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 2qjy_1_F DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcSPIG GVSGDFGGWF CPcHGSHYDS DATA SEQUENCE AGRIRKGPAP ENLPIPLAKF IDETTIQLG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.895 174.900 -0.009 0.000 0.946 9 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 10 T N 1.661 116.216 114.554 0.003 0.000 3.278 10 T HA 0.215 4.565 4.350 -0.000 0.000 0.251 10 T C 1.918 176.658 174.700 0.066 0.000 1.039 10 T CA 0.181 62.301 62.100 0.033 0.000 0.935 10 T CB 0.044 68.930 68.868 0.029 0.000 1.034 10 T HN 0.306 nan 8.240 nan 0.000 0.575 11 R N 1.047 121.565 120.500 0.029 0.000 2.066 11 R HA 0.155 4.495 4.340 -0.000 0.000 0.224 11 R C 2.371 178.708 176.300 0.061 0.000 1.122 11 R CA 0.780 56.912 56.100 0.053 0.000 0.974 11 R CB 0.000 30.308 30.300 0.012 0.000 0.871 11 R HN 0.269 nan 8.270 nan 0.000 0.435 12 R N 0.308 120.766 120.500 -0.070 0.000 2.161 12 R HA -0.020 4.320 4.340 -0.000 0.000 0.213 12 R C 1.434 177.442 176.300 -0.486 0.000 1.055 12 R CA 1.112 57.037 56.100 -0.291 0.000 0.996 12 R CB -0.085 30.021 30.300 -0.323 0.000 0.901 12 R HN 0.155 nan 8.270 nan 0.000 0.456 13 D N 0.357 120.646 120.400 -0.185 0.000 2.149 13 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 13 D C 1.452 177.867 176.300 0.192 0.000 0.972 13 D CA 0.708 54.699 54.000 -0.015 0.000 0.835 13 D CB 0.052 40.907 40.800 0.090 0.000 0.966 13 D HN 0.090 nan 8.370 nan 0.000 0.476 14 F N 0.569 120.548 119.950 0.049 0.000 2.134 14 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 14 F C 1.823 177.695 175.800 0.121 0.000 1.097 14 F CA 0.833 58.891 58.000 0.098 0.000 1.264 14 F CB -0.541 38.478 39.000 0.032 0.000 1.001 14 F HN 0.033 nan 8.300 nan 0.000 0.479 15 L N 0.104 121.226 121.223 -0.170 0.000 1.970 15 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 15 L C 2.309 179.148 176.870 -0.052 0.000 1.071 15 L CA 1.974 56.700 54.840 -0.189 0.000 0.751 15 L CB -1.524 40.550 42.059 0.024 0.000 0.889 15 L HN 0.202 nan 8.230 nan 0.000 0.432 16 Y N -1.166 119.042 120.300 -0.153 0.000 2.241 16 Y HA -0.270 4.280 4.550 -0.000 0.000 0.286 16 Y C 2.549 178.238 175.900 -0.351 0.000 1.166 16 Y CA 1.209 59.171 58.100 -0.231 0.000 1.203 16 Y CB -1.380 36.936 38.460 -0.239 0.000 0.977 16 Y HN 0.291 nan 8.280 nan 0.000 0.529 17 Y N -1.044 119.238 120.300 -0.029 0.000 2.286 17 Y HA 0.028 4.578 4.550 0.000 0.000 0.293 17 Y C 2.549 178.339 175.900 -0.184 0.000 1.124 17 Y CA 0.915 58.963 58.100 -0.086 0.000 1.178 17 Y CB -0.668 37.760 38.460 -0.053 0.000 1.010 17 Y HN 0.016 nan 8.280 nan 0.000 0.536 18 A N -0.774 121.873 122.820 -0.287 0.000 1.969 18 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 18 A C 2.225 179.714 177.584 -0.158 0.000 1.169 18 A CA 2.123 53.968 52.037 -0.321 0.000 0.635 18 A CB -1.083 17.515 19.000 -0.670 0.000 0.810 18 A HN 0.381 nan 8.150 nan 0.000 0.445 19 T N 0.185 114.654 114.554 -0.142 0.000 2.639 19 T HA -0.010 4.340 4.350 -0.000 0.000 0.261 19 T C 2.303 176.952 174.700 -0.084 0.000 1.053 19 T CA 1.762 63.806 62.100 -0.094 0.000 1.158 19 T CB -0.558 68.258 68.868 -0.086 0.000 0.863 19 T HN 0.595 nan 8.240 nan 0.000 0.413 20 A N 1.231 123.987 122.820 -0.106 0.000 1.986 20 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 20 A C 2.530 180.089 177.584 -0.041 0.000 1.171 20 A CA 2.133 54.117 52.037 -0.089 0.000 0.640 20 A CB -1.398 17.526 19.000 -0.126 0.000 0.811 20 A HN 0.546 nan 8.150 nan 0.000 0.451 21 G N -0.651 108.133 108.800 -0.025 0.000 2.421 21 G HA2 0.005 3.965 3.960 -0.000 0.000 0.216 21 G HA3 0.005 3.965 3.960 -0.000 0.000 0.216 21 G C 1.765 176.660 174.900 -0.008 0.000 1.171 21 G CA 1.405 46.505 45.100 -0.001 0.000 0.775 21 G HN 0.835 nan 8.290 nan 0.000 0.543 22 A N 0.894 123.702 122.820 -0.020 0.000 1.933 22 A HA 0.156 4.476 4.320 -0.000 0.000 0.218 22 A C 2.668 180.244 177.584 -0.012 0.000 1.175 22 A CA 2.106 54.135 52.037 -0.013 0.000 0.628 22 A CB -1.101 17.888 19.000 -0.018 0.000 0.814 22 A HN 0.535 nan 8.150 nan 0.000 0.444 23 G N -0.259 108.528 108.800 -0.023 0.000 2.511 23 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 23 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 23 G C 1.848 176.742 174.900 -0.009 0.000 1.218 23 G CA 1.931 47.019 45.100 -0.021 0.000 0.788 23 G HN 0.922 nan 8.290 nan 0.000 0.560 24 A N -0.174 122.641 122.820 -0.008 0.000 1.915 24 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 24 A C 2.649 180.238 177.584 0.008 0.000 1.198 24 A CA 2.494 54.532 52.037 0.002 0.000 0.647 24 A CB -0.926 18.078 19.000 0.006 0.000 0.825 24 A HN 0.382 nan 8.150 nan 0.000 0.456 25 V N -0.502 119.416 119.914 0.007 0.000 2.295 25 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 25 V C 3.064 179.168 176.094 0.017 0.000 1.049 25 V CA 2.083 64.390 62.300 0.011 0.000 1.024 25 V CB -1.263 30.566 31.823 0.009 0.000 0.648 25 V HN 0.675 nan 8.190 nan 0.000 0.447 26 A N -0.416 122.412 122.820 0.012 0.000 1.902 26 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 26 A C 2.398 179.994 177.584 0.021 0.000 1.181 26 A CA 2.558 54.604 52.037 0.015 0.000 0.623 26 A CB -1.049 17.955 19.000 0.006 0.000 0.818 26 A HN 0.505 nan 8.150 nan 0.000 0.443 27 T N -0.161 114.403 114.554 0.016 0.000 2.652 27 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 27 T C 1.984 176.706 174.700 0.038 0.000 1.039 27 T CA 1.710 63.822 62.100 0.020 0.000 1.153 27 T CB -0.784 68.091 68.868 0.012 0.000 0.863 27 T HN 0.603 nan 8.240 nan 0.000 0.428 28 G N 1.022 109.847 108.800 0.041 0.000 2.418 28 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 28 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 28 G C 1.825 176.785 174.900 0.101 0.000 1.158 28 G CA 0.907 46.046 45.100 0.065 0.000 0.771 28 G HN 0.598 nan 8.290 nan 0.000 0.545 29 A N 0.809 123.677 122.820 0.079 0.000 2.024 29 A HA 0.283 4.603 4.320 -0.000 0.000 0.220 29 A C 2.677 180.323 177.584 0.102 0.000 1.164 29 A CA 2.207 54.304 52.037 0.100 0.000 0.643 29 A CB -0.446 18.592 19.000 0.063 0.000 0.806 29 A HN 0.728 nan 8.150 nan 0.000 0.451 30 A N -1.032 121.830 122.820 0.070 0.000 1.943 30 A HA 0.217 4.537 4.320 -0.000 0.000 0.213 30 A C 2.141 179.752 177.584 0.044 0.000 1.181 30 A CA 1.208 53.271 52.037 0.044 0.000 0.653 30 A CB -0.541 18.474 