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 2r9n_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.907 176.870 0.061 0.000 1.165 1 L CA 0.000 54.871 54.840 0.052 0.000 0.813 1 L CB 0.000 42.094 42.059 0.059 0.000 0.961 2 P HA 0.142 nan 4.420 nan 0.000 0.267 2 P C -0.178 177.184 177.300 0.104 0.000 1.200 2 P CA -0.260 62.862 63.100 0.036 0.000 0.772 2 P CB 0.698 32.372 31.700 -0.043 0.000 0.855 3 D N -0.638 119.784 120.400 0.036 0.000 2.178 3 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 3 D C 0.535 176.882 176.300 0.079 0.000 0.974 3 D CA 1.228 55.258 54.000 0.050 0.000 0.841 3 D CB 0.087 40.879 40.800 -0.012 0.000 0.953 3 D HN 0.494 nan 8.370 nan 0.000 0.478 4 S N -1.243 114.400 115.700 -0.097 0.000 2.556 4 S HA 0.680 5.150 4.470 -0.000 0.000 0.271 4 S C -0.873 173.368 174.600 -0.598 0.000 1.135 4 S CA -0.885 57.105 58.200 -0.350 0.000 0.858 4 S CB 2.717 65.790 63.200 -0.212 0.000 1.114 4 S HN -0.178 nan 8.310 nan 0.000 0.468 5 V N 1.337 120.712 119.914 -0.899 0.000 2.888 5 V HA 0.707 4.826 4.120 -0.000 0.000 0.309 5 V C -1.646 174.140 176.094 -0.513 0.000 1.114 5 V CA -0.494 61.346 62.300 -0.767 0.000 0.940 5 V CB 2.129 33.388 31.823 -0.941 0.000 1.021 5 V HN 1.059 nan 8.190 nan 0.000 0.426 6 D N 1.986 122.116 120.400 -0.450 0.000 2.375 6 D HA 0.254 4.894 4.640 -0.000 0.000 0.241 6 D C 0.001 176.155 176.300 -0.243 0.000 1.361 6 D CA -0.430 53.430 54.000 -0.233 0.000 0.995 6 D CB 1.041 41.754 40.800 -0.145 0.000 1.312 6 D HN 0.493 nan 8.370 nan 0.000 0.576 7 W N 2.468 123.758 121.300 -0.018 0.000 2.468 7 W HA 0.018 4.677 4.660 -0.000 0.000 0.262 7 W C 2.157 178.681 176.519 0.008 0.000 1.241 7 W CA 0.096 57.443 57.345 0.002 0.000 1.232 7 W CB 0.200 29.678 29.460 0.030 0.000 1.124 7 W HN 0.289 nan 8.180 nan 0.000 0.597 8 R N 0.327 120.918 120.500 0.151 0.000 2.115 8 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 8 R C 1.604 177.935 176.300 0.052 0.000 1.111 8 R CA 1.378 57.535 56.100 0.096 0.000 0.976 8 R CB -0.387 29.916 30.300 0.004 0.000 0.870 8 R HN 0.332 nan 8.270 nan 0.000 0.445 9 E N 0.316 120.513 120.200 -0.005 0.000 2.338 9 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 9 E C 1.014 177.610 176.600 -0.006 0.000 1.007 9 E CA 0.604 56.986 56.400 -0.030 0.000 0.849 9 E CB 0.256 29.904 29.700 -0.087 0.000 0.774 9 E HN 0.070 nan 8.360 nan 0.000 0.506 10 K N -0.269 120.157 120.400 0.043 0.000 2.397 10 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 10 K C 0.697 177.379 176.600 0.137 0.000 1.022 10 K CA 0.363 56.707 56.287 0.094 0.000 1.141 10 K CB 0.993 33.597 32.500 0.173 0.000 0.857 10 K HN 0.204 nan 8.250 nan 0.000 0.514 11 G N 1.133 110.002 108.800 0.116 0.000 2.249 11 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.273 11 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.273 11 G C 0.695 175.673 174.900 0.130 0.000 1.036 11 G CA 0.523 45.688 45.100 0.108 0.000 0.824 11 G HN 0.396 nan 8.290 nan 0.000 0.504 12 C N -0.291 119.119 119.300 0.182 0.000 2.974 12 C HA 0.519 4.979 4.460 -0.000 0.000 0.282 12 C C 1.020 176.087 174.990 0.127 0.000 1.292 12 C CA -0.108 59.002 59.018 0.153 0.000 1.710 12 C CB -0.497 27.358 27.740 0.192 0.000 2.036 12 C HN 0.414 nan 8.230 nan 0.000 0.629 13 V N 1.792 121.797 119.914 0.151 0.000 2.487 13 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 13 V C 0.549 176.725 176.094 0.138 0.000 1.028 13 V CA -0.263 62.129 62.300 0.154 0.000 0.860 13 V CB 1.752 33.708 31.823 0.221 0.000 0.991 13 V HN 0.457 nan 8.190 nan 0.000 0.427 14 T N 1.385 116.006 114.554 0.112 0.000 2.754 14 T HA 0.366 4.716 4.350 -0.000 0.000 0.286 14 T C 0.184 174.952 174.700 0.113 0.000 0.997 14 T CA -0.658 61.503 62.100 0.102 0.000 0.982 14 T CB 0.756 69.673 68.868 0.081 0.000 1.027 14 T HN 0.571 nan 8.240 nan 0.000 0.529 15 E N 0.323 120.592 120.200 0.114 0.000 2.436 15 E HA 0.112 4.462 4.350 -0.000 0.000 0.262 15 E C -0.003 176.616 176.600 0.031 0.000 1.063 15 E CA -0.055 56.424 56.400 0.132 0.000 0.944 15 E CB 0.662 30.469 29.700 0.178 0.000 0.950 15 E HN 0.463 nan 8.360 nan 0.000 0.444 16 V N 4.110 123.965 119.914 -0.098 0.000 2.655 16 V HA -0.045 4.075 4.120 -0.000 0.000 0.300 16 V C 0.738 176.711 176.094 -0.202 0.000 1.044 16 V CA 0.396 62.517 62.300 -0.298 0.000 1.095 16 V CB 0.545 32.011 31.823 -0.595 0.000 0.952 16 V HN 0.430 nan 8.190 nan 0.000 0.485 17 K N 3.334 123.569 120.400 -0.275 0.000 2.139 17 K HA 0.426 4.746 4.320 -0.000 0.000 0.243 17 K C -0.945 175.454 176.600 -0.334 0.000 0.983 17 K CA -0.731 55.369 56.287 -0.312 0.000 0.890 17 K CB 1.709 33.860 32.500 -0.581 0.000 1.090 17 K HN 0.604 nan 8.250 nan 0.000 0.445 18 Y N 2.200 122.298 120.300 -0.337 0.000 2.345 18 Y HA 0.067 4.616 4.550 -0.000 0.000 0.331 18 Y C 1.322 177.118 175.900 -0.174 0.000 0.959 18 Y CA -0.269 57.730 58.100 -0.168 0.000 1.204 18 Y CB 1.061 39.528 38.460 0.012 0.000 1.135 18 Y HN 0.601 nan 8.280 nan 0.000 0.477 19 Q N 4.507 123.977 119.800 -0.550 0.000 2.378 19 Q HA 0.258 4.598 4.340 -0.000 0.000 0.205 19 Q C 1.142 177.149 176.000 0.011 0.000 0.954 19 Q CA 0.712 56.415 55.803 -0.168 0.000 0.901 19 Q CB 0.163 28.893 28.738 -0.013 0.000 0.981 19 Q HN 0.939 nan 8.270 nan 0.000 0.483 20 G N 1.196 109.634 108.800 -0.604 0.000 2.552 20 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.265 20 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.265 20 G C 0.175 174.983 174.900 -0.154 0.000 1.234 20 G CA 0.134 45.034 45.100 -0.334 0.000 0.944 20 G HN 0.334 nan 8.290 nan 0.000 0.568 21 S N -0.290 115.391 115.700 -0.032 0.000 2.763 21 S HA 0.348 4.818 4.470 -0.000 0.000 0.237 21 S C 0.361 174.964 174.600 0.004 0.000 0.966 21 S CA 0.606 58.785 58.200 -0.034 0.000 1.017 21 S CB -0.610 62.578 63.200 -0.021 0.000 0.780 21 S HN 1.095 nan 8.310 nan 0.000 0.476 22 c N 1.465 120.100 118.600 0.058 0.000 2.319 22 c HA 0.718 5.288 4.570 -0.000 0.000 0.323 22 c C 1.165 175.350 174.090 0.158 0.000 1.277 22 c CA -0.839 55.553 56.329 0.105 0.000 1.517 22 c CB -0.192 42.396 42.510 0.129 0.000 2.206 22 c HN 0.481 nan 8.230 nan 0.000 0.486 23 G N 4.502 113.389 108.800 0.144 0.000 3.102 23 G HA2 0.427 4.386 3.960 -0.000 0.000 0.264 23 G HA3 0.427 4.386 3.960 -0.000 0.000 0.264 23 G C 0.737 175.799 174.900 0.270 0.000 0.788 23 G CA 0.466 45.683 45.100 0.194 0.000 2.029 23 G HN 1.363 nan 8.290 nan 0.000 0.608 24 A N 0.423 123.356 122.820 0.187 0.000 2.460 24 A HA 0.207 4.526 4.320 -0.000 0.000 0.258 24 A C 2.221 179.664 177.584 -0.235 0.000 1.300 24 A CA 0.564 52.513 52.037 -0.146 0.000 0.913 24 A CB -0.751 18.166 19.000 -0.139 0.000 1.031 24 A HN 0.968 nan 8.150 nan 0.000 0.512 25 C N -0.935 118.425 119.300 0.100 0.000 2.403 25 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 25 C C 2.510 177.438 174.990 -0.103 0.000 1.248 25 C CA 0.922 59.977 59.018 0.060 0.000 1.762 25 C CB -1.956 25.816 27.740 0.053 0.000 2.014 25 C HN 0.857 nan 8.230 nan 0.000 0.486 26 W N 2.514 123.733 121.300 -0.135 0.000 2.358 26 W HA 0.017 4.677 4.660 -0.000 0.000 0.303 26 W C 2.252 178.625 176.519 -0.244 0.000 1.208 26 W CA 1.435 58.657 57.345 -0.205 0.000 1.274 26 W CB -1.602 27.717 29.460 -0.235 0.000 1.138 26 W HN 0.480 nan 8.180 nan 0.000 0.515 27 A N 0.694 122.739 122.820 -1.292 0.000 1.930 27 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 27 A C 1.941 179.063 177.584 -0.771 0.000 1.175 27 A CA 1.319 52.611 52.037 -1.243 0.000 0.627 27 A CB -1.384 16.594 19.000 -1.703 0.000 0.815 27 A HN 0.242 nan 8.150 nan 0.000 0.443 28 F N -0.127 119.517 119.950 -0.510 0.000 2.146 28 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 28 F C 2.989 178.635 175.800 -0.257 0.000 1.096 28 F CA 1.448 59.231 