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 1bp5_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVRWcAVSE HEATKcQSFR DHMKSVIPSD GPSVAcVKKA SYLDcIRAIA DATA SEQUENCE ANEADAVTLD AGLVYDAYLA PNNLKPVVAE FYGSKEDPQT FYYAVAVVKK DATA SEQUENCE DSGFQMNQLR GKKScHTGLG RSAGWNIPIG LLYcDLPEPR KPLEKAVANF DATA SEQUENCE FSGScAPcAD GTDFPQLcQL cPGcGcSTLN QYFGYSGAFK cLKDGAGDVA DATA SEQUENCE FVKHSTIFEN LANKADRDQY ELLcLDNTRK PVDEYKDcHL AQVPSHTVVA DATA SEQUENCE RSMGGKEDLI WELLNQAQEH FGKDKSKEFQ LFSSPHGKDL LFKDSAHGFL DATA SEQUENCE KVPPRMDAKM YLGYEYVTAI RNLREGTc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.294 56.287 0.011 0.000 0.838 4 K CB 0.000 32.502 32.500 0.003 0.000 1.064 5 T N 1.928 116.488 114.554 0.011 0.000 2.743 5 T HA 0.385 4.733 4.350 -0.004 0.000 0.292 5 T C -0.041 174.680 174.700 0.036 0.000 0.972 5 T CA -0.287 61.820 62.100 0.013 0.000 0.967 5 T CB 1.930 70.799 68.868 0.001 0.000 0.926 5 T HN -0.224 nan 8.240 nan 0.000 0.459 6 V N 5.348 125.302 119.914 0.066 0.000 2.406 6 V HA 0.345 4.463 4.120 -0.004 0.000 0.272 6 V C 0.612 176.792 176.094 0.145 0.000 1.043 6 V CA -0.766 61.605 62.300 0.118 0.000 0.915 6 V CB 0.703 32.654 31.823 0.214 0.000 0.988 6 V HN 0.716 nan 8.190 nan 0.000 0.466 7 R N 4.695 125.251 120.500 0.094 0.000 2.235 7 R HA 0.198 4.536 4.340 -0.004 0.000 0.338 7 R C -0.433 175.922 176.300 0.092 0.000 1.087 7 R CA -0.283 55.870 56.100 0.089 0.000 0.948 7 R CB 0.762 31.078 30.300 0.026 0.000 1.099 7 R HN 0.714 nan 8.270 nan 0.000 0.483 8 W N 3.790 125.116 121.300 0.042 0.000 2.251 8 W HA 0.191 4.848 4.660 -0.004 0.000 0.329 8 W C -0.359 176.179 176.519 0.031 0.000 1.234 8 W CA -0.692 56.687 57.345 0.057 0.000 1.228 8 W CB 1.458 30.981 29.460 0.105 0.000 1.135 8 W HN 0.405 nan 8.180 nan 0.000 0.576 9 c N 5.084 123.597 118.600 -0.145 0.000 2.329 9 c HA 0.780 5.348 4.570 -0.004 0.000 0.329 9 c C 0.192 174.360 174.090 0.130 0.000 1.275 9 c CA -0.307 56.018 56.329 -0.007 0.000 1.726 9 c CB -0.369 42.083 42.510 -0.097 0.000 2.291 9 c HN 0.606 nan 8.230 nan 0.000 0.514 10 A N 3.871 126.764 122.820 0.120 0.000 2.325 10 A HA 0.640 4.957 4.320 -0.004 0.000 0.333 10 A C 0.457 178.046 177.584 0.009 0.000 1.155 10 A CA -0.158 51.940 52.037 0.102 0.000 0.814 10 A CB 1.068 20.124 19.000 0.092 0.000 1.206 10 A HN 1.696 nan 8.150 nan 0.000 0.482 11 V N -0.417 119.472 119.914 -0.042 0.000 3.376 11 V HA 0.482 4.600 4.120 -0.004 0.000 0.313 11 V C 0.233 176.254 176.094 -0.122 0.000 1.393 11 V CA 0.764 62.977 62.300 -0.144 0.000 1.125 11 V CB -1.571 30.018 31.823 -0.390 0.000 1.037 11 V HN 1.400 nan 8.190 nan 0.000 0.440 12 S N -1.703 113.956 115.700 -0.068 0.000 2.636 12 S HA 0.413 4.881 4.470 -0.004 0.000 0.266 12 S C 0.181 174.732 174.600 -0.081 0.000 1.147 12 S CA -0.187 57.966 58.200 -0.078 0.000 0.815 12 S CB 1.362 64.526 63.200 -0.060 0.000 1.119 12 S HN 0.172 nan 8.310 nan 0.000 0.470 13 E N 0.086 120.190 120.200 -0.159 0.000 2.208 13 E HA -0.100 4.247 4.350 -0.004 0.000 0.193 13 E C 1.283 177.786 176.600 -0.160 0.000 0.988 13 E CA 1.254 57.546 56.400 -0.180 0.000 0.828 13 E CB -0.330 29.234 29.700 -0.227 0.000 0.763 13 E HN 0.730 nan 8.360 nan 0.000 0.478 14 H N 0.651 119.720 119.070 -0.002 0.000 2.395 14 H HA -0.002 4.552 4.556 -0.004 0.000 0.299 14 H C 1.939 177.275 175.328 0.014 0.000 1.070 14 H CA 0.825 56.880 56.048 0.011 0.000 1.356 14 H CB 0.225 30.026 29.762 0.064 0.000 1.401 14 H HN 0.121 nan 8.280 nan 0.000 0.524 15 E N 0.527 120.803 120.200 0.127 0.000 2.106 15 E HA -0.143 4.205 4.350 -0.004 0.000 0.192 15 E C 2.394 179.035 176.600 0.068 0.000 0.984 15 E CA 0.636 57.091 56.400 0.091 0.000 0.806 15 E CB -0.003 29.742 29.700 0.075 0.000 0.750 15 E HN 0.482 nan 8.360 nan 0.000 0.458 16 A N 0.883 123.725 122.820 0.036 0.000 1.873 16 A HA -0.147 4.170 4.320 -0.004 0.000 0.215 16 A C 2.391 179.981 177.584 0.010 0.000 1.186 16 A CA 1.765 53.817 52.037 0.026 0.000 0.616 16 A CB -0.828 18.171 19.000 -0.003 0.000 0.823 16 A HN 0.160 nan 8.150 nan 0.000 0.442 17 T N -0.181 114.352 114.554 -0.034 0.000 2.684 17 T HA -0.172 4.175 4.350 -0.004 0.000 0.267 17 T C 1.981 176.655 174.700 -0.045 0.000 1.036 17 T CA 1.728 63.764 62.100 -0.107 0.000 1.148 17 T CB -0.208 68.497 68.868 -0.273 0.000 0.863 17 T HN 0.586 nan 8.240 nan 0.000 0.436 18 K N 0.191 120.615 120.400 0.040 0.000 2.097 18 K HA -0.111 4.207 4.320 -0.004 0.000 0.206 18 K C 2.658 179.382 176.600 0.206 0.000 1.049 18 K CA 1.238 57.637 56.287 0.186 0.000 0.933 18 K CB -0.477 32.136 32.500 0.188 0.000 0.717 18 K HN 0.398 nan 8.250 nan 0.000 0.442 19 c N 1.370 120.051 118.600 0.135 0.000 2.446 19 c HA -0.032 4.536 4.570 -0.004 0.000 0.277 19 c C 2.523 176.673 174.090 0.100 0.000 1.275 19 c CA 0.940 57.365 56.329 0.161 0.000 1.727 19 c CB -0.661 41.932 42.510 0.138 0.000 2.010 19 c HN 0.535 nan 8.230 nan 0.000 0.486 20 Q N -0.065 119.759 119.800 0.040 0.000 2.124 20 Q HA -0.158 4.180 4.340 -0.004 0.000 0.202 20 Q C 2.518 178.481 176.000 -0.062 0.000 0.977 20 Q CA 1.856 57.645 55.803 -0.023 0.000 0.850 20 Q CB -0.319 28.403 28.738 -0.027 0.000 0.901 20 Q HN 0.710 nan 8.270 nan 0.000 0.429 21 S N -0.041 115.658 115.700 -0.001 0.000 2.383 21 S HA -0.126 4.342 4.470 -0.004 0.000 0.227 21 S C 1.560 175.976 174.600 -0.308 0.000 1.026 21 S CA 0.634 58.827 58.200 -0.012 0.000 0.981 21 S CB -0.218 63.127 63.200 0.242 0.000 0.818 21 S HN 0.434 nan 8.310 nan 0.000 0.472 22 F N 3.269 122.914 119.950 -0.509 0.000 2.075 22 F HA 0.016 4.541 4.527 -0.004 0.000 0.297 22 F C 2.312 177.754 175.800 -0.598 0.000 1.113 22 F CA 1.968 59.426 58.000 -0.903 0.000 1.218 22 F CB -1.137 37.723 39.000 -0.234 0.000 0.984 22 F HN 0.161 nan 8.300 nan 0.000 0.472 23 R N 0.416 120.592 120.500 -0.541 0.000 2.094 23 R HA -0.211 4.127 4.340 -0.004 0.000 0.239 23 R C 1.914 177.969 176.300 -0.409 0.000 1.137 23 R CA 2.378 58.166 56.100 -0.520 0.000 0.943 23 R CB -0.802 29.334 30.300 -0.274 0.000 0.850 23 R HN 0.250 nan 8.270 nan 0.000 0.433 24 D N -0.671 119.528 120.400 -0.334 0.000 2.182 24 D HA -0.143 4.495 4.640 -0.004 0.000 0.201 24 D C 1.757 177.826 176.300 -0.384 0.000 0.986 24 D CA 1.388 55.199 54.000 -0.315 0.000 0.847 24 D CB -0.293 40.332 40.800 -0.293 0.000 0.942 24 D HN 0.521 nan 8.370 nan 0.000 0.467 25 H N -0.865 117.920 119.070 -0.474 0.000 2.448 25 H HA 0.122 4.676 4.556 -0.004 0.000 0.292 25 H C 2.033 177.230 175.328 -0.219 0.000 1.035 25 H CA 0.561 56.360 56.048 -0.416 0.000 1.349 25 H CB 0.226 29.471 29.762 -0.861 0.000 1.425 25 H HN -0.037 nan 8.280 nan 0.000 0.539 26 M N 0.316 119.782 119.600 -0.223 0.000 2.175 26 M HA -0.140 4.338 4.480 -0.004 0.000 0.264 26 M C 1.796 178.027 176.300 -0.116 0.000 1.063 26 M CA 1.273 56.509 55.300 -0.107 0.000 1.119 26 M CB -0.322 32.070 32.600 -0.346 0.000 1.377 26 M HN 0.132 nan 8.290 nan 0.000 0.415 27 K N 0.453 120.755 120.400 -0.163 0.000 2.148 27 K HA -0.035 4.283 4.320 -0.004 0.000 0.204 27 K C 1.934 178.475 176.600 -0.098 0.000 1.050 27 K CA 1.535 57.745 56.287 -0.128 0.000 0.942 27 K CB -0.576 31.841 32.500 -0.139 0.000 0.724 27 K HN 0.471 nan 8.250 nan 0.000 0.446 28 S N 0.172 115.816 115.700 -0.094 0.000 2.607 28 S HA -0.035 4.433 4.470 -0.004 0.000 0.224 28 S C 1.594 176.169 174.600 -0.042 0.000 0.969 28 S CA 0.747 58.910 58.200 -0.061 0.000 0.927 28 S CB -0.223 62.941 63.200 -0.060 0.000 0.772 28 S HN 0.091 nan 8.310 nan 0.000 0.533 29 V N -3.051 116.814 119.914 -0.082 0.000 3.382 29 V HA 0.579 4.697 4.120 -0.004 0.000 0.296 29 V C -0.014 175.981 176.094 -0.165 0.000 1.529 29 V CA -0.561 61.631 62.300 -0.181 0.000 1.048 29 V CB -0.405 31.113 31.823 -0.508 0.000 0.878 29 V HN 0.400 nan 8.190 nan 0.000 0.442 30 I N 2.699 123.209 120.570 -0.100 0.000 2.608 30 I HA 0.520 4.688 4.170 -0.004 0.000 0.295 30 I C -2.462 173.636 176.117 -0.030 0.000 1.049 30 I CA -2.076 59.197 61.300 -0.046 0.000 1.063 30 I CB 2.856 40.833 38.000 -0.038 0.000 1.248 30 I HN 0.030 nan 8.210 nan 0.000 0.424 31 P HA 0.120 nan 4.420 nan 0.000 0.271 31 P C 0.282 177.572 177.300 -0.017 0.000 1.216 31 P CA -0.102 62.991 63.100 -0.012 0.000 0.771 31 P CB 1.110 32.809 31.700 -0.002 0.000 0.864 32 S N 1.605 117.292 115.700 -0.021 0.000 2.520 32 S HA -0.175 4.293 4.470 -0.004 0.000 0.249 32 S C 0.936 175.527 174.600 -0.016 0.000 0.983 32 S CA 1.708 59.894 58.200 -0.023 0.000 0.958 32 S CB -0.757 62.428 63.200 -0.025 0.000 0.750 32 S HN 0.687 nan 8.310 nan 0.000 0.527 33 D N 0.263 120.658 120.400 -0.009 0.000 2.349 33 D HA 0.191 4.829 4.640 -0.004 0.000 0.224 33 D C 1.054 177.354 176.300 -0.000 0.000 1.029 33 D CA 0.275 54.273 54.000 -0.003 0.000 0.879 33 D CB -0.115 40.685 40.800 0.000 0.000 0.906 33 D HN 0.305 nan 8.370 nan 0.000 0.528 34 G N 0.759 109.556 108.800 -0.004 0.000 2.532 34 G HA2 0.443 4.401 3.960 -0.004 0.000 0.291 34 G HA3 0.443 4.401 3.960 -0.004 0.000 0.291 34 G C -2.473 172.424 174.900 -0.005 0.000 1.349 34 G CA -1.515 43.585 45.100 -0.000 0.000 1.038 34 G HN -0.038 nan 8.290 nan 0.000 0.518 35 P HA 0.248 nan 4.420 nan 0.000 0.275 35 P C -0.562 176.718 177.300 -0.033 0.000 1.228 35 P CA -0.085 63.014 63.100 -0.002 0.000 0.786 35 P CB 1.538 33.245 31.700 0.011 0.000 0.927 36 S N 0.891 116.569 115.700 -0.036 0.000 2.588 36 S HA 0.585 5.052 4.470 -0.004 0.000 0.275 36 S C -0.672 173.887 174.600 -0.070 0.000 1.130 36 S CA -0.762 57.388 58.200 -0.084 0.000 0.855 36 S CB 1.040 64.196 63.200 -0.073 0.000 1.116 36 S HN 0.185 nan 8.310 nan 0.000 0.472 37 V N 0.977 120.805 119.914 -0.144 0.000 2.612 37 V HA 0.890 5.008 4.120 -0.004 0.000 0.301 37 V C 0.299 176.366 176.094 -0.045 0.000 1.046 37 V CA -0.366 61.882 62.300 -0.088 0.000 0.946 37 V CB 1.303 32.974 31.823 -0.254 0.000 1.003 37 V HN 1.305 nan 8.190 nan 0.000 0.459 38 A N 2.573 125.413 122.820 0.034 0.000 2.393 38 A HA 0.684 5.002 4.320 -0.004 0.000 0.306 38 A C -0.844 176.792 177.584 0.087 0.000 1.050 38 A CA -0.378 51.678 52.037 0.033 0.000 0.724 38 A CB 1.366 20.383 19.000 0.028 0.000 1.248 38 A HN 0.825 nan 8.150 nan 0.000 0.424 39 c N 2.435 121.073 118.600 0.064 0.000 2.264 39 c HA 0.627 5.195 4.570 -0.004 0.000 0.324 39 c C 0.312 174.442 174.090 0.067 0.000 1.267 39 c CA -0.568 55.821 56.329 0.099 0.000 1.618 39 c CB 0.052 42.605 42.510 0.072 0.000 2.278 39 c HN 0.621 nan 8.230 nan 0.000 0.499 40 V N 4.008 123.970 119.914 0.079 0.000 2.547 40 V HA 0.535 4.653 4.120 -0.004 0.000 0.299 40 V C 0.022 176.138 176.094 0.036 0.000 1.040 40 V CA -0.576 61.746 62.300 0.038 0.000 0.913 40 V CB 1.722 33.556 31.823 0.018 0.000 0.992 40 V HN 0.763 nan 8.190 nan 0.000 0.449 41 K N 3.911 124.318 120.400 0.012 0.000 2.413 41 K HA 0.519 4.836 4.320 -0.004 0.000 0.257 41 K C -1.071 175.521 176.600 -0.014 0.000 0.946 41 K CA -0.730 55.557 56.287 0.001 0.000 0.823 41 K CB 1.333 33.829 32.500 -0.008 0.000 1.109 41 K HN 0.535 nan 8.250 nan 0.000 0.427 42 K N 1.321 121.707 120.400 -0.024 0.000 2.316 42 K HA 0.471 4.789 4.320 -0.004 0.000 0.234 42 K C 0.318 176.887 176.600 -0.053 0.000 1.054 42 K CA -0.614 55.653 56.287 -0.034 0.000 0.879 42 K CB 1.611 34.093 32.500 -0.031 0.000 1.252 42 K HN 0.596 nan 8.250 nan 0.000 0.471 43 A N -0.018 122.771 122.820 -0.051 0.000 2.147 43 A HA 0.111 4.428 4.320 -0.004 0.000 0.211 43 A C 0.277 177.807 177.584 -0.089 0.000 1.160 43 A CA 0.790 52.790 52.037 -0.061 0.000 0.781 43 A CB -0.050 18.926 19.000 -0.039 0.000 0.842 43 A HN 0.643 nan 8.150 nan 0.000 0.475 44 S N -3.479 112.163 115.700 -0.098 0.000 2.588 44 S HA 0.498 4.965 4.470 -0.004 0.000 0.269 44 S C 0.158 174.693 174.600 -0.108 