 0.100 4.420 4.320 0.001 0.000 0.238 130 A C -1.916 175.666 177.584 -0.004 0.000 1.070 130 A CA -0.875 51.153 52.037 -0.015 0.000 0.770 130 A CB -0.230 18.755 19.000 -0.025 0.000 1.008 130 A HN 0.020 nan 8.150 nan 0.000 0.497 131 P HA 0.305 nan 4.420 nan 0.000 0.226 131 P C -1.001 176.303 177.300 0.008 0.000 1.783 131 P CA 0.558 63.661 63.100 0.005 0.000 0.980 131 P CB -0.469 31.236 31.700 0.008 0.000 1.967 132 L N -0.022 121.204 121.223 0.005 0.000 2.376 132 L HA 0.443 4.784 4.340 0.001 0.000 0.258 132 L C 0.547 177.419 176.870 0.003 0.000 1.013 132 L CA -1.104 53.740 54.840 0.007 0.000 0.822 132 L CB 2.468 44.532 42.059 0.009 0.000 1.388 132 L HN -0.029 nan 8.230 nan 0.000 0.413 133 E N 0.608 120.810 120.200 0.002 0.000 2.313 133 E HA 0.580 4.930 4.350 0.001 0.000 0.272 133 E C 0.113 176.709 176.600 -0.006 0.000 1.038 133 E CA -0.017 56.381 56.400 -0.003 0.000 0.863 133 E CB 1.482 31.180 29.700 -0.004 0.000 1.060 133 E HN 0.792 nan 8.360 nan 0.000 0.402 134 G N 1.754 110.549 108.800 -0.008 0.000 2.728 134 G HA2 -0.186 3.774 3.960 0.001 0.000 0.294 134 G HA3 -0.186 3.774 3.960 0.001 0.000 0.294 134 G C -0.699 174.200 174.900 -0.001 0.000 1.342 134 G CA -0.864 44.229 45.100 -0.011 0.000 0.866 134 G HN 0.464 nan 8.290 nan 0.000 0.534 135 E N 0.934 121.136 120.200 0.003 0.000 2.366 135 E HA 0.391 4.741 4.350 0.001 0.000 0.266 135 E C -1.997 174.627 176.600 0.040 0.000 1.051 135 E CA -1.314 55.096 56.400 0.018 0.000 0.884 135 E CB 0.512 30.227 29.700 0.024 0.000 1.006 135 E HN 0.291 nan 8.360 nan 0.000 0.417 136 P HA 0.045 nan 4.420 nan 0.000 0.265 136 P C -0.746 176.615 177.300 0.102 0.000 1.193 136 P CA 0.279 63.401 63.100 0.035 0.000 0.765 136 P CB 0.140 31.833 31.700 -0.012 0.000 0.823 137 F N 3.053 122.968 119.950 -0.059 0.000 2.547 137 F HA 0.449 4.976 4.527 0.001 0.000 0.316 137 F C -0.196 175.565 175.800 -0.065 0.000 1.121 137 F CA -1.017 56.946 58.000 -0.061 0.000 0.911 137 F CB 1.767 40.728 39.000 -0.066 0.000 1.179 137 F HN 0.089 nan 8.300 nan 0.000 0.443 138 R N 5.398 125.302 120.500 -0.993 0.000 2.233 138 R HA 0.442 4.782 4.340 0.001 0.000 0.334 138 R C -0.981 174.727 176.300 -0.987 0.000 1.037 138 R CA -0.809 54.846 56.100 -0.741 0.000 0.920 138 R CB 1.296 31.327 30.300 -0.448 0.000 1.137 138 R HN 0.475 nan 8.270 nan 0.000 0.492 139 V N 3.290 122.873 119.914 -0.551 0.000 2.617 139 V HA -0.122 3.998 4.120 0.001 0.000 0.304 139 V C 1.726 177.669 176.094 -0.250 0.000 1.040 139 V CA 0.745 62.895 62.300 -0.250 0.000 1.149 139 V CB 0.907 32.706 31.823 -0.041 0.000 0.914 139 V HN 0.839 nan 8.190 nan 0.000 0.487 140 E N 4.653 124.736 120.200 -0.195 0.000 2.072 140 E HA -0.008 4.343 4.350 0.001 0.000 0.190 140 E C 0.676 177.161 176.600 -0.191 0.000 0.982 140 E CA 0.722 57.019 56.400 -0.171 0.000 0.803 140 E CB 0.350 29.983 29.700 -0.112 0.000 0.755 140 E HN 0.637 nan 8.360 nan 0.000 0.453 141 R N 0.235 120.581 120.500 -0.257 0.000 2.574 141 R HA 0.404 4.744 4.340 0.001 0.000 0.288 141 R C -1.691 174.244 