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 2qjp_1_L DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcVPIG 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 3.961 3.960 0.002 0.000 0.244 9 G C 0.000 174.893 174.900 -0.012 0.000 0.946 9 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 10 T N 0.754 115.309 114.554 0.003 0.000 3.235 10 T HA 0.187 4.538 4.350 0.002 0.000 0.251 10 T C 1.778 176.528 174.700 0.083 0.000 1.060 10 T CA 0.770 62.885 62.100 0.025 0.000 0.949 10 T CB -0.330 68.555 68.868 0.028 0.000 1.020 10 T HN 0.335 nan 8.240 nan 0.000 0.564 11 R N 0.317 120.860 120.500 0.072 0.000 2.161 11 R HA 0.161 4.503 4.340 0.002 0.000 0.213 11 R C 2.364 178.792 176.300 0.214 0.000 1.055 11 R CA 0.567 56.755 56.100 0.147 0.000 0.996 11 R CB -0.033 30.316 30.300 0.081 0.000 0.901 11 R HN 0.265 nan 8.270 nan 0.000 0.456 12 R N 0.023 120.563 120.500 0.067 0.000 2.112 12 R HA -0.072 4.270 4.340 0.002 0.000 0.216 12 R C 1.115 177.276 176.300 -0.233 0.000 1.080 12 R CA 1.501 57.586 56.100 -0.025 0.000 0.996 12 R CB -0.064 30.187 30.300 -0.082 0.000 0.902 12 R HN 0.097 nan 8.270 nan 0.000 0.449 13 D N -0.475 119.797 120.400 -0.214 0.000 2.347 13 D HA -0.123 4.518 4.640 0.002 0.000 0.215 13 D C 1.364 177.715 176.300 0.085 0.000 0.976 13 D CA 0.507 54.348 54.000 -0.265 0.000 0.884 13 D CB 0.078 40.810 40.800 -0.114 0.000 0.915 13 D HN 0.291 nan 8.370 nan 0.000 0.526 14 F N 0.022 119.999 119.950 0.045 0.000 2.220 14 F HA 0.070 4.598 4.527 0.002 0.000 0.290 14 F C 1.694 177.594 175.800 0.166 0.000 1.080 14 F CA 0.294 58.378 58.000 0.140 0.000 1.318 14 F CB -0.602 38.441 39.000 0.071 0.000 1.063 14 F HN -0.043 nan 8.300 nan 0.000 0.498 15 L N 0.223 121.330 121.223 -0.193 0.000 2.051 15 L HA -0.267 4.074 4.340 0.002 0.000 0.214 15 L C 2.202 179.011 176.870 -0.103 0.000 1.076 15 L CA 1.978 56.682 54.840 -0.227 0.000 0.758 15 L CB -1.382 40.730 42.059 0.088 0.000 0.890 15 L HN 0.242 nan 8.230 nan 0.000 0.433 16 Y N -1.329 118.833 120.300 -0.231 0.000 2.128 16 Y HA -0.286 4.265 4.550 0.002 0.000 0.284 16 Y C 2.539 178.205 175.900 -0.390 0.000 1.154 16 Y CA 1.676 59.601 58.100 -0.293 0.000 1.149 16 Y CB -1.251 37.013 38.460 -0.328 0.000 0.976 16 Y HN 0.226 nan 8.280 nan 0.000 0.505 17 Y N -1.090 119.189 120.300 -0.035 0.000 2.220 17 Y HA -0.077 4.474 4.550 0.002 0.000 0.291 17 Y C 2.566 178.353 175.900 -0.188 0.000 1.129 17 Y CA 0.997 59.044 58.100 -0.089 0.000 1.161 17 Y CB -0.941 37.492 38.460 -0.044 0.000 0.997 17 Y HN 0.048 nan 8.280 nan 0.000 0.522 18 A N -0.753 121.889 122.820 -0.297 0.000 1.940 18 A HA -0.189 4.133 4.320 0.002 0.000 0.219 18 A C 2.256 179.747 177.584 -0.156 0.000 1.176 18 A CA 2.301 54.157 52.037 -0.302 0.000 0.631 18 A CB -1.123 17.503 19.000 -0.623 0.000 0.814 18 A HN 0.409 nan 8.150 nan 0.000 0.446 19 T N -0.116 114.339 114.554 -0.166 0.000 2.643 19 T HA 0.094 4.445 4.350 0.002 0.000 0.256 19 T C 2.340 176.978 174.700 -0.103 0.000 1.061 19 T CA 1.572 63.599 62.100 -0.121 0.000 1.163 19 T CB -0.607 68.176 68.868 -0.141 0.000 0.865 19 T HN 0.593 nan 8.240 nan 0.000 0.407 20 A N 1.311 124.052 122.820 -0.132 0.000 1.958 20 A HA -0.074 4.248 4.320 0.002 0.000 0.221 20 A C 2.515 180.075 177.584 -0.040 0.000 1.178 20 A CA 2.295 54.268 52.037 -0.108 0.000 0.642 20 A CB -1.452 17.451 19.000 -0.162 0.000 0.816 20 A HN 0.550 nan 8.150 nan 0.000 0.453 21 G N -0.973 107.823 108.800 -0.007 0.000 2.404 21 G HA2 0.055 4.017 3.960 0.002 0.000 0.215 21 G HA3 0.055 4.017 3.960 0.002 0.000 0.215 21 G C 1.770 176.671 174.900 0.002 0.000 1.174 21 G CA 1.358 46.471 45.100 0.022 0.000 0.780 21 G HN 0.862 nan 8.290 nan 0.000 0.537 22 A N 0.955 123.766 122.820 -0.014 0.000 1.908 22 A HA 0.132 4.453 4.320 0.002 0.000 0.218 22 A C 2.653 180.229 177.584 -0.014 0.000 1.181 22 A CA 2.171 54.201 52.037 -0.012 0.000 0.627 22 A CB -1.123 17.865 19.000 -0.021 0.000 0.818 22 A HN 0.524 nan 8.150 nan 0.000 0.445 23 G N -0.394 108.391 108.800 -0.026 0.000 2.552 23 G HA2 -0.051 3.911 3.960 0.002 0.000 0.216 23 G HA3 -0.051 3.911 3.960 0.002 0.000 0.216 23 G C 1.837 176.730 174.900 -0.012 0.000 1.240 23 G CA 1.839 46.923 45.100 -0.026 0.000 0.796 23 G HN 0.943 nan 8.290 nan 0.000 0.568 24 A N -0.220 122.595 122.820 -0.009 0.000 1.958 24 A HA -0.068 4.254 4.320 0.002 0.000 0.221 24 A C 2.626 180.215 177.584 0.008 0.000 1.178 24 A CA 2.288 54.326 52.037 0.002 0.000 0.642 24 A CB -0.761 18.244 19.000 0.008 0.000 0.816 24 A HN 0.349 nan 8.150 nan 0.000 0.453 25 V N -0.504 119.414 119.914 0.008 0.000 2.295 25 V HA -0.248 3.873 4.120 0.002 0.000 0.246 25 V C 3.056 179.160 176.094 0.017 0.000 1.049 25 V CA 2.066 64.373 62.300 0.011 0.000 1.024 25 V CB -1.279 30.550 31.823 0.010 0.000 0.648 25 V HN 0.660 nan 8.190 nan 0.000 0.447 26 A N -0.199 122.628 122.820 0.012 0.000 1.858 26 A HA -0.234 4.088 4.320 0.002 0.000 0.216 26 A C 2.386 179.983 177.584 0.022 0.000 1.190 26 A CA 2.490 54.537 52.037 0.016 0.000 0.617 26 A CB -1.199 17.805 19.000 0.006 0.000 0.827 26 A HN 0.494 nan 8.150 nan 0.000 0.443 27 T N -0.182 114.381 114.554 0.015 0.000 2.760 27 T HA -0.145 4.207 4.350 0.002 0.000 0.269 27 T C 1.768 176.489 174.700 0.036 0.000 1.047 27 T CA 1.665 63.775 62.100 0.018 0.000 1.139 27 T CB -0.502 68.371 68.868 0.010 0.000 0.855 27 T HN 0.618 nan 8.240 nan 0.000 0.471 28 G N 0.446 109.271 108.800 0.042 0.000 2.426 28 G HA2 0.201 4.162 3.960 0.002 0.000 0.214 28 G HA3 0.201 4.162 3.960 0.002 0.000 0.214 28 G C 1.785 176.748 174.900 0.106 0.000 1.156 28 G CA 0.582 45.722 45.100 0.067 0.000 0.802 28 G HN 0.564 nan 8.290 nan 0.000 0.534 29 A N 1.045 123.915 122.820 0.083 0.000 2.019 29 A HA 0.339 4.660 4.320 0.002 0.000 0.219 29 A C 2.666 180.311 177.584 0.102 0.000 1.164 29 A CA 2.057 54.157 52.037 0.105 0.000 0.644 29 A CB -0.462 18.578 19.000 0.067 0.000 0.805 29 A HN 0.602 nan 8.150 nan 0.000 0.449 30 A N -0.628 122.233 122.820 0.069 0.000 1.855 30 A HA 0.105 4.426 4.320 0.002 0.000 0.213 30 A C 2.199 179.810 177.584 0.044 0.000 1.195 30 A CA 1.489 53.551 52.037 0.042 0.000 0.610 30 A CB -0.922 18.092 