19.000 0.024 0.000 0.833 30 A HN 0.289 nan 8.150 nan 0.000 0.451 31 V N -0.865 119.092 119.914 0.071 0.000 2.307 31 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 31 V C 2.211 178.372 176.094 0.111 0.000 1.045 31 V CA 1.652 63.996 62.300 0.074 0.000 1.024 31 V CB -0.944 30.928 31.823 0.082 0.000 0.651 31 V HN 0.846 nan 8.190 nan 0.000 0.449 32 W N 2.788 124.082 121.300 -0.009 0.000 2.302 32 W HA -0.185 4.475 4.660 -0.000 0.000 0.320 32 W C -0.455 176.058 176.519 -0.010 0.000 1.241 32 W CA 2.229 59.568 57.345 -0.009 0.000 1.264 32 W CB -1.466 27.989 29.460 -0.008 0.000 1.154 32 W HN 0.317 nan 8.180 nan 0.000 0.483 33 P HA -0.183 nan 4.420 nan 0.000 0.220 33 P C 1.872 178.971 177.300 -0.335 0.000 1.148 33 P CA 1.522 64.355 63.100 -0.446 0.000 0.803 33 P CB -0.449 31.137 31.700 -0.191 0.000 0.782 34 L N -1.299 119.801 121.223 -0.205 0.000 2.201 34 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 34 L C 2.631 179.393 176.870 -0.179 0.000 1.105 34 L CA 1.022 55.774 54.840 -0.146 0.000 0.775 34 L CB -0.494 41.519 42.059 -0.075 0.000 0.913 34 L HN -0.094 nan 8.230 nan 0.000 0.440 35 I N -0.676 119.746 120.570 -0.246 0.000 2.385 35 I HA -0.221 3.949 4.170 -0.000 0.000 0.244 35 I C 2.243 178.119 176.117 -0.401 0.000 1.089 35 I CA 0.933 62.090 61.300 -0.238 0.000 1.410 35 I CB -0.262 37.669 38.000 -0.114 0.000 1.117 35 I HN 0.298 nan 8.210 nan 0.000 0.429 36 N N 1.071 119.288 118.700 -0.804 0.000 2.443 36 N HA -0.233 4.507 4.740 -0.000 0.000 0.184 36 N C 1.743 177.015 175.510 -0.397 0.000 1.037 36 N CA 0.865 53.438 53.050 -0.796 0.000 0.896 36 N CB 0.204 37.893 38.487 -1.329 0.000 0.959 36 N HN 0.432 nan 8.380 nan 0.000 0.442 37 Q N -0.056 119.557 119.800 -0.312 0.000 2.291 37 Q HA -0.051 4.289 4.340 -0.000 0.000 0.205 37 Q C 1.608 177.522 176.000 -0.142 0.000 0.970 37 Q CA 1.211 56.899 55.803 -0.191 0.000 0.876 37 Q CB -0.339 28.307 28.738 -0.153 0.000 0.935 37 Q HN 0.372 nan 8.270 nan 0.000 0.455 38 M N 0.260 119.772 119.600 -0.148 0.000 2.558 38 M HA 0.074 4.554 4.480 -0.000 0.000 0.255 38 M C -0.242 176.005 176.300 -0.088 0.000 1.113 38 M CA 0.123 55.361 55.300 -0.102 0.000 1.097 38 M CB 0.099 32.646 32.600 -0.089 0.000 1.426 38 M HN 0.270 nan 8.290 nan 0.000 0.488 39 N N 0.409 119.047 118.700 -0.103 0.000 2.444 39 N HA 0.131 4.871 4.740 -0.000 0.000 0.255 39 N C -2.420 173.055 175.510 -0.057 0.000 1.255 39 N CA -1.233 51.777 53.050 -0.066 0.000 0.933 39 N CB 0.301 38.757 38.487 -0.051 0.000 1.143 39 N HN -0.124 nan 8.380 nan 0.000 0.453 40 P HA -0.079 nan 4.420 nan 0.000 0.259 40 P C -0.664 176.613 177.300 -0.038 0.000 1.163 40 P CA 0.246 63.322 63.100 -0.041 0.000 0.760 40 P CB 0.320 31.997 31.700 -0.038 0.000 0.762 41 S N 2.394 118.071 115.700 -0.038 0.000 2.645 41 S HA 0.467 4.937 4.470 -0.000 0.000 0.266 41 S C 1.525 176.110 174.600 -0.025 0.000 1.258 41 S CA -0.173 58.007 58.200 -0.034 0.000 0.990 41 S CB 1.032 64.211 63.200 -0.034 0.000 0.967 41 S HN 0.452 nan 8.310 nan 0.000 0.556 42 A N 1.279 124.087 122.820 -0.019 0.000 1.986 42 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 42 A C 1.911 179.488 177.584 -0.011 0.000 1.171 42 A CA 1.881 53.910 52.037 -0.012 0.000 0.640 42 A CB -1.166 17.828 19.000 -0.009 0.000 0.811 42 A HN 0.987 nan 8.150 nan 0.000 0.451 43 D N -0.205 120.187 120.400 -0.013 0.000 2.183 43 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 43 D C 1.802 178.094 176.300 -0.013 0.000 0.969 43 D CA 1.468 55.462 54.000 -0.009 0.000 0.842 43 D CB -0.756 40.039 40.800 -0.010 0.000 0.957 43 D HN 0.283 nan 8.370 nan 0.000 0.484 44 V N 1.252 121.154 119.914 -0.020 0.000 2.323 44 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 44 V C 2.544 178.620 176.094 -0.030 0.000 1.041 44 V CA 1.421 63.705 62.300 -0.028 0.000 1.025 44 V CB -0.694 31.108 31.823 -0.036 0.000 0.656 44 V HN 0.177 nan 8.190 nan 0.000 0.451 45 Q N 0.390 120.175 119.800 -0.025 0.000 2.576 45 Q HA -0.064 4.276 4.340 -0.000 0.000 0.218 45 Q C 1.388 177.380 176.000 -0.013 0.000 0.983 45 Q CA 0.999 56.789 55.803 -0.022 0.000 0.920 45 Q CB -0.358 28.371 28.738 -0.015 0.000 0.973 45 Q HN 0.621 nan 8.270 nan 0.000 0.528 46 A N 1.647 124.462 122.820 -0.009 0.000 3.074 46 A HA 0.180 4.500 4.320 -0.000 0.000 0.251 46 A C 0.335 177.923 177.584 0.006 0.000 1.695 46 A CA -0.225 51.814 52.037 0.004 0.000 1.343 46 A CB -0.795 18.210 19.000 0.009 0.000 1.078 46 A HN 0.445 nan 8.150 nan 0.000 0.644 47 L N 1.646 122.867 121.223 -0.005 0.000 2.704 47 L HA 0.338 4.678 4.340 -0.000 0.000 0.279 47 L C 0.662 177.557 176.870 0.041 0.000 1.147 47 L CA -0.295 54.537 54.840 -0.013 0.000 0.994 47 L CB -0.086 41.954 42.059 -0.032 0.000 1.332 47 L HN 0.556 nan 8.230 nan 0.000 0.471 48 A N 4.212 127.080 122.820 0.079 0.000 2.372 48 A HA 0.687 5.007 4.320 -0.000 0.000 0.271 48 A C 0.124 177.849 177.584 0.235 0.000 1.470 48 A CA -0.301 51.817 52.037 0.136 0.000 0.827 48 A CB 0.451 19.532 19.000 0.135 0.000 1.405 48 A HN 0.718 nan 8.150 nan 0.000 0.536 49 S N -1.277 114.528 115.700 0.175 0.000 2.569 49 S HA 0.653 5.123 4.470 -0.000 0.000 0.280 49 S C -0.615 173.922 174.600 -0.105 0.000 1.111 49 S CA -0.171 58.048 58.200 0.032 0.000 0.887 49 S CB 1.380 64.526 63.200 -0.090 0.000 1.095 49 S HN 0.923 nan 8.310 nan 0.000 0.476 50 I N -1.584 118.723 120.570 -0.438 0.000 3.042 50 I HA 0.801 4.971 4.170 -0.000 0.000 0.310 50 I C -1.823 173.872 176.117 -0.704 0.000 1.117 50 I CA -1.151 59.940 61.300 -0.348 0.000 1.003 50 I CB 1.675 39.545 38.000 -0.218 0.000 1.228 50 I HN 0.454 nan 8.210 nan 0.000 0.443 51 F N 2.404 122.251 119.950 -0.170 0.000 2.495 51 F HA 0.696 5.223 4.527 -0.000 0.000 0.327 51 F C -0.312 175.385 175.800 -0.172 0.000 1.103 51 F CA -0.905 56.988 58.000 -0.178 0.000 0.949 51 F CB 2.185 41.109 39.000 -0.127 0.000 1.142 51 F HN 0.117 nan 8.300 nan 0.000 0.457 52 V N 1.678 121.536 119.914 -0.094 0.000 2.444 52 V HA 0.248 4.368 4.120 -0.000 0.000 0.294 52 V C -0.785 175.250 176.094 -0.098 0.000 1.022 52 V CA -0.879 61.357 62.300 -0.108 0.000 0.850 52 V CB 1.673 33.386 31.823 -0.183 0.000 0.992 52 V HN 0.683 nan 8.190 nan 0.000 0.426 53 D N 3.327 123.699 120.400 -0.046 0.000 2.348 53 D HA 0.250 4.890 4.640 -0.000 0.000 0.253 53 D C 0.056 176.331 176.300 -0.042 0.000 1.161 53 D CA 0.231 54.209 