176.300 -0.609 0.000 1.004 141 R CA -0.817 54.983 56.100 -0.500 0.000 0.895 141 R CB 1.972 31.946 30.300 -0.544 0.000 1.191 141 R HN 0.007 nan 8.270 nan 0.000 0.444 142 L N 3.934 124.730 121.223 -0.712 0.000 2.343 142 L HA 0.601 4.941 4.340 0.001 0.000 0.278 142 L C -1.731 174.719 176.870 -0.699 0.000 0.996 142 L CA -0.382 54.114 54.840 -0.574 0.000 0.831 142 L CB 0.983 42.835 42.059 -0.345 0.000 1.232 142 L HN 0.443 nan 8.230 nan 0.000 0.413 143 F N 4.067 123.876 119.950 -0.234 0.000 2.631 143 F HA 0.678 5.205 4.527 0.001 0.000 0.328 143 F C -0.656 174.873 175.800 -0.452 0.000 1.067 143 F CA -0.898 56.987 58.000 -0.193 0.000 0.969 143 F CB 1.755 40.823 39.000 0.114 0.000 1.332 143 F HN 0.167 nan 8.300 nan 0.000 0.490 144 F N 0.540 120.669 119.950 0.298 0.000 2.540 144 F HA 0.468 4.996 4.527 0.001 0.000 0.317 144 F C -0.747 175.113 175.800 0.101 0.000 1.104 144 F CA -1.267 56.821 58.000 0.146 0.000 0.913 144 F CB 1.439 40.454 39.000 0.025 0.000 1.170 144 F HN 0.354 nan 8.300 nan 0.000 0.450 145 Y N 1.460 121.860 120.300 0.167 0.000 2.341 145 Y HA 0.763 5.313 4.550 0.001 0.000 0.337 145 Y C -3.001 172.792 175.900 -0.178 0.000 1.014 145 Y CA -3.649 54.387 58.100 -0.106 0.000 1.111 145 Y CB 0.634 39.075 38.460 -0.033 0.000 1.194 145 Y HN 0.267 nan 8.280 nan 0.000 0.462 146 P HA 0.194 nan 4.420 nan 0.000 0.271 146 P C -0.008 177.201 177.300 -0.152 0.000 1.218 146 P CA 0.213 63.068 63.100 -0.409 0.000 0.780 146 P CB 1.683 32.757 31.700 -1.044 0.000 0.901 147 G N 2.171 110.920 108.800 -0.085 0.000 3.374 147 G HA2 0.057 4.018 3.960 0.001 0.000 0.200 147 G HA3 0.057 4.018 3.960 0.001 0.000 0.200 147 G C 0.463 175.373 174.900 0.016 0.000 1.801 147 G CA -0.257 44.820 45.100 -0.039 0.000 0.842 147 G HN 0.566 nan 8.290 nan 0.000 0.688 148 N N -0.860 117.813 118.700 -0.044 0.000 2.270 148 N HA 0.155 4.895 4.740 0.001 0.000 0.198 148 N C 0.166 175.809 175.510 0.222 0.000 1.117 148 N CA -0.122 52.966 53.050 0.063 0.000 0.845 148 N CB -0.106 38.383 38.487 0.004 0.000 0.980 148 N HN 0.535 nan 8.380 nan 0.000 0.486 149 H N -0.435 118.679 119.070 0.073 0.000 2.573 149 H HA 0.402 4.959 4.556 0.001 0.000 0.351 149 H C -2.203 173.248 175.328 0.206 0.000 1.163 149 H CA -2.425 53.682 56.048 0.098 0.000 1.205 149 H CB 1.597 31.395 29.762 0.060 0.000 1.605 149 H HN 0.031 nan 8.280 nan 0.000 0.525 150 P HA -0.001 nan 4.420 nan 0.000 0.270 150 P C -1.204 176.187 177.300 0.153 0.000 1.223 150 P CA 0.275 63.433 63.100 0.096 0.000 0.785 150 P CB 0.429 32.110 31.700 -0.031 0.000 0.923 151 F N -2.023 117.967 119.950 0.067 0.000 2.693 151 F HA 0.747 5.274 4.527 0.001 0.000 0.309 151 F C -1.540 174.260 175.800 0.001 0.000 1.129 151 F CA -1.754 56.247 58.000 0.002 0.000 0.948 151 F CB 0.791 39.758 39.000 -0.055 0.000 1.315 151 F HN 0.270 nan 8.300 nan 0.000 0.447 152 A N 2.916 125.765 122.820 0.049 0.000 2.273 152 A HA 0.736 5.057 4.320 0.001 0.000 0.320 152 A C -2.681 174.909 177.584 0.009 0.000 1.358 152 A CA -1.686 50.339 52.037 -0.021 0.000 0.910 152 A CB -0.243 18.751 19.000 -0.010 0.000 1.159 152 A HN 0.534 nan 8.150 nan 0.000 0.526 153 P HA 0.183 nan 4.420 nan 0.000 0.271 153 P C 0.549 177.715 177.300 -0.223 0.000 1.216 153 P CA -0.039 62.912 63.100 -0.248 0.000 0.776 153 P CB 1.389 32.733 31.700 -0.594 0.000 0.881 154 S N 1.662 117.228 115.700 -0.223 0.000 2.395 154 S HA 0.131 4.602 4.470 0.001 0.000 0.225 154 S C 0.604 175.176 174.600 -0.046 0.000 1.027 154 S CA 0.733 58.873 58.200 -0.100 0.000 0.965 154 S CB -0.592 62.610 63.200 0.003 0.000 0.812 154 S HN 0.720 nan 8.310 nan 0.000 0.482 155 F N -1.117 118.715 119.950 -0.196 0.000 2.773 155 F HA 0.696 5.224 4.527 0.001 0.000 0.314 155 F C -1.855 173.846 175.800 -0.165 0.000 1.160 155 F CA -1.611 56.263 58.000 -0.210 0.000 0.920 155 F CB 0.868 39.712 39.000 -0.259 0.000 1.323 155 F HN -0.258 nan 8.300 nan 0.000 0.457 156 L N 2.110 123.429 121.223 0.160 0.000 2.354 156 L HA 0.815 5.156 4.340 0.001 0.000 0.269 156 L C -1.049 175.995 176.870 0.290 0.000 1.005 156 L CA -1.517 53.388 54.840 0.108 0.000 0.819 156 L CB 2.106 44.197 42.059 0.052 0.000 1.311 156 L HN 0.565 nan 8.230 nan 0.000 0.423 157 V N 1.662 121.752 119.914 0.294 0.000 2.370 157 V HA 0.235 4.355 4.120 0.001 0.000 0.283 157 V C 0.181 176.398 176.094 0.204 0.000 1.023 157 V CA -0.822 61.642 62.300 0.274 0.000 0.857 157 V CB 1.432 33.461 31.823 0.343 0.000 0.985 157 V HN 0.645 nan 8.190 nan 0.000 0.443 158 K N 5.117 125.625 120.400 0.181 0.000 2.412 158 K HA 0.235 4.556 4.320 0.001 0.000 0.284 158 K C 0.377 177.119 176.600 0.237 0.000 1.046 158 K CA 0.043 56.440 56.287 0.183 0.000 0.999 158 K CB 0.305 32.901 32.500 0.159 0.000 0.941 158 K HN 0.821 nan 8.250 nan 0.000 0.474 159 I N 1.256 121.981 120.570 0.258 0.000 3.813 159 I HA 0.144 4.315 4.170 0.001 0.000 0.323 159 I C 0.625 176.929 176.117 0.313 0.000 1.536 159 I CA -0.589 60.924 61.300 0.355 0.000 1.083 159 I CB 1.096 39.255 38.000 0.265 0.000 1.265 159 I HN 0.374 nan 8.210 nan 0.000 0.507 160 S N 2.239 118.089 115.700 0.251 0.000 2.372 160 S HA -0.240 4.231 4.470 0.001 0.000 0.227 160 S C 2.173 176.815 174.600 0.070 0.000 1.044 160 S CA 2.040 60.380 58.200 0.233 0.000 1.050 160 S CB -0.352 62.950 63.200 0.169 0.000 0.901 160 S HN 0.736 nan 8.310 nan 0.000 0.447 161 A N -0.168 122.579 122.820 -0.121 0.000 2.216 161 A HA 0.149 4.470 4.320 0.001 0.000 0.214 161 A C 1.209 178.361 177.584 -0.721 0.000 1.160 161 A CA 0.781 52.529 52.037 -0.481 0.000 0.725 161 A CB -0.553 18.003 19.000 -0.740 0.000 0.784 161 A HN 0.538 nan 8.150 nan 0.000 0.472 162 F N -2.414 117.584 119.950 0.080 0.000 2.729 162 F HA 0.258 4.786 4.527 0.001 0.000 0.315 162 F C 1.390 177.243 175.800 0.087 0.000 1.102 162 F CA -0.485 57.566 58.000 0.086 0.000 1.204 162 F CB 0.176 39.239 39.000 0.104 0.000 1.052 162 F HN 0.166 nan 8.300 nan 0.000 0.551 163 I N 0.998 121.630 120.570 0.102 0.000 2.226 163 I HA -0.263 3.907 4.170 0.001 0.000 0.245 163 I C 1.908 178.099 176.117 0.123 0.000 1.100 163 I CA 