19.000 0.024 0.000 0.837 30 A HN 0.322 nan 8.150 nan 0.000 0.444 31 V N -0.707 119.248 119.914 0.067 0.000 2.261 31 V HA -0.295 3.826 4.120 0.002 0.000 0.246 31 V C 2.267 178.424 176.094 0.106 0.000 1.047 31 V CA 1.885 64.228 62.300 0.071 0.000 1.015 31 V CB -1.114 30.759 31.823 0.083 0.000 0.642 31 V HN 0.834 nan 8.190 nan 0.000 0.446 32 W N 2.674 123.968 121.300 -0.009 0.000 2.290 32 W HA -0.216 4.445 4.660 0.002 0.000 0.318 32 W C -0.378 176.134 176.519 -0.011 0.000 1.248 32 W CA 2.424 59.763 57.345 -0.010 0.000 1.263 32 W CB -1.462 27.993 29.460 -0.009 0.000 1.147 32 W HN 0.327 nan 8.180 nan 0.000 0.494 33 P HA -0.171 nan 4.420 nan 0.000 0.221 33 P C 1.977 179.067 177.300 -0.350 0.000 1.150 33 P CA 1.490 64.298 63.100 -0.487 0.000 0.800 33 P CB -0.421 31.148 31.700 -0.220 0.000 0.787 34 L N -0.851 120.249 121.223 -0.205 0.000 2.083 34 L HA -0.141 4.201 4.340 0.002 0.000 0.209 34 L C 2.787 179.544 176.870 -0.188 0.000 1.083 34 L CA 1.372 56.123 54.840 -0.148 0.000 0.752 34 L CB -0.693 41.319 42.059 -0.077 0.000 0.899 34 L HN -0.111 nan 8.230 nan 0.000 0.433 35 I N -0.481 119.949 120.570 -0.232 0.000 2.233 35 I HA -0.281 3.890 4.170 0.002 0.000 0.243 35 I C 2.343 178.215 176.117 -0.408 0.000 1.093 35 I CA 1.275 62.436 61.300 -0.232 0.000 1.380 35 I CB -0.405 37.535 38.000 -0.100 0.000 1.067 35 I HN 0.378 nan 8.210 nan 0.000 0.413 36 N N 1.085 119.290 118.700 -0.825 0.000 2.364 36 N HA -0.234 4.507 4.740 0.002 0.000 0.183 36 N C 1.807 177.065 175.510 -0.421 0.000 1.022 36 N CA 1.004 53.539 53.050 -0.858 0.000 0.883 36 N CB 0.175 37.795 38.487 -1.446 0.000 0.965 36 N HN 0.459 nan 8.380 nan 0.000 0.438 37 Q N 0.078 119.682 119.800 -0.326 0.000 2.226 37 Q HA -0.079 4.263 4.340 0.002 0.000 0.204 37 Q C 1.588 177.500 176.000 -0.147 0.000 0.975 37 Q CA 1.378 57.062 55.803 -0.198 0.000 0.866 37 Q CB -0.428 28.217 28.738 -0.156 0.000 0.915 37 Q HN 0.388 nan 8.270 nan 0.000 0.440 38 M N 0.259 119.769 119.600 -0.150 0.000 2.595 38 M HA 0.078 4.559 4.480 0.002 0.000 0.248 38 M C -0.319 175.928 176.300 -0.087 0.000 1.119 38 M CA 0.073 55.311 55.300 -0.103 0.000 1.079 38 M CB -0.013 32.533 32.600 -0.089 0.000 1.472 38 M HN 0.249 nan 8.290 nan 0.000 0.501 39 N N 0.615 119.255 118.700 -0.101 0.000 2.513 39 N HA 0.178 4.919 4.740 0.002 0.000 0.274 39 N C -2.414 173.063 175.510 -0.055 0.000 1.189 39 N CA -1.359 51.653 53.050 -0.063 0.000 0.975 39 N CB 0.454 38.914 38.487 -0.045 0.000 1.157 39 N HN -0.147 nan 8.380 nan 0.000 0.465 40 P HA -0.130 nan 4.420 nan 0.000 0.257 40 P C -0.619 176.658 177.300 -0.038 0.000 1.144 40 P CA 0.376 63.451 63.100 -0.041 0.000 0.761 40 P CB 0.192 31.870 31.700 -0.038 0.000 0.734 41 S N 2.658 118.334 115.700 -0.040 0.000 2.632 41 S HA 0.447 4.918 4.470 0.002 0.000 0.267 41 S C 1.587 176.170 174.600 -0.028 0.000 1.276 41 S CA -0.211 57.967 58.200 -0.036 0.000 0.998 41 S CB 1.051 64.228 63.200 -0.037 0.000 0.953 41 S HN 0.471 nan 8.310 nan 0.000 0.547 42 A N 1.188 123.995 122.820 -0.023 0.000 2.042 42 A HA -0.205 4.117 4.320 0.002 0.000 0.222 42 A C 1.876 179.450 177.584 -0.017 0.000 1.167 42 A CA 1.923 53.950 52.037 -0.017 0.000 0.649 42 A CB -1.093 17.899 19.000 -0.013 0.000 0.809 42 A HN 0.982 nan 8.150 nan 0.000 0.457 43 D N -0.389 120.000 120.400 -0.019 0.000 2.249 43 D HA -0.052 4.590 4.640 0.002 0.000 0.205 43 D C 1.727 178.013 176.300 -0.024 0.000 0.962 43 D CA 1.288 55.277 54.000 -0.018 0.000 0.860 43 D CB -0.670 40.120 40.800 -0.017 0.000 0.955 43 D HN 0.302 nan 8.370 nan 0.000 0.505 44 V N 1.044 120.940 119.914 -0.030 0.000 2.323 44 V HA -0.210 3.912 4.120 0.002 0.000 0.244 44 V C 2.425 178.494 176.094 -0.043 0.000 1.041 44 V CA 1.442 63.718 62.300 -0.039 0.000 1.025 44 V CB -0.981 30.815 31.823 -0.044 0.000 0.656 44 V HN 0.096 nan 8.190 nan 0.000 0.451 45 Q N 0.418 120.197 119.800 -0.035 0.000 2.576 45 Q HA 0.023 4.365 4.340 0.002 0.000 0.218 45 Q C 1.248 177.232 176.000 -0.026 0.000 0.983 45 Q CA 0.670 56.454 55.803 -0.031 0.000 0.920 45 Q CB -0.322 28.404 28.738 -0.021 0.000 0.973 45 Q HN 0.647 nan 8.270 nan 0.000 0.528 46 A N 1.191 123.996 122.820 -0.025 0.000 3.077 46 A HA 0.194 4.516 4.320 0.002 0.000 0.255 46 A C -0.102 177.469 177.584 -0.021 0.000 1.728 46 A CA -0.244 51.784 52.037 -0.015 0.000 1.383 46 A CB -0.633 18.362 19.000 -0.009 0.000 1.097 46 A HN 0.414 nan 8.150 nan 0.000 0.634 47 L N 1.686 122.891 121.223 -0.029 0.000 2.433 47 L HA 0.524 4.865 4.340 0.002 0.000 0.275 47 L C 0.509 177.382 176.870 0.005 0.000 1.128 47 L CA -0.034 54.779 54.840 -0.044 0.000 0.875 47 L CB 0.660 42.688 42.059 -0.051 0.000 1.171 47 L HN 0.519 nan 8.230 nan 0.000 0.463 48 A N 3.508 126.346 122.820 0.031 0.000 3.538 48 A HA 0.819 5.140 4.320 0.002 0.000 0.174 48 A C -0.090 177.602 177.584 0.181 0.000 1.733 48 A CA -0.364 51.730 52.037 0.096 0.000 0.888 48 A CB 0.862 19.925 19.000 0.105 0.000 1.804 48 A HN 0.641 nan 8.150 nan 0.000 0.626 49 S N 0.297 116.097 115.700 0.166 0.000 2.479 49 S HA 0.299 4.770 4.470 0.002 0.000 0.169 49 S C -0.047 174.444 174.600 -0.183 0.000 1.181 49 S CA -0.372 57.858 58.200 0.049 0.000 1.169 49 S CB -0.070 63.084 63.200 -0.076 0.000 1.384 49 S HN 0.809 nan 8.310 nan 0.000 0.412 50 I N -0.653 119.857 120.570 -0.100 0.000 3.427 50 I HA 0.474 4.645 4.170 0.002 0.000 0.272 50 I C -0.906 174.938 176.117 -0.454 0.000 1.285 50 I CA 0.300 61.534 61.300 -0.110 0.000 1.300 50 I CB 0.321 38.295 38.000 -0.043 0.000 1.378 50 I HN 0.265 nan 8.210 nan 0.000 0.634 51 F N 1.165 121.028 119.950 -0.145 0.000 2.576 51 F HA 0.672 5.200 4.527 0.002 0.000 0.313 51 F C -0.436 175.258 175.800 -0.178 0.000 1.078 51 F CA -0.784 57.111 58.000 -0.175 0.000 0.921 51 F CB 2.030 40.951 39.000 -0.131 0.000 1.232 51 F HN 0.145 nan 8.300 nan 0.000 0.459 52 V N 1.143 121.018 119.914 -0.064 0.000 2.531 52 V HA 0.285 4.406 4.120 0.002 0.000 0.301 52 V C -1.028 174.982 176.094 -0.140 0.000 1.034 52 V CA -0.882 61.351 62.300 -0.112 0.000 0.865 52 V CB 1.933 33.648 31.823 -0.181 0.000 0.995 52 V HN 0.728 nan 8.190 nan 0.000 0.424 53 D N 3.159 123.503 120.400 -0.093 0.000 2.308 