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 2hxz_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 0.000 176.911 176.870 0.069 0.000 1.165 1 L CA 0.000 54.879 54.840 0.065 0.000 0.813 1 L CB 0.000 42.109 42.059 0.084 0.000 0.961 2 P HA 0.153 nan 4.420 nan 0.000 0.269 2 P C -0.187 177.172 177.300 0.099 0.000 1.209 2 P CA -0.262 62.853 63.100 0.025 0.000 0.776 2 P CB 0.707 32.366 31.700 -0.067 0.000 0.876 3 D N -0.452 119.966 120.400 0.031 0.000 2.178 3 D HA -0.030 4.610 4.640 0.000 0.000 0.202 3 D C 0.090 176.419 176.300 0.048 0.000 0.974 3 D CA 1.335 55.366 54.000 0.053 0.000 0.841 3 D CB 0.207 40.996 40.800 -0.018 0.000 0.953 3 D HN 0.253 nan 8.370 nan 0.000 0.478 4 S N -0.715 114.889 115.700 -0.160 0.000 2.549 4 S HA 0.583 5.054 4.470 0.000 0.000 0.280 4 S C -0.602 173.626 174.600 -0.620 0.000 1.109 4 S CA -0.755 57.203 58.200 -0.405 0.000 0.905 4 S CB 3.129 66.179 63.200 -0.249 0.000 1.081 4 S HN -0.194 nan 8.310 nan 0.000 0.477 5 V N 2.042 121.413 119.914 -0.904 0.000 2.841 5 V HA 0.659 4.780 4.120 0.000 0.000 0.310 5 V C -1.474 174.335 176.094 -0.475 0.000 1.090 5 V CA -0.649 61.202 62.300 -0.748 0.000 0.930 5 V CB 2.268 33.555 31.823 -0.893 0.000 1.014 5 V HN 0.906 nan 8.190 nan 0.000 0.425 6 D N 1.917 122.071 120.400 -0.409 0.000 2.365 6 D HA 0.243 4.883 4.640 0.000 0.000 0.235 6 D C -0.100 176.081 176.300 -0.198 0.000 1.368 6 D CA -0.437 53.445 54.000 -0.198 0.000 1.001 6 D CB 0.966 41.689 40.800 -0.130 0.000 1.364 6 D HN 0.472 nan 8.370 nan 0.000 0.577 7 W N 2.534 123.827 121.300 -0.013 0.000 2.611 7 W HA 0.051 4.712 4.660 0.000 0.000 0.251 7 W C 2.126 178.649 176.519 0.008 0.000 1.265 7 W CA 0.030 57.377 57.345 0.003 0.000 1.295 7 W CB 0.194 29.672 29.460 0.030 0.000 1.129 7 W HN 0.295 nan 8.180 nan 0.000 0.630 8 R N 0.381 120.981 120.500 0.167 0.000 2.096 8 R HA -0.144 4.197 4.340 0.000 0.000 0.235 8 R C 1.668 177.997 176.300 0.048 0.000 1.127 8 R CA 1.518 57.675 56.100 0.095 0.000 0.968 8 R CB -0.415 29.889 30.300 0.007 0.000 0.861 8 R HN 0.322 nan 8.270 nan 0.000 0.440 9 E N 0.367 120.563 120.200 -0.006 0.000 2.265 9 E HA -0.157 4.194 4.350 0.000 0.000 0.196 9 E C 1.108 177.702 176.600 -0.010 0.000 0.996 9 E CA 0.869 57.248 56.400 -0.035 0.000 0.832 9 E CB 0.157 29.802 29.700 -0.091 0.000 0.756 9 E HN 0.010 nan 8.360 nan 0.000 0.491 10 K N -0.531 119.889 120.400 0.035 0.000 2.387 10 K HA 0.124 4.444 4.320 0.000 0.000 0.198 10 K C 0.546 177.224 176.600 0.130 0.000 1.022 10 K CA 0.425 56.766 56.287 0.089 0.000 1.128 10 K CB 0.613 33.211 32.500 0.162 0.000 0.853 10 K HN 0.182 nan 8.250 nan 0.000 0.523 11 G N -0.020 108.845 108.800 0.109 0.000 2.249 11 G HA2 -0.302 3.659 3.960 0.000 0.000 0.273 11 G HA3 -0.302 3.659 3.960 0.000 0.000 0.273 11 G C 0.744 175.715 174.900 0.118 0.000 1.036 11 G CA 0.516 45.674 45.100 0.097 0.000 0.824 11 G HN 0.409 nan 8.290 nan 0.000 0.504 12 C N -0.397 119.005 119.300 0.169 0.000 2.906 12 C HA 0.509 4.969 4.460 0.000 0.000 0.274 12 C C 1.082 176.139 174.990 0.112 0.000 1.257 12 C CA 0.028 59.130 59.018 0.140 0.000 1.695 12 C CB -0.400 27.452 27.740 0.187 0.000 1.958 12 C HN 0.423 nan 8.230 nan 0.000 0.619 13 V N 1.833 121.831 119.914 0.140 0.000 2.487 13 V HA 0.424 4.545 4.120 0.000 0.000 0.298 13 V C 0.532 176.703 176.094 0.128 0.000 1.028 13 V CA -0.263 62.124 62.300 0.146 0.000 0.860 13 V CB 1.706 33.659 31.823 0.216 0.000 0.991 13 V HN 0.447 nan 8.190 nan 0.000 0.427 14 T N 1.209 115.827 114.554 0.106 0.000 2.788 14 T HA 0.436 4.786 4.350 0.000 0.000 0.280 14 T C 0.199 174.963 174.700 0.106 0.000 0.984 14 T CA -0.682 61.472 62.100 0.091 0.000 0.972 14 T CB 0.660 69.571 68.868 0.072 0.000 1.039 14 T HN 0.877 nan 8.240 nan 0.000 0.530 15 E N 0.180 120.432 120.200 0.087 0.000 2.437 15 E HA 0.261 4.611 4.350 0.000 0.000 0.263 15 E C -0.580 176.061 176.600 0.068 0.000 1.030 15 E CA -0.930 55.522 56.400 0.087 0.000 0.934 15 E CB 0.189 29.926 29.700 0.062 0.000 0.943 15 E HN 0.391 nan 8.360 nan 0.000 0.444 16 V N 3.353 123.311 119.914 0.073 0.000 2.585 16 V HA -0.001 4.119 4.120 0.000 0.000 0.296 16 V C 0.515 176.603 176.094 -0.009 0.000 1.035 16 V CA 0.057 62.356 62.300 -0.001 0.000 1.084 16 V CB 0.381 32.218 31.823 0.023 0.000 0.953 16 V HN 0.609 nan 8.190 nan 0.000 0.483 17 K N 3.576 123.890 120.400 -0.142 0.000 2.132 17 K HA 0.421 4.741 4.320 0.000 0.000 0.241 17 K C -0.797 175.643 176.600 -0.267 0.000 1.000 17 K CA -0.695 55.447 56.287 -0.242 0.000 0.911 17 K CB 1.334 33.519 32.500 -0.525 0.000 1.093 17 K HN 0.611 nan 8.250 nan 0.000 0.460 18 Y N 1.872 121.969 120.300 -0.339 0.000 2.376 18 Y HA 0.082 4.633 4.550 0.000 0.000 0.326 18 Y C 1.211 177.000 175.900 -0.186 0.000 0.970 18 Y CA -0.361 57.634 58.100 -0.176 0.000 1.248 18 Y CB 1.023 39.482 38.460 -0.002 0.000 1.117 18 Y HN 0.622 nan 8.280 nan 0.000 0.476 19 Q N 4.517 123.917 119.800 -0.666 0.000 2.311 19 Q HA 0.253 4.594 4.340 0.000 0.000 0.203 19 Q C 1.250 177.151 176.000 -0.166 0.000 0.954 19 Q CA 0.765 56.397 55.803 -0.285 0.000 0.885 19 Q CB 0.140 28.821 28.738 -0.095 0.000 0.963 19 Q HN 0.945 nan 8.270 nan 0.000 0.471 20 G N 1.248 109.523 108.800 -0.875 0.000 2.574 20 G HA2 -0.383 3.577 3.960 0.000 0.000 0.286 20 G HA3 -0.383 3.577 3.960 0.000 0.000 0.286 20 G C 0.533 175.318 174.900 -0.192 0.000 1.212 20 G CA 0.375 45.143 45.100 -0.554 0.000 0.979 20 G HN 0.370 nan 8.290 nan 0.000 0.557 21 S N -0.568 115.099 115.700 -0.056 0.000 2.603 21 S HA 0.225 4.695 4.470 0.000 0.000 0.220 21 S C 0.914 175.509 174.600 -0.008 0.000 0.967 21 S CA 0.749 58.926 58.200 -0.037 0.000 0.920 21 S CB -0.406 62.784 63.200 -0.017 0.000 0.773 21 S HN 1.007 nan 8.310 nan 0.000 0.529 22 c N 2.213 120.836 118.600 0.038 0.000 2.341 22 c HA 0.710 5.280 4.570 0.000 0.000 0.338 22 c C 1.293 175.464 174.090 0.134 0.000 1.257 22 c CA -0.924 55.458 56.329 0.088 0.000 1.883 22 c CB -0.131 42.446 42.510 0.113 0.000 2.334 22 c HN 0.442 nan 8.230 nan 0.000 0.524 23 G N 4.348 113.229 108.800 0.134 0.000 3.213 23 G HA2 0.447 4.407 3.960 0.000 0.000 0.263 23 G HA3 0.447 4.407 3.960 0.000 0.000 0.263 23 G C 0.609 175.681 174.900 0.287 0.000 0.829 23 G CA 0.441 45.650 45.100 0.182 0.000 1.983 23 G HN 1.342 nan 8.290 nan 0.000 0.616 24 A N 0.436 123.381 122.820 0.207 0.000 2.535 24 A HA 0.229 4.550 4.320 0.000 0.000 0.273 24 A C 2.131 179.619 177.584 -0.161 0.000 1.267 24 A CA 0.529 52.515 52.037 -0.084 0.000 0.940 24 A CB -0.727 18.232 19.000 -0.069 0.000 1.101 24 A HN 0.943 nan 8.150 nan 0.000 0.521 25 C N -1.058 118.321 119.300 0.132 0.000 2.403 25 C HA -0.169 4.292 4.460 0.000 0.000 0.277 25 C C 2.490 177.442 174.990 -0.063 0.000 1.248 25 C CA 0.908 59.986 59.018 0.100 0.000 1.762 25 C CB -1.942 25.883 27.740 0.143 0.000 2.014 25 C HN 0.859 nan 8.230 nan 0.000 0.486 26 W N 2.519 123.752 121.300 -0.111 0.000 2.363 26 W HA 0.041 4.701 4.660 0.001 0.000 0.296 26 W C 2.192 178.558 176.519 -0.255 0.000 1.212 26 W CA 1.385 58.609 57.345 -0.202 0.000 1.260 26 W CB -1.523 27.810 29.460 -0.212 0.000 1.131 26 W HN 0.476 nan 8.180 nan 0.000 0.530 27 A N 0.780 122.841 122.820 -1.265 0.000 1.897 27 A HA -0.040 4.281 4.320 0.000 0.000 0.215 27 A C 1.875 178.978 177.584 -0.802 0.000 1.181 27 A CA 1.304 52.575 52.037 -1.276 0.000 0.620 27 A CB -1.328 16.665 19.000 -1.679 0.000 0.821 27 A HN 0.173 nan 8.150 nan 0.000 0.443 28 F N 0.160 119.797 119.950 -0.520 0.000 2.146 28 F HA -0.118 4.409 4.527 0.000 0.000 0.298 28 F C 2.958 178.593 175.800 -0.275 0.000 1.096 28 F CA 1.454 59.234 58.000 -0.368 0.000 1.275 28 F CB -0.598 38.192 