58.000 -0.362 0.000 1.275 28 F CB -0.171 38.612 39.000 -0.361 0.000 1.008 28 F HN 0.286 nan 8.300 nan 0.000 0.480 29 S N 0.085 115.732 115.700 -0.088 0.000 2.356 29 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 29 S C 2.296 176.873 174.600 -0.038 0.000 1.032 29 S CA 1.272 59.429 58.200 -0.071 0.000 1.005 29 S CB -0.570 62.573 63.200 -0.096 0.000 0.867 29 S HN 0.302 nan 8.310 nan 0.000 0.449 30 A N 1.353 124.091 122.820 -0.136 0.000 1.877 30 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 30 A C 2.484 180.118 177.584 0.084 0.000 1.186 30 A CA 2.174 54.134 52.037 -0.128 0.000 0.620 30 A CB -1.341 17.402 19.000 -0.428 0.000 0.822 30 A HN 1.007 nan 8.150 nan 0.000 0.443 31 V N -1.737 118.147 119.914 -0.051 0.000 2.427 31 V HA -0.019 4.101 4.120 -0.000 0.000 0.248 31 V C 2.359 178.479 176.094 0.042 0.000 1.051 31 V CA 1.952 64.248 62.300 -0.007 0.000 1.048 31 V CB -1.818 29.948 31.823 -0.096 0.000 0.666 31 V HN 0.419 nan 8.190 nan 0.000 0.456 32 G N 0.153 108.976 108.800 0.038 0.000 2.440 32 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 32 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 32 G C 1.719 176.650 174.900 0.053 0.000 1.154 32 G CA 1.325 46.453 45.100 0.047 0.000 0.767 32 G HN 0.885 nan 8.290 nan 0.000 0.552 33 A N 0.200 123.079 122.820 0.099 0.000 1.898 33 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 33 A C 2.326 179.928 177.584 0.031 0.000 1.181 33 A CA 1.542 53.631 52.037 0.087 0.000 0.620 33 A CB -0.400 18.738 19.000 0.230 0.000 0.819 33 A HN 0.384 nan 8.150 nan 0.000 0.442 34 L N 0.132 121.406 121.223 0.085 0.000 2.093 34 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 34 L C 2.107 178.983 176.870 0.010 0.000 1.085 34 L CA 2.078 56.937 54.840 0.032 0.000 0.755 34 L CB -0.671 41.439 42.059 0.086 0.000 0.904 34 L HN 0.510 nan 8.230 nan 0.000 0.435 35 E N -0.609 119.604 120.200 0.023 0.000 2.130 35 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 35 E C 2.170 178.766 176.600 -0.006 0.000 0.998 35 E CA 1.280 57.691 56.400 0.019 0.000 0.806 35 E CB -0.262 29.459 29.700 0.035 0.000 0.738 35 E HN 0.648 nan 8.360 nan 0.000 0.459 36 A N 0.943 123.735 122.820 -0.046 0.000 1.898 36 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 36 A C 2.095 179.600 177.584 -0.131 0.000 1.181 36 A CA 1.082 53.050 52.037 -0.115 0.000 0.620 36 A CB -0.242 18.609 19.000 -0.249 0.000 0.819 36 A HN 0.097 nan 8.150 nan 0.000 0.442 37 Q N -0.764 118.965 119.800 -0.119 0.000 2.119 37 Q HA -0.141 4.198 4.340 -0.000 0.000 0.201 37 Q C 2.102 178.075 176.000 -0.045 0.000 0.972 37 Q CA 1.387 57.133 55.803 -0.094 0.000 0.847 37 Q CB -0.723 27.969 28.738 -0.077 0.000 0.903 37 Q HN 0.597 nan 8.270 nan 0.000 0.433 38 L N 1.424 122.633 121.223 -0.023 0.000 2.046 38 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 38 L C 2.270 179.144 176.870 0.007 0.000 1.077 38 L CA 1.952 56.793 54.840 0.001 0.000 0.747 38 L CB -0.522 41.547 42.059 0.017 0.000 0.896 38 L HN 0.012 nan 8.230 nan 0.000 0.432 39 K N -0.089 120.315 120.400 0.006 0.000 2.026 39 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 39 K C 1.979 178.592 176.600 0.022 0.000 1.048 39 K CA 1.956 58.256 56.287 0.022 0.000 0.929 39 K CB -0.733 31.787 32.500 0.033 0.000 0.713 39 K HN 0.453 nan 8.250 nan 0.000 0.439 40 L N 0.601 121.825 121.223 0.001 0.000 2.079 40 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 40 L C 2.742 179.620 176.870 0.014 0.000 1.081 40 L CA 1.579 56.425 54.840 0.010 0.000 0.752 40 L CB -0.450 41.590 42.059 -0.031 0.000 0.896 40 L HN 0.283 nan 8.230 nan 0.000 0.433 41 K N -0.220 120.183 120.400 0.005 0.000 2.098 41 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 41 K C 1.929 178.540 176.600 0.017 0.000 1.051 41 K CA 1.766 58.059 56.287 0.010 0.000 0.957 41 K CB 0.168 32.671 32.500 0.005 0.000 0.738 41 K HN 0.387 nan 8.250 nan 0.000 0.447 42 T N -4.348 110.218 114.554 0.020 0.000 3.001 42 T HA 0.235 4.585 4.350 -0.000 0.000 0.251 42 T C 1.214 175.930 174.700 0.028 0.000 1.040 42 T CA 0.647 62.761 62.100 0.024 0.000 0.985 42 T CB 0.751 69.635 68.868 0.026 0.000 1.011 42 T HN 0.341 nan 8.240 nan 0.000 0.509 43 G N 1.686 110.504 108.800 0.031 0.000 2.176 43 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 43 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 43 G C -0.091 174.832 174.900 0.038 0.000 0.979 43 G CA 0.151 45.273 45.100 0.036 0.000 0.641 43 G HN 0.675 nan 8.290 nan 0.000 0.530 44 K N -0.121 120.301 120.400 0.037 0.000 2.244 44 K HA 0.642 4.962 4.320 -0.000 0.000 0.260 44 K C -0.833 175.793 176.600 0.043 0.000 0.951 44 K CA -0.998 55.313 56.287 0.040 0.000 0.826 44 K CB 2.520 35.043 32.500 0.038 0.000 1.108 44 K HN 0.119 nan 8.250 nan 0.000 0.433 45 L N 3.725 124.977 121.223 0.049 0.000 2.257 45 L HA 0.308 4.648 4.340 -0.000 0.000 0.290 45 L C -1.228 175.674 176.870 0.054 0.000 1.044 45 L CA -0.326 54.546 54.840 0.053 0.000 0.810 45 L CB 1.199 43.295 42.059 0.062 0.000 1.193 45 L HN 0.335 nan 8.230 nan 0.000 0.425 46 V N 4.040 123.985 119.914 0.052 0.000 2.577 46 V HA 0.422 4.542 4.120 -0.000 0.000 0.303 46 V C 0.139 176.267 176.094 0.056 0.000 1.042 46 V CA -0.675 61.658 62.300 0.055 0.000 0.872 46 V CB 1.836 33.691 31.823 0.054 0.000 0.998 46 V HN 0.796 nan 8.190 nan 0.000 0.423 47 S N 5.248 120.985 115.700 0.061 0.000 2.549 47 S HA 0.524 4.994 4.470 -0.000 0.000 0.283 47 S C -0.122 174.510 174.600 0.053 0.000 1.320 47 S CA -0.217 58.019 58.200 0.061 0.000 1.058 47 S CB 0.270 63.513 63.200 0.071 0.000 0.882 47 S HN 0.466 nan 8.310 nan 0.000 0.498 48 L N 1.787 123.032 121.223 0.036 0.000 2.352 48 L HA 0.448 4.788 4.340 -0.000 0.000 0.269 48 L C 0.730 177.585 176.870 -0.025 0.000 1.034 48 L CA -0.688 54.166 54.840 0.022 0.000 0.806 48 L CB 1.282 43.355 42.059 0.022 0.000 1.244 48 L HN 0.498 nan 8.230 nan 0.000 0.447 49 S N 0.605 116.282 115.700 -0.039 0.000 2.437 49 S HA 0.226 4.695 4.470 -0.000 0.000 0.304 49 S C 0.961 175.383 174.600 -0.296 0.000 1.167 49 S CA -0.086 58.036 58.200 -0.130 0.000 1.106 49 S CB 0.670 63.793 63.200 -0.129 0.000 1.099 49 S HN 0.677 nan 8.310 nan 0.000 0.524 50 A N 4.553 127.125 122.820 -0.413 0.000 1.930 50 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 50 A C 2.059 179.298 177.584 -0.575 0.000 1.175 50 A CA 1.453 53.047 52.037 -0.739 0.000 0.627 50 A CB -0.654 17.435 19.000 -1.518 0.000 0.815 50 A HN 0.758 nan 8.150 nan 0.000 0.443 51 Q N 0.531 120.124 119.800 -0.346 0.000 2.124 51 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 51 Q C 1.801 177.429 176.000 -0.620 0.000 0.977 51 Q CA 2.119 57.735 55.803 -0.312 0.000 0.850 51 Q CB -0.638 28.010 28.738 -0.149 0.000 0.901 51 Q HN 0.820 nan 8.270 nan 0.000 0.429 52 N N -1.208 116.938 118.700 -0.924 0.000 2.094 52 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 52 N C 1.535 176.779 175.510 -0.444 0.000 1.023 52 N CA 1.192 53.739 53.050 -0.838 0.000 0.857 52 N CB -0.063 38.161 38.487 -0.438 0.000 1.013 52 N HN 0.282 nan 8.380 nan 0.000 0.426 53 L N -0.012 120.944 121.223 -0.445 0.000 2.072 53 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 53 L C 2.363 179.052 176.870 -0.302 0.000 1.079 53 L CA 0.566 55.139 54.840 -0.444 0.000 0.752 53 L CB -0.445 41.305 42.059 -0.516 0.000 0.906 53 L HN 0.090 nan 8.230 nan 0.000 0.436 54 V N 0.163 119.876 119.914 -0.335 0.000 2.287 54 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 54 V C 2.006 178.084 176.094 -0.025 0.000 1.053 54 V CA 2.097 64.339 62.300 -0.096 0.000 1.027 54 V CB -0.476 31.272 31.823 -0.125 0.000 0.646 54 V HN 0.461 nan 8.190 nan 0.000 0.447 55 D N -1.336 119.013 120.400 -0.086 0.000 2.249 55 D HA -0.049 4.590 4.640 -0.000 0.000 0.205 55 D C 1.876 178.162 176.300 -0.024 0.000 0.962 55 D CA 1.356 55.354 54.000 -0.004 0.000 0.860 55 D CB -0.069 40.795 40.800 0.107 0.000 0.955 55 D HN 0.516 nan 8.370 nan 0.000 0.505 56 c N -0.715 117.790 118.600 -0.159 0.000 2.800 56 c HA 0.204 4.774 4.570 -0.000 0.000 0.379 56 c C 1.474 175.266 174.090 -0.497 0.000 1.304 56 c CA -0.537 55.644 56.329 -0.248 0.000 1.960 56 c CB -0.156 42.226 42.510 -0.214 0.000 2.599 56 c HN 0.132 nan 8.230 nan 0.000 0.578 57 S N 2.174 117.434 115.700 -0.732 0.000 3.869 57 S HA 0.300 4.770 4.470 -0.000 0.000 0.241 57 S C 0.742 175.295 174.600 -0.078 0.000 1.363 57 S CA 0.211 58.044 58.200 -0.612 0.000 0.894 57 S CB -0.541 62.294 63.200 -0.609 0.000 1.519 57 S HN 0.717 nan 8.310 nan 0.000 0.470 58 T N 1.847 116.443 114.554 0.070 0.000 2.292 58 T HA 0.393 4.742 4.350 -0.000 0.000 0.205 58 T C 1.178 175.911 174.700 0.056 0.000 0.863 58 T CA -0.220 61.907 62.100 0.045 0.000 1.243 58 T CB -0.555 68.327 68.868 0.024 0.000 3.036 58 T HN 0.305 nan 8.240 nan 0.000 0.446 59 E N 1.014 121.224 120.200 0.017 0.000 2.086 59 E HA -0.164 4.186 4.350 -0.000 0.000 0.200 59 E C 2.082 178.654 176.600 -0.046 0.000 1.012 59 E CA 1.525 57.914 56.400 -0.018 0.000 0.812 59 E CB -0.292 29.397 29.700 -0.018 0.000 0.743 59 E HN 0.600 nan 8.360 nan 0.000 0.453 60 K N -0.346 120.013 120.400 -0.067 0.000 2.281 60 K HA -0.161 4.159 4.320 -0.000 0.000 0.203 60 K C 0.647 176.948 176.600 -0.497 0.000 1.046 60 K CA 1.121 57.253 56.287 -0.258 0.000 0.938 60 K CB 0.011 32.337 32.500 -0.290 0.000 0.737 60 K HN 0.276 nan 8.250 nan 0.000 0.458 61 Y N -0.674 119.621 120.300 -0.008 0.000 2.507 61 Y HA 0.225 4.775 4.550 -0.000 0.000 0.254 61 Y C 1.214 177.109 175.900 -0.009 0.000 1.171 61 Y CA 0.208 58.305 58.100 -0.005 0.000 1.238 61 Y CB 1.032 39.490 38.460 -0.004 0.000 1.148 61 Y HN 0.239 nan 8.280 nan 0.000 0.525 62 G N 0.567 109.384 108.800 0.029 0.000 2.166 62 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 62 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 62 G C -0.040 174.819 174.900 -0.070 0.000 0.986 62 G CA 0.106 45.236 45.100 0.049 0.000 0.683 62 G HN 0.307 nan 8.290 nan 0.000 0.527 63 N N -0.116 118.475 118.700 -0.181 0.000 2.489 63 N HA 0.568 5.308 4.740 -0.000 0.000 0.284 63 N C 0.580 175.889 175.510 -0.336 0.000 1.158 63 N CA -0.288 52.463 53.050 -0.499 0.000 0.965 63 N CB 1.094 39.158 38.487 -0.706 0.000 1.195 63 N HN 0.286 nan 8.380 nan 0.000 0.506 64 K N 0.432 120.596 120.400 -0.392 0.000 2.934 64 K HA 0.271 4.591 4.320 -0.000 0.000 0.210 64 K C 0.847 177.413 176.600 -0.057 0.000 1.122 64 K CA -0.382 55.793 56.287 -0.186 0.000 1.033 64 K CB 0.503 32.892 32.500 -0.185 0.000 0.779 64 K HN 0.795 nan 8.250 nan 0.000 0.459 65 G N 1.231 110.070 108.800 0.065 0.000 2.660 65 G HA2 -0.412 3.547 3.960 -0.000 0.000 0.321 65 G HA3 -0.412 3.547 3.960 -0.000 0.000 0.321 65 G C 1.100 176.175 174.900 0.292 0.000 1.246 65 G CA 0.641 45.895 45.100 0.257 0.000 1.000 65 G HN 0.415 nan 8.290 nan 0.000 0.550 66 c N 1.083 119.774 118.600 0.152 0.000 2.485 66 c HA 0.149 4.719 4.570 -0.000 0.000 0.283 66 c C 2.113 176.268 174.090 0.107 0.000 1.478 66 c CA 1.223 57.633 56.329 0.135 0.000 1.741 66 c CB -1.910 40.640 42.510 0.067 0.000 1.675 66 c HN 0.568 nan 8.230 nan 0.000 0.573 67 N N 0.020 118.759 118.700 0.064 0.000 2.238 67 N HA 0.390 5.130 4.740 -0.000 0.000 0.222 67 N C 0.331 175.801 175.510 -0.067 0.000 1.133 67 N CA 0.535 53.584 53.050 -0.002 0.000 0.854 67 N CB 0.502 38.968 38.487 -0.035 0.000 1.041 67 N HN 0.511 nan 8.380 nan 0.000 0.510 68 G N -1.280 107.495 108.800 -0.042 0.000 2.484 68 G HA2 0.355 4.315 3.960 -0.000 0.000 0.685 68 G HA3 0.355 4.315 3.960 -0.000 0.000 0.685 68 G C -0.548 173.764 174.900 -0.980 0.000 1.294 68 G CA -0.693 44.227 45.100 -0.301 0.000 0.879 68 G HN 0.379 nan 8.290 nan 0.000 0.646 69 G N -1.135 106.691 108.800 -1.623 0.000 2.554 69 G HA2 0.813 4.773 3.960 -0.000 0.000 0.306 69 G HA3 0.813 4.773 3.960 -0.000 0.000 0.306 69 G C -1.535 172.467 174.900 -1.496 0.000 1.320 69 G CA -0.659 43.075 45.100 -2.276 0.000 0.800 69 G HN 1.064 nan 8.290 nan 0.000 0.481 70 F N -0.210 119.322 119.950 -0.695 0.000 2.532 70 F HA 0.492 5.019 4.527 -0.000 0.000 0.321 70 F C 1.288 176.967 175.800 -0.202 0.000 1.089 70 F CA -0.957 56.851 58.000 -0.321 0.000 0.926 70 F CB 2.538 41.360 39.000 -0.297 0.000 1.168 70 F HN 0.300 nan 8.300 nan 0.000 0.459 71 M N 0.499 120.082 119.600 -0.029 0.000 2.132 71 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 71 M C 2.318 178.173 176.300 -0.742 0.000 1.065 71 M CA 1.979 57.050 55.300 -0.382 0.000 1.122 71 M CB -0.666 31.736 32.600 -0.329 0.000 1.365 71 M HN 0.806 nan 8.290 nan 0.000 0.411 72 T N -2.477 111.829 114.554 -0.412 0.000 2.746 72 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 72 T C 1.865 176.246 174.700 -0.532 0.000 1.039 72 T CA 1.926 63.698 62.100 -0.548 0.000 1.142 72 T CB -1.390 67.290 68.868 -0.313 0.000 0.866 72 T HN 0.548 nan 8.240 nan 0.000 0.444 73 T N 0.081 114.511 114.554 -0.207 0.000 2.951 73 T HA 0.324 4.674 4.350 -0.000 0.000 0.268 73 T C 2.280 176.955 174.700 -0.041 0.000 1.073 73 T CA 0.785 62.888 62.100 0.005 0.000 1.134 73 T CB -0.654 68.318 68.868 0.173 0.000 0.884 73 T HN 0.509 nan 8.240 nan 0.000 0.479 74 A N 1.178 123.909 122.820 -0.148 0.000 1.898 74 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 74 A C 1.957 179.475 177.584 -0.110 0.000 1.181 74 A CA 1.108 53.073 52.037 -0.120 0.000 0.620 74 A CB -1.037 17.902 19.000 -0.100 0.000 0.819 74 A HN 0.452 nan 8.150 nan 0.000 0.442 75 F N -0.086 119.780 119.950 -0.140 0.000 2.095 75 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 75 F C 2.557 178.312 175.800 -0.074 0.000 1.104 75 F CA 1.630 59.542 58.000 -0.146 0.000 1.232 75 F CB -1.123 37.699 39.000 -0.298 0.000 0.987 75 F HN 0.293 nan 8.300 nan 0.000 0.475 76 Q N -0.454 119.404 119.800 0.096 0.000 2.124 76 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 76 Q C 2.132 178.190 176.000 0.097 0.000 0.977 76 Q CA 1.672 57.612 55.803 0.228 0.000 0.850 76 Q CB -0.892 28.060 28.738 0.357 0.000 0.901 76 Q HN 0.546 nan 8.270 nan 0.000 0.429 77 Y N 0.011 120.117 120.300 -0.324 0.000 2.181 77 Y HA -0.185 4.364 4.550 -0.000 0.000 0.288 77 Y C 1.652 177.393 175.900 -0.265 0.000 1.146 77 Y CA 1.877 59.569 58.100 -0.679 0.000 1.164 77 Y CB -0.273 37.538 38.460 -1.082 0.000 0.982 77 Y HN 0.165 nan 8.280 nan 0.000 0.515 78 I N -0.022 120.357 120.570 -0.318 0.000 2.226 78 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 78 I C 2.338 178.303 176.117 -0.254 0.000 1.100 78 I CA 1.626 62.730 61.300 -0.327 0.000 1.374 78 I CB -0.450 37.538 38.000 -0.021 0.000 1.057 78 I HN 0.280 nan 8.210 nan 0.000 0.413 79 I N 0.675 121.184 120.570 -0.102 0.000 2.142 79 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 79 I C 2.187 178.251 176.117 -0.088 0.000 1.078 79 I CA 1.470 62.744 61.300 -0.043 0.000 1.343 79 I CB -0.517 37.519 38.000 0.060 0.000 1.046 79 I HN 0.210 nan 8.210 nan 0.000 0.405 80 D N 0.630 120.982 120.400 -0.081 0.000 2.123 80 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 80 D C 1.848 178.047 176.300 -0.169 0.000 0.992 80 D CA 1.454 55.420 54.000 -0.057 0.000 0.833 80 D CB -0.595 40.253 40.800 0.080 0.000 0.954 80 D HN 0.251 nan 8.370 nan 0.000 0.455 81 N N 0.377 118.830 118.700 -0.412 0.000 2.459 81 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 81 N C -0.156 175.145 175.510 -0.348 0.000 1.046 81 N CA 0.465 53.197 53.050 -0.530 0.000 0.904 81 N CB 0.078 37.866 38.487 -1.164 0.000 0.964 81 N HN 0.000 nan 8.380 nan 0.000 0.444 82 K N -2.032 118.225 120.400 -0.239 0.000 