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 2g6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcKYGN KGcNGGFMTT AFQYIIDKGI DSDASYPYKA MDQKcQYDSK DATA SEQUENCE YRAXATCRKY TELPYGREDV LKEAVAKGPV SVGVDARHPS FFLYRSGVYY DATA SEQUENCE EScTQNVNHG VLVVGYGKEY WLVKNSWGHN FGEKGYIRMA RNKGXXXNHc DATA SEQUENCE GIASFPSYPE I 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 0.062 0.000 1.165 1 L CA 0.000 54.878 54.840 0.063 0.000 0.813 1 L CB 0.000 42.100 42.059 0.069 0.000 0.961 2 P HA 0.180 nan 4.420 nan 0.000 0.271 2 P C -0.284 177.072 177.300 0.094 0.000 1.218 2 P CA -0.271 62.848 63.100 0.031 0.000 0.780 2 P CB 1.148 32.822 31.700 -0.044 0.000 0.901 3 D N -0.312 120.109 120.400 0.035 0.000 2.263 3 D HA -0.068 4.573 4.640 0.001 0.000 0.208 3 D C 0.930 177.279 176.300 0.082 0.000 0.971 3 D CA 1.253 55.279 54.000 0.044 0.000 0.867 3 D CB 0.090 40.881 40.800 -0.015 0.000 0.929 3 D HN 0.542 nan 8.370 nan 0.000 0.492 4 S N -1.047 114.627 115.700 -0.044 0.000 2.570 4 S HA 0.607 5.077 4.470 0.001 0.000 0.270 4 S C -1.088 173.210 174.600 -0.504 0.000 1.149 4 S CA -0.824 57.218 58.200 -0.264 0.000 0.837 4 S CB 2.491 65.583 63.200 -0.180 0.000 1.124 4 S HN -0.167 nan 8.310 nan 0.000 0.465 5 V N 1.600 121.046 119.914 -0.780 0.000 2.932 5 V HA 0.687 4.808 4.120 0.001 0.000 0.307 5 V C -1.739 174.087 176.094 -0.447 0.000 1.147 5 V CA -0.529 61.360 62.300 -0.684 0.000 0.951 5 V CB 2.172 33.475 31.823 -0.866 0.000 1.031 5 V HN 1.047 nan 8.190 nan 0.000 0.426 6 D N 2.037 122.212 120.400 -0.375 0.000 2.319 6 D HA 0.228 4.868 4.640 0.001 0.000 0.237 6 D C 0.020 176.230 176.300 -0.150 0.000 1.353 6 D CA -0.406 53.498 54.000 -0.161 0.000 0.992 6 D CB 0.940 41.677 40.800 -0.105 0.000 1.368 6 D HN 0.511 nan 8.370 nan 0.000 0.564 7 W N 2.374 123.670 121.300 -0.006 0.000 2.538 7 W HA -0.001 4.659 4.660 0.001 0.000 0.254 7 W C 2.167 178.696 176.519 0.017 0.000 1.249 7 W CA 0.127 57.477 57.345 0.009 0.000 1.253 7 W CB 0.161 29.640 29.460 0.032 0.000 1.130 7 W HN 0.280 nan 8.180 nan 0.000 0.618 8 R N 0.036 120.644 120.500 0.181 0.000 2.075 8 R HA -0.113 4.228 4.340 0.001 0.000 0.232 8 R C 2.508 178.843 176.300 0.058 0.000 1.126 8 R CA 1.719 57.886 56.100 0.111 0.000 0.963 8 R CB -0.933 29.378 30.300 0.019 0.000 0.858 8 R HN 0.307 nan 8.270 nan 0.000 0.435 9 E N 1.859 122.061 120.200 0.002 0.000 2.160 9 E HA -0.181 4.169 4.350 0.001 0.000 0.195 9 E C 1.603 178.200 176.600 -0.006 0.000 0.991 9 E CA 1.335 57.718 56.400 -0.029 0.000 0.810 9 E CB -0.390 29.260 29.700 -0.082 0.000 0.742 9 E HN 0.115 nan 8.360 nan 0.000 0.466 10 K N -0.774 119.639 120.400 0.022 0.000 2.522 10 K HA 0.180 4.500 4.320 0.001 0.000 0.194 10 K C 1.236 177.915 176.600 0.132 0.000 1.026 10 K CA 0.416 56.746 56.287 0.072 0.000 1.119 10 K CB -0.178 32.393 32.500 0.118 0.000 0.856 10 K HN 0.575 nan 8.250 nan 0.000 0.513 11 G N 0.973 109.840 108.800 0.112 0.000 2.305 11 G HA2 -0.292 3.669 3.960 0.001 0.000 0.287 11 G HA3 -0.292 3.669 3.960 0.001 0.000 0.287 11 G C 0.600 175.579 174.900 0.132 0.000 1.036 11 G CA 0.434 45.597 45.100 0.105 0.000 0.887 11 G HN 0.405 nan 8.290 nan 0.000 0.505 12 C N -0.320 119.091 119.300 0.184 0.000 3.000 12 C HA 0.532 4.992 4.460 0.001 0.000 0.286 12 C C 0.854 175.919 174.990 0.125 0.000 1.343 12 C CA -0.136 58.978 59.018 0.159 0.000 1.742 12 C CB -0.311 27.561 27.740 0.221 0.000 2.200 12 C HN 0.448 nan 8.230 nan 0.000 0.621 13 V N 1.775 121.775 119.914 0.143 0.000 2.525 13 V HA 0.378 4.498 4.120 0.001 0.000 0.299 13 V C 0.580 176.751 176.094 0.129 0.000 1.034 13 V CA -0.314 62.073 62.300 0.145 0.000 0.863 13 V CB 1.723 33.675 31.823 0.214 0.000 0.999 13 V HN 0.466 nan 8.190 nan 0.000 0.423 14 T N 1.405 116.021 114.554 0.104 0.000 2.667 14 T HA 0.290 4.641 4.350 0.001 0.000 0.305 14 T C 0.237 175.000 174.700 0.105 0.000 1.022 14 T CA -0.540 61.615 62.100 0.092 0.000 0.995 14 T CB 0.495 69.407 68.868 0.075 0.000 1.026 14 T HN 0.768 nan 8.240 nan 0.000 0.527 15 E N 0.306 120.559 120.200 0.088 0.000 2.404 15 E HA 0.173 4.524 4.350 0.001 0.000 0.261 15 E C -0.261 176.372 176.600 0.056 0.000 1.074 15 E CA -0.674 55.780 56.400 0.090 0.000 0.917 15 E CB 0.190 29.934 29.700 0.072 0.000 0.965 15 E HN 0.430 nan 8.360 nan 0.000 0.433 16 V N 2.981 122.928 119.914 0.055 0.000 2.673 16 V HA -0.020 4.101 4.120 0.001 0.000 0.303 16 V C 0.788 176.847 176.094 -0.059 0.000 1.046 16 V CA 0.248 62.527 62.300 -0.035 0.000 1.126 16 V CB 0.164 31.981 31.823 -0.010 0.000 0.934 16 V HN 0.531 nan 8.190 nan 0.000 0.487 17 K N 3.316 123.605 120.400 -0.185 0.000 2.211 17 K HA 0.460 4.780 4.320 0.001 0.000 0.237 17 K C -0.962 175.481 176.600 -0.261 0.000 1.002 17 K CA -0.803 55.324 56.287 -0.267 0.000 0.885 17 K CB 1.646 33.830 32.500 -0.527 0.000 1.136 17 K HN 0.557 nan 8.250 nan 0.000 0.448 18 Y N 2.383 122.487 120.300 -0.328 0.000 2.376 18 Y HA 0.084 4.634 4.550 0.001 0.000 0.326 18 Y C 1.196 177.010 175.900 -0.143 0.000 0.970 18 Y CA -0.735 57.257 58.100 -0.179 0.000 1.248 18 Y CB 0.986 39.432 38.460 -0.023 0.000 1.117 18 Y HN 0.593 nan 8.280 nan 0.000 0.476 19 Q N 4.156 123.675 119.800 -0.468 0.000 2.369 19 Q HA 0.224 4.564 4.340 0.001 0.000 0.206 19 Q C 1.239 177.162 176.000 -0.129 0.000 0.963 19 Q CA 0.725 56.442 55.803 -0.144 0.000 0.894 19 Q CB 0.111 28.854 28.738 0.008 0.000 0.965 19 Q HN 0.916 nan 8.270 nan 0.000 0.475 20 G N 1.269 109.546 108.800 -0.872 0.000 2.574 20 G HA2 -0.396 3.565 3.960 0.001 0.000 0.286 20 G HA3 -0.396 3.565 3.960 0.001 0.000 0.286 20 G C 0.594 175.296 174.900 -0.329 0.000 1.212 20 G CA 0.399 45.082 45.100 -0.694 0.000 0.979 20 G HN 0.370 nan 8.290 nan 0.000 0.557 21 S N -0.748 114.844 115.700 -0.180 0.000 2.522 21 S HA 0.148 4.619 4.470 0.001 0.000 0.227 21 S C 1.152 175.701 174.600 -0.086 0.000 0.986 21 S CA 0.858 58.983 58.200 -0.125 0.000 0.929 21 S CB -0.236 62.908 63.200 -0.093 0.000 0.769 21 S HN 1.077 nan 8.310 nan 0.000 0.529 22 c N 2.953 121.525 118.600 -0.047 0.000 2.325 22 c HA 0.660 5.231 4.570 0.001 0.000 0.347 22 c C 1.436 175.566 174.090 0.067 0.000 1.263 22 c CA -1.001 55.338 56.329 0.017 0.000 1.806 22 c CB -0.537 41.993 42.510 0.034 0.000 2.405 22 c HN 0.467 nan 8.230 nan 0.000 0.537 23 G N 4.834 113.668 108.800 0.057 0.000 3.455 23 G HA2 0.418 4.378 3.960 0.001 0.000 0.250 23 G HA3 0.418 4.378 3.960 0.001 0.000 0.250 23 G C 0.710 175.706 174.900 0.160 0.000 1.071 23 G CA 0.357 45.510 45.100 0.090 0.000 1.812 23 G HN 1.270 nan 8.290 nan 0.000 0.643 24 A N 0.170 123.054 122.820 0.106 0.000 3.105 24 A HA 0.287 4.608 4.320 0.001 0.000 0.272 24 A C 2.024 179.484 177.584 -0.207 0.000 1.466 24 A CA 0.232 52.161 52.037 -0.180 0.000 1.101 24 A CB -1.131 17.672 19.000 -0.327 0.000 1.065 24 A HN 0.882 nan 8.150 nan 0.000 0.643 25 C N -1.224 118.140 119.300 0.105 0.000 2.422 25 C HA -0.128 4.332 4.460 0.001 0.000 0.279 25 C C 2.394 177.405 174.990 0.035 0.000 1.305 25 C CA 0.771 59.903 59.018 0.190 0.000 1.757 25 C CB -1.716 26.254 27.740 0.383 0.000 1.962 25 C HN 0.892 nan 8.230 nan 0.000 0.499 26 W N 2.494 123.773 121.300 -0.035 0.000 2.363 