53 D HA 0.377 5.019 4.640 0.002 0.000 0.251 53 D C 0.380 176.614 176.300 -0.109 0.000 1.127 53 D CA 0.013 53.955 54.000 -0.096 0.000 0.876 53 D CB 1.780 42.550 40.800 -0.050 0.000 1.176 53 D HN 0.223 nan 8.370 nan 0.000 0.446 54 V N 2.703 122.529 119.914 -0.146 0.000 3.556 54 V HA -0.045 4.076 4.120 0.002 0.000 0.287 54 V C 2.165 178.265 176.094 0.011 0.000 1.422 54 V CA 0.627 62.855 62.300 -0.120 0.000 1.038 54 V CB -0.266 31.328 31.823 -0.381 0.000 0.850 54 V HN 0.743 nan 8.190 nan 0.000 0.437 55 S N 2.332 118.036 115.700 0.007 0.000 2.421 55 S HA -0.318 4.154 4.470 0.002 0.000 0.239 55 S C 2.060 176.711 174.600 0.085 0.000 1.054 55 S CA 2.229 60.464 58.200 0.058 0.000 1.035 55 S CB -0.800 62.418 63.200 0.031 0.000 0.840 55 S HN 0.747 nan 8.310 nan 0.000 0.475 56 S N 1.777 117.519 115.700 0.070 0.000 2.357 56 S HA 0.078 4.549 4.470 0.002 0.000 0.221 56 S C 0.876 175.539 174.600 0.105 0.000 1.031 56 S CA 0.485 58.728 58.200 0.072 0.000 0.982 56 S CB -1.272 61.958 63.200 0.049 0.000 0.853 56 S HN 0.432 nan 8.310 nan 0.000 0.458 57 V N 3.648 123.649 119.914 0.146 0.000 2.546 57 V HA 0.040 4.162 4.120 0.002 0.000 0.279 57 V C 0.421 176.625 176.094 0.183 0.000 0.968 57 V CA 0.280 62.696 62.300 0.192 0.000 1.157 57 V CB -1.360 30.655 31.823 0.320 0.000 0.938 57 V HN 0.327 nan 8.190 nan 0.000 0.464 58 E N 7.934 128.193 120.200 0.098 0.000 2.371 58 E HA 0.304 4.656 4.350 0.002 0.000 0.257 58 E C -2.090 174.516 176.600 0.010 0.000 1.134 58 E CA -1.653 54.779 56.400 0.053 0.000 0.919 58 E CB 0.280 29.997 29.700 0.029 0.000 1.025 58 E HN 0.467 nan 8.360 nan 0.000 0.438 59 P HA 0.098 nan 4.420 nan 0.000 0.275 59 P C 0.248 177.509 177.300 -0.065 0.000 1.227 59 P CA 0.302 63.340 63.100 -0.104 0.000 0.781 59 P CB 0.933 32.556 31.700 -0.128 0.000 0.906 60 G N 0.972 109.731 108.800 -0.068 0.000 2.159 60 G HA2 -0.155 3.807 3.960 0.002 0.000 0.227 60 G HA3 -0.155 3.807 3.960 0.002 0.000 0.227 60 G C -0.266 174.614 174.900 -0.034 0.000 0.986 60 G CA -0.208 44.861 45.100 -0.052 0.000 0.651 60 G HN 0.542 nan 8.290 nan 0.000 0.523 61 V N 1.205 121.113 119.914 -0.009 0.000 2.459 61 V HA 0.640 4.761 4.120 0.002 0.000 0.295 61 V C 0.364 176.491 176.094 0.055 0.000 1.029 61 V CA -0.538 61.773 62.300 0.017 0.000 0.874 61 V CB 1.795 33.640 31.823 0.037 0.000 0.985 61 V HN 0.475 nan 8.190 nan 0.000 0.438 62 Q N 3.169 122.993 119.800 0.040 0.000 2.235 62 Q HA 0.683 5.024 4.340 0.002 0.000 0.256 62 Q C -1.795 174.240 176.000 0.059 0.000 0.951 62 Q CA -0.758 55.085 55.803 0.067 0.000 0.890 62 Q CB 1.899 30.643 28.738 0.010 0.000 1.279 62 Q HN 0.601 nan 8.270 nan 0.000 0.444 63 L N 2.416 123.697 121.223 0.097 0.000 2.349 63 L HA 0.452 4.793 4.340 0.002 0.000 0.278 63 L C -1.012 175.928 176.870 0.117 0.000 0.996 63 L CA -0.020 54.873 54.840 0.088 0.000 0.825 63 L CB 2.305 44.419 42.059 0.093 0.000 1.243 63 L HN 0.667 nan 8.230 nan 0.000 0.412 64 T N 3.234 117.854 114.554 0.111 0.000 2.829 64 T HA 0.742 5.094 4.350 0.002 0.000 0.282 64 T C -0.635 174.146 174.700 0.134 0.000 0.990 64 T CA -0.490 61.728 62.100 0.195 0.000 1.028 64 T CB 1.605 70.590 68.868 0.195 0.000 0.951 64 T HN 0.252 nan 8.240 nan 0.000 0.460 65 V N 2.796 122.788 119.914 0.131 0.000 2.760 65 V HA 0.444 4.565 4.120 0.002 0.000 0.309 65 V C -0.068 176.089 176.094 0.106 0.000 1.077 65 V CA -1.099 61.247 62.300 0.077 0.000 0.910 65 V CB 2.396 34.220 31.823 0.002 0.000 1.008 65 V HN 0.761 nan 8.190 nan 0.000 0.424 66 K N 2.792 123.263 120.400 0.119 0.000 2.185 66 K HA 0.595 4.917 4.320 0.002 0.000 0.271 66 K C -1.614 175.140 176.600 0.256 0.000 1.013 66 K CA -0.249 56.134 56.287 0.160 0.000 0.943 66 K CB 0.823 33.395 32.500 0.120 0.000 0.998 66 K HN 0.488 nan 8.250 nan 0.000 0.468 67 F N 4.781 124.778 119.950 0.079 0.000 2.688 67 F HA 0.168 4.696 4.527 0.002 0.000 0.332 67 F C -0.504 175.423 175.800 0.213 0.000 1.131 67 F CA -0.581 57.473 58.000 0.090 0.000 1.113 67 F CB 0.351 39.337 39.000 -0.022 0.000 1.359 67 F HN 0.606 nan 8.300 nan 0.000 0.551 68 L N 5.886 126.911 121.223 -0.330 0.000 4.001 68 L HA -0.279 4.063 4.340 0.002 0.000 0.413 68 L C 1.157 177.966 176.870 -0.100 0.000 1.185 68 L CA 1.159 55.831 54.840 -0.279 0.000 0.963 68 L CB -1.722 40.120 42.059 -0.362 0.000 1.976 68 L HN 1.464 nan 8.230 nan 0.000 0.939 69 G N -0.925 107.863 108.800 -0.020 0.000 2.184 69 G HA2 -0.284 3.677 3.960 0.002 0.000 0.264 69 G HA3 -0.284 3.677 3.960 0.002 0.000 0.264 69 G C 0.260 175.176 174.900 0.027 0.000 0.975 69 G CA 0.961 46.061 45.100 -0.001 0.000 0.642 69 G HN 0.493 nan 8.290 nan 0.000 0.536 70 K N 0.315 120.771 120.400 0.094 0.000 2.395 70 K HA 0.638 4.959 4.320 0.002 0.000 0.245 70 K C -2.901 173.837 176.600 0.230 0.000 1.017 70 K CA -2.072 54.284 56.287 0.116 0.000 0.852 70 K CB 3.054 35.574 32.500 0.033 0.000 1.311 70 K HN 0.049 nan 8.250 nan 0.000 0.452 71 P HA 0.414 nan 4.420 nan 0.000 0.282 71 P C -0.822 176.523 177.300 0.075 0.000 1.259 71 P CA -0.450 62.740 63.100 0.151 0.000 0.826 71 P CB 1.155 32.953 31.700 0.164 0.000 1.064 72 I N 1.675 122.248 120.570 0.005 0.000 2.468 72 I HA 0.266 4.438 4.170 0.002 0.000 0.285 72 I C -0.408 175.726 176.117 0.027 0.000 1.039 72 I CA -0.850 60.335 61.300 -0.192 0.000 1.074 72 I CB 1.135 38.899 38.000 -0.393 0.000 1.228 72 I HN 0.105 nan 8.210 nan 0.000 0.436 73 F N 6.769 126.659 119.950 -0.101 0.000 2.389 73 F HA 0.468 4.997 4.527 0.002 0.000 0.337 73 F C 0.473 176.249 175.800 -0.040 0.000 1.112 73 F CA -1.069 56.906 58.000 -0.042 0.000 1.192 73 F CB 0.652 39.620 39.000 -0.053 0.000 1.185 73 F HN 0.167 nan 8.300 nan 0.000 0.552 74 I N 3.182 123.897 120.570 0.242 0.000 2.595 74 I HA 0.240 4.411 4.170 0.002 0.000 0.276 74 I C -0.408 175.875 176.117 0.276 0.000 1.109 74 I CA -0.378 61.042 61.300 0.199 0.000 1.084 74 I CB 1.250 39.309 38.000 0.098 0.000 1.206 74 I HN 0.490 nan 8.210 nan 0.000 0.486 75 R N 5.464 126.148 120.500 0.307 0.000 2.393 75 R HA 0.495 4.836 4.340 0.002 0.000 0.310 75 R C -0.399 176.019 176.300 0.196 0.000 0.968 75 R CA -0.710 55.548 56.100 0.265 0.000 0.867 75 R CB 1.550 32.045 30.300 0.325 