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 2jj7_1_A DATA FIRST_RESID 3 DATA SEQUENCE ASREQTMENI LKAAKKKFGE RGYEGTSIQE IAKEAKVNVA MASYYFNGKE DATA SEQUENCE NLYYEVFKKY GLANELPNFL EKNQFNPINA LREYLTVFTT HIKENPEIGT DATA SEQUENCE LAYEEIIKES ARLEKIKPYF IGSFEQLKEI LQEGEKQGVF HFFSINHTIH DATA SEQUENCE WITSIVLFPK FXXXXDSADL VSRIISALTD K 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.593 177.584 0.014 0.000 1.274 3 A CA 0.000 52.043 52.037 0.010 0.000 0.836 3 A CB 0.000 19.006 19.000 0.009 0.000 0.831 4 S N 1.762 117.467 115.700 0.009 0.000 2.587 4 S HA 0.283 4.761 4.470 0.015 0.000 0.260 4 S C 1.230 175.837 174.600 0.011 0.000 1.353 4 S CA 0.183 58.392 58.200 0.014 0.000 0.995 4 S CB 0.401 63.605 63.200 0.007 0.000 0.912 4 S HN 0.782 nan 8.310 nan 0.000 0.568 5 R N 0.856 121.378 120.500 0.038 0.000 2.096 5 R HA -0.152 4.197 4.340 0.015 0.000 0.240 5 R C 2.173 178.391 176.300 -0.137 0.000 1.139 5 R CA 2.122 58.243 56.100 0.035 0.000 0.952 5 R CB -0.629 29.768 30.300 0.163 0.000 0.854 5 R HN 0.738 nan 8.270 nan 0.000 0.436 6 E N 0.355 120.514 120.200 -0.068 0.000 2.072 6 E HA -0.205 4.154 4.350 0.015 0.000 0.191 6 E C 1.893 178.449 176.600 -0.074 0.000 0.985 6 E CA 0.970 57.324 56.400 -0.076 0.000 0.801 6 E CB -0.150 29.532 29.700 -0.029 0.000 0.750 6 E HN 0.153 nan 8.360 nan 0.000 0.452 7 Q N 0.243 120.013 119.800 -0.050 0.000 2.119 7 Q HA -0.082 4.266 4.340 0.015 0.000 0.201 7 Q C 1.860 177.835 176.000 -0.042 0.000 0.972 7 Q CA 1.926 57.711 55.803 -0.031 0.000 0.847 7 Q CB -0.493 28.236 28.738 -0.014 0.000 0.903 7 Q HN 0.273 nan 8.270 nan 0.000 0.433 8 T N 0.247 114.753 114.554 -0.080 0.000 2.737 8 T HA -0.083 4.275 4.350 0.015 0.000 0.265 8 T C 1.761 176.385 174.700 -0.126 0.000 1.038 8 T CA 1.540 63.589 62.100 -0.086 0.000 1.144 8 T CB -0.190 68.633 68.868 -0.075 0.000 0.866 8 T HN 0.286 nan 8.240 nan 0.000 0.434 9 M N 0.822 120.245 119.600 -0.295 0.000 2.108 9 M HA -0.141 4.348 4.480 0.015 0.000 0.261 9 M C 2.463 178.814 176.300 0.086 0.000 1.066 9 M CA 1.594 56.825 55.300 -0.115 0.000 1.107 9 M CB -0.376 32.091 32.600 -0.222 0.000 1.356 9 M HN 0.164 nan 8.290 nan 0.000 0.406 10 E N 1.022 121.231 120.200 0.016 0.000 2.085 10 E HA -0.194 4.165 4.350 0.015 0.000 0.194 10 E C 1.563 178.192 176.600 0.048 0.000 0.994 10 E CA 1.691 58.113 56.400 0.036 0.000 0.801 10 E CB -0.098 29.610 29.700 0.014 0.000 0.743 10 E HN 0.392 nan 8.360 nan 0.000 0.453 11 N N 0.117 118.836 118.700 0.031 0.000 2.120 11 N HA -0.127 4.622 4.740 0.015 0.000 0.188 11 N C 1.943 177.474 175.510 0.035 0.000 1.024 11 N CA 1.446 54.513 53.050 0.028 0.000 0.852 11 N CB -0.295 38.205 38.487 0.021 0.000 1.003 11 N HN 0.301 nan 8.380 nan 0.000 0.424 12 I N 0.731 121.342 120.570 0.068 0.000 2.226 12 I HA -0.226 3.952 4.170 0.015 0.000 0.245 12 I C 2.032 178.136 176.117 -0.023 0.000 1.100 12 I CA 0.832 62.173 61.300 0.069 0.000 1.374 12 I CB -0.228 37.913 38.000 0.235 0.000 1.057 12 I HN 0.047 nan 8.210 nan 0.000 0.413 13 L N 0.358 121.568 121.223 -0.021 0.000 2.056 13 L HA -0.211 4.138 4.340 0.015 0.000 0.207 13 L C 2.581 179.512 176.870 0.101 0.000 1.078 13 L CA 1.509 56.341 54.840 -0.013 0.000 0.749 13 L CB -0.506 41.560 42.059 0.012 0.000 0.901 13 L HN 0.130 nan 8.230 nan 0.000 0.433 14 K N -0.090 120.367 120.400 0.095 0.000 2.032 14 K HA -0.195 4.134 4.320 0.015 0.000 0.209 14 K C 2.224 178.791 176.600 -0.056 0.000 1.048 14 K CA 1.534 57.833 56.287 0.021 0.000 0.927 14 K CB -0.322 32.192 32.500 0.023 0.000 0.712 14 K HN 0.304 nan 8.250 nan 0.000 0.441 15 A N 1.250 124.042 122.820 -0.046 0.000 1.908 15 A HA -0.159 4.170 4.320 0.015 0.000 0.218 15 A C 2.330 179.836 177.584 -0.131 0.000 1.181 15 A CA 1.987 53.976 52.037 -0.081 0.000 0.627 15 A CB -0.742 18.219 19.000 -0.065 0.000 0.818 15 A HN 0.373 nan 8.150 nan 0.000 0.445 16 A N -0.189 122.558 122.820 -0.121 0.000 1.898 16 A HA -0.151 4.178 4.320 0.015 0.000 0.216 16 A C 2.134 179.698 177.584 -0.033 0.000 1.181 16 A CA 1.977 53.906 52.037 -0.179 0.000 0.620 16 A CB -0.473 18.499 19.000 -0.047 0.000 0.819 16 A HN 0.581 nan 8.150 nan 0.000 0.442 17 K N 0.106 120.497 120.400 -0.015 0.000 2.032 17 K HA -0.236 4.093 4.320 0.015 0.000 0.209 17 K C 2.173 178.707 176.600 -0.111 0.000 1.048 17 K CA 1.960 58.186 56.287 -0.101 0.000 0.927 17 K CB -0.240 32.004 32.500 -0.426 0.000 0.712 17 K HN 0.438 nan 8.250 nan 0.000 0.441 18 K N 0.562 120.880 120.400 -0.138 0.000 1.991 18 K HA -0.181 4.148 4.320 0.015 0.000 0.212 18 K C 2.086 178.627 176.600 -0.097 0.000 1.049 18 K CA 1.685 57.900 56.287 -0.122 0.000 0.932 18 K CB 0.015 32.446 32.500 -0.115 0.000 0.717 18 K HN 0.006 nan 8.250 nan 0.000 0.441 19 K N 0.022 120.341 120.400 -0.136 0.000 2.025 19 K HA -0.113 4.216 4.320 0.015 0.000 0.207 19 K C 2.181 178.726 176.600 -0.092 0.000 1.049 19 K CA 1.267 57.458 56.287 -0.161 0.000 0.933 19 K CB -0.447 31.894 32.500 -0.265 0.000 0.714 19 K HN 0.153 nan 8.250 nan 0.000 0.438 20 F N 1.103 121.035 119.950 -0.030 0.000 2.161 20 F HA -0.116 4.421 4.527 0.016 0.000 0.300 20 F C 2.492 178.288 175.800 -0.006 0.000 1.089 20 F CA 1.475 59.490 58.000 0.025 0.000 1.282 20 F CB -1.242 37.822 39.000 0.107 0.000 1.010 20 F HN 0.159 nan 8.300 nan 0.000 0.485 21 G N -0.895 107.976 108.800 0.119 0.000 2.443 21 G HA2 -0.184 3.785 3.960 0.015 0.000 0.219 21 G HA3 -0.184 3.785 3.960 0.015 0.000 0.219 21 G C 1.581 176.465 174.900 -0.027 0.000 1.131 21 G CA 0.654 45.751 45.100 -0.004 0.000 0.775 21 G HN 0.371 nan 8.290 nan 0.000 0.547 22 E N -0.309 119.881 120.200 -0.017 0.000 2.086 22 E HA 0.050 4.409 4.350 0.015 0.000 0.190 22 E C 2.314 178.911 176.600 -0.005 0.000 0.975 22 E CA 0.515 56.897 56.400 -0.030 0.000 0.813 22 E CB 0.108 29.784 29.700 -0.041 0.000 0.768 22 E HN 0.321 nan 8.360 nan 0.000 0.457 23 R N -0.623 119.894 120.500 0.030 0.000 2.521 23 R HA 0.235 4.584 4.340 0.015 0.000 0.289 23 R C 0.427 176.780 176.300 0.088 0.000 0.936 23 R CA 0.279 56.403 56.100 0.040 0.000 1.089 23 R CB 1.668 31.975 30.300 0.013 0.000 1.348 23 R HN 0.134 nan 8.270 nan 0.000 0.536 24 G N 1.067 109.957 108.800 0.150 0.000 2.796 24 G HA2 -0.402 3.567 3.960 0.015 0.000 0.226 24 G HA3 -0.402 3.567 3.960 0.015 0.000 0.226 24 G C 0.073 175.150 174.900 0.296 0.000 1.381 24 G CA 0.148 45.375 45.100 0.212 0.000 0.867 24 G HN 0.175 nan 8.290 nan 0.000 0.552 25 Y N 0.744 121.093 120.300 0.082 0.000 2.049 25 Y HA -0.091 4.469 4.550 0.016 0.000 0.277 25 Y C 2.905 178.848 175.900 0.071 0.000 1.143 25 Y CA 2.986 61.065 58.100 -0.035 0.000 1.115 25 Y CB -0.319 37.841 38.460 -0.501 0.000 0.975 25 Y HN 0.684 nan 8.280 nan 0.000 0.487 26 E N -0.716 119.502 120.200 0.030 0.000 2.268 26 E HA -0.040 4.318 4.350 0.015 0.000 0.195 26 E C 2.132 178.702 176.600 -0.050 0.000 0.995 26 E CA 0.979 57.352 56.400 -0.045 0.000 0.836 26 E CB -0.471 29.255 29.700 0.043 0.000 0.763 26 E HN 0.583 nan 8.360 nan 0.000 0.491 27 G N -0.679 108.119 108.800 -0.003 0.000 2.813 27 G HA2 -0.034 3.935 3.960 0.015 0.000 0.209 27 G HA3 -0.034 3.935 3.960 0.015 0.000 0.209 27 G C 0.417 175.292 174.900 -0.043 0.000 1.150 27 G CA 0.243 45.337 45.100 -0.009 0.000 0.785 27 G HN 0.098 nan 8.290 nan 0.000 0.535 28 T N 0.123 114.636 114.554 -0.069 0.000 2.912 28 T HA 0.586 4.944 4.350 0.015 0.000 0.288 28 T C -0.135 174.448 174.700 -0.196 0.000 1.030 28 T CA -0.386 61.624 62.100 -0.150 0.000 1.020 28 T CB 1.942 70.665 68.868 -0.241 0.000 1.056 28 T HN 0.240 nan 8.240 nan 0.000 0.480 29 S N 0.866 116.447 115.700 -0.198 0.000 2.638 29 S HA 0.549 5.027 4.470 0.015 0.000 0.302 29 S C 1.030 175.526 174.600 -0.174 0.000 1.096 29 S CA -0.972 57.129 58.200 -0.165 0.000 0.953 29 S CB 1.066 64.201 63.200 -0.109 0.000 1.107 29 S HN 0.720 nan 8.310 nan 0.000 0.503 30 I N 0.837 121.339 120.570 -0.114 0.000 2.493 30 I HA -0.183 3.996 4.170 0.015 0.000 0.254 30 I C 2.148 178.228 176.117 -0.062 0.000 1.160 30 I CA 1.429 62.682 61.300 -0.078 0.000 1.445 30 I CB -0.192 37.804 38.000 -0.006 0.000 1.086 30 I HN 0.749 nan 8.210 nan 0.000 0.433 31 Q N 1.063 120.829 119.800 -0.057 0.000 2.030 31 Q HA -0.289 4.060 4.340 0.015 0.000 0.204 31 Q C 1.970 177.935 176.000 -0.060 0.000 0.986 31 Q CA 2.527 58.304 55.803 -0.044 0.000 0.843 31 Q CB -0.332 28.382 28.738 -0.039 0.000 0.904 31 Q HN 0.727 nan 8.270 nan 0.000 0.420 32 E N -0.386 119.761 120.200 -0.088 0.000 2.216 32 E HA -0.112 4.247 4.350 0.015 0.000 0.192 32 E C 1.810 178.340 176.600 -0.118 0.000 0.988 32 E CA 0.676 57.019 56.400 -0.096 0.000 0.834 32 E CB -0.263 29.375 29.700 -0.104 0.000 0.772 32 E HN 0.356 nan 8.360 nan 0.000 0.479 33 I N 1.874 122.351 120.570 -0.156 0.000 2.163 33 I HA -0.240 3.938 4.170 0.015 0.000 0.240 33 I C 2.742 178.811 176.117 -0.081 0.000 1.081 33 I CA 1.242 62.442 61.300 -0.167 0.000 1.353 33 I CB -0.401 37.456 38.000 -0.239 0.000 1.054 33 I HN 0.237 nan 8.210 nan 0.000 0.407 34 A N 0.478 123.272 122.820 -0.043 0.000 1.940 34 A HA -0.264 4.065 4.320 0.015 0.000 0.219 34 A C 2.392 179.973 177.584 -0.006 0.000 1.176 34 A CA 1.837 53.876 52.037 0.003 0.000 0.631 34 A CB -0.542 18.473 19.000 0.026 0.000 0.814 34 A HN 0.362 nan 8.150 nan 0.000 0.446 35 K N -0.355 120.030 120.400 -0.025 0.000 2.025 35 K HA -0.218 4.110 4.320 0.015 0.000 0.207 35 K C 2.053 178.636 176.600 -0.029 0.000 1.049 35 K CA 1.754 58.026 56.287 -0.024 0.000 0.933 35 K CB -0.152 32.328 32.500 -0.032 0.000 0.714 35 K HN 0.399 nan 8.250 nan 0.000 0.438 36 E N 0.646 120.819 120.200 -0.045 0.000 2.118 36 E HA -0.146 4.213 4.350 0.015 0.000 0.195 36 E C 1.465 178.046 176.600 -0.032 0.000 0.992 36 E CA 1.645 58.017 56.400 -0.047 0.000 0.804 36 E CB -0.222 29.435 29.700 -0.072 0.000 0.741 36 E HN 0.387 nan 8.360 nan 0.000 0.458 37 A N 0.245 123.052 122.820 -0.022 0.000 2.119 37 A HA 0.003 4.332 4.320 0.015 0.000 0.216 37 A C 0.611 178.201 177.584 0.010 0.000 1.152 37 A CA 0.947 52.984 52.037 -0.001 0.000 0.708 37 A CB -0.313 18.699 19.000 0.020 0.000 0.805 37 A HN 0.301 nan 8.150 nan 0.000 0.460 38 K N -1.512 118.891 120.400 0.005 0.000 3.167 38 K HA -0.135 4.194 4.320 0.015 0.000 0.272 38 K C -0.133 176.482 176.600 0.024 0.000 1.137 38 K CA 0.604 56.896 56.287 0.009 0.000 0.800 38 K CB -2.626 29.877 32.500 0.005 0.000 1.253 38 K HN 0.878 nan 8.250 nan 0.000 0.497 39 V N -2.587 117.349 119.914 0.036 0.000 3.019 39 V HA 0.521 4.650 4.120 0.015 0.000 0.317 39 V C 0.364 176.487 176.094 0.048 0.000 1.094 39 V CA -1.189 61.145 62.300 0.057 0.000 1.000 39 V CB 2.025 33.908 31.823 0.102 0.000 1.060 39 V HN 0.266 nan 8.190 nan 0.000 0.443 40 N N 1.102 119.832 118.700 0.050 0.000 2.518 40 N HA 0.113 4.861 4.740 0.015 0.000 0.266 40 N C 0.992 176.535 175.510 0.055 0.000 1.196 40 N CA 0.155 53.228 53.050 0.038 0.000 0.947 40 N CB 1.866 40.367 38.487 0.024 0.000 1.098 40 N HN 0.624 nan 8.380 nan 0.000 0.450 41 V N 3.690 123.629 119.914 0.041 0.000 2.392 41 V HA -0.254 3.875 4.120 0.015 0.000 0.249 41 V C 2.381 178.516 176.094 0.069 0.000 1.059 41 V CA 2.330 64.661 62.300 0.051 0.000 1.051 41 V CB -1.113 30.728 31.823 0.030 0.000 0.658 41 V HN 0.841 nan 8.190 nan 0.000 0.455 42 A N -0.771 122.080 122.820 0.051 0.000 1.969 42 A HA -0.235 4.094 4.320 0.015 0.000 0.218 42 A C 2.127 179.751 177.584 0.067 0.000 1.169 42 A CA 2.171 54.238 52.037 0.050 0.000 0.635 42 A CB -0.502 18.513 19.000 0.024 0.000 0.810 42 A HN 0.469 nan 8.150 nan 0.000 0.445 43 M N 0.113 119.753 119.600 0.068 0.000 2.175 43 M HA 0.021 4.510 4.480 0.015 0.000 0.264 43 M C 2.130 178.568 176.300 0.229 0.000 1.063 43 M CA 1.491 56.847 55.300 0.094 0.000 1.119 43 M CB -0.609 32.060 32.600 0.115 0.000 1.377 43 M HN 0.377 nan 8.290 nan 0.000 0.415 44 A N -1.556 121.404 122.820 0.234 0.000 1.902 44 A HA -0.154 4.175 4.320 0.015 0.000 0.217 44 A C 2.339 180.104 177.584 0.303 0.000 1.181 44 A CA 2.140 54.372 52.037 0.324 0.000 0.623 44 A CB -1.298 17.839 19.000 0.230 0.000 0.818 44 A HN 0.547 nan 8.150 nan 0.000 0.443 45 S N -2.036 113.775 115.700 0.186 0.000 2.368 45 S HA -0.184 4.295 4.470 0.015 0.000 0.224 45 S C 1.853 176.496 174.600 0.071 0.000 1.029 45 S CA 1.492 59.774 58.200 0.135 0.000 0.988 45 S CB -0.555 62.701 63.200 0.094 0.000 0.838 45 S HN 0.655 nan 8.310 nan 0.000 0.462 46 Y N 0.780 121.020 120.300 -0.101 0.000 2.114 