39.000 -0.349 0.000 1.008 28 F HN 0.258 nan 8.300 nan 0.000 0.480 29 S N -0.076 115.558 115.700 -0.110 0.000 2.359 29 S HA -0.208 4.262 4.470 0.000 0.000 0.224 29 S C 2.326 176.868 174.600 -0.098 0.000 1.035 29 S CA 1.280 59.410 58.200 -0.116 0.000 1.018 29 S CB -0.599 62.506 63.200 -0.158 0.000 0.876 29 S HN 0.300 nan 8.310 nan 0.000 0.448 30 A N 1.339 124.034 122.820 -0.208 0.000 1.858 30 A HA -0.033 4.287 4.320 0.000 0.000 0.216 30 A C 2.485 180.092 177.584 0.039 0.000 1.190 30 A CA 2.097 54.006 52.037 -0.213 0.000 0.617 30 A CB -1.347 17.327 19.000 -0.543 0.000 0.827 30 A HN 0.994 nan 8.150 nan 0.000 0.443 31 V N -1.629 118.226 119.914 -0.098 0.000 2.407 31 V HA -0.042 4.078 4.120 0.000 0.000 0.248 31 V C 2.341 178.442 176.094 0.011 0.000 1.055 31 V CA 2.070 64.342 62.300 -0.047 0.000 1.049 31 V CB -1.797 29.940 31.823 -0.143 0.000 0.662 31 V HN 0.420 nan 8.190 nan 0.000 0.455 32 G N 0.074 108.880 108.800 0.010 0.000 2.418 32 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 32 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 32 G C 1.736 176.652 174.900 0.028 0.000 1.158 32 G CA 1.271 46.387 45.100 0.026 0.000 0.771 32 G HN 0.898 nan 8.290 nan 0.000 0.545 33 A N 0.213 123.070 122.820 0.062 0.000 1.902 33 A HA 0.097 4.417 4.320 0.000 0.000 0.217 33 A C 2.321 179.901 177.584 -0.006 0.000 1.181 33 A CA 1.585 53.650 52.037 0.046 0.000 0.623 33 A CB -0.374 18.722 19.000 0.160 0.000 0.818 33 A HN 0.395 nan 8.150 nan 0.000 0.443 34 L N -0.039 121.211 121.223 0.044 0.000 2.156 34 L HA -0.025 4.316 4.340 0.000 0.000 0.208 34 L C 2.075 178.939 176.870 -0.010 0.000 1.095 34 L CA 1.899 56.739 54.840 -0.001 0.000 0.770 34 L CB -0.611 41.481 42.059 0.055 0.000 0.914 34 L HN 0.498 nan 8.230 nan 0.000 0.439 35 E N -0.472 119.730 120.200 0.004 0.000 2.085 35 E HA -0.256 4.094 4.350 0.000 0.000 0.194 35 E C 2.187 178.776 176.600 -0.017 0.000 0.994 35 E CA 1.321 57.724 56.400 0.005 0.000 0.801 35 E CB -0.276 29.437 29.700 0.022 0.000 0.743 35 E HN 0.633 nan 8.360 nan 0.000 0.453 36 A N 1.004 123.791 122.820 -0.056 0.000 1.898 36 A HA -0.208 4.112 4.320 0.000 0.000 0.216 36 A C 2.101 179.602 177.584 -0.138 0.000 1.181 36 A CA 1.120 53.085 52.037 -0.120 0.000 0.620 36 A CB -0.260 18.589 19.000 -0.253 0.000 0.819 36 A HN 0.100 nan 8.150 nan 0.000 0.442 37 Q N -0.806 118.917 119.800 -0.129 0.000 2.084 37 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 37 Q C 2.096 178.065 176.000 -0.051 0.000 0.978 37 Q CA 1.351 57.092 55.803 -0.103 0.000 0.844 37 Q CB -0.726 27.958 28.738 -0.090 0.000 0.898 37 Q HN 0.585 nan 8.270 nan 0.000 0.426 38 L N 1.414 122.619 121.223 -0.030 0.000 2.042 38 L HA -0.207 4.134 4.340 0.000 0.000 0.210 38 L C 2.298 179.170 176.870 0.004 0.000 1.076 38 L CA 1.965 56.803 54.840 -0.005 0.000 0.749 38 L CB -0.526 41.538 42.059 0.009 0.000 0.893 38 L HN 0.033 nan 8.230 nan 0.000 0.432 39 K N -0.250 120.152 120.400 0.003 0.000 2.026 39 K HA -0.142 4.178 4.320 0.000 0.000 0.208 39 K C 1.989 178.603 176.600 0.023 0.000 1.048 39 K CA 1.938 58.237 56.287 0.021 0.000 0.929 39 K CB -0.657 31.864 32.500 0.034 0.000 0.713 39 K HN 0.428 nan 8.250 nan 0.000 0.439 40 L N 0.395 121.620 121.223 0.004 0.000 2.131 40 L HA -0.158 4.182 4.340 0.000 0.000 0.210 40 L C 2.613 179.493 176.870 0.017 0.000 1.092 40 L CA 1.638 56.487 54.840 0.016 0.000 0.759 40 L CB -0.373 41.673 42.059 -0.022 0.000 0.903 40 L HN 0.268 nan 8.230 nan 0.000 0.435 41 K N -0.265 120.139 120.400 0.006 0.000 2.067 41 K HA -0.109 4.211 4.320 0.000 0.000 0.203 41 K C 1.972 178.582 176.600 0.016 0.000 1.048 41 K CA 1.673 57.966 56.287 0.010 0.000 0.954 41 K CB 0.116 32.618 32.500 0.004 0.000 0.737 41 K HN 0.313 nan 8.250 nan 0.000 0.444 42 T N -4.195 110.370 114.554 0.018 0.000 3.001 42 T HA 0.251 4.601 4.350 0.000 0.000 0.251 42 T C 1.329 176.044 174.700 0.025 0.000 1.040 42 T CA 0.453 62.566 62.100 0.021 0.000 0.985 42 T CB 0.636 69.517 68.868 0.022 0.000 1.011 42 T HN 0.378 nan 8.240 nan 0.000 0.509 43 G N 1.592 110.409 108.800 0.029 0.000 2.179 43 G HA2 -0.250 3.711 3.960 0.000 0.000 0.260 43 G HA3 -0.250 3.711 3.960 0.000 0.000 0.260 43 G C -0.087 174.834 174.900 0.034 0.000 0.977 43 G CA 0.312 45.432 45.100 0.033 0.000 0.641 43 G HN 0.687 nan 8.290 nan 0.000 0.533 44 K N -0.269 120.151 120.400 0.033 0.000 2.182 44 K HA 0.662 4.982 4.320 0.000 0.000 0.262 44 K C -0.628 175.994 176.600 0.037 0.000 0.957 44 K CA -1.016 55.292 56.287 0.035 0.000 0.842 44 K CB 2.192 34.712 32.500 0.034 0.000 1.099 44 K HN 0.072 nan 8.250 nan 0.000 0.438 45 L N 4.115 125.363 121.223 0.041 0.000 2.255 45 L HA 0.315 4.656 4.340 0.000 0.000 0.289 45 L C -1.298 175.598 176.870 0.045 0.000 1.046 45 L CA -0.333 54.534 54.840 0.044 0.000 0.816 45 L CB 1.147 43.237 42.059 0.051 0.000 1.197 45 L HN 0.344 nan 8.230 nan 0.000 0.427 46 V N 3.793 123.733 119.914 0.044 0.000 2.577 46 V HA 0.427 4.547 4.120 0.000 0.000 0.303 46 V C 0.200 176.322 176.094 0.048 0.000 1.042 46 V CA -0.734 61.595 62.300 0.048 0.000 0.872 46 V CB 1.820 33.673 31.823 0.050 0.000 0.998 46 V HN 0.762 nan 8.190 nan 0.000 0.423 47 S N 5.448 121.179 115.700 0.051 0.000 2.533 47 S HA 0.474 4.944 4.470 0.000 0.000 0.282 47 S C -0.085 174.541 174.600 0.043 0.000 1.304 47 S CA -0.189 58.041 58.200 0.051 0.000 1.063 47 S CB 0.095 63.332 63.200 0.062 0.000 0.881 47 S HN 0.460 nan 8.310 nan 0.000 0.493 48 L N 1.988 123.225 121.223 0.023 0.000 2.358 48 L HA 0.473 4.813 4.340 0.000 0.000 0.268 48 L C 0.734 177.575 176.870 -0.048 0.000 1.032 48 L CA -0.685 54.159 54.840 0.008 0.000 0.805 48 L CB 1.197 43.260 42.059 0.006 0.000 1.253 48 L HN 0.497 nan 8.230 nan 0.000 0.452 49 S N 0.429 116.091 115.700 -0.065 0.000 2.411 49 S HA 0.296 4.766 4.470 0.000 0.000 0.304 49 S C 0.950 175.355 174.600 -0.325 0.000 1.098 49 S CA -0.200 57.909 58.200 -0.152 0.000 1.068 49 S CB 0.806 63.924 63.200 -0.137 0.000 1.032 49 S HN 0.676 nan 8.310 nan 0.000 0.511 50 A N 4.454 127.000 122.820 -0.456 0.000 1.933 50 A HA -0.125 4.195 4.320 0.000 0.000 0.218 50 A C 2.077 179.313 177.584 -0.581 0.000 1.175 50 A CA 1.773 53.352 52.037 -0.764 0.000 0.628 50 A CB -0.731 17.319 19.000 -1.583 0.000 0.814 50 A HN 0.764 nan 8.150 nan 0.000 0.444 51 Q N 0.403 119.990 119.800 -0.354 0.000 2.084 51 Q HA -0.193 4.148 4.340 0.000 0.000 0.202 51 Q C 2.021 177.644 176.000 -0.628 0.000 0.978 51 Q CA 1.940 57.553 55.803 -0.318 0.000 0.844 51 Q CB -0.422 28.221 28.738 -0.158 0.000 0.898 51 Q HN 0.668 nan 8.270 nan 0.000 0.426 52 N N -0.196 117.915 118.700 -0.982 0.000 2.091 52 N HA -0.185 4.555 4.740 0.000 0.000 0.193 52 N C 1.564 176.783 175.510 -0.485 0.000 1.021 52 N CA 1.685 54.217 53.050 -0.864 0.000 0.862 52 N CB -0.290 37.908 38.487 -0.482 0.000 1.018 52 N HN 0.376 nan 8.380 nan 0.000 0.429 53 L N -0.282 120.652 121.223 -0.482 0.000 2.027 53 L HA -0.110 4.230 4.340 0.000 0.000 0.206 53 L C 2.450 179.118 176.870 -0.337 0.000 1.074 53 L CA 0.711 55.258 54.840 -0.488 0.000 0.745 53 L CB -0.610 41.110 42.059 -0.565 0.000 0.898 53 L HN -0.024 nan 8.230 nan 0.000 0.433 54 V N 0.223 119.919 119.914 -0.364 0.000 2.282 54 V HA -0.338 3.782 4.120 0.000 0.000 0.249 54 V C 2.045 178.121 176.094 -0.030 0.000 1.057 54 V CA 2.168 64.405 62.300 -0.104 0.000 1.032 54 V CB -0.528 31.219 31.823 -0.126 0.000 0.645 54 V HN 0.474 nan 8.190 nan 0.000 0.447 55 D N -1.442 118.899 120.400 -0.098 0.000 2.213 55 D HA -0.044 4.596 4.640 0.000 0.000 0.205 55 D C 1.883 178.163 176.300 -0.033 0.000 0.961 55 D CA 1.405 55.396 54.000 -0.014 0.000 0.853 55 D CB -0.046 40.805 40.800 0.085 0.000 0.967 55 D HN 0.516 nan 8.370 nan 0.000 0.496 56 c N -0.713 117.781 118.600 -0.177 0.000 2.800 56 c HA 0.205 4.775 4.570 0.000 0.000 0.379 56 c C 1.460 175.263 174.090 -0.479 0.000 1.304 56 c CA -0.506 55.668 56.329 -0.257 0.000 1.960 56 c CB -0.081 42.264 42.510 -0.275 0.000 2.599 56 c HN 0.118 nan 8.230 nan 0.000 0.578 57 S N 2.118 117.399 115.700 -0.698 0.000 3.869 57 S HA 0.292 4.763 4.470 0.000 0.000 0.241 57 S C 0.745 175.322 174.600 -0.038 0.000 1.363 57 S CA 0.233 58.119 58.200 -0.523 0.000 0.894 57 S CB -0.568 62.291 63.200 -0.570 0.000 1.519 57 S HN 0.730 nan 8.310 nan 0.000 0.470 58 T N 1.762 116.387 114.554 0.118 0.000 2.292 58 T HA 0.392 4.742 4.350 0.000 0.000 0.205 58 T C 1.101 175.855 174.700 0.090 0.000 0.863 58 T CA -0.305 61.838 62.100 0.072 0.000 1.243 58 T CB -0.419 68.476 68.868 0.045 0.000 3.036 58 T HN 0.303 nan 8.240 nan 0.000 0.446 59 E N 0.906 121.131 120.200 0.041 0.000 2.153 59 E HA -0.046 4.305 4.350 0.000 0.000 0.194 59 E C 2.081 178.666 176.600 -0.025 0.000 0.988 59 E CA 1.057 57.457 56.400 -0.000 0.000 0.811 59 E CB -0.258 29.437 29.700 -0.009 0.000 0.746 59 E HN 0.667 nan 8.360 nan 0.000 0.466 60 K N -0.005 120.360 120.400 -0.057 0.000 2.211 60 K HA -0.163 4.157 4.320 0.000 0.000 0.204 60 K C 0.676 177.011 176.600 -0.440 0.000 1.047 60 K CA 1.170 57.297 56.287 -0.266 0.000 0.935 60 K CB -0.026 32.240 32.500 -0.389 0.000 0.728 60 K HN 0.218 nan 8.250 nan 0.000 0.452 61 Y N -0.431 119.888 120.300 0.031 0.000 2.485 61 Y HA 0.270 4.820 4.550 0.000 0.000 0.260 61 Y C 1.174 177.108 175.900 0.057 0.000 1.173 61 Y CA 0.141 58.270 58.100 0.049 0.000 1.252 61 Y CB 0.930 39.418 38.460 0.047 0.000 1.123 61 Y HN 0.271 nan 8.280 nan 0.000 0.524 62 G N 0.576 109.433 108.800 0.096 0.000 2.153 62 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 62 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 62 G C -0.122 174.726 174.900 -0.086 0.000 0.994 62 G CA 0.054 45.206 45.100 0.087 0.000 0.698 62 G HN 0.306 nan 8.290 nan 0.000 0.521 63 N N -0.159 118.440 118.700 -0.169 0.000 2.472 63 N HA 0.601 5.342 4.740 0.000 0.000 0.289 63 N C 0.550 175.878 175.510 -0.304 0.000 1.156 63 N CA -0.447 52.331 53.050 -0.454 0.000 0.940 63 N CB 1.213 39.354 38.487 -0.578 0.000 1.200 63 N HN 0.257 nan 8.380 nan 0.000 0.511 64 K N 0.443 120.622 120.400 -0.368 0.000 2.826 64 K HA 0.268 4.588 4.320 0.000 0.000 0.206 64 K C 0.737 177.298 176.600 -0.065 0.000 1.116 64 K CA -0.338 55.843 56.287 -0.178 0.000 1.045 64 K CB 0.567 32.960 32.500 -0.179 0.000 0.758 64 K HN 0.808 nan 8.250 nan 0.000 0.465 65 G N 1.272 110.097 108.800 0.042 0.000 2.629 65 G HA2 -0.409 3.551 3.960 0.000 0.000 0.313 65 G HA3 -0.409 3.551 3.960 0.000 0.000 0.313 65 G C 1.079 176.156 174.900 0.295 0.000 1.217 65 G CA 0.569 45.809 45.100 0.234 0.000 0.994 65 G HN 0.384 nan 8.290 nan 0.000 0.549 66 c N 1.655 120.349 118.600 0.157 0.000 2.466 66 c HA 0.136 4.706 4.570 0.000 0.000 0.283 66 c C 2.194 176.350 174.090 0.111 0.000 1.472 66 c CA 1.078 57.493 56.329 0.143 0.000 1.765 66 c CB -1.643 40.909 42.510 0.070 0.000 1.724 66 c HN 0.575 nan 8.230 nan 0.000 0.560 67 N N 0.164 118.899 118.700 0.057 0.000 2.270 67 N HA 0.272 5.012 4.740 0.000 0.000 0.198 67 N C 0.622 176.088 175.510 -0.073 0.000 1.117 67 N CA 0.588 53.633 53.050 -0.007 0.000 0.845 67 N CB 0.509 38.972 38.487 -0.040 0.000 0.980 67 N HN 0.616 nan 8.380 nan 0.000 0.486 68 G N -0.688 108.067 108.800 -0.076 0.000 2.392 68 G HA2 0.278 4.239 3.960 0.000 0.000 0.677 68 G HA3 0.278 4.239 3.960 0.000 0.000 0.677 68 G C -0.748 173.505 174.900 -1.077 0.000 1.334 68 G CA -0.637 44.254 45.100 -0.349 0.000 0.961 68 G HN 0.381 nan 8.290 nan 0.000 0.616 69 G N -1.570 106.193 108.800 -1.728 0.000 2.428 69 G HA2 0.735 4.696 3.960 0.000 0.000 0.304 69 G HA3 0.735 4.696 3.960 0.000 0.000 0.304 69 G C -1.833 172.226 174.900 -1.402 0.000 1.303 69 G CA -0.492 43.307 45.100 -2.169 0.000 0.825 69 G HN 1.127 nan 8.290 nan 0.000 0.484 70 F N -0.038 119.560 119.950 -0.585 0.000 2.520 70 F HA 0.595 5.123 4.527 0.000 0.000 0.322 70 F C 1.298 176.982 175.800 -0.193 0.000 1.103 70 F CA -0.990 56.885 58.000 -0.209 0.000 0.926 70 F CB 2.292 41.249 39.000 -0.071 0.000 1.154 70 F HN 0.298 nan 8.300 nan 0.000 0.453 71 M N 0.468 119.984 119.600 -0.140 0.000 2.175 71 M HA -0.107 4.373 4.480 0.000 0.000 0.264 71 M C 2.227 178.013 176.300 -0.857 0.000 1.063 71 M CA 1.975 56.961 55.300 -0.523 0.000 1.119 71 M CB -0.847 31.418 32.600 -0.559 0.000 1.377 71 M HN 0.793 nan 8.290 nan 0.000 0.415 72 T N -2.324 111.919 114.554 -0.518 0.000 2.652 72 T HA -0.181 4.170 4.350 0.000 0.000 0.267 72 T C 1.900 176.290 174.700 -0.517 0.000 1.039 72 T CA 2.080 63.830 62.100 -0.582 0.000 1.153 72 T CB -1.457 67.312 68.868 -0.165 0.000 0.863 72 T HN 0.543 nan 8.240 nan 0.000 0.428 73 T N 0.121 114.599 114.554 -0.126 0.000 2.995 73 T HA 0.332 4.682 4.350 0.000 0.000 0.269 73 T C 2.263 176.933 174.700 -0.051 0.000 1.091 73 T CA 0.840 62.984 62.100 0.075 0.000 1.128 73 T CB -0.674 68.370 68.868 0.292 0.000 0.891 73 T HN 0.525 nan 8.240 nan 0.000 0.492 74 A N 1.313 124.036 122.820 -0.163 0.000 1.877 74 A HA 0.123 4.443 4.320 0.000 0.000 0.216 74 A C 1.945 179.441 177.584 -0.146 0.000 1.186 74 A CA 1.264 53.197 52.037 -0.172 0.000 0.620 74 A CB -1.072 17.822 19.000 -0.176 0.000 0.822 74 A HN 0.478 nan 8.150 nan 0.000 0.443 75 F N -0.161 119.683 119.950 -0.177 0.000 2.126 75 F HA -0.169 4.358 4.527 0.000 0.000 0.299 75 F C 2.534 178.295 175.800 -0.065 0.000 1.096 75 F CA 1.552 59.449 58.000 -0.171 0.000 1.255 75 F CB -1.130 37.661 39.000 -0.348 0.000 0.997 75 F HN 0.279 nan 8.300 nan 0.000 0.479 76 Q N -0.397 119.486 119.800 0.139 0.000 2.124 76 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 76 Q C 2.152 178.223 176.000 0.119 0.000 0.977 76 Q CA 1.719 57.677 55.803 0.260 0.000 0.850 76 Q CB -0.902 28.077 28.738 0.402 0.000 0.901 76 Q HN 0.553 nan 8.270 nan 0.000 0.429 77 Y N -0.084 120.002 120.300 -0.357 0.000 2.181 77 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 77 Y C 1.676 177.437 175.900 -0.232 0.000 1.146 77 Y CA 1.854 59.584 58.100 -0.617 0.000 1.164 77 Y CB -0.226 37.622 38.460 -1.020 0.000 0.982 77 Y HN 0.158 nan 8.280 nan 0.000 0.515 78 I N -0.026 120.404 120.570 -0.234 0.000 2.226 78 I HA -0.322 3.849 4.170 0.000 0.000 0.245 78 I C 2.283 178.264 176.117 -0.225 0.000 1.100 78 I CA 1.553 62.693 61.300 -0.266 0.000 1.374 78 I CB -0.416 37.587 38.000 0.005 0.000 1.057 78 I HN 0.274 nan 8.210 nan 0.000 0.413 79 I N 0.629 121.149 120.570 -0.083 0.000 2.113 79 I HA -0.303 3.867 4.170 0.000 0.000 0.238 79 I C 2.178 178.248 176.117 -0.078 0.000 1.070 79 I CA 1.498 62.777 61.300 -0.034 0.000 1.332 79 I CB -0.541 37.496 38.000 0.061 0.000 1.044 79 I HN 0.194 nan 8.210 nan 0.000 0.402 80 D N 0.649 121.010 120.400 -0.064 0.000 2.104 80 D HA -0.222 4.418 4.640 0.000 0.000 0.194 80 D C 1.859 178.068 176.300 -0.152 0.000 0.994 80 D CA 1.450 55.428 54.000 -0.038 0.000 0.830 80 D CB -0.573 40.293 40.800 0.109 0.000 0.959 80 D HN 0.237 nan 8.370 nan 0.000 0.452 81 N N 0.448 118.911 118.700 -0.395 0.000 2.512 81 N HA -0.097 4.643 4.740 0.000 0.000 0.183 81 N C -0.270 175.036 175.510 -0.339 0.000 1.073 81 N CA 0.303 53.046 53.050 -0.513 0.000 0.911 81 N CB 0.030 37.817 38.487 -1.167 0.000 0.964 81 N HN -0.006 nan 8.380 nan 0.000 0.447 82 K N -1.468 118.797 120.400 -0.227 0.000 3.069 82 K HA -0.168 4.153 4.320 0.000 0.000 0.267 82 K C -0.112 176.437 176.600 -0.086 0.000 1.082 82 K CA 0.485 