0.000 1.157 44 S CA -0.551 57.568 58.200 -0.135 0.000 0.824 44 S CB 0.076 63.258 63.200 -0.031 0.000 1.126 44 S HN 0.074 nan 8.310 nan 0.000 0.464 45 Y N 0.478 120.804 120.300 0.042 0.000 2.207 45 Y HA -0.050 4.497 4.550 -0.004 0.000 0.287 45 Y C 2.350 178.264 175.900 0.024 0.000 1.156 45 Y CA 1.586 59.710 58.100 0.041 0.000 1.182 45 Y CB -0.439 38.061 38.460 0.066 0.000 0.979 45 Y HN 0.630 nan 8.280 nan 0.000 0.521 46 L N 0.117 121.446 121.223 0.175 0.000 2.141 46 L HA -0.150 4.188 4.340 -0.004 0.000 0.209 46 L C 1.580 178.480 176.870 0.049 0.000 1.094 46 L CA 1.836 56.736 54.840 0.099 0.000 0.763 46 L CB -0.672 41.438 42.059 0.086 0.000 0.908 46 L HN 0.079 nan 8.230 nan 0.000 0.437 47 D N -1.251 119.167 120.400 0.031 0.000 2.224 47 D HA -0.122 4.516 4.640 -0.004 0.000 0.205 47 D C 2.243 178.543 176.300 -0.000 0.000 0.965 47 D CA 1.264 55.267 54.000 0.006 0.000 0.852 47 D CB -0.163 40.632 40.800 -0.008 0.000 0.947 47 D HN 0.431 nan 8.370 nan 0.000 0.494 48 c N 0.316 118.922 118.600 0.010 0.000 2.457 48 c HA 0.056 4.624 4.570 -0.004 0.000 0.278 48 c C 2.817 176.899 174.090 -0.014 0.000 1.309 48 c CA -0.202 56.124 56.329 -0.006 0.000 1.735 48 c CB -0.736 41.778 42.510 0.007 0.000 1.992 48 c HN 0.313 nan 8.230 nan 0.000 0.493 49 I N 0.654 121.231 120.570 0.012 0.000 2.208 49 I HA -0.237 3.930 4.170 -0.004 0.000 0.245 49 I C 2.730 178.835 176.117 -0.021 0.000 1.097 49 I CA 1.586 62.883 61.300 -0.004 0.000 1.363 49 I CB -0.379 37.631 38.000 0.018 0.000 1.051 49 I HN 0.347 nan 8.210 nan 0.000 0.413 50 R N 0.443 120.935 120.500 -0.013 0.000 2.092 50 R HA -0.095 4.243 4.340 -0.004 0.000 0.231 50 R C 2.424 178.708 176.300 -0.027 0.000 1.119 50 R CA 1.348 57.436 56.100 -0.021 0.000 0.970 50 R CB -0.447 29.845 30.300 -0.014 0.000 0.864 50 R HN 0.356 nan 8.270 nan 0.000 0.440 51 A N 1.387 124.191 122.820 -0.027 0.000 1.902 51 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 51 A C 2.153 179.713 177.584 -0.041 0.000 1.181 51 A CA 1.162 53.180 52.037 -0.031 0.000 0.623 51 A CB -0.463 18.518 19.000 -0.031 0.000 0.818 51 A HN 0.160 nan 8.150 nan 0.000 0.443 52 I N -0.148 120.391 120.570 -0.053 0.000 2.142 52 I HA -0.300 3.868 4.170 -0.004 0.000 0.240 52 I C 2.996 179.082 176.117 -0.051 0.000 1.078 52 I CA 1.181 62.442 61.300 -0.066 0.000 1.343 52 I CB -0.479 37.468 38.000 -0.089 0.000 1.046 52 I HN 0.351 nan 8.210 nan 0.000 0.405 53 A N 0.799 123.591 122.820 -0.046 0.000 1.940 53 A HA -0.140 4.178 4.320 -0.004 0.000 0.219 53 A C 2.307 179.869 177.584 -0.035 0.000 1.176 53 A CA 1.858 53.870 52.037 -0.042 0.000 0.631 53 A CB -0.759 18.215 19.000 -0.044 0.000 0.814 53 A HN 0.461 nan 8.150 nan 0.000 0.446 54 A N -1.238 121.563 122.820 -0.033 0.000 2.276 54 A HA 0.254 4.572 4.320 -0.004 0.000 0.212 54 A C 0.932 178.501 177.584 -0.025 0.000 1.230 54 A CA 0.817 52.838 52.037 -0.027 0.000 0.844 54 A CB -0.739 18.246 19.000 -0.024 0.000 0.860 54 A HN 0.771 nan 8.150 nan 0.000 0.486 55 N N -0.813 117.870 118.700 -0.029 0.000 2.741 55 N HA -0.186 4.552 4.740 -0.004 0.000 0.250 55 N C 0.290 175.786 175.510 -0.024 0.000 1.115 55 N CA 1.580 54.614 53.050 -0.026 0.000 0.724 55 N CB -1.572 36.903 38.487 -0.020 0.000 1.090 55 N HN 0.718 nan 8.380 nan 0.000 0.558 56 E N -1.392 118.791 120.200 -0.027 0.000 2.460 56 E HA 0.450 4.798 4.350 -0.004 0.000 0.200 56 E C 0.258 176.842 176.600 -0.027 0.000 1.011 56 E CA 0.622 57.008 56.400 -0.023 0.000 0.912 56 E CB 0.518 30.206 29.700 -0.021 0.000 0.953 56 E HN 0.478 nan 8.360 nan 0.000 0.494 57 A N -0.009 122.787 122.820 -0.041 0.000 2.602 57 A HA 0.395 4.713 4.320 -0.004 0.000 0.290 57 A C -0.891 176.646 177.584 -0.079 0.000 1.114 57 A CA -0.696 51.307 52.037 -0.057 0.000 0.683 57 A CB 1.196 20.151 19.000 -0.075 0.000 1.281 57 A HN -0.067 nan 8.150 nan 0.000 0.416 58 D N -0.469 119.865 120.400 -0.111 0.000 2.597 58 D HA 0.427 5.065 4.640 -0.004 0.000 0.261 58 D C 0.593 176.753 176.300 -0.233 0.000 1.023 58 D CA 1.446 55.372 54.000 -0.124 0.000 0.927 58 D CB 0.777 41.538 40.800 -0.065 0.000 1.168 58 D HN 0.832 nan 8.370 nan 0.000 0.491 59 A N 0.529 123.080 122.820 -0.448 0.000 2.475 59 A HA 0.667 4.985 4.320 -0.004 0.000 0.301 59 A C -1.422 175.437 177.584 -1.209 0.000 1.059 59 A CA -0.613 50.949 52.037 -0.793 0.000 0.710 59 A CB 2.508 20.887 19.000 -1.035 0.000 1.288 59 A HN -0.047 nan 8.150 nan 0.000 0.408 60 V N 1.137 120.567 119.914 -0.807 0.000 2.891 60 V HA 0.622 4.740 4.120 -0.004 0.000 0.304 60 V C -0.691 175.318 176.094 -0.142 0.000 1.171 60 V CA -0.244 61.770 62.300 -0.476 0.000 0.943 60 V CB 2.502 34.209 31.823 -0.193 0.000 1.037 60 V HN 1.083 nan 8.190 nan 0.000 0.427 61 T N 7.756 122.354 114.554 0.074 0.000 2.806 61 T HA 0.732 5.080 4.350 -0.004 0.000 0.290 61 T C -0.387 174.189 174.700 -0.207 0.000 0.966 61 T CA -0.177 61.909 62.100 -0.024 0.000 1.060 61 T CB 0.805 69.684 68.868 0.018 0.000 0.927 61 T HN 0.532 nan 8.240 nan 0.000 0.485 62 L N 1.675 122.775 121.223 -0.206 0.000 2.327 62 L HA 0.559 4.897 4.340 -0.004 0.000 0.258 62 L C -0.080 176.853 176.870 0.106 0.000 1.024 62 L CA -1.363 53.414 54.840 -0.105 0.000 0.825 62 L CB 1.860 43.881 42.059 -0.063 0.000 1.386 62 L HN 0.488 nan 8.230 nan 0.000 0.417 63 D N 0.001 120.468 120.400 0.112 0.000 2.411 63 D HA 0.218 4.856 4.640 -0.004 0.000 0.251 63 D C 0.739 177.100 176.300 0.102 0.000 1.201 63 D CA 0.151 54.251 54.000 0.166 0.000 0.996 63 D CB 1.517 42.370 40.800 0.089 0.000 1.101 63 D HN 0.663 nan 8.370 nan 0.000 0.504 64 A N 0.589 123.458 122.820 0.081 0.000 1.940 64 A HA -0.108 4.209 4.320 -0.004 0.000 0.219 64 A C 1.992 179.691 177.584 0.192 0.000 1.176 64 A CA 2.180 54.218 52.037 0.002 0.000 0.631 64 A CB -0.996 17.805 19.000 -0.331 0.000 0.814 64 A HN 0.633 nan 8.150 nan 0.000 0.446 65 G N -0.680 108.302 108.800 0.303 0.000 2.443 65 G HA2 -0.046 3.912 3.960 -0.004 0.000 0.219 65 G HA3 -0.046 3.912 3.960 -0.004 0.000 0.219 65 G C 1.475 176.553 174.900 0.296 0.000 1.131 65 G CA 0.971 46.292 45.100 0.368 0.000 0.775 65 G HN 0.439 nan 8.290 nan 0.000 0.547 66 L N 0.019 121.345 121.223 0.172 0.000 2.270 66 L HA 0.076 4.414 4.340 -0.004 0.000 0.210 66 L C 2.841 179.788 176.870 0.128 0.000 1.104 66 L CA -0.016 54.892 54.840 0.113 0.000 0.804 66 L CB -0.071 41.977 42.059 -0.019 0.000 0.937 66 L HN 0.039 nan 8.230 nan 0.000 0.450 67 V N -0.730 119.272 119.914 0.146 0.000 2.343 67 V HA -0.344 3.773 4.120 -0.004 0.000 0.247 67 V C 2.258 178.482 176.094 0.217 0.000 1.051 67 V CA 1.946 64.335 62.300 0.150 0.000 1.036 67 V CB -0.602 31.313 31.823 0.154 0.000 0.654 67 V HN 0.429 nan 8.190 nan 0.000 0.451 68 Y N 1.464 121.881 120.300 0.195 0.000 2.128 68 Y HA -0.264 4.284 4.550 -0.004 0.000 0.284 68 Y C 2.418 178.503 175.900 0.308 0.000 1.154 68 Y CA 2.055 60.315 58.100 0.267 0.000 1.149 68 Y CB -0.470 38.157 38.460 0.278 0.000 0.976 68 Y HN 0.343 nan 8.280 nan 0.000 0.505 69 D N -0.024 120.424 120.400 0.080 0.000 2.117 69 D HA -0.174 4.464 4.640 -0.004 0.000 0.197 69 D C 2.302 178.562 176.300 -0.067 0.000 0.987 69 D CA 1.516 55.498 54.000 -0.029 0.000 0.829 69 D CB -0.602 40.246 40.800 0.079 0.000 0.961 69 D HN 0.476 nan 8.370 nan 0.000 0.460 70 A N 0.584 123.409 122.820 0.008 0.000 1.933 70 A HA -0.219 4.099 4.320 -0.004 0.000 0.218 70 A C 2.161 179.726 177.584 -0.032 0.000 1.175 70 A CA 1.519 53.553 52.037 -0.006 0.000 0.628 70 A CB -1.049 17.966 19.000 0.024 0.000 0.814 70 A HN 0.446 nan 8.150 nan 0.000 0.444 71 Y N 0.625 120.857 120.300 -0.114 0.000 2.145 71 Y HA 0.058 4.605 4.550 -0.004 0.000 0.286 71 Y C 0.707 176.520 175.900 -0.145 0.000 1.145 71 Y CA 0.496 58.527 58.100 -0.115 0.000 1.148 71 Y CB -0.713 37.684 38.460 -0.105 0.000 0.981 71 Y HN 0.180 nan 8.280 nan 0.000 0.507 72 L N 1.545 122.195 121.223 -0.955 0.000 2.517 72 L HA 0.032 4.370 4.340 -0.004 0.000 0.294 72 L C 0.811 177.381 176.870 -0.500 0.000 1.264 72 L CA 0.219 54.508 54.840 -0.919 0.000 0.839 72 L CB -0.225 41.513 42.059 -0.535 0.000 1.098 72 L HN 0.399 nan 8.230 nan 0.000 0.525 73 A N 3.107 125.694 122.820 -0.388 0.000 2.340 73 A HA 0.453 4.771 4.320 -0.004 0.000 0.268 73 A C -1.347 176.143 177.584 -0.156 0.000 1.100 73 A CA -1.049 50.854 52.037 -0.223 0.000 0.803 73 A CB -0.008 18.891 19.000 -0.170 0.000 1.043 73 A HN 0.703 nan 8.150 nan 0.000 0.488 74 P HA 0.035 nan 4.420 nan 0.000 0.255 74 P C 0.153 177.394 177.300 -0.099 0.000 1.301 74 P CA 0.243 63.286 63.100 -0.096 0.000 0.817 74 P CB -0.094 31.567 31.700 -0.064 0.000 1.259 75 N N 1.510 120.136 118.700 -0.123 0.000 2.135 75 N HA -0.104 4.634 4.740 -0.004 0.000 0.186 75 N C 0.333 175.782 175.510 -0.101 0.000 1.027 75 N CA 0.452 53.440 53.050 -0.103 0.000 0.849 75 N CB -0.527 37.900 38.487 -0.100 0.000 1.002 75 N HN -0.031 nan 8.380 nan 0.000 0.425 76 N N 0.616 119.227 118.700 -0.148 0.000 2.716 76 N HA -0.185 4.553 4.740 -0.004 0.000 0.250 76 N C -0.962 174.525 175.510 -0.039 0.000 1.033 76 N CA 0.726 53.714 53.050 -0.104 0.000 0.727 76 N CB -1.584 36.855 38.487 -0.080 0.000 0.950 76 N HN 0.379 nan 8.380 nan 0.000 0.541 77 L N -0.194 121.012 121.223 -0.029 0.000 2.421 77 L HA 0.394 4.732 4.340 -0.004 0.000 0.263 77 L C 1.014 177.900 176.870 0.027 0.000 1.122 77 L CA -0.376 54.458 54.840 -0.011 0.000 0.804 77 L CB 0.993 43.038 42.059 -0.023 0.000 1.150 77 L HN 0.132 nan 8.230 nan 0.000 0.457 78 K N 2.520 122.922 120.400 0.004 0.000 2.477 78 K HA 0.543 4.861 4.320 -0.004 0.000 0.255 78 K C -3.092 173.475 176.600 -0.054 0.000 0.952 78 K CA -2.019 54.268 56.287 0.001 0.000 0.826 78 K CB 2.335 34.837 32.500 0.003 0.000 1.331 78 K HN 0.109 nan 8.250 nan 0.000 0.437 79 P HA -0.002 nan 4.420 nan 0.000 0.271 79 P C 0.614 177.787 177.300 -0.211 0.000 1.216 79 P CA -0.259 62.703 63.100 -0.230 0.000 0.771 79 P CB 0.985 32.355 31.700 -0.550 0.000 0.864 80 V N 1.354 121.183 119.914 -0.141 0.000 3.229 80 V HA 0.265 4.383 4.120 -0.004 0.000 0.239 80 V C 0.282 176.349 176.094 -0.045 0.000 1.390 80 V CA 0.368 62.617 62.300 -0.085 0.000 1.231 80 V CB 0.489 32.301 31.823 -0.018 0.000 1.025 80 V HN 0.226 nan 8.190 nan 0.000 0.461 81 V N 0.798 120.728 119.914 0.027 0.000 2.925 81 V HA 0.960 5.078 4.120 -0.004 0.000 0.311 81 V C -0.144 176.067 176.094 0.195 0.000 1.104 81 V CA -0.056 62.330 62.300 0.143 0.000 0.954 81 V CB 1.499 33.491 31.823 0.282 0.000 1.022 81 V HN 0.736 nan 8.190 nan 0.000 0.427 82 A N 2.046 125.032 122.820 0.277 0.000 2.386 82 A HA 0.855 5.172 4.320 -0.004 0.000 0.308 82 A C -0.706 177.123 177.584 0.407 0.000 1.128 82 A CA -0.669 51.548 52.037 0.300 0.000 0.789 82 A CB 1.470 20.593 19.000 0.206 0.000 1.325 82 A HN 0.815 nan 8.150 nan 0.000 0.437 83 E N 0.242 120.599 120.200 0.262 0.000 2.216 83 E HA 0.522 4.870 4.350 -0.004 0.000 0.279 83 E C -1.231 175.199 176.600 -0.283 0.000 0.997 83 E CA -0.248 56.073 56.400 -0.132 0.000 0.817 83 E CB 1.270 30.898 29.700 -0.120 0.000 1.096 83 E HN 0.508 nan 8.360 nan 0.000 0.393 84 F N 1.283 120.872 119.950 -0.602 0.000 2.575 84 F HA 0.692 5.217 4.527 -0.003 0.000 0.330 84 F C -1.122 174.144 175.800 -0.891 0.000 1.056 84 F CA -0.810 56.918 58.000 -0.453 0.000 0.964 84 F CB 0.673 39.580 39.000 -0.156 0.000 1.258 84 F HN 0.298 nan 8.300 nan 0.000 0.484 85 Y N -0.578 119.737 120.300 0.025 0.000 2.715 85 Y HA 0.689 5.237 4.550 -0.003 0.000 0.331 85 Y C 0.965 176.799 175.900 -0.110 0.000 1.197 85 Y CA -0.904 56.996 58.100 -0.334 0.000 1.079 85 Y CB 1.149 39.401 38.460 -0.345 0.000 1.298 85 Y HN 1.012 nan 8.280 nan 0.000 0.477 86 G N 0.846 109.565 108.800 -0.134 0.000 4.766 86 