1.902 63.196 61.300 -0.010 0.000 1.374 163 I CB -0.293 37.387 38.000 -0.533 0.000 1.057 163 I HN -0.004 nan 8.210 nan 0.000 0.413 164 D N -0.145 120.296 120.400 0.069 0.000 2.144 164 D HA -0.204 4.437 4.640 0.001 0.000 0.199 164 D C 2.185 178.549 176.300 0.106 0.000 0.984 164 D CA 1.158 55.203 54.000 0.075 0.000 0.834 164 D CB -0.250 40.573 40.800 0.039 0.000 0.955 164 D HN 0.454 nan 8.370 nan 0.000 0.465 165 Q N -0.358 119.536 119.800 0.157 0.000 2.050 165 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 165 Q C 1.911 178.002 176.000 0.152 0.000 0.980 165 Q CA 1.459 57.356 55.803 0.156 0.000 0.840 165 Q CB -0.352 28.517 28.738 0.218 0.000 0.898 165 Q HN 0.422 nan 8.270 nan 0.000 0.424 166 W N 1.610 122.955 121.300 0.074 0.000 2.318 166 W HA -0.280 4.380 4.660 0.000 0.000 0.313 166 W C 1.984 178.529 176.519 0.044 0.000 1.221 166 W CA 2.129 59.508 57.345 0.056 0.000 1.266 166 W CB -0.182 29.302 29.460 0.039 0.000 1.150 166 W HN 0.194 nan 8.180 nan 0.000 0.496 167 E N -0.151 120.005 120.200 -0.074 0.000 2.047 167 E HA -0.174 4.176 4.350 0.001 0.000 0.191 167 E C 2.318 178.748 176.600 -0.282 0.000 0.987 167 E CA 1.432 57.590 56.400 -0.402 0.000 0.799 167 E CB -0.480 29.207 29.700 -0.022 0.000 0.752 167 E HN 0.259 nan 8.360 nan 0.000 0.449 168 A N 1.300 124.054 122.820 -0.109 0.000 1.908 168 A HA -0.176 4.144 4.320 0.001 0.000 0.218 168 A C 2.408 179.953 177.584 -0.064 0.000 1.181 168 A CA 2.023 54.025 52.037 -0.058 0.000 0.627 168 A CB -0.897 18.096 19.000 -0.012 0.000 0.818 168 A HN 0.421 nan 8.150 nan 0.000 0.445 169 A N -0.810 121.961 122.820 -0.082 0.000 1.933 169 A HA 0.030 4.351 4.320 0.001 0.000 0.218 169 A C 2.230 179.836 177.584 0.036 0.000 1.175 169 A CA 1.745 53.763 52.037 -0.031 0.000 0.628 169 A CB -0.814 18.183 19.000 -0.006 0.000 0.814 169 A HN 0.386 nan 8.150 nan 0.000 0.444 170 V N 0.038 119.873 119.914 -0.131 0.000 2.358 170 V HA -0.205 3.916 4.120 0.001 0.000 0.246 170 V C 2.466 178.781 176.094 0.368 0.000 1.047 170 V CA 1.754 64.065 62.300 0.018 0.000 1.035 170 V CB -0.628 30.943 31.823 -0.420 0.000 0.658 170 V HN 0.572 nan 8.190 nan 0.000 0.452 171 L N 0.146 121.454 121.223 0.141 0.000 2.275 171 L HA -0.093 4.248 4.340 0.001 0.000 0.215 171 L C 2.653 179.649 176.870 0.210 0.000 1.119 171 L CA 1.009 56.002 54.840 0.254 0.000 0.790 171 L CB -0.767 41.325 42.059 0.054 0.000 0.919 171 L HN 0.376 nan 8.230 nan 0.000 0.443 172 A N -0.473 122.400 122.820 0.089 0.000 2.032 172 A HA -0.223 4.098 4.320 0.001 0.000 0.221 172 A C 0.959 178.412 177.584 -0.219 0.000 1.165 172 A CA 1.161 53.143 52.037 -0.092 0.000 0.645 172 A CB -0.820 18.061 19.000 -0.199 0.000 0.807 172 A HN 0.433 nan 8.150 nan 0.000 0.453 173 Y N 0.627 120.888 120.300 -0.064 0.000 2.724 173 Y HA 0.144 4.694 4.550 0.001 0.000 0.354 173 Y C 1.493 177.194 175.900 -0.332 0.000 1.270 173 Y CA -0.624 57.333 58.100 -0.238 0.000 1.902 173 Y CB -0.076 38.164 38.460 -0.367 0.000 1.981 173 Y HN 0.161 nan 8.280 nan 0.000 0.428 174 R N 