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 2r9o_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 54.872 54.840 0.054 0.000 0.813 1 L CB 0.000 42.097 42.059 0.064 0.000 0.961 2 P HA 0.170 nan 4.420 nan 0.000 0.269 2 P C -0.202 177.157 177.300 0.099 0.000 1.209 2 P CA -0.270 62.849 63.100 0.030 0.000 0.776 2 P CB 0.748 32.418 31.700 -0.050 0.000 0.876 3 D N -0.563 119.858 120.400 0.034 0.000 2.178 3 D HA -0.055 4.585 4.640 -0.000 0.000 0.202 3 D C 0.568 176.911 176.300 0.073 0.000 0.974 3 D CA 1.261 55.291 54.000 0.051 0.000 0.841 3 D CB 0.092 40.884 40.800 -0.013 0.000 0.953 3 D HN 0.507 nan 8.370 nan 0.000 0.478 4 S N -1.199 114.432 115.700 -0.115 0.000 2.556 4 S HA 0.671 5.141 4.470 -0.000 0.000 0.271 4 S C -0.890 173.347 174.600 -0.607 0.000 1.135 4 S CA -0.879 57.095 58.200 -0.377 0.000 0.858 4 S CB 2.694 65.759 63.200 -0.226 0.000 1.114 4 S HN -0.178 nan 8.310 nan 0.000 0.468 5 V N 1.451 120.825 119.914 -0.900 0.000 2.888 5 V HA 0.696 4.816 4.120 -0.000 0.000 0.309 5 V C -1.631 174.154 176.094 -0.515 0.000 1.114 5 V CA -0.502 61.341 62.300 -0.762 0.000 0.940 5 V CB 2.129 33.399 31.823 -0.922 0.000 1.021 5 V HN 1.054 nan 8.190 nan 0.000 0.426 6 D N 2.030 122.162 120.400 -0.445 0.000 2.375 6 D HA 0.263 4.902 4.640 -0.000 0.000 0.241 6 D C 0.030 176.190 176.300 -0.234 0.000 1.361 6 D CA -0.435 53.426 54.000 -0.232 0.000 0.995 6 D CB 1.047 41.759 40.800 -0.147 0.000 1.312 6 D HN 0.506 nan 8.370 nan 0.000 0.576 7 W N 2.433 123.722 121.300 -0.019 0.000 2.538 7 W HA 0.023 4.683 4.660 -0.000 0.000 0.254 7 W C 2.173 178.697 176.519 0.008 0.000 1.249 7 W CA 0.042 57.388 57.345 0.001 0.000 1.253 7 W CB 0.236 29.714 29.460 0.029 0.000 1.130 7 W HN 0.288 nan 8.180 nan 0.000 0.618 8 R N 0.295 120.888 120.500 0.155 0.000 2.115 8 R HA -0.132 4.207 4.340 -0.000 0.000 0.230 8 R C 1.599 177.932 176.300 0.056 0.000 1.111 8 R CA 1.367 57.525 56.100 0.098 0.000 0.976 8 R CB -0.343 29.959 30.300 0.003 0.000 0.870 8 R HN 0.311 nan 8.270 nan 0.000 0.445 9 E N 0.181 120.380 120.200 -0.001 0.000 2.409 9 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 9 E C 0.955 177.554 176.600 -0.001 0.000 1.024 9 E CA 0.601 56.986 56.400 -0.026 0.000 0.861 9 E CB 0.288 29.938 29.700 -0.084 0.000 0.788 9 E HN 0.040 nan 8.360 nan 0.000 0.521 10 K N -0.371 120.061 120.400 0.054 0.000 2.399 10 K HA 0.114 4.434 4.320 -0.000 0.000 0.204 10 K C 0.666 177.353 176.600 0.145 0.000 1.023 10 K CA 0.344 56.694 56.287 0.106 0.000 1.127 10 K CB 1.015 33.631 32.500 0.194 0.000 0.856 10 K HN 0.196 nan 8.250 nan 0.000 0.514 11 G N 1.121 109.993 108.800 0.121 0.000 2.249 11 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.273 11 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.273 11 G C 0.715 175.693 174.900 0.129 0.000 1.036 11 G CA 0.553 45.719 45.100 0.110 0.000 0.824 11 G HN 0.394 nan 8.290 nan 0.000 0.504 12 C N -0.328 119.080 119.300 0.180 0.000 2.855 12 C HA 0.509 4.969 4.460 -0.000 0.000 0.279 12 C C 1.043 176.106 174.990 0.121 0.000 1.270 12 C CA -0.045 59.061 59.018 0.145 0.000 1.702 12 C CB -0.518 27.327 27.740 0.174 0.000 1.949 12 C HN 0.422 nan 8.230 nan 0.000 0.618 13 V N 1.766 121.770 119.914 0.150 0.000 2.487 13 V HA 0.436 4.556 4.120 -0.000 0.000 0.298 13 V C 0.537 176.714 176.094 0.138 0.000 1.028 13 V CA -0.270 62.123 62.300 0.154 0.000 0.860 13 V CB 1.663 33.621 31.823 0.224 0.000 0.991 13 V HN 0.446 nan 8.190 nan 0.000 0.427 14 T N 1.226 115.848 114.554 0.113 0.000 2.770 14 T HA 0.383 4.733 4.350 -0.000 0.000 0.281 14 T C 0.173 174.942 174.700 0.115 0.000 0.981 14 T CA -0.674 61.488 62.100 0.103 0.000 0.955 14 T CB 0.757 69.674 68.868 0.082 0.000 1.060 14 T HN 0.567 nan 8.240 nan 0.000 0.531 15 E N 0.294 120.564 120.200 0.116 0.000 2.436 15 E HA 0.118 4.468 4.350 -0.000 0.000 0.262 15 E C -0.047 176.570 176.600 0.028 0.000 1.063 15 E CA -0.053 56.427 56.400 0.135 0.000 0.944 15 E CB 0.601 30.410 29.700 0.181 0.000 0.950 15 E HN 0.462 nan 8.360 nan 0.000 0.444 16 V N 4.073 123.919 119.914 -0.114 0.000 2.655 16 V HA -0.026 4.094 4.120 -0.000 0.000 0.300 16 V C 0.723 176.678 176.094 -0.231 0.000 1.044 16 V CA 0.289 62.391 62.300 -0.329 0.000 1.095 16 V CB 0.578 32.009 31.823 -0.654 0.000 0.952 16 V HN 0.418 nan 8.190 nan 0.000 0.485 17 K N 3.397 123.632 120.400 -0.274 0.000 2.139 17 K HA 0.427 4.747 4.320 -0.000 0.000 0.243 17 K C -0.943 175.456 176.600 -0.335 0.000 0.983 17 K CA -0.743 55.365 56.287 -0.298 0.000 0.890 17 K CB 1.747 33.948 32.500 -0.498 0.000 1.090 17 K HN 0.601 nan 8.250 nan 0.000 0.445 18 Y N 2.237 122.326 120.300 -0.352 0.000 2.345 18 Y HA 0.067 4.617 4.550 -0.000 0.000 0.331 18 Y C 1.331 177.094 175.900 -0.228 0.000 0.959 18 Y CA -0.313 57.664 58.100 -0.204 0.000 1.204 18 Y CB 1.081 39.535 38.460 -0.010 0.000 1.135 18 Y HN 0.619 nan 8.280 nan 0.000 0.477 19 Q N 4.598 124.017 119.800 -0.635 0.000 2.311 19 Q HA 0.260 4.600 4.340 -0.000 0.000 0.203 19 Q C 1.136 177.063 176.000 -0.123 0.000 0.954 19 Q CA 0.751 56.378 55.803 -0.293 0.000 0.885 19 Q CB 0.124 28.799 28.738 -0.105 0.000 0.963 19 Q HN 0.946 nan 8.270 nan 0.000 0.471 20 G N 1.097 109.401 108.800 -0.827 0.000 2.552 20 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.265 20 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.265 20 G C 0.213 174.970 174.900 -0.238 0.000 1.234 20 G CA 0.136 44.901 45.100 -0.558 0.000 0.944 20 G HN 0.336 nan 8.290 nan 0.000 0.568 21 S N -0.371 115.277 115.700 -0.086 0.000 2.743 21 S HA 0.308 4.778 4.470 -0.000 0.000 0.230 21 S C 0.544 175.136 174.600 -0.013 0.000 0.950 21 S CA 0.641 58.805 58.200 -0.060 0.000 0.976 21 S CB -0.622 62.556 63.200 -0.036 0.000 0.779 21 S HN 1.090 nan 8.310 nan 0.000 0.487 22 c N 1.696 120.318 118.600 0.037 0.000 2.322 22 c HA 0.720 5.289 4.570 -0.000 0.000 0.324 22 c C 1.220 175.397 174.090 0.144 0.000 1.284 22 c CA -0.870 55.513 56.329 0.090 0.000 1.606 22 c CB -0.247 42.330 42.510 0.112 0.000 2.251 22 c HN 0.468 nan 8.230 nan 0.000 0.502 23 G N 4.543 113.425 108.800 0.137 0.000 3.102 23 G HA2 0.431 4.391 3.960 -0.000 0.000 0.264 23 G HA3 0.431 4.391 3.960 -0.000 0.000 0.264 23 G C 0.706 175.766 174.900 0.265 0.000 0.788 23 G CA 0.448 45.660 45.100 0.187 0.000 2.029 23 G HN 1.364 nan 8.290 nan 0.000 0.608 24 A N 0.443 123.371 122.820 0.179 0.000 2.545 24 A HA 0.223 4.543 4.320 -0.000 0.000 0.277 24 A C 2.197 179.635 177.584 -0.244 0.000 1.301 24 A CA 0.530 52.470 52.037 -0.161 0.000 0.935 24 A CB -0.782 18.125 19.000 -0.156 0.000 1.093 24 A HN 0.964 nan 8.150 nan 0.000 0.519 25 C N -0.898 118.458 119.300 0.093 0.000 2.401 25 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 25 C C 2.519 177.446 174.990 -0.106 0.000 1.233 25 C CA 1.023 60.076 59.018 0.058 0.000 1.753 25 C CB -1.951 25.826 27.740 0.061 0.000 2.029 25 C HN 0.858 nan 8.230 nan 0.000 0.478 26 W N 2.550 123.770 121.300 -0.132 0.000 2.338 26 W HA 0.003 4.663 4.660 -0.000 0.000 0.304 26 W C 2.271 178.647 176.519 -0.238 0.000 1.212 26 W CA 1.468 58.692 57.345 -0.203 0.000 1.264 26 W CB -1.629 27.690 29.460 -0.235 0.000 1.142 26 W HN 0.493 nan 8.180 nan 0.000 0.512 27 A N 0.820 122.863 122.820 -1.296 0.000 1.898 27 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 27 A C 1.946 179.062 177.584 -0.779 0.000 1.181 27 A CA 1.451 52.728 52.037 -1.267 0.000 0.620 27 A CB -1.416 16.547 19.000 -1.728 0.000 0.819 27 A HN 0.240 nan 8.150 nan 0.000 0.442 28 F N -0.144 119.501 119.950 -0.508 0.000 2.186 28 F HA -0.134 4.392 4.527 -0.000 0.000 0.299 28 F C 2.978 178.626 175.800 -0.253 0.000 1.090 28 F CA 1.445 59.231 58.000 -0.358 0.000 1.307 28 F CB -0.217 38.567 39.000 -0.359 0.000 1.019 28 F HN 0.270 