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.314 86 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.314 86 G C 0.100 175.192 174.900 0.320 0.000 1.427 86 G CA 0.739 45.898 45.100 0.099 0.000 1.024 86 G HN 1.526 nan 8.290 nan 0.000 0.754 87 S N -1.027 114.855 115.700 0.304 0.000 2.776 87 S HA 0.757 5.225 4.470 -0.004 0.000 0.292 87 S C 0.505 175.195 174.600 0.150 0.000 1.187 87 S CA 0.318 58.676 58.200 0.263 0.000 0.834 87 S CB 1.858 65.133 63.200 0.125 0.000 1.199 87 S HN 0.596 nan 8.310 nan 0.000 0.514 88 K N 0.486 120.917 120.400 0.051 0.000 2.262 88 K HA 0.214 4.532 4.320 -0.004 0.000 0.200 88 K C 1.367 177.899 176.600 -0.113 0.000 1.049 88 K CA 0.901 57.115 56.287 -0.121 0.000 0.979 88 K CB -0.453 32.020 32.500 -0.045 0.000 0.773 88 K HN 0.589 nan 8.250 nan 0.000 0.474 89 E N 1.293 121.470 120.200 -0.039 0.000 2.016 89 E HA -0.103 4.245 4.350 -0.004 0.000 0.190 89 E C 0.201 176.782 176.600 -0.031 0.000 0.985 89 E CA 1.137 57.519 56.400 -0.030 0.000 0.802 89 E CB -0.031 29.665 29.700 -0.007 0.000 0.762 89 E HN 0.085 nan 8.360 nan 0.000 0.448 90 D N 0.573 120.970 120.400 -0.005 0.000 2.483 90 D HA 0.163 4.801 4.640 -0.004 0.000 0.281 90 D C -2.630 173.693 176.300 0.039 0.000 1.174 90 D CA -2.402 51.606 54.000 0.014 0.000 0.938 90 D CB 0.676 41.493 40.800 0.029 0.000 1.002 90 D HN -0.060 nan 8.370 nan 0.000 0.501 91 P HA 0.175 nan 4.420 nan 0.000 0.287 91 P C -0.627 176.750 177.300 0.128 0.000 1.281 91 P CA -0.578 62.533 63.100 0.018 0.000 0.781 91 P CB 1.200 32.680 31.700 -0.366 0.000 0.903 92 Q N 2.153 122.091 119.800 0.229 0.000 2.257 92 Q HA 0.298 4.636 4.340 -0.004 0.000 0.255 92 Q C 1.068 177.250 176.000 0.304 0.000 0.920 92 Q CA 0.007 55.960 55.803 0.249 0.000 0.927 92 Q CB 1.364 30.238 28.738 0.226 0.000 1.229 92 Q HN 0.538 nan 8.270 nan 0.000 0.433 93 T N -2.105 112.554 114.554 0.176 0.000 2.958 93 T HA 0.343 4.691 4.350 -0.004 0.000 0.256 93 T C 0.285 174.783 174.700 -0.337 0.000 0.983 93 T CA 0.094 62.184 62.100 -0.017 0.000 0.924 93 T CB 0.248 69.015 68.868 -0.167 0.000 1.136 93 T HN 0.252 nan 8.240 nan 0.000 0.506 94 F N 1.653 121.548 119.950 -0.092 0.000 2.618 94 F HA 0.728 5.252 4.527 -0.004 0.000 0.332 94 F C -0.584 175.028 175.800 -0.314 0.000 1.061 94 F CA -1.745 56.042 58.000 -0.355 0.000 0.974 94 F CB 1.403 40.005 39.000 -0.665 0.000 1.310 94 F HN 0.189 nan 8.300 nan 0.000 0.491 95 Y N -1.007 119.144 120.300 -0.247 0.000 2.576 95 Y HA 0.771 5.319 4.550 -0.003 0.000 0.346 95 Y C -2.221 173.416 175.900 -0.439 0.000 1.018 95 Y CA -2.434 55.560 58.100 -0.175 0.000 1.050 95 Y CB 0.896 39.325 38.460 -0.052 0.000 1.280 95 Y HN 0.476 nan 8.280 nan 0.000 0.474 96 Y N 1.386 121.815 120.300 0.216 0.000 2.350 96 Y HA 0.735 5.283 4.550 -0.004 0.000 0.338 96 Y C -0.064 176.026 175.900 0.316 0.000 0.961 96 Y CA -1.201 56.932 58.100 0.056 0.000 1.100 96 Y CB 2.102 40.513 38.460 -0.082 0.000 1.179 96 Y HN 0.970 nan 8.280 nan 0.000 0.454 97 A N 3.645 126.706 122.820 0.402 0.000 2.309 97 A HA 0.658 4.976 4.320 -0.004 0.000 0.290 97 A C -0.195 177.620 177.584 0.385 0.000 1.206 97 A CA -0.419 51.871 52.037 0.421 0.000 0.850 97 A CB -0.357 18.867 19.000 0.374 0.000 1.118 97 A HN 0.697 nan 8.150 nan 0.000 0.523 98 V N -0.672 119.456 119.914 0.357 0.000 3.103 98 V HA 0.958 5.076 4.120 -0.004 0.000 0.318 98 V C 0.102 176.367 176.094 0.285 0.000 1.114 98 V CA -0.566 61.921 62.300 0.312 0.000 1.020 98 V CB 1.711 33.697 31.823 0.272 0.000 1.085 98 V HN 1.496 nan 8.190 nan 0.000 0.446 99 A N 1.704 124.660 122.820 0.227 0.000 2.483 99 A HA 0.758 5.076 4.320 -0.004 0.000 0.308 99 A C -0.548 177.058 177.584 0.036 0.000 1.291 99 A CA -0.508 51.606 52.037 0.129 0.000 0.774 99 A CB 0.547 19.711 19.000 0.274 0.000 1.134 99 A HN 1.134 nan 8.150 nan 0.000 0.471 100 V N 2.808 122.719 119.914 -0.006 0.000 2.607 100 V HA 0.588 4.706 4.120 -0.004 0.000 0.289 100 V C 0.555 176.663 176.094 0.023 0.000 1.053 100 V CA -0.210 62.118 62.300 0.047 0.000 0.996 100 V CB 0.926 32.805 31.823 0.092 0.000 0.995 100 V HN 0.971 nan 8.190 nan 0.000 0.476 101 V N 1.157 121.108 119.914 0.061 0.000 3.167 101 V HA 0.650 4.768 4.120 -0.004 0.000 0.310 101 V C -0.452 175.656 176.094 0.023 0.000 1.207 101 V CA -1.349 60.954 62.300 0.004 0.000 1.059 101 V CB 1.905 33.634 31.823 -0.156 0.000 1.079 101 V HN 0.801 nan 8.190 nan 0.000 0.446 102 K N 1.294 121.646 120.400 -0.080 0.000 2.218 102 K HA 0.313 4.630 4.320 -0.004 0.000 0.276 102 K C 0.118 176.601 176.600 -0.194 0.000 1.022 102 K CA -0.473 55.691 56.287 -0.205 0.000 0.946 102 K CB 0.885 33.279 32.500 -0.176 0.000 1.000 102 K HN 0.844 nan 8.250 nan 0.000 0.468 103 K N 3.242 123.511 120.400 -0.218 0.000 2.524 103 K HA -0.133 4.185 4.320 -0.004 0.000 0.279 103 K C -0.725 175.794 176.600 -0.135 0.000 0.993 103 K CA 0.716 56.910 56.287 -0.155 0.000 1.030 103 K CB 0.217 32.634 32.500 -0.139 0.000 0.891 103 K HN 0.719 nan 8.250 nan 0.000 0.488 104 D N 2.288 122.615 120.400 -0.123 0.000 2.701 104 D HA -0.150 4.488 4.640 -0.004 0.000 0.235 104 D C -0.009 176.229 176.300 -0.103 0.000 1.155 104 D CA 1.524 55.461 54.000 -0.105 0.000 0.649 104 D CB -1.394 39.363 40.800 -0.071 0.000 1.050 104 D HN 0.604 nan 8.370 nan 0.000 0.425 105 S N -1.395 114.205 115.700 -0.168 0.000 2.743 105 S HA 0.361 4.829 4.470 -0.004 0.000 0.230 105 S C 1.492 176.079 174.600 -0.022 0.000 0.950 105 S CA 0.202 58.349 58.200 -0.089 0.000 0.976 105 S CB 0.563 63.724 63.200 -0.065 0.000 0.779 105 S HN 0.794 nan 8.310 nan 0.000 0.487 106 G N 1.732 110.486 108.800 -0.076 0.000 2.395 106 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.300 106 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.300 106 G C -0.267 174.712 174.900 0.133 0.000 0.998 106 G CA 0.703 45.809 45.100 0.010 0.000 1.046 106 G HN 1.241 nan 8.290 nan 0.000 0.513 107 F N -3.020 116.933 119.950 0.005 0.000 2.665 107 F HA 0.773 5.298 4.527 -0.003 0.000 0.308 107 F C -0.581 175.238 175.800 0.031 0.000 1.112 107 F CA -1.693 56.317 58.000 0.017 0.000 0.972 107 F CB 0.901 39.912 39.000 0.019 0.000 1.295 107 F HN 0.090 nan 8.300 nan 0.000 0.440 108 Q N 1.831 121.763 119.800 0.220 0.000 2.427 108 Q HA 0.379 4.717 4.340 -0.004 0.000 0.232 108 Q C 0.921 177.073 176.000 0.254 0.000 1.018 108 Q CA -1.020 54.866 55.803 0.138 0.000 0.965 108 Q CB 1.461 30.251 28.738 0.086 0.000 1.232 108 Q HN 1.017 nan 8.270 nan 0.000 0.510 109 M N 2.087 121.805 119.600 0.197 0.000 2.106 109 M HA -0.234 4.244 4.480 -0.004 0.000 0.259 109 M C 1.119 177.556 176.300 0.228 0.000 1.068 109 M CA 2.122 57.562 55.300 0.234 0.000 1.100 109 M CB -0.560 32.144 32.600 0.173 0.000 1.351 109 M HN 0.680 nan 8.290 nan 0.000 0.404 110 N N -0.567 118.234 118.700 0.168 0.000 2.515 110 N HA -0.101 4.637 4.740 -0.004 0.000 0.191 110 N C 0.366 175.954 175.510 0.129 0.000 1.182 110 N CA 0.670 53.803 53.050 0.138 0.000 0.879 110 N CB -0.564 37.980 38.487 0.094 0.000 0.984 110 N HN 0.627 nan 8.380 nan 0.000 0.453 111 Q N -0.234 119.666 119.800 0.167 0.000 2.135 111 Q HA 0.333 4.671 4.340 -0.004 0.000 0.231 111 Q C 0.926 176.953 176.000 0.045 0.000 0.817 111 Q CA -0.191 55.678 55.803 0.110 0.000 1.073 111 Q CB 0.541 29.376 28.738 0.162 0.000 1.176 111 Q HN 0.272 nan 8.270 nan 0.000 0.478 112 L N 0.193 121.482 121.223 0.111 0.000 2.291 112 L HA 0.008 4.346 4.340 -0.004 0.000 0.214 112 L C 1.226 177.870 176.870 -0.377 0.000 1.120 112 L CA 0.549 55.436 54.840 0.078 0.000 0.799 112 L CB -0.034 42.314 42.059 0.482 0.000 0.925 112 L HN 0.210 nan 8.230 nan 0.000 0.446 113 R N 0.356 120.450 120.500 -0.677 0.000 2.458 113 R HA 0.139 4.477 4.340 -0.004 0.000 0.303 113 R C 0.956 176.890 176.300 -0.610 0.000 1.013 113 R CA 1.018 56.419 56.100 -1.164 0.000 1.026 113 R CB 0.143 29.996 30.300 -0.745 0.000 0.948 113 R HN 0.294 nan 8.270 nan 0.000 0.417 114 G N 2.916 111.387 108.800 -0.549 0.000 2.175 114 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.244 114 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.244 114 G C -0.244 174.557 174.900 -0.165 0.000 0.982 114 G CA 0.040 44.980 45.100 -0.267 0.000 0.641 114 G HN 0.518 nan 8.290 nan 0.000 0.527 115 K N 0.032 120.361 120.400 -0.118 0.000 2.416 115 K HA 0.679 4.997 4.320 -0.004 0.000 0.244 115 K C 0.223 176.893 176.600 0.115 0.000 1.044 115 K CA -0.548 55.674 56.287 -0.108 0.000 0.972 115 K CB 0.907 33.191 32.500 -0.360 0.000 1.286 115 K HN 0.239 nan 8.250 nan 0.000 0.500 116 K N 0.720 121.103 120.400 -0.028 0.000 2.207 116 K HA 0.331 4.649 4.320 -0.004 0.000 0.255 116 K C -0.437 175.996 176.600 -0.280 0.000 0.941 116 K CA -0.570 55.680 56.287 -0.062 0.000 0.825 116 K CB 1.695 34.172 32.500 -0.039 0.000 1.119 116 K HN 0.704 nan 8.250 nan 0.000 0.430 117 S N 0.158 115.597 115.700 -0.436 0.000 2.536 117 S HA 0.566 5.034 4.470 -0.004 0.000 0.298 117 S C -0.600 173.853 174.600 -0.245 0.000 1.083 117 S CA -0.856 57.007 58.200 -0.563 0.000 0.995 117 S CB 0.997 63.556 63.200 -1.069 0.000 1.058 117 S HN 0.604 nan 8.310 nan 0.000 0.488 118 c N 3.582 121.985 118.600 -0.328 0.000 2.340 118 c HA 0.645 5.213 4.570 -0.004 0.000 0.323 118 c C -0.157 173.837 174.090 -0.162 0.000 1.260 118 c CA -0.595 55.636 56.329 -0.164 0.000 1.464 118 c CB -0.526 41.829 42.510 -0.258 0.000 2.156 118 c HN 0.902 nan 8.230 nan 0.000 0.476 119 H N 1.126 120.265 119.070 0.114 0.000 2.569 119 H HA 0.257 4.811 4.556 -0.003 0.000 0.357 119 H C 0.968 176.318 175.328 0.038 0.000 1.153 119 H CA -0.100 56.063 56.048 0.192 0.000 1.193 119 H CB 2.004 31.972 29.762 0.344 0.000 1.602 119 H HN 0.703 nan 8.280 nan 0.000 0.523 120 T N -0.046 114.533 114.554 0.042 0.000 2.833 120 T HA 0.085 4.433 4.350 -0.004 0.000 0.269 120 T C 1.013 175.583 174.700 -0.217 0.000 1.054 120 T CA 0.704 62.644 62.100 -0.267 0.000 1.135 120 T CB 0.122 68.590 68.868 -0.666 0.000 0.869 120 T HN 0.792 nan 8.240 nan 0.000 0.466 121 G N 0.159 108.951 108.800 -0.013 0.000 2.405 121 G HA2 0.419 4.377 3.960 -0.004 0.000 0.303 121 G HA3 0.419 4.377 3.960 -0.004 0.000 0.303 121 G C -1.443 173.441 174.900 -0.027 0.000 1.644 121 G CA -0.939 44.172 45.100 0.018 0.000 0.899 121 G HN 0.505 nan 8.290 nan 0.000 0.667 122 L N 1.608 122.700 121.223 -0.218 0.000 2.490 122 L HA 0.459 4.797 4.340 -0.004 0.000 0.274 122 L C 1.566 178.158 176.870 -0.464 0.000 1.201 122 L CA 1.954 56.370 54.840 -0.707 0.000 0.869 122 L CB 0.797 42.327 42.059 -0.882 0.000 1.123 122 L HN 2.179 nan 8.230 nan 0.000 0.484 123 G N 3.157 111.637 108.800 -0.534 0.000 2.199 123 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.254 123 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.254 123 G C 0.492 175.433 174.900 0.068 0.000 0.982 123 G CA 0.186 45.213 45.100 -0.121 0.000 0.632 123 G HN 0.627 nan 8.290 nan 0.000 0.529 124 R N 0.684 121.246 120.500 0.103 0.000 2.490 124 R HA 0.559 4.897 4.340 -0.004 0.000 0.278 124 R C 1.455 177.880 176.300 0.208 0.000 1.069 124 R CA 0.159 56.334 56.100 0.124 0.000 1.080 124 R CB 0.885 31.213 30.300 0.047 0.000 1.030 124 R HN 0.180 nan 8.270 nan 0.000 0.491 125 S N 1.743 117.567 115.700 0.207 0.000 2.344 125 S HA -0.211 4.257 4.470 -0.004 0.000 0.217 125 S C 1.951 176.715 174.600 0.274 0.000 1.033 125 S CA 1.646 60.002 58.200 0.260 0.000 1.017 125 S CB -0.232 63.178 63.200 0.350 0.000 0.941 125 S HN 0.788 nan 8.310 nan 0.000 0.430 126 A N 1.074 124.081 122.820 0.312 0.000 1.969 126 A HA 0.124 4.441 4.320 -0.004 0.000 0.218 126 A C 2.224 179.978 177.584 0.282 0.000 1.169 126 A CA 1.655 53.894 52.037 0.336 0.000 0.635 126 A CB -1.123 18.112 19.000 0.391 0.000 0.810 126 A HN 