3.230 82 K HA -0.131 4.189 4.320 -0.000 0.000 0.285 82 K C -0.119 176.437 176.600 -0.073 0.000 1.196 82 K CA 0.419 56.639 56.287 -0.112 0.000 0.838 82 K CB -1.799 30.672 32.500 -0.049 0.000 1.262 82 K HN 0.456 nan 8.250 nan 0.000 0.492 83 G N -0.061 108.647 108.800 -0.152 0.000 2.339 83 G HA2 0.420 4.380 3.960 -0.000 0.000 0.302 83 G HA3 0.420 4.380 3.960 -0.000 0.000 0.302 83 G C -1.901 172.988 174.900 -0.017 0.000 1.425 83 G CA -0.587 44.511 45.100 -0.004 0.000 0.899 83 G HN 0.179 nan 8.290 nan 0.000 0.619 84 I N 0.152 120.836 120.570 0.190 0.000 2.722 84 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 84 I C -1.162 175.154 176.117 0.330 0.000 1.161 84 I CA -0.976 60.484 61.300 0.267 0.000 1.032 84 I CB 2.048 40.130 38.000 0.137 0.000 1.244 84 I HN 0.501 nan 8.210 nan 0.000 0.421 85 D N 4.203 124.834 120.400 0.385 0.000 2.354 85 D HA 0.258 4.897 4.640 -0.000 0.000 0.247 85 D C -0.102 176.307 176.300 0.181 0.000 1.138 85 D CA 0.065 54.234 54.000 0.282 0.000 0.958 85 D CB 1.509 42.521 40.800 0.355 0.000 1.144 85 D HN 0.573 nan 8.370 nan 0.000 0.458 86 S N -0.354 115.440 115.700 0.157 0.000 2.603 86 S HA 0.023 4.493 4.470 -0.000 0.000 0.268 86 S C 0.876 175.533 174.600 0.096 0.000 1.317 86 S CA -0.553 57.710 58.200 0.106 0.000 1.012 86 S CB 1.442 64.697 63.200 0.093 0.000 0.926 86 S HN 0.405 nan 8.310 nan 0.000 0.539 87 D N 1.919 122.361 120.400 0.071 0.000 2.117 87 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 87 D C 2.067 178.416 176.300 0.082 0.000 0.987 87 D CA 1.810 55.855 54.000 0.075 0.000 0.829 87 D CB -0.533 40.311 40.800 0.074 0.000 0.961 87 D HN 0.715 nan 8.370 nan 0.000 0.460 88 A N -0.031 122.825 122.820 0.059 0.000 1.940 88 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 88 A C 2.323 179.894 177.584 -0.023 0.000 1.176 88 A CA 2.483 54.537 52.037 0.029 0.000 0.631 88 A CB -0.899 18.115 19.000 0.023 0.000 0.814 88 A HN 0.399 nan 8.150 nan 0.000 0.446 89 S N -3.382 112.289 115.700 -0.048 0.000 2.461 89 S HA 0.033 4.502 4.470 -0.000 0.000 0.228 89 S C 0.429 174.945 174.600 -0.140 0.000 1.005 89 S CA 0.718 58.775 58.200 -0.239 0.000 0.942 89 S CB -0.173 62.843 63.200 -0.307 0.000 0.776 89 S HN 0.525 nan 8.310 nan 0.000 0.514 90 Y N 2.611 122.852 120.300 -0.099 0.000 2.544 90 Y HA 0.511 5.060 4.550 -0.000 0.000 0.347 90 Y C -3.124 172.778 175.900 0.002 0.000 1.089 90 Y CA -3.541 54.533 58.100 -0.044 0.000 1.230 90 Y CB 0.727 39.191 38.460 0.007 0.000 1.101 90 Y HN 0.083 nan 8.280 nan 0.000 0.641 91 P HA 0.000 nan 4.420 nan 0.000 0.269 91 P C -0.902 176.530 177.300 0.220 0.000 1.215 91 P CA 0.243 63.455 63.100 0.186 0.000 0.780 91 P CB 0.605 32.373 31.700 0.114 0.000 0.898 92 Y N 2.643 122.994 120.300 0.085 0.000 2.393 92 Y HA 0.126 4.676 4.550 -0.000 0.000 0.338 92 Y C 1.096 177.052 175.900 0.092 0.000 1.029 92 Y CA 0.356 58.500 58.100 0.073 0.000 1.239 92 Y CB 0.605 39.150 38.460 0.141 0.000 1.170 92 Y HN 0.202 nan 8.280 nan 0.000 0.515 93 K N 4.752 124.874 120.400 -0.464 0.000 2.374 93 K HA 0.320 4.639 4.320 -0.000 0.000 0.202 93 K C 0.579 176.872 176.600 -0.512 0.000 1.040 93 K CA 0.472 56.549 56.287 -0.350 0.000 1.085 93 K CB 0.219 32.627 32.500 -0.152 0.000 0.873 93 K HN 0.796 nan 8.250 nan 0.000 0.539 94 A N 1.585 123.740 122.820 -1.108 0.000 2.791 94 A HA -0.226 4.094 4.320 -0.000 0.000 0.292 94 A C 0.017 177.450 177.584 -0.251 0.000 1.487 94 A CA 1.300 52.951 52.037 -0.644 0.000 0.760 94 A CB -2.049 16.794 19.000 -0.263 0.000 1.031 94 A HN 0.357 nan 8.150 nan 0.000 0.503 95 M N -0.612 118.852 119.600 -0.226 0.000 2.578 95 M HA 0.356 4.836 4.480 -0.000 0.000 0.276 95 M C -1.359 174.903 176.300 -0.063 0.000 1.245 95 M CA -0.842 54.398 55.300 -0.099 0.000 0.871 95 M CB 1.615 34.168 32.600 -0.078 0.000 1.722 95 M HN 0.231 nan 8.290 nan 0.000 0.473 96 D N 2.837 123.224 120.400 -0.022 0.000 2.312 96 D HA 0.321 4.961 4.640 -0.000 0.000 0.252 96 D C -0.647 175.657 176.300 0.007 0.000 1.150 96 D CA 0.348 54.349 54.000 0.001 0.000 0.870 96 D CB 1.084 41.890 40.800 0.010 0.000 1.153 96 D HN 0.460 nan 8.370 nan 0.000 0.457 97 Q N 1.137 120.953 119.800 0.027 0.000 2.587 97 Q HA 0.404 4.744 4.340 -0.000 0.000 0.293 97 Q C -0.462 175.575 176.000 0.062 0.000 1.083 97 Q CA -1.008 54.821 55.803 0.043 0.000 0.792 97 Q CB 2.016 30.794 28.738 0.067 0.000 1.484 97 Q HN 0.087 nan 8.270 nan 0.000 0.446 98 K N 0.310 120.746 120.400 0.060 0.000 2.355 98 K HA 0.128 4.448 4.320 -0.000 0.000 0.270 98 K C -0.398 176.271 176.600 0.115 0.000 1.003 98 K CA -0.242 56.086 56.287 0.068 0.000 0.957 98 K CB 0.609 33.138 32.500 0.048 0.000 0.939 98 K HN 0.490 nan 8.250 nan 0.000 0.482 99 c N 3.246 121.923 118.600 0.128 0.000 2.651 99 c HA 0.059 4.628 4.570 -0.000 0.000 0.410 99 c C 0.316 174.528 174.090 0.203 0.000 1.372 99 c CA -0.030 56.420 56.329 0.202 0.000 1.707 99 c CB -0.965 41.651 42.510 0.177 0.000 2.501 99 c HN 0.760 nan 8.230 nan 0.000 0.598 100 Q N 3.820 123.773 119.800 0.256 0.000 2.155 100 Q HA 0.152 4.492 4.340 -0.000 0.000 0.273 100 Q C -0.630 175.425 176.000 0.091 0.000 0.857 100 Q CA -0.302 55.512 55.803 0.019 0.000 1.116 100 Q CB 0.383 28.936 28.738 -0.308 0.000 1.209 100 Q HN 0.890 nan 8.270 nan 0.000 0.460 101 Y N 1.738 122.209 120.300 0.285 0.000 2.702 101 Y HA 0.045 4.594 4.550 -0.000 0.000 0.336 101 Y C -0.307 175.701 175.900 0.181 0.000 1.235 101 Y CA 0.526 58.820 58.100 0.323 0.000 1.492 101 Y CB 0.575 39.225 38.460 0.316 0.000 1.308 101 Y HN 0.032 nan 8.280 nan 0.000 0.589 102 D N 3.403 123.380 120.400 -0.705 0.000 2.763 102 D HA 0.085 4.725 4.640 -0.000 0.000 0.235 102 D C 0.387 176.209 176.300 -0.797 0.000 1.334 102 D CA 0.141 53.823 54.000 -0.531 0.000 0.950 102 D CB 1.605 42.285 40.800 -0.200 0.000 1.433 102 D HN 0.632 nan 8.370 nan 0.000 0.580 103 S N 3.452 118.797 115.700 -0.591 0.000 2.465 103 S HA -0.227 4.243 4.470 -0.000 0.000 0.241 103 S C 1.598 176.054 174.600 -0.240 0.000 1.000 103 S CA 1.151 59.179 58.200 -0.288 0.000 0.964 103 S CB -0.132 63.068 63.200 0.000 0.000 0.763 103 S HN 0.587 nan 8.310 nan 0.000 0.512 104 K N 0.403 120.574 120.400 -0.380 0.000 2.362 104 K HA -0.064 4.256 4.320 -0.000 0.000 0.200 104 K C 0.688 177.012 176.600 -0.459 0.000 1.046 104 K CA 0.970 56.990 56.287 -0.445 0.000 0.952 104 K CB -0.267 31.865 32.500 -0.614 0.000 0.753 104 K HN 0.639 nan 8.250 nan 0.000 0.466 105 Y N 0.819 121.052 120.300 -0.111 0.000 2.555 105 Y HA 0.217 4.767 4.550 -0.000 0.000 0.259 105 Y C 0.208 176.096 175.900 -0.019 0.000 1.179 105 Y CA -0.991 57.074 58.100 -0.058 0.000 1.230 105 Y CB 0.439 38.865 38.460 -0.057 0.000 1.146 105 Y HN -0.057 nan 8.280 nan 0.000 0.526 106 R N 1.550 122.088 120.500 0.063 0.000 2.538 106 R HA 0.175 4.515 4.340 -0.000 0.000 0.282 106 R C 0.666 177.039 176.300 0.121 0.000 1.009 106 R CA 0.770 56.947 56.100 0.128 0.000 1.063 106 R CB 0.607 30.983 30.300 0.128 0.000 0.945 106 R HN 0.319 nan 8.270 nan 0.000 0.414 107 A N 3.361 126.260 122.820 0.131 0.000 2.419 107 A HA 0.471 4.791 4.320 -0.000 0.000 0.233 107 A C -0.177 177.455 177.584 0.081 0.000 1.217 107 A CA 0.527 52.624 52.037 0.099 0.000 0.944 107 A CB 0.594 19.652 19.000 0.097 0.000 1.025 107 A HN 0.790 nan 8.150 nan 0.000 0.524 108 A N -1.045 121.828 122.820 0.089 0.000 2.601 108 A HA 0.704 5.023 4.320 -0.000 0.000 0.291 108 A C -0.327 177.294 177.584 0.061 0.000 1.075 108 A CA 0.203 52.279 52.037 0.065 0.000 0.671 108 A CB 0.386 19.420 19.000 0.057 0.000 1.277 108 A HN 0.854 nan 8.150 nan 0.000 0.417 109 T N -2.595 111.981 114.554 0.037 0.000 2.864 109 T HA 0.744 5.094 4.350 -0.000 0.000 0.289 109 T C -0.673 174.033 174.700 0.009 0.000 1.082 109 T CA -0.531 61.581 62.100 0.019 0.000 