26 W HA 0.039 4.699 4.660 0.000 0.000 0.296 26 W C 2.205 178.612 176.519 -0.186 0.000 1.212 26 W CA 1.289 58.556 57.345 -0.130 0.000 1.260 26 W CB -1.523 27.829 29.460 -0.180 0.000 1.131 26 W HN 0.459 nan 8.180 nan 0.000 0.530 27 A N 1.023 123.128 122.820 -1.192 0.000 1.898 27 A HA -0.101 4.219 4.320 0.001 0.000 0.216 27 A C 1.891 179.030 177.584 -0.741 0.000 1.181 27 A CA 1.605 52.888 52.037 -1.257 0.000 0.620 27 A CB -1.375 16.643 19.000 -1.637 0.000 0.819 27 A HN 0.199 nan 8.150 nan 0.000 0.442 28 F N 0.027 119.701 119.950 -0.460 0.000 2.186 28 F HA -0.092 4.436 4.527 0.001 0.000 0.299 28 F C 2.960 178.630 175.800 -0.217 0.000 1.090 28 F CA 1.390 59.200 58.000 -0.317 0.000 1.307 28 F CB -0.565 38.256 39.000 -0.298 0.000 1.019 28 F HN 0.261 nan 8.300 nan 0.000 0.489 29 S N -0.129 115.552 115.700 -0.031 0.000 2.368 29 S HA -0.175 4.295 4.470 0.001 0.000 0.225 29 S C 2.298 176.881 174.600 -0.029 0.000 1.030 29 S CA 1.170 59.348 58.200 -0.037 0.000 0.999 29 S CB -0.522 62.645 63.200 -0.055 0.000 0.844 29 S HN 0.289 nan 8.310 nan 0.000 0.459 30 A N 1.380 124.126 122.820 -0.124 0.000 1.855 30 A HA -0.015 4.305 4.320 0.001 0.000 0.215 30 A C 2.461 180.068 177.584 0.038 0.000 1.191 30 A CA 2.001 53.936 52.037 -0.170 0.000 0.613 30 A CB -1.345 17.411 19.000 -0.407 0.000 0.829 30 A HN 0.935 nan 8.150 nan 0.000 0.442 31 V N -1.446 118.432 119.914 -0.059 0.000 2.407 31 V HA -0.078 4.043 4.120 0.001 0.000 0.248 31 V C 2.403 178.524 176.094 0.044 0.000 1.055 31 V CA 2.011 64.305 62.300 -0.010 0.000 1.049 31 V CB -1.958 29.807 31.823 -0.096 0.000 0.662 31 V HN 0.438 nan 8.190 nan 0.000 0.455 32 G N 0.286 109.112 108.800 0.043 0.000 2.446 32 G HA2 -0.209 3.752 3.960 0.001 0.000 0.217 32 G HA3 -0.209 3.752 3.960 0.001 0.000 0.217 32 G C 1.751 176.683 174.900 0.053 0.000 1.168 32 G CA 1.545 46.675 45.100 0.050 0.000 0.771 32 G HN 0.906 nan 8.290 nan 0.000 0.551 33 A N 0.219 123.098 122.820 0.099 0.000 1.902 33 A HA 0.118 4.438 4.320 0.001 0.000 0.217 33 A C 2.404 180.017 177.584 0.048 0.000 1.181 33 A CA 1.295 53.388 52.037 0.094 0.000 0.623 33 A CB -0.401 18.742 19.000 0.239 0.000 0.818 33 A HN 0.364 nan 8.150 nan 0.000 0.443 34 L N -0.632 120.655 121.223 0.106 0.000 2.072 34 L HA -0.171 4.170 4.340 0.001 0.000 0.205 34 L C 2.572 179.456 176.870 0.022 0.000 1.079 34 L CA 1.641 56.516 54.840 0.058 0.000 0.752 34 L CB -0.493 41.631 42.059 0.108 0.000 0.906 34 L HN 0.538 nan 8.230 nan 0.000 0.436 35 E N -0.017 120.202 120.200 0.031 0.000 2.097 35 E HA -0.274 4.077 4.350 0.001 0.000 0.196 35 E C 2.139 178.738 176.600 -0.003 0.000 1.000 35 E CA 1.342 57.757 56.400 0.024 0.000 0.804 35 E CB -0.206 29.515 29.700 0.036 0.000 0.740 35 E HN 0.563 nan 8.360 nan 0.000 0.454 36 A N 1.172 123.969 122.820 -0.040 0.000 1.933 36 A HA -0.209 4.112 4.320 0.001 0.000 0.218 36 A C 2.103 179.610 177.584 -0.128 0.000 1.175 36 A CA 1.190 53.162 52.037 -0.108 0.000 0.628 36 A CB -0.208 18.653 19.000 -0.232 0.000 0.814 36 A HN 0.103 nan 8.150 nan 0.000 0.444 37 Q N -0.642 119.095 119.800 -0.105 0.000 2.187 37 Q HA 0.040 4.381 4.340 0.001 0.000 0.199 37 Q C 2.091 178.069 176.000 -0.037 0.000 0.957 37 Q CA 0.645 56.396 55.803 -0.087 0.000 0.857 37 Q CB -0.391 28.304 28.738 -0.071 0.000 0.929 37 Q HN 0.709 nan 8.270 nan 0.000 0.453 38 L N 0.654 121.869 121.223 -0.014 0.000 2.093 38 L HA -0.146 4.194 4.340 0.001 0.000 0.208 38 L C 2.414 179.292 176.870 0.013 0.000 1.085 38 L CA 1.153 55.998 54.840 0.008 0.000 0.755 38 L CB -0.096 41.977 42.059 0.023 0.000 0.904 38 L HN 0.114 nan 8.230 nan 0.000 0.435 39 K N 0.217 120.624 120.400 0.012 0.000 2.025 39 K HA -0.165 4.156 4.320 0.001 0.000 0.207 39 K C 1.988 178.606 176.600 0.030 0.000 1.049 39 K CA 1.173 57.477 56.287 0.028 0.000 0.933 39 K CB -0.413 32.111 32.500 0.039 0.000 0.714 39 K HN 0.184 nan 8.250 nan 0.000 0.438 40 L N 1.235 122.465 121.223 0.011 0.000 2.450 40 L HA -0.127 4.214 4.340 0.001 0.000 0.224 40 L C 2.123 179.006 176.870 0.022 0.000 1.149 40 L CA 2.025 56.878 54.840 0.021 0.000 0.816 40 L CB -0.515 41.528 42.059 -0.027 0.000 0.932 40 L HN 0.232 nan 8.230 nan 0.000 0.449 41 K N -1.972 118.436 120.400 0.015 0.000 2.438 41 K HA 0.331 4.651 4.320 0.001 0.000 0.206 41 K C 1.266 177.879 176.600 0.021 0.000 1.081 41 K CA 0.743 57.040 56.287 0.016 0.000 1.053 41 K CB -0.230 32.275 32.500 0.009 0.000 0.908 41 K HN 0.384 nan 8.250 nan 0.000 0.556 42 T N -6.013 108.556 114.554 0.025 0.000 3.252 42 T HA 0.316 4.667 4.350 0.001 0.000 0.295 42 T C 1.716 176.434 174.700 0.031 0.000 0.897 42 T CA 1.216 63.332 62.100 0.027 0.000 0.905 42 T CB 0.057 68.941 68.868 0.028 0.000 1.202 42 T HN 1.347 nan 8.240 nan 0.000 0.592 43 G N 1.253 110.074 108.800 0.035 0.000 2.205 43 G HA2 -0.042 3.919 3.960 0.001 0.000 0.269 43 G HA3 -0.042 3.919 3.960 0.001 0.000 0.269 43 G C 0.252 175.176 174.900 0.039 0.000 0.977 43 G CA 0.835 45.958 45.100 0.039 0.000 0.652 43 G HN 1.285 nan 8.290 nan 0.000 0.539 44 K N -0.477 119.945 120.400 0.038 0.000 2.235 44 K HA 0.844 5.164 4.320 0.001 0.000 0.266 44 K C -0.455 176.170 176.600 0.043 0.000 0.980 44 K CA -0.439 55.872 56.287 0.040 0.000 0.849 44 K CB 1.786 34.310 32.500 0.039 0.000 1.098 44 K HN 1.111 nan 8.250 nan 0.000 0.445 45 L N 3.092 124.343 121.223 0.047 0.000 2.280 45 L HA 0.711 5.052 4.340 0.001 0.000 0.287 45 L C -0.357 176.543 176.870 0.051 0.000 1.023 45 L CA -0.794 54.076 54.840 0.050 0.000 0.819 45 L CB 1.527 43.620 42.059 0.056 0.000 1.212 45 L HN 0.651 nan 8.230 nan 0.000 0.420 46 V N 1.432 121.377 119.914 0.052 0.000 2.841 46 V HA 0.652 4.773 4.120 0.001 0.000 0.310 46 V C -0.068 176.060 176.094 0.056 0.000 1.090 46 V CA -0.614 61.719 62.300 0.055 0.000 0.930 46 V CB 1.639 33.497 31.823 0.058 0.000 1.014 46 V HN 0.701 nan 8.190 nan 0.000 0.425 47 S N 4.963 120.698 115.700 0.059 0.000 2.510 47 S HA 0.545 5.015 4.470 0.001 0.000 0.279 47 S C -0.021 174.610 174.600 0.053 0.000 1.284 47 S CA -0.334 57.901 58.200 0.059 0.000 1.059 47 S CB 0.063 63.303 63.200 0.067 0.000 0.901 47 S HN 0.637 nan 8.310 nan 0.000 0.491 48 L N 2.386 123.632 121.223 0.038 0.000 2.399 48 L HA 0.344 4.684 4.340 0.001 0.000 0.266 48 L C 0.933 177.789 176.870 -0.023 0.000 1.114 48 L CA -0.565 54.290 54.840 0.025 0.000 0.804 48 L CB 0.987 43.059 42.059 0.023 0.000 1.146 48 L HN 0.508 nan 8.230 nan 0.000 0.451 49 S N 1.097 116.782 115.700 -0.025 0.000 2.466 49 S HA 0.191 4.662 4.470 0.001 0.000 0.286 49 S C 0.931 175.369 174.600 -0.270 0.000 1.221 49 S CA -0.021 58.114 58.200 -0.109 0.000 1.091 49 S CB 0.817 63.962 63.200 -0.092 0.000 0.956 49 S HN 0.697 nan 8.310 nan 0.000 0.501 50 A N 4.684 127.274 122.820 -0.384 0.000 1.930 50 A HA 0.007 4.328 4.320 0.001 0.000 0.215 50 A C 2.031 179.289 177.584 -0.544 0.000 1.176 50 A CA 1.108 52.741 52.037 -0.673 0.000 0.632 50 A CB -0.717 17.470 19.000 -1.356 0.000 0.819 50 A HN 0.771 nan 8.150 nan 0.000 0.445 51 Q N 0.759 120.356 119.800 -0.339 0.000 2.135 51 Q HA -0.209 4.132 4.340 0.001 0.000 0.204 51 Q C 1.753 177.377 176.000 -0.626 0.000 0.981 51 Q CA 2.218 57.834 