0.539 nan 8.150 nan 0.000 0.445 127 G N -2.963 105.979 108.800 0.237 0.000 2.551 127 G HA2 0.028 3.985 3.960 -0.004 0.000 0.216 127 G HA3 0.028 3.985 3.960 -0.004 0.000 0.216 127 G C 1.202 176.377 174.900 0.460 0.000 1.137 127 G CA 0.893 46.160 45.100 0.278 0.000 0.798 127 G HN 0.630 nan 8.290 nan 0.000 0.536 128 W N -0.231 121.142 121.300 0.122 0.000 5.014 128 W HA 0.069 4.728 4.660 -0.002 0.000 0.183 128 W C 1.398 177.912 176.519 -0.008 0.000 1.511 128 W CA 0.231 57.618 57.345 0.069 0.000 2.181 128 W CB -0.389 29.076 29.460 0.007 0.000 0.906 128 W HN 0.039 nan 8.180 nan 0.000 0.985 129 N N 1.945 120.804 118.700 0.264 0.000 2.021 129 N HA -0.224 4.514 4.740 -0.004 0.000 0.198 129 N C 1.720 177.171 175.510 -0.097 0.000 1.041 129 N CA 2.772 55.869 53.050 0.077 0.000 0.862 129 N CB -1.007 37.557 38.487 0.129 0.000 1.048 129 N HN 0.252 nan 8.380 nan 0.000 0.427 130 I N 1.423 121.973 120.570 -0.033 0.000 2.113 130 I HA -0.197 3.971 4.170 -0.004 0.000 0.238 130 I C -0.640 175.395 176.117 -0.138 0.000 1.070 130 I CA 1.285 62.548 61.300 -0.063 0.000 1.332 130 I CB -1.418 36.632 38.000 0.083 0.000 1.044 130 I HN 0.177 nan 8.210 nan 0.000 0.402 131 P HA -0.153 nan 4.420 nan 0.000 0.216 131 P C 1.817 178.864 177.300 -0.421 0.000 1.153 131 P CA 1.642 64.519 63.100 -0.372 0.000 0.848 131 P CB -0.121 31.072 31.700 -0.846 0.000 0.787 132 I N 0.011 120.272 120.570 -0.515 0.000 2.394 132 I HA -0.071 4.097 4.170 -0.004 0.000 0.251 132 I C 2.655 178.569 176.117 -0.337 0.000 1.136 132 I CA 1.545 62.499 61.300 -0.577 0.000 1.425 132 I CB -2.162 35.217 38.000 -1.035 0.000 1.079 132 I HN 0.011 nan 8.210 nan 0.000 0.425 133 G N 0.985 109.624 108.800 -0.269 0.000 2.402 133 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.216 133 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.216 133 G C 1.830 176.648 174.900 -0.137 0.000 1.162 133 G CA 0.238 45.226 45.100 -0.187 0.000 0.777 133 G HN 0.301 nan 8.290 nan 0.000 0.539 134 L N -0.305 120.825 121.223 -0.157 0.000 2.093 134 L HA 0.090 4.428 4.340 -0.004 0.000 0.208 134 L C 2.610 179.419 176.870 -0.101 0.000 1.085 134 L CA 0.556 55.332 54.840 -0.106 0.000 0.755 134 L CB -0.225 41.782 42.059 -0.086 0.000 0.904 134 L HN 0.165 nan 8.230 nan 0.000 0.435 135 L N -2.302 118.810 121.223 -0.185 0.000 2.558 135 L HA -0.106 4.232 4.340 -0.004 0.000 0.225 135 L C 2.186 178.866 176.870 -0.316 0.000 1.128 135 L CA 0.025 54.704 54.840 -0.268 0.000 0.868 135 L CB -0.477 41.309 42.059 -0.455 0.000 1.006 135 L HN 0.118 nan 8.230 nan 0.000 0.454 136 Y N 0.942 121.049 120.300 -0.321 0.000 2.024 136 Y HA -0.495 4.053 4.550 -0.004 0.000 0.257 136 Y C 2.550 178.310 175.900 -0.233 0.000 1.233 136 Y CA 2.198 60.130 58.100 -0.280 0.000 1.087 136 Y CB -0.694 37.644 38.460 -0.203 0.000 0.905 136 Y HN 0.202 nan 8.280 nan 0.000 0.503 137 c N 0.301 118.817 118.600 -0.140 0.000 2.449 137 c HA -0.084 4.484 4.570 -0.004 0.000 0.283 137 c C 1.988 175.968 174.090 -0.183 0.000 1.453 137 c CA 0.793 57.026 56.329 -0.160 0.000 1.779 137 c CB -1.293 41.214 42.510 -0.005 0.000 1.779 137 c HN 0.563 nan 8.230 nan 0.000 0.546 138 D N 0.739 121.008 120.400 -0.218 0.000 2.289 138 D HA 0.085 4.723 4.640 -0.004 0.000 0.207 138 D C 0.673 176.891 176.300 -0.137 0.000 0.966 138 D CA 0.337 54.268 54.000 -0.115 0.000 0.868 138 D CB -0.143 40.637 40.800 -0.033 0.000 0.943 138 D HN 0.432 nan 8.370 nan 0.000 0.514 139 L N 2.795 123.767 121.223 -0.418 0.000 2.490 139 L HA 0.159 4.497 4.340 -0.004 0.000 0.274 139 L C -1.914 174.856 176.870 -0.168 0.000 1.201 139 L CA -1.447 53.180 54.840 -0.356 0.000 0.869 139 L CB -0.204 41.521 42.059 -0.557 0.000 1.123 139 L HN -0.106 nan 8.230 nan 0.000 0.484 140 P HA 0.080 nan 4.420 nan 0.000 0.271 140 P C -0.726 176.523 177.300 -0.084 0.000 1.216 140 P CA -0.234 62.837 63.100 -0.048 0.000 0.771 140 P CB 0.679 32.371 31.700 -0.013 0.000 0.864 141 E N 3.772 123.926 120.200 -0.077 0.000 2.373 141 E HA 0.203 4.551 4.350 -0.004 0.000 0.263 141 E C -1.549 175.029 176.600 -0.037 0.000 1.073 141 E CA -1.603 54.756 56.400 -0.069 0.000 0.894 141 E CB -0.184 29.485 29.700 -0.052 0.000 1.008 141 E HN 0.471 nan 8.360 nan 0.000 0.420 142 P HA 0.041 nan 4.420 nan 0.000 0.271 142 P C -0.302 176.966 177.300 -0.055 0.000 1.226 142 P CA 0.129 63.213 63.100 -0.026 0.000 0.765 142 P CB 0.764 32.464 31.700 -0.001 0.000 0.835 143 R N 1.398 121.851 120.500 -0.077 0.000 2.275 143 R HA 0.086 4.424 4.340 -0.004 0.000 0.199 143 R C 0.447 176.725 176.300 -0.037 0.000 0.989 143 R CA 0.481 56.503 56.100 -0.130 0.000 1.016 143 R CB 0.207 30.348 30.300 -0.266 0.000 0.918 143 R HN 0.368 nan 8.270 nan 0.000 0.473 144 K N 1.439 121.841 120.400 0.004 0.000 2.345 144 K HA 0.324 4.642 4.320 -0.004 0.000 0.255 144 K C -2.354 174.259 176.600 0.021 0.000 0.934 144 K CA -2.221 54.082 56.287 0.027 0.000 0.801 144 K CB 1.877 34.409 32.500 0.053 0.000 1.137 144 K HN -0.066 nan 8.250 nan 0.000 0.424 145 P HA 0.076 nan 4.420 nan 0.000 0.271 145 P C 0.802 178.051 177.300 -0.084 0.000 1.218 145 P CA -0.545 62.544 63.100 -0.018 0.000 0.780 145 P CB 0.926 32.621 31.700 -0.009 0.000 0.901 146 L N 2.422 123.629 121.223 -0.026 0.000 2.131 146 L HA -0.157 4.181 4.340 -0.004 0.000 0.210 146 L C 2.269 179.111 176.870 -0.048 0.000 1.092 146 L CA 1.813 56.656 54.840 0.006 0.000 0.759 146 L CB -0.819 41.325 42.059 0.141 0.000 0.903 146 L HN 0.399 nan 8.230 nan 0.000 0.435 147 E N -0.452 119.629 120.200 -0.198 0.000 2.051 147 E HA -0.304 4.044 4.350 -0.004 0.000 0.192 147 E C 2.125 178.429 176.600 -0.495 0.000 0.991 147 E CA 1.552 57.751 56.400 -0.335 0.000 0.799 147 E CB -0.138 29.167 29.700 -0.658 0.000 0.748 147 E HN 0.484 nan 8.360 nan 0.000 0.449 148 K N 0.679 120.586 120.400 -0.822 0.000 2.057 148 K HA -0.118 4.200 4.320 -0.004 0.000 0.206 148 K C 2.148 178.689 176.600 -0.098 0.000 1.050 148 K CA 1.080 57.146 56.287 -0.368 0.000 0.935 148 K CB -0.089 32.316 32.500 -0.159 0.000 0.715 148 K HN 0.059 nan 8.250 nan 0.000 0.439 149 A N 0.636 123.385 122.820 -0.119 0.000 1.908 149 A HA -0.128 4.190 4.320 -0.004 0.000 0.218 149 A C 2.217 179.759 177.584 -0.069 0.000 1.181 149 A CA 1.753 53.733 52.037 -0.095 0.000 0.627 149 A CB -0.679 18.226 19.000 -0.159 0.000 0.818 149 A HN 0.179 nan 8.150 nan 0.000 0.445 150 V N -0.200 119.679 119.914 -0.058 0.000 2.343 150 V HA -0.237 3.881 4.120 -0.004 0.000 0.247 150 V C 3.034 179.245 176.094 0.196 0.000 1.051 150 V CA 1.877 64.187 62.300 0.016 0.000 1.036 150 V CB -1.246 30.611 31.823 0.058 0.000 0.654 150 V HN 0.617 nan 8.190 nan 0.000 0.451 151 A N 0.288 123.213 122.820 0.174 0.000 1.972 151 A HA -0.210 4.108 4.320 -0.004 0.000 0.219 151 A C 1.979 179.664 177.584 0.169 0.000 1.169 151 A CA 2.003 54.169 52.037 0.216 0.000 0.635 151 A CB -0.570 18.552 19.000 0.204 0.000 0.810 151 A HN 0.582 nan 8.150 nan 0.000 0.446 152 N N -1.792 116.972 118.700 0.106 0.000 2.446 152 N HA 0.029 4.767 4.740 -0.004 0.000 0.179 152 N C 1.103 176.640 175.510 0.045 0.000 1.054 152 N CA 0.617 53.706 53.050 0.066 0.000 0.905 152 N CB -0.314 38.195 38.487 0.038 0.000 0.973 152 N HN 0.557 nan 8.380 nan 0.000 0.448 153 F N 0.145 119.988 119.950 -0.178 0.000 2.219 153 F HA 0.232 4.756 4.527 -0.004 0.000 0.294 153 F C 0.132 175.681 175.800 -0.419 0.000 1.086 153 F CA 0.302 58.078 58.000 -0.374 0.000 1.330 153 F CB 0.071 38.714 39.000 -0.595 0.000 1.047 153 F HN -0.270 nan 8.300 nan 0.000 0.495 154 F N 0.457 120.479 119.950 0.120 0.000 2.399 154 F HA 0.236 4.761 4.527 -0.004 0.000 0.328 154 F C 1.706 177.512 175.800 0.009 0.000 1.084 154 F CA -0.629 57.387 58.000 0.027 0.000 1.053 154 F CB 0.976 40.080 39.000 0.174 0.000 1.209 154 F HN -0.145 nan 8.300 nan 0.000 0.502 155 S N -0.125 115.684 115.700 0.181 0.000 2.607 155 S HA 0.439 4.907 4.470 -0.004 0.000 0.224 155 S C 0.627 175.297 174.600 0.117 0.000 0.969 155 S CA 0.318 58.574 58.200 0.093 0.000 0.927 155 S CB -0.609 62.610 63.200 0.031 0.000 0.772 155 S HN 1.072 nan 8.310 nan 0.000 0.533 156 G N -0.582 108.323 108.800 0.176 0.000 2.378 156 G HA2 0.453 4.410 3.960 -0.004 0.000 0.302 156 G HA3 0.453 4.410 3.960 -0.004 0.000 0.302 156 G C -1.107 173.885 174.900 0.154 0.000 1.669 156 G CA -0.612 44.577 45.100 0.148 0.000 0.920 156 G HN 0.222 nan 8.290 nan 0.000 0.697 157 S N -1.355 114.447 115.700 0.171 0.000 2.720 157 S HA 0.787 5.255 4.470 -0.004 0.000 0.287 157 S C -1.175 173.534 174.600 0.181 0.000 1.168 157 S CA -0.537 57.762 58.200 0.166 0.000 0.832 157 S CB 1.866 65.234 63.200 0.280 0.000 1.166 157 S HN 1.671 nan 8.310 nan 0.000 0.493 158 c N 2.140 120.868 118.600 0.213 0.000 2.455 158 c HA 0.813 5.381 4.570 -0.004 0.000 0.321 158 c C -0.415 173.843 174.090 0.281 0.000 1.102 158 c CA -0.245 56.218 56.329 0.223 0.000 1.413 158 c CB -1.013 41.630 42.510 0.222 0.000 1.952 158 c HN 0.888 nan 8.230 nan 0.000 0.428 159 A N 7.659 130.610 122.820 0.218 0.000 2.664 159 A HA 0.669 4.987 4.320 -0.004 0.000 0.338 159 A C -2.792 174.837 177.584 0.074 0.000 1.280 159 A CA -1.172 50.951 52.037 0.143 0.000 0.809 159 A CB 0.175 19.207 19.000 0.053 0.000 1.114 159 A HN 0.687 nan 8.150 nan 0.000 0.479 160 P HA 0.201 nan 4.420 nan 0.000 0.264 160 P C 0.396 177.738 177.300 0.070 0.000 1.183 160 P CA 0.433 63.636 63.100 0.170 0.000 0.763 160 P CB 0.195 32.130 31.700 0.391 0.000 0.807 161 c N 1.047 119.663 118.600 0.028 0.000 4.912 161 c HA -0.095 4.472 4.570 -0.004 0.000 0.241 161 c C 1.162 175.205 174.090 -0.078 0.000 1.248 161 c CA 0.177 56.488 56.329 -0.029 0.000 1.473 161 c CB -2.660 39.837 42.510 -0.022 0.000 1.735 161 c HN 0.779 nan 8.230 nan 0.000 0.666 162 A N 0.431 123.208 122.820 -0.072 0.000 2.332 162 A HA 0.517 4.834 4.320 -0.004 0.000 0.258 162 A C 0.312 177.912 177.584 0.027 0.000 1.087 162 A CA 0.593 52.592 52.037 -0.064 0.000 0.802 162 A CB 0.201 19.180 19.000 -0.036 0.000 1.042 162 A HN 0.465 nan 8.150 nan 0.000 0.489 163 D N 1.335 121.800 120.400 0.108 0.000 2.508 163 D HA 0.271 4.908 4.640 -0.004 0.000 0.224 163 D C 1.277 177.625 176.300 0.080 0.000 1.171 163 D CA 0.579 54.638 54.000 0.100 0.000 1.006 163 D CB -0.129 40.774 40.800 0.172 0.000 1.073 163 D HN 0.501 nan 8.370 nan 0.000 0.513 164 G N 1.901 110.725 108.800 0.040 0.000 2.679 164 G HA2 -0.158 3.799 3.960 -0.004 0.000 0.212 164 G HA3 -0.158 3.799 3.960 -0.004 0.000 0.212 164 G C 1.390 176.267 174.900 -0.038 0.000 1.137 164 G CA 0.366 45.485 45.100 0.032 0.000 0.787 164 G HN 0.425 nan 8.290 nan 0.000 0.534 165 T N 0.316 114.818 114.554 -0.086 0.000 2.851 165 T HA -0.027 4.321 4.350 -0.004 0.000 0.262 165 T C 1.830 176.402 174.700 -0.213 0.000 1.043 165 T CA 1.108 63.139 62.100 -0.114 0.000 1.140 165 T CB -0.031 68.779 68.868 -0.097 0.000 0.872 165 T HN 0.234 nan 8.240 nan 0.000 0.446 166 D N -0.044 120.114 120.400 -0.404 0.000 2.277 166 D HA 0.074 4.712 4.640 -0.004 0.000 0.209 166 D C -0.303 175.403 176.300 -0.991 0.000 0.970 166 D CA 0.711 54.241 54.000 -0.783 0.000 0.874 166 D CB 0.276 40.374 40.800 -1.170 0.000 0.982 166 D HN 0.372 nan 8.370 nan 0.000 0.504 167 F N 1.036 121.007 119.950 0.034 0.000 2.531 167 F HA 0.275 4.801 4.527 -0.001 0.000 0.333 167 F C -1.711 174.123 175.800 0.055 0.000 1.292 167 F CA -2.219 55.812 58.000 0.052 0.000 1.184 167 F CB 1.298 40.338 39.000 0.067 0.000 1.426 167 F HN -0.208 nan 8.300 nan 0.000 0.559 168 P HA -0.259 nan 4.420 nan 0.000 0.216 168 P C 1.507 178.880 177.300 0.121 0.000 1.150 168 P CA 1.447 64.597 63.100 0.084 0.000 0.837 168 P CB 0.405 32.131 31.700 0.042 0.000 0.786 169 Q N -0.337 119.552 119.800 0.147 