nan 8.300 nan 0.000 0.489 29 S N 0.005 115.651 115.700 -0.091 0.000 2.356 29 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 29 S C 2.305 176.883 174.600 -0.036 0.000 1.032 29 S CA 1.262 59.419 58.200 -0.072 0.000 1.005 29 S CB -0.568 62.575 63.200 -0.096 0.000 0.867 29 S HN 0.309 nan 8.310 nan 0.000 0.449 30 A N 1.339 124.080 122.820 -0.131 0.000 1.877 30 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 30 A C 2.471 180.125 177.584 0.117 0.000 1.186 30 A CA 2.174 54.152 52.037 -0.098 0.000 0.620 30 A CB -1.356 17.409 19.000 -0.393 0.000 0.822 30 A HN 0.969 nan 8.150 nan 0.000 0.443 31 V N -1.637 118.258 119.914 -0.033 0.000 2.407 31 V HA -0.039 4.081 4.120 -0.000 0.000 0.248 31 V C 2.361 178.481 176.094 0.043 0.000 1.055 31 V CA 2.022 64.323 62.300 0.002 0.000 1.049 31 V CB -1.845 29.923 31.823 -0.092 0.000 0.662 31 V HN 0.427 nan 8.190 nan 0.000 0.455 32 G N 0.187 109.011 108.800 0.040 0.000 2.440 32 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 32 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 32 G C 1.742 176.673 174.900 0.051 0.000 1.154 32 G CA 1.425 46.553 45.100 0.047 0.000 0.767 32 G HN 0.902 nan 8.290 nan 0.000 0.552 33 A N 0.246 123.123 122.820 0.095 0.000 1.902 33 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 33 A C 2.348 179.944 177.584 0.019 0.000 1.181 33 A CA 1.646 53.730 52.037 0.078 0.000 0.623 33 A CB -0.438 18.689 19.000 0.212 0.000 0.818 33 A HN 0.407 nan 8.150 nan 0.000 0.443 34 L N 0.094 121.358 121.223 0.069 0.000 2.093 34 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 34 L C 2.110 178.980 176.870 -0.000 0.000 1.085 34 L CA 2.138 56.987 54.840 0.015 0.000 0.755 34 L CB -0.684 41.415 42.059 0.067 0.000 0.904 34 L HN 0.516 nan 8.230 nan 0.000 0.435 35 E N -0.565 119.645 120.200 0.016 0.000 2.085 35 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 35 E C 2.186 178.779 176.600 -0.012 0.000 0.994 35 E CA 1.304 57.713 56.400 0.014 0.000 0.801 35 E CB -0.285 29.434 29.700 0.032 0.000 0.743 35 E HN 0.649 nan 8.360 nan 0.000 0.453 36 A N 0.969 123.758 122.820 -0.051 0.000 1.902 36 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 36 A C 2.096 179.596 177.584 -0.139 0.000 1.181 36 A CA 1.155 53.119 52.037 -0.122 0.000 0.623 36 A CB -0.276 18.572 19.000 -0.254 0.000 0.818 36 A HN 0.104 nan 8.150 nan 0.000 0.443 37 Q N -0.815 118.911 119.800 -0.125 0.000 2.124 37 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 37 Q C 2.099 178.068 176.000 -0.052 0.000 0.977 37 Q CA 1.367 57.109 55.803 -0.101 0.000 0.850 37 Q CB -0.729 27.958 28.738 -0.085 0.000 0.901 37 Q HN 0.595 nan 8.270 nan 0.000 0.429 38 L N 1.391 122.596 121.223 -0.030 0.000 2.017 38 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 38 L C 2.287 179.158 176.870 0.002 0.000 1.073 38 L CA 1.987 56.825 54.840 -0.004 0.000 0.745 38 L CB -0.543 41.523 42.059 0.012 0.000 0.894 38 L HN 0.028 nan 8.230 nan 0.000 0.432 39 K N -0.157 120.244 120.400 0.001 0.000 2.026 39 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 39 K C 1.993 178.602 176.600 0.016 0.000 1.048 39 K CA 1.959 58.256 56.287 0.017 0.000 0.929 39 K CB -0.734 31.783 32.500 0.028 0.000 0.713 39 K HN 0.438 nan 8.250 nan 0.000 0.439 40 L N 0.636 121.855 121.223 -0.007 0.000 2.079 40 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 40 L C 2.756 179.631 176.870 0.009 0.000 1.081 40 L CA 1.598 56.439 54.840 0.002 0.000 0.752 40 L CB -0.454 41.579 42.059 -0.044 0.000 0.896 40 L HN 0.300 nan 8.230 nan 0.000 0.433 41 K N -0.207 120.193 120.400 0.000 0.000 2.098 41 K HA -0.107 4.212 4.320 -0.000 0.000 0.203 41 K C 1.958 178.566 176.600 0.014 0.000 1.051 41 K CA 1.773 58.064 56.287 0.006 0.000 0.957 41 K CB 0.141 32.642 32.500 0.001 0.000 0.738 41 K HN 0.374 nan 8.250 nan 0.000 0.447 42 T N -4.048 110.516 114.554 0.017 0.000 3.022 42 T HA 0.226 4.576 4.350 -0.000 0.000 0.250 42 T C 1.254 175.969 174.700 0.026 0.000 1.060 42 T CA 0.701 62.814 62.100 0.022 0.000 1.013 42 T CB 0.629 69.511 68.868 0.023 0.000 0.982 42 T HN 0.368 nan 8.240 nan 0.000 0.508 43 G N 1.623 110.440 108.800 0.029 0.000 2.199 43 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 43 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 43 G C -0.074 174.848 174.900 0.037 0.000 0.982 43 G CA 0.155 45.275 45.100 0.034 0.000 0.632 43 G HN 0.670 nan 8.290 nan 0.000 0.529 44 K N -0.046 120.375 120.400 0.035 0.000 2.206 44 K HA 0.628 4.948 4.320 -0.000 0.000 0.264 44 K C -0.774 175.851 176.600 0.041 0.000 0.967 44 K CA -0.977 55.333 56.287 0.038 0.000 0.844 44 K CB 2.428 34.950 32.500 0.037 0.000 1.099 44 K HN 0.113 nan 8.250 nan 0.000 0.441 45 L N 4.071 125.322 121.223 0.047 0.000 2.260 45 L HA 0.297 4.637 4.340 -0.000 0.000 0.289 45 L C -1.209 175.693 176.870 0.053 0.000 1.057 45 L CA -0.287 54.584 54.840 0.052 0.000 0.811 45 L CB 1.113 43.209 42.059 0.061 0.000 1.184 45 L HN 0.332 nan 8.230 nan 0.000 0.429 46 V N 3.923 123.868 119.914 0.052 0.000 2.623 46 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 46 V C 0.113 176.241 176.094 0.056 0.000 1.054 46 V CA -0.700 61.633 62.300 0.055 0.000 0.882 46 V CB 1.922 33.777 31.823 0.054 0.000 1.002 46 V HN 0.786 nan 8.190 nan 0.000 0.424 47 S N 5.048 120.784 115.700 0.061 0.000 2.564 47 S HA 0.571 5.041 4.470 -0.000 0.000 0.278 47 S C -0.163 174.469 174.600 0.053 0.000 1.333 47 S CA -0.285 57.951 58.200 0.060 0.000 1.048 47 S CB 0.389 63.632 63.200 0.071 0.000 0.900 47 S HN 0.470 nan 8.310 nan 0.000 0.505 48 L N 1.641 122.885 121.223 0.036 0.000 2.352 48 L HA 0.455 4.795 4.340 -0.000 0.000 0.269 48 L C 0.713 177.569 176.870 -0.023 0.000 1.034 48 L CA -0.700 54.154 54.840 0.023 0.000 0.806 48 L CB 1.322 43.395 42.059 0.023 0.000 1.244 48 L HN 0.515 nan 8.230 nan 0.000 0.447 49 S N 0.654 116.334 115.700 -0.034 0.000 2.437 49 S HA 0.219 4.689 4.470 -0.000 0.000 0.304 49 S C 0.974 175.401 174.600 -0.288 0.000 1.167 49 S CA -0.084 58.041 58.200 -0.124 0.000 1.106 49 S CB 0.646 63.772 63.200 -0.124 0.000 1.099 49 S HN 0.679 nan 8.310 nan 0.000 0.524 50 A N 4.554 127.133 122.820 -0.401 0.000 1.969 50 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 50 A C 2.064 179.310 177.584 -0.563 0.000 1.169 50 A CA 1.417 53.026 52.037 -0.713 0.000 0.635 50 A CB -0.629 17.472 19.000 -1.498 0.000 0.810 50 A HN 0.755 nan 8.150 nan 0.000 0.445 51 Q N 0.577 120.169 119.800 -0.346 0.000 2.124 51 Q HA -0.184 4.155 4.340 -0.000 0.000 0.202 51 Q C 1.795 177.410 176.000 -0.642 0.000 0.977 51 Q CA 2.132 57.739 55.803 -0.327 0.000 0.850 51 Q CB -0.660 27.974 28.738 -0.174 0.000 0.901 51 Q HN 0.821 nan 8.270 nan 0.000 0.429 52 N N -1.199 116.930 118.700 -0.953 0.000 2.094 52 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 52 N C 1.570 176.816 175.510 -0.440 0.000 1.023 52 N CA 1.252 53.782 53.050 -0.867 0.000 0.857 52 N CB -0.085 38.141 38.487 -0.436 0.000 1.013 52 N HN 0.280 nan 8.380 nan 0.000 0.426 53 L N 0.051 121.017 121.223 -0.428 0.000 2.056 53 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 53 L C 2.362 179.059 176.870 -0.289 0.000 1.078 53 L CA 0.603 55.192 54.840 -0.418 0.000 0.749 53 L CB -0.424 41.352 42.059 -0.471 0.000 0.901 53 L HN 0.107 nan 8.230 nan 0.000 0.433 54 V N 0.103 119.820 119.914 -0.329 0.000 2.287 54 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 54 V C 2.018 178.096 176.094 -0.026 0.000 1.053 54 V CA 2.096 64.337 62.300 -0.099 0.000 1.027 54 V CB -0.483 31.259 31.823 -0.135 0.000 0.646 54 V HN 0.461 nan 8.190 nan 0.000 0.447 55 D N -1.247 119.101 120.400 -0.087 0.000 2.234 55 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 55 D C 1.891 178.176 176.300 -0.025 0.000 0.962 