55.803 -0.312 0.000 0.856 51 Q CB -0.712 27.935 28.738 -0.151 0.000 0.902 51 Q HN 0.817 nan 8.270 nan 0.000 0.425 52 N N -1.312 116.858 118.700 -0.883 0.000 2.104 52 N HA -0.154 4.587 4.740 0.001 0.000 0.190 52 N C 1.491 176.750 175.510 -0.417 0.000 1.024 52 N CA 1.087 53.655 53.050 -0.803 0.000 0.853 52 N CB -0.042 38.186 38.487 -0.432 0.000 1.008 52 N HN 0.288 nan 8.380 nan 0.000 0.424 53 L N 0.013 120.992 121.223 -0.407 0.000 2.109 53 L HA -0.065 4.275 4.340 0.001 0.000 0.207 53 L C 2.233 178.950 176.870 -0.255 0.000 1.086 53 L CA 0.441 55.054 54.840 -0.379 0.000 0.760 53 L CB -0.230 41.567 42.059 -0.436 0.000 0.910 53 L HN 0.086 nan 8.230 nan 0.000 0.437 54 V N -0.068 119.656 119.914 -0.317 0.000 2.515 54 V HA -0.245 3.875 4.120 0.001 0.000 0.250 54 V C 1.789 177.863 176.094 -0.033 0.000 1.058 54 V CA 1.782 64.016 62.300 -0.109 0.000 1.064 54 V CB -0.430 31.303 31.823 -0.150 0.000 0.675 54 V HN 0.458 nan 8.190 nan 0.000 0.461 55 D N -1.265 119.081 120.400 -0.091 0.000 2.301 55 D HA 0.049 4.690 4.640 0.001 0.000 0.206 55 D C 0.655 176.940 176.300 -0.024 0.000 0.979 55 D CA 0.503 54.497 54.000 -0.010 0.000 0.874 55 D CB -0.002 40.853 40.800 0.092 0.000 0.968 55 D HN 0.425 nan 8.370 nan 0.000 0.510 56 c N 1.149 119.660 118.600 -0.148 0.000 2.225 56 c HA 0.649 5.219 4.570 0.001 0.000 0.323 56 c C 1.265 175.070 174.090 -0.474 0.000 1.164 56 c CA -0.331 55.864 56.329 -0.223 0.000 1.565 56 c CB -0.032 42.377 42.510 -0.169 0.000 2.124 56 c HN 0.508 nan 8.230 nan 0.000 0.461 57 K N 1.087 121.416 120.400 -0.118 0.000 3.606 57 K HA -0.265 4.055 4.320 0.001 0.000 0.289 57 K C 0.356 176.639 176.600 -0.527 0.000 1.221 57 K CA 2.373 58.473 56.287 -0.313 0.000 1.028 57 K CB -2.697 29.567 32.500 -0.393 0.000 1.299 57 K HN 0.803 nan 8.250 nan 0.000 0.454 58 Y N -0.187 120.100 120.300 -0.022 0.000 2.500 58 Y HA 0.413 4.963 4.550 0.000 0.000 0.246 58 Y C 2.065 177.943 175.900 -0.036 0.000 1.146 58 Y CA 0.451 58.537 58.100 -0.023 0.000 1.230 58 Y CB 1.077 39.521 38.460 -0.026 0.000 1.214 58 Y HN 0.977 nan 8.280 nan 0.000 0.526 59 G N 0.634 109.454 108.800 0.033 0.000 2.148 59 G HA2 -0.287 3.674 3.960 0.001 0.000 0.254 59 G HA3 -0.287 3.674 3.960 0.001 0.000 0.254 59 G C -0.118 174.727 174.900 -0.091 0.000 0.981 59 G CA 0.054 45.173 45.100 0.033 0.000 0.670 59 G HN 0.286 nan 8.290 nan 0.000 0.528 60 N N 0.126 118.711 118.700 -0.193 0.000 2.492 60 N HA 0.507 5.248 4.740 0.001 0.000 0.289 60 N C 0.426 175.754 175.510 -0.303 0.000 1.133 60 N CA -0.292 52.468 53.050 -0.483 0.000 0.961 60 N CB 1.101 39.148 38.487 -0.734 0.000 1.186 60 N HN 0.266 nan 8.380 nan 0.000 0.493 61 K N 0.876 121.079 120.400 -0.328 0.000 3.045 61 K HA 0.247 4.568 4.320 0.001 0.000 0.211 61 K C 0.857 177.448 176.600 -0.015 0.000 1.141 61 K CA -0.424 55.778 56.287 -0.142 0.000 1.036 61 K CB 0.430 32.843 32.500 -0.146 0.000 0.851 61 K HN 0.817 nan 8.250 nan 0.000 0.462 62 G N 1.234 110.099 108.800 0.109 0.000 2.651 62 G HA2 -0.405 3.556 3.960 0.001 0.000 0.315 62 G HA3 -0.405 3.556 3.960 0.001 0.000 0.315 62 G C 1.077 176.156 174.900 0.297 0.000 1.258 62 G CA 0.594 45.844 45.100 0.251 0.000 1.002 62 G HN 0.436 nan 8.290 nan 0.000 0.551 63 c N 1.494 120.179 118.600 0.141 0.000 2.466 63 c HA 0.115 4.685 4.570 0.001 0.000 0.283 63 c C 2.077 176.226 174.090 0.099 0.000 1.472 63 c CA 0.954 57.351 56.329 0.113 0.000 1.765 63 c CB -1.357 41.175 42.510 0.037 0.000 1.724 63 c HN 0.554 nan 8.230 nan 0.000 0.560 64 N N 0.659 119.401 118.700 0.070 0.000 2.251 64 N HA 0.273 5.014 4.740 0.001 0.000 0.217 64 N C 0.588 176.076 175.510 -0.037 0.000 1.124 64 N CA 0.756 53.810 53.050 0.006 0.000 0.843 64 N CB 0.578 39.046 38.487 -0.031 0.000 1.024 64 N HN 0.622 nan 8.380 nan 0.000 0.501 65 G N -1.128 107.683 108.800 0.017 0.000 2.525 65 G HA2 0.298 4.259 3.960 0.001 0.000 0.685 65 G HA3 0.298 4.259 3.960 0.001 0.000 0.685 65 G C -0.525 173.915 174.900 -0.768 0.000 1.285 65 G CA -0.601 44.384 45.100 -0.192 0.000 0.849 65 G HN 0.422 nan 8.290 nan 0.000 0.653 66 G N -0.882 107.115 108.800 -1.338 0.000 2.634 66 G HA2 0.843 4.803 3.960 0.001 0.000 0.309 66 G HA3 0.843 4.803 3.960 0.001 0.000 0.309 66 G C -1.767 172.304 174.900 -1.380 0.000 1.299 66 G CA -0.672 43.237 45.100 -1.984 0.000 0.798 66 G HN 1.041 nan 8.290 nan 0.000 0.490 67 F N -0.130 119.394 119.950 -0.710 0.000 2.540 67 F HA 0.545 5.072 4.527 0.001 0.000 0.317 67 F C 1.228 176.886 175.800 -0.237 0.000 1.104 67 F CA -0.863 56.932 58.000 -0.342 0.000 0.913 67 F CB 2.438 41.254 39.000 -0.306 0.000 1.170 67 F HN 0.281 nan 8.300 nan 0.000 0.450 68 M N 0.478 120.073 119.600 -0.009 0.000 2.132 68 M HA -0.116 4.365 4.480 0.001 0.000 0.263 68 M C 2.263 178.191 176.300 -0.619 0.000 1.065 68 M CA 2.111 57.232 55.300 -0.299 0.000 1.122 68 M CB -0.855 31.595 32.600 -0.249 0.000 1.365 68 M HN 0.783 nan 8.290 nan 0.000 0.411 69 T N -2.360 111.991 114.554 -0.338 0.000 2.708 69 T HA -0.164 4.187 4.350 0.001 0.000 0.266 69 T C 1.858 176.318 174.700 -0.400 0.000 1.037 69 T CA 1.980 63.815 62.100 -0.442 0.000 1.146 69 T CB -1.478 67.188 68.868 -0.337 0.000 0.865 69 T HN 0.540 nan 8.240 nan 0.000 0.435 70 T N 0.366 114.815 114.554 -0.175 0.000 2.962 70 T HA 0.261 4.612 4.350 0.001 0.000 0.270 70 T C 2.263 176.901 174.700 -0.104 0.000 1.088 70 T CA 0.837 62.925 62.100 -0.020 0.000 1.127 70 T CB -0.689 68.248 68.868 0.115 0.000 0.883 70 T HN 0.544 nan 8.240 nan 0.000 0.493 71 A N 1.079 123.789 122.820 -0.185 0.000 1.898 71 A HA 0.182 4.502 4.320 0.001 0.000 0.216 71 A C 1.912 179.433 177.584 -0.105 0.000 1.181 71 A CA 0.931 52.883 52.037 -0.142 0.000 0.620 71 A CB -0.925 17.995 19.000 -0.132 0.000 0.819 71 A HN 0.454 nan 8.150 nan 0.000 0.442 72 F N -0.143 119.742 119.950 -0.108 0.000 2.146 72 F HA -0.124 4.404 4.527 0.001 0.000 0.298 72 F C 2.517 178.310 175.800 -0.012 0.000 1.096 72 F CA 1.493 59.440 58.000 -0.089 0.000 1.275 72 F CB -1.011 37.864 39.000 -0.209 0.000 1.008 72 F HN 0.286 nan 8.300 nan 0.000 0.480 73 Q N -0.283 119.626 119.800 0.182 0.000 2.124 73 Q HA -0.257 4.083 4.340 0.001 0.000 0.202 73 Q C 2.117 178.161 176.000 0.073 0.000 0.977 73 Q CA 1.688 57.640 55.803 0.249 0.000 0.850 73 Q CB -0.920 28.026 28.738 0.346 0.000 0.901 73 Q HN 0.547 nan 8.270 nan 0.000 0.429 74 Y N -0.048 120.040 120.300 -0.353 0.000 2.181 74 Y HA -0.118 4.433 4.550 0.001 0.000 0.288 74 Y C 1.626 177.385 175.900 -0.236 0.000 1.146 74 Y CA 1.717 59.439 58.100 -0.630 0.000 1.164 74 Y CB -0.208 37.657 38.460 -0.991 0.000 0.982 74 Y HN 0.168 nan 8.280 nan 0.000 0.515 75 I N -0.071 120.296 120.570 -0.338 0.000 2.361 75 I HA -0.287 3.883 4.170 0.001 0.000 0.251 75 I C 2.165 178.136 176.117 -0.243 0.000 1.133 75 I CA 1.276 62.371 61.300 -0.340 0.000 1.413 75 I CB -0.344 37.640 38.000 -0.027 0.000 1.073 75 I HN 0.286 nan 8.210 nan 0.000 0.424 76 I N 0.552 121.058 120.570 -0.108 0.000 2.235 76 I HA -0.208 3.962 4.170 0.001 0.000 0.241 76 I C 1.217 177.287 176.117 -0.078 0.000 1.085 76 I CA 1.065 62.339 61.300 -0.043 0.000 1.378 76 I CB -0.459 37.572 38.000 0.051 0.000 1.076 76 I HN 