0.000 1.124 75 R HN 0.506 nan 8.270 nan 0.000 0.450 76 R N 4.741 125.265 120.500 0.041 0.000 2.205 76 R HA 0.198 4.539 4.340 0.002 0.000 0.342 76 R C -0.371 175.801 176.300 -0.214 0.000 1.058 76 R CA -0.397 55.485 56.100 -0.363 0.000 0.904 76 R CB 0.510 30.493 30.300 -0.528 0.000 1.089 76 R HN 0.618 nan 8.270 nan 0.000 0.471 77 R N 1.420 121.806 120.500 -0.190 0.000 2.679 77 R HA 0.111 4.452 4.340 0.002 0.000 0.269 77 R C 0.457 176.683 176.300 -0.124 0.000 1.076 77 R CA -0.057 55.984 56.100 -0.097 0.000 1.160 77 R CB 0.651 30.932 30.300 -0.032 0.000 1.054 77 R HN 0.618 nan 8.270 nan 0.000 0.507 78 T N -2.390 112.118 114.554 -0.077 0.000 2.862 78 T HA 0.138 4.490 4.350 0.002 0.000 0.276 78 T C 1.082 175.749 174.700 -0.054 0.000 0.974 78 T CA -0.897 61.161 62.100 -0.070 0.000 0.966 78 T CB 1.212 70.047 68.868 -0.055 0.000 1.072 78 T HN 0.539 nan 8.240 nan 0.000 0.538 79 E N 0.466 120.638 120.200 -0.047 0.000 2.049 79 E HA -0.198 4.154 4.350 0.002 0.000 0.198 79 E C 2.500 179.088 176.600 -0.021 0.000 1.007 79 E CA 1.335 57.715 56.400 -0.034 0.000 0.809 79 E CB -0.559 29.123 29.700 -0.028 0.000 0.749 79 E HN 0.780 nan 8.360 nan 0.000 0.450 80 A N 2.060 124.867 122.820 -0.022 0.000 1.903 80 A HA -0.283 4.038 4.320 0.002 0.000 0.219 80 A C 1.828 179.411 177.584 -0.002 0.000 1.191 80 A CA 2.140 54.169 52.037 -0.014 0.000 0.638 80 A CB -0.609 18.378 19.000 -0.021 0.000 0.823 80 A HN 0.162 nan 8.150 nan 0.000 0.451 81 D N -0.090 120.307 120.400 -0.006 0.000 2.123 81 D HA -0.133 4.509 4.640 0.002 0.000 0.196 81 D C 1.889 178.211 176.300 0.036 0.000 0.992 81 D CA 1.501 55.512 54.000 0.018 0.000 0.833 81 D CB -0.362 40.446 40.800 0.014 0.000 0.954 81 D HN 0.584 nan 8.370 nan 0.000 0.455 82 I N 0.639 121.218 120.570 0.015 0.000 2.439 82 I HA -0.195 3.977 4.170 0.002 0.000 0.251 82 I C 2.376 178.507 176.117 0.024 0.000 1.139 82 I CA 0.634 61.946 61.300 0.019 0.000 1.438 82 I CB -0.099 37.898 38.000 -0.005 0.000 1.085 82 I HN -0.109 nan 8.210 nan 0.000 0.427 83 E N 1.899 122.109 120.200 0.016 0.000 2.001 83 E HA -0.197 4.154 4.350 0.002 0.000 0.193 83 E C 2.068 178.687 176.600 0.031 0.000 0.994 83 E CA 1.656 58.066 56.400 0.018 0.000 0.815 83 E CB -0.506 29.199 29.700 0.008 0.000 0.770 83 E HN 0.202 nan 8.360 nan 0.000 0.453 84 L N 0.497 121.742 121.223 0.036 0.000 2.089 84 L HA -0.166 4.175 4.340 0.002 0.000 0.213 84 L C 2.341 179.255 176.870 0.073 0.000 1.079 84 L CA 2.163 57.035 54.840 0.054 0.000 0.758 84 L CB -1.061 41.035 42.059 0.061 0.000 0.891 84 L HN 0.381 nan 8.230 nan 0.000 0.433 85 G N -1.087 107.759 108.800 0.078 0.000 2.480 85 G HA2 -0.304 3.657 3.960 0.002 0.000 0.216 85 G HA3 -0.304 3.657 3.960 0.002 0.000 0.216 85 G C 1.797 176.740 174.900 0.072 0.000 1.200 85 G CA 0.926 46.080 45.100 0.090 0.000 0.782 85 G HN 0.296 nan 8.290 nan 0.000 0.554 86 R N 0.457 120.989 120.500 0.054 0.000 2.115 86 R HA -0.002 4.339 4.340 0.002 0.000 0.230 86 R C 2.761 179.086 176.300 0.042 0.000 1.111 86 R CA 1.124 57.250 56.100 0.044 0.000 0.976 86 R CB -0.197 30.122 30.300 0.032 0.000 0.870 86 R HN 0.458 nan 8.270 nan 0.000 0.445 87 S N -0.112 115.614 115.700 0.043 0.000 2.727 87 S HA 0.035 4.506 4.470 0.002 0.000 0.226 87 S C 0.384 175.013 174.600 0.048 0.000 0.963 87 S CA -0.220 58.003 58.200 0.039 0.000 0.950 87 S CB -0.024 63.197 63.200 0.035 0.000 0.779 87 S HN -0.080 nan 8.310 nan 0.000 0.532 88 V N 2.587 122.534 119.914 0.056 0.000 2.435 88 V HA 0.360 4.482 4.120 0.002 0.000 0.290 88 V C -0.156 175.967 176.094 0.048 0.000 1.030 88 V CA -0.867 61.469 62.300 0.061 0.000 0.881 88 V CB 1.702 33.573 31.823 0.079 0.000 0.983 88 V HN 0.376 nan 8.190 nan 0.000 0.445 89 Q N 2.988 122.815 119.800 0.044 0.000 2.286 89 Q HA 0.107 4.449 4.340 0.002 0.000 0.267 89 Q C 0.799 176.819 176.000 0.033 0.000 1.028 89 Q CA -0.328 55.495 55.803 0.034 0.000 0.901 89 Q CB 1.044 29.800 28.738 0.030 0.000 1.183 89 Q HN 0.701 nan 8.270 nan 0.000 0.392 90 L N 2.881 124.122 121.223 0.029 0.000 2.757 90 L HA -0.078 4.263 4.340 0.002 0.000 0.243 90 L C 1.086 177.969 176.870 0.021 0.000 1.182 90 L CA 1.821 56.677 54.840 0.026 0.000 0.851 90 L CB -0.346 41.728 42.059 0.024 0.000 0.989 90 L HN 0.709 nan 8.230 nan 0.000 0.457 91 G N -2.211 106.602 108.800 0.021 0.000 2.815 91 G HA2 0.006 3.967 3.960 0.002 0.000 0.215 91 G HA3 0.006 3.967 3.960 0.002 0.000 0.215 91 G C 1.149 176.059 174.900 0.016 0.000 1.054 91 G CA -0.009 45.101 45.100 0.017 0.000 0.832 91 G HN 0.466 nan 8.290 nan 0.000 0.557 92 Q N 0.169 119.983 119.800 0.023 0.000 2.444 92 Q HA 0.291 4.632 4.340 0.002 0.000 0.206 92 Q C 0.628 176.637 176.000 0.014 0.000 0.948 92 Q CA -0.116 55.703 55.803 0.027 0.000 0.946 92 Q CB 0.197 28.961 28.738 0.044 0.000 1.027 92 Q HN 0.382 nan 8.270 nan 0.000 0.513 93 L N -0.693 120.535 121.223 0.008 0.000 2.475 93 L HA 0.064 4.406 4.340 0.002 0.000 0.253 93 L C 1.188 178.043 176.870 -0.024 0.000 1.198 93 L CA -0.296 54.538 54.840 -0.010 0.000 0.814 93 L CB 0.577 42.639 42.059 0.005 0.000 1.134 93 L HN -0.095 nan 8.230 nan 0.000 0.478 94 V N -1.215 118.672 119.914 -0.044 0.000 3.621 94 V HA 0.089 4.211 4.120 0.002 0.000 0.263 94 V C -0.372 175.703 176.094 -0.030 0.000 1.272 94 V CA 0.440 62.711 62.300 -0.049 0.000 1.080 94 V CB 0.316 32.087 31.823 -0.087 0.000 0.816 94 V HN 0.828 nan 8.190 nan 0.000 0.451 95 D N -0.462 119.927 120.400 -0.019 0.000 2.602 95 D HA 0.240 4.881 4.640 0.002 0.000 0.245 95 D C 0.907 177.213 176.300 0.010 0.000 1.325 95 D CA 0.415 54.415 54.000 -0.001 0.000 0.952 95 D CB 1.839 42.642 40.800 0.006 0.000 1.317 95 D HN 0.129 nan 8.370 nan 0.000 0.577 96 T N 0.847 115.408 114.554 0.011 0.000 3.081 96 T HA 0.056 4.407 4.350 0.002 0.000 0.255 96 T C 0.895 175.609 174.700 0.022 0.000 1.113 96 T CA -0.257 61.853 62.100 0.017 0.000 1.082 96 T CB -0.148 68.728 68.868 0.014 0.000 0.939 96 T HN 0.296 nan 8.240 nan 0.000 0.506 97 N N 1.236 119.949 118.700 0.022 0.000 2.513 97 N HA 0.285 5.027 4.740 0.002 0.000 0.268 97 N C 1.266 176.796 175.510 0.033 0.000 1.180 97 N CA 0.447 53.512 53.050 0.025 0.000 0.948 97 N CB 1.419 