0.000 2.234 169 Q HA -0.113 4.225 4.340 -0.004 0.000 0.206 169 Q C 2.236 178.344 176.000 0.181 0.000 0.980 169 Q CA 0.831 56.725 55.803 0.152 0.000 0.869 169 Q CB -0.506 28.327 28.738 0.160 0.000 0.912 169 Q HN 0.284 nan 8.270 nan 0.000 0.436 170 L N -0.877 120.472 121.223 0.209 0.000 2.465 170 L HA -0.128 4.209 4.340 -0.004 0.000 0.224 170 L C 1.369 178.345 176.870 0.178 0.000 1.145 170 L CA 0.264 55.236 54.840 0.220 0.000 0.834 170 L CB 0.149 42.350 42.059 0.236 0.000 0.944 170 L HN 0.379 nan 8.230 nan 0.000 0.451 171 c N -1.889 116.798 118.600 0.145 0.000 3.243 171 c HA 0.064 4.632 4.570 -0.004 0.000 0.286 171 c C 2.236 176.394 174.090 0.112 0.000 1.373 171 c CA -0.665 55.737 56.329 0.121 0.000 1.749 171 c CB -0.272 42.291 42.510 0.088 0.000 2.313 171 c HN 0.497 nan 8.230 nan 0.000 0.644 172 Q N 1.260 121.130 119.800 0.116 0.000 2.173 172 Q HA -0.180 4.158 4.340 -0.004 0.000 0.208 172 Q C 1.698 177.762 176.000 0.106 0.000 0.989 172 Q CA 1.605 57.467 55.803 0.099 0.000 0.872 172 Q CB -0.005 28.794 28.738 0.101 0.000 0.909 172 Q HN 0.709 nan 8.270 nan 0.000 0.420 173 L N -0.588 120.717 121.223 0.138 0.000 2.509 173 L HA 0.102 4.440 4.340 -0.004 0.000 0.222 173 L C 0.789 177.810 176.870 0.251 0.000 1.123 173 L CA -0.056 54.897 54.840 0.188 0.000 0.856 173 L CB 0.502 42.663 42.059 0.170 0.000 0.985 173 L HN 0.377 nan 8.230 nan 0.000 0.456 174 c N -2.549 116.158 118.600 0.179 0.000 3.452 174 c HA 0.438 5.006 4.570 -0.004 0.000 0.251 174 c C -2.731 171.399 174.090 0.066 0.000 1.160 174 c CA -2.307 54.090 56.329 0.113 0.000 1.328 174 c CB -0.344 42.275 42.510 0.182 0.000 1.819 174 c HN -0.072 nan 8.230 nan 0.000 0.543 175 P HA 0.251 nan 4.420 nan 0.000 0.257 175 P C 1.320 178.628 177.300 0.014 0.000 1.162 175 P CA 2.871 65.987 63.100 0.025 0.000 0.762 175 P CB 0.108 31.813 31.700 0.009 0.000 0.753 176 G N 2.776 111.588 108.800 0.020 0.000 2.258 176 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.233 176 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.233 176 G C 0.552 175.460 174.900 0.014 0.000 1.006 176 G CA -0.215 44.889 45.100 0.007 0.000 0.620 176 G HN 0.635 nan 8.290 nan 0.000 0.511 177 c N 1.043 119.666 118.600 0.038 0.000 4.235 177 c HA -0.004 4.563 4.570 -0.004 0.000 0.301 177 c C 1.862 175.964 174.090 0.019 0.000 1.409 177 c CA 0.444 56.805 56.329 0.054 0.000 2.024 177 c CB -2.113 40.428 42.510 0.050 0.000 1.286 177 c HN 2.083 nan 8.230 nan 0.000 0.746 178 G N -0.179 108.616 108.800 -0.007 0.000 2.178 178 G HA2 0.183 4.141 3.960 -0.004 0.000 0.244 178 G HA3 0.183 4.141 3.960 -0.004 0.000 0.244 178 G C 0.629 175.443 174.900 -0.143 0.000 1.213 178 G CA 0.513 45.569 45.100 -0.074 0.000 0.912 178 G HN 1.064 nan 8.290 nan 0.000 0.474 179 c N 3.849 122.315 118.600 -0.222 0.000 2.293 179 c HA 0.638 5.206 4.570 -0.004 0.000 0.380 179 c C 1.116 174.684 174.090 -0.869 0.000 1.343 179 c CA -0.002 56.107 56.329 -0.366 0.000 1.754 179 c CB -2.789 39.625 42.510 -0.159 0.000 2.265 179 c HN 0.938 nan 8.230 nan 0.000 0.579 180 S N -1.398 113.656 115.700 -1.077 0.000 2.643 180 S HA 0.344 4.812 4.470 -0.004 0.000 0.270 180 S C 0.612 174.818 174.600 -0.657 0.000 1.166 180 S CA 0.366 57.945 58.200 -1.035 0.000 0.815 180 S CB 0.856 63.803 63.200 -0.422 0.000 1.139 180 S HN 0.430 nan 8.310 nan 0.000 0.472 181 T N 0.161 114.596 114.554 -0.198 0.000 3.098 181 T HA 0.043 4.391 4.350 -0.004 0.000 0.266 181 T C 1.613 176.327 174.700 0.023 0.000 1.145 181 T CA 0.311 62.475 62.100 0.106 0.000 1.092 181 T CB -0.446 68.516 68.868 0.157 0.000 0.908 181 T HN 0.503 nan 8.240 nan 0.000 0.526 182 L N 1.214 122.400 121.223 -0.061 0.000 2.265 182 L HA 0.097 4.435 4.340 -0.004 0.000 0.215 182 L C 0.853 177.698 176.870 -0.042 0.000 1.117 182 L CA 1.121 55.930 54.840 -0.052 0.000 0.782 182 L CB -0.904 41.109 42.059 -0.077 0.000 0.914 182 L HN 0.366 nan 8.230 nan 0.000 0.441 183 N N 0.280 118.961 118.700 -0.031 0.000 2.426 183 N HA 0.020 4.758 4.740 -0.004 0.000 0.257 183 N C 1.111 176.663 175.510 0.069 0.000 1.002 183 N CA -0.190 52.862 53.050 0.003 0.000 0.942 183 N CB 1.105 39.615 38.487 0.038 0.000 1.112 183 N HN 0.265 nan 8.380 nan 0.000 0.499 184 Q N 2.905 122.682 119.800 -0.039 0.000 2.234 184 Q HA -0.173 4.165 4.340 -0.004 0.000 0.206 184 Q C -0.054 176.065 176.000 0.197 0.000 0.980 184 Q CA 1.508 57.301 55.803 -0.018 0.000 0.869 184 Q CB -0.275 28.333 28.738 -0.217 0.000 0.912 184 Q HN 0.580 nan 8.270 nan 0.000 0.436 185 Y N -0.349 120.007 120.300 0.094 0.000 2.493 185 Y HA 0.284 4.832 4.550 -0.003 0.000 0.275 185 Y C -0.084 175.894 175.900 0.129 0.000 1.183 185 Y CA -1.914 56.238 58.100 0.086 0.000 1.258 185 Y CB -0.420 38.077 38.460 0.061 0.000 1.108 185 Y HN 0.126 nan 8.280 nan 0.000 0.521 186 F N 0.714 120.751 119.950 0.146 0.000 2.389 186 F HA 0.555 5.081 4.527 -0.002 0.000 0.337 186 F C 1.098 176.921 175.800 0.039 0.000 1.112 186 F CA 0.535 58.578 58.000 0.072 0.000 1.192 186 F CB 0.515 39.540 39.000 0.042 0.000 1.185 186 F HN 0.313 nan 8.300 nan 0.000 0.552 187 G N 4.476 112.623 108.800 -1.087 0.000 2.569 187 G HA2 -0.380 3.578 3.960 -0.004 0.000 0.259 187 G HA3 -0.380 3.578 3.960 -0.004 0.000 0.259 187 G C 0.173 174.742 174.900 -0.553 0.000 1.263 187 G CA 0.432 44.933 45.100 -0.999 0.000 0.928 187 G HN 0.765 nan 8.290 nan 0.000 0.572 188 Y N 0.535 120.699 120.300 -0.227 0.000 2.109 188 Y HA 0.003 4.551 4.550 -0.003 0.000 0.285 188 Y C 3.535 179.410 175.900 -0.041 0.000 1.131 188 Y CA 2.474 60.501 58.100 -0.121 0.000 1.121 188 Y CB -0.673 37.704 38.460 -0.139 0.000 0.987 188 Y HN 0.410 nan 8.280 nan 0.000 0.495 189 S N -0.436 115.342 115.700 0.130 0.000 2.368 189 S HA -0.118 4.350 4.470 -0.004 0.000 0.224 189 S C 2.364 177.051 174.600 0.144 0.000 1.029 189 S CA 0.955 59.244 58.200 0.149 0.000 0.988 189 S CB -1.003 62.270 63.200 0.121 0.000 0.838 189 S HN 0.642 nan 8.310 nan 0.000 0.462 190 G N 1.825 110.686 108.800 0.101 0.000 2.553 190 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.218 190 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.218 190 G C 1.596 176.535 174.900 0.064 0.000 1.195 190 G CA 1.172 46.364 45.100 0.154 0.000 0.779 190 G HN 0.590 nan 8.290 nan 0.000 0.577 191 A N 0.049 122.859 122.820 -0.015 0.000 1.902 191 A HA 0.047 4.365 4.320 -0.004 0.000 0.217 191 A C 2.222 179.751 177.584 -0.091 0.000 1.181 191 A CA 1.758 53.746 52.037 -0.080 0.000 0.623 191 A CB -0.561 18.393 19.000 -0.077 0.000 0.818 191 A HN 0.417 nan 8.150 nan 0.000 0.443 192 F N 0.748 120.619 119.950 -0.132 0.000 2.134 192 F HA -0.123 4.402 4.527 -0.004 0.000 0.299 192 F C 2.153 177.867 175.800 -0.143 0.000 1.097 192 F CA 2.068 59.979 58.000 -0.149 0.000 1.264 192 F CB -0.266 38.649 39.000 -0.142 0.000 1.001 192 F HN 0.239 nan 8.300 nan 0.000 0.479 193 K N -0.378 119.898 120.400 -0.207 0.000 2.097 193 K HA -0.243 4.075 4.320 -0.004 0.000 0.206 193 K C 2.478 178.825 176.600 -0.421 0.000 1.049 193 K CA 1.515 57.671 56.287 -0.218 0.000 0.933 193 K CB -0.799 31.760 32.500 0.100 0.000 0.717 193 K HN 0.485 nan 8.250 nan 0.000 0.442 194 c N 0.775 118.918 118.600 -0.763 0.000 2.413 194 c HA -0.111 4.456 4.570 -0.004 0.000 0.276 194 c C 2.509 176.245 174.090 -0.590 0.000 1.248 194 c CA 1.039 56.629 56.329 -1.232 0.000 1.742 194 c CB -0.879 41.025 42.510 -1.011 0.000 2.017 194 c HN 0.674 nan 8.230 nan 0.000 0.481 195 L N 1.431 122.388 121.223 -0.444 0.000 2.127 195 L HA 0.081 4.419 4.340 -0.004 0.000 0.203 195 L C 2.547 179.257 176.870 -0.267 0.000 1.080 195 L CA 2.316 56.977 54.840 -0.299 0.000 0.768 195 L CB -1.145 40.779 42.059 -0.225 0.000 0.924 195 L HN 0.403 nan 8.230 nan 0.000 0.444 196 K N -0.535 119.602 120.400 -0.437 0.000 2.063 196 K HA -0.213 4.105 4.320 -0.004 0.000 0.208 196 K C 1.370 177.875 176.600 -0.159 0.000 1.048 196 K CA 1.912 58.017 56.287 -0.304 0.000 0.928 196 K CB -0.238 31.965 32.500 -0.495 0.000 0.713 196 K HN 0.353 nan 8.250 nan 0.000 0.442 197 D N -0.447 119.859 120.400 -0.156 0.000 2.350 197 D HA -0.014 4.624 4.640 -0.004 0.000 0.216 197 D C 0.974 177.244 176.300 -0.049 0.000 0.968 197 D CA 1.219 55.189 54.000 -0.051 0.000 0.894 197 D CB 0.123 40.954 40.800 0.052 0.000 0.909 197 D HN 0.585 nan 8.370 nan 0.000 0.520 198 G N 0.104 108.846 108.800 -0.095 0.000 2.143 198 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.248 198 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.248 198 G C 1.207 176.074 174.900 -0.055 0.000 0.991 198 G CA 0.671 45.729 45.100 -0.070 0.000 0.689 198 G HN 0.500 nan 8.290 nan 0.000 0.522 199 A N -0.652 122.120 122.820 -0.079 0.000 1.929 199 A HA 0.562 4.879 4.320 -0.004 0.000 0.216 199 A C 1.710 179.252 177.584 -0.070 0.000 1.176 199 A CA 2.201 54.216 52.037 -0.037 0.000 0.628 199 A CB -0.060 18.935 19.000 -0.009 0.000 0.816 199 A HN 1.917 nan 8.150 nan 0.000 0.444 200 G N -2.254 106.466 108.800 -0.134 0.000 2.714 200 G HA2 0.460 4.418 3.960 -0.004 0.000 0.292 200 G HA3 0.460 4.418 3.960 -0.004 0.000 0.292 200 G C -0.531 174.309 174.900 -0.100 0.000 1.308 200 G CA -0.038 44.984 45.100 -0.130 0.000 0.964 200 G HN -0.018 nan 8.290 nan 0.000 0.484 201 D N -1.318 119.036 120.400 -0.076 0.000 2.240 201 D HA 0.050 4.688 4.640 -0.004 0.000 0.206 201 D C 0.540 176.897 176.300 0.095 0.000 0.963 201 D CA 0.866 54.900 54.000 0.057 0.000 0.863 201 D CB 1.243 42.068 40.800 0.042 0.000 0.973 201 D HN 0.130 nan 8.370 nan 0.000 0.501 202 V N -0.074 119.774 119.914 -0.110 0.000 2.925 202 V HA 0.677 4.795 4.120 -0.004 0.000 0.311 202 V C -1.757 174.006 176.094 -0.551 0.000 1.104 202 V CA -0.793 61.339 62.300 -0.280 0.000 0.954 202 V CB 2.067 33.686 31.823 -0.339 0.000 1.022 202 V HN 0.052 nan 8.190 nan 0.000 0.427 203 A N 5.599 128.105 122.820 -0.524 0.000 2.319 203 A HA 0.827 5.145 4.320 -0.004 0.000 0.310 203 A C -1.231 176.065 177.584 -0.479 0.000 1.152 203 A CA -0.367 51.395 52.037 -0.458 0.000 0.783 203 A CB 0.698 19.602 19.000 -0.160 0.000 1.184 203 A HN 0.713 nan 8.150 nan 0.000 0.474 204 F N 3.074 122.966 119.950 -0.097 0.000 2.368 204 F HA 0.469 4.994 4.527 -0.004 0.000 0.362 204 F C 0.694 176.519 175.800 0.041 0.000 1.137 204 F CA -0.216 57.776 58.000 -0.012 0.000 1.161 204 F CB 0.988 39.958 39.000 -0.049 0.000 1.265 204 F HN 0.513 nan 8.300 nan 0.000 0.530 205 V N 0.285 120.342 119.914 0.239 0.000 3.103 205 V HA 0.673 4.791 4.120 -0.004 0.000 0.311 205 V C -0.880 175.420 176.094 0.342 0.000 1.322 205 V CA -1.530 60.946 62.300 0.293 0.000 1.063 205 V CB 2.119 34.076 31.823 0.224 0.000 1.090 205 V HN 0.522 nan 8.190 nan 0.000 0.462 206 K N 0.222 120.834 120.400 0.353 0.000 2.095 206 K HA 0.452 4.770 4.320 -0.004 0.000 0.252 206 K C 1.282 177.922 176.600 0.067 0.000 0.977 206 K CA 0.042 56.450 56.287 0.202 0.000 0.900 206 K CB 1.030 33.532 32.500 0.004 0.000 1.060 206 K HN 0.967 nan 8.250 nan 0.000 0.449 207 H N 1.282 120.363 119.070 0.018 0.000 2.289 207 H HA -0.194 4.360 4.556 -0.004 0.000 0.294 207 H C 1.386 176.639 175.328 -0.125 0.000 1.095 207 H CA 2.579 58.545 56.048 -0.137 0.000 1.256 207 H CB -0.857 28.616 29.762 -0.482 0.000 1.359 207 H HN 0.731 nan 8.280 nan 0.000 0.487 208 S N 0.481 115.471 115.700 -1.183 0.000 2.419 208 S HA -0.173 4.294 4.470 -0.004 0.000 0.235 208 S C 2.048 176.424 174.600 -0.373 0.000 1.019 208 S CA 1.622 59.370 58.200 -0.754 0.000 0.982 208 S CB -1.046 61.700 63.200 -0.758 0.000 0.789 208 S HN 0.597 nan 8.310 nan 0.000 0.490 209 T N 2.753 117.083 114.554 -0.374 0.000 2.635 209 T HA -0.028 4.319 4.350 -0.004 0.000 0.267 209 T C 1.638 176.059 174.700 -0.464 0.000 