46 Y HA -0.240 4.319 4.550 0.015 0.000 0.282 46 Y C 1.781 177.473 175.900 -0.346 0.000 1.165 46 Y CA 2.147 60.088 58.100 -0.265 0.000 1.148 46 Y CB -0.626 37.568 38.460 -0.443 0.000 0.972 46 Y HN 0.436 nan 8.280 nan 0.000 0.504 47 Y N -2.496 117.725 120.300 -0.133 0.000 2.337 47 Y HA -0.057 4.501 4.550 0.014 0.000 0.293 47 Y C 1.228 176.610 175.900 -0.863 0.000 1.123 47 Y CA 1.087 58.841 58.100 -0.576 0.000 1.201 47 Y CB -0.049 38.032 38.460 -0.632 0.000 1.011 47 Y HN 0.055 nan 8.280 nan 0.000 0.545 48 F N -1.666 118.373 119.950 0.149 0.000 2.798 48 F HA 0.236 4.772 4.527 0.015 0.000 0.328 48 F C 0.337 176.189 175.800 0.086 0.000 1.098 48 F CA -0.437 57.634 58.000 0.118 0.000 1.172 48 F CB -0.109 38.980 39.000 0.148 0.000 1.072 48 F HN -0.154 nan 8.300 nan 0.000 0.555 49 N N 0.910 119.705 118.700 0.159 0.000 2.708 49 N HA -0.120 4.629 4.740 0.015 0.000 0.251 49 N C 0.206 175.799 175.510 0.139 0.000 1.123 49 N CA 0.739 53.857 53.050 0.114 0.000 0.739 49 N CB -0.862 37.679 38.487 0.090 0.000 1.113 49 N HN 0.668 nan 8.380 nan 0.000 0.561 50 G N -0.971 107.932 108.800 0.171 0.000 2.423 50 G HA2 -0.143 3.826 3.960 0.015 0.000 0.684 50 G HA3 -0.143 3.826 3.960 0.015 0.000 0.684 50 G C 0.063 175.061 174.900 0.163 0.000 1.309 50 G CA -0.045 45.140 45.100 0.141 0.000 0.950 50 G HN 0.164 nan 8.290 nan 0.000 0.587 51 K N -0.219 120.263 120.400 0.137 0.000 2.032 51 K HA -0.094 4.235 4.320 0.015 0.000 0.209 51 K C 2.160 178.929 176.600 0.281 0.000 1.048 51 K CA 2.122 58.523 56.287 0.189 0.000 0.927 51 K CB -0.186 32.354 32.500 0.067 0.000 0.712 51 K HN 0.574 nan 8.250 nan 0.000 0.441 52 E N 0.177 120.486 120.200 0.181 0.000 2.077 52 E HA -0.237 4.122 4.350 0.015 0.000 0.193 52 E C 1.782 178.166 176.600 -0.361 0.000 0.989 52 E CA 1.478 57.847 56.400 -0.052 0.000 0.800 52 E CB -0.069 29.564 29.700 -0.113 0.000 0.746 52 E HN 0.291 nan 8.360 nan 0.000 0.452 53 N N -0.002 118.665 118.700 -0.055 0.000 2.270 53 N HA -0.145 4.603 4.740 0.015 0.000 0.181 53 N C 1.768 177.379 175.510 0.168 0.000 1.016 53 N CA 0.478 53.594 53.050 0.111 0.000 0.870 53 N CB -0.129 38.503 38.487 0.243 0.000 0.979 53 N HN 0.127 nan 8.380 nan 0.000 0.431 54 L N 0.002 121.329 121.223 0.174 0.000 2.046 54 L HA -0.113 4.235 4.340 0.015 0.000 0.208 54 L C 1.881 178.858 176.870 0.179 0.000 1.077 54 L CA 1.678 56.581 54.840 0.104 0.000 0.747 54 L CB -1.387 40.755 42.059 0.138 0.000 0.896 54 L HN 0.320 nan 8.230 nan 0.000 0.432 55 Y N -1.294 119.046 120.300 0.067 0.000 2.128 55 Y HA -0.371 4.187 4.550 0.013 0.000 0.284 55 Y C 2.370 178.299 175.900 0.048 0.000 1.154 55 Y CA 2.117 60.124 58.100 -0.155 0.000 1.149 55 Y CB -0.306 37.931 38.460 -0.372 0.000 0.976 55 Y HN 0.264 nan 8.280 nan 0.000 0.505 56 Y N 0.655 121.033 120.300 0.130 0.000 2.165 56 Y HA -0.229 4.330 4.550 0.014 0.000 0.286 56 Y C 2.448 178.308 175.900 -0.067 0.000 1.155 56 Y CA 1.334 59.454 58.100 0.033 0.000 1.164 56 Y CB -0.961 37.552 38.460 0.088 0.000 0.978 56 Y HN 0.198 nan 8.280 nan 0.000 0.513 57 E N -0.250 120.025 120.200 0.125 0.000 2.153 57 E HA -0.120 4.239 4.350 0.015 0.000 0.194 57 E C 2.492 179.036 176.600 -0.093 0.000 0.988 57 E CA 0.892 57.289 56.400 -0.006 0.000 0.811 57 E CB -0.505 29.196 29.700 0.002 0.000 0.746 57 E HN 0.302 nan 8.360 nan 0.000 0.466 58 V N 0.602 120.486 119.914 -0.051 0.000 2.295 58 V HA -0.225 3.904 4.120 0.015 0.000 0.246 58 V C 2.087 178.127 176.094 -0.090 0.000 1.049 58 V CA 1.528 63.827 62.300 -0.002 0.000 1.024 58 V CB -0.574 31.254 31.823 0.008 0.000 0.648 58 V HN 0.123 nan 8.190 nan 0.000 0.447 59 F N 0.452 120.264 119.950 -0.230 0.000 2.134 59 F HA -0.160 4.377 4.527 0.016 0.000 0.299 59 F C 2.463 178.056 175.800 -0.346 0.000 1.097 59 F CA 2.097 59.968 58.000 -0.215 0.000 1.264 59 F CB -0.312 38.574 39.000 -0.189 0.000 1.001 59 F HN 0.009 nan 8.300 nan 0.000 0.479 60 K N 0.444 120.568 120.400 -0.460 0.000 2.063 60 K HA -0.245 4.084 4.320 0.015 0.000 0.208 60 K C 2.252 178.672 176.600 -0.301 0.000 1.048 60 K CA 1.632 57.494 56.287 -0.707 0.000 0.928 60 K CB -0.123 32.033 32.500 -0.572 0.000 0.713 60 K HN 0.146 nan 8.250 nan 0.000 0.442 61 K N -0.794 119.421 120.400 -0.308 0.000 2.076 61 K HA -0.094 4.234 4.320 0.015 0.000 0.204 61 K C 1.215 177.529 176.600 -0.476 0.000 1.051 61 K CA 1.141 57.157 56.287 -0.453 0.000 0.949 61 K CB 0.144 32.190 32.500 -0.757 0.000 0.726 61 K HN 0.154 nan 8.250 nan 0.000 0.443 62 Y N -0.394 119.865 120.300 -0.069 0.000 2.467 62 Y HA 0.287 4.846 4.550 0.014 0.000 0.250 62 Y C 1.175 177.090 175.900 0.025 0.000 1.155 62 Y CA -0.218 57.855 58.100 -0.045 0.000 1.249 62 Y CB 0.476 38.860 38.460 -0.126 0.000 1.146 62 Y HN 0.038 nan 8.280 nan 0.000 0.524 63 G N 0.244 109.140 108.800 0.161 0.000 2.531 63 G HA2 0.393 4.362 3.960 0.015 0.000 0.253 63 G HA3 0.393 4.362 3.960 0.015 0.000 0.253 63 G C -0.379 174.684 174.900 0.273 0.000 1.439 63 G CA -0.767 44.516 45.100 0.306 0.000 1.056 63 G HN 0.053 nan 8.290 nan 0.000 0.555 64 L N 0.511 121.871 121.223 0.229 0.000 2.426 64 L HA 0.277 4.626 4.340 0.015 0.000 0.271 64 L C 1.856 178.833 176.870 0.178 0.000 1.169 64 L CA -0.216 54.659 54.840 0.058 0.000 0.836 64 L CB 1.201 43.223 42.059 -0.061 0.000 1.112 64 L HN 0.599 nan 8.230 nan 0.000 0.465 65 A N 3.265 126.168 122.820 0.140 0.000 1.968 65 A HA 0.025 4.354 4.320 0.015 0.000 0.217 65 A C 0.691 178.335 177.584 0.100 0.000 1.169 65 A CA 0.893 53.008 52.037 0.131 0.000 0.638 65 A CB -0.163 18.895 19.000 0.098 0.000 0.812 65 A HN 0.825 nan 8.150 nan 0.000 0.446 66 N N -0.762 117.966 118.700 0.046 0.000 2.357 66 N HA 0.325 5.074 4.740 0.015 0.000 0.284 66 N C -1.213 174.272 175.510 -0.042 0.000 1.236 66 N CA -0.620 52.429 53.050 -0.002 0.000 0.774 66 N CB 1.092 39.572 38.487 -0.012 0.000 1.534 66 N HN 0.220 nan 8.380 nan 0.000 0.478 67 E N 0.649 120.809 120.200 -0.067 0.000 2.452 67 E HA 0.095 4.453 4.350 0.015 0.000 0.261 67 E C -0.405 176.132 176.600 -0.106 0.000 0.987 67 E CA 0.050 56.400 56.400 -0.083 0.000 0.926 67 E CB 0.459 30.107 29.700 -0.087 0.000 0.934 67 E HN 0.302 nan 8.360 nan 0.000 0.452 68 L N 6.345 127.487 121.223 -0.134 0.000 2.418 68 L HA 0.354 4.703 4.340 0.015 0.000 0.265 68 L C -1.632 175.038 176.870 -0.334 0.000 1.143 68 L CA -1.945 52.757 54.840 -0.230 0.000 0.809 68 L CB 0.395 42.314 42.059 -0.234 0.000 1.124 68 L HN 0.597 nan 8.230 nan 0.000 0.456 69 P HA -0.023 nan 4.420 nan 0.000 0.272 69 P C -0.851 176.088 177.300 -0.602 0.000 1.230 69 P CA -0.482 62.380 63.100 -0.397 0.000 0.788 69 P CB 0.462 31.978 31.700 -0.307 0.000 0.949 70 N N 1.197 119.688 118.700 -0.348 0.000 2.429 70 N HA -0.023 4.726 4.740 0.015 0.000 0.271 70 N C 0.598 175.941 175.510 -0.278 0.000 1.272 70 N CA -0.017 52.867 53.050 -0.276 0.000 0.921 70 N CB -0.005 38.401 38.487 -0.136 0.000 1.128 70 N HN 0.184 nan 8.380 nan 0.000 0.481 71 F N 3.078 123.005 119.950 -0.038 0.000 2.234 71 F HA -0.074 4.460 4.527 0.013 0.000 0.299 71 F C 2.097 177.827 175.800 -0.117 0.000 1.087 71 F CA 0.512 58.490 58.000 -0.037 0.000 1.340 71 F CB -0.073 38.947 39.000 0.033 0.000 1.031 71 F HN 0.496 nan 8.300 nan 0.000 0.500 72 L N -0.320 120.848 121.223 -0.091 0.000 2.005 72 L HA -0.208 4.141 4.340 0.015 0.000 0.207 72 L C 2.413 179.046 176.870 -0.396 0.000 1.072 72 L CA 1.506 56.097 54.840 -0.415 0.000 0.744 72 L CB -0.603 40.934 42.059 -0.870 0.000 0.895 72 L HN 0.097 nan 8.230 nan 0.000 0.433 73 E N -0.019 120.031 120.200 -0.250 0.000 2.058 73 E HA -0.299 4.060 4.350 0.015 0.000 0.194 73 E C 2.159 178.780 176.600 0.035 0.000 0.997 73 E CA 1.425 57.833 56.400 0.012 0.000 0.801 73 E CB -0.018 29.706 29.700 0.040 0.000 0.746 73 E HN 0.245 nan 8.360 nan 0.000 0.450 74 K N 0.331 120.731 120.400 0.000 0.000 2.280 74 K HA -0.074 4.255 4.320 0.015 0.000 0.202 74 K C 0.772 177.407 176.600 0.059 0.000 1.047 74 K CA 0.825 57.131 56.287 0.031 0.000 0.942 74 K CB 0.186 32.706 32.500 0.033 0.000 0.739 74 K HN 0.047 nan 8.250 nan 0.000 0.457 75 N N 0.898 119.631 118.700 0.054 0.000 2.328 75 N HA -0.012 4.736 4.740 0.015 0.000 0.247 75 N C -0.762 174.790 175.510 0.069 0.000 1.165 75 N CA 0.056 53.142 53.050 0.060 0.000 0.873 75 N CB 1.006 39.529 38.487 0.060 0.000 1.125 75 N HN 0.185 nan 8.380 nan 0.000 0.513 76 Q N -0.238 119.626 119.800 0.107 0.000 2.461 76 Q HA -0.222 4.126 4.340 0.015 0.000 0.273 76 Q C -0.795 175.368 176.000 0.272 0.000 1.163 76 Q CA 0.258 56.163 55.803 0.170 0.000 0.929 76 Q CB -1.582 27.218 28.738 0.103 0.000 1.334 76 Q HN 0.485 nan 8.270 nan 0.000 0.499 77 F N -2.275 117.682 119.950 0.012 0.000 3.057 77 F HA -0.287 4.248 4.527 0.013 0.000 0.287 77 F C 0.538 176.325 175.800 -0.020 0.000 0.834 77 F CA 0.845 58.844 58.000 -0.001 0.000 1.147 77 F CB -0.975 38.019 39.000 -0.010 0.000 1.245 77 F HN 0.354 nan 8.300 nan 0.000 0.509 78 N N 1.427 120.167 118.700 0.066 0.000 2.415 78 N HA 0.166 4.915 4.740 0.015 0.000 0.250 78 N C -1.628 173.859 175.510 -0.039 0.000 1.127 78 N CA -1.701 51.354 53.050 0.008 0.000 0.945 78 N CB 1.047 39.544 38.487 0.017 0.000 1.196 78 N HN -0.046 nan 8.380 nan 0.000 0.499 79 P HA -0.023 nan 4.420 nan 0.000 0.218 79 P C 1.409 178.696 177.300 -0.022 0.000 1.149 79 P CA 0.846 63.869 63.100 -0.129 0.000 0.817 79 P CB 0.458 31.949 31.700 -0.348 0.000 0.785 80 I N -0.624 119.894 120.570 -0.088 0.000 2.202 80 I HA -0.240 3.939 4.170 0.015 0.000 0.242 80 I C 1.865 178.051 176.117 0.116 0.000 1.091 80 I CA 1.404 62.771 61.300 0.112 0.000 1.368 80 I CB -0.646 37.388 38.000 0.056 0.000 1.058 80 I HN -0.077 nan 8.210 nan 0.000 0.410 81 N N 1.079 119.813 118.700 0.056 0.000 2.244 81 N HA -0.090 4.658 4.740 0.015 0.000 0.183 81 N C 1.854 177.396 175.510 0.053 0.000 1.016 81 N CA 1.434 54.515 53.050 0.053 0.000 0.866 81 N CB -0.421 38.092 38.487 0.043 0.000 0.980 81 N HN 0.347 nan 8.380 nan 0.000 0.430 82 A N 0.870 123.721 122.820 0.053 0.000 1.877 82 A HA -0.077 4.252 4.320 0.015 0.000 0.216 82 A C 2.199 179.794 177.584 0.018 0.000 1.186 82 A CA 1.019 53.092 52.037 0.061 0.000 0.620 82 A CB -0.787 18.233 19.000 0.033 0.000 0.822 82 A HN 0.234 nan 8.150 nan 0.000 0.443 83 L N -0.197 121.063 121.223 0.063 0.000 2.056 83 L HA -0.090 4.258 4.340 0.015 0.000 0.207 83 L C 2.451 179.342 176.870 0.034 0.000 1.078 83 L CA 2.311 57.167 54.840 0.027 0.000 0.749 83 L CB -0.598 41.519 42.059 0.098 0.000 0.901 83 L HN 0.478 nan 8.230 nan 0.000 0.433 84 R N -0.478 120.051 120.500 0.049 0.000 2.083 84 R HA -0.242 4.107 4.340 0.015 0.000 0.237 84 R C 2.357 178.636 176.300 -0.034 0.000 1.137 84 R CA 2.070 58.186 56.100 0.027 0.000 0.951 84 R CB -0.339 29.987 30.300 0.042 0.000 0.851 84 R HN 0.581 nan 8.270 nan 0.000 0.434 85 E N -0.856 119.292 120.200 -0.087 0.000 2.072 85 E HA -0.246 4.113 4.350 0.015 0.000 0.191 85 E C 1.787 178.085 176.600 -0.503 0.000 0.985 85 E CA 1.251 57.533 56.400 -0.195 0.000 0.801 85 E CB -0.247 29.399 29.700 -0.090 0.000 0.750 85 E HN 0.450 nan 8.360 nan 0.000 0.452 86 Y N 1.315 121.080 120.300 -0.892 0.000 2.097 86 Y HA -0.256 4.303 4.550 0.015 0.000 0.282 86 Y C 1.952 177.697 175.900 -0.258 0.000 1.152 86 Y CA 1.923 59.475 58.100 -0.914 0.000 1.136 86 Y CB -0.380 37.731 38.460 -0.582 0.000 0.975 86 Y HN 0.020 nan 8.280 nan 0.000 0.498 87 L N -0.751 120.514 121.223 0.069 0.000 2.083 87 L HA -0.233 4.116 4.340 0.015 0.000 0.209 87 L C 2.329 179.207 176.870 0.013 0.000 1.083 87 L CA 1.777 56.669 54.840 0.086 0.000 0.752 87 L CB -0.893 41.233 42.059 0.112 0.000 0.899 87 L HN 0.281 nan 8.230 nan 0.000 0.433 88 T N -0.509 114.019 114.554 -0.043 0.000 2.737 88 T HA -0.130 4.229 4.350 0.015 0.000 0.265 88 T C 2.008 176.682 174.700 -0.044 0.000 1.038 88 T CA 1.404 63.486 62.100 -0.030 0.000 1.144 88 T CB -0.216 68.633 68.868 -0.032 0.000 0.866 88 T HN 0.081 nan 8.240 nan 0.000 0.434 89 V N 0.606 120.440 119.914 -0.132 0.000 2.343 89 V HA -0.133 3.996 4.120 0.015 0.000 0.247 89 V C 2.075 178.099 176.094 -0.116 0.000 1.051 89 V CA 1.683 63.899 62.300 -0.140 0.000 1.036 89 V CB -0.904 30.762 31.823 -0.261 0.000 0.654 89 V HN 0.402 nan 8.190 nan 0.000 0.451 90 F N 1.287 121.183 119.950 -0.090 0.000 2.128 90 F HA -0.162 4.376 4.527 0.017 0.000 0.295 90 F C 2.907 178.773 175.800 0.110 0.000 1.100 90 F CA 1.779 59.767 58.000 -0.020 0.000 1.260 90 F