39.920 38.487 0.023 0.000 1.083 97 N HN 0.298 nan 8.380 nan 0.000 0.455 98 A N 4.118 126.958 122.820 0.034 0.000 2.121 98 A HA -0.056 4.266 4.320 0.002 0.000 0.218 98 A C 0.689 178.298 177.584 0.043 0.000 1.154 98 A CA 0.386 52.447 52.037 0.040 0.000 0.679 98 A CB -0.097 18.926 19.000 0.037 0.000 0.795 98 A HN 0.803 nan 8.150 nan 0.000 0.458 99 R N -0.420 120.105 120.500 0.041 0.000 3.405 99 R HA -0.164 4.177 4.340 0.002 0.000 0.258 99 R C -0.587 175.744 176.300 0.051 0.000 1.030 99 R CA 0.870 56.997 56.100 0.046 0.000 0.691 99 R CB -2.661 27.670 30.300 0.052 0.000 1.093 99 R HN 0.642 nan 8.270 nan 0.000 0.448 100 N N -0.043 118.684 118.700 0.044 0.000 2.446 100 N HA 0.390 5.131 4.740 0.002 0.000 0.265 100 N C 0.663 176.197 175.510 0.040 0.000 0.975 100 N CA 0.474 53.549 53.050 0.041 0.000 0.928 100 N CB 1.541 40.050 38.487 0.036 0.000 1.160 100 N HN 0.202 nan 8.380 nan 0.000 0.495 101 A N 3.712 126.560 122.820 0.047 0.000 2.168 101 A HA -0.063 4.258 4.320 0.002 0.000 0.215 101 A C 1.585 179.186 177.584 0.029 0.000 1.152 101 A CA 0.781 52.845 52.037 0.045 0.000 0.716 101 A CB -0.079 18.961 19.000 0.066 0.000 0.794 101 A HN 0.690 nan 8.150 nan 0.000 0.465 102 N N 0.325 119.038 118.700 0.022 0.000 2.197 102 N HA 0.039 4.780 4.740 0.002 0.000 0.184 102 N C 1.303 176.825 175.510 0.020 0.000 1.030 102 N CA 1.243 54.303 53.050 0.016 0.000 0.851 102 N CB -0.344 38.151 38.487 0.014 0.000 1.003 102 N HN 0.754 nan 8.380 nan 0.000 0.430 103 I N -0.390 120.194 120.570 0.024 0.000 3.562 103 I HA 0.242 4.414 4.170 0.002 0.000 0.285 103 I C 0.341 176.471 176.117 0.022 0.000 1.211 103 I CA -0.736 60.578 61.300 0.023 0.000 0.887 103 I CB 0.206 38.221 38.000 0.026 0.000 1.581 103 I HN -0.171 nan 8.210 nan 0.000 0.735 104 D N 0.526 120.939 120.400 0.020 0.000 2.423 104 D HA 0.190 4.832 4.640 0.002 0.000 0.238 104 D C 1.010 177.322 176.300 0.020 0.000 1.142 104 D CA 0.695 54.706 54.000 0.019 0.000 0.884 104 D CB 1.519 42.329 40.800 0.017 0.000 1.199 104 D HN 0.673 nan 8.370 nan 0.000 0.438 105 A N 2.829 125.660 122.820 0.019 0.000 1.978 105 A HA -0.013 4.309 4.320 0.002 0.000 0.220 105 A C 1.920 179.515 177.584 0.018 0.000 1.170 105 A CA 1.669 53.717 52.037 0.019 0.000 0.636 105 A CB -0.745 18.264 19.000 0.016 0.000 0.810 105 A HN 0.650 nan 8.150 nan 0.000 0.448 106 G N -1.156 107.654 108.800 0.016 0.000 3.042 106 G HA2 0.430 4.391 3.960 0.002 0.000 0.212 106 G HA3 0.430 4.391 3.960 0.002 0.000 0.212 106 G C 0.705 175.616 174.900 0.017 0.000 1.166 106 G CA 0.588 45.697 45.100 0.016 0.000 0.767 106 G HN 0.766 nan 8.290 nan 0.000 0.546 107 A N 0.276 123.108 122.820 0.020 0.000 2.552 107 A HA 0.366 4.688 4.320 0.002 0.000 0.241 107 A C 0.264 177.862 177.584 0.023 0.000 1.103 107 A CA 0.296 52.346 52.037 0.022 0.000 0.789 107 A CB 0.259 19.274 19.000 0.025 0.000 1.050 107 A HN 0.408 nan 8.150 nan 0.000 0.515 108 E N -0.506 119.709 120.200 0.025 0.000 2.207 108 E HA 0.474 4.825 4.350 0.002 0.000 0.270 108 E C 0.039 176.659 176.600 0.032 0.000 0.927 108 E CA -0.385 56.030 56.400 0.026 0.000 0.799 108 E CB 1.656 31.370 29.700 0.023 0.000 1.172 108 E HN 0.717 nan 8.360 nan 0.000 0.404 109 A N 2.262 125.103 122.820 0.034 0.000 2.167 109 A HA -0.029 4.292 4.320 0.002 0.000 0.220 109 A C 0.652 178.264 177.584 0.046 0.000 1.548 109 A CA 0.268 52.330 52.037 0.042 0.000 1.583 109 A CB -1.526 17.499 19.000 0.041 0.000 0.761 109 A HN 0.497 nan 8.150 nan 0.000 0.627 110 T N -3.129 111.451 114.554 0.043 0.000 2.856 110 T HA 0.192 4.543 4.350 0.002 0.000 0.292 110 T C 0.894 175.624 174.700 0.051 0.000 0.980 110 T CA -0.028 62.099 62.100 0.044 0.000 1.091 110 T CB 1.405 70.294 68.868 0.036 0.000 0.936 110 T HN 0.432 nan 8.240 nan 0.000 0.503 111 D N 1.878 122.312 120.400 0.056 0.000 2.170 111 D HA -0.267 4.374 4.640 0.002 0.000 0.193 111 D C 1.519 177.853 176.300 0.057 0.000 1.004 111 D CA 1.917 55.955 54.000 0.064 0.000 0.860 111 D CB 0.135 40.972 40.800 0.061 0.000 0.931 111 D HN 0.710 nan 8.370 nan 0.000 0.448 112 Q N 0.142 119.970 119.800 0.046 0.000 2.167 112 Q HA -0.024 4.317 4.340 0.002 0.000 0.202 112 Q C 1.652 177.679 176.000 0.045 0.000 0.970 112 Q CA 0.823 56.651 55.803 0.042 0.000 0.855 112 Q CB -0.274 28.484 28.738 0.032 0.000 0.911 112 Q HN 0.207 nan 8.270 nan 0.000 0.438 113 N N -0.208 118.518 118.700 0.044 0.000 2.521 113 N HA 0.001 4.742 4.740 0.002 0.000 0.188 113 N C 0.525 176.065 175.510 0.050 0.000 1.146 113 N CA 0.297 53.373 53.050 0.043 0.000 0.893 113 N CB 0.344 38.854 38.487 0.039 0.000 0.975 113 N HN 0.077 nan 8.380 nan 0.000 0.451 114 R N -1.131 119.405 120.500 0.059 0.000 2.419 114 R HA 0.171 4.513 4.340 0.002 0.000 0.235 114 R C 0.318 176.664 176.300 0.077 0.000 0.899 114 R CA 0.275 56.414 56.100 0.065 0.000 1.048 114 R CB 0.092 30.437 30.300 0.074 0.000 1.182 114 R HN 0.208 nan 8.270 nan 0.000 0.544 115 T N -2.165 112.440 114.554 0.085 0.000 2.936 115 T HA 0.424 4.775 4.350 0.002 0.000 0.282 115 T C 1.428 176.202 174.700 0.123 0.000 1.003 115 T CA -0.740 61.428 62.100 0.114 0.000 1.005 115 T CB 1.640 70.572 68.868 0.106 0.000 1.097 115 T HN -0.140 nan 8.240 nan 0.000 0.532 116 L N 0.175 121.511 121.223 0.188 0.000 2.249 116 L HA 0.169 4.510 4.340 0.002 0.000 0.207 116 L C 1.027 177.979 176.870 0.136 0.000 1.090 116 L CA 0.569 55.520 54.840 0.184 0.000 0.802 116 L CB -0.199 42.036 42.059 0.294 0.000 0.947 116 L HN 0.810 nan 8.230 nan 0.000 0.453 117 D N -1.585 118.909 120.400 0.158 0.000 2.487 117 D HA 0.068 4.709 4.640 0.002 0.000 0.262 117 D C 0.500 176.828 176.300 0.047 0.000 1.130 117 D CA -0.354 53.690 54.000 0.073 0.000 1.038 117 D CB 1.242 42.113 40.800 0.118 0.000 1.142 117 D HN -0.232 nan 8.370 nan 0.000 0.575 118 E N -0.257 119.953 120.200 0.016 0.000 2.140 118 E HA 0.141 4.492 4.350 0.002 0.000 0.191 118 E C 1.834 178.438 176.600 0.006 0.000 0.973 118 E CA 1.266 57.673 56.400 0.012 0.000 0.829 118 E CB -0.521 29.180 29.700 0.002 0.000 0.781 118 E HN 0.577 nan 8.360 nan 0.000 0.466 119 A N 0.133 122.950 122.820 -0.005 0.000 2.225 119 A HA 0.111 4.432 4.320 0.002 0.000 0.215 119 A C 