54.000 -0.037 0.000 0.876 53 D CB 1.849 42.644 40.800 -0.008 0.000 1.160 53 D HN 0.271 nan 8.370 nan 0.000 0.459 54 V N 3.352 123.231 119.914 -0.057 0.000 3.070 54 V HA 0.034 4.154 4.120 -0.000 0.000 0.345 54 V C 1.338 177.488 176.094 0.095 0.000 1.403 54 V CA 0.701 62.993 62.300 -0.012 0.000 1.155 54 V CB -0.171 31.535 31.823 -0.195 0.000 1.140 54 V HN 0.713 nan 8.190 nan 0.000 0.505 55 S N -0.095 115.649 115.700 0.073 0.000 2.453 55 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 55 S C 1.700 176.367 174.600 0.111 0.000 1.005 55 S CA 1.087 59.347 58.200 0.100 0.000 0.949 55 S CB -0.219 63.018 63.200 0.061 0.000 0.774 55 S HN 0.811 nan 8.310 nan 0.000 0.510 56 S N 0.598 116.357 115.700 0.099 0.000 2.597 56 S HA 0.327 4.797 4.470 -0.000 0.000 0.224 56 S C 0.138 174.802 174.600 0.106 0.000 0.955 56 S CA -0.625 57.626 58.200 0.085 0.000 0.933 56 S CB -0.285 62.950 63.200 0.059 0.000 0.788 56 S HN 0.241 nan 8.310 nan 0.000 0.488 57 V N 2.766 122.781 119.914 0.169 0.000 2.348 57 V HA 0.433 4.553 4.120 -0.000 0.000 0.270 57 V C -0.250 175.924 176.094 0.133 0.000 1.037 57 V CA -0.627 61.781 62.300 0.180 0.000 0.872 57 V CB 0.435 32.446 31.823 0.314 0.000 1.002 57 V HN 0.274 nan 8.190 nan 0.000 0.464 58 E N 7.037 127.271 120.200 0.056 0.000 2.314 58 E HA 0.407 4.757 4.350 -0.000 0.000 0.262 58 E C -2.415 174.156 176.600 -0.049 0.000 1.093 58 E CA -2.005 54.401 56.400 0.010 0.000 0.908 58 E CB 0.258 29.960 29.700 0.005 0.000 1.091 58 E HN 0.410 nan 8.360 nan 0.000 0.425 59 P HA 0.108 nan 4.420 nan 0.000 0.271 59 P C 0.345 177.593 177.300 -0.086 0.000 1.216 59 P CA 0.282 63.305 63.100 -0.127 0.000 0.776 59 P CB 0.840 32.465 31.700 -0.125 0.000 0.881 60 G N 0.775 109.520 108.800 -0.091 0.000 2.175 60 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.244 60 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.244 60 G C -0.247 174.616 174.900 -0.063 0.000 0.982 60 G CA -0.164 44.892 45.100 -0.075 0.000 0.641 60 G HN 0.540 nan 8.290 nan 0.000 0.527 61 V N 1.106 120.991 119.914 -0.049 0.000 2.555 61 V HA 0.680 4.800 4.120 -0.000 0.000 0.302 61 V C 0.241 176.338 176.094 0.005 0.000 1.038 61 V CA -0.547 61.739 62.300 -0.022 0.000 0.887 61 V CB 1.853 33.677 31.823 0.000 0.000 0.991 61 V HN 0.461 nan 8.190 nan 0.000 0.434 62 Q N 3.354 123.156 119.800 0.004 0.000 2.316 62 Q HA 0.642 4.982 4.340 -0.000 0.000 0.264 62 Q C -1.837 174.179 176.000 0.027 0.000 0.987 62 Q CA -0.779 55.043 55.803 0.032 0.000 0.852 62 Q CB 2.060 30.793 28.738 -0.009 0.000 1.287 62 Q HN 0.651 nan 8.270 nan 0.000 0.448 63 L N 3.025 124.290 121.223 0.071 0.000 2.296 63 L HA 0.470 4.810 4.340 -0.000 0.000 0.286 63 L C -0.909 176.013 176.870 0.086 0.000 1.023 63 L CA 0.106 54.989 54.840 0.071 0.000 0.812 63 L CB 2.064 44.178 42.059 0.092 0.000 1.223 63 L HN 0.660 nan 8.230 nan 0.000 0.421 64 T N 3.780 118.382 114.554 0.080 0.000 2.770 64 T HA 0.653 5.003 4.350 -0.000 0.000 0.283 64 T C -0.609 174.165 174.700 0.123 0.000 0.988 64 T CA -0.418 61.775 62.100 0.155 0.000 0.957 64 T CB 1.441 70.398 68.868 0.149 0.000 0.930 64 T HN 0.251 nan 8.240 nan 0.000 0.443 65 V N 3.026 123.015 119.914 0.125 0.000 2.823 65 V HA 0.517 4.637 4.120 -0.000 0.000 0.312 65 V C -0.172 175.986 176.094 0.107 0.000 1.072 65 V CA -1.047 61.299 62.300 0.078 0.000 0.937 65 V CB 2.448 34.277 31.823 0.011 0.000 1.013 65 V HN 0.713 nan 8.190 nan 0.000 0.430 66 K N 2.861 123.329 120.400 0.114 0.000 2.172 66 K HA 0.550 4.870 4.320 -0.000 0.000 0.276 66 K C -1.866 174.882 176.600 0.246 0.000 1.013 66 K CA -0.336 56.047 56.287 0.160 0.000 0.913 66 K CB 1.059 33.634 32.500 0.124 0.000 1.055 66 K HN 0.467 nan 8.250 nan 0.000 0.461 67 F N 5.530 125.525 119.950 0.076 0.000 2.605 67 F HA 0.246 4.773 4.527 -0.000 0.000 0.320 67 F C -0.277 175.649 175.800 0.209 0.000 1.159 67 F CA -0.905 57.143 58.000 0.079 0.000 0.999 67 F CB 0.501 39.469 39.000 -0.053 0.000 1.258 67 F HN 0.628 nan 8.300 nan 0.000 0.464 68 L N 6.127 127.207 121.223 -0.238 0.000 3.839 68 L HA -0.271 4.069 4.340 -0.000 0.000 0.416 68 L C 1.151 177.964 176.870 -0.094 0.000 1.195 68 L CA 1.037 55.718 54.840 -0.265 0.000 0.946 68 L CB -1.822 39.966 42.059 -0.451 0.000 1.891 68 L HN 1.339 nan 8.230 nan 0.000 0.963 69 G N -1.039 107.760 108.800 -0.002 0.000 2.184 69 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 69 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 69 G C 0.273 175.194 174.900 0.035 0.000 0.975 69 G CA 0.969 46.076 45.100 0.011 0.000 0.642 69 G HN 0.476 nan 8.290 nan 0.000 0.536 70 K N 0.587 121.049 120.400 0.104 0.000 2.395 70 K HA 0.564 4.884 4.320 -0.000 0.000 0.247 70 K C -2.711 174.037 176.600 0.248 0.000 0.973 70 K CA -2.097 54.271 56.287 0.135 0.000 0.828 70 K CB 2.981 35.504 32.500 0.037 0.000 1.272 70 K HN 0.000 nan 8.250 nan 0.000 0.439 71 P HA 0.292 nan 4.420 nan 0.000 0.278 71 P C -0.776 176.582 177.300 0.096 0.000 1.238 71 P CA -0.167 63.033 63.100 0.165 0.000 0.794 71 P CB 0.971 32.783 31.700 0.186 0.000 0.955 72 I N 2.708 123.319 120.570 0.068 0.000 2.466 72 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 72 I C -0.434 175.774 176.117 0.150 0.000 1.026 72 I CA -0.929 60.308 61.300 -0.106 0.000 1.078 72 I CB 1.311 39.139 38.000 -0.287 0.000 1.249 72 I HN 0.114 nan 8.210 nan 0.000 0.429 73 F N 6.840 126.727 119.950 -0.106 0.000 2.404 73 F HA 0.500 5.027 4.527 -0.000 0.000 0.339 73 F C 0.300 176.079 175.800 -0.034 0.000 1.105 73 F CA -1.221 56.751 58.000 -0.047 0.000 1.087 73 F CB 0.997 39.941 39.000 -0.092 0.000 1.143 73 F HN 0.143 nan 8.300 nan 0.000 0.491 74 I N 4.027 124.732 120.570 0.225 0.000 2.493 74 I HA 0.311 4.481 4.170 -0.000 0.000 0.279 74 I C -0.288 175.968 176.117 0.232 0.000 1.045 74 I CA -0.443 60.977 61.300 0.199 0.000 1.106 74 I CB 1.483 39.572 38.000 0.147 0.000 1.216 74 I HN 0.482 nan 8.210 nan 0.000 0.459 75 R N 5.675 126.321 120.500 0.244 0.000 2.460 75 R HA 0.498 4.838 4.340 -0.000 0.000 0.303 75 R C -0.468 175.854 176.300 0.037 0.000 0.968 75 R CA -0.764 55.441 56.100 0.175 0.000 0.889 75 R CB 1.615 32.081 30.300 0.277 0.000 1.123 75 R HN 0.514 nan 8.270 nan 0.000 0.455 76 R N 4.593 125.009 120.500 -0.139 0.000 2.233 76 R HA 0.215 4.555 4.340 -0.000 0.000 0.334 76 R C -0.413 175.719 176.300 -0.280 0.000 1.037 76 R CA -0.468 55.325 56.100 -0.511 0.000 0.920 76 R CB 0.514 30.429 30.300 -0.642 0.000 1.137 76 R HN 0.607 nan 8.270 nan 0.000 0.492 77 R N 1.282 121.647 120.500 -0.225 0.000 2.641 77 R HA 0.060 4.400 4.340 -0.000 0.000 0.269 77 R C 0.716 176.939 176.300 -0.127 0.000 1.074 77 R CA 0.116 56.147 56.100 -0.114 0.000 1.133 77 R CB 0.614 30.889 30.300 -0.041 0.000 1.029 77 R HN 0.583 nan 8.270 nan 0.000 0.488 78 T N -2.039 112.465 114.554 -0.082 0.000 2.810 78 T HA 0.106 4.456 4.350 -0.000 0.000 0.277 78 T C 1.093 175.762 174.700 -0.051 0.000 0.973 78 T CA -0.769 61.289 62.100 -0.071 0.000 0.949 78 T CB 0.984 69.817 68.868 -0.058 0.000 1.075 78 T HN 0.552 nan 8.240 nan 0.000 0.537 79 E N 0.241 120.416 120.200 -0.041 0.000 2.072 79 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 79 E C 2.507 179.097 176.600 -0.017 0.000 0.985 79 E CA 1.056 57.440 56.400 -0.027 0.000 0.801 79 E CB -0.458 29.228 29.700 -0.023 0.000 0.750 79 E HN 0.762 nan 8.360 nan 0.000 0.452 80 A N 2.130 124.939 122.820 -0.020 0.000 1.883 80 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 80 A C 1.783 179.366 177.584 -0.002 0.000 1.186 80 A CA 1.909 53.938 52.037 -0.013 0.000 0.624 80 A CB -0.478 18.509 19.000 -0.021 0.000 0.822 80 A HN 0.114 nan 8.150 nan 0.000 0.444 81 D N 0.091 120.486 120.400 -0.008 0.000 2.104 81 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 81 D C 1.887 178.208 176.300 0.035 0.000 0.994 81 D CA 1.566 55.574 54.000 0.014 0.000 0.830 81 D CB -0.404 40.399 40.800 0.006 0.000 0.959 81 D HN 0.567 nan 8.370 nan 0.000 0.452 82 I N 0.641 121.222 120.570 0.018 0.000 2.252 82 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 82 I C 2.428 178.563 176.117 0.030 0.000 1.102 82 I CA 0.829 62.145 61.300 0.026 0.000 1.385 82 I CB -0.177 37.826 38.000 0.006 0.000 1.064 82 I HN -0.095 nan 8.210 nan 0.000 0.414 83 E N 1.660 121.873 120.200 0.021 0.000 2.023 83 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 83 E C 2.066 178.687 176.600 0.034 0.000 1.003 83 E CA 1.714 58.127 56.400 0.022 0.000 0.809 83 E CB -0.357 29.350 29.700 0.012 0.000 0.755 83 E HN 0.247 nan 8.360 nan 0.000 0.449 84 L N 0.060 121.306 121.223 0.039 0.000 2.079 84 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 84 L C 2.321 179.238 176.870 0.078 0.000 1.081 84 L CA 1.959 56.833 54.840 0.057 0.000 0.752 84 L CB -0.866 41.230 42.059 0.062 0.000 0.896 84 L HN 0.352 nan 8.230 nan 0.000 0.433 85 G N -1.115 107.734 108.800 0.081 0.000 2.404 85 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 85 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 85 G C 1.779 176.725 174.900 0.076 0.000 1.174 85 G CA 0.417 45.574 45.100 0.095 0.000 0.780 85 G HN 0.294 nan 8.290 nan 0.000 0.537 86 R N 0.666 121.202 120.500 0.060 0.000 2.189 86 R HA -0.006 4.334 4.340 -0.000 0.000 0.218 86 R C 2.894 179.222 176.300 0.046 0.000 1.074 86 R CA 1.149 57.278 56.100 0.049 0.000 0.991 86 R CB -0.144 30.179 30.300 0.039 0.000 0.883 86 R HN 0.500 nan 8.270 nan 0.000 0.457 87 S N 0.101 115.830 115.700 0.049 0.000 2.481 87 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 87 S C 0.960 175.591 174.600 0.052 0.000 0.996 87 S CA 0.039 58.266 58.200 0.045 0.000 0.942 87 S CB -0.006 63.220 63.200 0.043 0.000 0.768 87 S HN -0.065 nan 8.310 nan 0.000 0.520 88 V N 2.392 122.344 119.914 0.064 0.000 2.686 88 V HA 0.234 4.354 4.120 -0.000 0.000 0.295 88 V C 0.190 176.315 176.094 0.052 0.000 1.055 88 V CA -0.291 62.049 62.300 0.067 0.000 1.050 88 V CB 1.234 33.108 31.823 0.084 0.000 0.984 88 V HN 0.506 nan 8.190 nan 0.000 0.482 89 Q N 2.427 122.255 119.800 0.046 0.000 2.290 89 Q HA 0.267 4.607 4.340 -0.000 0.000 0.259 89 Q C 0.820 176.839 176.000 0.032 0.000 0.941 89 Q CA -0.657 55.168 55.803 0.036 0.000 0.912 89 Q CB 1.870 30.627 28.738 0.031 0.000 1.244 89 Q HN 0.678 nan 8.270 nan 0.000 0.441 90 L N 3.386 124.627 121.223 0.029 0.000 2.040 90 L HA -0.279 4.061 4.340 -0.000 0.000 0.228 90 L C 1.815 178.697 176.870 0.020 0.000 1.092 90 L CA 2.685 57.540 54.840 0.025 0.000 0.805 90 L CB -0.650 41.423 42.059 0.023 0.000 0.905 90 L HN 0.931 nan 8.230 nan 0.000 0.443 91 G N -2.319 106.492 108.800 0.019 0.000 2.740 91 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.208 91 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.208 91 G C 1.223 176.132 174.900 0.015 0.000 1.148 91 G CA 0.546 45.655 45.100 0.015 0.000 0.795 91 G HN 0.624 nan 8.290 nan 0.000 0.526 92 Q N -0.850 118.962 119.800 0.020 0.000 2.281 92 Q HA 0.298 4.638 4.340 -0.000 0.000 0.215 92 Q C 0.411 176.416 176.000 0.008 0.000 0.867 92 Q CA -0.243 55.573 55.803 0.022 0.000 0.940 92 Q CB 0.630 29.391 28.738 0.039 0.000 1.111 92 Q HN 0.366 nan 8.270 nan 0.000 0.513 93 L N 0.698 121.922 121.223 0.002 0.000 2.349 93 L HA 0.108 4.448 4.340 -0.000 0.000 0.275 93 L C 1.426 178.280 176.870 -0.026 0.000 1.115 93 L CA -0.385 54.445 54.840 -0.016 0.000 0.820 93 L CB 1.109 43.168 42.059 -0.000 0.000 1.135 93 L HN -0.060 nan 8.230 nan 0.000 0.445 94 V N 0.636 120.517 119.914 -0.054 0.000 2.407 94 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 94 V C 0.456 176.532 176.094 -0.029 0.000 1.055 94 V CA 1.623 63.892 62.300 -0.051 0.000 1.049 94 V CB -0.408 31.364 31.823 -0.086 0.000 0.662 94 V HN 0.850 nan 8.190 nan 0.000 0.455 95 D N -1.123 119.265 120.400 -0.020 0.000 2.593 95 D HA 0.246 4.886 4.640 -0.000 0.000 0.251 95 D C 0.778 177.083 176.300 0.009 0.000 1.140 95 D CA 0.220 54.219 54.000 -0.001 0.000 0.855 95 D CB 1.971 42.777 40.800 0.010 0.000 1.267 95 D HN 0.195 nan 8.370 nan 0.000 0.532 96 T N 0.656 115.216 114.554 0.011 0.000 3.086 96 T HA 0.120 4.470 4.350 -0.000 0.000 0.250 96 T C 0.816 175.528 174.700 0.021 0.000 1.074 96 T CA -0.438 61.672 62.100 0.016 0.000 0.988 96 T CB -0.153 68.723 68.868 0.013 0.000 0.988 96 T HN 0.281 nan 8.240 nan 0.000 0.530 97 N N 1.030 119.742 118.700 0.021 0.000 2.529 97 N HA 0.366 5.106 4.740 -0.000 0.000 0.278 97 N C 1.306 176.835 175.510 0.031 0.000 1.146 97 N CA 0.366 53.430 53.050 0.024 0.000 0.980 97 N CB 1.603 40.102 38.487 0.021 0.000 1.124 97 N HN 0.232 nan 8.380 nan 0.000 0.458 98 A N 3.777 126.616 122.820 0.032 0.000 2.067 98 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 98 A C 0.681 178.289 177.584 0.040 0.000 1.158 98 A CA 