0.123 nan 8.210 nan 0.000 0.415 77 D N 2.039 122.399 120.400 -0.067 0.000 2.404 77 D HA -0.067 4.574 4.640 0.001 0.000 0.256 77 D C 0.242 176.461 176.300 -0.134 0.000 1.189 77 D CA 0.524 54.505 54.000 -0.031 0.000 0.965 77 D CB -0.317 40.555 40.800 0.120 0.000 0.901 77 D HN 0.378 nan 8.370 nan 0.000 0.517 78 K N -2.682 117.591 120.400 -0.212 0.000 3.341 78 K HA 0.477 4.798 4.320 0.001 0.000 0.149 78 K C -0.083 176.481 176.600 -0.061 0.000 1.326 78 K CA -0.480 55.749 56.287 -0.096 0.000 0.719 78 K CB -0.520 31.959 32.500 -0.034 0.000 1.017 78 K HN 0.331 nan 8.250 nan 0.000 0.405 79 G N 0.122 108.845 108.800 -0.129 0.000 2.337 79 G HA2 0.421 4.382 3.960 0.001 0.000 0.310 79 G HA3 0.421 4.382 3.960 0.001 0.000 0.310 79 G C -1.749 173.110 174.900 -0.067 0.000 1.534 79 G CA -0.316 44.782 45.100 -0.002 0.000 0.982 79 G HN 0.971 nan 8.290 nan 0.000 0.672 80 I N 0.296 120.957 120.570 0.153 0.000 2.752 80 I HA 0.440 4.610 4.170 0.001 0.000 0.295 80 I C -1.147 175.168 176.117 0.331 0.000 1.219 80 I CA -1.016 60.416 61.300 0.219 0.000 1.030 80 I CB 2.055 40.117 38.000 0.103 0.000 1.259 80 I HN 0.556 nan 8.210 nan 0.000 0.423 81 D N 3.943 124.583 120.400 0.401 0.000 2.411 81 D HA 0.287 4.928 4.640 0.001 0.000 0.251 81 D C -0.063 176.352 176.300 0.192 0.000 1.201 81 D CA -0.000 54.186 54.000 0.311 0.000 0.996 81 D CB 1.340 42.373 40.800 0.389 0.000 1.101 81 D HN 0.576 nan 8.370 nan 0.000 0.504 82 S N -0.969 114.831 115.700 0.167 0.000 2.652 82 S HA 0.099 4.570 4.470 0.001 0.000 0.270 82 S C 0.777 175.441 174.600 0.106 0.000 1.243 82 S CA -0.600 57.669 58.200 0.114 0.000 0.999 82 S CB 1.589 64.851 63.200 0.104 0.000 0.973 82 S HN 0.408 nan 8.310 nan 0.000 0.544 83 D N 1.205 121.652 120.400 0.079 0.000 2.117 83 D HA -0.055 4.585 4.640 0.001 0.000 0.197 83 D C 2.070 178.423 176.300 0.088 0.000 0.987 83 D CA 1.613 55.663 54.000 0.084 0.000 0.829 83 D CB -0.478 40.370 40.800 0.079 0.000 0.961 83 D HN 0.690 nan 8.370 nan 0.000 0.460 84 A N 0.032 122.888 122.820 0.062 0.000 1.917 84 A HA -0.203 4.118 4.320 0.001 0.000 0.219 84 A C 2.320 179.891 177.584 -0.022 0.000 1.182 84 A CA 2.604 54.658 52.037 0.028 0.000 0.633 84 A CB -0.917 18.096 19.000 0.022 0.000 0.819 84 A HN 0.403 nan 8.150 nan 0.000 0.448 85 S N -3.727 111.949 115.700 -0.040 0.000 2.470 85 S HA 0.078 4.549 4.470 0.001 0.000 0.225 85 S C 0.473 175.033 174.600 -0.067 0.000 1.006 85 S CA 0.606 58.693 58.200 -0.189 0.000 0.934 85 S CB -0.139 62.887 63.200 -0.290 0.000 0.778 85 S HN 0.493 nan 8.310 nan 0.000 0.517 86 Y N 3.314 123.582 120.300 -0.054 0.000 2.490 86 Y HA 0.452 5.003 4.550 0.001 0.000 0.346 86 Y C -2.848 173.061 175.900 0.014 0.000 1.023 86 Y CA -3.455 54.638 58.100 -0.012 0.000 1.142 86 Y CB 0.830 39.310 38.460 0.034 0.000 1.126 86 Y HN 0.117 nan 8.280 nan 0.000 0.647 87 P HA -0.084 nan 4.420 nan 0.000 0.268 87 P C -0.651 176.775 177.300 0.210 0.000 1.208 87 P CA 0.178 63.387 63.100 0.181 0.000 0.777 87 P CB 1.018 32.784 31.700 0.109 0.000 0.875 88 Y N 1.660 121.996 120.300 0.060 0.000 2.486 88 Y HA 0.311 4.861 4.550 0.001 0.000 0.348 88 Y C 1.459 177.387 175.900 0.047 0.000 1.000 88 Y CA 0.345 58.466 58.100 0.035 0.000 1.253 88 Y CB -0.065 38.449 38.460 0.090 0.000 1.140 88 Y HN 0.458 nan 8.280 nan 0.000 0.526 89 K N 4.575 124.757 120.400 -0.363 0.000 2.358 89 K HA 0.569 4.889 4.320 0.001 0.000 0.197 89 K C 0.871 177.159 176.600 -0.520 0.000 1.025 89 K CA 0.297 56.393 56.287 -0.319 0.000 1.104 89 K CB -0.744 31.668 32.500 -0.147 0.000 0.855 89 K HN 1.495 nan 8.250 nan 0.000 0.531 90 A N 0.655 122.811 122.820 -1.107 0.000 2.519 90 A HA -0.018 4.302 4.320 0.001 0.000 0.297 90 A C 0.293 177.670 177.584 -0.345 0.000 1.472 90 A CA 1.395 52.925 52.037 -0.846 0.000 0.739 90 A CB -2.516 16.168 19.000 -0.527 0.000 1.096 90 A HN 1.742 nan 8.150 nan 0.000 0.414 91 M N -2.038 117.403 119.600 -0.265 0.000 2.724 91 M HA 0.495 4.975 4.480 0.001 0.000 0.280 91 M C -1.793 174.455 176.300 -0.087 0.000 1.090 91 M CA -0.886 54.335 55.300 -0.131 0.000 0.838 91 M CB 0.847 33.381 32.600 -0.110 0.000 1.729 91 M HN 0.096 nan 8.290 nan 0.000 0.530 92 D N 3.063 123.437 120.400 -0.043 0.000 2.351 92 D HA 0.362 5.003 4.640 0.001 0.000 0.251 92 D C -0.647 175.648 176.300 -0.007 0.000 1.137 92 D CA 0.352 54.342 54.000 -0.016 0.000 0.879 92 D CB 1.192 41.990 40.800 -0.002 0.000 1.181 92 D HN 0.564 nan 8.370 nan 0.000 0.448 93 Q N 0.159 119.969 119.800 0.015 0.000 2.587 93 Q HA 0.553 4.894 4.340 0.001 0.000 0.293 93 Q C -0.103 175.929 176.000 0.053 0.000 1.083 93 Q CA -1.091 54.732 55.803 0.033 0.000 0.792 93 Q CB 1.020 29.790 28.738 0.054 0.000 1.484 93 Q HN 0.385 nan 8.270 nan 0.000 0.446 94 K N 0.319 120.751 120.400 0.052 0.000 2.350 94 K HA 0.200 4.521 4.320 0.001 0.000 0.279 94 K C -0.007 176.657 176.600 0.107 0.000 1.027 94 K CA -0.325 55.999 56.287 0.062 0.000 0.969 94 K CB 0.179 32.704 32.500 0.043 0.000 0.954 94 K HN 0.716 nan 8.250 nan 0.000 0.474 95 c N 2.914 121.589 118.600 0.126 0.000 2.523 95 c HA 0.104 4.675 4.570 0.001 0.000 0.406 95 c C 0.674 174.889 174.090 0.208 0.000 1.449 95 c CA 0.505 56.956 56.329 0.204 0.000 1.588 95 c CB -1.329 41.288 42.510 0.179 0.000 2.514 95 c HN 0.874 nan 8.230 nan 0.000 0.606 96 Q N 3.820 123.784 119.800 0.273 0.000 2.155 96 Q HA 0.168 4.509 4.340 0.001 0.000 0.273 96 Q C -0.508 175.526 176.000 0.056 0.000 0.857 96 Q CA -0.326 55.482 55.803 0.009 0.000 1.116 96 Q CB 0.309 28.852 28.738 -0.324 0.000 1.209 96 Q HN 0.879 nan 8.270 nan 0.000 0.460 97 Y N 1.741 122.202 120.300 0.268 0.000 2.805 97 Y HA 0.029 4.579 4.550 0.000 0.000 0.337 97 Y C -0.276 175.721 175.900 0.163 0.000 1.252 97 Y CA 0.414 58.700 58.100 0.309 0.000 1.515 97 Y CB 0.570 39.212 38.460 0.302 0.000 1.305 97 Y HN 0.042 nan 8.280 nan 0.000 0.600 98 D N 3.219 123.206 120.400 -0.689 0.000 2.479 98 D HA 0.120 4.760 4.640 0.001 0.000 0.246 98 D C 0.393 176.258 176.300 -0.725 0.000 1.336 98 D CA 0.165 53.861 54.000 -0.507 0.000 0.967 98 D CB 1.091 41.839 40.800 -0.086 0.000 1.275 98 D HN 0.598 nan 8.370 nan 0.000 0.577 99 S N 2.241 117.517 115.700 -0.706 0.000 2.440 99 S HA -0.214 4.256 4.470 0.001 0.000 0.238 99 S C 2.113 176.585 174.600 -0.213 0.000 1.010 99 S CA 1.429 59.422 58.200 -0.345 0.000 0.972 99 S CB -0.428 62.736 63.200 -0.061 0.000 0.774 99 S HN 0.515 nan 8.310 nan 0.000 0.501 100 K N 0.607 120.839 120.400 -0.281 0.000 2.211 100 K HA -0.025 4.296 4.320 0.001 0.000 0.204 100 K C 1.249 177.534 176.600 -0.526 0.000 1.047 100 K CA 1.522 57.560 56.287 -0.415 0.000 0.935 100 K CB -1.231 30.928 32.500 -0.569 0.000 0.728 100 K HN 0.790 nan 8.250 nan 0.000 0.452 101 Y N 0.130 120.374 120.300 -0.093 0.000 2.720 101 Y HA 0.284 4.835 4.550 0.002 0.000 0.277 101 Y C 0.689 176.592 175.900 0.006 0.000 1.144 101 Y CA -1.083 56.995 58.100 -0.037 0.000 1.221 101 Y CB 0.006 38.447 38.460 -0.032 0.000 1.163 101 Y HN 0.188 nan 8.280 nan 0.000 0.537 102 R N 1.671 122.227 120.500 0.093 0.000 2.585 102 R HA 0.399 4.739 4.340 0.001 0.000 0.275 102 R C -0.118 176.262 176.300 0.133 0.000 1.018 102 R CA 0.392 56.582 