1.733 179.302 177.584 -0.024 0.000 1.164 119 A CA 1.161 53.186 52.037 -0.020 0.000 0.710 119 A CB -0.971 18.007 19.000 -0.037 0.000 0.780 119 A HN 0.318 nan 8.150 nan 0.000 0.473 120 G N -0.851 107.947 108.800 -0.005 0.000 2.198 120 G HA2 -0.330 3.632 3.960 0.002 0.000 0.260 120 G HA3 -0.330 3.632 3.960 0.002 0.000 0.260 120 G C 0.526 175.406 174.900 -0.033 0.000 1.025 120 G CA 0.876 45.980 45.100 0.007 0.000 0.769 120 G HN 0.689 nan 8.290 nan 0.000 0.507 121 E N -1.471 118.664 120.200 -0.107 0.000 2.318 121 E HA 0.119 4.470 4.350 0.002 0.000 0.193 121 E C 0.480 176.814 176.600 -0.443 0.000 0.998 121 E CA -0.200 56.011 56.400 -0.314 0.000 0.859 121 E CB 0.147 29.562 29.700 -0.474 0.000 0.812 121 E HN 0.635 nan 8.360 nan 0.000 0.492 122 W N 1.557 122.909 121.300 0.086 0.000 2.298 122 W HA 0.315 4.976 4.660 0.002 0.000 0.327 122 W C -0.882 175.706 176.519 0.115 0.000 0.988 122 W CA -1.034 56.392 57.345 0.135 0.000 1.448 122 W CB 0.779 30.384 29.460 0.242 0.000 1.243 122 W HN -0.013 nan 8.180 nan 0.000 0.388 123 L N 5.367 126.769 121.223 0.299 0.000 2.260 123 L HA 0.614 4.955 4.340 0.002 0.000 0.289 123 L C -0.711 176.277 176.870 0.196 0.000 1.057 123 L CA -0.595 54.374 54.840 0.216 0.000 0.811 123 L CB 0.749 42.933 42.059 0.208 0.000 1.184 123 L HN 0.115 nan 8.230 nan 0.000 0.429 124 V N 7.350 127.329 119.914 0.109 0.000 2.443 124 V HA 0.653 4.775 4.120 0.002 0.000 0.293 124 V C -0.097 175.941 176.094 -0.093 0.000 1.021 124 V CA -0.378 61.928 62.300 0.009 0.000 0.848 124 V CB 1.389 33.192 31.823 -0.034 0.000 0.998 124 V HN 0.929 nan 8.190 nan 0.000 0.424 125 M N 2.354 121.857 119.600 -0.161 0.000 2.773 125 M HA 0.593 5.075 4.480 0.002 0.000 0.270 125 M C -1.792 174.301 176.300 -0.344 0.000 1.238 125 M CA -0.672 54.487 55.300 -0.234 0.000 0.832 125 M CB 1.741 34.228 32.600 -0.188 0.000 1.672 125 M HN 0.323 nan 8.290 nan 0.000 0.480 126 W N 0.849 121.971 121.300 -0.298 0.000 2.303 126 W HA 0.491 5.151 4.660 0.002 0.000 0.318 126 W C 1.130 177.237 176.519 -0.686 0.000 1.362 126 W CA 0.016 57.139 57.345 -0.369 0.000 1.234 126 W CB 0.790 30.108 29.460 -0.236 0.000 1.248 126 W HN 0.852 nan 8.180 nan 0.000 0.546 127 G N 2.868 111.183 108.800 -0.809 0.000 3.452 127 G HA2 0.244 4.205 3.960 0.002 0.000 0.258 127 G HA3 0.244 4.205 3.960 0.002 0.000 0.258 127 G C -0.621 173.934 174.900 -0.574 0.000 1.305 127 G CA -0.313 43.847 45.100 -1.566 0.000 1.514 127 G HN 0.280 nan 8.290 nan 0.000 0.593 128 V N 0.962 120.685 119.914 -0.319 0.000 2.293 128 V HA 0.157 4.278 4.120 0.002 0.000 0.275 128 V C 0.856 176.855 176.094 -0.158 0.000 1.021 128 V CA -1.538 60.651 62.300 -0.184 0.000 0.815 128 V CB 0.569 32.288 31.823 -0.174 0.000 1.025 128 V HN 0.379 nan 8.190 nan 0.000 0.448 129 C N 4.929 124.167 119.300 -0.103 0.000 2.494 129 C HA -0.012 4.449 4.460 0.002 0.000 0.399 129 C C 2.292 177.314 174.990 0.055 0.000 1.388 129 C CA 1.174 60.202 59.018 0.016 0.000 1.657 129 C CB 0.239 28.052 27.740 0.122 0.000 2.585 129 C HN 1.080 nan 8.230 nan 0.000 0.601 130 T N 1.685 116.331 114.554 0.154 0.000 3.113 130 T HA -0.044 4.308 4.350 0.002 0.000 0.256 130 T C 1.480 176.257 174.700 0.129 0.000 1.131 130 T CA 1.530 63.691 62.100 0.102 0.000 1.074 130 T CB -0.488 68.452 68.868 0.121 0.000 0.944 130 T HN 0.946 nan 8.240 nan 0.000 0.516 131 H N 1.078 120.181 119.070 0.055 0.000 2.290 131 H HA 0.223 4.780 4.556 0.002 0.000 0.306 131 H C 1.070 176.390 175.328 -0.012 0.000 1.049 131 H CA 1.087 57.143 56.048 0.014 0.000 1.288 131 H CB 0.032 29.814 29.762 0.033 0.000 1.406 131 H HN 0.316 nan 8.280 nan 0.000 0.515 132 L N -0.417 120.690 121.223 -0.194 0.000 3.333 132 L HA 0.253 4.594 4.340 0.002 0.000 0.299 132 L C 1.043 177.857 176.870 -0.094 0.000 1.256 132 L CA 0.489 55.176 54.840 -0.255 0.000 1.037 132 L CB 1.717 43.521 42.059 -0.426 0.000 1.423 132 L HN 0.786 nan 8.230 nan 0.000 0.605 133 G N -0.658 108.115 108.800 -0.045 0.000 2.284 133 G HA2 -0.256 3.706 3.960 0.002 0.000 0.216 133 G HA3 -0.256 3.706 3.960 0.002 0.000 0.216 133 G C 0.568 175.452 174.900 -0.026 0.000 1.009 133 G CA -0.065 45.005 45.100 -0.050 0.000 0.625 133 G HN 0.252 nan 8.290 nan 0.000 0.501 134 c N 0.562 119.166 118.600 0.007 0.000 2.865 134 c HA 0.413 4.984 4.570 0.002 0.000 0.365 134 c C 1.411 175.512 174.090 0.019 0.000 1.330 134 c CA 0.385 56.722 56.329 0.014 0.000 2.106 134 c CB 0.497 43.015 42.510 0.013 0.000 2.590 134 c HN 0.567 nan 8.230 nan 0.000 0.754 135 V N 4.069 124.017 119.914 0.057 0.000 2.311 135 V HA 0.266 4.387 4.120 0.002 0.000 0.275 135 V C -1.689 174.524 176.094 0.198 0.000 1.022 135 V CA -0.977 61.401 62.300 0.129 0.000 0.830 135 V CB 0.711 32.651 31.823 0.194 0.000 1.012 135 V HN 0.774 nan 8.190 nan 0.000 0.452 136 P HA 0.223 nan 4.420 nan 0.000 0.269 136 P C -0.409 177.176 177.300 0.476 0.000 1.209 136 P CA -0.065 63.208 63.100 0.288 0.000 0.776 136 P CB 1.135 32.964 31.700 0.214 0.000 0.876 137 I N 1.962 122.755 120.570 0.373 0.000 2.337 137 I HA 0.204 4.376 4.170 0.002 0.000 0.291 137 I C 1.641 177.837 176.117 0.132 0.000 1.046 137 I CA -0.162 61.294 61.300 0.259 0.000 1.324 137 I CB 0.581 38.697 38.000 0.193 0.000 1.409 137 I HN 0.416 nan 8.210 nan 0.000 0.494 138 G N 3.790 112.560 108.800 -0.050 0.000 2.529 138 G HA2 0.388 4.350 3.960 0.002 0.000 0.234 138 G HA3 0.388 4.350 3.960 0.002 0.000 0.234 138 G C 0.913 175.543 174.900 -0.450 0.000 1.527 138 G CA -0.001 44.686 45.100 -0.689 0.000 1.062 138 G HN 1.064 nan 8.290 nan 0.000 0.558 139 G N -2.753 105.797 108.800 -0.417 0.000 2.198 139 G HA2 0.071 4.032 3.960 0.002 0.000 0.257 139 G HA3 0.071 4.032 3.960 0.002 0.000 0.257 139 G C 0.457 175.200 174.900 -0.261 0.000 1.042 139 G CA 0.575 45.522 45.100 -0.255 0.000 0.791 139 G HN 1.859 nan 8.290 nan 0.000 0.502 140 V N -1.495 118.181 119.914 -0.396 0.000 6.125 140 V HA -0.238 3.883 4.120 0.002 0.000 0.281 140 V C 1.033 177.024 176.094 -0.173 0.000 0.591 140 V CA 1.552 63.682 62.300 -0.283 0.000 0.617 140 V CB -1.926 29.794 31.823 -0.171 0.000 0.336 140 V HN 1.127 nan 8.190 nan 0.000 0.650 141 S N 0.603 116.201 115.700 -0.170 