1.009 109 T CB 1.254 70.130 68.868 0.014 0.000 1.234 109 T HN 2.067 nan 8.240 nan 0.000 0.526 110 C N 1.221 120.520 119.300 -0.002 0.000 2.782 110 C HA 0.746 5.206 4.460 -0.000 0.000 0.328 110 C C 1.281 176.270 174.990 -0.002 0.000 1.145 110 C CA 0.230 59.246 59.018 -0.003 0.000 1.358 110 C CB 0.947 28.699 27.740 0.020 0.000 1.841 110 C HN 1.162 nan 8.230 nan 0.000 0.477 111 S N 2.865 118.559 115.700 -0.010 0.000 2.506 111 S HA 0.301 4.771 4.470 -0.000 0.000 0.219 111 S C 0.087 174.679 174.600 -0.014 0.000 1.031 111 S CA -0.001 58.193 58.200 -0.010 0.000 0.911 111 S CB -0.055 63.135 63.200 -0.016 0.000 0.812 111 S HN 0.990 nan 8.310 nan 0.000 0.497 112 K N -0.543 119.844 120.400 -0.022 0.000 2.711 112 K HA 0.470 4.790 4.320 -0.000 0.000 0.294 112 K C -1.940 174.624 176.600 -0.061 0.000 1.037 112 K CA -1.110 55.142 56.287 -0.058 0.000 0.858 112 K CB 0.576 33.005 32.500 -0.119 0.000 1.521 112 K HN 0.255 nan 8.250 nan 0.000 0.386 113 Y N -1.974 118.216 120.300 -0.183 0.000 2.615 113 Y HA 0.743 5.292 4.550 -0.000 0.000 0.341 113 Y C -1.439 174.274 175.900 -0.312 0.000 1.089 113 Y CA -0.901 57.008 58.100 -0.319 0.000 1.049 113 Y CB 2.334 40.670 38.460 -0.206 0.000 1.296 113 Y HN 0.580 nan 8.280 nan 0.000 0.470 114 T N 1.996 116.317 114.554 -0.388 0.000 2.881 114 T HA 0.381 4.731 4.350 -0.000 0.000 0.290 114 T C -1.460 173.157 174.700 -0.139 0.000 1.000 114 T CA -0.640 61.222 62.100 -0.397 0.000 0.978 114 T CB 1.598 70.062 68.868 -0.673 0.000 0.997 114 T HN 0.720 nan 8.240 nan 0.000 0.443 115 E N 3.241 123.448 120.200 0.011 0.000 2.151 115 E HA 0.502 4.851 4.350 -0.000 0.000 0.275 115 E C -0.659 175.992 176.600 0.084 0.000 0.936 115 E CA -0.619 55.852 56.400 0.119 0.000 0.777 115 E CB 0.554 30.367 29.700 0.188 0.000 1.108 115 E HN 0.476 nan 8.360 nan 0.000 0.401 116 L N 5.665 126.950 121.223 0.105 0.000 2.453 116 L HA 0.387 4.727 4.340 -0.000 0.000 0.261 116 L C -1.654 175.252 176.870 0.060 0.000 1.179 116 L CA -2.048 52.844 54.840 0.086 0.000 0.813 116 L CB 0.345 42.454 42.059 0.083 0.000 1.110 116 L HN 0.574 nan 8.230 nan 0.000 0.466 117 P HA -0.097 nan 4.420 nan 0.000 0.268 117 P C -0.827 176.484 177.300 0.019 0.000 1.204 117 P CA -0.059 63.072 63.100 0.052 0.000 0.768 117 P CB 0.238 31.966 31.700 0.047 0.000 0.842 118 Y N 2.632 122.881 120.300 -0.085 0.000 2.802 118 Y HA 0.162 4.712 4.550 -0.000 0.000 0.333 118 Y C 1.753 177.574 175.900 -0.132 0.000 1.244 118 Y CA 1.868 59.861 58.100 -0.179 0.000 1.558 118 Y CB -0.400 37.931 38.460 -0.214 0.000 1.233 118 Y HN 0.858 nan 8.280 nan 0.000 0.547 119 G N 4.853 113.196 108.800 -0.762 0.000 2.196 119 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.268 119 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.268 119 G C 0.274 175.079 174.900 -0.159 0.000 0.975 119 G CA 0.087 44.900 45.100 -0.480 0.000 0.648 119 G HN 0.579 nan 8.290 nan 0.000 0.538 120 R N 0.778 121.219 120.500 -0.099 0.000 2.325 120 R HA 0.253 4.593 4.340 -0.000 0.000 0.323 120 R C 1.214 177.520 176.300 0.010 0.000 1.177 120 R CA -0.074 56.016 56.100 -0.017 0.000 1.018 120 R CB 0.335 30.638 30.300 0.005 0.000 1.070 120 R HN 0.591 nan 8.270 nan 0.000 0.495 121 E N 1.212 121.453 120.200 0.069 0.000 2.204 121 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 121 E C 0.879 177.608 176.600 0.214 0.000 0.989 121 E CA 1.234 57.764 56.400 0.217 0.000 0.824 121 E CB 0.325 30.214 29.700 0.314 0.000 0.756 121 E HN 0.557 nan 8.360 nan 0.000 0.477 122 D N 0.506 120.961 120.400 0.092 0.000 2.144 122 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 122 D C 1.979 178.312 176.300 0.055 0.000 0.978 122 D CA 0.712 54.739 54.000 0.044 0.000 0.833 122 D CB -0.535 40.273 40.800 0.015 0.000 0.961 122 D HN 0.068 nan 8.370 nan 0.000 0.470 123 V N 0.667 120.615 119.914 0.056 0.000 2.427 123 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 123 V C 2.527 178.664 176.094 0.072 0.000 1.051 123 V CA 1.050 63.384 62.300 0.056 0.000 1.048 123 V CB -0.587 31.264 31.823 0.046 0.000 0.666 123 V HN 0.140 nan 8.190 nan 0.000 0.456 124 L N 0.561 121.825 121.223 0.068 0.000 2.083 124 L HA -0.136 4.203 4.340 -0.000 0.000 0.209 124 L C 2.359 179.340 176.870 0.186 0.000 1.083 124 L CA 2.045 56.905 54.840 0.034 0.000 0.752 124 L CB -0.845 41.102 42.059 -0.187 0.000 0.899 124 L HN 0.260 nan 8.230 nan 0.000 0.433 125 K N -0.410 120.166 120.400 0.292 0.000 2.026 125 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 125 K C 2.146 178.820 176.600 0.123 0.000 1.048 125 K CA 1.815 58.178 56.287 0.128 0.000 0.929 125 K CB -0.202 32.164 32.500 -0.223 0.000 0.713 125 K HN 0.554 nan 8.250 nan 0.000 0.439 126 E N -0.095 120.158 120.200 0.089 0.000 2.077 126 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 126 E C 1.756 178.419 176.600 0.105 0.000 0.989 126 E CA 1.114 57.569 56.400 0.092 0.000 0.800 126 E CB -0.129 29.607 29.700 0.060 0.000 0.746 126 E HN 0.419 nan 8.360 nan 0.000 0.452 127 A N 0.535 123.404 122.820 0.081 0.000 1.898 127 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 127 A C 2.412 180.020 177.584 0.041 0.000 1.181 127 A CA 1.414 53.440 52.037 -0.019 0.000 0.620 127 A CB -0.660 18.323 19.000 -0.027 0.000 0.819 127 A HN 0.229 nan 8.150 nan 0.000 0.442 128 V N -0.166 119.877 119.914 0.216 0.000 2.407 128 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 128 V C 2.999 179.428 176.094 0.559 0.000 1.055 128 V CA 1.957 64.505 62.300 0.413 0.000 1.049 128 V CB -1.149 31.038 31.823 0.605 0.000 0.662 128 V HN 0.620 nan 8.190 nan 0.000 0.455 129 A N 0.340 123.429 122.820 0.448 0.000 1.872 129 A HA -0.136 4.183 4.320 -0.000 0.000 0.214 129 A C 1.982 179.742 177.584 0.293 0.000 1.187 129 A CA 1.801 54.038 52.037 0.335 0.000 0.614 129 A CB -0.444 18.730 19.000 0.289 0.000 0.826 129 A HN 0.580 nan 8.150 nan 0.000 0.442 130 N N -0.890 117.930 118.700 0.200 0.000 2.392 130 N HA 0.040 4.779 4.740 -0.000 0.000 0.177 130 N C 1.239 176.789 175.510 0.066 0.000 1.066 130 N CA 0.689 53.817 53.050 0.130 0.000 0.895 130 N CB 0.228 38.755 38.487 0.067 0.000 0.988 130 N HN 0.370 nan 8.380 nan 0.000 0.457 131 K N -0.449 119.927 120.400 -0.039 0.000 2.325 131 K HA 0.373 4.693 4.320 -0.000 0.000 0.203 131 K C 1.088 177.468 176.600 -0.367 0.000 1.128 131 K CA 0.577 56.703 56.287 -0.267 0.000 0.931 131 K CB 0.942 33.007 32.500 -0.724 0.000 1.125 131 K HN 0.166 nan 8.250 nan 0.000 0.487 132 G N 1.264 109.826 108.800 -0.397 0.000 2.357 132 G HA2 0.029 3.989 3.960 -0.000 0.000 0.289 132 G HA3 0.029 3.989 3.960 -0.000 0.000 0.289 132 G C -3.155 171.384 174.900 -0.603 0.000 1.302 132 G CA -1.137 43.373 45.100 -0.983 0.000 0.936 132 G HN -0.221 nan 8.290 nan 0.000 0.513 133 P HA 0.393 nan 4.420 nan 0.000 0.266 133 P C -0.311 176.953 177.300 -0.060 0.000 1.193 133 P CA -0.123 62.871 63.100 -0.176 0.000 0.770 133 P CB 1.016 32.643 31.700 -0.121 0.000 0.836 134 V N 2.843 122.783 119.914 0.044 0.000 2.540 134 V HA 0.225 4.345 4.120 -0.000 0.000 0.302 134 V C 0.108 176.260 176.094 0.096 0.000 1.035 134 V CA -0.484 61.873 62.300 0.094 0.000 0.873 134 V CB 1.913 33.783 31.823 0.078 0.000 0.992 134 V HN 0.439 nan 8.190 nan 0.000 0.428 135 S N 3.700 119.498 115.700 0.163 0.000 2.549 135 S HA 0.568 5.038 4.470 -0.000 0.000 0.279 135 S C -0.074 174.572 174.600 0.077 0.000 1.321 135 S CA -0.388 57.887 58.200 0.125 0.000 1.054 135 S CB 1.096 64.418 63.200 0.203 0.000 0.899 135 S HN 0.917 nan 8.310 nan 0.000 0.497 136 V N 0.206 120.128 119.914 0.012 0.000 3.181 136 V HA 1.035 5.155 4.120 -0.000 0.000 0.308 136 V C -0.034 176.053 176.094 -0.013 0.000 1.214 136 V CA -1.037 61.261 62.300 -0.003 0.000 1.053 136 V CB 1.663 33.435 31.823 -0.084 0.000 