CB -0.777 38.122 39.000 -0.168 0.000 1.009 90 F HN 0.261 nan 8.300 nan 0.000 0.476 91 T N -3.112 111.580 114.554 0.229 0.000 2.746 91 T HA -0.185 4.174 4.350 0.015 0.000 0.267 91 T C 1.852 176.626 174.700 0.123 0.000 1.039 91 T CA 1.859 64.058 62.100 0.164 0.000 1.142 91 T CB -1.105 67.825 68.868 0.103 0.000 0.866 91 T HN 0.156 nan 8.240 nan 0.000 0.444 92 T N 0.893 115.498 114.554 0.085 0.000 2.684 92 T HA -0.118 4.241 4.350 0.015 0.000 0.267 92 T C 1.781 176.498 174.700 0.028 0.000 1.036 92 T CA 1.886 64.003 62.100 0.028 0.000 1.148 92 T CB -0.598 68.257 68.868 -0.023 0.000 0.863 92 T HN 0.619 nan 8.240 nan 0.000 0.436 93 H N 0.398 119.505 119.070 0.061 0.000 2.319 93 H HA -0.000 4.565 4.556 0.016 0.000 0.299 93 H C 2.174 177.582 175.328 0.132 0.000 1.092 93 H CA 1.325 57.438 56.048 0.107 0.000 1.302 93 H CB -0.168 29.687 29.762 0.156 0.000 1.373 93 H HN 0.182 nan 8.280 nan 0.000 0.497 94 I N 0.760 121.501 120.570 0.286 0.000 2.315 94 I HA -0.216 3.963 4.170 0.015 0.000 0.248 94 I C 2.325 178.483 176.117 0.069 0.000 1.117 94 I CA 1.248 62.648 61.300 0.167 0.000 1.404 94 I CB -0.874 37.226 38.000 0.166 0.000 1.071 94 I HN 0.283 nan 8.210 nan 0.000 0.419 95 K N 1.118 121.555 120.400 0.062 0.000 2.057 95 K HA -0.225 4.104 4.320 0.015 0.000 0.207 95 K C 2.086 178.685 176.600 -0.002 0.000 1.049 95 K CA 1.561 57.860 56.287 0.019 0.000 0.931 95 K CB -0.014 32.495 32.500 0.015 0.000 0.714 95 K HN 0.256 nan 8.250 nan 0.000 0.440 96 E N 0.207 120.407 120.200 0.001 0.000 2.110 96 E HA -0.129 4.229 4.350 0.015 0.000 0.193 96 E C -0.378 176.214 176.600 -0.013 0.000 0.988 96 E CA 1.006 57.400 56.400 -0.010 0.000 0.804 96 E CB 0.212 29.899 29.700 -0.021 0.000 0.745 96 E HN 0.310 nan 8.360 nan 0.000 0.458 97 N N -0.121 118.577 118.700 -0.004 0.000 2.690 97 N HA 0.131 4.880 4.740 0.015 0.000 0.255 97 N C -2.414 173.035 175.510 -0.101 0.000 1.195 97 N CA -0.976 52.031 53.050 -0.073 0.000 0.790 97 N CB 1.886 40.351 38.487 -0.037 0.000 1.216 97 N HN -0.033 nan 8.380 nan 0.000 0.528 98 P HA -0.086 nan 4.420 nan 0.000 0.221 98 P C 0.646 177.840 177.300 -0.177 0.000 1.150 98 P CA 1.002 64.032 63.100 -0.117 0.000 0.800 98 P CB 0.436 32.075 31.700 -0.102 0.000 0.787 99 E N -0.464 119.609 120.200 -0.210 0.000 2.160 99 E HA -0.146 4.213 4.350 0.015 0.000 0.195 99 E C 1.903 178.322 176.600 -0.301 0.000 0.991 99 E CA 0.844 57.102 56.400 -0.235 0.000 0.810 99 E CB -0.871 28.683 29.700 -0.243 0.000 0.742 99 E HN 0.172 nan 8.360 nan 0.000 0.466 100 I N 0.551 120.908 120.570 -0.354 0.000 2.361 100 I HA -0.143 4.036 4.170 0.015 0.000 0.251 100 I C 2.189 177.964 176.117 -0.571 0.000 1.133 100 I CA 1.461 62.444 61.300 -0.529 0.000 1.413 100 I CB -1.410 36.330 38.000 -0.434 0.000 1.073 100 I HN 0.186 nan 8.210 nan 0.000 0.424 101 G N 0.253 108.816 108.800 -0.396 0.000 2.404 101 G HA2 -0.209 3.760 3.960 0.015 0.000 0.215 101 G HA3 -0.209 3.760 3.960 0.015 0.000 0.215 101 G C 1.656 176.399 174.900 -0.260 0.000 1.174 101 G CA 1.194 46.083 45.100 -0.352 0.000 0.780 101 G HN 0.297 nan 8.290 nan 0.000 0.537 102 T N 1.565 115.976 114.554 -0.238 0.000 2.684 102 T HA -0.086 4.273 4.350 0.015 0.000 0.267 102 T C 2.422 177.087 174.700 -0.058 0.000 1.036 102 T CA 1.139 63.128 62.100 -0.185 0.000 1.148 102 T CB -0.258 68.482 68.868 -0.213 0.000 0.863 102 T HN 0.137 nan 8.240 nan 0.000 0.436 103 L N 0.561 121.725 121.223 -0.097 0.000 2.056 103 L HA -0.027 4.322 4.340 0.015 0.000 0.207 103 L C 3.073 180.036 176.870 0.156 0.000 1.078 103 L CA 1.105 55.974 54.840 0.048 0.000 0.749 103 L CB -0.699 41.313 42.059 -0.078 0.000 0.901 103 L HN 0.246 nan 8.230 nan 0.000 0.433 104 A N -0.660 122.150 122.820 -0.018 0.000 1.902 104 A HA -0.281 4.047 4.320 0.015 0.000 0.217 104 A C 2.188 179.772 177.584 -0.001 0.000 1.181 104 A CA 1.433 53.453 52.037 -0.028 0.000 0.623 104 A CB -0.890 17.795 19.000 -0.525 0.000 0.818 104 A HN 0.420 nan 8.150 nan 0.000 0.443 105 Y N 0.527 120.749 120.300 -0.129 0.000 2.128 105 Y HA -0.255 4.306 4.550 0.018 0.000 0.284 105 Y C 2.413 178.332 175.900 0.031 0.000 1.154 105 Y CA 2.316 60.392 58.100 -0.039 0.000 1.149 105 Y CB -0.315 38.139 38.460 -0.009 0.000 0.976 105 Y HN 0.556 nan 8.280 nan 0.000 0.505 106 E N -0.219 120.067 120.200 0.144 0.000 2.049 106 E HA -0.267 4.092 4.350 0.015 0.000 0.198 106 E C 1.975 178.589 176.600 0.024 0.000 1.007 106 E CA 1.802 58.259 56.400 0.095 0.000 0.809 106 E CB -0.079 29.703 29.700 0.136 0.000 0.749 106 E HN 0.506 nan 8.360 nan 0.000 0.450 107 E N 0.221 120.448 120.200 0.046 0.000 2.107 107 E HA -0.126 4.233 4.350 0.015 0.000 0.191 107 E C 2.283 178.868 176.600 -0.024 0.000 0.982 107 E CA 0.667 57.076 56.400 0.016 0.000 0.809 107 E CB -0.132 29.586 29.700 0.030 0.000 0.756 107 E HN 0.467 nan 8.360 nan 0.000 0.459 108 I N 0.761 121.301 120.570 -0.050 0.000 2.252 108 I HA -0.239 3.940 4.170 0.015 0.000 0.245 108 I C 2.108 178.176 176.117 -0.081 0.000 1.102 108 I CA 0.702 61.966 61.300 -0.060 0.000 1.385 108 I CB -0.095 37.857 38.000 -0.079 0.000 1.064 108 I HN 0.060 nan 8.210 nan 0.000 0.414 109 I N 0.257 120.719 120.570 -0.180 0.000 2.406 109 I HA -0.100 4.079 4.170 0.015 0.000 0.249 109 I C 1.312 177.386 176.117 -0.071 0.000 1.122 109 I CA 1.251 62.454 61.300 -0.160 0.000 1.431 109 I CB -0.675 37.140 38.000 -0.308 0.000 1.087 109 I HN 0.117 nan 8.210 nan 0.000 0.424 110 K N 1.991 122.359 120.400 -0.054 0.000 2.579 110 K HA 0.151 4.480 4.320 0.015 0.000 0.225 110 K C -0.150 176.438 176.600 -0.021 0.000 0.992 110 K CA -0.306 55.967 56.287 -0.024 0.000 1.018 110 K CB 0.777 33.272 32.500 -0.008 0.000 1.249 110 K HN 0.054 nan 8.250 nan 0.000 0.489 111 E N 2.589 122.777 120.200 -0.019 0.000 2.415 111 E HA 0.002 4.360 4.350 0.015 0.000 0.263 111 E C -0.610 175.974 176.600 -0.027 0.000 0.995 111 E CA 0.119 56.507 56.400 -0.020 0.000 0.915 111 E CB 0.662 30.355 29.700 -0.013 0.000 0.951 111 E HN 0.604 nan 8.360 nan 0.000 0.449 112 S N 2.843 118.519 115.700 -0.041 0.000 2.715 112 S HA 0.596 5.075 4.470 0.015 0.000 0.307 112 S C 0.810 175.378 174.600 -0.052 0.000 1.119 112 S CA -0.290 57.876 58.200 -0.057 0.000 