0.000 2.681 141 S HA 0.912 5.384 4.470 0.002 0.000 0.299 141 S C 0.588 175.258 174.600 0.117 0.000 1.113 141 S CA 0.268 58.455 58.200 -0.022 0.000 1.013 141 S CB 1.917 65.136 63.200 0.032 0.000 1.076 141 S HN 2.270 nan 8.310 nan 0.000 0.534 142 G N 1.287 110.159 108.800 0.120 0.000 2.795 142 G HA2 -0.152 3.809 3.960 0.002 0.000 0.664 142 G HA3 -0.152 3.809 3.960 0.002 0.000 0.664 142 G C -0.376 174.695 174.900 0.285 0.000 1.381 142 G CA -0.316 44.981 45.100 0.327 0.000 0.853 142 G HN 0.642 nan 8.290 nan 0.000 0.545 143 D N -0.417 120.212 120.400 0.382 0.000 2.371 143 D HA 0.073 4.714 4.640 0.002 0.000 0.221 143 D C 1.186 177.257 176.300 -0.383 0.000 0.986 143 D CA 1.191 55.110 54.000 -0.134 0.000 0.899 143 D CB -0.080 40.442 40.800 -0.464 0.000 0.902 143 D HN 0.287 nan 8.370 nan 0.000 0.530 144 F N -0.621 119.391 119.950 0.103 0.000 2.835 144 F HA 0.342 4.870 4.527 0.002 0.000 0.342 144 F C 1.444 177.302 175.800 0.096 0.000 1.202 144 F CA -0.789 57.264 58.000 0.088 0.000 1.240 144 F CB 0.528 39.594 39.000 0.110 0.000 1.005 144 F HN -0.145 nan 8.300 nan 0.000 0.507 145 G N 0.580 109.477 108.800 0.161 0.000 2.283 145 G HA2 -0.138 3.823 3.960 0.002 0.000 0.280 145 G HA3 -0.138 3.823 3.960 0.002 0.000 0.280 145 G C 0.780 175.712 174.900 0.052 0.000 1.029 145 G CA 0.466 45.609 45.100 0.073 0.000 0.840 145 G HN 0.827 nan 8.290 nan 0.000 0.505 146 G N -1.607 107.268 108.800 0.126 0.000 2.710 146 G HA2 0.532 4.493 3.960 0.002 0.000 0.198 146 G HA3 0.532 4.493 3.960 0.002 0.000 0.198 146 G C -0.121 174.665 174.900 -0.190 0.000 1.797 146 G CA -0.064 45.068 45.100 0.053 0.000 0.759 146 G HN 0.325 nan 8.290 nan 0.000 0.808 147 W N -0.613 120.874 121.300 0.311 0.000 2.882 147 W HA 0.692 5.354 4.660 0.003 0.000 0.345 147 W C -1.686 175.079 176.519 0.409 0.000 1.125 147 W CA -0.759 56.763 57.345 0.296 0.000 1.167 147 W CB 2.230 31.820 29.460 0.217 0.000 1.431 147 W HN 0.174 nan 8.180 nan 0.000 0.543 148 F N 2.364 122.518 119.950 0.339 0.000 2.536 148 F HA 0.433 4.961 4.527 0.002 0.000 0.322 148 F C -0.780 175.128 175.800 0.179 0.000 1.144 148 F CA -1.236 56.860 58.000 0.160 0.000 0.924 148 F CB 0.754 39.770 39.000 0.026 0.000 1.181 148 F HN 0.164 nan 8.300 nan 0.000 0.438 149 C N 9.985 128.938 119.300 -0.580 0.000 2.281 149 C HA 0.421 4.882 4.460 0.002 0.000 0.336 149 C C -0.987 173.459 174.990 -0.906 0.000 1.217 149 C CA -1.642 57.112 59.018 -0.440 0.000 1.730 149 C CB 0.280 27.969 27.740 -0.086 0.000 2.338 149 C HN 0.748 nan 8.230 nan 0.000 0.521 150 P HA -0.008 nan 4.420 nan 0.000 0.229 150 P C 1.421 178.580 177.300 -0.234 0.000 1.160 150 P CA 1.065 63.971 63.100 -0.322 0.000 0.777 150 P CB -0.038 31.638 31.700 -0.039 0.000 0.814 151 c N -0.915 117.533 118.600 -0.252 0.000 2.446 151 c HA -0.062 4.510 4.570 0.002 0.000 0.277 151 c C 1.885 175.538 174.090 -0.728 0.000 1.275 151 c CA 1.202 57.290 56.329 -0.401 0.000 1.727 151 c CB -1.955 40.391 42.510 -0.272 0.000 2.010 151 c HN 0.404 nan 8.230 nan 0.000 0.486 152 H N -2.080 116.989 119.070 -0.002 0.000 3.480 152 H HA 0.346 4.903 4.556 0.002 0.000 0.257 152 H C 1.040 176.359 175.328 -0.016 0.000 1.196 152 H CA 0.599 56.666 56.048 0.032 0.000 1.100 152 H CB 0.038 29.869 29.762 0.116 0.000 1.683 152 H HN 0.339 nan 8.280 nan 0.000 0.702 153 G N 1.170 109.926 108.800 -0.074 0.000 2.370 153 G HA2 -0.252 3.709 3.960 0.002 0.000 0.268 153 G HA3 -0.252 3.709 3.960 0.002 0.000 0.268 153 G C -0.301 174.603 174.900 0.008 0.000 1.122 153 G CA 0.228 45.322 45.100 -0.010 0.000 0.963 153 G HN 0.285 nan 8.290 nan 0.000 0.500 154 S N 0.501 116.100 115.700 -0.169 0.000 2.525 154 S HA 0.685 5.156 4.470 0.002 0.000 0.290 154 S C 0.058 174.612 174.600 -0.077 0.000 1.152 154 S CA -0.661 57.495 58.200 -0.073 0.000 1.072 154 S CB 0.879 64.041 63.200 -0.064 0.000 1.027 154 S HN 0.454 nan 8.310 nan 0.000 0.500 155 H N 1.463 120.530 119.070 -0.005 0.000 2.569 155 H HA 0.433 4.991 4.556 0.002 0.000 0.357 155 H C -1.363 173.889 175.328 -0.126 0.000 1.153 155 H CA -0.315 55.843 56.048 0.184 0.000 1.193 155 H CB 1.391 31.335 29.762 0.304 0.000 1.602 155 H HN 0.527 nan 8.280 nan 0.000 0.523 156 Y N 0.841 121.347 120.300 0.343 0.000 2.477 156 Y HA 0.092 4.643 4.550 0.002 0.000 0.347 156 Y C 0.164 176.287 175.900 0.371 0.000 0.981 156 Y CA -1.052 57.217 58.100 0.281 0.000 1.033 156 Y CB 1.425 40.083 38.460 0.328 0.000 1.245 156 Y HN 0.684 nan 8.280 nan 0.000 0.455 157 D N -1.098 119.551 120.400 0.415 0.000 2.433 157 D HA 0.123 4.765 4.640 0.002 0.000 0.255 157 D C 0.932 177.507 176.300 0.459 0.000 1.226 157 D CA -0.348 53.886 54.000 0.389 0.000 1.015 157 D CB 0.535 41.498 40.800 0.271 0.000 1.091 157 D HN 0.406 nan 8.370 nan 0.000 0.527 158 S N -1.860 114.041 115.700 0.335 0.000 2.626 158 S HA -0.027 4.444 4.470 0.002 0.000 0.245 158 S C 1.252 176.078 174.600 0.378 0.000 0.973 158 S CA 0.356 58.752 58.200 0.326 0.000 0.959 158 S CB -0.759 62.542 63.200 0.168 0.000 0.762 158 S HN 0.671 nan 8.310 nan 0.000 0.539 159 A N -0.081 122.947 122.820 0.346 0.000 2.508 159 A HA 0.688 5.009 4.320 0.002 0.000 0.250 159 A C 1.391 179.095 177.584 0.201 0.000 1.208 159 A CA 0.158 52.339 52.037 0.240 0.000 0.960 159 A CB -0.250 18.849 19.000 0.166 0.000 1.099 159 A HN 1.463 nan 8.150 nan 0.000 0.542 160 G N 0.228 109.203 108.800 0.293 0.000 2.160 160 G HA2 -0.241 3.721 3.960 0.002 0.000 0.244 160 G HA3 -0.241 3.721 3.960 0.002 0.000 0.244 160 G C 0.061 175.138 174.900 0.295 0.000 1.022 160 G CA 0.235 45.423 45.100 0.147 0.000 0.741 160 G HN 0.616 nan 8.290 nan 0.000 0.508 161 R N -0.680 120.003 120.500 0.306 0.000 2.368 161 R HA 0.565 4.906 4.340 0.002 0.000 0.302 161 R C 0.340 176.720 176.300 0.133 0.000 1.002 161 R CA -1.018 55.210 56.100 0.214 0.000 0.929 161 R CB 1.325 31.694 30.300 0.116 0.000 1.073 161 R HN 0.242 nan 8.270 nan 0.000 0.464 162 I N 2.871 123.425 120.570 -0.027 0.000 2.517 162 I HA -0.016 4.155 4.170 0.002 0.000 0.285 162 I C 0.458 176.384 176.117 -0.318 0.000 1.106 162 I CA 0.453 61.518 61.300 -0.392 0.000 1.402 162 I CB 0.381 38.183 38.000 -0.329 0.000 1.399 162 I HN 0.557 