56.706 56.287 -0.110 0.000 0.782 82 K CB -1.829 30.646 32.500 -0.042 0.000 1.230 82 K HN 0.474 nan 8.250 nan 0.000 0.488 83 G N -0.163 108.525 108.800 -0.187 0.000 2.339 83 G HA2 0.423 4.384 3.960 0.000 0.000 0.302 83 G HA3 0.423 4.384 3.960 0.000 0.000 0.302 83 G C -1.852 172.989 174.900 -0.099 0.000 1.425 83 G CA -0.676 44.396 45.100 -0.047 0.000 0.899 83 G HN 0.134 nan 8.290 nan 0.000 0.619 84 I N 0.163 120.811 120.570 0.129 0.000 2.769 84 I HA 0.481 4.652 4.170 0.000 0.000 0.298 84 I C -1.075 175.236 176.117 0.324 0.000 1.128 84 I CA -1.015 60.419 61.300 0.223 0.000 1.031 84 I CB 2.080 40.149 38.000 0.115 0.000 1.235 84 I HN 0.486 nan 8.210 nan 0.000 0.423 85 D N 4.028 124.664 120.400 0.393 0.000 2.354 85 D HA 0.229 4.870 4.640 0.000 0.000 0.247 85 D C -0.118 176.298 176.300 0.192 0.000 1.138 85 D CA 0.064 54.249 54.000 0.310 0.000 0.958 85 D CB 1.516 42.552 40.800 0.394 0.000 1.144 85 D HN 0.564 nan 8.370 nan 0.000 0.458 86 S N -0.242 115.559 115.700 0.169 0.000 2.579 86 S HA -0.020 4.450 4.470 0.000 0.000 0.275 86 S C 0.912 175.574 174.600 0.105 0.000 1.345 86 S CA -0.477 57.792 58.200 0.115 0.000 1.031 86 S CB 1.305 64.568 63.200 0.104 0.000 0.892 86 S HN 0.424 nan 8.310 nan 0.000 0.529 87 D N 2.243 122.686 120.400 0.072 0.000 2.123 87 D HA -0.110 4.530 4.640 0.000 0.000 0.196 87 D C 2.065 178.416 176.300 0.085 0.000 0.992 87 D CA 1.799 55.844 54.000 0.074 0.000 0.833 87 D CB -0.524 40.316 40.800 0.067 0.000 0.954 87 D HN 0.724 nan 8.370 nan 0.000 0.455 88 A N 0.021 122.878 122.820 0.062 0.000 1.908 88 A HA -0.197 4.124 4.320 0.000 0.000 0.218 88 A C 2.358 179.933 177.584 -0.014 0.000 1.181 88 A CA 2.668 54.723 52.037 0.031 0.000 0.627 88 A CB -1.006 18.009 19.000 0.024 0.000 0.818 88 A HN 0.413 nan 8.150 nan 0.000 0.445 89 S N -3.152 112.530 115.700 -0.031 0.000 2.436 89 S HA -0.001 4.469 4.470 0.000 0.000 0.228 89 S C 0.658 175.218 174.600 -0.068 0.000 1.014 89 S CA 0.741 58.830 58.200 -0.184 0.000 0.950 89 S CB -0.285 62.777 63.200 -0.230 0.000 0.784 89 S HN 0.592 nan 8.310 nan 0.000 0.504 90 Y N 2.942 123.206 120.300 -0.060 0.000 2.535 90 Y HA 0.414 4.964 4.550 0.000 0.000 0.351 90 Y C -2.898 173.008 175.900 0.011 0.000 1.050 90 Y CA -2.874 55.214 58.100 -0.020 0.000 1.168 90 Y CB 1.321 39.796 38.460 0.026 0.000 1.116 90 Y HN 0.198 nan 8.280 nan 0.000 0.654 91 P HA -0.010 nan 4.420 nan 0.000 0.274 91 P C -1.202 176.224 177.300 0.210 0.000 1.246 91 P CA 0.033 63.244 63.100 0.185 0.000 0.795 91 P CB 1.266 33.036 31.700 0.117 0.000 1.006 92 Y N 1.908 122.252 120.300 0.073 0.000 2.316 92 Y HA 0.195 4.745 4.550 0.000 0.000 0.331 92 Y C 1.064 177.013 175.900 0.082 0.000 1.083 92 Y CA 0.298 58.433 58.100 0.058 0.000 1.206 92 Y CB 0.782 39.313 38.460 0.119 0.000 1.195 92 Y HN 0.183 nan 8.280 nan 0.000 0.497 93 K N 4.615 124.699 120.400 -0.526 0.000 2.447 93 K HA 0.325 4.646 4.320 0.000 0.000 0.205 93 K C 0.364 176.641 176.600 -0.538 0.000 1.059 93 K CA 0.417 56.478 56.287 -0.377 0.000 1.065 93 K CB 0.390 32.793 32.500 -0.160 0.000 0.885 93 K HN 0.788 nan 8.250 nan 0.000 0.545 94 A N 2.292 124.415 122.820 -1.162 0.000 2.745 94 A HA -0.221 4.099 4.320 0.000 0.000 0.296 94 A C 0.247 177.680 177.584 -0.250 0.000 1.500 94 A CA 1.700 53.357 52.037 -0.634 0.000 0.766 94 A CB -2.126 16.717 19.000 -0.262 0.000 1.030 94 A HN 0.536 nan 8.150 nan 0.000 0.489 95 M N -2.683 116.782 119.600 -0.224 0.000 2.603 95 M HA 0.626 5.107 4.480 0.000 0.000 0.275 95 M C -1.515 174.747 176.300 -0.063 0.000 1.226 95 M CA -0.996 54.245 55.300 -0.098 0.000 0.870 95 M CB 1.110 33.663 32.600 -0.079 0.000 1.716 95 M HN 0.048 nan 8.290 nan 0.000 0.482 96 D N 2.676 123.062 120.400 -0.022 0.000 2.390 96 D HA 0.340 4.981 4.640 0.000 0.000 0.249 96 D C -0.703 175.599 176.300 0.004 0.000 1.144 96 D CA 0.413 54.413 54.000 -0.000 0.000 0.880 96 D CB 1.151 41.958 40.800 0.011 0.000 1.182 96 D HN 0.544 nan 8.370 nan 0.000 0.451 97 Q N 0.916 120.731 119.800 0.024 0.000 2.528 97 Q HA 0.353 4.693 4.340 0.000 0.000 0.289 97 Q C -0.394 175.642 176.000 0.059 0.000 1.091 97 Q CA -1.007 54.820 55.803 0.041 0.000 0.797 97 Q CB 2.274 31.051 28.738 0.065 0.000 1.466 97 Q HN 0.124 nan 8.270 nan 0.000 0.436 98 K N 0.395 120.829 120.400 0.056 0.000 2.469 98 K HA 0.046 4.366 4.320 0.000 0.000 0.274 98 K C -0.171 176.496 176.600 0.113 0.000 0.983 98 K CA -0.185 56.142 56.287 0.067 0.000 0.974 98 K CB 0.475 33.003 32.500 0.047 0.000 0.913 98 K HN 0.512 nan 8.250 nan 0.000 0.493 99 c N 3.444 122.120 118.600 0.127 0.000 2.638 99 c HA 0.012 4.583 4.570 0.000 0.000 0.410 99 c C 0.569 174.776 174.090 0.195 0.000 1.404 99 c CA 0.127 56.575 56.329 0.199 0.000 1.651 99 c CB -0.990 41.627 42.510 0.180 0.000 2.495 99 c HN 0.738 nan 8.230 nan 0.000 0.606 100 Q N 3.762 123.706 119.800 0.240 0.000 2.129 100 Q HA 0.139 4.479 4.340 0.000 0.000 0.274 100 Q C -0.697 175.296 176.000 -0.011 0.000 0.854 100 Q CA -0.331 55.456 55.803 -0.026 0.000 1.123 100 Q CB 0.434 28.974 28.738 -0.329 0.000 1.226 100 Q HN 0.889 nan 8.270 nan 0.000 0.454 101 Y N 1.831 122.279 120.300 0.246 0.000 2.712 101 Y HA 0.038 4.588 4.550 0.001 0.000 0.333 101 Y C -0.372 175.621 175.900 0.155 0.000 1.225 101 Y CA 0.377 58.658 58.100 0.302 0.000 1.499 101 Y CB 0.531 39.185 38.460 0.323 0.000 1.288 101 Y HN 0.025 nan 8.280 nan 0.000 0.575 102 D N 3.500 123.483 120.400 -0.695 0.000 2.686 102 D HA 0.137 4.778 4.640 0.000 0.000 0.249 102 D C 0.425 176.250 176.300 -0.791 0.000 1.260 102 D CA 0.014 53.696 54.000 -0.530 0.000 0.910 102 D CB 1.450 42.182 40.800 -0.113 0.000 1.323 102 D HN 0.601 nan 8.370 nan 0.000 0.561 103 S N 3.505 118.819 115.700 -0.644 0.000 2.442 103 S HA -0.223 4.247 4.470 0.000 0.000 0.236 103 S C 1.737 176.209 174.600 -0.214 0.000 1.007 103 S CA 1.029 59.049 58.200 -0.300 0.000 0.965 103 S CB -0.125 63.079 63.200 0.006 0.000 0.773 103 S HN 0.574 nan 8.310 nan 0.000 0.504 104 K N 0.572 120.788 120.400 -0.307 0.000 2.152 104 K HA -0.149 4.171 4.320 0.000 0.000 0.206 104 K C 0.641 176.894 176.600 -0.579 0.000 1.048 104 K CA 1.426 57.436 56.287 -0.461 0.000 0.933 104 K CB -0.292 31.827 32.500 -0.635 0.000 0.721 104 K HN 0.538 nan 8.250 nan 0.000 0.447 105 Y N 0.724 120.964 120.300 -0.099 0.000 2.571 105 Y HA 0.253 4.803 4.550 0.000 0.000 0.275 105 Y C 0.050 175.952 175.900 0.003 0.000 1.179 105 Y CA -0.632 57.443 58.100 -0.042 0.000 1.242 105 Y CB 0.076 38.511 38.460 -0.040 0.000 1.126 105 Y HN -0.052 nan 8.280 nan 0.000 0.524 106 R N 1.209 121.757 120.500 0.080 0.000 2.502 106 R HA 0.181 4.521 4.340 0.000 0.000 0.292 106 R C 0.811 177.187 176.300 0.127 0.000 0.998 106 R CA 0.783 56.974 56.100 0.152 0.000 1.056 106 R CB 0.496 30.887 30.300 0.151 0.000 0.939 106 R HN 0.358 nan 8.270 nan 0.000 0.411 107 A N 3.501 126.404 122.820 0.138 0.000 2.287 107 A HA 0.431 4.751 4.320 0.000 0.000 0.214 107 A C -0.040 177.592 177.584 0.079 0.000 1.228 107 A CA 0.630 52.728 52.037 0.102 0.000 0.939 107 A CB 0.603 19.666 19.000 0.104 0.000 0.992 107 A HN 0.750 nan 8.150 nan 0.000 0.502 108 A N -0.902 121.969 122.820 0.085 0.000 2.609 108 A HA 0.709 5.030 4.320 0.000 0.000 0.291 108 A C -0.256 177.360 177.584 0.053 0.000 1.096 108 A CA 0.188 52.260 52.037 0.057 0.000 0.684 108 A CB 0.569 19.596 19.000 0.046 0.000 1.282 108 A HN 0.714 nan 8.150 nan 0.000 0.412 109 T N -2.598 111.972 114.554 0.028 0.000 2.907 109 T HA 0.708 5.058 4.350 0.000 0.000 0.290 109 T C -0.629 174.070 174.700 -0.002 0.000 1.066 109 T CA -0.652 61.454 62.100 0.010 0.000 1.012 109 T CB 1.268 70.140 68.868 0.007 0.000 1.184 