1.040 209 T CA 1.495 63.403 62.100 -0.321 0.000 1.156 209 T CB -0.518 68.263 68.868 -0.146 0.000 0.863 209 T HN 0.434 nan 8.240 nan 0.000 0.430 210 I N -0.192 120.026 120.570 -0.588 0.000 2.394 210 I HA -0.107 4.061 4.170 -0.004 0.000 0.251 210 I C 1.714 177.403 176.117 -0.715 0.000 1.136 210 I CA 1.298 62.019 61.300 -0.965 0.000 1.425 210 I CB -0.102 37.336 38.000 -0.938 0.000 1.079 210 I HN 0.159 nan 8.210 nan 0.000 0.425 211 F N 1.256 120.973 119.950 -0.388 0.000 2.259 211 F HA -0.143 4.382 4.527 -0.004 0.000 0.298 211 F C 2.395 178.053 175.800 -0.237 0.000 1.088 211 F CA 1.232 59.075 58.000 -0.261 0.000 1.358 211 F CB -0.305 38.560 39.000 -0.224 0.000 1.040 211 F HN 0.050 nan 8.300 nan 0.000 0.505 212 E N -0.294 119.838 120.200 -0.112 0.000 2.208 212 E HA -0.119 4.229 4.350 -0.004 0.000 0.193 212 E C 1.495 178.019 176.600 -0.126 0.000 0.988 212 E CA 0.821 57.152 56.400 -0.116 0.000 0.828 212 E CB -0.101 29.511 29.700 -0.147 0.000 0.763 212 E HN 0.378 nan 8.360 nan 0.000 0.478 213 N N -0.142 118.419 118.700 -0.231 0.000 2.299 213 N HA 0.090 4.828 4.740 -0.004 0.000 0.187 213 N C -0.297 175.144 175.510 -0.115 0.000 1.099 213 N CA 0.370 53.322 53.050 -0.164 0.000 0.867 213 N CB 1.003 39.364 38.487 -0.210 0.000 0.974 213 N HN 0.070 nan 8.380 nan 0.000 0.477 214 L N 0.332 121.447 121.223 -0.181 0.000 2.376 214 L HA 0.429 4.766 4.340 -0.004 0.000 0.275 214 L C 1.089 177.929 176.870 -0.050 0.000 0.987 214 L CA -0.523 54.256 54.840 -0.102 0.000 0.828 214 L CB 2.027 43.982 42.059 -0.173 0.000 1.249 214 L HN -0.156 nan 8.230 nan 0.000 0.409 215 A N 3.657 126.476 122.820 -0.001 0.000 1.859 215 A HA -0.083 4.235 4.320 -0.004 0.000 0.217 215 A C 0.877 178.480 177.584 0.032 0.000 1.198 215 A CA 1.517 53.566 52.037 0.019 0.000 0.629 215 A CB -0.171 18.844 19.000 0.026 0.000 0.830 215 A HN 0.768 nan 8.150 nan 0.000 0.446 216 N N -2.576 116.142 118.700 0.029 0.000 2.405 216 N HA 0.202 4.940 4.740 -0.004 0.000 0.285 216 N C 0.283 175.813 175.510 0.033 0.000 1.262 216 N CA -0.708 52.366 53.050 0.039 0.000 0.773 216 N CB 1.448 39.958 38.487 0.037 0.000 1.490 216 N HN -0.004 nan 8.380 nan 0.000 0.486 217 K N 1.194 121.622 120.400 0.047 0.000 2.052 217 K HA -0.207 4.110 4.320 -0.004 0.000 0.215 217 K C 1.665 178.285 176.600 0.034 0.000 1.053 217 K CA 1.841 58.155 56.287 0.044 0.000 0.934 217 K CB -0.682 31.851 32.500 0.054 0.000 0.717 217 K HN 0.689 nan 8.250 nan 0.000 0.450 218 A N 2.101 124.942 122.820 0.034 0.000 1.896 218 A HA -0.268 4.050 4.320 -0.004 0.000 0.220 218 A C 1.853 179.464 177.584 0.046 0.000 1.206 218 A CA 2.506 54.562 52.037 0.032 0.000 0.647 218 A CB -0.717 18.300 19.000 0.028 0.000 0.828 218 A HN 0.407 nan 8.150 nan 0.000 0.455 219 D N -0.640 119.794 120.400 0.057 0.000 2.092 219 D HA -0.150 4.488 4.640 -0.004 0.000 0.193 219 D C 2.085 178.483 176.300 0.163 0.000 0.994 219 D CA 1.435 55.495 54.000 0.099 0.000 0.828 219 D CB -0.500 40.346 40.800 0.077 0.000 0.963 219 D HN 0.485 nan 8.370 nan 0.000 0.450 220 R N 0.547 121.091 120.500 0.073 0.000 2.241 220 R HA -0.089 4.249 4.340 -0.004 0.000 0.224 220 R C 1.155 177.537 176.300 0.137 0.000 1.101 220 R CA 0.731 56.859 56.100 0.047 0.000 0.995 220 R CB -0.036 30.163 30.300 -0.168 0.000 0.870 220 R HN 0.181 nan 8.270 nan 0.000 0.463 221 D N 0.523 120.977 120.400 0.089 0.000 2.347 221 D HA -0.075 4.562 4.640 -0.004 0.000 0.215 221 D C 1.417 177.720 176.300 0.004 0.000 0.976 221 D CA 0.795 54.823 54.000 0.047 0.000 0.884 221 D CB 0.171 40.984 40.800 0.023 0.000 0.915 221 D HN 0.325 nan 8.370 nan 0.000 0.526 222 Q N -0.757 119.032 119.800 -0.018 0.000 2.435 222 Q HA -0.032 4.306 4.340 -0.004 0.000 0.207 222 Q C -0.014 175.715 176.000 -0.451 0.000 0.956 222 Q CA 0.505 56.169 55.803 -0.231 0.000 0.917 222 Q CB 0.362 28.917 28.738 -0.306 0.000 0.997 222 Q HN 0.338 nan 8.270 nan 0.000 0.497 223 Y N 0.019 120.310 120.300 -0.015 0.000 2.519 223 Y HA 0.433 4.981 4.550 -0.004 0.000 0.324 223 Y C 0.187 176.066 175.900 -0.035 0.000 1.214 223 Y CA -0.760 57.331 58.100 -0.014 0.000 1.260 223 Y CB 1.308 39.783 38.460 0.027 0.000 1.311 223 Y HN -0.175 nan 8.280 nan 0.000 0.505 224 E N 0.131 120.407 120.200 0.128 0.000 2.430 224 E HA 0.572 4.920 4.350 -0.004 0.000 0.279 224 E C -1.861 174.770 176.600 0.051 0.000 1.003 224 E CA -0.766 55.660 56.400 0.043 0.000 0.801 224 E CB 2.346 32.023 29.700 -0.038 0.000 1.313 224 E HN 0.417 nan 8.360 nan 0.000 0.459 225 L N 1.944 123.189 121.223 0.038 0.000 2.342 225 L HA 0.529 4.867 4.340 -0.004 0.000 0.271 225 L C -0.782 176.108 176.870 0.033 0.000 1.008 225 L CA -0.923 53.951 54.840 0.057 0.000 0.818 225 L CB 1.256 43.374 42.059 0.098 0.000 1.296 225 L HN 0.337 nan 8.230 nan 0.000 0.427 226 L N 1.843 123.099 121.223 0.056 0.000 2.276 226 L HA 0.401 4.738 4.340 -0.004 0.000 0.286 226 L C -0.623 176.295 176.870 0.081 0.000 1.061 226 L CA -0.469 54.406 54.840 0.059 0.000 0.807 226 L CB 1.411 43.534 42.059 0.106 0.000 1.177 226 L HN 0.643 nan 8.230 nan 0.000 0.429 227 c N 3.466 122.096 118.600 0.050 0.000 2.365 227 c HA 0.259 4.827 4.570 -0.004 0.000 0.351 227 c C 1.919 176.038 174.090 0.048 0.000 1.240 227 c CA -0.828 55.520 56.329 0.032 0.000 2.062 227 c CB 1.090 43.602 42.510 0.002 0.000 2.387 227 c HN 0.820 nan 8.230 nan 0.000 0.537 228 L N 1.770 123.018 121.223 0.042 0.000 2.447 228 L HA -0.130 4.208 4.340 -0.004 0.000 0.225 228 L C 1.825 178.733 176.870 0.062 0.000 1.148 228 L CA 1.332 56.212 54.840 0.067 0.000 0.808 228 L CB -0.367 41.741 42.059 0.081 0.000 0.928 228 L HN 0.825 nan 8.230 nan 0.000 0.448 229 D N -1.516 118.907 120.400 0.038 0.000 2.336 229 D HA -0.089 4.549 4.640 -0.004 0.000 0.228 229 D C 0.004 176.321 176.300 0.029 0.000 1.120 229 D CA -0.163 53.854 54.000 0.029 0.000 0.839 229 D CB -0.339 40.467 40.800 0.010 0.000 0.932 229 D HN 0.184 nan 8.370 nan 0.000 0.509 230 N N 0.550 119.275 118.700 0.042 0.000 2.756 230 N HA -0.141 4.597 4.740 -0.004 0.000 0.248 230 N C -0.539 174.987 175.510 0.026 0.000 1.062 230 N CA 1.446 54.523 53.050 0.045 0.000 0.696 230 N CB -2.086 36.431 38.487 0.050 0.000 0.946 230 N HN 0.673 nan 8.380 nan 0.000 0.548 231 T N -3.318 111.245 114.554 0.015 0.000 2.841 231 T HA 0.738 5.086 4.350 -0.004 0.000 0.296 231 T C -0.041 174.654 174.700 -0.008 0.000 1.166 231 T CA -0.992 61.108 62.100 -0.001 0.000 1.007 231 T CB 2.747 71.612 68.868 -0.006 0.000 1.253 231 T HN 0.185 nan 8.240 nan 0.000 0.511 232 R N -0.006 120.480 120.500 -0.023 0.000 2.873 232 R HA 0.831 5.169 4.340 -0.004 0.000 0.264 232 R C -0.676 175.613 176.300 -0.019 0.000 1.026 232 R CA -1.070 55.013 56.100 -0.028 0.000 1.002 232 R CB 1.799 32.063 30.300 -0.059 0.000 1.174 232 R HN 0.618 nan 8.270 nan 0.000 0.488 233 K N 0.583 120.978 120.400 -0.009 0.000 2.555 233 K HA 0.357 4.675 4.320 -0.004 0.000 0.279 233 K C -2.812 173.796 176.600 0.013 0.000 0.986 233 K CA -1.956 54.329 56.287 -0.003 0.000 0.880 233 K CB 2.203 34.699 32.500 -0.007 0.000 1.474 233 K HN 0.278 nan 8.250 nan 0.000 0.433 234 P HA -0.124 nan 4.420 nan 0.000 0.267 234 P C 0.881 178.220 177.300 0.065 0.000 1.201 234 P CA -0.129 62.991 63.100 0.033 0.000 0.775 234 P CB 0.499 32.217 31.700 0.030 0.000 0.854 235 V N -0.517 119.440 119.914 0.072 0.000 2.626 235 V HA -0.180 3.938 4.120 -0.004 0.000 0.252 235 V C 1.200 177.450 176.094 0.260 0.000 1.067 235 V CA 1.778 64.139 62.300 0.101 0.000 1.081 235 V CB -1.069 30.734 31.823 -0.034 0.000 0.686 235 V HN 0.393 nan 8.190 nan 0.000 0.468 236 D N 0.859 121.407 120.400 0.247 0.000 2.264 236 D HA -0.135 4.503 4.640 -0.004 0.000 0.208 236 D C 1.625 178.009 176.300 0.140 0.000 0.966 236 D CA 1.448 55.683 54.000 0.391 0.000 0.864 236 D CB -0.067 40.889 40.800 0.259 0.000 0.933 236 D HN 0.678 nan 8.370 nan 0.000 0.499 237 E N 0.730 120.953 120.200 0.040 0.000 2.365 237 E HA -0.048 4.300 4.350 -0.004 0.000 0.188 237 E C 1.209 177.697 176.600 -0.187 0.000 1.102 237 E CA -0.278 56.049 56.400 -0.122 0.000 0.927 237 E CB -0.232 29.431 29.700 -0.062 0.000 1.073 237 E HN 0.545 nan 8.360 nan 0.000 0.467 238 Y N 0.363 120.659 120.300 -0.007 0.000 2.283 238 Y HA -0.226 4.322 4.550 -0.003 0.000 0.285 238 Y C 1.623 177.428 175.900 -0.158 0.000 1.176 238 Y CA 0.895 58.972 58.100 -0.039 0.000 1.229 238 Y CB -0.421 38.045 38.460 0.010 0.000 0.975 238 Y HN -0.127 nan 8.280 nan 0.000 0.537 239 K N 0.051 119.926 120.400 -0.875 0.000 2.211 239 K HA -0.106 4.212 4.320 -0.004 0.000 0.203 239 K C 0.455 176.982 176.600 -0.122 0.000 1.050 239 K CA 1.370 57.279 56.287 -0.631 0.000 0.945 239 K CB -0.092 31.980 32.500 -0.713 0.000 0.732 239 K HN 0.463 nan 8.250 nan 0.000 0.451 240 D N -0.767 119.538 120.400 -0.157 0.000 2.402 240 D HA 0.033 4.671 4.640 -0.004 0.000 0.216 240 D C -0.279 175.946 176.300 -0.126 0.000 1.128 240 D CA 0.168 54.098 54.000 -0.116 0.000 0.833 240 D CB 0.408 41.144 40.800 -0.106 0.000 0.971 240 D HN 0.028 nan 8.370 nan 0.000 0.503 241 c N 2.876 121.423 118.600 -0.087 0.000 3.430 241 c HA 0.238 4.806 4.570 -0.004 0.000 0.268 241 c C -0.855 173.269 174.090 0.056 0.000 1.101 241 c CA -0.476 55.820 56.329 -0.056 0.000 1.286 241 c CB -0.978 41.532 42.510 -0.000 0.000 1.795 241 c HN 0.417 nan 8.230 nan 0.000 0.569 242 H N 1.586 120.709 119.070 0.089 0.000 2.949 242 H HA 0.447 5.001 4.556 -0.004 0.000 0.356 242 H C -0.005 175.402 175.328 0.131 0.000 1.212 242 H CA -0.885 55.257 56.048 0.156 0.000 1.136 242 H CB 0.960 30.873 29.762 0.251 0.000 1.869 242 H HN 0.283 nan 8.280 nan 0.000 0.556 243 L N -0.103 121.310 121.223 0.316 0.000 2.209 243 L HA 0.288 4.626 4.340 -0.004 0.000 0.207 243 L C 0.729 177.709 176.870 0.183 0.000 1.094 243 L CA 1.134 56.091 54.840 0.195 0.000 0.790 243 L CB -0.032 42.148 42.059 0.201 0.000 0.932 243 L HN 0.783 nan 8.230 nan 0.000 0.447 244 A N -0.243 122.766 122.820 0.315 0.000 2.583 244 A HA 0.332 4.649 4.320 -0.004 0.000 0.298 244 A C -1.071 176.500 177.584 -0.021 0.000 1.055 244 A CA -0.469 51.675 52.037 0.179 0.000 0.714 244 A CB 1.035 20.103 19.000 0.114 0.000 1.277 244 A HN 0.084 nan 8.150 nan 0.000 0.406 245 Q N 1.769 121.429 119.800 -0.234 0.000 2.390 245 Q HA 0.563 4.901 4.340 -0.004 0.000 0.249 245 Q C -1.356 174.310 176.000 -0.556 0.000 0.996 245 Q CA -0.324 55.064 55.803 -0.691 0.000 0.899 245 Q CB 0.834 29.123 28.738 -0.748 0.000 1.216 245 Q HN 0.609 nan 8.270 nan 0.000 0.465 246 V N 7.158 126.656 119.914 -0.694 0.000 2.370 246 V HA 0.420 4.538 4.120 -0.004 0.000 0.283 246 V C -2.139 173.634 176.094 -0.535 0.000 1.023 246 V CA -1.948 59.922 62.300 -0.717 0.000 0.857 246 V CB 1.214 32.375 31.823 -1.103 0.000 0.985 246 V HN 0.776 nan 8.190 nan 0.000 0.443 247 P HA 0.116 nan 4.420 nan 0.000 0.271 247 P C 0.900 178.082 177.300 -0.196 0.000 1.220 247 P CA 0.092 62.893 63.100 -0.498 0.000 0.768 247 P CB 1.332 32.739 31.700 -0.490 0.000 0.848 248 S N 3.039 118.688 115.700 -0.085 0.000 2.343 248 S HA -0.150 4.318 4.470 -0.004 0.000 0.219 248 S C 0.535 175.272 174.600 0.228 0.000 1.033 248 S CA 0.941 59.196 58.200 0.092 0.000 1.014 248 S CB -0.787 62.417 63.200 0.007 0.000 0.915 248 S HN 0.676 nan 8.310 nan 0.000 0.435 249 H N 0.081 119.246 119.070 0.158 0.000 3.096 249 H HA 0.404 4.958 4.556 -0.004 0.000 0.335 249 H C -1.473 173.995 175.328 0.233 0.000 0.990 249 H CA -0.675 55.496 56.048 0.205 0.000 1.393 249 H CB 1.648 31.583 29.762 0.289 0.000 1.742 249 H HN 0.282 nan 8.280 nan 0.000 0.501 250 T N 4.045 118.705 114.554 0.176 0.000 2.824 250 T HA 0.224 4.572 4.350 -0.004 0.000 0.282 250 T C -0.102 174.644 174.700 0.077 0.000 0.993 250 