0.045 120.491 120.500 -0.090 0.000 2.119 174 R HA -0.212 4.129 4.340 0.001 0.000 0.246 174 R C 2.196 178.447 176.300 -0.083 0.000 1.146 174 R CA 1.673 57.748 56.100 -0.042 0.000 0.962 174 R CB -1.140 29.141 30.300 -0.031 0.000 0.863 174 R HN 0.589 nan 8.270 nan 0.000 0.442 175 S N 0.533 116.167 115.700 -0.109 0.000 2.423 175 S HA -0.102 4.369 4.470 0.001 0.000 0.231 175 S C 1.781 176.292 174.600 -0.148 0.000 1.014 175 S CA 0.631 58.775 58.200 -0.093 0.000 0.965 175 S CB -0.029 63.131 63.200 -0.067 0.000 0.785 175 S HN 0.169 nan 8.310 nan 0.000 0.495 176 Q N 0.448 120.046 119.800 -0.336 0.000 2.230 176 Q HA 0.304 4.645 4.340 0.001 0.000 0.202 176 Q C 0.175 175.969 176.000 -0.342 0.000 0.963 176 Q CA 0.733 56.235 55.803 -0.503 0.000 0.866 176 Q CB -0.098 28.056 28.738 -0.973 0.000 0.931 176 Q HN 0.717 nan 8.270 nan 0.000 0.452 187 G N 4.197 113.123 108.800 0.211 0.000 4.227 187 G HA2 0.213 4.173 3.960 0.001 0.000 0.200 187 G HA3 0.213 4.173 3.960 0.001 0.000 0.200 187 G C -1.437 173.324 174.900 -0.232 0.000 0.920 187 G CA 0.920 46.116 45.100 0.160 0.000 0.953 187 G HN 0.637 nan 8.290 nan 0.000 0.323 188 P HA 0.024 nan 4.420 nan 0.000 0.214 188 P C 1.351 178.593 177.300 -0.098 0.000 1.162 188 P CA 1.288 64.307 63.100 -0.136 0.000 0.874 188 P CB -0.025 31.677 31.700 0.004 0.000 0.784 189 K N -0.401 119.982 120.400 -0.030 0.000 2.217 189 K HA 0.010 4.331 4.320 0.001 0.000 0.202 189 K C 2.435 179.035 176.600 -0.000 0.000 1.051 189 K CA 1.272 57.555 56.287 -0.007 0.000 0.952 189 K CB -0.934 31.574 32.500 0.013 0.000 0.736 189 K HN 0.171 nan 8.250 nan 0.000 0.453 190 G N 1.530 110.327 108.800 -0.006 0.000 2.446 190 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 190 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 190 G C 1.628 176.537 174.900 0.015 0.000 1.168 190 G CA 0.796 45.908 45.100 0.021 0.000 0.771 190 G HN 0.089 nan 8.290 nan 0.000 0.551 191 V N 0.424 120.272 119.914 -0.109 0.000 2.307 191 V HA -0.146 3.974 4.120 0.001 0.000 0.245 191 V C 2.562 178.726 176.094 0.116 0.000 1.045 191 V CA 2.169 64.429 62.300 -0.067 0.000 1.024 191 V CB -0.466 31.144 31.823 -0.355 0.000 0.651 191 V HN 0.503 nan 8.190 nan 0.000 0.449 192 E N 0.086 120.310 120.200 0.041 0.000 2.070 192 E HA -0.292 4.058 4.350 0.001 0.000 0.197 192 E C 2.245 178.908 176.600 0.105 0.000 1.004 192 E CA 1.635 58.081 56.400 0.077 0.000 0.805 192 E CB -0.252 29.468 29.700 0.033 0.000 0.744 192 E HN 0.585 nan 8.360 nan 0.000 0.451 193 A N 0.693 123.567 122.820 0.089 0.000 1.969 193 A HA -0.133 4.188 4.320 0.001 0.000 0.218 193 A C 2.024 179.684 177.584 0.125 0.000 1.169 193 A CA 1.013 53.103 52.037 0.088 0.000 0.635 193 A CB -0.216 18.830 19.000 0.076 0.000 0.810 193 A HN 0.064 nan 8.150 nan 0.000 0.445 194 R N -0.262 120.347 120.500 0.182 0.000 2.161 194 R HA 0.035 4.375 4.340 0.001 0.000 0.213 194 R C 1.990 178.307 176.300 0.028 0.000 1.055 194 R CA 1.267 57.477 56.100 0.182 0.000 0.996 194 R CB -0.564 29.959 30.300 0.370 0.000 0.901 