1.069 136 V HN 0.840 nan 8.190 nan 0.000 0.441 137 G N 0.130 108.950 108.800 0.034 0.000 2.452 137 G HA2 0.772 4.731 3.960 -0.000 0.000 0.324 137 G HA3 0.772 4.731 3.960 -0.000 0.000 0.324 137 G C -0.712 174.196 174.900 0.014 0.000 1.214 137 G CA -0.256 44.862 45.100 0.029 0.000 0.947 137 G HN 1.861 nan 8.290 nan 0.000 0.478 138 V N -0.807 119.091 119.914 -0.026 0.000 3.102 138 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 138 V C -1.003 175.058 176.094 -0.055 0.000 1.135 138 V CA -1.295 60.987 62.300 -0.031 0.000 1.022 138 V CB 2.264 34.066 31.823 -0.036 0.000 1.056 138 V HN 0.558 nan 8.190 nan 0.000 0.436 139 D N 2.162 122.536 120.400 -0.043 0.000 2.393 139 D HA 0.581 5.221 4.640 -0.000 0.000 0.232 139 D C 0.519 176.711 176.300 -0.180 0.000 1.192 139 D CA 0.320 54.293 54.000 -0.044 0.000 0.882 139 D CB 1.144 41.984 40.800 0.067 0.000 1.038 139 D HN 0.990 nan 8.370 nan 0.000 0.499 140 A N 4.382 126.947 122.820 -0.426 0.000 2.574 140 A HA 0.090 4.410 4.320 -0.000 0.000 0.283 140 A C 1.505 178.681 177.584 -0.680 0.000 1.270 140 A CA -0.479 50.953 52.037 -1.010 0.000 0.945 140 A CB -0.124 17.864 19.000 -1.685 0.000 1.127 140 A HN 0.619 nan 8.150 nan 0.000 0.522 141 R N -0.747 119.517 120.500 -0.393 0.000 2.313 141 R HA 0.095 4.434 4.340 -0.000 0.000 0.199 141 R C -0.565 175.589 176.300 -0.243 0.000 0.958 141 R CA 0.045 55.985 56.100 -0.267 0.000 1.047 141 R CB -0.511 29.643 30.300 -0.243 0.000 0.955 141 R HN 0.539 nan 8.270 nan 0.000 0.481 142 H N 1.269 120.392 119.070 0.087 0.000 2.548 142 H HA 0.175 4.730 4.556 -0.000 0.000 0.331 142 H C -1.718 173.830 175.328 0.365 0.000 1.093 142 H CA -2.052 54.129 56.048 0.222 0.000 1.367 142 H CB 1.273 31.155 29.762 0.200 0.000 1.455 142 H HN -0.175 nan 8.280 nan 0.000 0.519 143 P HA -0.283 nan 4.420 nan 0.000 0.218 143 P C 1.492 179.125 177.300 0.554 0.000 1.152 143 P CA 2.208 65.652 63.100 0.572 0.000 0.857 143 P CB 0.163 32.066 31.700 0.339 0.000 0.787 144 S N -1.803 114.181 115.700 0.473 0.000 2.399 144 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 144 S C 1.884 176.799 174.600 0.525 0.000 1.022 144 S CA 0.886 59.374 58.200 0.479 0.000 0.983 144 S CB -1.771 61.712 63.200 0.472 0.000 0.803 144 S HN 0.068 nan 8.310 nan 0.000 0.480 145 F N 2.028 122.139 119.950 0.267 0.000 2.134 145 F HA 0.044 4.571 4.527 -0.000 0.000 0.299 145 F C 1.685 177.557 175.800 0.120 0.000 1.097 145 F CA 1.180 59.115 58.000 -0.108 0.000 1.264 145 F CB -0.456 38.338 39.000 -0.344 0.000 1.001 145 F HN 0.178 nan 8.300 nan 0.000 0.479 146 F N -0.025 120.287 119.950 0.604 0.000 2.269 146 F HA -0.123 4.403 4.527 -0.000 0.000 0.301 146 F C 1.847 177.869 175.800 0.370 0.000 1.082 146 F CA 0.863 59.209 58.000 0.577 0.000 1.360 146 F CB -0.672 38.537 39.000 0.348 0.000 1.041 146 F HN -0.091 nan 8.300 nan 0.000 0.512 147 L N -1.335 120.144 121.223 0.426 0.000 2.592 147 L HA 0.039 4.379 4.340 -0.000 0.000 0.227 147 L C 0.203 177.149 176.870 0.127 0.000 1.127 147 L CA -0.389 54.598 54.840 0.246 0.000 0.884 147 L CB -0.658 41.541 42.059 0.232 0.000 1.065 147 L HN 0.097 nan 8.230 nan 0.000 0.457 148 Y N 1.260 121.524 120.300 -0.061 0.000 2.717 148 Y HA 0.067 4.617 4.550 -0.000 0.000 0.330 148 Y C 1.193 176.941 175.900 -0.253 0.000 1.217 148 Y CA 0.832 58.827 58.100 -0.175 0.000 1.506 148 Y CB 0.579 38.786 38.460 -0.423 0.000 1.268 148 Y HN 0.084 nan 8.280 nan 0.000 0.561 149 R N 2.721 122.663 120.500 -0.929 0.000 2.320 149 R HA 0.442 4.782 4.340 -0.000 0.000 0.193 149 R C 0.279 176.022 176.300 -0.929 0.000 0.885 149 R CA 0.925 56.580 56.100 -0.742 0.000 1.085 149 R CB -0.365 29.726 30.300 -0.349 0.000 1.253 149 R HN 0.872 nan 8.270 nan 0.000 0.636 150 S N -3.758 111.360 115.700 -0.969 0.000 2.727 150 S HA 0.676 5.145 4.470 -0.000 0.000 0.278 150 S C 0.727 175.191 174.600 -0.226 0.000 1.186 150 S CA 0.141 58.022 58.200 -0.531 0.000 0.836 150 S CB 0.972 64.017 63.200 -0.258 0.000 1.186 150 S HN 2.100 nan 8.310 nan 0.000 0.499 151 G N -0.498 108.280 108.800 -0.037 0.000 2.593 151 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.237 151 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.237 151 G C -0.856 174.157 174.900 0.189 0.000 1.312 151 G CA -0.310 44.824 45.100 0.057 0.000 0.896 151 G HN 1.723 nan 8.290 nan 0.000 0.574 152 V N 0.659 120.686 119.914 0.188 0.000 2.384 152 V HA 0.479 4.598 4.120 -0.000 0.000 0.287 152 V C -0.062 176.212 176.094 0.301 0.000 1.020 152 V CA -0.499 61.931 62.300 0.216 0.000 0.850 152 V CB 1.407 33.327 31.823 0.162 0.000 0.987 152 V HN 0.843 nan 8.190 nan 0.000 0.436 153 Y N 6.257 126.656 120.300 0.165 0.000 2.537 153 Y HA 0.354 4.904 4.550 -0.000 0.000 0.339 153 Y C -0.825 175.220 175.900 0.241 0.000 1.066 153 Y CA -0.151 58.049 58.100 0.167 0.000 1.357 153 Y CB 0.192 38.608 38.460 -0.072 0.000 1.175 153 Y HN 0.635 nan 8.280 nan 0.000 0.525 154 Y N 5.838 125.920 120.300 -0.362 0.000 2.331 154 Y HA 0.408 4.957 4.550 -0.000 0.000 0.326 154 Y C -1.606 174.063 175.900 -0.384 0.000 1.020 154 Y CA -1.075 56.762 58.100 -0.437 0.000 1.136 154 Y CB 1.112 39.369 38.460 -0.339 0.000 1.157 154 Y HN 0.638 nan 8.280 nan 0.000 0.444 155 E N 8.542 128.302 120.200 -0.733 0.000 2.186 155 E HA 0.493 4.842 4.350 -0.000 0.000 0.255 155 E C -2.513 173.783 176.600 -0.506 0.000 0.881 155 E CA -2.852 53.220 56.400 -0.547 0.000 0.752 155 E CB 1.801 31.225 29.700 -0.460 0.000 1.176 155 E HN 0.381 nan 8.360 nan 0.000 0.421 156 P HA -0.180 nan 4.420 nan 0.000 0.217 156 P C 0.846 178.028 177.300 -0.197 0.000 1.148 156 P CA 1.454 64.415 63.100 -0.232 0.000 0.828 156 P CB 0.202 31.874 31.700 -0.047 0.000 0.783 157 S N -2.934 112.616 115.700 -0.251 0.000 2.603 157 S HA -0.001 4.468 4.470 -0.000 0.000 0.220 157 S C 0.940 175.213 174.600 -0.545 0.000 0.967 157 S CA -0.353 57.671 58.200 -0.294 0.000 0.920 157 S CB -1.469 61.590 63.200 -0.234 0.000 0.773 157 S HN 0.055 nan 8.310 nan 0.000 0.529 158 c N 3.205 121.475 118.600 -0.549 0.000 2.689 158 c HA 0.598 5.167 4.570 -0.000 0.000 0.409 158 c C 1.303 175.271 174.090 -0.203 0.000 1.293 158 c CA 0.316 56.353 56.329 -0.486 0.000 2.136 158 c CB 0.193 42.361 42.510 -0.570 0.000 2.719 158 c HN 0.781 nan 8.230 nan 0.000 0.644 159 T N 1.404 115.936 114.554 -0.036 0.000 2.831 159 T HA 0.415 4.765 4.350 -0.000 0.000 0.287 159 T C -0.233 174.490 174.700 0.038 0.000 1.070 159 T CA -0.519 61.596 62.100 0.026 0.000 1.010 159 T CB 1.400 70.322 68.868 0.091 0.000 1.264 159 T HN 0.494 nan 8.240 nan 0.000 0.532 160 Q N 0.420 120.264 119.800 0.072 0.000 2.222 160 Q HA 0.358 4.698 4.340 -0.000 0.000 0.206 160 Q C -0.294 175.798 176.000 0.153 0.000 0.877 160 Q CA -0.088 55.777 55.803 0.103 0.000 0.958 160 Q CB 0.100 28.922 28.738 0.141 0.000 1.075 160 Q HN 0.442 nan 8.270 nan 0.000 0.483 161 N N 1.081 119.858 118.700 0.127 0.000 2.602 161 N HA 0.097 4.837 4.740 -0.000 0.000 0.238 161 N C -0.526 175.052 175.510 0.114 0.000 1.084 161 N CA -0.053 53.077 53.050 0.133 0.000 0.952 161 N CB 1.130 39.675 38.487 0.097 0.000 1.244 161 N HN 0.061 nan 8.380 nan 0.000 0.512 162 V N 0.782 120.788 119.914 0.153 0.000 2.834 162 V HA 0.418 4.537 4.120 -0.000 0.000 0.301 162 V C 0.647 176.782 176.094 0.067 0.000 1.066 162 V CA -0.386 61.980 62.300 0.109 0.000 1.052 162 V CB 1.254 33.176 31.823 0.165 0.000 1.021 162 V HN 0.664 nan 8.190 nan 0.000 0.480 163 N N -0.197 118.522 118.700 0.032 0.000 1.986 163 N HA 0.182 4.922 4.740 -0.000 0.000 0.227 163 N C -0.307 175.245 175.510 0.070 0.000 1.387 163 N CA -0.190 52.876 53.050 0.026 0.000 0.810 163 N CB -0.038 38.450 38.487 0.001 0.000 1.140 163 N HN 0.892 nan 8.380 nan 0.000 0.504 164 H N 0.227 119.242 119.070 -0.092 0.000 2.744 