56.100 0.149 0.000 1.072 102 R CB 0.376 30.758 30.300 0.136 0.000 0.953 102 R HN 0.314 nan 8.270 nan 0.000 0.419 106 T N -2.536 112.042 114.554 0.039 0.000 2.865 106 T HA 0.739 5.089 4.350 0.001 0.000 0.294 106 T C -0.746 173.962 174.700 0.013 0.000 1.119 106 T CA -0.387 61.726 62.100 0.021 0.000 1.007 106 T CB 1.285 70.164 68.868 0.018 0.000 1.225 106 T HN 2.108 nan 8.240 nan 0.000 0.515 107 C N 0.289 119.591 119.300 0.003 0.000 2.609 107 C HA 0.885 5.346 4.460 0.001 0.000 0.313 107 C C 1.382 176.371 174.990 -0.001 0.000 1.175 107 C CA 0.330 59.351 59.018 0.005 0.000 1.434 107 C CB 0.691 28.451 27.740 0.033 0.000 2.005 107 C HN 1.304 nan 8.230 nan 0.000 0.471 108 R N 3.236 123.730 120.500 -0.010 0.000 2.123 108 R HA 0.495 4.835 4.340 0.001 0.000 0.209 108 R C 0.719 177.001 176.300 -0.029 0.000 1.078 108 R CA 1.597 57.687 56.100 -0.017 0.000 1.028 108 R CB -0.262 30.026 30.300 -0.020 0.000 0.939 108 R HN 0.897 nan 8.270 nan 0.000 0.463 109 K N -3.055 117.320 120.400 -0.041 0.000 2.770 109 K HA 0.497 4.818 4.320 0.001 0.000 0.289 109 K C -1.580 174.966 176.600 -0.089 0.000 1.051 109 K CA -0.567 55.663 56.287 -0.096 0.000 0.814 109 K CB 0.699 33.103 32.500 -0.160 0.000 1.512 109 K HN 0.400 nan 8.250 nan 0.000 0.368 110 Y N -1.996 118.199 120.300 -0.176 0.000 2.625 110 Y HA 0.747 5.297 4.550 0.001 0.000 0.338 110 Y C -1.529 174.189 175.900 -0.302 0.000 1.123 110 Y CA -0.922 56.991 58.100 -0.313 0.000 1.046 110 Y CB 2.058 40.337 38.460 -0.301 0.000 1.299 110 Y HN 0.623 nan 8.280 nan 0.000 0.464 111 T N 1.781 116.157 114.554 -0.297 0.000 2.861 111 T HA 0.416 4.767 4.350 0.001 0.000 0.287 111 T C -1.280 173.318 174.700 -0.169 0.000 1.003 111 T CA -0.956 60.941 62.100 -0.339 0.000 0.977 111 T CB 1.607 70.123 68.868 -0.587 0.000 0.996 111 T HN 0.646 nan 8.240 nan 0.000 0.448 112 E N 2.076 122.272 120.200 -0.007 0.000 2.166 112 E HA 0.497 4.848 4.350 0.001 0.000 0.275 112 E C -0.866 175.760 176.600 0.043 0.000 0.941 112 E CA -0.926 55.517 56.400 0.073 0.000 0.784 112 E CB 1.489 31.276 29.700 0.146 0.000 1.115 112 E HN 0.180 nan 8.360 nan 0.000 0.399 113 L N 3.630 124.891 121.223 0.063 0.000 2.399 113 L HA 0.327 4.668 4.340 0.001 0.000 0.265 113 L C -1.966 174.938 176.870 0.057 0.000 1.089 113 L CA -2.067 52.811 54.840 0.064 0.000 0.802 113 L CB -0.113 41.991 42.059 0.076 0.000 1.180 113 L HN 0.428 nan 8.230 nan 0.000 0.454 114 P HA -0.087 nan 4.420 nan 0.000 0.266 114 P C -0.908 176.416 177.300 0.041 0.000 1.195 114 P CA -0.158 62.981 63.100 0.065 0.000 0.768 114 P CB 0.136 31.872 31.700 0.060 0.000 0.838 115 Y N 2.244 122.507 120.300 -0.061 0.000 2.729 115 Y HA 0.239 4.789 4.550 0.001 0.000 0.331 115 Y C 1.754 177.587 175.900 -0.112 0.000 1.208 115 Y CA 1.860 59.871 58.100 -0.148 0.000 1.521 115 Y CB -0.383 37.974 38.460 -0.172 0.000 1.233 115 Y HN 0.855 nan 8.280 nan 0.000 0.539 116 G N 4.814 113.328 108.800 -0.478 0.000 2.245 116 G HA2 -0.295 3.666 3.960 0.001 0.000 0.264 116 G HA3 -0.295 3.666 3.960 0.001 0.000 0.264 116 G C 0.436 175.297 174.900 -0.065 0.000 0.985 116 G CA 0.069 45.031 45.100 -0.230 0.000 0.625 116 G HN 0.563 nan 8.290 nan 0.000 0.536 117 R N 1.259 121.738 120.500 -0.035 0.000 2.441 117 R HA 0.231 4.571 4.340 0.001 0.000 0.300 117 R C 1.270 177.590 176.300 0.032 0.000 1.284 117 R CA 0.149 56.259 56.100 0.017 0.000 1.069 117 R CB 0.020 30.339 30.300 0.032 0.000 1.087 117 R HN 0.648 nan 8.270 nan 0.000 0.519 118 E N 1.074 121.325 120.200 0.084 0.000 2.274 118 E HA -0.165 4.185 4.350 0.001 0.000 0.194 118 E C 0.903 177.640 176.600 0.228 0.000 0.996 118 E CA 1.081 57.610 56.400 0.215 0.000 0.840 118 E CB 0.303 30.213 29.700 0.350 0.000 0.772 118 E HN 0.555 nan 8.360 nan 0.000 0.491 119 D N 0.621 121.091 120.400 0.116 0.000 2.183 119 D HA -0.109 4.531 4.640 0.001 0.000 0.203 119 D C 1.963 178.311 176.300 0.080 0.000 0.969 119 D CA 0.626 54.669 54.000 0.071 0.000 0.842 119 D CB -0.369 40.452 40.800 0.036 0.000 0.957 119 D HN 0.065 nan 8.370 nan 0.000 0.484 120 V N 0.700 120.662 119.914 0.080 0.000 2.591 120 V HA -0.129 3.991 4.120 0.001 0.000 0.249 120 V C 2.490 178.647 176.094 0.104 0.000 1.053 120 V CA 0.822 63.171 62.300 0.082 0.000 1.068 120 V CB -0.443 31.422 31.823 0.069 0.000 0.689 120 V HN 0.125 nan 8.190 nan 0.000 0.462 121 L N 0.731 122.012 121.223 0.097 0.000 2.093 121 L HA -0.141 4.200 4.340 0.001 0.000 0.208 121 L C 2.381 179.378 176.870 0.212 0.000 1.085 121 L CA 2.201 57.081 54.840 0.067 0.000 0.755 121 L CB -0.757 41.210 42.059 -0.153 0.000 0.904 121 L HN 0.280 nan 8.230 nan 0.000 0.435 122 K N -0.706 119.891 120.400 0.329 0.000 2.057 122 K HA -0.230 4.090 4.320 0.001 0.000 0.207 122 K C 2.182 178.893 176.600 0.186 0.000 1.049 122 K CA 1.565 57.994 56.287 0.236 0.000 0.931 122 K CB -0.288 32.158 32.500 -0.090 0.000 0.714 122 K HN 0.397 nan 8.250 nan 0.000 0.440 123 E N 0.276 120.555 120.200 0.131 0.000 2.150 123 E HA -0.153 4.197 4.350 0.001 0.000 0.193 123 E C 1.641 178.324 176.600 0.138 0.000 0.985 123 E CA 1.118 57.591 56.400 0.122 0.000 0.814 123 E CB 0.022 29.774 29.700 0.085 0.000 0.752 123 E HN 0.443 nan 8.360 nan 0.000 0.466 124 A N 0.465 123.365 122.820 0.133 0.000 1.874 124 A HA -0.062 4.259 4.320 0.001 0.000 0.214 124 A C 2.492 180.120 177.584 0.073 0.000 1.189 124 A CA 1.089 53.158 52.037 0.053 0.000 0.615 124 A CB -0.580 18.464 19.000 0.073 0.000 0.830 124 A HN 0.164 nan 8.150 nan 0.000 0.443 125 V N 0.101 120.154 119.914 0.232 0.000 2.407 125 V HA -0.234 3.887 4.120 0.001 0.000 0.248 125 V C 2.820 179.244 176.094 0.551 0.000 1.055 125 V CA 1.823 64.359 62.300 0.392 0.000 1.049 125 V CB -1.055 31.122 31.823 0.591 0.000 0.662 125 V HN 0.578 nan 8.190 nan 0.000 0.455 126 A N -0.950 122.144 122.820 0.457 0.000 2.239 126 A HA -0.085 4.235 4.320 0.001 0.000 0.209 126 A C 1.883 179.657 177.584 0.315 0.000 1.171 126 A CA 0.870 53.115 52.037 0.346 0.000 0.768 126 A CB -0.455 18.730 19.000 0.307 0.000 0.790 126 A HN 0.417 nan 8.150 nan 0.000 0.478 127 K N -0.792 119.601 120.400 -0.012 0.000 2.527 127 K HA -0.222 4.099 4.320 0.001 0.000 0.207 127 K C 1.145 177.531 176.600 -0.357 0.000 0.978 127 K CA 1.813 57.953 56.287 -0.244 0.000 0.892 127 K CB -0.671 31.432 32.500 -0.661 0.000 1.104 127 K HN 1.207 nan 8.250 nan 0.000 0.508 128 G N -3.101 105.480 108.800 -0.364 0.000 2.325 128 G HA2 0.036 3.996 3.960 0.001 0.000 0.285 128 G HA3 0.036 3.996 3.960 0.001 0.000 0.285 128 G C -2.891 171.642 174.900 -0.612 0.000 1.303 128 G CA -0.752 43.772 45.100 -0.960 0.000 0.970 128 G HN -0.109 nan 8.290 nan 0.000 0.490 129 P HA 0.404 nan 4.420 nan 0.000 0.264 129 P C -0.223 177.028 177.300 -0.081 0.000 1.193 129 P CA -0.075 62.892 63.100 -0.222 0.000 0.763 129 P CB 1.119 32.712 31.700 -0.178 0.000 0.810 130 V N 3.633 123.561 119.914 0.024 0.000 2.513 130 V HA 0.245 4.366 4.120 0.001 0.000 0.299 130 V C 0.255 176.403 176.094 0.090 0.000 1.035 130 V CA -0.427 61.929 62.300 0.093 0.000 0.889 130 V CB 1.906 33.789 31.823 0.100 0.000 0.988 130 V HN 0.412 nan 8.190 nan 0.000 0.440 131 S N 3.698 119.489 115.700 0.152 0.000 