55 D CA 1.391 55.389 54.000 -0.003 0.000 0.855 55 D CB -0.088 40.782 40.800 0.115 0.000 0.951 55 D HN 0.514 nan 8.370 nan 0.000 0.500 56 c N -0.713 117.790 118.600 -0.162 0.000 2.800 56 c HA 0.201 4.771 4.570 -0.000 0.000 0.379 56 c C 1.453 175.228 174.090 -0.526 0.000 1.304 56 c CA -0.528 55.642 56.329 -0.265 0.000 1.960 56 c CB -0.124 42.247 42.510 -0.231 0.000 2.599 56 c HN 0.132 nan 8.230 nan 0.000 0.578 57 S N 2.117 117.364 115.700 -0.754 0.000 3.363 57 S HA 0.327 4.797 4.470 -0.000 0.000 0.267 57 S C 0.684 175.219 174.600 -0.108 0.000 1.288 57 S CA 0.138 57.951 58.200 -0.645 0.000 0.948 57 S CB -0.493 62.319 63.200 -0.647 0.000 1.397 57 S HN 0.709 nan 8.310 nan 0.000 0.493 58 T N 2.021 116.608 114.554 0.055 0.000 2.292 58 T HA 0.399 4.749 4.350 -0.000 0.000 0.205 58 T C 1.163 175.898 174.700 0.058 0.000 0.863 58 T CA -0.261 61.863 62.100 0.039 0.000 1.243 58 T CB -0.538 68.343 68.868 0.021 0.000 3.036 58 T HN 0.316 nan 8.240 nan 0.000 0.446 59 E N 0.985 121.196 120.200 0.018 0.000 2.086 59 E HA -0.162 4.188 4.350 -0.000 0.000 0.200 59 E C 2.078 178.654 176.600 -0.041 0.000 1.012 59 E CA 1.518 57.908 56.400 -0.015 0.000 0.812 59 E CB -0.289 29.400 29.700 -0.018 0.000 0.743 59 E HN 0.606 nan 8.360 nan 0.000 0.453 60 K N -0.338 120.027 120.400 -0.059 0.000 2.281 60 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 60 K C 0.645 176.959 176.600 -0.478 0.000 1.046 60 K CA 1.118 57.255 56.287 -0.250 0.000 0.938 60 K CB 0.014 32.341 32.500 -0.289 0.000 0.737 60 K HN 0.262 nan 8.250 nan 0.000 0.458 61 Y N -0.701 119.589 120.300 -0.017 0.000 2.555 61 Y HA 0.234 4.784 4.550 -0.000 0.000 0.259 61 Y C 1.205 177.089 175.900 -0.028 0.000 1.179 61 Y CA 0.182 58.271 58.100 -0.018 0.000 1.230 61 Y CB 1.025 39.475 38.460 -0.017 0.000 1.146 61 Y HN 0.230 nan 8.280 nan 0.000 0.526 62 G N 0.525 109.338 108.800 0.023 0.000 2.155 62 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 62 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 62 G C -0.020 174.846 174.900 -0.056 0.000 0.983 62 G CA 0.106 45.227 45.100 0.035 0.000 0.676 62 G HN 0.310 nan 8.290 nan 0.000 0.528 63 N N -0.136 118.468 118.700 -0.161 0.000 2.489 63 N HA 0.584 5.324 4.740 -0.000 0.000 0.284 63 N C 0.626 175.947 175.510 -0.315 0.000 1.158 63 N CA -0.296 52.480 53.050 -0.458 0.000 0.965 63 N CB 1.056 39.130 38.487 -0.689 0.000 1.195 63 N HN 0.297 nan 8.380 nan 0.000 0.506 64 K N 0.306 120.483 120.400 -0.371 0.000 2.826 64 K HA 0.273 4.593 4.320 -0.000 0.000 0.206 64 K C 0.810 177.380 176.600 -0.050 0.000 1.116 64 K CA -0.354 55.829 56.287 -0.174 0.000 1.045 64 K CB 0.569 32.965 32.500 -0.172 0.000 0.758 64 K HN 0.791 nan 8.250 nan 0.000 0.465 65 G N 1.283 110.125 108.800 0.070 0.000 2.660 65 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.321 65 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.321 65 G C 1.097 176.183 174.900 0.310 0.000 1.246 65 G CA 0.568 45.833 45.100 0.274 0.000 1.000 65 G HN 0.387 nan 8.290 nan 0.000 0.550 66 c N 1.152 119.847 118.600 0.158 0.000 2.485 66 c HA 0.136 4.706 4.570 -0.000 0.000 0.283 66 c C 2.098 176.254 174.090 0.111 0.000 1.478 66 c CA 1.283 57.693 56.329 0.134 0.000 1.741 66 c CB -1.896 40.651 42.510 0.062 0.000 1.675 66 c HN 0.564 nan 8.230 nan 0.000 0.573 67 N N 0.022 118.765 118.700 0.071 0.000 2.238 67 N HA 0.396 5.136 4.740 -0.000 0.000 0.222 67 N C 0.309 175.783 175.510 -0.060 0.000 1.133 67 N CA 0.554 53.607 53.050 0.004 0.000 0.854 67 N CB 0.500 38.968 38.487 -0.031 0.000 1.041 67 N HN 0.506 nan 8.380 nan 0.000 0.510 68 G N -1.264 107.524 108.800 -0.019 0.000 2.539 68 G HA2 0.352 4.312 3.960 -0.000 0.000 0.686 68 G HA3 0.352 4.312 3.960 -0.000 0.000 0.686 68 G C -0.509 173.817 174.900 -0.957 0.000 1.258 68 G CA -0.700 44.233 45.100 -0.279 0.000 0.846 68 G HN 0.401 nan 8.290 nan 0.000 0.647 69 G N -1.124 106.705 108.800 -1.619 0.000 2.554 69 G HA2 0.800 4.760 3.960 -0.000 0.000 0.306 69 G HA3 0.800 4.760 3.960 -0.000 0.000 0.306 69 G C -1.532 172.485 174.900 -1.471 0.000 1.320 69 G CA -0.648 43.109 45.100 -2.239 0.000 0.800 69 G HN 1.071 nan 8.290 nan 0.000 0.481 70 F N -0.162 119.368 119.950 -0.700 0.000 2.532 70 F HA 0.492 5.019 4.527 -0.000 0.000 0.321 70 F C 1.303 176.970 175.800 -0.222 0.000 1.089 70 F CA -0.951 56.850 58.000 -0.332 0.000 0.926 70 F CB 2.526 41.341 39.000 -0.309 0.000 1.168 70 F HN 0.301 nan 8.300 nan 0.000 0.459 71 M N 0.499 120.072 119.600 -0.045 0.000 2.132 71 M HA -0.111 4.368 4.480 -0.000 0.000 0.263 71 M C 2.323 178.145 176.300 -0.797 0.000 1.065 71 M CA 1.969 57.025 55.300 -0.408 0.000 1.122 71 M CB -0.676 31.706 32.600 -0.364 0.000 1.365 71 M HN 0.798 nan 8.290 nan 0.000 0.411 72 T N -2.638 111.640 114.554 -0.461 0.000 2.788 72 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 72 T C 1.864 176.230 174.700 -0.558 0.000 1.044 72 T CA 1.836 63.575 62.100 -0.601 0.000 1.139 72 T CB -1.314 67.332 68.868 -0.371 0.000 0.867 72 T HN 0.541 nan 8.240 nan 0.000 0.454 73 T N -0.021 114.395 114.554 -0.231 0.000 2.951 73 T HA 0.324 4.674 4.350 -0.000 0.000 0.268 73 T C 2.270 176.942 174.700 -0.047 0.000 1.073 73 T CA 0.782 62.876 62.100 -0.010 0.000 1.134 73 T CB -0.648 68.308 68.868 0.148 0.000 0.884 73 T HN 0.505 nan 8.240 nan 0.000 0.479 74 A N 1.207 123.933 122.820 -0.156 0.000 1.873 74 A HA 0.158 4.477 4.320 -0.000 0.000 0.215 74 A C 1.965 179.506 177.584 -0.072 0.000 1.186 74 A CA 1.106 53.076 52.037 -0.112 0.000 0.616 74 A CB -1.043 17.904 19.000 -0.088 0.000 0.823 74 A HN 0.444 nan 8.150 nan 0.000 0.442 75 F N -0.043 119.830 119.950 -0.128 0.000 2.095 75 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 75 F C 2.570 178.337 175.800 -0.055 0.000 1.104 75 F CA 1.667 59.590 58.000 -0.130 0.000 1.232 75 F CB -1.172 37.659 39.000 -0.281 0.000 0.987 75 F HN 0.301 nan 8.300 nan 0.000 0.475 76 Q N -0.470 119.414 119.800 0.139 0.000 2.124 76 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 76 Q C 2.127 178.198 176.000 0.118 0.000 0.977 76 Q CA 1.682 57.636 55.803 0.252 0.000 0.850 76 Q CB -0.904 28.059 28.738 0.376 0.000 0.901 76 Q HN 0.541 nan 8.270 nan 0.000 0.429 77 Y N 0.011 120.140 120.300 -0.284 0.000 2.181 77 Y HA -0.182 4.367 4.550 -0.000 0.000 0.288 77 Y C 1.645 177.397 175.900 -0.246 0.000 1.146 77 Y CA 1.875 59.599 58.100 -0.626 0.000 1.164 77 Y CB -0.281 37.565 38.460 -1.024 0.000 0.982 77 Y HN 0.170 nan 8.280 nan 0.000 0.515 78 I N -0.058 120.306 120.570 -0.343 0.000 2.286 78 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 78 I C 2.333 178.289 176.117 -0.269 0.000 1.115 78 I CA 1.545 62.627 61.300 -0.364 0.000 1.392 78 I CB -0.430 37.545 38.000 -0.041 0.000 1.065 78 I HN 0.273 nan 8.210 nan 0.000 0.418 79 I N 0.699 121.205 120.570 -0.107 0.000 2.142 79 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 79 I C 2.174 178.239 176.117 -0.087 0.000 1.078 79 I CA 1.466 62.738 61.300 -0.046 0.000 1.343 79 I CB -0.529 37.505 38.000 0.058 0.000 1.046 79 I HN 0.209 nan 8.210 nan 0.000 0.405 80 D N 0.644 121.000 120.400 -0.073 0.000 2.123 80 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 80 D C 1.842 178.050 176.300 -0.154 0.000 0.992 80 D CA 1.429 55.403 54.000 -0.044 0.000 0.833 80 D CB -0.596 40.264 40.800 0.100 0.000 0.954 80 D HN 0.253 nan 8.370 nan 0.000 0.455 81 N N 0.372 118.837 118.700 -0.392 0.000 2.459 81 N HA -0.114 4.626 4.740 -0.000 0.000 0.181 81 N C -0.084 175.221 175.510 -0.342 0.000 1.046 81 N CA 0.467 53.211 53.050 -0.509 0.000 0.904 81 N CB 0.089 37.891 38.487 -1.143 0.000 0.964 81 N HN 0.000 nan 8.380 nan 0.000 0.444 82 K N -2.234 118.023 120.400 -0.237 0.000 3.339 82 K HA -0.132 4.188 4.320 -0.000 0.000 0.299 