0.937 112 S CB 1.480 64.615 63.200 -0.108 0.000 1.150 112 S HN 0.591 nan 8.310 nan 0.000 0.521 113 A N 0.491 123.279 122.820 -0.053 0.000 2.125 113 A HA 0.013 4.342 4.320 0.015 0.000 0.219 113 A C 2.063 179.636 177.584 -0.018 0.000 1.156 113 A CA 0.901 52.919 52.037 -0.032 0.000 0.671 113 A CB -0.712 18.274 19.000 -0.022 0.000 0.794 113 A HN 0.820 nan 8.150 nan 0.000 0.459 114 R N -1.081 119.392 120.500 -0.045 0.000 2.307 114 R HA 0.043 4.392 4.340 0.015 0.000 0.199 114 R C 1.806 178.122 176.300 0.026 0.000 1.000 114 R CA 0.553 56.685 56.100 0.052 0.000 1.023 114 R CB -0.354 29.919 30.300 -0.045 0.000 0.908 114 R HN 0.495 nan 8.270 nan 0.000 0.473 115 L N 1.538 122.741 121.223 -0.033 0.000 1.989 115 L HA -0.183 4.166 4.340 0.015 0.000 0.211 115 L C 1.877 178.698 176.870 -0.082 0.000 1.071 115 L CA 1.953 56.757 54.840 -0.060 0.000 0.749 115 L CB -0.287 41.745 42.059 -0.045 0.000 0.890 115 L HN 0.018 nan 8.230 nan 0.000 0.431 116 E N -0.158 119.997 120.200 -0.074 0.000 2.153 116 E HA -0.252 4.107 4.350 0.015 0.000 0.194 116 E C 2.200 178.715 176.600 -0.141 0.000 0.988 116 E CA 1.154 57.499 56.400 -0.091 0.000 0.811 116 E CB -0.142 29.516 29.700 -0.071 0.000 0.746 116 E HN 0.479 nan 8.360 nan 0.000 0.466 117 K N 1.203 121.485 120.400 -0.197 0.000 2.057 117 K HA -0.075 4.253 4.320 0.015 0.000 0.206 117 K C 2.184 178.652 176.600 -0.221 0.000 1.050 117 K CA 1.165 57.252 56.287 -0.334 0.000 0.935 117 K CB -0.202 31.811 32.500 -0.811 0.000 0.715 117 K HN 0.261 nan 8.250 nan 0.000 0.439 118 I N -2.585 117.880 120.570 -0.176 0.000 3.226 118 I HA 0.025 4.204 4.170 0.015 0.000 0.277 118 I C 1.980 178.015 176.117 -0.136 0.000 1.243 118 I CA 0.501 61.718 61.300 -0.138 0.000 1.459 118 I CB -0.152 37.486 38.000 -0.604 0.000 1.093 118 I HN 0.015 nan 8.210 nan 0.000 0.453 119 K N 2.169 122.482 120.400 -0.145 0.000 2.052 119 K HA -0.155 4.174 4.320 0.015 0.000 0.215 119 K C -0.496 176.058 176.600 -0.076 0.000 1.053 119 K CA 2.573 58.807 56.287 -0.088 0.000 0.934 119 K CB -1.021 31.433 32.500 -0.078 0.000 0.717 119 K HN 0.351 nan 8.250 nan 0.000 0.450 120 P HA -0.118 nan 4.420 nan 0.000 0.233 120 P C 0.397 177.551 177.300 -0.242 0.000 1.167 120 P CA 1.188 64.131 63.100 -0.263 0.000 0.770 120 P CB -0.104 31.361 31.700 -0.391 0.000 0.837 121 Y N -3.018 117.338 120.300 0.093 0.000 2.583 121 Y HA 0.097 4.656 4.550 0.015 0.000 0.293 121 Y C 1.943 178.063 175.900 0.366 0.000 1.157 121 Y CA 0.402 58.620 58.100 0.197 0.000 1.315 121 Y CB -0.107 38.504 38.460 0.251 0.000 1.021 121 Y HN -0.071 nan 8.280 nan 0.000 0.536 122 F N -2.538 117.567 119.950 0.259 0.000 1.721 122 F HA 0.050 4.585 4.527 0.013 0.000 0.252 122 F C 1.343 177.296 175.800 0.256 0.000 1.228 122 F CA -0.169 58.014 58.000 0.304 0.000 1.311 122 F CB -0.659 38.567 39.000 0.377 0.000 1.923 122 F HN -0.281 nan 8.300 nan 0.000 0.231 123 I N 1.350 122.178 120.570 0.430 0.000 2.286 123 I HA -0.168 4.011 4.170 0.015 0.000 0.248 123 I C 2.531 178.763 176.117 0.191 0.000 1.115 123 I CA 1.754 63.234 61.300 0.302 0.000 1.392 123 I CB -0.956 37.155 38.000 0.185 0.000 1.065 123 I HN 0.466 nan 8.210 nan 0.000 0.418 124 G N 0.150 109.020 108.800 0.117 0.000 2.491 124 G HA2 -0.261 3.708 3.960 0.015 0.000 0.218 124 G HA3 -0.261 3.708 3.960 0.015 0.000 0.218 124 G C 1.755 176.719 174.900 0.107 0.000 1.180 124 G CA 1.170 46.313 45.100 0.071 0.000 0.774 124 G HN 0.392 nan 8.290 nan 0.000 0.562 125 S N 0.127 115.913 115.700 0.144 0.000 2.387 125 S HA -0.012 4.466 4.470 0.015 0.000 0.226 125 S C 1.880 176.702 174.600 0.370 0.000 1.026 125 S CA 0.654 58.996 58.200 0.237 0.000 0.972 125 S CB -0.362 62.972 63.200 0.223 0.000 0.814 125 S HN 0.366 nan 8.310 nan 0.000 0.477 126 F N 2.389 122.353 119.950 0.022 0.000 2.192 126 F HA -0.145 4.389 4.527 0.012 0.000 0.301 126 F C 2.101 177.928 175.800 0.044 0.000 1.079 126 F CA 1.321 59.118 58.000 -0.339 0.000 1.303 126 F CB -0.116 38.532 39.000 -0.588 0.000 1.024 126 F HN 0.222 nan 8.300 nan 0.000 0.494 127 E N -0.455 119.824 120.200 0.132 0.000 2.478 127 E HA -0.188 4.171 4.350 0.015 0.000 0.198 127 E C 1.828 178.425 176.600 -0.005 0.000 1.046 127 E CA 0.244 56.674 56.400 0.051 0.000 0.870 127 E CB -0.144 29.599 29.700 0.072 0.000 0.818 127 E HN 0.611 nan 8.360 nan 0.000 0.527 128 Q N 0.193 120.027 119.800 0.056 0.000 2.368 128 Q HA -0.173 4.176 4.340 0.015 0.000 0.210 128 Q C 2.013 177.900 176.000 -0.189 0.000 0.982 128 Q CA 0.412 56.227 55.803 0.021 0.000 0.884 128 Q CB -0.032 28.833 28.738 0.212 0.000 0.933 128 Q HN 0.240 nan 8.270 nan 0.000 0.460 129 L N 1.496 122.482 121.223 -0.395 0.000 2.012 129 L HA -0.247 4.102 4.340 0.015 0.000 0.210 129 L C 2.206 178.868 176.870 -0.348 0.000 1.073 129 L CA 1.985 56.435 54.840 -0.651 0.000 0.748 129 L CB -0.546 41.092 42.059 -0.702 0.000 0.891 129 L HN 0.041 nan 8.230 nan 0.000 0.431 130 K N -0.248 120.025 120.400 -0.212 0.000 2.020 130 K HA -0.270 4.059 4.320 0.015 0.000 0.212 130 K C 2.027 178.589 176.600 -0.064 0.000 1.050 130 K CA 2.045 58.261 56.287 -0.118 0.000 0.929 130 K CB -0.293 32.170 32.500 -0.061 0.000 0.714 130 K HN 0.717 nan 8.250 nan 0.000 0.443 131 E N 0.395 120.561 120.200 -0.057 0.000 2.106 131 E HA -0.199 4.160 4.350 0.015 0.000 0.192 131 E C 2.027 178.617 176.600 -0.017 0.000 0.984 131 E CA 1.306 57.697 56.400 -0.017 0.000 0.806 131 E CB -0.339 29.352 29.700 -0.014 0.000 0.750 131 E HN 0.404 nan 8.360 nan 0.000 0.458 132 I N 1.142 121.671 120.570 -0.068 0.000 2.202 132 I HA -0.259 3.920 4.170 0.015 0.000 0.242 132 I C 2.565 178.759 176.117 0.129 0.000 1.091 132 I CA 1.040 62.323 61.300 -0.029 0.000 1.368 132 I CB -0.199 37.725 38.000 -0.127 0.000 1.058 132 I HN 0.143 nan 8.210 nan 0.000 0.410 133 L N -0.105 121.160 121.223 0.070 0.000 2.046 133 L HA -0.254 4.095 4.340 0.015 0.000 0.208 133 L C 2.637 179.753 176.870 0.410 0.000 1.077 133 L CA 1.491 56.468 54.840 0.229 0.000 0.747 133 L CB -0.649 41.315 42.059 -0.158 0.000 0.896 133 L HN 0.322 nan 8.230 nan 0.000 0.432 134 Q N -0.452 119.489 119.800 0.235 0.000 2.119 134 Q HA -0.250 4.098 4.340 0.015 0.000 0.201 134 Q C 2.128 178.214 176.000 