0.545 52.604 52.037 0.038 0.000 0.661 98 A CB -0.119 18.902 19.000 0.036 0.000 0.801 98 A HN 0.813 nan 8.150 nan 0.000 0.452 99 R N -0.561 119.962 120.500 0.037 0.000 3.416 99 R HA -0.161 4.179 4.340 -0.000 0.000 0.263 99 R C -0.579 175.750 176.300 0.049 0.000 1.053 99 R CA 0.924 57.049 56.100 0.041 0.000 0.705 99 R CB -2.696 27.630 30.300 0.044 0.000 1.124 99 R HN 0.657 nan 8.270 nan 0.000 0.444 100 N N -0.002 118.724 118.700 0.043 0.000 2.479 100 N HA 0.391 5.131 4.740 -0.000 0.000 0.261 100 N C 0.689 176.224 175.510 0.041 0.000 0.979 100 N CA 0.441 53.516 53.050 0.042 0.000 0.930 100 N CB 1.528 40.038 38.487 0.038 0.000 1.172 100 N HN 0.184 nan 8.380 nan 0.000 0.499 101 A N 3.603 126.452 122.820 0.049 0.000 2.172 101 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 101 A C 1.420 179.024 177.584 0.032 0.000 1.154 101 A CA 0.788 52.853 52.037 0.047 0.000 0.701 101 A CB -0.146 18.895 19.000 0.069 0.000 0.789 101 A HN 0.721 nan 8.150 nan 0.000 0.465 102 N N -0.106 118.609 118.700 0.026 0.000 2.463 102 N HA 0.107 4.847 4.740 -0.000 0.000 0.181 102 N C 0.749 176.273 175.510 0.023 0.000 1.078 102 N CA 1.084 54.146 53.050 0.020 0.000 0.902 102 N CB 0.051 38.548 38.487 0.017 0.000 0.970 102 N HN 0.808 nan 8.380 nan 0.000 0.451 103 I N -2.998 117.588 120.570 0.026 0.000 3.516 103 I HA 0.425 4.595 4.170 -0.000 0.000 0.302 103 I C -0.515 175.616 176.117 0.024 0.000 1.143 103 I CA -1.058 60.257 61.300 0.025 0.000 1.003 103 I CB 0.958 38.975 38.000 0.028 0.000 1.347 103 I HN -0.347 nan 8.210 nan 0.000 0.486 104 D N 1.037 121.450 120.400 0.022 0.000 2.472 104 D HA 0.229 4.869 4.640 -0.000 0.000 0.237 104 D C 1.102 177.414 176.300 0.021 0.000 1.141 104 D CA 0.804 54.815 54.000 0.020 0.000 0.875 104 D CB 1.629 42.440 40.800 0.018 0.000 1.192 104 D HN 0.700 nan 8.370 nan 0.000 0.450 105 A N 3.069 125.901 122.820 0.019 0.000 2.070 105 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 105 A C 1.953 179.547 177.584 0.017 0.000 1.159 105 A CA 1.573 53.621 52.037 0.018 0.000 0.656 105 A CB -0.565 18.444 19.000 0.015 0.000 0.800 105 A HN 0.658 nan 8.150 nan 0.000 0.453 106 G N -0.970 107.839 108.800 0.016 0.000 2.838 106 G HA2 0.382 4.342 3.960 -0.000 0.000 0.210 106 G HA3 0.382 4.342 3.960 -0.000 0.000 0.210 106 G C 0.794 175.705 174.900 0.018 0.000 1.153 106 G CA 0.541 45.650 45.100 0.015 0.000 0.778 106 G HN 0.802 nan 8.290 nan 0.000 0.539 107 A N 0.384 123.217 122.820 0.020 0.000 2.615 107 A HA 0.256 4.576 4.320 -0.000 0.000 0.230 107 A C 0.232 177.831 177.584 0.024 0.000 1.062 107 A CA 0.408 52.459 52.037 0.023 0.000 0.758 107 A CB 0.175 19.191 19.000 0.026 0.000 0.995 107 A HN 0.442 nan 8.150 nan 0.000 0.511 108 E N 0.299 120.514 120.200 0.025 0.000 2.242 108 E HA 0.448 4.798 4.350 -0.000 0.000 0.275 108 E C 0.405 177.024 176.600 0.032 0.000 1.002 108 E CA -0.149 56.267 56.400 0.026 0.000 0.841 108 E CB 1.393 31.107 29.700 0.024 0.000 1.109 108 E HN 0.732 nan 8.360 nan 0.000 0.394 109 A N 2.457 125.297 122.820 0.033 0.000 2.088 109 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 109 A C 0.665 178.276 177.584 0.045 0.000 1.420 109 A CA 0.081 52.142 52.037 0.040 0.000 1.371 109 A CB -1.473 17.550 19.000 0.039 0.000 0.788 109 A HN 0.541 nan 8.150 nan 0.000 0.575 110 T N -3.196 111.383 114.554 0.042 0.000 2.913 110 T HA 0.137 4.487 4.350 -0.000 0.000 0.297 110 T C 0.926 175.659 174.700 0.053 0.000 1.029 110 T CA 0.069 62.196 62.100 0.045 0.000 1.104 110 T CB 1.231 70.122 68.868 0.039 0.000 0.964 110 T HN 0.418 nan 8.240 nan 0.000 0.532 111 D N 1.275 121.711 120.400 0.059 0.000 2.172 111 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 111 D C 1.645 177.984 176.300 0.065 0.000 0.999 111 D CA 1.658 55.699 54.000 0.069 0.000 0.856 111 D CB 0.046 40.887 40.800 0.069 0.000 0.934 111 D HN 0.667 nan 8.370 nan 0.000 0.453 112 Q N 0.184 120.017 119.800 0.055 0.000 2.170 112 Q HA -0.027 4.313 4.340 -0.000 0.000 0.203 112 Q C 1.531 177.564 176.000 0.055 0.000 0.976 112 Q CA 0.846 56.681 55.803 0.053 0.000 0.858 112 Q CB -0.220 28.544 28.738 0.043 0.000 0.907 112 Q HN 0.229 nan 8.270 nan 0.000 0.433 113 N N -0.260 118.471 118.700 0.052 0.000 2.383 113 N HA 0.019 4.759 4.740 -0.000 0.000 0.192 113 N C 0.431 175.974 175.510 0.054 0.000 1.141 113 N CA 0.247 53.327 53.050 0.049 0.000 0.851 113 N CB 0.423 38.935 38.487 0.042 0.000 0.976 113 N HN 0.103 nan 8.380 nan 0.000 0.465 114 R N -0.628 119.910 120.500 0.063 0.000 2.476 114 R HA 0.161 4.501 4.340 -0.000 0.000 0.276 114 R C 0.390 176.738 176.300 0.080 0.000 0.941 114 R CA 0.216 56.356 56.100 0.066 0.000 1.088 114 R CB 0.326 30.670 30.300 0.073 0.000 1.216 114 R HN 0.196 nan 8.270 nan 0.000 0.533 115 T N -2.994 111.615 114.554 0.093 0.000 2.940 115 T HA 0.461 4.811 4.350 -0.000 0.000 0.288 115 T C 1.351 176.134 174.700 0.138 0.000 1.045 115 T CA -0.806 61.371 62.100 0.128 0.000 1.018 115 T CB 1.660 70.609 68.868 0.134 0.000 1.151 115 T HN -0.157 nan 8.240 nan 0.000 0.529 116 L N 0.162 121.509 121.223 0.206 0.000 2.162 116 L HA 0.183 4.523 4.340 -0.000 0.000 0.205 116 L C 0.880 177.856 176.870 0.177 0.000 1.086 116 L CA 0.607 55.570 54.840 0.204 0.000 0.778 116 L CB -0.305 41.938 42.059 0.307 0.000 0.928 116 L HN 0.788 nan 8.230 nan 0.000 0.446 117 D N -1.407 119.115 120.400 0.203 0.000 2.326 117 D HA 0.089 4.729 4.640 -0.000 0.000 0.251 117 D C 0.395 176.751 176.300 0.092 0.000 1.023 117 D CA -0.395 53.682 54.000 0.129 0.000 0.966 117 D CB 1.443 42.347 40.800 0.173 0.000 1.156 117 D HN -0.225 nan 8.370 nan 0.000 0.494 118 E N 0.237 120.470 120.200 0.056 0.000 2.216 118 E HA 0.065 4.415 4.350 -0.000 0.000 0.192 118 E C 1.721 178.345 176.600 0.040 0.000 0.988 118 E CA 1.113 57.539 56.400 0.044 0.000 0.834 118 E CB -0.454 29.263 29.700 0.028 0.000 0.772 118 E HN 0.602 nan 8.360 nan 0.000 0.479 119 A N 0.089 122.933 122.820 0.041 0.000 2.209 119 A HA 0.227 4.547 4.320 -0.000 0.000 0.212 119 A C 1.704 179.303 177.584 0.026 0.000 1.158 119 A CA 0.866 52.918 52.037 0.026 0.000 0.742 119 A CB -0.731 18.279 19.000 0.017 0.000 0.790 119 A HN 0.256 nan 8.150 nan 0.000 0.472 120 G N -0.488 108.344 108.800 0.053 0.000 2.305 120 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.287 120 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.287 