164 H HA 0.689 5.244 4.556 -0.000 0.000 0.339 164 H C -0.469 174.799 175.328 -0.100 0.000 1.004 164 H CA -0.828 55.151 56.048 -0.114 0.000 1.257 164 H CB 1.361 30.972 29.762 -0.252 0.000 1.552 164 H HN 0.231 nan 8.280 nan 0.000 0.522 165 G N 3.978 112.543 108.800 -0.393 0.000 2.355 165 G HA2 0.515 4.475 3.960 -0.000 0.000 0.276 165 G HA3 0.515 4.475 3.960 -0.000 0.000 0.276 165 G C -0.465 174.133 174.900 -0.504 0.000 1.198 165 G CA 0.218 45.133 45.100 -0.308 0.000 0.876 165 G HN 0.665 nan 8.290 nan 0.000 0.478 166 V N 0.585 120.306 119.914 -0.322 0.000 3.084 166 V HA 0.855 4.975 4.120 -0.000 0.000 0.311 166 V C -1.067 174.953 176.094 -0.124 0.000 1.311 166 V CA -1.363 60.769 62.300 -0.281 0.000 1.062 166 V CB 1.695 33.359 31.823 -0.263 0.000 1.113 166 V HN 0.676 nan 8.190 nan 0.000 0.468 167 L N 0.540 121.718 121.223 -0.075 0.000 2.409 167 L HA 0.765 5.104 4.340 -0.000 0.000 0.272 167 L C -0.797 176.116 176.870 0.071 0.000 0.980 167 L CA -0.334 54.509 54.840 0.005 0.000 0.826 167 L CB 1.882 43.952 42.059 0.017 0.000 1.268 167 L HN 0.629 nan 8.230 nan 0.000 0.407 168 V N 5.873 125.839 119.914 0.087 0.000 2.408 168 V HA 0.199 4.319 4.120 -0.000 0.000 0.267 168 V C 0.831 177.077 176.094 0.253 0.000 1.047 168 V CA 0.127 62.531 62.300 0.173 0.000 0.937 168 V CB 1.246 33.120 31.823 0.086 0.000 0.999 168 V HN 0.674 nan 8.190 nan 0.000 0.472 169 V N 1.969 122.085 119.914 0.337 0.000 3.427 169 V HA 0.835 4.955 4.120 -0.000 0.000 0.305 169 V C 0.607 176.980 176.094 0.466 0.000 1.412 169 V CA 0.635 63.180 62.300 0.409 0.000 1.086 169 V CB -0.148 31.900 31.823 0.375 0.000 0.964 169 V HN 0.995 nan 8.190 nan 0.000 0.439 170 G N -0.016 109.029 108.800 0.410 0.000 2.321 170 G HA2 0.545 4.505 3.960 -0.000 0.000 0.296 170 G HA3 0.545 4.505 3.960 -0.000 0.000 0.296 170 G C -1.615 173.485 174.900 0.334 0.000 1.287 170 G CA -0.050 45.184 45.100 0.223 0.000 0.846 170 G HN 1.110 nan 8.290 nan 0.000 0.508 171 Y N -2.537 117.790 120.300 0.046 0.000 2.677 171 Y HA 0.874 5.424 4.550 -0.000 0.000 0.334 171 Y C 0.227 175.802 175.900 -0.541 0.000 1.196 171 Y CA -0.533 57.404 58.100 -0.273 0.000 1.059 171 Y CB 1.049 39.292 38.460 -0.361 0.000 1.315 171 Y HN 1.998 nan 8.280 nan 0.000 0.455 172 G N 0.042 108.334 108.800 -0.847 0.000 2.393 172 G HA2 0.398 4.358 3.960 -0.000 0.000 0.264 172 G HA3 0.398 4.358 3.960 -0.000 0.000 0.264 172 G C -2.386 172.093 174.900 -0.702 0.000 1.221 172 G CA -0.374 44.333 45.100 -0.655 0.000 0.912 172 G HN 0.820 nan 8.290 nan 0.000 0.483 173 D N -0.350 119.941 120.400 -0.183 0.000 2.936 173 D HA 0.535 5.175 4.640 -0.000 0.000 0.238 173 D C -1.633 174.816 176.300 0.248 0.000 1.248 173 D CA -0.329 53.690 54.000 0.031 0.000 0.903 173 D CB 2.144 42.925 40.800 -0.030 0.000 1.544 173 D HN 0.498 nan 8.370 nan 0.000 0.543 174 L N 4.183 125.577 121.223 0.285 0.000 2.372 174 L HA 0.451 4.791 4.340 -0.000 0.000 0.274 174 L C -0.399 176.517 176.870 0.077 0.000 0.988 174 L CA -0.276 54.659 54.840 0.158 0.000 0.833 174 L CB 0.871 42.977 42.059 0.078 0.000 1.236 174 L HN 0.392 nan 8.230 nan 0.000 0.410 175 N N 4.378 123.102 118.700 0.041 0.000 2.727 175 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 175 N C 0.972 176.489 175.510 0.011 0.000 1.048 175 N CA 1.394 54.455 53.050 0.018 0.000 0.714 175 N CB -1.175 37.318 38.487 0.010 0.000 0.959 175 N HN 1.301 nan 8.380 nan 0.000 0.544 176 G N -1.918 106.889 108.800 0.011 0.000 2.176 176 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.253 176 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.253 176 G C -0.162 174.731 174.900 -0.012 0.000 0.979 176 G CA 0.611 45.706 45.100 -0.008 0.000 0.641 176 G HN 0.329 nan 8.290 nan 0.000 0.530 177 K N 1.462 121.874 120.400 0.019 0.000 2.307 177 K HA 0.464 4.784 4.320 -0.000 0.000 0.263 177 K C 0.280 176.919 176.600 0.064 0.000 0.973 177 K CA -0.492 55.807 56.287 0.021 0.000 0.846 177 K CB 1.508 34.033 32.500 0.040 0.000 1.100 177 K HN 0.534 nan 8.250 nan 0.000 0.438 178 E N 2.284 122.466 120.200 -0.030 0.000 2.383 178 E HA 0.179 4.529 4.350 -0.000 0.000 0.264 178 E C -0.461 176.091 176.600 -0.080 0.000 1.050 178 E CA -0.169 56.151 56.400 -0.134 0.000 0.896 178 E CB 0.582 30.144 29.700 -0.230 0.000 0.982 178 E HN 0.456 nan 8.360 nan 0.000 0.424 179 Y N -1.096 119.110 120.300 -0.157 0.000 2.655 179 Y HA 0.556 5.106 4.550 -0.000 0.000 0.336 179 Y C -1.772 174.041 175.900 -0.144 0.000 1.154 179 Y CA -1.656 56.390 58.100 -0.090 0.000 1.055 179 Y CB 0.776 39.263 38.460 0.045 0.000 1.295 179 Y HN 0.447 nan 8.280 nan 0.000 0.465 180 W N 2.618 124.113 121.300 0.326 0.000 2.478 180 W HA 0.610 5.270 4.660 -0.000 0.000 0.318 180 W C -1.135 175.649 176.519 0.440 0.000 1.062 180 W CA -0.895 56.620 57.345 0.285 0.000 1.210 180 W CB 2.017 31.605 29.460 0.213 0.000 1.325 180 W HN 0.521 nan 8.180 nan 0.000 0.496 181 L N 5.125 126.744 121.223 0.660 0.000 2.261 181 L HA 0.524 4.864 4.340 -0.000 0.000 0.289 181 L C -0.706 176.420 176.870 0.426 0.000 1.059 181 L CA -0.395 54.748 54.840 0.506 0.000 0.816 181 L CB 0.356 42.663 42.059 0.412 0.000 1.191 181 L HN 0.180 nan 8.230 nan 0.000 0.431 182 V N 5.693 125.825 119.914 0.363 0.000 2.417 182 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 182 V C 0.068 176.290 176.094 0.214 0.000 1.024 182 V CA -0.885 61.570 62.300 0.257 0.000 0.861 182 V CB 1.529 33.453 31.823 0.167 0.000 0.985 182 V HN 0.669 nan 8.190 nan 0.000 0.436 183 K N 4.070 124.520 120.400 0.084 0.000 2.248 183 K HA 0.319 4.639 4.320 -0.000 0.000 0.281 183 K C -0.309 176.112 176.600 -0.299 0.000 1.054 183 K CA -0.360 55.758 56.287 -0.283 0.000 0.903 183 K CB 0.708 33.101 32.500 -0.179 0.000 1.077 183 K HN 0.715 nan 8.250 nan 0.000 0.474 184 N N 0.737 119.201 118.700 -0.393 0.000 2.491 184 N HA 0.185 4.925 4.740 -0.000 0.000 0.279 184 N C -0.578 174.642 175.510 -0.484 0.000 1.236 184 N CA -0.432 52.330 53.050 -0.481 0.000 0.982 184 N CB 1.305 39.365 38.487 -0.712 0.000 1.194 184 N HN 0.501 nan 8.380 nan 0.000 0.582 185 S N -0.499 114.875 115.700 -0.543 0.000 2.668 185 S HA 0.282 4.752 4.470 -0.000 0.000 0.244 185 S C -0.728 173.726 174.600 -0.244 0.000 1.140 185 S CA -0.675 57.228 58.200 -0.494 0.000 1.134 185 S CB -0.543 62.274 63.200 -0.637 0.000 0.954 185 S HN 0.519 nan 8.310 nan 0.000 0.490 186 W N 2.306 123.428 121.300 -0.298 0.000 2.764 186 W HA 0.633 5.293 4.660 -0.000 0.000 0.427 186 W C 1.118 177.713 176.519 0.126 0.000 0.896 186 W CA -0.668 56.563 57.345 -0.190 0.000 2.307 186 W CB -0.440 28.905 29.460 -0.192 0.000 1.192 186 W HN 0.742 nan 8.180 nan 0.000 0.731 187 G N 0.481 109.445 108.800 0.274 0.000 2.855 187 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.352 187 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.352 187 G C 0.764 175.772 174.900 0.181 0.000 1.415 187 G CA -0.155 45.129 45.100 0.306 0.000 0.871 187 G HN 0.443 nan 8.290 nan 0.000 0.543 188 H N 0.453 119.620 119.070 0.162 0.000 2.521 188 H HA -0.044 4.512 4.556 -0.000 0.000 0.286 188 H C 2.454 177.873 175.328 0.152 0.000 1.034 188 H CA 1.109 57.241 56.048 0.140 0.000 1.278 188 H CB 0.179 29.997 29.762 0.092 0.000 1.386 188 H HN 0.501 nan 8.280 nan 0.000 0.567 189 N N 0.781 119.649 118.700 0.280 0.000 2.396 189 N HA -0.124 4.616 4.740 -0.000 0.000 0.180 189 N C 0.378 176.026 175.510 0.229 0.000 1.028 189 N CA -0.057 53.121 53.050 0.213 0.000 0.893 189 N CB -0.007 38.592 38.487 0.187 0.000 0.967 189 N HN 0.060 nan 8.380 nan 0.000 0.440 190 F N 1.660 121.722 119.950 0.187 0.000 2.456 190 F HA 0.359 4.886 4.527 -0.000 0.000 0.358 190 F C 1.347 177.227 175.800 0.132 0.000 1.095 190 F CA 0.587 58.705 58.000 0.198 0.000 1.216 190 F CB 0.479 39.643 