0.143 0.000 0.972 134 Q CA 1.508 57.441 55.803 0.217 0.000 0.847 134 Q CB -0.027 28.792 28.738 0.135 0.000 0.903 134 Q HN 0.341 nan 8.270 nan 0.000 0.433 135 E N 0.295 120.562 120.200 0.112 0.000 2.072 135 E HA -0.123 4.236 4.350 0.015 0.000 0.191 135 E C 1.912 178.503 176.600 -0.015 0.000 0.985 135 E CA 1.462 57.904 56.400 0.070 0.000 0.801 135 E CB -0.529 29.217 29.700 0.077 0.000 0.750 135 E HN 0.368 nan 8.360 nan 0.000 0.452 136 G N 0.593 109.370 108.800 -0.038 0.000 2.440 136 G HA2 -0.362 3.607 3.960 0.015 0.000 0.218 136 G HA3 -0.362 3.607 3.960 0.015 0.000 0.218 136 G C 1.539 176.296 174.900 -0.238 0.000 1.154 136 G CA 0.948 45.802 45.100 -0.410 0.000 0.767 136 G HN 0.460 nan 8.290 nan 0.000 0.552 137 E N 0.325 120.525 120.200 0.001 0.000 2.077 137 E HA -0.176 4.183 4.350 0.015 0.000 0.193 137 E C 2.330 178.825 176.600 -0.174 0.000 0.989 137 E CA 1.281 57.567 56.400 -0.189 0.000 0.800 137 E CB -0.210 29.337 29.700 -0.256 0.000 0.746 137 E HN 0.459 nan 8.360 nan 0.000 0.452 138 K N 0.131 120.481 120.400 -0.084 0.000 2.097 138 K HA -0.176 4.153 4.320 0.015 0.000 0.206 138 K C 1.840 178.391 176.600 -0.082 0.000 1.049 138 K CA 1.516 57.766 56.287 -0.062 0.000 0.933 138 K CB 0.058 32.552 32.500 -0.011 0.000 0.717 138 K HN 0.210 nan 8.250 nan 0.000 0.442 139 Q N -0.950 118.785 119.800 -0.109 0.000 2.365 139 Q HA 0.073 4.422 4.340 0.015 0.000 0.203 139 Q C 0.477 176.391 176.000 -0.143 0.000 0.929 139 Q CA 0.416 56.152 55.803 -0.112 0.000 0.948 139 Q CB 0.740 29.412 28.738 -0.110 0.000 1.043 139 Q HN 0.619 nan 8.270 nan 0.000 0.505 140 G N 0.905 109.592 108.800 -0.188 0.000 2.143 140 G HA2 -0.298 3.671 3.960 0.015 0.000 0.248 140 G HA3 -0.298 3.671 3.960 0.015 0.000 0.248 140 G C 0.723 175.465 174.900 -0.264 0.000 0.991 140 G CA 0.576 45.562 45.100 -0.190 0.000 0.689 140 G HN 0.448 nan 8.290 nan 0.000 0.522 141 V N -4.416 115.276 119.914 -0.369 0.000 3.621 141 V HA 0.697 4.826 4.120 0.015 0.000 0.263 141 V C 0.682 176.593 176.094 -0.306 0.000 1.272 141 V CA 0.131 62.236 62.300 -0.325 0.000 1.080 141 V CB -0.167 31.437 31.823 -0.364 0.000 0.816 141 V HN 0.248 nan 8.190 nan 0.000 0.451 142 F N 1.674 121.396 119.950 -0.379 0.000 2.508 142 F HA 0.745 5.280 4.527 0.013 0.000 0.325 142 F C 0.067 175.445 175.800 -0.704 0.000 1.090 142 F CA -1.708 56.127 58.000 -0.276 0.000 0.945 142 F CB 1.263 40.306 39.000 0.071 0.000 1.156 142 F HN 0.108 nan 8.300 nan 0.000 0.463 143 H N 4.442 123.535 119.070 0.039 0.000 2.906 143 H HA 0.481 5.046 4.556 0.015 0.000 0.324 143 H C -1.163 173.990 175.328 -0.291 0.000 0.973 143 H CA -0.491 55.395 56.048 -0.271 0.000 1.321 143 H CB 1.699 31.346 29.762 -0.192 0.000 1.535 143 H HN 0.590 nan 8.280 nan 0.000 0.518 144 F N -0.826 118.954 119.950 -0.283 0.000 2.686 144 F HA 0.416 4.949 4.527 0.010 0.000 0.311 144 F C -0.806 174.718 175.800 -0.461 0.000 1.128 144 F CA -1.139 56.626 58.000 -0.392 0.000 0.946 144 F CB 0.692 39.595 39.000 -0.161 0.000 1.336 144 F HN 0.092 nan 8.300 nan 0.000 0.457 145 F N 0.149 120.247 119.950 0.247 0.000 2.505 145 F HA 0.291 4.825 4.527 0.011 0.000 0.289 145 F C 1.120 177.047 175.800 0.212 0.000 1.101 145 F CA 0.538 58.626 58.000 0.147 0.000 1.446 145 F CB 0.316 39.363 39.000 0.079 0.000 1.123 145 F HN 0.515 nan 8.300 nan 0.000 0.564 146 S N -0.020 115.950 115.700 0.449 0.000 2.733 146 S HA 0.321 4.800 4.470 0.015 0.000 0.294 146 S C 0.613 175.385 174.600 0.287 0.000 1.149 146 S CA -0.677 57.727 58.200 0.340 0.000 1.034 146 S CB 0.702 64.078 63.200 0.293 0.000 1.015 146 S HN 0.173 nan 8.310 nan 0.000 0.486 147 I N 5.451 126.187 120.570 0.277 0.000 2.151 147 I HA -0.143 4.036 4.170 0.015 0.000 0.243 147 I C 1.714 177.842 176.117 0.017 0.000 1.080 147 I CA 2.008 63.346 61.300 0.064 0.000 1.339 147 I CB -0.393 37.708 38.000 0.167 0.000 1.039 147 I HN 0.736 nan 8.210 nan 0.000 0.409 148 N N -0.360 118.418 118.700 0.129 0.000 2.142 148 N HA -0.235 4.514 4.740 0.015 0.000 0.186 148 N C 1.978 177.676 175.510 0.314 0.000 1.023 148 N CA 1.782 54.951 53.050 0.198 0.000 0.852 148 N CB -0.691 37.898 38.487 0.169 0.000 0.998 148 N HN 0.645 nan 8.380 nan 0.000 0.424 149 H N -0.138 119.014 119.070 0.136 0.000 2.353 149 H HA -0.055 4.510 4.556 0.015 0.000 0.300 149 H C 1.254 176.679 175.328 0.162 0.000 1.090 149 H CA 1.572 57.707 56.048 0.145 0.000 1.327 149 H CB 0.358 30.179 29.762 0.098 0.000 1.383 149 H HN 0.134 nan 8.280 nan 0.000 0.508 150 T N 0.728 115.364 114.554 0.136 0.000 2.777 150 T HA -0.109 4.250 4.350 0.015 0.000 0.266 150 T C 2.092 176.811 174.700 0.032 0.000 1.040 150 T CA 1.231 63.315 62.100 -0.028 0.000 1.141 150 T CB -0.133 68.468 68.868 -0.445 0.000 0.868 150 T HN 0.291 nan 8.240 nan 0.000 0.444 151 I N 0.578 121.128 120.570 -0.032 0.000 2.163 151 I HA -0.241 3.938 4.170 0.015 0.000 0.243 151 I C 2.624 178.727 176.117 -0.023 0.000 1.085 151 I CA 1.426 62.675 61.300 -0.085 0.000 1.347 151 I CB -0.398 37.521 38.000 -0.134 0.000 1.044 151 I HN 0.371 nan 8.210 nan 0.000 0.408 152 H N -1.427 117.743 119.070 0.167 0.000 2.428 152 H HA -0.197 4.365 4.556 0.010 0.000 0.296 152 H C 1.887 177.374 175.328 0.265 0.000 1.062 152 H CA 1.705 57.880 56.048 0.212 0.000 1.350 152 H CB -0.193 29.677 29.762 0.180 0.000 1.403 152 H HN 0.510 nan 8.280 nan 0.000 0.533 153 W N 1.977 123.395 121.300 0.198 0.000 2.354 153 W HA -0.143 4.524 4.660 0.011 0.000 0.315 153 W C 2.190 178.742 176.519 0.056 0.000 1.206 153 W CA 1.210 58.614 57.345 0.098 0.000 1.290 153 W CB -0.737 28.720 29.460 -0.004 0.000 1.152 153 W HN -0.017 nan 8.180 nan 0.000 0.489 154 I N 0.175 120.724 120.570 -0.035 0.000 2.208 154 I HA -0.364 3.815 4.170 0.015 0.000 0.245 154 I C 2.354 178.447 176.117 -0.040 0.000 1.097 154 I CA 1.897 63.066 61.300 -0.218 0.000 1.363 154 I CB -1.095 36.853 38.000 -0.086 0.000 1.051 154 I HN -0.052 nan 8.210 nan 0.000 0.413 155 T N 0.100 114.729 114.554 0.125 0.000 2.665 155 T HA -0.195 4.163 4.350 0.015 0.000 0.268 155 T C 2.136 176.967 174.700 0.218 0.000 1.035 155 T CA 1.962 64.246 62.100 0.307 0.000 1.151 155 T CB -0.251 68.798 68.868 0.303 0.000 0.862 155 T HN 0.301 nan 8.240 