T CA -0.659 61.528 62.100 0.145 0.000 0.967 250 T CB 1.839 70.799 68.868 0.154 0.000 0.960 250 T HN 0.182 nan 8.240 nan 0.000 0.441 251 V N 4.152 124.140 119.914 0.124 0.000 2.530 251 V HA 0.441 4.559 4.120 -0.004 0.000 0.282 251 V C 0.467 176.558 176.094 -0.005 0.000 1.048 251 V CA -0.499 61.858 62.300 0.095 0.000 0.997 251 V CB 0.841 32.791 31.823 0.211 0.000 0.987 251 V HN 0.779 nan 8.190 nan 0.000 0.477 252 V N 1.815 121.692 119.914 -0.062 0.000 2.919 252 V HA 1.080 5.198 4.120 -0.004 0.000 0.316 252 V C -0.065 175.964 176.094 -0.108 0.000 1.077 252 V CA -0.681 61.577 62.300 -0.070 0.000 0.977 252 V CB 1.523 33.318 31.823 -0.046 0.000 1.039 252 V HN 1.196 nan 8.190 nan 0.000 0.441 253 A N 1.800 124.573 122.820 -0.078 0.000 2.612 253 A HA 0.751 5.069 4.320 -0.004 0.000 0.293 253 A C -0.435 177.118 177.584 -0.052 0.000 1.075 253 A CA -1.103 50.886 52.037 -0.079 0.000 0.680 253 A CB 1.311 20.275 19.000 -0.060 0.000 1.279 253 A HN 0.861 nan 8.150 nan 0.000 0.411 254 R N 0.660 121.132 120.500 -0.048 0.000 2.638 254 R HA 0.141 4.479 4.340 -0.004 0.000 0.268 254 R C 1.074 177.360 176.300 -0.022 0.000 1.006 254 R CA 0.574 56.653 56.100 -0.034 0.000 1.088 254 R CB 0.399 30.680 30.300 -0.032 0.000 0.950 254 R HN 0.759 nan 8.270 nan 0.000 0.419 255 S N 1.618 117.309 115.700 -0.015 0.000 2.368 255 S HA -0.085 4.383 4.470 -0.004 0.000 0.225 255 S C 0.810 175.407 174.600 -0.005 0.000 1.030 255 S CA 1.152 59.349 58.200 -0.005 0.000 0.999 255 S CB 0.100 63.303 63.200 0.005 0.000 0.844 255 S HN 0.414 nan 8.310 nan 0.000 0.459 256 M N 0.782 120.378 119.600 -0.008 0.000 2.114 256 M HA 0.453 4.930 4.480 -0.004 0.000 0.332 256 M C 0.542 176.838 176.300 -0.008 0.000 1.014 256 M CA -0.356 54.941 55.300 -0.006 0.000 0.956 256 M CB 0.205 32.802 32.600 -0.005 0.000 1.551 256 M HN 0.416 nan 8.290 nan 0.000 0.427 257 G N 3.209 112.006 108.800 -0.004 0.000 2.142 257 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.225 257 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.225 257 G C 0.642 175.537 174.900 -0.007 0.000 1.015 257 G CA 0.245 45.342 45.100 -0.004 0.000 0.716 257 G HN 1.019 nan 8.290 nan 0.000 0.508 258 G N -0.160 108.635 108.800 -0.007 0.000 2.650 258 G HA2 0.282 4.240 3.960 -0.004 0.000 0.214 258 G HA3 0.282 4.240 3.960 -0.004 0.000 0.214 258 G C 1.029 175.928 174.900 -0.002 0.000 1.136 258 G CA 0.900 45.992 45.100 -0.013 0.000 0.789 258 G HN 1.181 nan 8.290 nan 0.000 0.536 259 K N 0.055 120.463 120.400 0.013 0.000 3.281 259 K HA -0.207 4.111 4.320 -0.004 0.000 0.295 259 K C 1.619 178.252 176.600 0.055 0.000 1.233 259 K CA 0.894 57.199 56.287 0.031 0.000 0.866 259 K CB -1.296 31.221 32.500 0.029 0.000 1.265 259 K HN 0.685 nan 8.250 nan 0.000 0.482 260 E N 1.542 121.771 120.200 0.050 0.000 2.187 260 E HA -0.274 4.074 4.350 -0.004 0.000 0.199 260 E C 1.098 177.777 176.600 0.131 0.000 1.004 260 E CA 2.146 58.592 56.400 0.077 0.000 0.813 260 E CB -0.319 29.406 29.700 0.042 0.000 0.736 260 E HN 0.647 nan 8.360 nan 0.000 0.468 261 D N 1.534 121.999 120.400 0.109 0.000 2.104 261 D HA -0.198 4.440 4.640 -0.004 0.000 0.194 261 D C 2.292 178.688 176.300 0.161 0.000 0.994 261 D CA 1.139 55.221 54.000 0.138 0.000 0.830 261 D CB -0.452 40.403 40.800 0.091 0.000 0.959 261 D HN 0.248 nan 8.370 nan 0.000 0.452 262 L N 0.814 122.106 121.223 0.116 0.000 2.109 262 L HA 0.035 4.372 4.340 -0.004 0.000 0.207 262 L C 2.371 179.316 176.870 0.126 0.000 1.086 262 L CA 0.958 55.858 54.840 0.100 0.000 0.760 262 L CB -0.428 41.675 42.059 0.073 0.000 0.910 262 L HN -0.047 nan 8.230 nan 0.000 0.437 263 I N -1.165 119.498 120.570 0.156 0.000 2.163 263 I HA -0.360 3.808 4.170 -0.004 0.000 0.243 263 I C 2.399 178.652 176.117 0.226 0.000 1.085 263 I CA 2.020 63.443 61.300 0.205 0.000 1.347 263 I CB -0.557 37.552 38.000 0.182 0.000 1.044 263 I HN 0.586 nan 8.210 nan 0.000 0.408 264 W N 2.113 123.451 121.300 0.064 0.000 2.363 264 W HA -0.202 4.455 4.660 -0.004 0.000 0.296 264 W C 2.206 178.761 176.519 0.060 0.000 1.212 264 W CA 1.484 58.859 57.345 0.051 0.000 1.260 264 W CB -0.095 29.395 29.460 0.051 0.000 1.131 264 W HN 0.243 nan 8.180 nan 0.000 0.530 265 E N 0.792 120.953 120.200 -0.065 0.000 2.051 265 E HA -0.286 4.062 4.350 -0.004 0.000 0.192 265 E C 2.332 178.833 176.600 -0.165 0.000 0.991 265 E CA 1.663 57.962 56.400 -0.169 0.000 0.799 265 E CB -0.486 29.209 29.700 -0.008 0.000 0.748 265 E HN 0.253 nan 8.360 nan 0.000 0.449 266 L N 0.978 122.174 121.223 -0.044 0.000 2.012 266 L HA -0.188 4.150 4.340 -0.004 0.000 0.210 266 L C 2.239 179.102 176.870 -0.012 0.000 1.073 266 L CA 1.583 56.433 54.840 0.016 0.000 0.748 266 L CB -0.377 41.742 42.059 0.101 0.000 0.891 266 L HN 0.184 nan 8.230 nan 0.000 0.431 267 L N -0.455 120.689 121.223 -0.131 0.000 2.093 267 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 267 L C 2.356 179.039 176.870 -0.312 0.000 1.085 267 L CA 1.368 56.015 54.840 -0.322 0.000 0.755 267 L CB -0.716 40.996 42.059 -0.578 0.000 0.904 267 L HN 0.429 nan 8.230 nan 0.000 0.435 268 N N 0.087 118.417 118.700 -0.616 0.000 2.135 268 N HA -0.174 4.564 4.740 -0.004 0.000 0.186 268 N C 1.870 177.214 175.510 -0.277 0.000 1.027 268 N CA 1.315 53.966 53.050 -0.664 0.000 0.849 268 N CB 0.004 37.740 38.487 -1.252 0.000 1.002 268 N HN 0.257 nan 8.380 nan 0.000 0.425 269 Q N -0.516 119.157 119.800 -0.212 0.000 2.226 269 Q HA -0.023 4.315 4.340 -0.004 0.000 0.204 269 Q C 1.824 177.875 176.000 0.085 0.000 0.975 269 Q CA 1.209 56.977 55.803 -0.059 0.000 0.866 269 Q CB -0.092 28.651 28.738 0.009 0.000 0.915 269 Q HN 0.477 nan 8.270 nan 0.000 0.440 270 A N 1.776 124.671 122.820 0.126 0.000 1.854 270 A HA -0.246 4.072 4.320 -0.004 0.000 0.214 270 A C 2.139 179.847 177.584 0.208 0.000 1.192 270 A CA 1.465 53.700 52.037 0.331 0.000 0.611 270 A CB -0.594 18.588 19.000 0.303 0.000 0.832 270 A HN 0.485 nan 8.150 nan 0.000 0.442 271 Q N -0.694 119.172 119.800 0.110 0.000 2.061 271 Q HA -0.230 4.107 4.340 -0.004 0.000 0.204 271 Q C 1.523 177.525 176.000 0.003 0.000 0.984 271 Q CA 1.571 57.429 55.803 0.091 0.000 0.846 271 Q CB -0.575 28.266 28.738 0.172 0.000 0.902 271 Q HN 0.570 nan 8.270 nan 0.000 0.421 272 E N 1.077 121.236 120.200 -0.069 0.000 2.058 272 E HA -0.217 4.131 4.350 -0.004 0.000 0.194 272 E C 1.852 178.284 176.600 -0.281 0.000 0.997 272 E CA 1.782 58.076 56.400 -0.177 0.000 0.801 272 E CB -0.459 29.085 29.700 -0.260 0.000 0.746 272 E HN 0.688 nan 8.360 nan 0.000 0.450 273 H N -1.561 117.321 119.070 -0.315 0.000 2.403 273 H HA 0.023 4.577 4.556 -0.004 0.000 0.298 273 H C 0.411 175.201 175.328 -0.897 0.000 1.059 273 H CA 1.005 56.615 56.048 -0.730 0.000 1.363 273 H CB 0.182 29.223 29.762 -1.202 0.000 1.410 273 H HN 0.077 nan 8.280 nan 0.000 0.528 274 F N -0.886 119.148 119.950 0.140 0.000 2.671 274 F HA 0.329 4.854 4.527 -0.003 0.000 0.384 274 F C 0.971 176.702 175.800 -0.114 0.000 1.351 274 F CA -0.465 57.559 58.000 0.041 0.000 1.151 274 F CB 0.164 39.261 39.000 0.161 0.000 1.147 274 F HN 0.010 nan 8.300 nan 0.000 0.513 275 G N 0.139 108.960 108.800 0.037 0.000 2.494 275 G HA2 0.223 4.181 3.960 -0.004 0.000 0.270 275 G HA3 0.223 4.181 3.960 -0.004 0.000 0.270 275 G C -0.042 174.884 174.900 0.043 0.000 1.423 275 G CA -0.703 44.407 45.100 0.017 0.000 1.055 275 G HN -0.077 nan 8.290 nan 0.000 0.536 276 K N 0.688 121.149 120.400 0.101 0.000 2.430 276 K HA 0.050 4.368 4.320 -0.004 0.000 0.280 276 K C 0.155 176.738 176.600 -0.028 0.000 1.063 276 K CA 1.070 57.372 56.287 0.024 0.000 1.071 276 K CB 0.483 32.924 32.500 -0.099 0.000 0.899 276 K HN 0.606 nan 8.250 nan 0.000 0.473 277 D N 1.471 121.857 120.400 -0.023 0.000 2.229 277 D HA -0.198 4.440 4.640 -0.004 0.000 0.162 277 D C 0.873 177.163 176.300 -0.017 0.000 1.436 277 D CA 1.652 55.636 54.000 -0.027 0.000 1.324 277 D CB -0.376 40.399 40.800 -0.041 0.000 1.258 277 D HN 0.476 nan 8.370 nan 0.000 0.477 278 K N -0.019 120.372 120.400 -0.015 0.000 2.160 278 K HA -0.004 4.314 4.320 -0.004 0.000 0.206 278 K C 0.830 177.433 176.600 0.004 0.000 1.047 278 K CA 1.184 57.460 56.287 -0.019 0.000 0.930 278 K CB -0.084 32.393 32.500 -0.038 0.000 0.720 278 K HN 0.333 nan 8.250 nan 0.000 0.450 279 S N -0.728 114.996 115.700 0.039 0.000 2.541 279 S HA 0.387 4.855 4.470 -0.004 0.000 0.271 279 S C -0.018 174.616 174.600 0.057 0.000 1.133 279 S CA -0.721 57.531 58.200 0.086 0.000 0.876 279 S CB 1.478 64.820 63.200 0.237 0.000 1.105 279 S HN -0.126 nan 8.310 nan 0.000 0.470 280 K N 1.922 122.360 120.400 0.062 0.000 2.360 280 K HA 0.283 4.601 4.320 -0.004 0.000 0.196 280 K C 0.806 177.434 176.600 0.047 0.000 1.049 280 K CA 0.432 56.739 56.287 0.034 0.000 1.049 280 K CB 0.259 32.777 32.500 0.030 0.000 0.881 280 K HN 0.566 nan 8.250 nan 0.000 0.542 281 E N -0.753 119.505 120.200 0.098 0.000 2.250 281 E HA 0.104 4.452 4.350 -0.004 0.000 0.192 281 E C -0.626 175.988 176.600 0.023 0.000 0.986 281 E CA 0.312 56.790 56.400 0.130 0.000 0.849 281 E CB 0.312 30.153 29.700 0.235 0.000 0.797 281 E HN -0.014 nan 8.360 nan 0.000 0.482 282 F N 0.240 120.056 119.950 -0.223 0.000 2.588 282 F HA 0.403 4.928 4.527 -0.004 0.000 0.314 282 F C -1.706 173.989 175.800 -0.174 0.000 1.134 282 F CA -0.857 56.869 58.000 -0.457 0.000 0.961 282 F CB 1.575 39.855 39.000 -1.199 0.000 1.239 282 F HN -0.352 nan 8.300 nan 0.000 0.448 283 Q N 5.284 124.473 119.800 -1.019 0.000 2.330 283 Q HA 0.411 4.749 4.340 -0.004 0.000 0.269 283 Q C 0.131 175.525 176.000 -1.011 0.000 1.022 283 Q CA -0.607 54.790 55.803 -0.676 0.000 0.796 283 Q CB 2.106 30.612 28.738 -0.387 0.000 1.271 283 Q HN 0.774 nan 8.270 nan 0.000 0.450 284 L N 1.532 122.291 121.223 -0.772 0.000 2.156 284 L HA 0.135 4.473 4.340 -0.004 0.000 0.208 284 L C 0.056 176.418 176.870 -0.847 0.000 1.095 284 L CA 1.566 55.873 54.840 -0.889 0.000 0.770 284 L CB 0.144 41.571 42.059 -1.054 0.000 0.914 284 L HN 0.666 nan 8.230 nan 0.000 0.439 285 F N -0.392 119.452 119.950 -0.176 0.000 2.983 285 F HA 0.433 4.958 4.527 -0.004 0.000 0.307 285 F C 0.554 176.302 175.800 -0.086 0.000 1.218 285 F CA -0.282 57.664 58.000 -0.091 0.000 1.323 285 F CB -0.689 38.239 39.000 -0.119 0.000 0.989 285 F HN 0.057 nan 8.300 nan 0.000 0.509 286 S N -1.587 114.082 115.700 -0.051 0.000 2.643 286 S HA 0.759 5.227 4.470 -0.004 0.000 0.266 286 S C -0.806 173.713 174.600 -0.134 0.000 1.130 286 S CA -0.764 57.397 58.200 -0.065 0.000 0.817 286 S CB 1.950 65.102 63.200 -0.080 0.000 1.107 286 S HN 0.143 nan 8.310 nan 0.000 0.471 287 S N 0.005 115.638 115.700 -0.111 0.000 2.606 287 S HA 0.585 5.053 4.470 -0.004 0.000 0.290 287 S C -2.816 171.670 174.600 -0.190 0.000 1.103 287 S CA -0.724 57.405 58.200 -0.119 0.000 0.870 287 S CB 1.221 64.432 63.200 0.018 0.000 1.077 287 S HN 0.482 nan 8.310 nan 0.000 0.448 288 P HA 0.073 nan 4.420 nan 0.000 0.223 288 P C 0.409 177.447 177.300 -0.437 0.000 1.151 288 P CA 1.049 63.901 63.100 -0.412 0.000 0.787 288 P CB -0.117 31.271 31.700 -0.521 0.000 0.788 289 H N -1.828 117.202 119.070 -0.067 0.000 2.551 289 H HA 0.404 4.957 4.556 -0.004 0.000 0.266 289 H C 1.195 176.326 175.328 -0.329 0.000 0.977 289 H CA 0.455 56.411 56.048 -0.155 0.000 1.163 289 H CB 0.059 29.813 29.762 -0.013 0.000 1.381 289 H HN 0.137 nan 8.280 nan 0.000 0.581 290 G N -0.514 108.219 108.800 -0.112 0.000 2.336 290 G HA2 0.206 4.164 3.960 -0.004 0.000 0.300 290 G HA3 0.206 4.164 3.960 -0.004 0.000 0.300 290 G C -1.797 173.093 174.900 -0.018 0.000 1.375 290 G CA -1.243 43.796 45.100 -0.101 0.000 0.885 290 G HN -0.029 nan 8.290 nan 0.000 0.599 291 K N 1.030 