109 T HN 1.888 nan 8.240 nan 0.000 0.522 110 C N 1.466 120.759 119.300 -0.012 0.000 2.551 110 C HA 0.705 5.165 4.460 0.000 0.000 0.332 110 C C 1.455 176.439 174.990 -0.011 0.000 1.139 110 C CA 0.204 59.212 59.018 -0.016 0.000 1.328 110 C CB 0.670 28.412 27.740 0.003 0.000 1.903 110 C HN 1.120 nan 8.230 nan 0.000 0.459 111 S N 3.550 119.239 115.700 -0.019 0.000 2.475 111 S HA 0.238 4.708 4.470 0.000 0.000 0.224 111 S C 0.253 174.843 174.600 -0.018 0.000 1.042 111 S CA 0.178 58.369 58.200 -0.016 0.000 0.935 111 S CB -0.066 63.122 63.200 -0.020 0.000 0.801 111 S HN 0.950 nan 8.310 nan 0.000 0.509 112 K N -0.529 119.851 120.400 -0.032 0.000 2.617 112 K HA 0.534 4.854 4.320 0.000 0.000 0.293 112 K C -1.881 174.681 176.600 -0.063 0.000 1.034 112 K CA -1.174 55.077 56.287 -0.061 0.000 0.884 112 K CB 0.869 33.298 32.500 -0.118 0.000 1.541 112 K HN 0.285 nan 8.250 nan 0.000 0.409 113 Y N -1.971 118.213 120.300 -0.194 0.000 2.562 113 Y HA 0.671 5.222 4.550 0.000 0.000 0.345 113 Y C -1.465 174.247 175.900 -0.313 0.000 1.045 113 Y CA -0.890 57.011 58.100 -0.333 0.000 1.028 113 Y CB 2.364 40.672 38.460 -0.253 0.000 1.297 113 Y HN 0.551 nan 8.280 nan 0.000 0.463 114 T N 2.572 116.868 114.554 -0.430 0.000 2.824 114 T HA 0.385 4.736 4.350 0.000 0.000 0.282 114 T C -1.104 173.490 174.700 -0.177 0.000 0.993 114 T CA -0.844 60.992 62.100 -0.439 0.000 0.967 114 T CB 1.176 69.598 68.868 -0.744 0.000 0.960 114 T HN 0.665 nan 8.240 nan 0.000 0.441 115 E N 2.572 122.761 120.200 -0.018 0.000 2.175 115 E HA 0.496 4.847 4.350 0.000 0.000 0.278 115 E C -0.494 176.162 176.600 0.094 0.000 0.969 115 E CA -0.669 55.799 56.400 0.114 0.000 0.796 115 E CB 1.585 31.397 29.700 0.187 0.000 1.104 115 E HN 0.420 nan 8.360 nan 0.000 0.395 116 L N 3.859 125.158 121.223 0.127 0.000 2.379 116 L HA 0.433 4.773 4.340 0.000 0.000 0.269 116 L C -1.928 175.012 176.870 0.116 0.000 1.084 116 L CA -2.271 52.640 54.840 0.119 0.000 0.802 116 L CB 0.565 42.697 42.059 0.122 0.000 1.175 116 L HN 0.332 nan 8.230 nan 0.000 0.448 117 P HA -0.054 nan 4.420 nan 0.000 0.271 117 P C -0.818 176.566 177.300 0.140 0.000 1.216 117 P CA -0.142 63.029 63.100 0.120 0.000 0.771 117 P CB 0.293 32.053 31.700 0.100 0.000 0.864 118 Y N 2.485 122.815 120.300 0.050 0.000 2.881 118 Y HA 0.127 4.677 4.550 0.000 0.000 0.335 118 Y C 1.743 177.673 175.900 0.050 0.000 1.263 118 Y CA 1.991 60.119 58.100 0.046 0.000 1.572 118 Y CB -0.329 38.144 38.460 0.023 0.000 1.237 118 Y HN 0.867 nan 8.280 nan 0.000 0.568 119 G N 4.580 113.162 108.800 -0.364 0.000 2.184 119 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 119 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 119 G C 0.201 175.104 174.900 0.005 0.000 0.975 119 G CA 0.064 45.048 45.100 -0.194 0.000 0.642 119 G HN 0.553 nan 8.290 nan 0.000 0.536 120 R N 0.915 121.433 120.500 0.031 0.000 2.419 120 R HA 0.319 4.659 4.340 0.000 0.000 0.305 120 R C 1.183 177.530 176.300 0.080 0.000 1.242 120 R CA -0.196 55.946 56.100 0.069 0.000 1.105 120 R CB 0.233 30.579 30.300 0.077 0.000 1.116 120 R HN 0.606 nan 8.270 nan 0.000 0.523 121 E N 1.033 121.310 120.200 0.129 0.000 2.274 121 E HA -0.171 4.179 4.350 0.000 0.000 0.194 121 E C 0.924 177.673 176.600 0.249 0.000 0.996 121 E CA 1.163 57.720 56.400 0.262 0.000 0.840 121 E CB 0.357 30.280 29.700 0.372 0.000 0.772 121 E HN 0.536 nan 8.360 nan 0.000 0.491 122 D N 0.483 120.961 120.400 0.130 0.000 2.117 122 D HA -0.132 4.508 4.640 0.000 0.000 0.198 122 D C 1.971 178.318 176.300 0.079 0.000 0.982 122 D CA 0.828 54.872 54.000 0.074 0.000 0.828 122 D CB -0.518 40.310 40.800 0.046 0.000 0.967 122 D HN 0.072 nan 8.370 nan 0.000 0.464 123 V N 0.668 120.633 119.914 0.086 0.000 2.453 123 V HA -0.157 3.963 4.120 0.000 0.000 0.247 123 V C 2.587 178.737 176.094 0.094 0.000 1.048 123 V CA 1.100 63.450 62.300 0.084 0.000 1.049 123 V CB -0.607 31.265 31.823 0.081 0.000 0.672 123 V HN 0.136 nan 8.190 nan 0.000 0.457 124 L N 0.636 121.913 121.223 0.090 0.000 2.046 124 L HA -0.156 4.184 4.340 0.000 0.000 0.208 124 L C 2.405 179.379 176.870 0.174 0.000 1.077 124 L CA 2.165 57.035 54.840 0.051 0.000 0.747 124 L CB -0.834 41.130 42.059 -0.159 0.000 0.896 124 L HN 0.267 nan 8.230 nan 0.000 0.432 125 K N -0.370 120.200 120.400 0.284 0.000 2.009 125 K HA -0.286 4.034 4.320 0.000 0.000 0.210 125 K C 2.169 178.831 176.600 0.102 0.000 1.049 125 K CA 2.022 58.377 56.287 0.114 0.000 0.929 125 K CB -0.316 32.061 32.500 -0.206 0.000 0.714 125 K HN 0.540 nan 8.250 nan 0.000 0.440 126 E N -0.210 120.040 120.200 0.083 0.000 2.097 126 E HA -0.238 4.113 4.350 0.000 0.000 0.196 126 E C 1.767 178.432 176.600 0.108 0.000 1.000 126 E CA 1.291 57.748 56.400 0.094 0.000 0.804 126 E CB -0.159 29.582 29.700 0.070 0.000 0.740 126 E HN 0.463 nan 8.360 nan 0.000 0.454 127 A N 0.307 123.179 122.820 0.086 0.000 1.898 127 A HA -0.125 4.195 4.320 0.000 0.000 0.216 127 A C 2.390 179.989 177.584 0.024 0.000 1.181 127 A CA 1.424 53.453 52.037 -0.014 0.000 0.620 127 A CB -0.551 18.442 19.000 -0.011 0.000 0.819 127 A HN 0.228 nan 8.150 nan 0.000 0.442 128 V N -0.187 119.851 119.914 0.208 0.000 2.427 128 V HA -0.208 3.913 4.120 0.000 0.000 0.248 128 V C 3.020 179.453 176.094 0.566 0.000 1.051 128 V CA 1.811 64.353 62.300 0.403 0.000 1.048 128 V CB -1.182 30.994 31.823 0.589 0.000 0.666 128 V HN 0.609 nan 8.190 nan 0.000 0.456 129 A N 0.422 123.522 122.820 0.467 0.000 1.873 129 A HA -0.184 4.137 4.320 0.000 0.000 0.215 129 A C 2.018 179.783 177.584 0.302 0.000 1.186 129 A CA 2.107 54.350 52.037 0.345 0.000 0.616 129 A CB -0.454 18.723 19.000 0.295 0.000 0.823 129 A HN 0.583 nan 8.150 nan 0.000 0.442 130 N N -1.340 117.488 118.700 0.214 0.000 2.388 130 N HA 0.051 4.791 4.740 0.000 0.000 0.176 130 N C 1.293 176.852 175.510 0.081 0.000 1.062 130 N CA 0.690 53.824 53.050 0.139 0.000 0.895 130 N CB 0.235 38.768 38.487 0.076 0.000 1.018 130 N HN 0.342 nan 8.380 nan 0.000 0.456 131 K N -0.379 119.997 120.400 -0.041 0.000 2.325 131 K HA 0.392 4.713 4.320 0.000 0.000 0.203 131 K C 1.070 177.440 176.600 -0.384 0.000 1.128 131 K CA 0.555 56.670 56.287 -0.286 0.000 0.931 131 K CB 0.844 32.864 32.500 -0.800 0.000 1.125 131 K HN 0.160 nan 8.250 nan 0.000 0.487 132 G N 1.170 109.713 108.800 -0.429 0.000 2.369 132 G HA2 0.065 4.025 3.960 0.000 0.000 0.293 132 G HA3 0.065 4.025 3.960 0.000 0.000 0.293 132 G C -3.144 171.406 174.900 -0.583 0.000 1.301 132 G CA -1.139 43.396 45.100 -0.942 0.000 0.913 132 G HN -0.238 nan 8.290 nan 0.000 0.540 133 P HA 0.332 nan 4.420 nan 0.000 0.263 133 P C -0.206 177.047 177.300 -0.078 0.000 1.175 133 P CA -0.040 62.942 63.100 -0.197 0.000 0.761 133 P CB 0.892 32.500 31.700 -0.154 0.000 0.794 134 V N 3.741 123.664 119.914 0.015 0.000 2.448 134 V HA 0.190 4.310 4.120 0.000 0.000 0.295 134 V C 0.261 176.379 176.094 0.039 0.000 1.025 134 V CA -0.415 61.922 62.300 0.061 0.000 0.859 134 V CB 1.684 33.539 31.823 0.053 0.000 0.988 134 V HN 0.445 nan 8.190 nan 0.000 0.431 135 S N 4.028 119.774 115.700 0.076 0.000 2.533 135 S HA 0.464 4.935 4.470 0.000 0.000 0.282 135 S C -0.054 174.498 174.600 -0.079 0.000 1.304 135 S CA -0.356 57.847 58.200 0.004 0.000 1.063 135 S CB 0.920 64.146 63.200 0.044 0.000 0.881 135 S HN 0.871 nan 8.310 nan 0.000 0.493 136 V N 0.666 120.502 119.914 -0.128 0.000 3.078 136 V HA 1.017 5.137 4.120 0.000 0.000 0.311 136 V C 0.194 176.197 176.094 -0.150 0.000 1.138 136 V CA -1.018 61.195 62.300 -0.144 0.000 1.007 136 V CB 1.605 33.341 31.823 -0.144 0.000 1.045 136 V HN 0.800 nan 8.190 nan 0.000 0.432 137 