nan 0.000 0.438 156 S N 1.015 116.798 115.700 0.138 0.000 2.359 156 S HA -0.032 4.447 4.470 0.015 0.000 0.224 156 S C 2.065 176.538 174.600 -0.211 0.000 1.035 156 S CA 1.059 59.222 58.200 -0.062 0.000 1.018 156 S CB -0.450 62.692 63.200 -0.097 0.000 0.876 156 S HN 0.414 nan 8.310 nan 0.000 0.448 157 I N 0.938 121.328 120.570 -0.300 0.000 2.226 157 I HA -0.131 4.048 4.170 0.015 0.000 0.245 157 I C 2.124 178.208 176.117 -0.055 0.000 1.100 157 I CA 0.891 62.034 61.300 -0.261 0.000 1.374 157 I CB -0.352 37.373 38.000 -0.457 0.000 1.057 157 I HN 0.143 nan 8.210 nan 0.000 0.413 158 V N 0.594 120.503 119.914 -0.008 0.000 2.407 158 V HA -0.168 3.961 4.120 0.015 0.000 0.245 158 V C 2.091 178.233 176.094 0.080 0.000 1.041 158 V CA 1.519 63.875 62.300 0.094 0.000 1.040 158 V CB -0.230 31.727 31.823 0.223 0.000 0.671 158 V HN 0.353 nan 8.190 nan 0.000 0.455 159 L N -2.404 118.837 121.223 0.030 0.000 2.388 159 L HA 0.245 4.594 4.340 0.015 0.000 0.209 159 L C 0.981 177.774 176.870 -0.127 0.000 1.061 159 L CA 0.119 54.931 54.840 -0.047 0.000 0.834 159 L CB -0.043 41.985 42.059 -0.052 0.000 1.029 159 L HN 0.250 nan 8.230 nan 0.000 0.473 160 F N 4.320 124.059 119.950 -0.352 0.000 2.538 160 F HA 0.190 4.725 4.527 0.014 0.000 0.371 160 F C -1.645 174.042 175.800 -0.188 0.000 1.087 160 F CA -2.303 55.437 58.000 -0.434 0.000 1.250 160 F CB 0.313 38.951 39.000 -0.603 0.000 1.110 160 F HN -0.158 nan 8.300 nan 0.000 0.570 161 P HA 0.079 nan 4.420 nan 0.000 0.271 161 P C -0.857 176.415 177.300 -0.046 0.000 1.218 161 P CA -0.062 62.867 63.100 -0.286 0.000 0.780 161 P CB 0.849 32.309 31.700 -0.401 0.000 0.901 162 K N -1.639 118.770 120.400 0.014 0.000 3.472 162 K HA -0.227 4.102 4.320 0.015 0.000 0.315 162 K C 0.202 176.892 176.600 0.150 0.000 1.320 162 K CA 0.758 57.081 56.287 0.060 0.000 0.962 162 K CB -1.835 30.687 32.500 0.036 0.000 1.251 162 K HN 0.431 nan 8.250 nan 0.000 0.443 169 S N 2.052 117.754 115.700 0.003 0.000 2.374 169 S HA -0.201 4.278 4.470 0.015 0.000 0.227 169 S C 2.057 176.668 174.600 0.018 0.000 1.037 169 S CA 2.143 60.351 58.200 0.014 0.000 1.024 169 S CB 0.105 63.313 63.200 0.014 0.000 0.861 169 S HN 0.572 nan 8.310 nan 0.000 0.456 170 A N 1.443 124.271 122.820 0.014 0.000 1.873 170 A HA -0.165 4.164 4.320 0.015 0.000 0.218 170 A C 1.930 179.528 177.584 0.022 0.000 1.193 170 A CA 2.113 54.160 52.037 0.017 0.000 0.629 170 A CB -1.153 17.855 19.000 0.013 0.000 0.826 170 A HN 0.567 nan 8.150 nan 0.000 0.447 171 D N -0.620 119.792 120.400 0.020 0.000 2.218 171 D HA -0.109 4.540 4.640 0.015 0.000 0.204 171 D C 1.825 178.146 176.300 0.035 0.000 0.976 171 D CA 0.970 54.986 54.000 0.026 0.000 0.853 171 D CB -0.274 40.538 40.800 0.020 0.000 0.939 171 D HN 0.476 nan 8.370 nan 0.000 0.481 172 L N 0.023 121.265 121.223 0.031 0.000 1.988 172 L HA -0.168 4.181 4.340 0.015 0.000 0.207 172 L C 2.253 179.146 176.870 0.039 0.000 1.071 172 L CA 1.043 55.905 54.840 0.036 0.000 0.744 172 L CB -0.199 41.880 42.059 0.032 0.000 0.893 172 L HN -0.138 nan 8.230 nan 0.000 0.433 173 V N -0.648 119.289 119.914 0.039 0.000 2.255 173 V HA -0.300 3.829 4.120 0.015 0.000 0.247 173 V C 2.630 178.755 176.094 0.051 0.000 1.051 173 V CA 2.140 64.465 62.300 0.042 0.000 1.018 173 V CB -0.513 31.333 31.823 0.039 0.000 0.641 173 V HN 0.478 nan 8.190 nan 0.000 0.445 174 S N -1.073 114.659 115.700 0.053 0.000 2.399 174 S HA -0.167 4.312 4.470 0.015 0.000 0.231 174 S C 2.108 176.754 174.600 0.078 0.000 1.022 174 S CA 1.329 59.568 58.200 0.064 0.000 0.983 174 S CB -0.275 62.958 63.200 0.055 0.000 0.803 174 S HN 0.482 nan 8.310 nan 0.000 0.480 175 R N 0.451 120.998 120.500 0.079 0.000 2.092 175 R HA 0.093 4.442 4.340 0.015 0.000 0.231 175 R C 2.101 178.489 176.300 0.148 0.000 1.119 175 R CA 1.064 57.227 56.100 0.105 0.000 0.970 175 R CB -0.310 30.051 30.300 0.101 0.000 0.864 175 R HN 0.389 nan 8.270 nan 0.000 0.440 176 I N 0.383 121.024 120.570 0.119 0.000 2.142 176 I HA -0.304 3.875 4.170 0.015 0.000 0.240 176 I C 2.123 178.326 176.117 0.144 0.000 1.078 176 I CA 1.441 62.827 61.300 0.144 0.000 1.343 176 I CB -0.239 37.767 38.000 0.010 0.000 1.046 176 I HN 0.132 nan 8.210 nan 0.000 0.405 177 I N 0.068 120.689 120.570 0.085 0.000 2.208 177 I HA -0.337 3.842 4.170 0.015 0.000 0.245 177 I C 2.801 178.992 176.117 0.123 0.000 1.097 177 I CA 1.631 62.978 61.300 0.079 0.000 1.363 177 I CB -0.411 37.654 38.000 0.108 0.000 1.051 177 I HN 0.268 nan 8.210 nan 0.000 0.413 178 S N 0.936 116.710 115.700 0.125 0.000 2.383 178 S HA -0.195 4.284 4.470 0.015 0.000 0.229 178 S C 2.189 176.863 174.600 0.123 0.000 1.030 178 S CA 1.377 59.650 58.200 0.122 0.000 1.002 178 S CB -0.248 63.014 63.200 0.104 0.000 0.829 178 S HN 0.462 nan 8.310 nan 0.000 0.467 179 A N 0.607 123.511 122.820 0.140 0.000 2.070 179 A HA 0.165 4.494 4.320 0.015 0.000 0.220 179 A C 2.096 179.722 177.584 0.071 0.000 1.159 179 A CA 1.173 53.273 52.037 0.104 0.000 0.656 179 A CB -0.466 18.631 19.000 0.162 0.000 0.800 179 A HN 0.612 nan 8.150 nan 0.000 0.453 180 L N -1.124 120.158 121.223 0.098 0.000 2.357 180 L HA -0.013 4.336 4.340 0.015 0.000 0.211 180 L C 2.611 179.652 176.870 0.284 0.000 1.075 180 L CA 1.285 56.188 54.840 0.105 0.000 0.830 180 L CB -0.332 41.629 42.059 -0.164 0.000 0.996 180 L HN 0.502 nan 8.230 nan 0.000 0.467 181 T N -4.342 110.390 114.554 0.297 0.000 3.088 181 T HA -0.017 4.341 4.350 0.015 0.000 0.259 181 T C 0.451 175.314 174.700 0.271 0.000 1.122 181 T CA -0.096 62.214 62.100 0.350 0.000 1.095 181 T CB -0.492 68.534 68.868 0.263 0.000 0.930 181 T HN 0.053 nan 8.240 nan 0.000 0.508 182 D N 1.737 122.239 120.400 0.170 0.000 2.383 182 D HA 0.356 5.004 4.640 0.015 0.000 0.252 182 D C 0.059 176.319 176.300 -0.066 0.000 1.166 182 D CA 0.138 54.170 54.000 0.053 0.000 0.879 182 D CB 0.899 41.726 40.800 0.045 0.000 1.164 182 D HN 0.305 nan 8.370 nan 0.000 0.462 183 K N 0.000 120.260 120.400 -0.234 0.000 2.780 183 K HA 0.000 4.329 4.320 0.015 0.000 0.191 183 K CA 0.000 55.993 56.287 -0.490 0.000 0.838 183 K CB 0.000 32.105 32.500 -0.659 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543