120 G C 0.488 175.397 174.900 0.015 0.000 1.036 120 G CA 0.819 45.953 45.100 0.057 0.000 0.887 120 G HN 0.650 nan 8.290 nan 0.000 0.505 121 E N -1.672 118.510 120.200 -0.030 0.000 2.276 121 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 121 E C 0.360 176.725 176.600 -0.391 0.000 0.983 121 E CA -0.197 56.060 56.400 -0.240 0.000 0.861 121 E CB 0.186 29.678 29.700 -0.345 0.000 0.817 121 E HN 0.631 nan 8.360 nan 0.000 0.485 122 W N 1.615 122.981 121.300 0.112 0.000 2.288 122 W HA 0.307 4.967 4.660 -0.000 0.000 0.325 122 W C -0.780 175.814 176.519 0.124 0.000 1.019 122 W CA -0.840 56.599 57.345 0.157 0.000 1.403 122 W CB 0.588 30.224 29.460 0.292 0.000 1.226 122 W HN -0.024 nan 8.180 nan 0.000 0.391 123 L N 5.439 126.819 121.223 0.261 0.000 2.257 123 L HA 0.625 4.965 4.340 -0.000 0.000 0.290 123 L C -0.759 176.219 176.870 0.180 0.000 1.044 123 L CA -0.609 54.348 54.840 0.196 0.000 0.810 123 L CB 0.756 42.928 42.059 0.187 0.000 1.193 123 L HN 0.113 nan 8.230 nan 0.000 0.425 124 V N 7.374 127.349 119.914 0.102 0.000 2.407 124 V HA 0.632 4.752 4.120 -0.000 0.000 0.291 124 V C 0.017 176.057 176.094 -0.090 0.000 1.018 124 V CA -0.404 61.901 62.300 0.008 0.000 0.842 124 V CB 1.302 33.098 31.823 -0.045 0.000 0.996 124 V HN 0.918 nan 8.190 nan 0.000 0.426 125 M N 2.149 121.660 119.600 -0.148 0.000 2.721 125 M HA 0.600 5.080 4.480 -0.000 0.000 0.271 125 M C -1.877 174.223 176.300 -0.333 0.000 1.259 125 M CA -0.778 54.385 55.300 -0.228 0.000 0.835 125 M CB 2.037 34.515 32.600 -0.204 0.000 1.689 125 M HN 0.363 nan 8.290 nan 0.000 0.470 126 W N 0.966 122.096 121.300 -0.283 0.000 2.368 126 W HA 0.478 5.138 4.660 -0.000 0.000 0.316 126 W C 1.119 177.230 176.519 -0.680 0.000 1.375 126 W CA -0.029 57.105 57.345 -0.352 0.000 1.261 126 W CB 0.873 30.190 29.460 -0.239 0.000 1.298 126 W HN 0.855 nan 8.180 nan 0.000 0.539 127 G N 3.185 111.501 108.800 -0.806 0.000 3.471 127 G HA2 0.258 4.218 3.960 -0.000 0.000 0.254 127 G HA3 0.258 4.218 3.960 -0.000 0.000 0.254 127 G C -0.658 173.835 174.900 -0.678 0.000 1.199 127 G CA -0.290 43.764 45.100 -1.743 0.000 1.683 127 G HN 0.283 nan 8.290 nan 0.000 0.625 128 V N 0.875 120.565 119.914 -0.373 0.000 2.304 128 V HA 0.157 4.277 4.120 -0.000 0.000 0.278 128 V C 0.692 176.676 176.094 -0.184 0.000 1.018 128 V CA -1.513 60.660 62.300 -0.211 0.000 0.814 128 V CB 0.814 32.526 31.823 -0.185 0.000 1.021 128 V HN 0.384 nan 8.190 nan 0.000 0.440 129 C N 5.023 124.254 119.300 -0.116 0.000 2.465 129 C HA 0.033 4.493 4.460 -0.000 0.000 0.402 129 C C 2.237 177.257 174.990 0.049 0.000 1.448 129 C CA 1.009 60.036 59.018 0.014 0.000 1.589 129 C CB 0.144 27.965 27.740 0.134 0.000 2.535 129 C HN 1.071 nan 8.230 nan 0.000 0.600 130 T N 1.974 116.609 114.554 0.134 0.000 3.160 130 T HA -0.059 4.291 4.350 -0.000 0.000 0.257 130 T C 1.415 176.186 174.700 0.118 0.000 1.147 130 T CA 1.515 63.667 62.100 0.087 0.000 1.064 130 T CB -0.486 68.445 68.868 0.104 0.000 0.949 130 T HN 0.949 nan 8.240 nan 0.000 0.526 131 H N 1.194 120.294 119.070 0.051 0.000 2.320 131 H HA 0.245 4.801 4.556 -0.000 0.000 0.312 131 H C 0.917 176.237 175.328 -0.014 0.000 1.051 131 H CA 0.868 56.923 56.048 0.012 0.000 1.339 131 H CB 0.008 29.789 29.762 0.032 0.000 1.437 131 H HN 0.316 nan 8.280 nan 0.000 0.538 132 L N 0.058 121.147 121.223 -0.224 0.000 3.267 132 L HA 0.261 4.601 4.340 -0.000 0.000 0.289 132 L C 1.009 177.825 176.870 -0.089 0.000 1.260 132 L CA 0.466 55.146 54.840 -0.267 0.000 1.034 132 L CB 1.604 43.405 42.059 -0.430 0.000 1.413 132 L HN 0.833 nan 8.230 nan 0.000 0.594 133 G N -0.799 107.974 108.800 -0.046 0.000 2.254 133 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.225 133 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.225 133 G C 0.547 175.432 174.900 -0.026 0.000 1.003 133 G CA -0.048 45.021 45.100 -0.052 0.000 0.622 133 G HN 0.301 nan 8.290 nan 0.000 0.507 134 c N 1.020 119.628 118.600 0.014 0.000 2.775 134 c HA 0.539 5.109 4.570 -0.000 0.000 0.391 134 c C 1.575 175.675 174.090 0.017 0.000 1.295 134 c CA 0.899 57.239 56.329 0.018 0.000 2.119 134 c CB 1.052 43.575 42.510 0.021 0.000 2.705 134 c HN 0.719 nan 8.230 nan 0.000 0.710 135 S N 2.073 117.805 115.700 0.053 0.000 2.422 135 S HA 0.422 4.892 4.470 -0.000 0.000 0.298 135 S C -2.413 172.308 174.600 0.203 0.000 1.118 135 S CA -0.992 57.274 58.200 0.110 0.000 1.083 135 S CB 0.290 63.605 63.200 0.191 0.000 0.971 135 S HN 0.526 nan 8.310 nan 0.000 0.478 136 P HA 0.225 nan 4.420 nan 0.000 0.271 136 P C -0.687 176.913 177.300 0.500 0.000 1.218 136 P CA -0.256 63.038 63.100 0.323 0.000 0.780 136 P CB 0.349 32.219 31.700 0.283 0.000 0.901 137 I N 1.893 122.688 120.570 0.375 0.000 2.396 137 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 137 I C 1.410 177.652 176.117 0.208 0.000 1.056 137 I CA 0.119 61.584 61.300 0.275 0.000 1.365 137 I CB 0.633 38.759 38.000 0.210 0.000 1.407 137 I HN 0.443 nan 8.210 nan 0.000 0.509 138 G N 3.466 112.277 108.800 0.017 0.000 2.582 138 G HA2 0.465 4.425 3.960 -0.000 0.000 0.232 138 G HA3 0.465 4.425 3.960 -0.000 0.000 0.232 138 G C 0.778 175.455 174.900 -0.371 0.000 1.458 138 G CA -0.096 44.693 45.100 -0.518 0.000 1.062 138 G HN 0.997 nan 8.290 nan 0.000 0.566 139 G N -2.537 106.025 108.800 -0.397 0.000 2.182 139 G HA2 0.086 4.046 3.960 -0.000 0.000 0.248 139 G HA3 0.086 4.046 3.960 -0.000 0.000 0.248 139 G C 0.390 175.139 174.900 -0.253 0.000 1.042 139 G CA 0.492 45.443 45.100 -0.248 0.000 0.775 139 G HN 1.892 nan 8.290 nan 0.000 0.501 140 V N -1.539 118.144 119.914 -0.385 0.000 5.998 140 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 140 V C 0.867 176.859 176.094 -0.169 0.000 0.630 140 V CA 1.515 63.645 62.300 -0.283 0.000 0.750 140 V CB -1.919 29.797 31.823 -0.178 0.000 0.744 140 V HN 1.281 nan 8.190 nan 0.000 0.481 141 S N 1.103 116.713 115.700 -0.150 0.000 2.648 141 S HA 0.967 5.437 4.470 -0.000 0.000 0.305 141 S C 0.508 175.172 174.600 0.107 0.000 1.094 141 S CA 0.170 58.359 58.200 -0.019 0.000 0.983 141 S CB 2.061 65.287 63.200 0.043 0.000 1.101 141 S HN 2.311 nan 8.310 nan 0.000 0.514 142 G N 1.083 109.948 108.800 0.108 0.000 2.655 142 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.680 142 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.680 142 G C -0.848 174.225 174.900 0.288 0.000 1.302 142 G CA -0.479 44.817 45.100 0.327 0.000 0.872 142 G HN 0.605 nan 8.290 nan 0.000 0.540 143 D N -0.348 120.335 120.400 0.471 0.000 2.339 143 D HA 0.269 4.909 4.640 -0.000 0.000 0.217 143 D C 0.928 176.981 176.300 -0.412 0.000 1.050 143 D CA 0.700 54.651 54.000 -0.082 0.000 0.856 143 D CB -0.022 40.566 40.800 -0.352 0.000 0.922 143 D HN 0.257 nan 8.370 nan 0.000 0.518 144 F N -0.568 119.461 119.950 0.132 0.000 2.810 144 F HA 0.309 4.836 4.527 -0.000 0.000 0.353 144 F C 1.365 177.226 175.800 0.101 0.000 1.227 144 F CA -0.735 57.328 58.000 0.106 0.000 1.210 144 F CB 0.642 39.722 39.000 0.133 0.000 1.039 144 F HN -0.119 nan 8.300 nan 0.000 0.509 145 G N 0.901 109.792 108.800 0.152 0.000 2.356 145 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.296 145 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.296 145 G C 0.736 175.664 174.900 0.047 0.000 1.022 145 G CA 0.468 45.605 45.100 0.062 0.000 0.961 145 G HN 0.814 nan 8.290 nan 0.000 0.510 146 G N -1.453 107.410 108.800 0.106 0.000 2.710 146 G HA2 0.560 4.520 3.960 -0.000 0.000 0.198 146 G HA3 0.560 4.520 3.960 -0.000 0.000 0.198 146 G C -0.187 174.567 174.900 -0.242 0.000 1.797 146 G CA -0.130 44.996 45.100 0.043 0.000 0.759 146 G HN 0.356 nan 8.290 nan 0.000 0.808 147 W N -0.609 120.874 121.300 0.305 0.000 2.864 147 W HA 0.679 5.339 4.660 -0.000 0.000 0.343 147 W C -1.730 175.026 176.519 0.394 0.000 1.109 147 W CA -0.776 56.749 57.345 0.299 0.000 1.192 147 W CB 2.252 31.871 29.460 0.263 0.000 1.426 147 W HN 0.201 nan 8.180 nan 0.000 0.529 148 F N 2.423 122.569 119.950 0.327 0.000 2.518 148 F HA 0.449 4.976 4.527 -0.000 0.000 0.323 148 F C -0.752 175.149 175.800 0.169 0.000 1.129 148 F CA -1.222 56.854 58.000 0.128 0.000 0.920 148 F CB 0.793 39.776 39.000 -0.029 0.000 1.160 148 F HN 0.179 nan 8.300 nan 0.000 0.440 149 C N 10.085 129.033 119.300 -0.588 0.000 2.281 149 C HA 0.418 4.878 4.460 -0.000 0.000 0.336 149 C C -1.011 173.452 174.990 -0.877 0.000 1.217 149 C CA -1.652 57.110 59.018 -0.427 0.000 1.730 149 C CB 0.139 27.833 27.740 -0.077 0.000 2.338 149 C HN 0.748 nan 8.230 nan 0.000 0.521 150 P HA -0.001 nan 4.420 nan 0.000 0.233 150 P C 1.410 178.574 177.300 -0.227 0.000 1.167 150 P CA 1.018 63.930 63.100 -0.313 0.000 0.770 150 P CB -0.063 31.620 31.700 -0.028 0.000 0.837 151 c N -0.848 117.600 118.600 -0.253 0.000 2.453 151 c HA -0.060 4.510 4.570 -0.000 0.000 0.277 151 c C 1.852 175.507 174.090 -0.725 0.000 1.262 151 c CA 1.199 57.279 56.329 -0.414 0.000 1.718 151 c CB -1.952 40.377 42.510 -0.301 0.000 2.031 151 c HN 0.404 nan 8.230 nan 0.000 0.480 152 H N -2.051 117.016 119.070 -0.005 0.000 3.297 152 H HA 0.354 4.910 4.556 -0.000 0.000 0.254 152 H C 1.129 176.438 175.328 -0.032 0.000 1.192 152 H CA 0.614 56.671 56.048 0.015 0.000 1.058 152 H CB 0.046 29.849 29.762 0.068 0.000 1.777 152 H HN 0.358 nan 8.280 nan 0.000 0.696 153 G N 0.931 109.691 108.800 -0.066 0.000 2.165 153 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.226 153 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.226 153 G C -0.129 174.798 174.900 0.045 0.000 1.035 153 G CA 0.180 45.283 45.100 0.005 0.000 0.744 153 G HN 0.294 nan 8.290 nan 0.000 0.501 154 S N 0.582 116.209 115.700 -0.122 0.000 2.537 154 S HA 0.584 5.054 4.470 -0.000 0.000 0.275 154 S C 0.124 174.694 174.600 -0.050 0.000 1.272 154 S CA -0.441 57.723 58.200 -0.060 0.000 1.050 154 S CB 0.607 63.748 63.200 -0.097 0.000 0.961 154 S HN 0.426 nan 8.310 nan 0.000 0.496 155 H N 1.708 120.750 119.070 -0.046 0.000 2.495 155 H HA 0.386 4.942 4.556 -0.000 0.000 0.348 155 H C -1.305 173.935 175.328 -0.147 0.000 1.113 155 H CA -0.346 55.802 56.048 0.168 0.000 1.195 155 H CB 1.292 31.275 29.762 0.367 0.000 1.521 155 H HN 0.525 nan 8.280 nan 0.000 0.509 156 Y N 1.085 121.600 120.300 0.359 0.000 2.485 156 Y HA 0.091 4.641 4.550 -0.000 0.000 0.345 156 Y C 0.418 176.543 175.900 0.374 0.000 0.998 156 Y CA -0.995 57.272 58.100 0.277 0.000 1.059 156 Y CB 1.324 39.968 38.460 0.307 0.000 1.234 156 Y HN 0.696 nan 8.280 nan 0.000 0.461 157 D N -1.042 119.603 120.400 0.409 0.000 2.447 157 D HA 0.089 4.729 4.640 -0.000 0.000 0.265 157 D C 0.973 177.559 176.300 0.475 0.000 1.250 157 D CA -0.293 53.949 54.000 0.403 0.000 1.046 157 D CB 0.327 41.291 40.800 0.273 0.000 1.095 157 D HN 0.400 nan 8.370 nan 0.000 0.555 158 S N -2.156 113.753 115.700 0.349 0.000 2.595 158 S HA 0.076 4.546 4.470 -0.000 0.000 0.235 158 S C 1.292 176.125 174.600 0.387 0.000 0.974 158 S CA 0.255 58.663 58.200 0.347 0.000 0.942 158 S CB -0.645 62.660 63.200 0.175 0.000 0.766 158 S HN 0.663 nan 8.310 nan 0.000 0.536 159 A N 0.128 123.145 122.820 0.329 0.000 2.469 159 A HA 0.687 5.007 4.320 -0.000 0.000 0.245 159 A C 1.409 179.104 177.584 0.185 0.000 1.221 159 A CA 0.102 52.275 52.037 0.227 0.000 0.946 159 A CB -0.397 18.698 19.000 0.157 0.000 1.049 159 A HN 1.417 nan 8.150 nan 0.000 0.529 160 G N 0.111 109.071 108.800 0.267 0.000 2.160 160 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 160 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 160 G C 0.090 175.131 174.900 0.236 0.000 1.022 160 G CA 0.223 45.386 45.100 0.104 0.000 0.741 160 G HN 0.618 nan 8.290 nan 0.000 0.508 161 R N -0.707 119.958 120.500 0.275 0.000 2.428 161 R HA 0.596 4.936 4.340 -0.000 0.000 0.294 161 R C 0.324 176.725 176.300 0.168 0.000 1.000 161 R CA -1.000 55.224 56.100 0.207 0.000 0.960 161 R CB 1.308 31.671 30.300 0.105 0.000 1.076 161 R HN 0.242 nan 8.270 nan 0.000 0.475 162 I N 2.455 123.049 120.570 0.040 0.000 2.556 162 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 162 I C 0.468 176.402 176.117 -0.306 0.000 1.114 162 I CA 0.382 61.489 61.300 -0.322 0.000 1.418 162 I CB 0.516 38.347 38.000 -0.283 0.000 1.394 162 I HN 0.570 nan 8.210 nan 0.000 0.552 163 R N 6.005 126.223 120.500 -0.471 0.000 2.521 163 R HA 0.326 4.666 4.340 -0.000 0.000 0.289 163 R C -0.183 175.826 176.300 -0.485 0.000 0.936 163 R CA -0.118 55.596 56.100 -0.643 0.000 1.089 163 R CB 0.043 29.427 30.300 -1.527 0.000 1.348 163 R HN 0.633 nan 8.270 nan 0.000 0.536 164 K N -0.471 119.745 120.400 -0.307 0.000 2.622 164 K HA 0.387 4.707 4.320 -0.000 0.000 0.273 164 K C -0.961 175.621 176.600 -0.029 0.000 0.957 164 K CA 0.290 