2.499 131 S HA 0.572 5.042 4.470 0.001 0.000 0.275 131 S C -0.133 174.508 174.600 0.068 0.000 1.257 131 S CA -0.441 57.827 58.200 0.114 0.000 1.050 131 S CB 1.007 64.320 63.200 0.188 0.000 0.937 131 S HN 0.841 nan 8.310 nan 0.000 0.490 132 V N 0.642 120.557 119.914 0.002 0.000 3.130 132 V HA 1.036 5.156 4.120 0.001 0.000 0.310 132 V C 0.054 176.131 176.094 -0.028 0.000 1.158 132 V CA -1.056 61.233 62.300 -0.018 0.000 1.029 132 V CB 1.669 33.432 31.823 -0.100 0.000 1.057 132 V HN 0.791 nan 8.190 nan 0.000 0.436 133 G N 0.437 109.248 108.800 0.018 0.000 2.415 133 G HA2 0.746 4.707 3.960 0.001 0.000 0.327 133 G HA3 0.746 4.707 3.960 0.001 0.000 0.327 133 G C -0.679 174.223 174.900 0.003 0.000 1.182 133 G CA -0.252 44.867 45.100 0.031 0.000 0.924 133 G HN 1.860 nan 8.290 nan 0.000 0.470 134 V N -0.562 119.339 119.914 -0.021 0.000 3.040 134 V HA 0.696 4.817 4.120 0.001 0.000 0.312 134 V C -1.004 175.084 176.094 -0.011 0.000 1.115 134 V CA -1.320 60.967 62.300 -0.021 0.000 0.998 134 V CB 2.223 34.032 31.823 -0.024 0.000 1.042 134 V HN 0.585 nan 8.190 nan 0.000 0.433 135 D N 2.710 123.106 120.400 -0.008 0.000 2.352 135 D HA 0.584 5.224 4.640 0.001 0.000 0.245 135 D C 0.379 176.649 176.300 -0.050 0.000 1.224 135 D CA 0.399 54.411 54.000 0.020 0.000 0.879 135 D CB 1.121 41.961 40.800 0.067 0.000 1.057 135 D HN 1.077 nan 8.370 nan 0.000 0.491 136 A N 4.648 127.372 122.820 -0.161 0.000 2.855 136 A HA 0.241 4.561 4.320 0.001 0.000 0.301 136 A C 1.329 178.837 177.584 -0.126 0.000 1.076 136 A CA -0.502 51.237 52.037 -0.497 0.000 1.004 136 A CB 0.071 18.419 19.000 -1.086 0.000 1.152 136 A HN 0.565 nan 8.150 nan 0.000 0.531 137 R N -0.385 120.119 120.500 0.007 0.000 2.254 137 R HA 0.095 4.436 4.340 0.001 0.000 0.195 137 R C -0.400 175.806 176.300 -0.156 0.000 0.957 137 R CA 0.303 56.402 56.100 -0.002 0.000 1.024 137 R CB 0.025 30.255 30.300 -0.117 0.000 0.952 137 R HN 0.649 nan 8.270 nan 0.000 0.484 138 H N 0.130 119.100 119.070 -0.168 0.000 2.582 138 H HA 0.111 4.667 4.556 0.001 0.000 0.345 138 H C -1.738 173.232 175.328 -0.596 0.000 1.104 138 H CA -2.153 53.782 56.048 -0.188 0.000 1.390 138 H CB 0.710 30.460 29.762 -0.020 0.000 1.461 138 H HN -0.190 nan 8.280 nan 0.000 0.551 139 P HA -0.202 nan 4.420 nan 0.000 0.218 139 P C 1.425 178.710 177.300 -0.024 0.000 1.148 139 P CA 1.818 64.830 63.100 -0.146 0.000 0.822 139 P CB 0.196 32.020 31.700 0.207 0.000 0.784 140 S N -1.566 114.207 115.700 0.121 0.000 2.419 140 S HA -0.222 4.248 4.470 0.001 0.000 0.235 140 S C 1.843 176.656 174.600 0.354 0.000 1.019 140 S CA 0.922 59.298 58.200 0.294 0.000 0.982 140 S CB -1.688 61.726 63.200 0.356 0.000 0.789 140 S HN 0.071 nan 8.310 nan 0.000 0.490 141 F N 2.001 121.928 119.950 -0.040 0.000 2.163 141 F HA 0.131 4.658 4.527 0.001 0.000 0.297 141 F C 1.597 177.549 175.800 0.254 0.000 1.094 141 F CA 0.676 58.547 58.000 -0.215 0.000 1.290 141 F CB -0.339 38.487 39.000 -0.290 0.000 1.017 141 F HN 0.145 nan 8.300 nan 0.000 0.483 142 F N 0.001 120.360 119.950 0.683 0.000 2.146 142 F HA -0.114 4.414 4.527 0.001 0.000 0.298 142 F C 1.879 177.961 175.800 0.471 0.000 1.096 142 F CA 0.644 59.041 58.000 0.661 0.000 1.275 142 F CB -1.660 37.572 39.000 0.385 0.000 1.008 142 F HN -0.103 nan 8.300 nan 0.000 0.480 143 L N -1.020 120.482 121.223 0.465 0.000 2.610 143 L HA -0.043 4.297 4.340 0.001 0.000 0.232 143 L C 0.275 177.240 176.870 0.157 0.000 1.149 143 L CA -0.088 54.917 54.840 0.276 0.000 0.872 143 L CB -2.036 40.155 42.059 0.220 0.000 0.992 143 L HN 0.122 nan 8.230 nan 0.000 0.447 144 Y N 0.238 120.534 120.300 -0.006 0.000 2.702 144 Y HA -0.024 4.527 4.550 0.001 0.000 0.336 144 Y C 1.497 177.219 175.900 -0.297 0.000 1.235 144 Y CA 0.757 58.743 58.100 -0.191 0.000 1.492 144 Y CB 0.338 38.543 38.460 -0.426 0.000 1.308 144 Y HN 0.057 nan 8.280 nan 0.000 0.589 145 R N 1.429 121.291 120.500 -1.063 0.000 2.663 145 R HA 0.298 4.638 4.340 0.001 0.000 0.199 145 R C -0.675 175.068 176.300 -0.928 0.000 0.870 145 R CA 0.265 55.884 56.100 -0.801 0.000 1.040 145 R CB 0.760 30.833 30.300 -0.379 0.000 1.524 145 R HN 0.583 nan 8.270 nan 0.000 0.643 146 S N -1.159 113.930 115.700 -1.017 0.000 2.588 146 S HA 0.629 5.100 4.470 0.001 0.000 0.269 146 S C -0.866 173.574 174.600 -0.265 0.000 1.157 146 S CA -0.148 57.729 58.200 -0.537 0.000 0.824 146 S CB 2.011 65.049 63.200 -0.270 0.000 1.126 146 S HN 0.571 nan 8.310 nan 0.000 0.464 147 G N 0.132 108.903 108.800 -0.049 0.000 2.760 147 G HA2 -0.108 3.852 3.960 0.001 0.000 0.246 147 G HA3 -0.108 3.852 3.960 0.001 0.000 0.246 147 G C -0.969 174.052 174.900 0.201 0.000 1.359 147 G CA -0.504 44.630 45.100 0.056 0.000 0.861 147 G HN 1.192 nan 8.290 nan 0.000 0.541 148 V N 1.210 121.219 119.914 0.158 0.000 2.405 148 V HA 0.352 4.472 4.120 0.001 0.000 0.264 148 V C 0.497 176.759 176.094 0.281 0.000 1.048 148 V CA -0.099 62.320 62.300 0.197 0.000 0.966 148 V CB 0.709 32.632 31.823 0.166 0.000 1.015 148 V HN 0.824 nan 8.190 nan 0.000 0.477 149 Y N 6.771 127.182 120.300 0.186 0.000 2.496 149 Y HA 0.324 4.875 4.550 0.001 0.000 0.334 149 Y C -0.672 175.378 175.900 0.249 0.000 1.080 149 Y CA -0.319 57.893 58.100 0.186 0.000 1.355 149 Y CB 0.200 38.636 38.460 -0.041 0.000 1.193 149 Y HN 0.627 nan 8.280 nan 0.000 0.523 150 Y N 6.270 126.279 120.300 -0.485 0.000 2.331 150 Y HA 0.417 4.967 4.550 0.001 0.000 0.326 150 Y C -1.036 174.547 175.900 -0.529 0.000 1.020 150 Y CA -0.920 56.868 58.100 -0.521 0.000 1.136 150 Y CB 0.858 39.101 38.460 -0.362 0.000 1.157 150 Y HN 0.755 nan 8.280 nan 0.000 0.444 151 E N 1.632 121.260 120.200 -0.954 0.000 2.450 151 E HA 0.380 4.731 4.350 0.001 0.000 0.248 151 E C 0.464 176.700 176.600 -0.606 0.000 0.930 151 E CA 0.273 56.278 56.400 -0.658 0.000 0.854 151 E CB 1.536 30.955 29.700 -0.468 0.000 1.355 151 E HN 0.549 nan 8.360 nan 0.000 0.402 152 S N -1.182 114.411 115.700 -0.178 0.000 2.855 152 S HA -0.307 4.164 4.470 0.001 0.000 0.444 152 S C 0.832 175.293 174.600 -0.231 0.000 0.933 152 S CA 0.917 59.053 58.200 -0.106 0.000 1.142 152 S CB -2.406 60.812 63.200 0.030 0.000 0.789 152 S HN 0.486 nan 8.310 nan 0.000 0.487 153 c N 2.111 120.479 118.600 -0.387 0.000 2.657 153 c HA 0.644 5.214 4.570 0.001 0.000 0.404 153 c C 1.364 175.383 174.090 -0.118 0.000 1.291 153 c CA 0.415 56.501 56.329 -0.404 0.000 2.218 153 c CB 0.434 42.632 42.510 -0.521 0.000 2.687 153 c HN 0.864 nan 8.230 nan 0.000 0.634 154 T N 0.787 115.331 114.554 -0.017 0.000 2.831 154 T HA 0.382 4.733 4.350 0.001 0.000 0.287 154 T C -0.099 174.624 174.700 0.039 0.000 1.070 154 T CA -0.582 61.542 62.100 0.041 0.000 1.010 154 T CB 1.352 70.276 68.868 0.092 0.000 1.264 154 T HN 0.650 nan 8.240 nan 0.000 0.532 155 Q N -0.036 119.807 119.800 0.072 0.000 2.280 155 Q HA 0.192 4.532 4.340 0.001 0.000 0.202 155 Q C 0.448 176.530 176.000 0.136 0.000 0.903 155 Q CA -0.070 55.785 55.803 0.086 0.000 0.948 155 Q CB -0.120 28.702 28.738 0.139 0.000 1.058 155 Q HN 0.605 nan 8.270 nan 0.000 0.493 156 N N 1.492 120.267 118.700 0.125 0.000 2.895 156 N HA 0.094 4.834 4.740 0.001 0.000 0.277 