194 R HN 0.688 nan 8.270 nan 0.000 0.456 195 K N 0.665 121.154 120.400 0.147 0.000 2.103 195 K HA -0.002 4.318 4.320 0.001 0.000 0.204 195 K C 1.869 178.546 176.600 0.127 0.000 1.052 195 K CA 1.162 57.469 56.287 0.033 0.000 0.945 195 K CB 0.037 32.685 32.500 0.247 0.000 0.722 195 K HN 0.058 nan 8.250 nan 0.000 0.443 196 A N 2.150 125.049 122.820 0.132 0.000 1.902 196 A HA -0.222 4.098 4.320 0.001 0.000 0.217 196 A C 2.169 179.836 177.584 0.138 0.000 1.181 196 A CA 1.798 53.902 52.037 0.113 0.000 0.623 196 A CB -0.675 18.359 19.000 0.057 0.000 0.818 196 A HN 0.590 nan 8.150 nan 0.000 0.443 197 M N -0.328 119.368 119.600 0.160 0.000 2.088 197 M HA -0.308 4.173 4.480 0.001 0.000 0.256 197 M C 2.173 178.663 176.300 0.317 0.000 1.071 197 M CA 2.488 57.966 55.300 0.296 0.000 1.097 197 M CB -0.354 32.434 32.600 0.314 0.000 1.315 197 M HN 0.393 nan 8.290 nan 0.000 0.406 198 R N -0.551 120.044 120.500 0.158 0.000 2.096 198 R HA -0.155 4.185 4.340 0.001 0.000 0.235 198 R C 2.392 178.809 176.300 0.195 0.000 1.127 198 R CA 1.828 58.021 56.100 0.155 0.000 0.968 198 R CB -0.441 29.862 30.300 0.005 0.000 0.861 198 R HN 0.398 nan 8.270 nan 0.000 0.440 199 R N 0.287 120.884 120.500 0.162 0.000 2.066 199 R HA -0.164 4.176 4.340 0.001 0.000 0.232 199 R C 1.996 178.240 176.300 -0.094 0.000 1.131 199 R CA 1.600 57.622 56.100 -0.130 0.000 0.955 199 R CB -0.757 29.484 30.300 -0.098 0.000 0.851 199 R HN 0.348 nan 8.270 nan 0.000 0.432 200 Y N -0.900 119.308 120.300 -0.154 0.000 2.089 200 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 200 Y C 1.725 177.408 175.900 -0.362 0.000 1.139 200 Y CA 2.057 59.967 58.100 -0.317 0.000 1.123 200 Y CB -0.484 37.779 38.460 -0.328 0.000 0.980 200 Y HN 0.130 nan 8.280 nan 0.000 0.493 201 W N 0.576 121.702 121.300 -0.290 0.000 2.358 201 W HA -0.087 4.574 4.660 0.001 0.000 0.303 201 W C 2.701 179.141 176.519 -0.132 0.000 1.208 201 W CA 1.424 58.633 57.345 -0.226 0.000 1.274 201 W CB -0.848 28.589 29.460 -0.039 0.000 1.138 201 W HN 0.245 nan 8.180 nan 0.000 0.515 202 G N -0.123 108.734 108.800 0.095 0.000 2.440 202 G HA2 -0.352 3.608 3.960 0.001 0.000 0.218 202 G HA3 -0.352 3.608 3.960 0.001 0.000 0.218 202 G C 1.417 176.289 174.900 -0.047 0.000 1.154 202 G CA 1.224 46.347 45.100 0.040 0.000 0.767 202 G HN 0.321 nan 8.290 nan 0.000 0.552 203 N N -0.477 118.113 118.700 -0.183 0.000 2.223 203 N HA -0.146 4.595 4.740 0.001 0.000 0.185 203 N C 1.879 177.277 175.510 -0.186 0.000 1.016 203 N CA 0.872 53.790 53.050 -0.220 0.000 0.863 203 N CB -0.160 38.149 38.487 -0.296 0.000 0.983 203 N HN 0.352 nan 8.380 nan 0.000 0.429 204 Y N 0.594 120.798 120.300 -0.160 0.000 2.241 204 Y HA -0.094 4.457 4.550 0.001 0.000 0.286 204 Y C 1.742 177.622 175.900 -0.033 0.000 1.166 204 Y CA 0.812 58.843 58.100 -0.114 0.000 1.203 204 Y CB -0.027 38.364 38.460 -0.115 0.000 0.977 204 Y HN 0.143 nan 8.280 nan 0.000 0.529 205 L N -1.155 120.158 121.223 0.150 0.000 2.769 205 L HA 0.317 4.658 4.340 0.001 0.000 0.240 205 L