56.511 56.287 -0.110 0.000 0.861 164 K CB 1.569 34.049 32.500 -0.033 0.000 1.405 164 K HN 0.155 nan 8.250 nan 0.000 0.406 165 G N 2.456 111.251 108.800 -0.007 0.000 2.466 165 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.316 165 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.316 165 G C -2.295 172.534 174.900 -0.118 0.000 1.270 165 G CA -0.236 44.851 45.100 -0.022 0.000 0.982 165 G HN 0.448 nan 8.290 nan 0.000 0.506 166 P HA 0.382 nan 4.420 nan 0.000 0.245 166 P C 0.916 178.064 177.300 -0.253 0.000 1.203 166 P CA 1.180 64.082 63.100 -0.330 0.000 0.792 166 P CB 0.124 31.428 31.700 -0.659 0.000 0.997 167 A N 3.167 125.881 122.820 -0.177 0.000 2.524 167 A HA 0.203 4.523 4.320 -0.000 0.000 0.250 167 A C -0.894 176.678 177.584 -0.020 0.000 1.078 167 A CA -0.750 51.285 52.037 -0.004 0.000 0.761 167 A CB -0.206 18.820 19.000 0.042 0.000 1.012 167 A HN 0.121 nan 8.150 nan 0.000 0.500 168 P HA 0.038 nan 4.420 nan 0.000 0.230 168 P C 0.107 177.416 177.300 0.015 0.000 1.168 168 P CA 0.913 64.019 63.100 0.010 0.000 0.793 168 P CB 0.486 32.199 31.700 0.021 0.000 0.851 169 E N -0.608 119.622 120.200 0.050 0.000 2.450 169 E HA 0.323 4.673 4.350 -0.000 0.000 0.272 169 E C -0.487 176.199 176.600 0.143 0.000 0.967 169 E CA -1.051 55.389 56.400 0.066 0.000 0.818 169 E CB 0.761 30.491 29.700 0.050 0.000 1.401 169 E HN -0.100 nan 8.360 nan 0.000 0.450 170 N N 0.905 119.679 118.700 0.122 0.000 2.530 170 N HA 0.195 4.935 4.740 -0.000 0.000 0.277 170 N C -0.304 175.272 175.510 0.110 0.000 1.168 170 N CA -0.152 52.999 53.050 0.169 0.000 0.979 170 N CB 0.530 39.079 38.487 0.103 0.000 1.141 170 N HN 0.331 nan 8.380 nan 0.000 0.459 171 L N 2.658 123.900 121.223 0.032 0.000 2.601 171 L HA 0.048 4.388 4.340 -0.000 0.000 0.277 171 L C -1.842 175.012 176.870 -0.027 0.000 1.219 171 L CA -1.109 53.655 54.840 -0.126 0.000 0.915 171 L CB -0.348 41.481 42.059 -0.383 0.000 1.160 171 L HN 0.232 nan 8.230 nan 0.000 0.494 172 P HA 0.178 nan 4.420 nan 0.000 0.272 172 P C -0.599 176.798 177.300 0.162 0.000 1.223 172 P CA -0.014 63.164 63.100 0.129 0.000 0.784 172 P CB 0.666 32.470 31.700 0.174 0.000 0.923 173 I N 3.760 124.396 120.570 0.109 0.000 2.362 173 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 173 I C -1.987 174.157 176.117 0.046 0.000 0.994 173 I CA -2.560 58.751 61.300 0.018 0.000 1.158 173 I CB 2.072 40.075 38.000 0.005 0.000 1.315 173 I HN 0.212 nan 8.210 nan 0.000 0.451 174 P HA 0.224 nan 4.420 nan 0.000 0.278 174 P C -0.570 176.704 177.300 -0.044 0.000 1.266 174 P CA -0.603 62.496 63.100 -0.001 0.000 0.807 174 P CB 1.100 32.638 31.700 -0.269 0.000 1.094 175 L N 0.430 121.656 121.223 0.005 0.000 2.584 175 L HA 0.298 4.638 4.340 -0.000 0.000 0.272 175 L C 0.735 177.530 176.870 -0.126 0.000 1.195 175 L CA 0.533 55.353 54.840 -0.034 0.000 0.920 175 L CB -0.521 41.534 42.059 -0.006 0.000 1.173 175 L HN 0.532 nan 8.230 nan 0.000 0.489 176 A N 5.391 128.134 122.820 -0.129 0.000 2.589 176 A HA 0.811 5.130 4.320 -0.000 0.000 0.296 176 A C -1.248 176.256 177.584 -0.133 0.000 1.062 176 A CA -0.747 51.172 52.037 -0.197 0.000 0.686 176 A CB 2.018 20.881 19.000 -0.229 0.000 1.282 176 A HN 0.543 nan 8.150 nan 0.000 0.404 177 K N 1.347 121.644 120.400 -0.172 0.000 2.622 177 K HA 0.359 4.679 4.320 -0.000 0.000 0.273 177 K C -2.041 174.494 176.600 -0.108 0.000 0.957 177 K CA -0.550 55.698 56.287 -0.065 0.000 0.861 177 K CB 0.408 32.900 32.500 -0.014 0.000 1.405 177 K HN 0.409 nan 8.250 nan 0.000 0.406 178 F N 2.801 122.668 119.950 -0.138 0.000 2.541 178 F HA 0.128 4.655 4.527 0.000 0.000 0.378 178 F C 1.751 177.499 175.800 -0.085 0.000 1.068 178 F CA -0.429 57.480 58.000 -0.153 0.000 1.199 178 F CB 0.373 39.262 39.000 -0.185 0.000 1.091 178 F HN 0.435 nan 8.300 nan 0.000 0.555 179 I N 2.398 123.000 120.570 0.054 0.000 3.578 179 I HA -0.007 4.163 4.170 -0.000 0.000 0.295 179 I C 0.244 176.408 176.117 0.079 0.000 1.280 179 I CA 0.904 62.250 61.300 0.076 0.000 1.347 179 I CB -1.564 36.516 38.000 0.133 0.000 1.051 179 I HN 0.759 nan 8.210 nan 0.000 0.460 180 D N -3.112 117.351 120.400 0.105 0.000 2.918 180 D HA -0.070 4.570 4.640 -0.000 0.000 0.342 180 D C 0.730 177.099 176.300 0.115 0.000 1.403 180 D CA -0.419 53.629 54.000 0.079 0.000 0.776 180 D CB 0.707 41.532 40.800 0.041 0.000 1.365 180 D HN -0.267 nan 8.370 nan 0.000 0.468 181 E N -0.418 119.816 120.200 0.057 0.000 2.113 181 E HA -0.215 4.135 4.350 -0.000 0.000 0.210 181 E C 1.103 177.758 176.600 0.091 0.000 1.040 181 E CA 2.821 59.247 56.400 0.042 0.000 0.847 181 E CB -0.471 29.244 29.700 0.024 0.000 0.755 181 E HN 0.482 nan 8.360 nan 0.000 0.459 182 T N -0.715 113.889 114.554 0.085 0.000 3.337 182 T HA 0.272 4.622 4.350 -0.000 0.000 0.299 182 T C -0.948 173.740 174.700 -0.020 0.000 0.998 182 T CA -0.005 62.134 62.100 0.064 0.000 0.948 182 T CB -0.066 68.829 68.868 0.045 0.000 1.170 182 T HN 0.037 nan 8.240 nan 0.000 0.508 183 T N 2.035 116.571 114.554 -0.031 0.000 2.879 183 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 183 T C -0.680 173.840 174.700 -0.299 0.000 0.993 183 T CA -0.412 61.614 62.100 -0.124 0.000 0.975 183 T CB 1.333 70.199 68.868 -0.004 0.000 0.981 183 T HN 0.236 nan 8.240 nan 0.000 0.439 184 I N 2.773 123.061 120.570 -0.470 0.000 2.412 184 I HA 0.411 4.581 4.170 -0.000 0.000 0.296 184 I C 0.174 176.031 176.117 -0.434 0.000 0.987 184 I CA -0.823 60.106 61.300 -0.617 0.000 1.180 184 I CB 1.957 39.462 38.000 -0.825 0.000 1.340 184 I HN 0.459 nan 8.210 nan 0.000 0.455 185 Q N 7.118 126.656 119.800 -0.437 0.000 2.372 185 Q HA 0.497 4.837 4.340 -0.000 0.000 0.259 185 Q C -1.619 174.030 176.000 -0.585 0.000 0.993 185 Q CA -0.642 54.774 55.803 -0.644 0.000 0.854 185 Q CB 1.178 29.563 28.738 -0.588 0.000 1.231 185 Q HN 0.619 nan 8.270 nan 0.000 0.462 186 L N 3.763 124.560 121.223 -0.710 0.000 2.350 186 L HA 0.646 4.986 4.340 -0.000 0.000 0.275 186 L C 0.840 177.328 176.870 -0.636 0.000 1.099 186 L CA 0.173 54.578 54.840 -0.726 0.000 0.808 186 L CB 0.973 42.389 42.059 -1.071 0.000 1.149 186 L HN 1.007 nan 8.230 nan 0.000 0.442 187 G N 0.000 108.620 108.800 -0.300 0.000 5.446 187 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 187 G CA 0.000 45.102 45.100 0.003 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925