G N 0.422 109.178 108.800 -0.074 0.000 2.410 137 G HA2 0.768 4.729 3.960 0.000 0.000 0.330 137 G HA3 0.768 4.729 3.960 0.000 0.000 0.330 137 G C -0.547 174.347 174.900 -0.010 0.000 1.142 137 G CA -0.192 44.904 45.100 -0.006 0.000 0.902 137 G HN 1.944 nan 8.290 nan 0.000 0.491 138 V N -1.494 118.409 119.914 -0.018 0.000 3.159 138 V HA 0.677 4.797 4.120 0.000 0.000 0.308 138 V C -1.305 174.782 176.094 -0.012 0.000 1.190 138 V CA -1.277 61.017 62.300 -0.009 0.000 1.037 138 V CB 2.151 33.972 31.823 -0.003 0.000 1.060 138 V HN 0.567 nan 8.190 nan 0.000 0.437 139 D N 1.734 122.133 120.400 -0.001 0.000 2.365 139 D HA 0.655 5.295 4.640 0.000 0.000 0.237 139 D C 0.568 176.827 176.300 -0.068 0.000 1.190 139 D CA 0.390 54.395 54.000 0.008 0.000 0.867 139 D CB 1.322 42.179 40.800 0.096 0.000 1.050 139 D HN 1.002 nan 8.370 nan 0.000 0.491 140 A N 4.614 127.273 122.820 -0.269 0.000 2.465 140 A HA 0.146 4.466 4.320 0.000 0.000 0.255 140 A C 1.089 178.525 177.584 -0.247 0.000 1.274 140 A CA -0.323 51.324 52.037 -0.650 0.000 0.920 140 A CB 0.098 18.360 19.000 -1.230 0.000 1.033 140 A HN 0.482 nan 8.150 nan 0.000 0.516 141 R N 1.862 122.226 120.500 -0.227 0.000 4.680 141 R HA 0.211 4.552 4.340 0.000 0.000 0.222 141 R C -1.005 174.895 176.300 -0.667 0.000 1.803 141 R CA 0.111 56.009 56.100 -0.338 0.000 1.560 141 R CB -0.315 29.791 30.300 -0.323 0.000 1.412 141 R HN 0.476 nan 8.270 nan 0.000 0.815 142 H N -0.486 118.668 119.070 0.139 0.000 2.947 142 H HA 0.126 4.683 4.556 0.000 0.000 0.354 142 H C -1.924 173.575 175.328 0.285 0.000 1.085 142 H CA -2.027 54.140 56.048 0.198 0.000 1.253 142 H CB 2.200 32.103 29.762 0.234 0.000 1.757 142 H HN -0.023 nan 8.280 nan 0.000 0.523 143 P HA -0.183 nan 4.420 nan 0.000 0.219 143 P C 1.435 179.003 177.300 0.447 0.000 1.146 143 P CA 1.443 64.747 63.100 0.341 0.000 0.808 143 P CB 0.193 32.035 31.700 0.237 0.000 0.779 144 S N -1.101 114.874 115.700 0.457 0.000 2.419 144 S HA -0.214 4.256 4.470 0.000 0.000 0.235 144 S C 1.925 176.884 174.600 0.598 0.000 1.019 144 S CA 0.790 59.298 58.200 0.514 0.000 0.982 144 S CB -1.749 61.761 63.200 0.516 0.000 0.789 144 S HN 0.079 nan 8.310 nan 0.000 0.490 145 F N 1.472 121.672 119.950 0.415 0.000 2.098 145 F HA 0.063 4.590 4.527 0.000 0.000 0.294 145 F C 2.018 178.087 175.800 0.449 0.000 1.107 145 F CA 1.398 59.488 58.000 0.149 0.000 1.234 145 F CB -0.543 38.532 39.000 0.123 0.000 1.002 145 F HN 0.244 nan 8.300 nan 0.000 0.472 146 F N 0.925 121.285 119.950 0.684 0.000 2.161 146 F HA -0.189 4.338 4.527 0.000 0.000 0.300 146 F C 1.611 177.684 175.800 0.455 0.000 1.089 146 F CA 1.688 60.067 58.000 0.633 0.000 1.282 146 F CB -0.492 38.703 39.000 0.324 0.000 1.010 146 F HN -0.054 nan 8.300 nan 0.000 0.485 147 L N -0.681 120.734 121.223 0.320 0.000 2.554 147 L HA -0.062 4.278 4.340 0.000 0.000 0.226 147 L C 0.229 177.121 176.870 0.036 0.000 1.137 147 L CA -0.274 54.634 54.840 0.112 0.000 0.863 147 L CB -0.944 41.252 42.059 0.228 0.000 0.985 147 L HN 0.120 nan 8.230 nan 0.000 0.451 148 Y N 1.446 121.705 120.300 -0.068 0.000 2.717 148 Y HA -0.133 4.417 4.550 0.000 0.000 0.330 148 Y C 1.325 177.015 175.900 -0.349 0.000 1.217 148 Y CA 0.644 58.629 58.100 -0.191 0.000 1.506 148 Y CB 0.358 38.592 38.460 -0.376 0.000 1.268 148 Y HN 0.005 nan 8.280 nan 0.000 0.561 149 R N 2.353 122.299 120.500 -0.923 0.000 2.243 149 R HA 0.208 4.548 4.340 0.000 0.000 0.193 149 R C -0.402 175.294 176.300 -1.007 0.000 0.933 149 R CA 0.777 56.406 56.100 -0.786 0.000 1.105 149 R CB 0.422 30.470 30.300 -0.419 0.000 1.169 149 R HN 0.695 nan 8.270 nan 0.000 0.599 150 S N -1.206 113.787 115.700 -1.179 0.000 2.595 150 S HA 0.656 5.126 4.470 0.000 0.000 0.270 150 S C -0.181 174.196 174.600 -0.371 0.000 1.145 150 S CA -0.244 57.553 58.200 -0.671 0.000 0.825 150 S CB 1.988 64.991 63.200 -0.328 0.000 1.107 150 S HN 0.487 nan 8.310 nan 0.000 0.461 151 G N -0.410 108.344 108.800 -0.078 0.000 2.660 151 G HA2 0.088 4.048 3.960 0.000 0.000 0.247 151 G HA3 0.088 4.048 3.960 0.000 0.000 0.247 151 G C -1.002 174.004 174.900 0.176 0.000 1.328 151 G CA -0.464 44.657 45.100 0.034 0.000 0.884 151 G HN 1.748 nan 8.290 nan 0.000 0.531 152 V N 0.998 120.994 119.914 0.138 0.000 2.385 152 V HA 0.430 4.551 4.120 0.000 0.000 0.269 152 V C 0.244 176.502 176.094 0.274 0.000 1.043 152 V CA -0.295 62.109 62.300 0.174 0.000 0.906 152 V CB 1.004 32.912 31.823 0.142 0.000 0.995 152 V HN 0.844 nan 8.190 nan 0.000 0.467 153 Y N 6.632 127.041 120.300 0.182 0.000 2.436 153 Y HA 0.393 4.943 4.550 0.001 0.000 0.336 153 Y C -0.757 175.280 175.900 0.228 0.000 1.049 153 Y CA -0.384 57.837 58.100 0.202 0.000 1.294 153 Y CB 0.303 38.769 38.460 0.010 0.000 1.179 153 Y HN 0.636 nan 8.280 nan 0.000 0.520 154 Y N 5.776 125.845 120.300 -0.384 0.000 2.373 154 Y HA 0.438 4.988 4.550 0.000 0.000 0.336 154 Y C -1.541 174.100 175.900 -0.432 0.000 0.979 154 Y CA -1.006 56.805 58.100 -0.481 0.000 1.080 154 Y CB 1.278 39.526 38.460 -0.353 0.000 1.190 154 Y HN 0.644 nan 8.280 nan 0.000 0.446 155 E N 8.514 128.248 120.200 -0.777 0.000 2.267 155 E HA 0.471 4.822 4.350 0.000 0.000 0.248 155 E C -2.599 173.683 176.600 -0.530 0.000 0.899 155 E CA -2.960 53.120 56.400 -0.532 0.000 0.764 155 E CB 1.778 31.240 29.700 -0.396 0.000 1.227 155 E HN 0.380 nan 8.360 nan 0.000 0.421 156 P HA -0.099 nan 4.420 nan 0.000 0.219 156 P C 0.473 177.666 177.300 -0.177 0.000 1.146 156 P CA 1.015 63.974 63.100 -0.235 0.000 0.808 156 P CB 0.381 32.078 31.700 -0.004 0.000 0.779 157 S N -2.159 113.404 115.700 -0.228 0.000 2.603 157 S HA -0.001 4.470 4.470 0.000 0.000 0.220 157 S C 0.958 175.305 174.600 -0.421 0.000 0.967 157 S CA -0.055 58.005 58.200 -0.233 0.000 0.920 157 S CB -1.033 62.067 63.200 -0.167 0.000 0.773 157 S HN 0.205 nan 8.310 nan 0.000 0.529 158 c N 3.464 121.773 118.600 -0.485 0.000 2.676 158 c HA 0.413 4.983 4.570 0.000 0.000 0.416 158 c C 1.444 175.454 174.090 -0.132 0.000 1.299 158 c CA -0.190 55.905 56.329 -0.390 0.000 2.048 158 c CB -0.090 42.128 42.510 -0.486 0.000 2.713 158 c HN 0.629 nan 8.230 nan 0.000 0.624 159 T N 1.335 115.900 114.554 0.018 0.000 2.938 159 T HA 0.373 4.724 4.350 0.000 0.000 0.285 159 T C 0.116 174.838 174.700 0.036 0.000 1.028 159 T CA -0.541 61.588 62.100 0.047 0.000 1.005 159 T CB 1.213 70.138 68.868 0.094 0.000 1.157 159 T HN 0.696 nan 8.240 nan 0.000 0.550 160 Q N 0.021 119.863 119.800 0.070 0.000 2.280 160 Q HA 0.206 4.546 4.340 0.000 0.000 0.202 160 Q C -0.139 175.925 176.000 0.108 0.000 0.903 160 Q CA -0.218 55.636 55.803 0.085 0.000 0.948 160 Q CB -0.038 28.794 28.738 0.157 0.000 1.058 160 Q HN 0.539 nan 8.270 nan 0.000 0.493 161 N N 0.865 119.620 118.700 0.091 0.000 2.444 161 N HA 0.152 4.892 4.740 0.000 0.000 0.271 161 N C -0.772 174.782 175.510 0.074 0.000 1.069 161 N CA -0.350 52.750 53.050 0.084 0.000 0.965 161 N CB 1.155 39.680 38.487 0.064 0.000 1.092 161 N HN -0.020 nan 8.380 nan 0.000 0.476 162 V N 2.093 122.062 119.914 0.091 0.000 2.546 162 V HA 0.531 4.651 4.120 0.000 0.000 0.284 162 V C 0.150 176.300 176.094 0.092 0.000 1.050 162 V CA -0.427 61.934 62.300 0.102 0.000 0.981 162 V CB 1.392 33.321 31.823 0.176 0.000 0.990 162 V HN 0.944 nan 8.190 nan 0.000 0.474 163 N N 0.829 119.571 118.700 0.070 0.000 2.081 163 N HA 0.228 4.969 4.740 0.000 0.000 0.230 163 N C -0.385 175.192 175.510 0.113 0.000 1.351 163 N CA -0.204 52.884 53.050 0.064 0.000 0.840 163 N CB 0.027 38.522 38.487 0.014 0.000 1.189 163 N HN 0.918 nan 8.380 nan 0.000 0.503 164 H N -0.327 118.716 119.070 -0.045 0.000 2.947 164 H HA 