121.434 120.400 0.007 0.000 2.201 291 K HA 0.559 4.877 4.320 -0.004 0.000 0.278 291 K C -0.256 176.387 176.600 0.072 0.000 1.027 291 K CA 0.029 56.337 56.287 0.034 0.000 0.909 291 K CB 0.771 33.287 32.500 0.028 0.000 1.062 291 K HN 0.514 nan 8.250 nan 0.000 0.465 292 D N 2.056 122.513 120.400 0.094 0.000 2.746 292 D HA -0.203 4.435 4.640 -0.004 0.000 0.236 292 D C -0.875 175.516 176.300 0.153 0.000 1.129 292 D CA 0.715 54.797 54.000 0.136 0.000 0.691 292 D CB -1.404 39.461 40.800 0.108 0.000 1.077 292 D HN 0.378 nan 8.370 nan 0.000 0.432 293 L N 0.320 121.617 121.223 0.124 0.000 2.313 293 L HA 0.304 4.642 4.340 -0.004 0.000 0.282 293 L C 1.988 178.868 176.870 0.016 0.000 1.092 293 L CA -0.491 54.410 54.840 0.101 0.000 0.831 293 L CB 0.511 42.633 42.059 0.105 0.000 1.159 293 L HN 0.201 nan 8.230 nan 0.000 0.442 294 L N 1.472 122.676 121.223 -0.032 0.000 3.417 294 L HA -0.332 4.006 4.340 -0.004 0.000 0.368 294 L C -0.337 176.198 176.870 -0.558 0.000 0.810 294 L CA 1.405 56.021 54.840 -0.372 0.000 3.108 294 L CB -1.233 40.348 42.059 -0.796 0.000 0.687 294 L HN 0.398 nan 8.230 nan 0.000 0.756 295 F N -0.491 119.658 119.950 0.331 0.000 2.599 295 F HA 0.545 5.070 4.527 -0.003 0.000 0.311 295 F C 0.373 176.410 175.800 0.396 0.000 1.076 295 F CA -1.073 57.215 58.000 0.480 0.000 0.937 295 F CB 1.219 40.559 39.000 0.567 0.000 1.282 295 F HN -0.247 nan 8.300 nan 0.000 0.460 296 K N 1.167 121.871 120.400 0.508 0.000 2.401 296 K HA 0.076 4.393 4.320 -0.004 0.000 0.278 296 K C 0.061 176.802 176.600 0.235 0.000 1.018 296 K CA -0.173 56.254 56.287 0.234 0.000 0.981 296 K CB 0.572 33.141 32.500 0.115 0.000 0.933 296 K HN 0.508 nan 8.250 nan 0.000 0.477 297 D N 0.667 121.170 120.400 0.172 0.000 2.265 297 D HA -0.128 4.510 4.640 -0.004 0.000 0.208 297 D C 1.344 177.688 176.300 0.074 0.000 0.977 297 D CA 1.323 55.416 54.000 0.155 0.000 0.871 297 D CB 0.005 40.861 40.800 0.092 0.000 0.925 297 D HN 0.528 nan 8.370 nan 0.000 0.485 298 S N -0.744 114.981 115.700 0.041 0.000 2.631 298 S HA 0.363 4.831 4.470 -0.004 0.000 0.217 298 S C 0.836 175.391 174.600 -0.075 0.000 0.958 298 S CA -0.390 57.818 58.200 0.014 0.000 0.920 298 S CB 0.037 63.244 63.200 0.011 0.000 0.776 298 S HN 0.190 nan 8.310 nan 0.000 0.517 299 A N 1.071 123.641 122.820 -0.416 0.000 2.371 299 A HA 0.532 4.850 4.320 -0.004 0.000 0.257 299 A C 0.657 177.426 177.584 -1.359 0.000 1.089 299 A CA -0.352 50.936 52.037 -1.248 0.000 0.794 299 A CB 0.165 18.212 19.000 -1.588 0.000 1.029 299 A HN 0.470 nan 8.150 nan 0.000 0.488 300 H N 0.419 118.587 119.070 -1.503 0.000 2.639 300 H HA 0.379 4.933 4.556 -0.004 0.000 0.267 300 H C 1.146 175.708 175.328 -1.276 0.000 0.958 300 H CA 0.547 55.919 56.048 -1.126 0.000 1.221 300 H CB 0.767 30.084 29.762 -0.741 0.000 1.446 300 H HN 1.038 nan 8.280 nan 0.000 0.512 301 G N -1.141 106.582 108.800 -1.796 0.000 2.336 301 G HA2 0.295 4.253 3.960 -0.004 0.000 0.286 301 G HA3 0.295 4.253 3.960 -0.004 0.000 0.286 301 G C -1.727 172.382 174.900 -1.318 0.000 1.269 301 G CA -0.866 43.535 45.100 -1.165 0.000 0.873 301 G HN 0.000 nan 8.290 nan 0.000 0.494 302 F N -0.390 119.653 119.950 0.154 0.000 2.593 302 F HA 0.842 5.367 4.527 -0.004 0.000 0.320 302 F C 0.185 176.409 175.800 0.706 0.000 1.060 302 F CA -0.887 57.353 58.000 0.401 0.000 0.940 302 F CB 2.275 41.505 39.000 0.382 0.000 1.268 302 F HN 0.298 nan 8.300 nan 0.000 0.475 303 L N 1.413 123.029 121.223 0.655 0.000 2.370 303 L HA 0.486 4.824 4.340 -0.004 0.000 0.266 303 L C -0.541 176.322 176.870 -0.013 0.000 1.002 303 L CA -1.078 53.926 54.840 0.275 0.000 0.818 303 L CB 2.389 44.539 42.059 0.151 0.000 1.325 303 L HN 0.547 nan 8.230 nan 0.000 0.418 304 K N 1.674 121.767 120.400 -0.512 0.000 2.312 304 K HA 0.359 4.676 4.320 -0.004 0.000 0.287 304 K C -0.671 175.751 176.600 -0.296 0.000 1.062 304 K CA -0.462 55.389 56.287 -0.726 0.000 0.934 304 K CB 1.177 32.918 32.500 -1.266 0.000 1.027 304 K HN 0.320 nan 8.250 nan 0.000 0.478 305 V N 6.580 126.381 119.914 -0.188 0.000 2.811 305 V HA 0.093 4.211 4.120 -0.004 0.000 0.302 305 V C -1.956 174.071 176.094 -0.113 0.000 1.063 305 V CA -1.503 60.727 62.300 -0.118 0.000 1.088 305 V CB 0.864 32.552 31.823 -0.226 0.000 0.982 305 V HN 0.845 nan 8.190 nan 0.000 0.485 306 P HA 0.107 nan 4.420 nan 0.000 0.262 306 P C -2.573 174.702 177.300 -0.041 0.000 1.182 306 P CA -0.586 62.500 63.100 -0.022 0.000 0.761 306 P CB -0.167 31.560 31.700 0.045 0.000 0.795 307 P HA 0.065 nan 4.420 nan 0.000 0.262 307 P C -0.327 176.963 177.300 -0.017 0.000 1.199 307 P CA 0.371 63.450 63.100 -0.035 0.000 0.763 307 P CB 0.237 31.919 31.700 -0.030 0.000 0.790 308 R N 0.388 120.877 120.500 -0.018 0.000 3.322 308 R HA -0.199 4.139 4.340 -0.004 0.000 0.266 308 R C -0.108 176.195 176.300 0.005 0.000 1.072 308 R CA 0.411 56.509 56.100 -0.004 0.000 0.715 308 R CB -2.672 27.631 30.300 0.005 0.000 1.199 308 R HN 0.410 nan 8.270 nan 0.000 0.421 309 M N 1.351 120.944 119.600 -0.011 0.000 2.264 309 M HA 0.167 4.644 4.480 -0.004 0.000 0.340 309 M C -0.162 176.145 176.300 0.011 0.000 1.420 309 M CA -0.597 54.707 55.300 0.006 0.000 1.254 309 M CB 0.494 33.065 32.600 -0.049 0.000 1.575 309 M HN 0.188 nan 8.290 nan 0.000 0.452 310 D N 3.630 124.056 120.400 0.043 0.000 2.424 310 D HA 0.343 4.980 4.640 -0.004 0.000 0.244 310 D C 1.074 177.400 176.300 0.043 0.000 1.134 310 D CA 0.619 54.645 54.000 0.043 0.000 0.881 310 D CB 1.254 42.080 40.800 0.043 0.000 1.191 310 D HN 0.747 nan 8.370 nan 0.000 0.445 311 A N 4.491 127.320 122.820 0.014 0.000 1.869 311 A HA -0.281 4.037 4.320 -0.004 0.000 0.218 311 A C 1.867 179.437 177.584 -0.025 0.000 1.203 311 A CA 1.763 53.805 52.037 0.008 0.000 0.638 311 A CB -0.609 18.382 19.000 -0.014 0.000 0.831 311 A HN 0.777 nan 8.150 nan 0.000 0.450 312 K N -0.881 119.381 120.400 -0.229 0.000 2.286 312 K HA -0.136 4.182 4.320 -0.004 0.000 0.203 312 K C 1.937 178.550 176.600 0.020 0.000 1.045 312 K CA 1.685 57.902 56.287 -0.116 0.000 0.935 312 K CB -0.336 32.054 32.500 -0.184 0.000 0.737 312 K HN 0.616 nan 8.250 nan 0.000 0.460 313 M N -1.098 118.532 119.600 0.050 0.000 2.248 313 M HA -0.089 4.389 4.480 -0.004 0.000 0.265 313 M C 1.963 178.348 176.300 0.141 0.000 1.079 313 M CA 1.157 56.512 55.300 0.092 0.000 1.150 313 M CB -0.271 32.384 32.600 0.091 0.000 1.366 313 M HN 0.038 nan 8.290 nan 0.000 0.433 314 Y N 1.490 121.807 120.300 0.028 0.000 2.242 314 Y HA -0.099 4.448 4.550 -0.004 0.000 0.291 314 Y C 1.873 177.812 175.900 0.065 0.000 1.137 314 Y CA 1.454 59.595 58.100 0.069 0.000 1.181 314 Y CB -0.150 38.341 38.460 0.051 0.000 0.989 314 Y HN 0.080 nan 8.280 nan 0.000 0.527 315 L N -0.820 120.436 121.223 0.055 0.000 2.179 315 L HA 0.161 4.499 4.340 -0.004 0.000 0.208 315 L C 1.018 177.832 176.870 -0.095 0.000 1.096 315 L CA 0.645 55.431 54.840 -0.091 0.000 0.779 315 L CB -0.806 41.257 42.059 0.007 0.000 0.922 315 L HN 0.341 nan 8.230 nan 0.000 0.443 316 G N -1.328 107.463 108.800 -0.015 0.000 2.784 316 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.686 316 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.686 316 G C -0.022 174.884 174.900 0.009 0.000 1.156 316 G CA -0.139 44.954 45.100 -0.012 0.000 0.757 316 G HN 0.276 nan 8.290 nan 0.000 0.642 317 Y N 0.621 120.938 120.300 0.029 0.000 2.151 317 Y HA -0.164 4.384 4.550 -0.003 0.000 0.284 317 Y C 2.171 178.084 175.900 0.022 0.000 1.166 317 Y CA 2.583 60.696 58.100 0.022 0.000 1.163 317 Y CB -0.499 37.968 38.460 0.011 0.000 0.974 317 Y HN 0.698 nan 8.280 nan 0.000 0.511 318 E N 0.050 119.694 120.200 -0.926 0.000 2.031 318 E HA -0.209 4.139 4.350 -0.004 0.000 0.193 318 E C 2.023 178.481 176.600 -0.236 0.000 0.994 318 E CA 1.678 57.692 56.400 -0.644 0.000 0.800 318 E CB -1.020 28.307 29.700 -0.621 0.000 0.752 318 E HN 0.659 nan 8.360 nan 0.000 0.447 319 Y N 1.301 121.445 120.300 -0.259 0.000 2.165 319 Y HA -0.267 4.280 4.550 -0.004 0.000 0.286 319 Y C 2.150 177.920 175.900 -0.217 0.000 1.155 319 Y CA 1.406 59.393 58.100 -0.187 0.000 1.164 319 Y CB -0.233 38.135 38.460 -0.154 0.000 0.978 319 Y HN -0.113 nan 8.280 nan 0.000 0.513 320 V N -0.660 119.207 119.914 -0.079 0.000 2.407 320 V HA -0.328 3.790 4.120 -0.004 0.000 0.248 320 V C 2.228 178.175 176.094 -0.245 0.000 1.055 320 V CA 2.366 64.540 62.300 -0.209 0.000 1.049 320 V CB -1.082 30.724 31.823 -0.028 0.000 0.662 320 V HN 0.479 nan 8.190 nan 0.000 0.455 321 T N 0.351 114.816 114.554 -0.147 0.000 2.737 321 T HA -0.134 4.214 4.350 -0.004 0.000 0.265 321 T C 2.101 176.689 174.700 -0.187 0.000 1.038 321 T CA 1.606 63.640 62.100 -0.109 0.000 1.144 321 T CB -0.435 68.413 68.868 -0.034 0.000 0.866 321 T HN 0.569 nan 8.240 nan 0.000 0.434 322 A N 1.430 124.102 122.820 -0.247 0.000 1.851 322 A HA -0.062 4.256 4.320 -0.004 0.000 0.216 322 A C 2.324 179.703 177.584 -0.342 0.000 1.195 322 A CA 1.382 53.251 52.037 -0.280 0.000 0.622 322 A CB -0.945 17.869 19.000 -0.309 0.000 0.831 322 A HN 0.487 nan 8.150 nan 0.000 0.444 323 I N -0.811 119.473 120.570 -0.477 0.000 2.151 323 I HA -0.314 3.853 4.170 -0.004 0.000 0.243 323 I C 2.837 178.758 176.117 -0.327 0.000 1.080 323 I CA 1.624 62.651 61.300 -0.455 0.000 1.339 323 I CB -0.429 37.172 38.000 -0.666 0.000 1.039 323 I HN 0.352 nan 8.210 nan 0.000 0.409 324 R N 0.429 120.744 120.500 -0.308 0.000 2.081 324 R HA -0.157 4.180 4.340 -0.004 0.000 0.235 324 R C 2.051 178.219 176.300 -0.220 0.000 1.131 324 R CA 1.321 57.309 56.100 -0.187 0.000 0.960 324 R CB -0.583 29.650 30.300 -0.112 0.000 0.856 324 R HN 0.448 nan 8.270 nan 0.000 0.436 325 N N 1.077 119.617 118.700 -0.266 0.000 2.058 325 N HA -0.121 4.617 4.740 -0.004 0.000 0.191 325 N C 1.949 177.043 175.510 -0.692 0.000 1.037 325 N CA 1.148 53.954 53.050 -0.407 0.000 0.848 325 N CB -0.359 37.962 38.487 -0.277 0.000 1.021 325 N HN 0.170 nan 8.380 nan 0.000 0.422 326 L N 0.488 121.415 121.223 -0.493 0.000 2.191 326 L HA -0.082 4.256 4.340 -0.004 0.000 0.212 326 L C 2.337 179.038 176.870 -0.282 0.000 1.103 326 L CA 0.959 55.557 54.840 -0.404 0.000 0.769 326 L CB -0.148 41.784 42.059 -0.212 0.000 0.908 326 L HN 0.156 nan 8.230 nan 0.000 0.438 327 R N -0.258 120.110 120.500 -0.220 0.000 2.075 327 R HA -0.040 4.298 4.340 -0.004 0.000 0.220 327 R C 2.000 178.230 176.300 -0.117 0.000 1.118 327 R CA 0.908 56.938 56.100 -0.118 0.000 0.986 327 R CB 0.005 30.275 30.300 -0.050 0.000 0.884 327 R HN 0.376 nan 8.270 nan 0.000 0.439 328 E N -0.502 119.608 120.200 -0.150 0.000 2.250 328 E HA 0.061 4.409 4.350 -0.004 0.000 0.192 328 E C 0.981 177.498 176.600 -0.138 0.000 0.986 328 E CA 0.438 56.773 56.400 -0.109 0.000 0.849 328 E CB 0.343 30.000 29.700 -0.071 0.000 0.797 328 E HN 0.474 nan 8.360 nan 0.000 0.482 329 G N 1.983 110.595 108.800 -0.315 0.000 2.200 329 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.267 329 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.267 329 G C 0.357 175.286 174.900 0.049 0.000 0.993 329 G CA 0.949 45.885 45.100 -0.273 0.000 0.701 329 G HN 0.252 nan 8.290 nan 0.000 0.524 330 T N 0.210 114.756 114.554 -0.013 0.000 2.870 330 T HA 0.474 4.822 4.350 -0.004 0.000 0.300 330 T C 0.467 175.219 174.700 0.088 0.000 0.989 330 T CA 0.482 62.607 62.100 0.040 0.000 1.139 330 T CB 1.418 70.292 68.868 0.009 0.000 0.920 330 T HN 0.447 nan 8.240 nan 0.000 0.537 331 c N 0.000 118.652 118.600 0.086 0.000 2.653 331 c HA 0.000 4.568 4.570 -0.004 0.000 0.325 331 c CA 0.000 56.373 56.329 0.074 0.000 1.963 331 c CB 0.000 42.555 42.510 0.074 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568