82 K C -0.072 176.481 176.600 -0.079 0.000 1.270 82 K CA 0.438 56.658 56.287 -0.112 0.000 0.875 82 K CB -1.744 30.730 32.500 -0.043 0.000 1.298 82 K HN 0.459 nan 8.250 nan 0.000 0.485 83 G N -0.040 108.655 108.800 -0.175 0.000 2.339 83 G HA2 0.429 4.389 3.960 -0.000 0.000 0.302 83 G HA3 0.429 4.389 3.960 -0.000 0.000 0.302 83 G C -1.933 172.924 174.900 -0.072 0.000 1.425 83 G CA -0.565 44.516 45.100 -0.032 0.000 0.899 83 G HN 0.163 nan 8.290 nan 0.000 0.619 84 I N 0.093 120.761 120.570 0.163 0.000 2.722 84 I HA 0.476 4.646 4.170 -0.000 0.000 0.295 84 I C -1.103 175.218 176.117 0.341 0.000 1.161 84 I CA -0.973 60.475 61.300 0.246 0.000 1.032 84 I CB 2.043 40.117 38.000 0.124 0.000 1.244 84 I HN 0.508 nan 8.210 nan 0.000 0.421 85 D N 4.051 124.696 120.400 0.409 0.000 2.377 85 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 85 D C -0.119 176.296 176.300 0.191 0.000 1.196 85 D CA 0.070 54.253 54.000 0.305 0.000 0.962 85 D CB 1.368 42.397 40.800 0.382 0.000 1.127 85 D HN 0.566 nan 8.370 nan 0.000 0.471 86 S N -0.447 115.352 115.700 0.165 0.000 2.592 86 S HA 0.033 4.502 4.470 -0.000 0.000 0.271 86 S C 0.862 175.522 174.600 0.100 0.000 1.326 86 S CA -0.599 57.668 58.200 0.111 0.000 1.024 86 S CB 1.487 64.745 63.200 0.098 0.000 0.921 86 S HN 0.400 nan 8.310 nan 0.000 0.527 87 D N 2.122 122.566 120.400 0.074 0.000 2.123 87 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 87 D C 2.045 178.396 176.300 0.084 0.000 0.992 87 D CA 1.845 55.891 54.000 0.076 0.000 0.833 87 D CB -0.515 40.330 40.800 0.075 0.000 0.954 87 D HN 0.720 nan 8.370 nan 0.000 0.455 88 A N -0.074 122.782 122.820 0.060 0.000 1.940 88 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 88 A C 2.337 179.906 177.584 -0.024 0.000 1.176 88 A CA 2.489 54.544 52.037 0.030 0.000 0.631 88 A CB -0.862 18.153 19.000 0.026 0.000 0.814 88 A HN 0.404 nan 8.150 nan 0.000 0.446 89 S N -3.312 112.357 115.700 -0.051 0.000 2.446 89 S HA 0.038 4.508 4.470 -0.000 0.000 0.225 89 S C 0.462 174.971 174.600 -0.151 0.000 1.016 89 S CA 0.680 58.728 58.200 -0.254 0.000 0.943 89 S CB -0.187 62.818 63.200 -0.326 0.000 0.786 89 S HN 0.499 nan 8.310 nan 0.000 0.508 90 Y N 2.965 123.204 120.300 -0.101 0.000 2.592 90 Y HA 0.522 5.072 4.550 -0.000 0.000 0.354 90 Y C -3.103 172.798 175.900 0.002 0.000 1.063 90 Y CA -3.611 54.463 58.100 -0.044 0.000 1.205 90 Y CB 0.800 39.267 38.460 0.011 0.000 1.106 90 Y HN 0.094 nan 8.280 nan 0.000 0.649 91 P HA 0.012 nan 4.420 nan 0.000 0.269 91 P C -0.892 176.538 177.300 0.217 0.000 1.209 91 P CA 0.196 63.408 63.100 0.187 0.000 0.776 91 P CB 0.635 32.404 31.700 0.115 0.000 0.876 92 Y N 2.820 123.170 120.300 0.084 0.000 2.436 92 Y HA 0.123 4.673 4.550 -0.000 0.000 0.336 92 Y C 1.083 177.036 175.900 0.089 0.000 1.049 92 Y CA 0.398 58.541 58.100 0.072 0.000 1.294 92 Y CB 0.592 39.136 38.460 0.141 0.000 1.179 92 Y HN 0.199 nan 8.280 nan 0.000 0.520 93 K N 4.833 124.945 120.400 -0.480 0.000 2.374 93 K HA 0.320 4.639 4.320 -0.000 0.000 0.202 93 K C 0.576 176.867 176.600 -0.515 0.000 1.040 93 K CA 0.443 56.520 56.287 -0.351 0.000 1.085 93 K CB 0.223 32.632 32.500 -0.153 0.000 0.873 93 K HN 0.793 nan 8.250 nan 0.000 0.539 94 A N 1.512 123.646 122.820 -1.143 0.000 2.745 94 A HA -0.236 4.084 4.320 -0.000 0.000 0.296 94 A C 0.043 177.465 177.584 -0.269 0.000 1.500 94 A CA 1.353 52.991 52.037 -0.664 0.000 0.766 94 A CB -1.980 16.865 19.000 -0.257 0.000 1.030 94 A HN 0.367 nan 8.150 nan 0.000 0.489 95 M N -0.669 118.783 119.600 -0.247 0.000 2.578 95 M HA 0.362 4.842 4.480 -0.000 0.000 0.276 95 M C -1.328 174.928 176.300 -0.073 0.000 1.245 95 M CA -0.838 54.395 55.300 -0.111 0.000 0.871 95 M CB 1.651 34.199 32.600 -0.087 0.000 1.722 95 M HN 0.222 nan 8.290 nan 0.000 0.473 96 D N 2.719 123.102 120.400 -0.029 0.000 2.312 96 D HA 0.333 4.972 4.640 -0.000 0.000 0.252 96 D C -0.683 175.619 176.300 0.002 0.000 1.150 96 D CA 0.322 54.320 54.000 -0.004 0.000 0.870 96 D CB 1.104 41.908 40.800 0.007 0.000 1.153 96 D HN 0.451 nan 8.370 nan 0.000 0.457 97 Q N 1.098 120.912 119.800 0.023 0.000 2.528 97 Q HA 0.391 4.731 4.340 -0.000 0.000 0.289 97 Q C -0.481 175.556 176.000 0.061 0.000 1.091 97 Q CA -0.992 54.835 55.803 0.041 0.000 0.797 97 Q CB 2.142 30.920 28.738 0.066 0.000 1.466 97 Q HN 0.092 nan 8.270 nan 0.000 0.436 98 K N 0.335 120.770 120.400 0.059 0.000 2.355 98 K HA 0.128 4.448 4.320 -0.000 0.000 0.270 98 K C -0.366 176.301 176.600 0.112 0.000 1.003 98 K CA -0.264 56.062 56.287 0.066 0.000 0.957 98 K CB 0.614 33.142 32.500 0.046 0.000 0.939 98 K HN 0.486 nan 8.250 nan 0.000 0.482 99 c N 3.349 122.024 118.600 0.125 0.000 2.638 99 c HA 0.022 4.592 4.570 -0.000 0.000 0.410 99 c C 0.448 174.658 174.090 0.199 0.000 1.404 99 c CA 0.083 56.531 56.329 0.197 0.000 1.651 99 c CB -0.966 41.648 42.510 0.174 0.000 2.495 99 c HN 0.767 nan 8.230 nan 0.000 0.606 100 Q N 3.648 123.601 119.800 0.255 0.000 2.141 100 Q HA 0.146 4.486 4.340 -0.000 0.000 0.248 100 Q C -0.598 175.453 176.000 0.085 0.000 0.834 100 Q CA -0.313 55.499 55.803 0.015 0.000 1.096 100 Q CB 0.389 28.927 28.738 -0.332 0.000 1.189 100 Q HN 0.893 nan 8.270 nan 0.000 0.471 101 Y N 1.772 122.243 120.300 0.286 0.000 2.712 101 Y HA 0.033 4.583 4.550 -0.000 0.000 0.333 101 Y C -0.341 175.669 175.900 0.182 0.000 1.225 101 Y CA 0.506 58.798 58.100 0.320 0.000 1.499 101 Y CB 0.551 39.203 38.460 0.320 0.000 1.288 101 Y HN 0.005 nan 8.280 nan 0.000 0.575 102 D N 3.425 123.419 120.400 -0.677 0.000 2.736 102 D HA 0.096 4.736 4.640 -0.000 0.000 0.243 102 D C 0.384 176.197 176.300 -0.812 0.000 1.304 102 D CA 0.109 53.793 54.000 -0.526 0.000 0.934 102 D CB 1.674 42.364 40.800 -0.183 0.000 1.382 102 D HN 0.637 nan 8.370 nan 0.000 0.571 103 S N 3.360 118.679 115.700 -0.636 0.000 2.469 103 S HA -0.204 4.266 4.470 -0.000 0.000 0.238 103 S C 1.597 176.053 174.600 -0.239 0.000 0.998 103 S CA 0.930 58.943 58.200 -0.312 0.000 0.957 103 S CB -0.064 63.130 63.200 -0.010 0.000 0.764 103 S HN 0.567 nan 8.310 nan 0.000 0.514 104 K N 0.410 120.587 120.400 -0.371 0.000 2.283 104 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 104 K C 0.602 176.920 176.600 -0.470 0.000 1.048 104 K CA 1.018 57.037 56.287 -0.445 0.000 0.948 104 K CB -0.202 31.918 32.500 -0.633 0.000 0.742 104 K HN 0.650 nan 8.250 nan 0.000 0.458 105 Y N 0.570 120.803 120.300 -0.112 0.000 2.555 105 Y HA 0.206 4.756 4.550 -0.000 0.000 0.259 105 Y C 0.211 176.104 175.900 -0.010 0.000 1.179 105 Y CA -0.914 57.153 58.100 -0.054 0.000 1.230 105 Y CB 0.458 38.887 38.460 -0.052 0.000 1.146 105 Y HN -0.075 nan 8.280 nan 0.000 0.526 106 R N 1.494 122.040 120.500 0.076 0.000 2.538 106 R HA 0.179 4.518 4.340 -0.000 0.000 0.282 106 R C 0.666 177.043 176.300 0.129 0.000 1.009 106 R CA 0.780 56.968 56.100 0.145 0.000 1.063 106 R CB 0.632 31.019 30.300 0.145 0.000 0.945 106 R HN 0.323 nan 8.270 nan 0.000 0.414 107 A N 3.328 126.230 122.820 0.137 0.000 2.419 107 A HA 0.461 4.781 4.320 -0.000 0.000 0.233 107 A C -0.167 177.466 177.584 0.081 0.000 1.217 107 A CA 0.548 52.645 52.037 0.101 0.000 0.944 107 A CB 0.608 19.668 19.000 0.099 0.000 1.025 107 A HN 0.783 nan 8.150 nan 0.000 0.524 108 A N -1.062 121.810 122.820 0.087 0.000 2.610 108 A HA 0.722 5.041 4.320 -0.000 0.000 0.291 108 A C -0.344 177.274 177.584 0.056 0.000 1.086 108 A CA 0.198 52.271 52.037 0.061 0.000 0.677 108 A CB 0.432 19.463 19.000 0.052 0.000 1.278 108 A HN 0.856 nan 8.150 nan 0.000 0.414 109 T N -2.671 111.901 114.554 0.030 0.000 2.838 109 T HA 0.727 5.076 4.350 -0.000 0.000 0.292 109 T C -0.731 173.968 174.700 -0.002 0.000 1.113 109 T CA -0.516 61.590 62.100 0.010 0.000 1.008 109 T CB 1.193 70.065 