C 1.316 178.226 176.870 0.067 0.000 1.163 205 L CA 0.935 55.842 54.840 0.112 0.000 0.962 205 L CB -0.615 41.516 42.059 0.120 0.000 1.258 205 L HN 0.394 nan 8.230 nan 0.000 0.513 206 G N 1.195 110.014 108.800 0.031 0.000 2.176 206 G HA2 -0.234 3.727 3.960 0.001 0.000 0.252 206 G HA3 -0.234 3.727 3.960 0.001 0.000 0.252 206 G C 0.233 175.137 174.900 0.007 0.000 1.024 206 G CA 0.549 45.655 45.100 0.010 0.000 0.755 206 G HN 0.356 nan 8.290 nan 0.000 0.507 207 V N -4.385 115.529 119.914 -0.000 0.000 3.074 207 V HA 0.807 4.927 4.120 0.001 0.000 0.314 207 V C 0.982 177.037 176.094 -0.065 0.000 1.117 207 V CA -0.099 62.201 62.300 0.001 0.000 1.014 207 V CB 1.868 33.722 31.823 0.052 0.000 1.057 207 V HN -0.066 nan 8.190 nan 0.000 0.438 208 D N 0.182 120.534 120.400 -0.079 0.000 2.117 208 D HA 0.039 4.679 4.640 0.001 0.000 0.198 208 D C -0.281 175.681 176.300 -0.564 0.000 0.982 208 D CA 2.385 56.217 54.000 -0.280 0.000 0.828 208 D CB -0.092 40.624 40.800 -0.140 0.000 0.967 208 D HN 0.698 nan 8.370 nan 0.000 0.464 209 Y N -1.420 118.895 120.300 0.026 0.000 2.513 209 Y HA 0.566 5.117 4.550 0.000 0.000 0.340 209 Y C -0.476 175.447 175.900 0.037 0.000 1.055 209 Y CA -1.136 56.973 58.100 0.016 0.000 1.020 209 Y CB 2.270 40.730 38.460 -0.000 0.000 1.301 209 Y HN -0.144 nan 8.280 nan 0.000 0.453 210 A N 1.814 124.741 122.820 0.179 0.000 2.594 210 A HA 0.729 5.050 4.320 0.001 0.000 0.295 210 A C -1.588 176.020 177.584 0.040 0.000 1.071 210 A CA -0.920 51.194 52.037 0.127 0.000 0.685 210 A CB 1.665 20.743 19.000 0.130 0.000 1.285 210 A HN 0.728 nan 8.150 nan 0.000 0.405 211 E N 2.257 122.444 120.200 -0.021 0.000 2.151 211 E HA 0.466 4.817 4.350 0.001 0.000 0.275 211 E C -2.584 173.726 176.600 -0.484 0.000 0.936 211 E CA -1.856 54.392 56.400 -0.253 0.000 0.777 211 E CB 2.261 31.834 29.700 -0.213 0.000 1.108 211 E HN 0.461 nan 8.360 nan 0.000 0.401 212 P HA 0.284 nan 4.420 nan 0.000 0.288 212 P C -1.123 175.301 177.300 -1.461 0.000 1.267 212 P CA -0.243 62.316 63.100 -0.900 0.000 0.815 212 P CB 0.753 31.985 31.700 -0.781 0.000 0.989 213 F N 0.375 119.801 119.950 -0.873 0.000 2.629 213 F HA 0.504 5.032 4.527 0.001 0.000 0.316 213 F C -0.130 175.168 175.800 -0.838 0.000 1.081 213 F CA -1.035 56.396 58.000 -0.949 0.000 0.954 213 F CB 2.016 40.208 39.000 -1.346 0.000 1.337 213 F HN -0.026 nan 8.300 nan 0.000 0.474 214 V N 0.986 120.755 119.914 -0.242 0.000 2.656 214 V HA 0.642 4.763 4.120 0.001 0.000 0.307 214 V C -0.878 175.357 176.094 0.236 0.000 1.051 214 V CA -0.644 61.625 62.300 -0.052 0.000 0.893 214 V CB 1.965 33.793 31.823 0.008 0.000 0.999 214 V HN 0.731 nan 8.190 nan 0.000 0.426 215 S N 4.722 120.577 115.700 0.258 0.000 2.532 215 S HA 0.584 5.054 4.470 0.001 0.000 0.299 215 S C -1.641 173.139 174.600 0.301 0.000 1.105 215 S CA -1.324 57.157 58.200 0.467 0.000 1.018 215 S CB 2.143 65.672 63.200 0.548 0.000 1.021 215 S HN 0.645 nan 8.310 nan 0.000 0.483 216 P HA 0.086 nan 4.420 nan 0.000 0.226 216 P C -0.169 177.219 