0.683 5.239 4.556 0.000 0.000 0.354 164 H C -0.978 174.309 175.328 -0.069 0.000 1.085 164 H CA -0.797 55.204 56.048 -0.078 0.000 1.253 164 H CB 1.680 31.309 29.762 -0.222 0.000 1.757 164 H HN 0.210 nan 8.280 nan 0.000 0.523 165 G N 3.425 111.962 108.800 -0.438 0.000 2.335 165 G HA2 0.563 4.524 3.960 0.000 0.000 0.316 165 G HA3 0.563 4.524 3.960 0.000 0.000 0.316 165 G C -0.641 173.926 174.900 -0.555 0.000 1.129 165 G CA 0.058 44.945 45.100 -0.355 0.000 0.899 165 G HN 0.724 nan 8.290 nan 0.000 0.448 166 V N 0.428 120.110 119.914 -0.387 0.000 3.084 166 V HA 0.868 4.989 4.120 0.000 0.000 0.311 166 V C -1.222 174.774 176.094 -0.163 0.000 1.311 166 V CA -1.347 60.764 62.300 -0.316 0.000 1.062 166 V CB 1.695 33.342 31.823 -0.293 0.000 1.113 166 V HN 0.713 nan 8.190 nan 0.000 0.468 167 L N 0.571 121.735 121.223 -0.097 0.000 2.406 167 L HA 0.752 5.093 4.340 0.000 0.000 0.272 167 L C -0.798 176.102 176.870 0.050 0.000 0.980 167 L CA -0.335 54.490 54.840 -0.024 0.000 0.831 167 L CB 1.848 43.902 42.059 -0.009 0.000 1.253 167 L HN 0.625 nan 8.230 nan 0.000 0.406 168 V N 6.048 126.001 119.914 0.065 0.000 2.408 168 V HA 0.169 4.290 4.120 0.000 0.000 0.267 168 V C 0.928 177.164 176.094 0.237 0.000 1.047 168 V CA 0.231 62.629 62.300 0.162 0.000 0.937 168 V CB 1.181 33.053 31.823 0.081 0.000 0.999 168 V HN 0.687 nan 8.190 nan 0.000 0.472 169 V N 2.225 122.335 119.914 0.328 0.000 3.578 169 V HA 0.808 4.929 4.120 0.000 0.000 0.290 169 V C 0.649 177.031 176.094 0.479 0.000 1.376 169 V CA 0.754 63.291 62.300 0.395 0.000 1.083 169 V CB -0.127 31.921 31.823 0.374 0.000 0.911 169 V HN 0.945 nan 8.190 nan 0.000 0.433 170 G N -0.074 108.987 108.800 0.434 0.000 2.321 170 G HA2 0.556 4.516 3.960 0.000 0.000 0.296 170 G HA3 0.556 4.516 3.960 0.000 0.000 0.296 170 G C -1.603 173.538 174.900 0.401 0.000 1.287 170 G CA -0.138 45.129 45.100 0.277 0.000 0.846 170 G HN 1.044 nan 8.290 nan 0.000 0.508 171 Y N -2.567 117.790 120.300 0.095 0.000 2.677 171 Y HA 0.857 5.407 4.550 0.001 0.000 0.334 171 Y C 0.211 175.852 175.900 -0.431 0.000 1.196 171 Y CA -0.479 57.521 58.100 -0.167 0.000 1.059 171 Y CB 1.189 39.468 38.460 -0.301 0.000 1.315 171 Y HN 1.873 nan 8.280 nan 0.000 0.455 172 G N 0.236 108.591 108.800 -0.742 0.000 2.435 172 G HA2 0.481 4.442 3.960 0.000 0.000 0.296 172 G HA3 0.481 4.442 3.960 0.000 0.000 0.296 172 G C -2.367 171.960 174.900 -0.956 0.000 1.240 172 G CA -0.266 44.365 45.100 -0.781 0.000 0.872 172 G HN 1.260 nan 8.290 nan 0.000 0.480 173 D N -1.631 118.477 120.400 -0.486 0.000 2.622 173 D HA 0.478 5.118 4.640 0.000 0.000 0.255 173 D C -1.807 174.598 176.300 0.174 0.000 1.246 173 D CA -0.624 53.303 54.000 -0.122 0.000 0.795 173 D CB 2.173 42.905 40.800 -0.112 0.000 1.369 173 D HN 0.720 nan 8.370 nan 0.000 0.425 174 L N 1.297 122.633 121.223 0.189 0.000 2.324 174 L HA 0.387 4.727 4.340 0.000 0.000 0.274 174 L C -0.461 176.436 176.870 0.046 0.000 1.012 174 L CA -0.071 54.836 54.840 0.111 0.000 0.859 174 L CB -0.460 41.660 42.059 0.102 0.000 1.224 174 L HN 0.619 nan 8.230 nan 0.000 0.429 175 N N 4.180 122.893 118.700 0.021 0.000 2.714 175 N HA -0.198 4.542 4.740 0.000 0.000 0.252 175 N C 0.979 176.484 175.510 -0.008 0.000 1.014 175 N CA 0.983 54.033 53.050 0.001 0.000 0.735 175 N CB -0.940 37.548 38.487 0.000 0.000 0.924 175 N HN 1.151 nan 8.380 nan 0.000 0.540 176 G N -0.727 108.064 108.800 -0.015 0.000 2.234 176 G HA2 -0.371 3.589 3.960 0.000 0.000 0.235 176 G HA3 -0.371 3.589 3.960 0.000 0.000 0.235 176 G C 0.126 175.008 174.900 -0.031 0.000 0.997 176 G CA 0.359 45.441 45.100 -0.031 0.000 0.623 176 G HN 0.471 nan 8.290 nan 0.000 0.514 177 K N 1.909 122.308 120.400 -0.001 0.000 2.220 177 K HA 0.343 4.663 4.320 0.000 0.000 0.283 177 K C 0.225 176.855 176.600 0.049 0.000 1.098 177 K CA -0.130 56.165 56.287 0.014 0.000 0.928 177 K CB 0.026 32.547 32.500 0.035 0.000 1.214 177 K HN 0.514 nan 8.250 nan 0.000 0.442 178 E N 2.750 122.931 120.200 -0.032 0.000 2.366 178 E HA 0.113 4.463 4.350 0.000 0.000 0.266 178 E C -0.810 175.752 176.600 -0.064 0.000 1.051 178 E CA -0.284 56.036 56.400 -0.134 0.000 0.884 178 E CB 0.699 30.269 29.700 -0.217 0.000 1.006 178 E HN 0.438 nan 8.360 nan 0.000 0.417 179 Y N -1.279 118.925 120.300 -0.160 0.000 2.625 179 Y HA 0.568 5.118 4.550 0.000 0.000 0.338 179 Y C -1.592 174.190 175.900 -0.197 0.000 1.123 179 Y CA -1.587 56.448 58.100 -0.108 0.000 1.046 179 Y CB 0.860 39.346 38.460 0.043 0.000 1.299 179 Y HN 0.433 nan 8.280 nan 0.000 0.464 180 W N 2.797 124.341 121.300 0.407 0.000 2.433 180 W HA 0.581 5.242 4.660 0.000 0.000 0.315 180 W C -1.057 175.730 176.519 0.448 0.000 1.087 180 W CA -0.876 56.683 57.345 0.356 0.000 1.205 180 W CB 1.854 31.467 29.460 0.255 0.000 1.288 180 W HN 0.476 nan 8.180 nan 0.000 0.504 181 L N 5.150 126.774 121.223 0.668 0.000 2.261 181 L HA 0.509 4.849 4.340 0.000 0.000 0.289 181 L C -0.691 176.441 176.870 0.435 0.000 1.059 181 L CA -0.359 54.780 54.840 0.498 0.000 0.816 181 L CB 0.299 42.606 42.059 0.413 0.000 1.191 181 L HN 0.193 nan 8.230 nan 0.000 0.431 182 V N 5.648 125.782 119.914 0.367 0.000 2.409 182 V HA 0.380 4.500 4.120 0.000 0.000 0.291 182 V C 0.076 176.277 176.094 0.177 0.000 1.020 182 V CA -0.925 61.524 62.300 0.248 0.000 0.848 182 V CB 1.469 33.392 31.823 0.167 0.000 0.990 182 V HN 0.660 nan 8.190 nan 0.000 0.430 183 K N 3.974 124.399 120.400 0.041 0.000 2.276 183 K HA 0.290 4.610 4.320 0.000 0.000 0.285 183 K C -0.235 176.182 176.600 -0.305 0.000 1.062 183 K CA -0.294 55.768 56.287 -0.375 0.000 0.918 183 K CB 0.606 32.964 32.500 -0.237 0.000 1.055 183 K HN 0.709 nan 8.250 nan 0.000 0.477 184 N N 0.640 119.116 118.700 -0.373 0.000 2.502 184 N HA 0.193 4.933 4.740 0.000 0.000 0.280 184 N C -0.653 174.621 175.510 -0.393 0.000 1.223 184 N CA -0.495 52.310 53.050 -0.409 0.000 0.966 184 N CB 1.451 39.594 38.487 -0.574 0.000 1.203 184 N HN 0.504 nan 8.380 nan 0.000 0.565 185 S N -0.326 115.104 115.700 -0.449 0.000 2.592 185 S HA 0.278 4.748 4.470 0.000 0.000 0.243 185 S C -0.476 174.045 174.600 -0.131 0.000 1.160 185 S CA -0.666 57.287 58.200 -0.412 0.000 1.145 185 S CB -0.533 62.321 63.200 -0.578 0.000 0.909 185 S HN 0.532 nan 8.310 nan 0.000 0.487 186 W N 2.124 123.293 121.300 -0.217 0.000 2.926 186 W HA 0.608 5.268 4.660 0.000 0.000 0.419 186 W C 1.112 177.719 176.519 0.147 0.000 0.993 186 W CA -0.546 56.739 57.345 -0.100 0.000 2.025 186 W CB -0.472 28.880 29.460 -0.181 0.000 1.152 186 W HN 0.734 nan 8.180 nan 0.000 0.659 187 G N 1.130 110.111 108.800 0.301 0.000 2.781 187 G HA2 -0.304 3.656 3.960 0.000 0.000 0.683 187 G HA3 -0.304 3.656 3.960 0.000 0.000 0.683 187 G C 0.778 175.803 174.900 0.208 0.000 1.390 187 G CA -0.135 45.127 45.100 0.271 0.000 0.850 187 G HN 0.495 nan 8.290 nan 0.000 0.557 188 H N 0.093 119.243 119.070 0.133 0.000 2.546 188 H HA 0.045 4.601 4.556 0.001 0.000 0.277 188 H C 1.763 177.164 175.328 0.120 0.000 1.004 188 H CA 1.405 57.528 56.048 0.124 0.000 1.231 188 H CB -0.030 29.785 29.762 0.089 0.000 1.382 188 H HN 0.554 nan 8.280 nan 0.000 0.580 189 N N -0.086 118.401 118.700 -0.355 0.000 2.467 189 N HA 0.010 4.750 4.740 0.000 0.000 0.184 189 N C -0.152 175.345 175.510 -0.021 0.000 1.106 189 N CA -0.245 52.666 53.050 -0.232 0.000 0.892 189 N CB 0.079 38.395 38.487 -0.285 0.000 0.969 189 N HN 0.138 nan 8.380 nan 0.000 0.454 190 F N 1.868 121.807 119.950 -0.019 0.000 2.456 190 F HA 0.370 4.897 4.527 0.000 0.000 0.358 190 F C 1.367 177.188 175.800 0.034 0.000 1.095 190 F CA 0.169 58.187 58.000 0.029 0.000 1.216 190 F CB 0.009 