68.868 0.007 0.000 1.259 109 T HN 2.046 nan 8.240 nan 0.000 0.520 110 C N 1.252 120.544 119.300 -0.013 0.000 2.686 110 C HA 0.762 5.222 4.460 -0.000 0.000 0.318 110 C C 1.358 176.341 174.990 -0.012 0.000 1.160 110 C CA 0.238 59.246 59.018 -0.016 0.000 1.396 110 C CB 0.973 28.714 27.740 0.002 0.000 1.924 110 C HN 1.165 nan 8.230 nan 0.000 0.471 111 S N 2.832 118.520 115.700 -0.019 0.000 2.506 111 S HA 0.299 4.769 4.470 -0.000 0.000 0.219 111 S C 0.097 174.683 174.600 -0.022 0.000 1.031 111 S CA -0.023 58.167 58.200 -0.018 0.000 0.911 111 S CB -0.075 63.112 63.200 -0.022 0.000 0.812 111 S HN 0.974 nan 8.310 nan 0.000 0.497 112 K N -0.551 119.829 120.400 -0.033 0.000 2.711 112 K HA 0.475 4.795 4.320 -0.000 0.000 0.294 112 K C -1.915 174.639 176.600 -0.077 0.000 1.037 112 K CA -1.122 55.121 56.287 -0.073 0.000 0.858 112 K CB 0.576 32.998 32.500 -0.130 0.000 1.521 112 K HN 0.253 nan 8.250 nan 0.000 0.386 113 Y N -2.001 118.191 120.300 -0.180 0.000 2.615 113 Y HA 0.746 5.296 4.550 -0.000 0.000 0.341 113 Y C -1.418 174.300 175.900 -0.304 0.000 1.089 113 Y CA -0.916 56.999 58.100 -0.308 0.000 1.049 113 Y CB 2.313 40.663 38.460 -0.184 0.000 1.296 113 Y HN 0.582 nan 8.280 nan 0.000 0.470 114 T N 1.959 116.290 114.554 -0.373 0.000 2.881 114 T HA 0.375 4.724 4.350 -0.000 0.000 0.290 114 T C -1.449 173.174 174.700 -0.129 0.000 1.000 114 T CA -0.626 61.242 62.100 -0.387 0.000 0.978 114 T CB 1.591 70.055 68.868 -0.674 0.000 0.997 114 T HN 0.698 nan 8.240 nan 0.000 0.443 115 E N 3.225 123.436 120.200 0.018 0.000 2.134 115 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 115 E C -0.607 176.043 176.600 0.083 0.000 0.959 115 E CA -0.591 55.881 56.400 0.119 0.000 0.783 115 E CB 0.482 30.289 29.700 0.179 0.000 1.095 115 E HN 0.476 nan 8.360 nan 0.000 0.399 116 L N 5.772 127.057 121.223 0.103 0.000 2.453 116 L HA 0.376 4.716 4.340 -0.000 0.000 0.261 116 L C -1.643 175.262 176.870 0.059 0.000 1.179 116 L CA -1.992 52.899 54.840 0.085 0.000 0.813 116 L CB 0.349 42.459 42.059 0.084 0.000 1.110 116 L HN 0.558 nan 8.230 nan 0.000 0.466 117 P HA -0.094 nan 4.420 nan 0.000 0.268 117 P C -0.809 176.499 177.300 0.013 0.000 1.204 117 P CA -0.074 63.056 63.100 0.050 0.000 0.768 117 P CB 0.236 31.963 31.700 0.045 0.000 0.842 118 Y N 2.668 122.918 120.300 -0.085 0.000 2.802 118 Y HA 0.153 4.703 4.550 -0.000 0.000 0.333 118 Y C 1.745 177.564 175.900 -0.136 0.000 1.244 118 Y CA 1.888 59.880 58.100 -0.180 0.000 1.558 118 Y CB -0.430 37.903 38.460 -0.212 0.000 1.233 118 Y HN 0.859 nan 8.280 nan 0.000 0.547 119 G N 4.871 113.178 108.800 -0.821 0.000 2.196 119 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.268 119 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.268 119 G C 0.266 175.060 174.900 -0.178 0.000 0.975 119 G CA 0.095 44.882 45.100 -0.523 0.000 0.648 119 G HN 0.582 nan 8.290 nan 0.000 0.538 120 R N 0.751 121.183 120.500 -0.114 0.000 2.272 120 R HA 0.266 4.606 4.340 -0.000 0.000 0.334 120 R C 1.155 177.455 176.300 -0.001 0.000 1.117 120 R CA -0.094 55.990 56.100 -0.026 0.000 0.966 120 R CB 0.407 30.706 30.300 -0.002 0.000 1.049 120 R HN 0.585 nan 8.270 nan 0.000 0.477 121 E N 1.185 121.422 120.200 0.062 0.000 2.208 121 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 121 E C 0.818 177.542 176.600 0.207 0.000 0.988 121 E CA 1.119 57.644 56.400 0.208 0.000 0.828 121 E CB 0.336 30.229 29.700 0.322 0.000 0.763 121 E HN 0.553 nan 8.360 nan 0.000 0.478 122 D N 0.564 121.017 120.400 0.088 0.000 2.149 122 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 122 D C 1.976 178.307 176.300 0.051 0.000 0.972 122 D CA 0.694 54.719 54.000 0.041 0.000 0.835 122 D CB -0.551 40.257 40.800 0.014 0.000 0.966 122 D HN 0.057 nan 8.370 nan 0.000 0.476 123 V N 0.651 120.596 119.914 0.052 0.000 2.427 123 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 123 V C 2.535 178.669 176.094 0.066 0.000 1.051 123 V CA 1.136 63.468 62.300 0.053 0.000 1.048 123 V CB -0.606 31.244 31.823 0.044 0.000 0.666 123 V HN 0.143 nan 8.190 nan 0.000 0.456 124 L N 0.607 121.864 121.223 0.056 0.000 2.083 124 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 124 L C 2.390 179.353 176.870 0.154 0.000 1.083 124 L CA 2.123 56.973 54.840 0.016 0.000 0.752 124 L CB -0.808 41.127 42.059 -0.207 0.000 0.899 124 L HN 0.269 nan 8.230 nan 0.000 0.433 125 K N -0.384 120.177 120.400 0.269 0.000 2.026 125 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 125 K C 2.149 178.821 176.600 0.119 0.000 1.048 125 K CA 1.848 58.208 56.287 0.121 0.000 0.929 125 K CB -0.230 32.137 32.500 -0.223 0.000 0.713 125 K HN 0.577 nan 8.250 nan 0.000 0.439 126 E N -0.072 120.180 120.200 0.086 0.000 2.077 126 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 126 E C 1.771 178.434 176.600 0.105 0.000 0.989 126 E CA 1.118 57.573 56.400 0.091 0.000 0.800 126 E CB -0.145 29.591 29.700 0.060 0.000 0.746 126 E HN 0.426 nan 8.360 nan 0.000 0.452 127 A N 0.562 123.430 122.820 0.080 0.000 1.877 127 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 127 A C 2.418 180.023 177.584 0.035 0.000 1.186 127 A CA 1.434 53.461 52.037 -0.017 0.000 0.620 127 A CB -0.681 18.303 19.000 -0.025 0.000 0.822 127 A HN 0.232 nan 8.150 nan 0.000 0.443 128 V N -0.193 119.845 119.914 0.207 0.000 2.407 128 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 128 V C 2.996 179.425 176.094 0.557 0.000 1.055 128 V CA 1.968 64.510 62.300 0.404 0.000 1.049 128 V CB -1.122 31.050 31.823 0.583 0.000 0.662 128 V HN 0.622 nan 8.190 nan 0.000 0.455 129 A N 0.230 123.315 122.820 0.442 0.000 1.872 129 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 129 A C 1.999 179.758 177.584 0.291 0.000 1.187 129 A CA 1.760 53.995 52.037 0.330 0.000 0.614 129 A CB -0.434 18.740 19.000 0.289 0.000 0.826 129 A HN 0.576 nan 8.150 nan 0.000 0.442 130 N N -0.825 117.996 118.700 0.201 0.000 2.405 130 N HA 0.028 4.768 4.740 -0.000 0.000 0.175 130 N C 1.278 176.832 175.510 0.072 0.000 1.051 130 N CA 0.748 53.877 53.050 0.132 0.000 0.899 130 N CB 0.171 38.700 38.487 0.070 0.000 1.000 130 N HN 0.356 nan 8.380 nan 0.000 0.451 131 K N -0.407 119.970 120.400 -0.037 0.000 2.325 131 K HA 0.371 4.691 4.320 -0.000 0.000 0.203 131 K C 1.115 177.501 176.600 -0.357 0.000 1.128 131 K CA 0.568 56.697 56.287 -0.264 0.000 0.931 131 K CB 0.795 32.858 32.500 -0.728 0.000 1.125 131 K HN 0.168 nan 8.250 nan 0.000 0.487 132 G N 1.226 109.806 108.800 -0.367 0.000 2.346 132 G HA2 0.005 3.965 3.960 -0.000 0.000 0.294 132 G HA3 0.005 3.965 3.960 -0.000 0.000 0.294 132 G C -3.127 171.430 174.900 -0.572 0.000 1.294 132 G CA -1.175 43.354 45.100 -0.951 0.000 0.962 132 G HN -0.216 nan 8.290 nan 0.000 0.508 133 P HA 0.365 nan 4.420 nan 0.000 0.265 133 P C -0.228 177.043 177.300 -0.049 0.000 1.187 133 P CA -0.069 62.936 63.100 -0.159 0.000 0.766 133 P CB 0.934 32.565 31.700 -0.115 0.000 0.820 134 V N 3.187 123.131 119.914 0.050 0.000 2.540 134 V HA 0.236 4.356 4.120 -0.000 0.000 0.302 134 V C 0.227 176.379 176.094 0.097 0.000 1.035 134 V CA -0.469 61.889 62.300 0.098 0.000 0.873 134 V CB 1.882 33.752 31.823 0.079 0.000 0.992 134 V HN 0.428 nan 8.190 nan 0.000 0.428 135 S N 3.543 119.340 115.700 0.161 0.000 2.549 135 S HA 0.597 5.067 4.470 -0.000 0.000 0.279 135 S C -0.091 174.554 174.600 0.074 0.000 1.321 135 S CA -0.387 57.886 58.200 0.122 0.000 1.054 135 S CB 1.115 64.433 63.200 0.197 0.000 0.899 135 S HN 0.925 nan 8.310 nan 0.000 0.497 136 V N 0.305 120.226 119.914 0.011 0.000 3.206 136 V HA 1.031 5.151 4.120 -0.000 0.000 0.305 136 V C -0.077 176.008 176.094 -0.015 0.000 1.257 136 V CA -1.022 61.276 62.300 -0.002 0.000 1.057 136 V CB 1.636 33.412 31.823 -0.079 0.000 1.075 136 V HN 0.839 nan 8.190 nan 0.000 0.443 137 G N 0.126 108.946 108.800 0.034 0.000 2.452 137 G HA2 0.784 4.744 3.960 -0.000 0.000 0.324 137 G HA3 0.784 4.744 3.960 -0.000 0.000 0.324 137 G C -0.720 174.186 174.900 0.010 0.000 1.214 137 G CA -0.264 44.851 45.100 0.026 0.000 0.947 137 G HN 1.883 nan 8.290 nan 0.000 0.478 138 V N -0.842 119.049 119.914 -0.037 0.000 3.102 138 V HA 0.697 4.817 4.120 -0.000 0.000 0.312 138 V C -1.000 175.046 176.094 -0.080 0.000 1.135 138 V CA -1.303 60.969 62.300 -0.047 0.000 1.022 138 V CB 2.243 34.030 31.823 -0.060 0.000 1.056 138 V HN 0.565 nan 8.190 nan 0.000 0.436 139 D N 2.163 122.524 120.400 -0.064 0.000 2.374 139 D HA 0.571 5.210 4.640 -0.000 0.000 0.240 139 D C 0.543 176.707 176.300 -0.226 0.000 1.229 139 D CA 0.369 54.326 54.000 -0.072 0.000 0.895 139 D CB 1.163 41.992 40.800 0.048 0.000 1.046 139 D HN 0.994 nan 8.370 nan 0.000 0.498 140 A N 4.416 126.958 122.820 -0.464 0.000 2.574 140 A HA 0.084 4.404 4.320 -0.000 0.000 0.283 140 A C 1.530 178.729 177.584 -0.641 0.000 1.270 140 A CA -0.471 50.946 52.037 -1.033 0.000 0.945 140 A CB -0.120 17.872 19.000 -1.680 0.000 1.127 140 A HN 0.625 nan 8.150 nan 0.000 0.522 141 R N -0.745 119.526 120.500 -0.380 0.000 2.310 141 R HA 0.091 4.431 4.340 -0.000 0.000 0.202 141 R C -0.587 175.615 176.300 -0.163 0.000 0.933 141 R CA 0.021 55.989 56.100 -0.221 0.000 1.054 141 R CB -0.526 29.641 30.300 -0.222 0.000 0.985 141 R HN 0.542 nan 8.270 nan 0.000 0.489 142 H N 1.448 120.611 119.070 0.154 0.000 2.548 142 H HA 0.163 4.719 4.556 -0.000 0.000 0.331 142 H C -1.695 173.896 175.328 0.438 0.000 1.093 142 H CA -1.967 54.244 56.048 0.271 0.000 1.367 142 H CB 1.319 31.222 29.762 0.234 0.000 1.455 142 H HN -0.156 nan 8.280 nan 0.000 0.519 143 P HA -0.296 nan 4.420 nan 0.000 0.218 143 P C 1.513 179.158 177.300 0.575 0.000 1.154 143 P CA 2.219 65.654 63.100 0.558 0.000 0.872 143 P CB 0.146 32.039 31.700 0.322 0.000 0.790 144 S N -1.885 114.114 115.700 0.497 0.000 2.400 144 S HA -0.212 4.258 4.470 -0.000 0.000 0.232 144 S C 1.880 176.801 174.600 0.534 0.000 1.025 144 S CA 0.889 59.389 58.200 0.500 0.000 0.993 144 S CB -1.768 61.736 63.200 0.508 0.000 0.808 144 S HN 0.076 nan 8.310 nan 0.000 0.478 145 F N 1.936 122.062 119.950 0.294 0.000 2.134 145 F HA 0.054 4.581 4.527 -0.000 0.000 0.299 145 F C 1.652 177.523 175.800 0.119 0.000 1.097 145 F CA 1.192 59.135 58.000 -0.095 0.000 1.264 145 F CB -0.383 38.425 39.000 -0.320 0.000 1.001 145 F HN 0.173 nan 8.300 nan 0.000 0.479 146 F N -0.040 120.241 119.950 0.551 0.000 2.293 146 F HA -0.098 4.428 4.527 -0.000 0.000 0.300 146 F C 1.794 177.806 175.800 0.352 0.000 1.086 146 F CA 0.845 59.167 58.000 0.536 0.000 1.375 146 F CB -0.692 38.508 39.000 0.334 0.000 1.045 146 F HN -0.102 nan 8.300 nan 0.000 0.516 147 L N -1.255 120.218 121.223 0.418 0.000 2.628 147 L HA 0.050 4.390 4.340 -0.000 0.000 0.229 147 L C 0.140 177.083 176.870 0.122 0.000 1.137 147 L CA -0.401 54.584 54.840 0.241 0.000 0.909 147 L CB -0.668 41.527 42.059 0.226 0.000 1.137 147 L HN 0.089 nan 8.230 nan 0.000 0.470 148 Y N 1.297 121.562 120.300 -0.059 0.000 2.620 148 Y HA 0.100 4.650 4.550 -0.000 0.000 0.330 148 Y C 1.149 176.897 175.900 -0.253 0.000 1.186 148 Y CA 0.815 58.809 58.100 -0.177 0.000 1.467 148 Y CB 0.596 38.801 38.460 -0.425 0.000 1.262 148 Y HN 0.082 nan 8.280 nan 0.000 0.550 149 R N 2.555 122.479 120.500 -0.959 0.000 2.444 149 R HA 0.444 4.783 4.340 -0.000 0.000 0.201 149 R C 0.169 175.938 176.300 -0.885 0.000 0.861 149 R CA 0.869 56.528 56.100 -0.735 0.000 1.034 149 R CB -0.327 29.767 30.300 -0.344 0.000 1.347 149 R HN 0.891 nan 8.270 nan 0.000 0.659 150 S N -3.639 111.472 115.700 -0.982 0.000 2.661 150 S HA 0.671 5.141 4.470 -0.000 0.000 0.268 150 S C 0.718 175.170 174.600 -0.247 0.000 1.162 150 S CA 0.146 58.034 58.200 -0.519 0.000 0.817 150 S CB 0.973 64.020 63.200 -0.256 0.000 1.141 150 S HN 2.085 nan 8.310 nan 0.000 0.477 151 G N -0.430 108.339 108.800 -0.051 0.000 2.598 151 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.244 151 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.244 151 G C -0.812 174.194 174.900 0.177 0.000 1.302 151 G CA -0.295 44.832 45.100 0.045 0.000 0.903 151 G HN 1.744 nan 8.290 nan 0.000 0.575 152 V N 0.711 120.734 119.914 0.180 0.000 2.357 152 V HA 0.464 4.584 4.120 -0.000 0.000 0.284 152 V C -0.004 176.276 176.094 0.310 0.000 1.018 152 V CA -0.498 61.932 62.300 0.217 0.000 0.841 152 V CB 1.324 33.242 31.823 0.158 0.000 0.991 152 V HN 0.826 nan 8.190 nan 0.000 0.437 153 Y N 6.240 126.661 120.300 0.201 0.000 2.569 153 Y HA 0.312 4.862 4.550 -0.000 0.000 0.332 153 Y C -0.786 175.261 175.900 0.246 0.000 1.120 153 Y CA -0.089 58.135 58.100 0.207 0.000 1.416 153 Y CB 0.137 38.596 38.460 -0.003 0.000 1.210 153 Y HN 0.633 nan 8.280 nan 0.000 0.528 154 Y N 5.842 125.915 120.300 -0.379 0.000 2.331 154 Y HA 0.394 4.944 4.550 -0.000 0.000 0.326 154 Y C -1.594 174.073 175.900 -0.388 0.000 1.020 154 Y CA -1.066 56.753 58.100 -0.468 0.000 1.136 154 Y CB 1.064 39.322 38.460 -0.336 0.000 1.157 154 Y HN 0.634 nan 8.280 nan 0.000 0.444 155 E N 8.532 128.307 120.200 -0.709 0.000 2.186 155 E HA 0.490 4.840 4.350 -0.000 0.000 0.255 155 E C -2.509 173.795 176.600 -0.492 0.000 0.881 155 E CA -2.881 53.206 56.400 -0.521 0.000 0.752 155 E CB 1.784 31.229 29.700 -0.425 0.000 1.176 155 E HN 0.386 nan 8.360 nan 0.000 0.421 156 P HA -0.183 nan 4.420 nan 0.000 0.216 156 P C 0.834 178.013 177.300 -0.201 0.000 1.150 156 P CA 1.509 64.476 63.100 -0.221 0.000 0.843 156 P CB 0.200 31.878 31.700 -0.037 0.000 0.787 157 S N -2.949 112.596 115.700 -0.259 0.000 2.607 157 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 157 S C 0.963 175.223 174.600 -0.567 0.000 0.969 157 S CA -0.294 57.716 58.200 -0.317 0.000 0.927 157 S CB -1.510 61.523 63.200 -0.278 0.000 0.772 157 S HN 0.066 nan 8.310 nan 0.000 0.533 158 c N 3.075 121.347 118.600 -0.546 0.000 2.689 158 c HA 0.622 5.192 4.570 -0.000 0.000 0.409 158 c C 1.269 175.259 174.090 -0.167 0.000 1.293 158 c CA 0.307 56.377 56.329 -0.431 0.000 2.136 158 c CB 0.324 42.520 42.510 -0.523 0.000 2.719 158 c HN 0.780 nan 8.230 nan 0.000 0.644 159 T N 1.229 115.780 114.554 -0.005 0.000 2.831 159 T HA 0.409 4.759 4.350 -0.000 0.000 0.287 159 T C -0.314 174.411 174.700 0.042 0.000 1.070 159 T CA -0.523 61.598 62.100 0.035 0.000 1.010 159 T CB 1.412 70.336 68.868 0.094 0.000 1.264 159 T HN 0.484 nan 8.240 nan 0.000 0.532 160 Q N 0.508 120.352 119.800 0.074 0.000 2.222 160 Q HA 0.366 4.706 4.340 -0.000 0.000 0.206 160 Q C -0.288 175.805 176.000 0.154 0.000 0.877 160 Q CA -0.086 55.779 55.803 0.103 0.000 0.958 160 Q CB 0.059 28.882 28.738 0.142 0.000 1.075 160 Q HN 0.431 nan 8.270 nan 0.000 0.483 161 N N 1.030 119.805 118.700 0.126 0.000 2.645 161 N HA 0.101 4.840 4.740 -0.000 0.000 0.233 161 N C -0.601 174.974 175.510 0.109 0.000 1.058 161 N CA -0.057 53.071 53.050 0.130 0.000 0.942 161 N CB 1.172 39.715 38.487 0.094 0.000 1.210 161 N HN 0.068 nan 8.380 nan 0.000 0.512 162 V N 0.695 120.701 119.914 0.152 0.000 2.732 162 V HA 0.397 4.517 4.120 -0.000 0.000 0.297 162 V C 0.823 176.952 176.094 0.059 0.000 1.060 162 V CA -0.288 62.075 62.300 0.104 0.000 1.038 162 V CB 1.271 33.195 31.823 0.167 0.000 1.003 162 V HN 0.763 nan 8.190 nan 0.000 0.481 163 N N 0.539 119.250 118.700 0.018 0.000 2.011 163 N HA 0.159 4.899 4.740 -0.000 0.000 0.228 163 N C -0.081 175.460 175.510 0.051 0.000 1.378 163 N CA -0.426 52.630 53.050 0.011 0.000 0.852 163 N CB 0.244 38.724 38.487 -0.011 0.000 1.111 163 N HN 0.844 nan 8.380 nan 0.000 0.497 164 H N 0.350 119.353 119.070 -0.112 