39.000 0.275 0.000 1.125 190 F HN 0.257 nan 8.300 nan 0.000 0.549 191 G N 5.336 113.566 108.800 -0.949 0.000 2.634 191 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.309 191 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.309 191 G C -0.145 174.607 174.900 -0.247 0.000 1.265 191 G CA 0.456 45.138 45.100 -0.697 0.000 0.998 191 G HN 0.738 nan 8.290 nan 0.000 0.551 192 E N 2.450 122.622 120.200 -0.046 0.000 1.932 192 E HA 0.312 4.662 4.350 -0.000 0.000 0.259 192 E C 0.176 176.878 176.600 0.170 0.000 1.099 192 E CA -0.093 56.334 56.400 0.045 0.000 0.970 192 E CB 0.404 30.155 29.700 0.084 0.000 1.143 192 E HN 0.472 nan 8.360 nan 0.000 0.441 193 E N 1.050 121.336 120.200 0.144 0.000 2.360 193 E HA -0.264 4.086 4.350 -0.000 0.000 0.238 193 E C 0.832 177.555 176.600 0.206 0.000 1.186 193 E CA 1.060 57.598 56.400 0.229 0.000 0.719 193 E CB -1.725 28.136 29.700 0.268 0.000 1.236 193 E HN 0.983 nan 8.360 nan 0.000 0.386 194 G N -1.698 107.195 108.800 0.156 0.000 2.176 194 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.232 194 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.232 194 G C -0.072 174.808 174.900 -0.033 0.000 0.986 194 G CA 0.301 45.435 45.100 0.057 0.000 0.643 194 G HN 0.251 nan 8.290 nan 0.000 0.522 195 Y N -0.501 119.891 120.300 0.153 0.000 2.528 195 Y HA 0.804 5.354 4.550 -0.000 0.000 0.335 195 Y C 0.402 176.380 175.900 0.130 0.000 1.093 195 Y CA -0.935 57.248 58.100 0.139 0.000 1.134 195 Y CB 1.807 40.319 38.460 0.086 0.000 1.253 195 Y HN 0.277 nan 8.280 nan 0.000 0.478 196 I N 1.496 122.198 120.570 0.219 0.000 2.607 196 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 196 I C -1.307 174.770 176.117 -0.067 0.000 1.129 196 I CA -0.803 60.410 61.300 -0.146 0.000 1.042 196 I CB 1.315 39.009 38.000 -0.510 0.000 1.242 196 I HN 0.588 nan 8.210 nan 0.000 0.421 197 R N 7.869 128.299 120.500 -0.116 0.000 2.202 197 R HA 0.555 4.895 4.340 -0.000 0.000 0.334 197 R C -0.976 175.386 176.300 0.103 0.000 1.036 197 R CA -0.348 55.773 56.100 0.036 0.000 0.878 197 R CB 1.188 31.373 30.300 -0.191 0.000 1.067 197 R HN 0.586 nan 8.270 nan 0.000 0.457 198 M N 1.872 121.655 119.600 0.306 0.000 2.404 198 M HA 0.355 4.834 4.480 -0.000 0.000 0.338 198 M C 0.147 176.725 176.300 0.464 0.000 1.150 198 M CA -0.823 54.722 55.300 0.409 0.000 1.016 198 M CB 2.123 34.986 32.600 0.439 0.000 1.672 198 M HN 0.613 nan 8.290 nan 0.000 0.448 199 A N 3.049 126.109 122.820 0.400 0.000 2.584 199 A HA 0.123 4.443 4.320 -0.000 0.000 0.239 199 A C -0.039 177.717 177.584 0.287 0.000 1.043 199 A CA 0.512 52.699 52.037 0.251 0.000 0.756 199 A CB -0.009 19.040 19.000 0.082 0.000 0.963 199 A HN 0.900 nan 8.150 nan 0.000 0.511 200 R N 2.527 123.056 120.500 0.049 0.000 2.589 200 R HA 0.373 4.713 4.340 -0.000 0.000 0.293 200 R C -0.253 175.999 176.300 -0.080 0.000 0.963 200 R CA -0.525 55.483 56.100 -0.152 0.000 0.905 200 R CB 0.484 30.266 30.300 -0.863 0.000 1.144 200 R HN 0.842 nan 8.270 nan 0.000 0.459 201 N N 2.301 121.018 118.700 0.028 0.000 2.754 201 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 201 N C -1.288 174.240 175.510 0.031 0.000 1.093 201 N CA 0.890 53.948 53.050 0.014 0.000 0.699 201 N CB -0.392 38.048 38.487 -0.079 0.000 1.016 201 N HN 0.595 nan 8.380 nan 0.000 0.552 202 K N 0.182 120.642 120.400 0.101 0.000 3.122 202 K HA 0.377 4.697 4.320 -0.000 0.000 0.193 202 K C 0.827 177.538 176.600 0.185 0.000 1.141 202 K CA 0.213 56.561 56.287 0.101 0.000 0.975 202 K CB 0.044 32.590 32.500 0.076 0.000 1.173 202 K HN 0.378 nan 8.250 nan 0.000 0.546 203 G N 2.669 111.551 108.800 0.137 0.000 2.314 203 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.292 203 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.292 203 G C 0.229 175.219 174.900 0.150 0.000 1.059 203 G CA 0.479 45.659 45.100 0.134 0.000 0.982 203 G HN 0.594 nan 8.290 nan 0.000 0.505 204 N N -0.601 118.190 118.700 0.151 0.000 2.714 204 N HA -0.237 4.503 4.740 -0.000 0.000 0.253 204 N C 0.241 175.844 175.510 0.155 0.000 1.024 204 N CA 1.420 54.538 53.050 0.112 0.000 0.726 204 N CB -1.725 36.759 38.487 -0.004 0.000 0.908 204 N HN 0.970 nan 8.380 nan 0.000 0.542 205 H N 0.478 119.634 119.070 0.143 0.000 3.125 205 H HA 0.051 4.607 4.556 -0.000 0.000 0.310 205 H C 0.960 176.362 175.328 0.123 0.000 0.980 205 H CA 1.583 57.715 56.048 0.140 0.000 1.422 205 H CB 0.215 30.107 29.762 0.217 0.000 1.432 205 H HN 0.622 nan 8.280 nan 0.000 0.577 206 c N 3.074 121.486 118.600 -0.313 0.000 4.326 206 c HA -0.207 4.363 4.570 -0.000 0.000 0.284 206 c C 1.656 175.726 174.090 -0.034 0.000 1.419 206 c CA 0.964 57.189 56.329 -0.172 0.000 1.920 206 c CB -2.402 40.049 42.510 -0.099 0.000 1.306 206 c HN 1.263 nan 8.230 nan 0.000 0.786 207 G N -0.330 108.457 108.800 -0.022 0.000 2.203 207 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.263 207 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.263 207 G C 0.626 175.470 174.900 -0.092 0.000 1.012 207 G CA 0.630 45.700 45.100 -0.050 0.000 0.749 207 G HN 1.090 nan 8.290 nan 0.000 0.512 208 I N -0.151 120.382 120.570 -0.061 0.000 2.248 208 I HA -0.023 4.147 4.170 -0.000 0.000 0.248 208 I C 2.409 178.366 176.117 -0.268 0.000 1.107 208 I CA 2.493 63.713 61.300 -0.134 0.000 1.373 208 I CB 0.035 37.968 38.000 -0.112 0.000 1.055 208 I HN 0.444 nan 8.210 nan 0.000 0.418 209 A N -1.266 121.383 122.820 -0.284 0.000 2.423 209 A HA 0.204 4.524 4.320 -0.000 0.000 0.246 209 A C 2.006 179.300 177.584 -0.484 0.000 1.278 209 A CA 0.351 52.181 52.037 -0.345 0.000 0.903 209 A CB -0.247 18.597 19.000 -0.259 0.000 0.997 209 A HN 0.375 nan 8.150 nan 0.000 0.510 210 S N -0.238 115.114 115.700 -0.580 0.000 2.348 210 S HA 0.008 4.478 4.470 -0.000 0.000 0.221 210 S C 0.120 174.107 174.600 -1.021 0.000 1.033 210 S CA 1.181 58.708 58.200 -1.121 0.000 1.010 210 S CB -0.273 62.494 63.200 -0.722 0.000 0.891 210 S HN 0.581 nan 8.310 nan 0.000 0.442 211 F N 1.584 121.479 119.950 -0.093 0.000 2.584 211 F HA 0.411 4.938 4.527 -0.000 0.000 0.328 211 F C -2.931 172.868 175.800 -0.002 0.000 1.407 211 F CA -2.157 55.847 58.000 0.006 0.000 1.145 211 F CB 1.155 40.187 39.000 0.055 0.000 1.440 211 F HN -0.023 nan 8.300 nan 0.000 0.580 212 P HA 0.461 nan 4.420 nan 0.000 0.286 212 P C -0.578 176.820 177.300 0.164 0.000 1.261 212 P CA -0.436 62.715 63.100 0.084 0.000 0.821 212 P CB 1.896 33.592 31.700 -0.006 0.000 1.013 213 S N 0.983 116.812 115.700 0.216 0.000 2.547 213 S HA 0.795 5.265 4.470 -0.000 0.000 0.270 213 S C -1.603 173.173 174.600 0.294 0.000 1.150 213 S CA -0.791 57.559 58.200 0.249 0.000 0.850 213 S CB 1.070 64.470 63.200 0.334 0.000 1.118 213 S HN 0.531 nan 8.310 nan 0.000 0.461 214 Y N -1.175 119.168 120.300 0.073 0.000 2.513 214 Y HA 0.903 5.453 4.550 -0.000 0.000 0.340 214 Y C -3.410 172.265 175.900 -0.375 0.000 1.055 214 Y CA -2.425 55.593 58.100 -0.138 0.000 1.020 214 Y CB 1.472 39.878 38.460 -0.091 0.000 1.301 214 Y HN 0.590 nan 8.280 nan 0.000 0.453 215 P HA 0.469 nan 4.420 nan 0.000 0.283 215 P C -1.313 175.879 177.300 -0.180 0.000 1.278 215 P CA -0.336 62.386 63.100 -0.631 0.000 0.834 215 P CB 2.530 33.658 31.700 -0.953 0.000 1.150 216 E N -0.246 119.875 120.200 -0.131 0.000 2.408 216 E HA 0.548 4.898 4.350 -0.000 0.000 0.275 216 E C -0.507 176.067 176.600 -0.043 0.000 0.935 216 E CA -0.760 55.619 56.400 -0.036 0.000 0.775 216 E CB 2.070 31.777 29.700 0.011 0.000 1.277 216 E HN 0.345 nan 8.360 nan 0.000 0.455 217 I N 0.000 120.556 120.570 -0.023 0.000 2.984 217 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 217 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 217 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494