177.300 0.146 0.000 1.153 216 P CA 0.551 63.749 63.100 0.163 0.000 0.777 216 P CB 0.125 31.914 31.700 0.148 0.000 0.794 217 L N 1.393 122.730 121.223 0.191 0.000 2.334 217 L HA 0.450 4.790 4.340 0.001 0.000 0.273 217 L C -2.199 174.768 176.870 0.161 0.000 1.013 217 L CA -2.743 52.188 54.840 0.151 0.000 0.816 217 L CB 1.637 43.785 42.059 0.148 0.000 1.278 217 L HN -0.238 nan 8.230 nan 0.000 0.431 218 P HA 0.048 nan 4.420 nan 0.000 0.268 218 P C -0.490 176.877 177.300 0.112 0.000 1.205 218 P CA -0.195 62.963 63.100 0.097 0.000 0.771 218 P CB 0.826 32.566 31.700 0.066 0.000 0.858 219 V N 1.321 121.289 119.914 0.090 0.000 2.953 219 V HA 0.255 4.375 4.120 0.001 0.000 0.304 219 V C 0.395 176.522 176.094 0.055 0.000 1.073 219 V CA -0.816 61.525 62.300 0.069 0.000 1.064 219 V CB 0.155 31.929 31.823 -0.082 0.000 1.047 219 V HN 0.301 nan 8.190 nan 0.000 0.478 220 L N 3.902 125.157 121.223 0.054 0.000 2.342 220 L HA 0.401 4.741 4.340 0.001 0.000 0.285 220 L C -0.557 176.342 176.870 0.048 0.000 1.095 220 L CA 0.074 54.937 54.840 0.039 0.000 0.843 220 L CB 0.003 42.075 42.059 0.022 0.000 1.201 220 L HN 0.838 nan 8.230 nan 0.000 0.445 221 Y N 3.275 123.501 120.300 -0.124 0.000 2.509 221 Y HA 0.576 5.126 4.550 0.001 0.000 0.341 221 Y C -0.632 175.113 175.900 -0.259 0.000 1.038 221 Y CA -1.034 56.958 58.100 -0.180 0.000 1.089 221 Y CB 1.966 40.334 38.460 -0.152 0.000 1.241 221 Y HN 0.075 nan 8.280 nan 0.000 0.468 222 V N 7.176 126.598 119.914 -0.820 0.000 2.313 222 V HA 0.244 4.364 4.120 0.001 0.000 0.278 222 V C -1.908 173.269 176.094 -1.528 0.000 1.017 222 V CA -1.497 60.140 62.300 -1.105 0.000 0.823 222 V CB 1.230 32.512 31.823 -0.901 0.000 1.010 222 V HN 0.729 nan 8.190 nan 0.000 0.443 223 P HA -0.049 nan 4.420 nan 0.000 0.233 223 P C 0.829 177.905 177.300 -0.375 0.000 1.167 223 P CA 0.793 63.422 63.100 -0.784 0.000 0.770 223 P CB 0.056 31.627 31.700 -0.216 0.000 0.837 224 W N 0.041 121.208 121.300 -0.221 0.000 3.239 224 W HA 0.371 5.031 4.660 0.001 0.000 0.348 224 W C 0.308 176.759 176.519 -0.113 0.000 1.183 224 W CA -0.417 56.857 57.345 -0.118 0.000 1.819 224 W CB -1.215 28.200 29.460 -0.076 0.000 1.091 224 W HN -0.182 nan 8.180 nan 0.000 0.629 225 S N 1.181 116.678 115.700 -0.339 0.000 2.614 225 S HA 0.433 4.904 4.470 0.001 0.000 0.265 225 S C 0.451 175.027 174.600 -0.039 0.000 1.303 225 S CA -0.713 57.375 58.200 -0.187 0.000 1.000 225 S CB 1.127 64.138 63.200 -0.315 0.000 0.935 225 S HN 0.277 nan 8.310 nan 0.000 0.551 226 R N 0.389 120.897 120.500 0.013 0.000 2.582 226 R HA 0.533 4.874 4.340 0.001 0.000 0.271 226 R C 0.830 177.172 176.300 0.070 0.000 1.078 226 R CA -0.125 56.007 56.100 0.053 0.000 1.127 226 R CB 0.661 30.995 30.300 0.058 0.000 1.038 226 R HN 0.877 nan 8.270 nan 0.000 0.500 227 A N 0.000 122.874 122.820 0.090 0.000 2.254 227 A HA 0.000 4.320 4.320 0.001 0.000 0.244 227 A CA 0.000 52.101 52.037 0.107 0.000 0.836 227 A CB 0.000 19.064 19.000 0.107 0.000 0.831 227 A HN 0.000 nan 8.150 nan 0.000 0.486