39.112 39.000 0.171 0.000 1.125 190 F HN 0.173 nan 8.300 nan 0.000 0.549 191 G N 5.360 113.542 108.800 -1.031 0.000 2.596 191 G HA2 -0.326 3.635 3.960 0.000 0.000 0.295 191 G HA3 -0.326 3.635 3.960 0.000 0.000 0.295 191 G C -0.323 174.402 174.900 -0.292 0.000 1.240 191 G CA 0.387 45.026 45.100 -0.768 0.000 0.985 191 G HN 0.814 nan 8.290 nan 0.000 0.555 192 E N 1.933 122.096 120.200 -0.062 0.000 1.924 192 E HA 0.393 4.743 4.350 0.000 0.000 0.261 192 E C -0.021 176.668 176.600 0.149 0.000 1.088 192 E CA -0.020 56.392 56.400 0.020 0.000 0.909 192 E CB 0.355 30.085 29.700 0.051 0.000 1.112 192 E HN 0.408 nan 8.360 nan 0.000 0.425 193 E N 1.380 121.657 120.200 0.128 0.000 2.440 193 E HA -0.274 4.076 4.350 0.000 0.000 0.246 193 E C 0.771 177.584 176.600 0.355 0.000 1.165 193 E CA 1.154 57.697 56.400 0.238 0.000 0.726 193 E CB -1.718 28.108 29.700 0.209 0.000 1.271 193 E HN 1.041 nan 8.360 nan 0.000 0.397 194 G N -1.595 107.366 108.800 0.269 0.000 2.176 194 G HA2 -0.322 3.638 3.960 0.000 0.000 0.232 194 G HA3 -0.322 3.638 3.960 0.000 0.000 0.232 194 G C -0.101 174.838 174.900 0.065 0.000 0.986 194 G CA 0.215 45.447 45.100 0.220 0.000 0.643 194 G HN 0.262 nan 8.290 nan 0.000 0.522 195 Y N -0.587 119.814 120.300 0.168 0.000 2.509 195 Y HA 0.781 5.332 4.550 0.000 0.000 0.341 195 Y C 0.357 176.296 175.900 0.066 0.000 1.038 195 Y CA -1.004 57.172 58.100 0.127 0.000 1.089 195 Y CB 1.958 40.470 38.460 0.086 0.000 1.241 195 Y HN 0.231 nan 8.280 nan 0.000 0.468 196 I N 2.279 122.920 120.570 0.118 0.000 2.533 196 I HA 0.491 4.661 4.170 0.000 0.000 0.290 196 I C -1.166 174.887 176.117 -0.107 0.000 1.056 196 I CA -0.850 60.278 61.300 -0.287 0.000 1.057 196 I CB 1.174 38.759 38.000 -0.693 0.000 1.240 196 I HN 0.616 nan 8.210 nan 0.000 0.423 197 R N 7.913 128.337 120.500 -0.127 0.000 2.221 197 R HA 0.564 4.904 4.340 0.000 0.000 0.327 197 R C -1.023 175.337 176.300 0.099 0.000 1.033 197 R CA -0.379 55.718 56.100 -0.006 0.000 0.887 197 R CB 1.331 31.432 30.300 -0.332 0.000 1.057 197 R HN 0.590 nan 8.270 nan 0.000 0.455 198 M N 1.785 121.572 119.600 0.310 0.000 2.436 198 M HA 0.363 4.843 4.480 0.000 0.000 0.331 198 M C 0.032 176.614 176.300 0.470 0.000 1.135 198 M CA -0.887 54.676 55.300 0.437 0.000 0.987 198 M CB 2.210 35.110 32.600 0.500 0.000 1.687 198 M HN 0.622 nan 8.290 nan 0.000 0.445 199 A N 2.976 126.025 122.820 0.382 0.000 2.580 199 A HA 0.114 4.435 4.320 0.000 0.000 0.244 199 A C -0.021 177.740 177.584 0.295 0.000 1.045 199 A CA 0.517 52.692 52.037 0.230 0.000 0.761 199 A CB -0.091 18.931 19.000 0.036 0.000 0.962 199 A HN 0.893 nan 8.150 nan 0.000 0.512 200 R N 2.690 123.234 120.500 0.073 0.000 2.532 200 R HA 0.360 4.700 4.340 0.000 0.000 0.295 200 R C -0.050 176.238 176.300 -0.019 0.000 0.968 200 R CA -0.455 55.583 56.100 -0.103 0.000 0.916 200 R CB 0.421 30.252 30.300 -0.781 0.000 1.124 200 R HN 0.841 nan 8.270 nan 0.000 0.463 201 N N 2.132 120.883 118.700 0.086 0.000 2.747 201 N HA -0.148 4.592 4.740 0.000 0.000 0.249 201 N C -1.219 174.336 175.510 0.074 0.000 1.107 201 N CA 0.931 54.019 53.050 0.063 0.000 0.707 201 N CB -0.455 38.014 38.487 -0.031 0.000 1.054 201 N HN 0.604 nan 8.380 nan 0.000 0.555 202 K N 0.287 120.771 120.400 0.141 0.000 3.082 202 K HA 0.404 4.725 4.320 0.000 0.000 0.203 202 K C 0.947 177.688 176.600 0.234 0.000 1.177 202 K CA 0.248 56.625 56.287 0.149 0.000 1.041 202 K CB 0.033 32.606 32.500 0.122 0.000 1.312 202 K HN 0.378 nan 8.250 nan 0.000 0.526 203 G N 2.512 111.423 108.800 0.186 0.000 2.256 203 G HA2 -0.317 3.643 3.960 0.000 0.000 0.272 203 G HA3 -0.317 3.643 3.960 0.000 0.000 0.272 203 G C 0.159 175.172 174.900 0.189 0.000 1.076 203 G CA 0.224 45.429 45.100 0.175 0.000 0.882 203 G HN 0.549 nan 8.290 nan 0.000 0.497 204 N N -1.268 117.547 118.700 0.192 0.000 2.727 204 N HA -0.221 4.519 4.740 0.000 0.000 0.251 204 N C 0.110 175.724 175.510 0.174 0.000 1.040 204 N CA 1.607 54.744 53.050 0.145 0.000 0.712 204 N CB -1.584 36.926 38.487 0.039 0.000 0.912 204 N HN 1.249 nan 8.380 nan 0.000 0.545 205 H N 0.545 119.721 119.070 0.176 0.000 3.004 205 H HA 0.208 4.765 4.556 0.000 0.000 0.316 205 H C 1.101 176.523 175.328 0.155 0.000 1.014 205 H CA 1.326 57.476 56.048 0.171 0.000 1.454 205 H CB 0.099 30.009 29.762 0.247 0.000 1.472 205 H HN 0.440 nan 8.280 nan 0.000 0.571 206 c N 3.502 121.859 118.600 -0.405 0.000 4.297 206 c HA -0.170 4.400 4.570 0.000 0.000 0.290 206 c C 1.669 175.740 174.090 -0.031 0.000 1.444 206 c CA 1.182 57.391 56.329 -0.200 0.000 1.982 206 c CB -2.419 40.038 42.510 -0.089 0.000 1.276 206 c HN 1.461 nan 8.230 nan 0.000 0.797 207 G N -0.537 108.252 108.800 -0.019 0.000 2.198 207 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 207 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 207 G C 0.514 175.379 174.900 -0.059 0.000 1.025 207 G CA 0.513 45.592 45.100 -0.035 0.000 0.769 207 G HN 1.039 nan 8.290 nan 0.000 0.507 208 I N 0.349 120.899 120.570 -0.033 0.000 2.248 208 I HA 0.047 4.217 4.170 0.000 0.000 0.248 208 I C 2.425 178.411 176.117 -0.218 0.000 1.107 208 I CA 2.789 64.022 61.300 -0.113 0.000 1.373 208 I CB 0.001 37.930 38.000 -0.118 0.000 1.055 208 I HN 0.616 nan 8.210 nan 0.000 0.418 209 A N -1.636 121.062 122.820 -0.203 0.000 2.500 209 A HA 0.272 4.592 4.320 0.000 0.000 0.267 209 A C 2.027 179.433 177.584 -0.298 0.000 1.290 209 A CA 0.413 52.315 52.037 -0.225 0.000 0.928 209 A CB -0.394 18.507 19.000 -0.165 0.000 1.066 209 A HN 0.316 nan 8.150 nan 0.000 0.516 210 S N -0.696 114.816 115.700 -0.313 0.000 2.428 210 S HA 0.105 4.575 4.470 0.000 0.000 0.230 210 S C 0.166 174.781 174.600 0.026 0.000 1.014 210 S CA 0.787 58.725 58.200 -0.436 0.000 0.957 210 S CB -0.124 62.966 63.200 -0.184 0.000 0.784 210 S HN 0.594 nan 8.310 nan 0.000 0.499 211 F N 2.055 121.947 119.950 -0.096 0.000 2.706 211 F HA 0.413 4.940 4.527 0.001 0.000 0.365 211 F C -3.303 172.491 175.800 -0.009 0.000 1.469 211 F CA -2.990 55.003 58.000 -0.012 0.000 1.110 211 F CB 0.753 39.762 39.000 0.014 0.000 1.893 211 F HN -0.090 nan 8.300 nan 0.000 0.573 212 P HA 0.569 nan 4.420 nan 0.000 0.298 212 P C -1.069 176.280 177.300 0.082 0.000 1.314 212 P CA -0.269 62.847 63.100 0.027 0.000 0.854 212 P CB 2.045 33.749 31.700 0.006 0.000 1.019 213 S N 1.435 117.186 115.700 0.085 0.000 2.570 213 S HA 0.823 5.293 4.470 0.000 0.000 0.270 213 S C -1.515 173.216 174.600 0.219 0.000 1.149 213 S CA -0.789 57.507 58.200 0.159 0.000 0.837 213 S CB 1.180 64.513 63.200 0.222 0.000 1.124 213 S HN 0.518 nan 8.310 nan 0.000 0.465 214 Y N -1.179 119.141 120.300 0.034 0.000 2.504 214 Y HA 0.909 5.459 4.550 0.000 0.000 0.344 214 Y C -3.381 172.305 175.900 -0.357 0.000 1.023 214 Y CA -2.514 55.499 58.100 -0.146 0.000 1.020 214 Y CB 1.556 39.951 38.460 -0.108 0.000 1.282 214 Y HN 0.578 nan 8.280 nan 0.000 0.454 215 P HA 0.430 nan 4.420 nan 0.000 0.283 215 P C -1.369 175.807 177.300 -0.208 0.000 1.278 215 P CA -0.447 62.259 63.100 -0.657 0.000 0.834 215 P CB 2.342 33.424 31.700 -1.029 0.000 1.150 216 E N -0.004 120.100 120.200 -0.159 0.000 2.293 216 E HA 0.393 4.743 4.350 0.000 0.000 0.270 216 E C 0.062 176.626 176.600 -0.061 0.000 0.879 216 E CA -0.967 55.398 56.400 -0.059 0.000 0.756 216 E CB 1.581 31.273 29.700 -0.014 0.000 1.208 216 E HN 0.282 nan 8.360 nan 0.000 0.428 217 I N 0.000 120.546 120.570 -0.040 0.000 2.984 217 I HA 0.000 4.170 4.170 0.000 0.000 0.288 217 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 217 I CB 0.000 37.991 38.000 -0.016 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494