0.000 2.547 164 H HA 0.584 5.140 4.556 -0.000 0.000 0.342 164 H C -0.503 174.756 175.328 -0.114 0.000 1.048 164 H CA -0.591 55.377 56.048 -0.132 0.000 1.204 164 H CB 1.639 31.231 29.762 -0.282 0.000 1.493 164 H HN 0.256 nan 8.280 nan 0.000 0.511 165 G N 4.035 112.603 108.800 -0.386 0.000 2.339 165 G HA2 0.514 4.474 3.960 -0.000 0.000 0.287 165 G HA3 0.514 4.474 3.960 -0.000 0.000 0.287 165 G C -0.492 174.092 174.900 -0.528 0.000 1.163 165 G CA 0.222 45.131 45.100 -0.318 0.000 0.872 165 G HN 0.690 nan 8.290 nan 0.000 0.464 166 V N 0.563 120.273 119.914 -0.340 0.000 3.076 166 V HA 0.864 4.984 4.120 -0.000 0.000 0.311 166 V C -1.150 174.867 176.094 -0.128 0.000 1.346 166 V CA -1.339 60.784 62.300 -0.296 0.000 1.056 166 V CB 1.665 33.318 31.823 -0.284 0.000 1.093 166 V HN 0.712 nan 8.190 nan 0.000 0.468 167 L N 0.475 121.653 121.223 -0.075 0.000 2.409 167 L HA 0.784 5.124 4.340 -0.000 0.000 0.272 167 L C -0.841 176.075 176.870 0.077 0.000 0.980 167 L CA -0.365 54.480 54.840 0.008 0.000 0.826 167 L CB 1.970 44.042 42.059 0.022 0.000 1.268 167 L HN 0.641 nan 8.230 nan 0.000 0.407 168 V N 5.862 125.832 119.914 0.093 0.000 2.408 168 V HA 0.199 4.318 4.120 -0.000 0.000 0.267 168 V C 0.801 177.048 176.094 0.255 0.000 1.047 168 V CA 0.103 62.511 62.300 0.179 0.000 0.937 168 V CB 1.241 33.120 31.823 0.095 0.000 0.999 168 V HN 0.673 nan 8.190 nan 0.000 0.472 169 V N 2.047 122.162 119.914 0.335 0.000 3.427 169 V HA 0.841 4.961 4.120 -0.000 0.000 0.305 169 V C 0.608 176.972 176.094 0.451 0.000 1.412 169 V CA 0.607 63.148 62.300 0.402 0.000 1.086 169 V CB -0.176 31.870 31.823 0.371 0.000 0.964 169 V HN 1.003 nan 8.190 nan 0.000 0.439 170 G N -0.007 109.035 108.800 0.403 0.000 2.315 170 G HA2 0.519 4.479 3.960 -0.000 0.000 0.294 170 G HA3 0.519 4.479 3.960 -0.000 0.000 0.294 170 G C -1.587 173.516 174.900 0.337 0.000 1.300 170 G CA -0.062 45.173 45.100 0.225 0.000 0.843 170 G HN 1.138 nan 8.290 nan 0.000 0.527 171 Y N -2.446 117.884 120.300 0.050 0.000 2.713 171 Y HA 0.894 5.443 4.550 -0.000 0.000 0.335 171 Y C 0.257 175.825 175.900 -0.554 0.000 1.222 171 Y CA -0.535 57.405 58.100 -0.266 0.000 1.061 171 Y CB 1.112 39.365 38.460 -0.344 0.000 1.314 171 Y HN 2.050 nan 8.280 nan 0.000 0.453 172 G N 0.061 108.343 108.800 -0.863 0.000 2.356 172 G HA2 0.389 4.349 3.960 -0.000 0.000 0.281 172 G HA3 0.389 4.349 3.960 -0.000 0.000 0.281 172 G C -2.429 172.017 174.900 -0.756 0.000 1.246 172 G CA -0.435 44.244 45.100 -0.702 0.000 0.889 172 G HN 0.809 nan 8.290 nan 0.000 0.486 173 D N -0.373 119.905 120.400 -0.203 0.000 2.863 173 D HA 0.555 5.195 4.640 -0.000 0.000 0.245 173 D C -1.552 174.903 176.300 0.259 0.000 1.211 173 D CA -0.346 53.675 54.000 0.035 0.000 0.888 173 D CB 2.092 42.876 40.800 -0.028 0.000 1.483 173 D HN 0.528 nan 8.370 nan 0.000 0.533 174 L N 4.212 125.608 121.223 0.289 0.000 2.372 174 L HA 0.452 4.792 4.340 -0.000 0.000 0.273 174 L C -0.490 176.425 176.870 0.074 0.000 0.989 174 L CA -0.277 54.657 54.840 0.156 0.000 0.841 174 L CB 0.737 42.834 42.059 0.064 0.000 1.225 174 L HN 0.397 nan 8.230 nan 0.000 0.414 175 N N 4.273 122.997 118.700 0.040 0.000 2.740 175 N HA -0.204 4.535 4.740 -0.000 0.000 0.248 175 N C 0.962 176.478 175.510 0.010 0.000 1.062 175 N CA 1.380 54.439 53.050 0.016 0.000 0.704 175 N CB -1.230 37.262 38.487 0.008 0.000 0.968 175 N HN 1.308 nan 8.380 nan 0.000 0.547 176 G N -1.727 107.080 108.800 0.011 0.000 2.179 176 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 176 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 176 G C -0.154 174.740 174.900 -0.011 0.000 0.977 176 G CA 0.685 45.780 45.100 -0.007 0.000 0.641 176 G HN 0.341 nan 8.290 nan 0.000 0.533 177 K N 1.268 121.680 120.400 0.020 0.000 2.394 177 K HA 0.414 4.734 4.320 -0.000 0.000 0.260 177 K C 0.247 176.887 176.600 0.067 0.000 0.967 177 K CA -0.483 55.816 56.287 0.020 0.000 0.855 177 K CB 1.501 34.022 32.500 0.036 0.000 1.101 177 K HN 0.513 nan 8.250 nan 0.000 0.433 178 E N 2.372 122.556 120.200 -0.027 0.000 2.373 178 E HA 0.145 4.495 4.350 -0.000 0.000 0.267 178 E C -0.520 176.031 176.600 -0.081 0.000 1.032 178 E CA -0.086 56.234 56.400 -0.132 0.000 0.889 178 E CB 0.556 30.121 29.700 -0.226 0.000 0.984 178 E HN 0.426 nan 8.360 nan 0.000 0.425 179 Y N -0.746 119.454 120.300 -0.166 0.000 2.625 179 Y HA 0.555 5.105 4.550 -0.000 0.000 0.338 179 Y C -1.692 174.116 175.900 -0.153 0.000 1.123 179 Y CA -1.669 56.369 58.100 -0.102 0.000 1.046 179 Y CB 0.768 39.250 38.460 0.037 0.000 1.299 179 Y HN 0.437 nan 8.280 nan 0.000 0.464 180 W N 2.871 124.370 121.300 0.332 0.000 2.478 180 W HA 0.593 5.253 4.660 -0.000 0.000 0.318 180 W C -1.082 175.697 176.519 0.433 0.000 1.062 180 W CA -0.898 56.620 57.345 0.289 0.000 1.210 180 W CB 1.979 31.568 29.460 0.216 0.000 1.325 180 W HN 0.520 nan 8.180 nan 0.000 0.496 181 L N 5.404 127.021 121.223 0.656 0.000 2.261 181 L HA 0.497 4.836 4.340 -0.000 0.000 0.289 181 L C -0.688 176.437 176.870 0.425 0.000 1.059 181 L CA -0.342 54.799 54.840 0.501 0.000 0.816 181 L CB 0.260 42.562 42.059 0.405 0.000 1.191 181 L HN 0.175 nan 8.230 nan 0.000 0.431 182 V N 5.681 125.816 119.914 0.368 0.000 2.417 182 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 182 V C 0.109 176.349 176.094 0.243 0.000 1.024 182 V CA -0.867 61.596 62.300 0.272 0.000 0.861 182 V CB 1.482 33.414 31.823 0.181 0.000 0.985 182 V HN 0.672 nan 8.190 nan 0.000 0.436 183 K N 4.142 124.612 120.400 0.117 0.000 2.262 183 K HA 0.309 4.629 4.320 -0.000 0.000 0.282 183 K C -0.285 176.150 176.600 -0.274 0.000 1.066 183 K CA -0.352 55.790 56.287 -0.241 0.000 0.901 183 K CB 0.645 33.063 32.500 -0.136 0.000 1.089 183 K HN 0.714 nan 8.250 nan 0.000 0.476 184 N N 0.776 119.256 118.700 -0.367 0.000 2.491 184 N HA 0.198 4.938 4.740 -0.000 0.000 0.279 184 N C -0.669 174.568 175.510 -0.454 0.000 1.236 184 N CA -0.469 52.310 53.050 -0.450 0.000 0.982 184 N CB 1.332 39.425 38.487 -0.655 0.000 1.194 184 N HN 0.502 nan 8.380 nan 0.000 0.582 185 S N -0.452 114.945 115.700 -0.505 0.000 2.668 185 S HA 0.286 4.756 4.470 -0.000 0.000 0.244 185 S C -0.694 173.798 174.600 -0.180 0.000 1.140 185 S CA -0.674 57.249 58.200 -0.461 0.000 1.134 185 S CB -0.560 62.255 63.200 -0.641 0.000 0.954 185 S HN 0.526 nan 8.310 nan 0.000 0.490 186 W N 2.202 123.344 121.300 -0.264 0.000 2.862 186 W HA 0.625 5.284 4.660 -0.000 0.000 0.426 186 W C 1.113 177.744 176.519 0.185 0.000 0.950 186 W CA -0.565 56.710 57.345 -0.116 0.000 2.150 186 W CB -0.312 29.037 29.460 -0.186 0.000 1.161 186 W HN 0.772 nan 8.180 nan 0.000 0.696 187 G N 0.393 109.369 108.800 0.292 0.000 2.828 187 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.463 187 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.463 187 G C 0.704 175.687 174.900 0.138 0.000 1.394 187 G CA -0.217 45.035 45.100 0.254 0.000 0.862 187 G HN 0.410 nan 8.290 nan 0.000 0.540 188 H N 0.449 119.598 119.070 0.133 0.000 2.524 188 H HA -0.031 4.525 4.556 -0.000 0.000 0.282 188 H C 2.448 177.856 175.328 0.134 0.000 1.016 188 H CA 1.046 57.166 56.048 0.120 0.000 1.270 188 H CB 0.188 29.996 29.762 0.076 0.000 1.394 188 H HN 0.499 nan 8.280 nan 0.000 0.568 189 N N 0.852 119.703 118.700 0.252 0.000 2.396 189 N HA -0.125 4.615 4.740 -0.000 0.000 0.180 189 N C 0.405 176.048 175.510 0.223 0.000 1.028 189 N CA -0.030 53.135 53.050 0.191 0.000 0.893 189 N CB -0.020 38.559 38.487 0.153 0.000 0.967 189 N HN 0.072 nan 8.380 nan 0.000 0.440 190 F N 1.499 121.553 119.950 0.174 0.000 2.443 190 F HA 0.380 4.907 4.527 -0.000 0.000 0.353 190 F C 1.335 177.217 175.800 0.135 0.000 1.101 190 F CA 0.520 58.636 58.000 0.193 0.000 1.226 190 F CB 0.597 39.771 