156 N C -0.121 175.467 175.510 0.129 0.000 1.185 156 N CA -0.471 52.663 53.050 0.139 0.000 1.106 156 N CB 0.457 39.008 38.487 0.108 0.000 1.422 156 N HN 0.019 nan 8.380 nan 0.000 0.521 157 V N 1.436 121.449 119.914 0.164 0.000 2.999 157 V HA 0.125 4.245 4.120 0.001 0.000 0.307 157 V C 0.862 177.024 176.094 0.112 0.000 1.084 157 V CA 0.003 62.385 62.300 0.137 0.000 1.155 157 V CB 1.394 33.333 31.823 0.194 0.000 0.975 157 V HN 0.771 nan 8.190 nan 0.000 0.490 158 N N 0.553 119.306 118.700 0.089 0.000 1.900 158 N HA 0.027 4.767 4.740 0.001 0.000 0.227 158 N C -0.249 175.335 175.510 0.122 0.000 1.411 158 N CA -0.032 53.064 53.050 0.077 0.000 0.780 158 N CB 0.169 38.689 38.487 0.055 0.000 1.082 158 N HN 0.906 nan 8.380 nan 0.000 0.505 159 H N 0.820 119.877 119.070 -0.022 0.000 2.658 159 H HA 0.675 5.231 4.556 0.001 0.000 0.337 159 H C -0.518 174.791 175.328 -0.031 0.000 1.009 159 H CA -0.256 55.772 56.048 -0.034 0.000 1.231 159 H CB 1.457 31.148 29.762 -0.119 0.000 1.508 159 H HN 0.218 nan 8.280 nan 0.000 0.517 160 G N 4.184 112.909 108.800 -0.126 0.000 2.339 160 G HA2 0.523 4.483 3.960 0.001 0.000 0.287 160 G HA3 0.523 4.483 3.960 0.001 0.000 0.287 160 G C -0.406 174.228 174.900 -0.443 0.000 1.163 160 G CA 0.188 45.171 45.100 -0.195 0.000 0.872 160 G HN 0.697 nan 8.290 nan 0.000 0.464 161 V N 0.603 120.303 119.914 -0.357 0.000 3.087 161 V HA 0.866 4.986 4.120 0.001 0.000 0.311 161 V C -1.119 174.889 176.094 -0.144 0.000 1.333 161 V CA -1.294 60.811 62.300 -0.325 0.000 1.054 161 V CB 1.581 33.168 31.823 -0.394 0.000 1.123 161 V HN 0.690 nan 8.190 nan 0.000 0.473 162 L N 0.365 121.527 121.223 -0.102 0.000 2.438 162 L HA 0.767 5.107 4.340 0.001 0.000 0.270 162 L C -0.858 176.036 176.870 0.041 0.000 0.972 162 L CA -0.361 54.468 54.840 -0.019 0.000 0.831 162 L CB 1.997 44.053 42.059 -0.005 0.000 1.273 162 L HN 0.616 nan 8.230 nan 0.000 0.405 163 V N 5.846 125.801 119.914 0.068 0.000 2.389 163 V HA 0.192 4.313 4.120 0.001 0.000 0.264 163 V C 0.817 177.051 176.094 0.234 0.000 1.049 163 V CA 0.029 62.423 62.300 0.158 0.000 0.932 163 V CB 1.106 32.980 31.823 0.086 0.000 1.011 163 V HN 0.657 nan 8.190 nan 0.000 0.475 164 V N 1.947 122.051 119.914 0.316 0.000 3.376 164 V HA 0.845 4.966 4.120 0.001 0.000 0.313 164 V C 0.645 177.009 176.094 0.450 0.000 1.393 164 V CA 0.517 63.045 62.300 0.380 0.000 1.125 164 V CB -0.293 31.754 31.823 0.374 0.000 1.037 164 V HN 1.036 nan 8.190 nan 0.000 0.440 165 G N 0.011 109.067 108.800 0.427 0.000 2.337 165 G HA2 0.478 4.438 3.960 0.001 0.000 0.298 165 G HA3 0.478 4.438 3.960 0.001 0.000 0.298 165 G C -1.540 173.575 174.900 0.359 0.000 1.335 165 G CA -0.092 45.166 45.100 0.264 0.000 0.875 165 G HN 1.162 nan 8.290 nan 0.000 0.579 166 Y N -2.229 118.154 120.300 0.139 0.000 2.689 166 Y HA 0.922 5.473 4.550 0.001 0.000 0.333 166 Y C 0.297 175.960 175.900 -0.395 0.000 1.208 166 Y CA -0.681 57.338 58.100 -0.134 0.000 1.055 166 Y CB 1.191 39.465 38.460 -0.310 0.000 1.304 166 Y HN 2.141 nan 8.280 nan 0.000 0.455 167 G N 0.166 108.592 108.800 -0.623 0.000 2.325 167 G HA2 0.309 4.269 3.960 0.001 0.000 0.295 167 G HA3 0.309 4.269 3.960 0.001 0.000 0.295 167 G C -1.768 172.568 174.900 -0.940 0.000 1.274 167 G CA -1.104 43.620 45.100 -0.627 0.000 0.857 167 G HN 0.753 nan 8.290 nan 0.000 0.499 168 K N 1.041 121.438 120.400 -0.004 0.000 2.371 168 K HA -0.152 4.168 4.320 0.001 0.000 0.242 168 K C 0.207 176.823 176.600 0.027 0.000 1.060 168 K CA 1.093 57.378 56.287 -0.003 0.000 1.136 168 K CB -0.009 32.502 32.500 0.018 0.000 0.721 168 K HN 0.526 nan 8.250 nan 0.000 0.481 169 E N 1.782 121.945 120.200 -0.062 0.000 2.390 169 E HA 0.155 4.506 4.350 0.001 0.000 0.261 169 E C -0.389 176.158 176.600 -0.087 0.000 1.076 169 E CA -0.100 56.198 56.400 -0.171 0.000 0.905 169 E CB 0.433 29.983 29.700 -0.250 0.000 0.984 169 E HN 0.461 nan 8.360 nan 0.000 0.427 170 Y N -1.360 118.845 120.300 -0.159 0.000 2.670 170 Y HA 0.561 5.112 4.550 0.001 0.000 0.334 170 Y C -1.847 173.953 175.900 -0.167 0.000 1.185 170 Y CA -1.765 56.276 58.100 -0.099 0.000 1.053 170 Y CB 0.736 39.223 38.460 0.045 0.000 1.298 170 Y HN 0.457 nan 8.280 nan 0.000 0.459 171 W N 2.424 123.995 121.300 0.451 0.000 2.573 171 W HA 0.658 5.318 4.660 0.001 0.000 0.326 171 W C -0.983 175.802 176.519 0.444 0.000 1.049 171 W CA -0.911 56.659 57.345 0.376 0.000 1.220 171 W CB 2.004 31.616 29.460 0.253 0.000 1.373 171 W HN 0.536 nan 8.180 nan 0.000 0.507 172 L N 4.563 126.180 121.223 0.658 0.000 2.261 172 L HA 0.454 4.794 4.340 0.001 0.000 0.289 172 L C -0.714 176.400 176.870 0.407 0.000 1.059 172 L CA -0.512 54.607 54.840 0.465 0.000 0.816 172 L CB 0.229 42.526 42.059 0.396 0.000 1.191 172 L HN 0.167 nan 8.230 nan 0.000 0.431 173 V N 5.388 125.496 119.914 0.323 0.000 2.417 173 V HA 0.287 4.407 4.120 0.001 0.000 0.291 173 V C 0.105 176.255 176.094 0.093 0.000 1.024 173 V CA -0.841 61.580 62.300 0.201 0.000 0.861 173 V CB 1.735 33.633 31.823 0.124 0.000 0.985 173 V HN 0.607 nan 8.190 nan 0.000 0.436 174 K N 4.029 124.395 120.400 -0.057 0.000 2.276 174 K HA 0.300 4.621 4.320 0.001 0.000 0.285 174 K C -0.197 176.195 176.600 -0.346 0.000 1.062 174 K CA -0.336 55.668 56.287 -0.472 0.000 0.918 174 K CB 0.642 32.918 32.500 -0.373 0.000 1.055 174 K HN 0.720 nan 8.250 nan 0.000 0.477 175 N N 0.709 119.179 118.700 -0.384 0.000 2.604 175 N HA 0.211 4.952 4.740 0.001 0.000 0.297 175 N C -0.683 174.613 175.510 -0.355 0.000 1.266 175 N CA -0.483 52.334 53.050 -0.389 0.000 0.961 175 N CB 1.382 39.562 38.487 -0.510 0.000 1.166 175 N HN 0.523 nan 8.380 nan 0.000 0.601 176 S N -0.636 114.840 115.700 -0.374 0.000 2.835 176 S HA 0.285 4.755 4.470 0.001 0.000 0.248 176 S C -0.654 173.981 174.600 0.058 0.000 1.070 176 S CA -0.667 57.365 58.200 -0.279 0.000 1.090 176 S CB -0.549 62.423 63.200 -0.380 0.000 0.978 176 S HN 0.528 nan 8.310 nan 0.000 0.510 177 W N 2.158 123.416 121.300 -0.070 0.000 2.926 177 W HA 0.635 5.296 4.660 0.001 0.000 0.419 177 W C 1.111 177.779 176.519 0.249 0.000 0.993 177 W CA -0.481 56.927 57.345 0.105 0.000 2.025 177 W CB -0.365 29.063 29.460 -0.055 0.000 1.152 177 W HN 0.760 nan 8.180 nan 0.000 0.659 178 G N -0.380 108.626 108.800 0.344 0.000 2.757 178 G HA2 -0.194 3.766 3.960 0.001 0.000 0.638 178 G HA3 -0.194 3.766 3.960 0.001 0.000 0.638 178 G C 0.302 175.278 174.900 0.126 0.000 1.344 178 G CA 0.053 45.228 45.100 0.124 0.000 0.855 178 G HN 0.607 nan 8.290 nan 0.000 0.537 179 H N -0.996 118.110 119.070 0.059 0.000 2.547 179 H HA 0.290 4.846 4.556 0.001 0.000 0.266 179 H C 2.068 177.451 175.328 0.090 0.000 0.988 179 H CA 1.544 57.646 56.048 0.090 0.000 1.147 179 H CB -0.239 29.558 29.762 0.059 0.000 1.365 179 H HN 0.631 nan 8.280 nan 0.000 0.589 180 N N -0.841 117.909 118.700 0.083 0.000 2.336 180 N HA 0.118 4.859 4.740 0.001 0.000 0.189 180 N C -0.322 175.293 175.510 0.175 0.000 1.113 180 N CA -0.255 52.843 53.050 0.079 0.000 0.858 180 N CB 0.250 38.748 38.487 0.018 0.000 0.970 180 N HN 0.532 nan 8.380 nan 0.000 0.471 181 F N 1.119 121.144 119.950 0.124 0.000 2.422 181 F HA 0.480 5.008 4.527 0.001 0.000 0.333 181 F C 1.263 177.162 175.800 0.166 0.000 1.095 181 F CA -0.157 57.961 58.000 0.197 0.000 1.038 181 F CB 0.559 39.748 39.000 0.316 0.000 1.156 181 F HN 0.086 nan 8.300 nan 0.000 0.483 182 G N 5.042 113.284 108.800 -0.931 0.000 2.652 182 G HA2 -0.325 3.636 3.960 0.001 0.000 0.318 182 G HA3 -0.325 3.636 3.960 0.001 0.000 0.318 182 G C -0.432 174.326 174.900 -0.236 0.000 1.295 182 G CA 0.633 45.377 45.100 -0.592 0.000 0.999 182 G HN 1.035 nan 8.290 nan 0.000 0.548 183 E N 1.184 121.357 120.200 -0.044 0.000 2.028 183 E HA 0.523 4.873 4.350 0.001 0.000 0.266 183 E C 0.429 177.093 176.600 0.106 0.000 0.962 183 E CA 0.029 56.426 56.400 -0.004 0.000 0.784 183 E CB 0.533 30.224 29.700 -0.014 0.000 1.114 183 E HN 1.814 nan 8.360 nan 0.000 0.414 184 K N 2.311 122.766 120.400 0.091 0.000 3.096 184 K HA -0.211 4.109 4.320 0.001 0.000 0.266 184 K C 0.972 177.745 176.600 0.289 0.000 1.043 184 K CA 1.516 57.895 56.287 0.152 0.000 0.758 184 K CB -2.810 29.760 32.500 0.116 0.000 1.260 184 K HN 1.625 nan 8.250 nan 0.000 0.481 185 G N -3.292 105.664 108.800 0.259 0.000 2.199 185 G HA2 -0.196 3.765 3.960 0.001 0.000 0.254 185 G HA3 -0.196 3.765 3.960 0.001 0.000 0.254 185 G C 0.346 175.351 174.900 0.174 0.000 0.982 185 G CA 0.715 45.964 45.100 0.248 0.000 0.632 185 G HN 1.472 nan 8.290 nan 0.000 0.529 186 Y N -0.407 119.985 120.300 0.154 0.000 2.568 186 Y HA 0.831 5.381 4.550 0.001 0.000 0.327 186 Y C 0.519 176.473 175.900 0.090 0.000 1.163 186 Y CA -1.009 57.164 58.100 0.123 0.000 1.219 186 Y CB 1.572 40.077 38.460 0.075 0.000 1.308 186 Y HN 0.281 nan 8.280 nan 0.000 0.503 187 I N 0.926 121.594 120.570 0.163 0.000 2.692 187 I HA 0.459 4.630 4.170 0.001 0.000 0.293 187 I C -1.478 174.586 176.117 -0.088 0.000 1.200 187 I CA -0.855 60.327 61.300 -0.198 0.000 1.036 187 I CB 1.524 39.151 38.000 -0.621 0.000 1.258 187 I HN 0.611 nan 8.210 nan 0.000 0.421 188 R N 7.741 128.177 120.500 -0.106 0.000 2.207 188 R HA 0.591 4.931 4.340 0.001 0.000 0.334 188 R C -0.953 175.421 176.300 0.123 0.000 1.013 188 R CA -0.442 55.656 56.100 -0.002 0.000 0.858 188 R CB 1.459 31.588 30.300 -0.286 0.000 1.094 188 R HN 0.557 nan 8.270 nan 0.000 0.457 189 M N 1.929 121.712 119.600 0.306 0.000 2.404 189 M HA 0.374 4.855 4.480 0.001 0.000 0.338 189 M C 0.246 176.831 176.300 0.475 0.000 1.150 189 M CA -0.845 54.713 55.300 0.430 0.000 1.016 189 M CB 2.044 34.923 32.600 0.465 0.000 1.672 189 M HN 0.643 nan 8.290 nan 0.000 0.448 190 A N 3.085 126.159 122.820 0.425 0.000 2.598 190 A HA 0.070 4.391 4.320 0.001 0.000 0.239 190 A C -0.028 177.739 177.584 0.304 0.000 1.032 190 A CA 0.649 52.847 52.037 0.269 0.000 0.760 190 A CB 0.019 19.089 19.000 0.116 0.000 0.946 190 A HN 0.893 nan 8.150 nan 0.000 0.512 191 R N 1.658 122.202 120.500 0.073 0.000 2.637 191 R HA 0.380 4.720 4.340 0.001 0.000 0.291 191 R C -0.017 176.261 176.300 -0.036 0.000 0.963 191 R CA -0.346 55.694 56.100 -0.100 0.000 0.901 191 R CB 0.593 30.498 30.300 -0.658 0.000 1.160 191 R HN 0.999 nan 8.270 nan 0.000 0.457 192 N N 2.095 120.834 118.700 0.064 0.000 2.740 192 N HA -0.156 4.585 4.740 0.001 0.000 0.248 192 N C -0.985 174.552 175.510 0.045 0.000 1.062 192 N CA 0.489 53.562 53.050 0.040 0.000 0.704 192 N CB -0.127 38.326 38.487 -0.057 0.000 0.968 192 N HN 0.384 nan 8.380 nan 0.000 0.547 193 K N 0.828 121.296 120.400 0.113 0.000 3.205 193 K HA 0.308 4.629 4.320 0.001 0.000 0.202 193 K C 0.895 177.596 176.600 0.167 0.000 1.160 193 K CA 0.455 56.803 56.287 0.102 0.000 0.995 193 K CB 0.536 33.091 32.500 0.092 0.000 1.041 193 K HN 0.485 nan 8.250 nan 0.000 0.507 199 H N 0.647 119.799 119.070 0.138 0.000 3.125 199 H HA 0.089 4.645 4.556 0.001 0.000 0.310 199 H C 0.878 176.271 175.328 0.108 0.000 0.980 199 H CA 2.080 58.208 56.048 0.134 0.000 1.422 199 H CB 0.162 30.054 29.762 0.216 0.000 1.432 199 H HN 0.478 nan 8.280 nan 0.000 0.577 200 c N 3.288 121.657 118.600 -0.384 0.000 4.326 200 c HA -0.170 4.401 4.570 0.001 0.000 0.284 200 c C 1.732 175.770 174.090 -0.087 0.000 1.419 200 c CA 1.206 57.375 56.329 -0.267 0.000 1.920 200 c CB -2.371 39.978 42.510 -0.268 0.000 1.306 200 c HN 1.499 nan 8.230 nan 0.000 0.786 201 G N -0.244 108.519 108.800 -0.062 0.000 2.225 201 G HA2 -0.360 3.600 3.960 0.001 0.000 0.267 201 G HA3 -0.360 3.600 3.960 0.001 0.000 0.267 201 G C 0.611 175.428 174.900 -0.140 0.000 1.024 201 G CA 0.562 45.605 45.100 -0.095 0.000 0.784 201 G HN 1.009 nan 8.290 nan 0.000 0.507 202 I N -0.479 120.029 120.570 -0.103 0.000 2.423 202 I HA 0.007 4.177 4.170 0.001 0.000 0.254 202 I C 2.374 178.326 176.117 -0.276 0.000 1.151 202 I CA 2.077 63.280 61.300 -0.162 0.000 1.421 202 I CB 0.025 37.934 38.000 -0.152 0.000 1.079 202 I HN 0.412 nan 8.210 nan 0.000 0.431 203 A N -1.207 121.439 122.820 -0.291 0.000 2.460 203 A HA 0.191 4.512 4.320 0.001 0.000 0.258 203 A C 1.972 179.250 177.584 -0.512 0.000 1.300 203 A CA 0.216 52.051 52.037 -0.337 0.000 0.913 203 A CB -0.172 18.687 19.000 -0.234 0.000 1.031 203 A HN 0.357 nan 8.150 nan 0.000 0.512 204 S N -0.262 115.034 115.700 -0.673 0.000 2.355 204 S HA 0.041 4.511 4.470 0.001 0.000 0.222 204 S C 0.057 173.913 174.600 -1.240 0.000 1.031 204 S CA 1.121 58.501 58.200 -1.366 0.000 0.993 204 S CB -0.247 62.260 63.200 -1.155 0.000 0.859 204 S HN 0.552 nan 8.310 nan 0.000 0.453 205 F N 1.378 121.217 119.950 -0.185 0.000 2.564 205 F HA 0.436 4.963 4.527 0.001 0.000 0.329 205 F C -2.954 172.823 175.800 -0.038 0.000 1.458 205 F CA -2.621 55.345 58.000 -0.057 0.000 1.117 205 F CB 0.453 39.458 39.000 0.007 0.000 1.383 205 F HN -0.063 nan 8.300 nan 0.000 0.571 206 P HA 0.432 nan 4.420 nan 0.000 0.278 206 P C -0.366 177.007 177.300 0.122 0.000 1.238 206 P CA -0.216 62.918 63.100 0.056 0.000 0.794 206 P CB 1.603 33.295 31.700 -0.013 0.000 0.955 207 S N 1.150 116.948 115.700 0.164 0.000 2.552 207 S HA 0.766 5.237 4.470 0.001 0.000 0.272 207 S C -1.663 173.077 174.600 0.232 0.000 1.150 207 S CA -0.820 57.473 58.200 0.155 0.000 0.849 207 S CB 0.946 64.269 63.200 0.204 0.000 1.113 207 S HN 0.500 nan 8.310 nan 0.000 0.458 208 Y N -1.285 119.042 120.300 0.046 0.000 2.571 208 Y HA 0.908 5.458 4.550 0.001 0.000 0.341 208 Y C -3.392 172.268 175.900 -0.400 0.000 1.076 208 Y CA -2.411 55.607 58.100 -0.137 0.000 1.029 208 Y CB 1.084 39.495 38.460 -0.083 0.000 1.308 208 Y HN 0.601 nan 8.280 nan 0.000 0.461 209 P HA 0.388 nan 4.420 nan 0.000 0.283 209 P C -1.362 175.877 177.300 -0.102 0.000 1.278 209 P CA -0.388 62.389 63.100 -0.537 0.000 0.834 209 P CB 2.268 33.510 31.700 -0.763 0.000 1.150 210 E N 0.620 120.767 120.200 -0.088 0.000 2.274 210 E HA 0.370 4.721 4.350 0.001 0.000 0.269 210 E C -0.171 176.413 176.600 -0.028 0.000 0.891 210 E CA -0.621 55.772 56.400 -0.012 0.000 0.784 210 E CB 1.735 31.449 29.700 0.023 0.000 1.225 210 E HN 0.369 nan 8.360 nan 0.000 0.412 211 I N 0.000 120.559 120.570 -0.019 0.000 2.984 211 I HA 0.000 4.170 4.170 0.001 0.000 0.288 211 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 211 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494