39.000 0.289 0.000 1.140 190 F HN 0.241 nan 8.300 nan 0.000 0.557 191 G N 5.168 113.399 108.800 -0.949 0.000 2.652 191 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.318 191 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.318 191 G C -0.187 174.576 174.900 -0.228 0.000 1.295 191 G CA 0.458 45.151 45.100 -0.679 0.000 0.999 191 G HN 0.756 nan 8.290 nan 0.000 0.548 192 E N 2.429 122.611 120.200 -0.029 0.000 1.932 192 E HA 0.311 4.661 4.350 -0.000 0.000 0.259 192 E C 0.196 176.900 176.600 0.173 0.000 1.099 192 E CA -0.085 56.348 56.400 0.056 0.000 0.970 192 E CB 0.412 30.168 29.700 0.092 0.000 1.143 192 E HN 0.478 nan 8.360 nan 0.000 0.441 193 E N 1.079 121.367 120.200 0.146 0.000 2.440 193 E HA -0.264 4.086 4.350 -0.000 0.000 0.246 193 E C 0.825 177.551 176.600 0.209 0.000 1.165 193 E CA 1.053 57.593 56.400 0.234 0.000 0.726 193 E CB -1.704 28.161 29.700 0.275 0.000 1.271 193 E HN 0.984 nan 8.360 nan 0.000 0.397 194 G N -1.667 107.225 108.800 0.154 0.000 2.176 194 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.232 194 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.232 194 G C -0.077 174.810 174.900 -0.022 0.000 0.986 194 G CA 0.275 45.416 45.100 0.068 0.000 0.643 194 G HN 0.248 nan 8.290 nan 0.000 0.522 195 Y N -0.510 119.878 120.300 0.147 0.000 2.528 195 Y HA 0.801 5.351 4.550 -0.000 0.000 0.335 195 Y C 0.394 176.346 175.900 0.087 0.000 1.093 195 Y CA -0.927 57.248 58.100 0.126 0.000 1.134 195 Y CB 1.840 40.348 38.460 0.080 0.000 1.253 195 Y HN 0.260 nan 8.280 nan 0.000 0.478 196 I N 1.781 122.458 120.570 0.178 0.000 2.607 196 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 196 I C -1.279 174.787 176.117 -0.085 0.000 1.129 196 I CA -0.796 60.370 61.300 -0.223 0.000 1.042 196 I CB 1.221 38.872 38.000 -0.580 0.000 1.242 196 I HN 0.590 nan 8.210 nan 0.000 0.421 197 R N 7.970 128.400 120.500 -0.117 0.000 2.202 197 R HA 0.538 4.878 4.340 -0.000 0.000 0.334 197 R C -0.970 175.407 176.300 0.128 0.000 1.036 197 R CA -0.332 55.796 56.100 0.047 0.000 0.878 197 R CB 1.114 31.305 30.300 -0.180 0.000 1.067 197 R HN 0.582 nan 8.270 nan 0.000 0.457 198 M N 1.824 121.618 119.600 0.324 0.000 2.404 198 M HA 0.349 4.829 4.480 -0.000 0.000 0.338 198 M C 0.161 176.735 176.300 0.458 0.000 1.150 198 M CA -0.811 54.746 55.300 0.428 0.000 1.016 198 M CB 2.130 35.013 32.600 0.472 0.000 1.672 198 M HN 0.615 nan 8.290 nan 0.000 0.448 199 A N 3.012 126.058 122.820 0.377 0.000 2.567 199 A HA 0.146 4.466 4.320 -0.000 0.000 0.240 199 A C -0.052 177.695 177.584 0.271 0.000 1.053 199 A CA 0.506 52.676 52.037 0.223 0.000 0.755 199 A CB 0.016 19.038 19.000 0.037 0.000 0.978 199 A HN 0.902 nan 8.150 nan 0.000 0.507 200 R N 2.476 122.997 120.500 0.035 0.000 2.637 200 R HA 0.393 4.733 4.340 -0.000 0.000 0.291 200 R C -0.282 175.966 176.300 -0.087 0.000 0.963 200 R CA -0.530 55.471 56.100 -0.165 0.000 0.901 200 R CB 0.544 30.298 30.300 -0.910 0.000 1.160 200 R HN 0.825 nan 8.270 nan 0.000 0.457 201 N N 2.215 120.928 118.700 0.021 0.000 2.747 201 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 201 N C -1.275 174.255 175.510 0.033 0.000 1.107 201 N CA 0.892 53.949 53.050 0.011 0.000 0.707 201 N CB -0.404 38.034 38.487 -0.080 0.000 1.054 201 N HN 0.606 nan 8.380 nan 0.000 0.555 202 K N 0.192 120.654 120.400 0.104 0.000 3.122 202 K HA 0.373 4.693 4.320 -0.000 0.000 0.193 202 K C 0.826 177.542 176.600 0.192 0.000 1.141 202 K CA 0.209 56.566 56.287 0.116 0.000 0.975 202 K CB 0.046 32.613 32.500 0.112 0.000 1.173 202 K HN 0.373 nan 8.250 nan 0.000 0.546 203 G N 2.733 111.617 108.800 0.140 0.000 2.314 203 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.292 203 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.292 203 G C 0.223 175.212 174.900 0.147 0.000 1.059 203 G CA 0.506 45.686 45.100 0.132 0.000 0.982 203 G HN 0.606 nan 8.290 nan 0.000 0.505 204 N N -0.596 118.194 118.700 0.151 0.000 2.714 204 N HA -0.238 4.502 4.740 -0.000 0.000 0.253 204 N C 0.242 175.847 175.510 0.158 0.000 1.024 204 N CA 1.421 54.541 53.050 0.115 0.000 0.726 204 N CB -1.707 36.778 38.487 -0.005 0.000 0.908 204 N HN 0.977 nan 8.380 nan 0.000 0.542 205 H N 0.581 119.739 119.070 0.146 0.000 3.070 205 H HA 0.054 4.610 4.556 -0.000 0.000 0.313 205 H C 0.973 176.375 175.328 0.124 0.000 0.997 205 H CA 1.566 57.697 56.048 0.138 0.000 1.438 205 H CB 0.259 30.147 29.762 0.210 0.000 1.455 205 H HN 0.624 nan 8.280 nan 0.000 0.575 206 c N 3.124 121.528 118.600 -0.327 0.000 4.265 206 c HA -0.210 4.360 4.570 -0.000 0.000 0.287 206 c C 1.651 175.719 174.090 -0.036 0.000 1.451 206 c CA 1.046 57.264 56.329 -0.183 0.000 1.966 206 c CB -2.418 40.025 42.510 -0.112 0.000 1.302 206 c HN 1.259 nan 8.230 nan 0.000 0.794 207 G N -0.435 108.352 108.800 -0.022 0.000 2.179 207 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 207 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 207 G C 0.609 175.457 174.900 -0.087 0.000 1.010 207 G CA 0.603 45.676 45.100 -0.045 0.000 0.736 207 G HN 1.037 nan 8.290 nan 0.000 0.513 208 I N -0.040 120.495 120.570 -0.058 0.000 2.248 208 I HA -0.006 4.164 4.170 -0.000 0.000 0.248 208 I C 2.442 178.400 176.117 -0.266 0.000 1.107 208 I CA 2.476 63.698 61.300 -0.130 0.000 1.373 208 I CB 0.025 37.961 38.000 -0.107 0.000 1.055 208 I HN 0.436 nan 8.210 nan 0.000 0.418 209 A N -1.227 121.421 122.820 -0.285 0.000 2.423 209 A HA 0.181 4.501 4.320 -0.000 0.000 0.246 209 A C 2.035 179.331 177.584 -0.479 0.000 1.278 209 A CA 0.394 52.224 52.037 -0.345 0.000 0.903 209 A CB -0.276 18.567 19.000 -0.262 0.000 0.997 209 A HN 0.383 nan 8.150 nan 0.000 0.510 210 S N -0.318 115.040 115.700 -0.570 0.000 2.348 210 S HA 0.018 4.488 4.470 -0.000 0.000 0.221 210 S C 0.125 174.121 174.600 -1.006 0.000 1.033 210 S CA 1.150 58.690 58.200 -1.099 0.000 1.010 210 S CB -0.262 62.514 63.200 -0.707 0.000 0.891 210 S HN 0.583 nan 8.310 nan 0.000 0.442 211 F N 1.530 121.424 119.950 -0.093 0.000 2.584 211 F HA 0.407 4.934 4.527 -0.000 0.000 0.328 211 F C -2.923 172.874 175.800 -0.005 0.000 1.407 211 F CA -2.102 55.900 58.000 0.004 0.000 1.145 211 F CB 1.255 40.286 39.000 0.052 0.000 1.440 211 F HN -0.017 nan 8.300 nan 0.000 0.580 212 P HA 0.481 nan 4.420 nan 0.000 0.286 212 P C -0.624 176.775 177.300 0.165 0.000 1.261 212 P CA -0.471 62.680 63.100 0.085 0.000 0.821 212 P CB 1.918 33.616 31.700 -0.003 0.000 1.013 213 S N 0.829 116.659 115.700 0.217 0.000 2.547 213 S HA 0.786 5.255 4.470 -0.000 0.000 0.270 213 S C -1.631 173.163 174.600 0.323 0.000 1.150 213 S CA -0.800 57.554 58.200 0.256 0.000 0.850 213 S CB 1.016 64.414 63.200 0.330 0.000 1.118 213 S HN 0.536 nan 8.310 nan 0.000 0.461 214 Y N -1.193 119.171 120.300 0.107 0.000 2.544 214 Y HA 0.908 5.458 4.550 -0.000 0.000 0.342 214 Y C -3.416 172.286 175.900 -0.330 0.000 1.062 214 Y CA -2.399 55.645 58.100 -0.093 0.000 1.023 214 Y CB 1.452 39.871 38.460 -0.068 0.000 1.308 214 Y HN 0.597 nan 8.280 nan 0.000 0.457 215 P HA 0.479 nan 4.420 nan 0.000 0.283 215 P C -1.321 175.876 177.300 -0.172 0.000 1.278 215 P CA -0.343 62.394 63.100 -0.606 0.000 0.834 215 P CB 2.577 33.696 31.700 -0.969 0.000 1.150 216 E N -0.332 119.788 120.200 -0.133 0.000 2.408 216 E HA 0.541 4.891 4.350 -0.000 0.000 0.275 216 E C -0.529 176.041 176.600 -0.049 0.000 0.935 216 E CA -0.743 55.633 56.400 -0.040 0.000 0.775 216 E CB 2.058 31.762 29.700 0.008 0.000 1.277 216 E HN 0.347 nan 8.360 nan 0.000 0.455 217 I N 0.000 120.552 120.570 -0.029 0.000 2.984 217 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 217 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 217 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494