nan 8.210 nan 0.000 0.535 163 R N 6.269 126.486 120.500 -0.470 0.000 2.509 163 R HA 0.323 4.664 4.340 0.002 0.000 0.297 163 R C -0.247 175.702 176.300 -0.585 0.000 0.951 163 R CA -0.155 55.569 56.100 -0.627 0.000 1.103 163 R CB 0.006 29.561 30.300 -1.241 0.000 1.283 163 R HN 0.640 nan 8.270 nan 0.000 0.534 164 K N -0.516 119.663 120.400 -0.368 0.000 2.712 164 K HA 0.355 4.676 4.320 0.002 0.000 0.274 164 K C -0.938 175.650 176.600 -0.020 0.000 1.025 164 K CA 0.354 56.555 56.287 -0.144 0.000 0.904 164 K CB 1.168 33.617 32.500 -0.086 0.000 1.392 164 K HN 0.166 nan 8.250 nan 0.000 0.392 165 G N 3.010 111.806 108.800 -0.008 0.000 2.342 165 G HA2 -0.058 3.903 3.960 0.002 0.000 0.220 165 G HA3 -0.058 3.903 3.960 0.002 0.000 0.220 165 G C -2.623 172.199 174.900 -0.130 0.000 1.243 165 G CA -0.268 44.819 45.100 -0.021 0.000 1.083 165 G HN 0.434 nan 8.290 nan 0.000 0.500 166 P HA 0.475 nan 4.420 nan 0.000 0.259 166 P C 0.764 177.869 177.300 -0.325 0.000 1.233 166 P CA 0.971 63.837 63.100 -0.390 0.000 0.827 166 P CB 0.563 31.792 31.700 -0.786 0.000 1.154 167 A N 2.626 125.310 122.820 -0.227 0.000 2.546 167 A HA 0.171 4.493 4.320 0.002 0.000 0.243 167 A C -1.100 176.454 177.584 -0.049 0.000 1.063 167 A CA -0.378 51.638 52.037 -0.035 0.000 0.757 167 A CB -0.216 18.777 19.000 -0.011 0.000 0.991 167 A HN 0.124 nan 8.150 nan 0.000 0.503 168 P HA 0.108 nan 4.420 nan 0.000 0.245 168 P C 0.158 177.460 177.300 0.004 0.000 1.199 168 P CA 0.721 63.819 63.100 -0.004 0.000 0.807 168 P CB 0.620 32.328 31.700 0.014 0.000 1.002 169 E N -0.478 119.746 120.200 0.039 0.000 2.440 169 E HA 0.339 4.691 4.350 0.002 0.000 0.263 169 E C -0.507 176.169 176.600 0.127 0.000 0.938 169 E CA -0.986 55.447 56.400 0.056 0.000 0.831 169 E CB 0.808 30.537 29.700 0.049 0.000 1.456 169 E HN -0.102 nan 8.360 nan 0.000 0.427 170 N N 0.774 119.548 118.700 0.123 0.000 2.524 170 N HA 0.252 4.994 4.740 0.002 0.000 0.283 170 N C -0.408 175.184 175.510 0.137 0.000 1.142 170 N CA -0.320 52.842 53.050 0.187 0.000 0.984 170 N CB 0.559 39.118 38.487 0.121 0.000 1.155 170 N HN 0.330 nan 8.380 nan 0.000 0.467 171 L N 2.133 123.405 121.223 0.082 0.000 2.640 171 L HA 0.027 4.369 4.340 0.002 0.000 0.280 171 L C -1.867 175.003 176.870 0.000 0.000 1.229 171 L CA -0.927 53.862 54.840 -0.086 0.000 0.919 171 L CB -0.421 41.442 42.059 -0.325 0.000 1.168 171 L HN 0.219 nan 8.230 nan 0.000 0.496 172 P HA 0.197 nan 4.420 nan 0.000 0.272 172 P C -0.550 176.865 177.300 0.193 0.000 1.223 172 P CA -0.003 63.190 63.100 0.156 0.000 0.784 172 P CB 0.722 32.539 31.700 0.195 0.000 0.923 173 I N 3.738 124.384 120.570 0.126 0.000 2.404 173 I HA 0.389 4.560 4.170 0.002 0.000 0.293 173 I C -2.042 174.102 176.117 0.045 0.000 0.992 173 I CA -2.441 58.869 61.300 0.017 0.000 1.149 173 I CB 2.223 40.225 38.000 0.003 0.000 1.315 173 I HN 0.219 nan 8.210 nan 0.000 0.446 174 P HA 0.307 nan 4.420 nan 0.000 0.284 174 P C -0.804 176.452 177.300 -0.073 0.000 1.287 174 P CA -0.760 62.324 63.100 -0.026 0.000 0.824 174 P CB 1.135 32.657 31.700 -0.297 0.000 1.180 175 L N 0.300 121.507 121.223 -0.027 0.000 2.638 175 L HA 0.324 4.665 4.340 0.002 0.000 0.273 175 L C 0.725 177.504 176.870 -0.152 0.000 1.147 175 L CA 0.248 55.054 54.840 -0.056 0.000 0.941 175 L CB -0.907 41.137 42.059 -0.024 0.000 1.251 175 L HN 0.416 nan 8.230 nan 0.000 0.479 176 A N 5.692 128.426 122.820 -0.143 0.000 2.422 176 A HA 0.858 5.179 4.320 0.002 0.000 0.302 176 A C -0.788 176.730 177.584 -0.111 0.000 1.041 176 A CA -0.728 51.192 52.037 -0.196 0.000 0.708 176 A CB 1.722 20.588 19.000 -0.224 0.000 1.257 176 A HN 0.676 nan 8.150 nan 0.000 0.414 177 K N 0.800 121.122 120.400 -0.131 0.000 2.575 177 K HA 0.609 4.931 4.320 0.002 0.000 0.279 177 K C -1.807 174.767 176.600 -0.044 0.000 0.969 177 K CA -0.761 55.514 56.287 -0.020 0.000 0.868 177 K CB 1.069 33.562 32.500 -0.012 0.000 1.457 177 K HN 0.270 nan 8.250 nan 0.000 0.426 178 F N 2.115 121.997 119.950 -0.113 0.000 2.445 178 F HA 0.191 4.719 4.527 0.002 0.000 0.359 178 F C 1.328 177.088 175.800 -0.066 0.000 1.101 178 F CA -0.762 57.165 58.000 -0.122 0.000 1.177 178 F CB 0.652 39.574 39.000 -0.129 0.000 1.110 178 F HN 0.479 nan 8.300 nan 0.000 0.522 179 I N 2.111 122.698 120.570 0.027 0.000 3.419 179 I HA 0.004 4.175 4.170 0.002 0.000 0.286 179 I C 0.102 176.262 176.117 0.072 0.000 1.268 179 I CA 0.847 62.185 61.300 0.063 0.000 1.414 179 I CB -1.462 36.600 38.000 0.103 0.000 1.074 179 I HN 0.672 nan 8.210 nan 0.000 0.457 180 D N -2.870 117.591 120.400 0.101 0.000 2.890 180 D HA -0.058 4.583 4.640 0.002 0.000 0.306 180 D C 0.597 176.993 176.300 0.160 0.000 1.280 180 D CA -0.491 53.569 54.000 0.099 0.000 0.742 180 D CB 0.789 41.615 40.800 0.043 0.000 1.266 180 D HN -0.228 nan 8.370 nan 0.000 0.433 181 E N -0.532 119.733 120.200 0.108 0.000 2.245 181 E HA -0.253 4.098 4.350 0.002 0.000 0.217 181 E C 0.588 177.285 176.600 0.161 0.000 1.069 181 E CA 2.662 59.128 56.400 0.109 0.000 0.877 181 E CB -0.170 29.568 29.700 0.063 0.000 0.757 181 E HN 0.505 nan 8.360 nan 0.000 0.464 182 T N -0.808 113.805 114.554 0.097 0.000 4.003 182 T HA 0.318 4.669 4.350 0.002 0.000 0.239 182 T C -1.337 173.291 174.700 -0.121 0.000 0.992 182 T CA 0.003 62.120 62.100 0.029 0.000 1.317 182 T CB -0.074 68.812 68.868 0.031 0.000 0.940 182 T HN 0.017 nan 8.240 nan 0.000 0.593 183 T N 2.529 116.943 114.554 -0.233 0.000 3.798 183 T HA 0.393 4.745 4.350 0.002 0.000 0.339 183 T C -0.610 173.819 174.700 -0.452 0.000 0.967 183 T CA -0.477 61.449 62.100 -0.291 0.000 1.046 183 T CB 0.689 69.492 68.868 -0.108 0.000 1.092 183 T HN 0.360 nan 8.240 nan 0.000 0.465 184 I N 2.786 122.984 120.570 -0.621 0.000 2.396 184 I HA 0.391 4.563 4.170 0.002 0.000 0.292 184 I C 0.537 176.422 176.117 -0.386 0.000 0.999 184 I CA -0.685 60.229 61.300 -0.643 0.000 1.310 184 I CB 1.418 38.955 38.000 -0.772 0.000 1.404 184 I HN 0.476 nan 8.210 nan 0.000 0.496 185 Q N 6.868 126.447 119.800 -0.369 0.000 2.400 185 Q HA 0.446 4.787 4.340 0.002 0.000 0.255 185 Q C -0.966 174.706 176.000 -0.547 0.000 1.008 185 Q CA -0.533 54.940 55.803 -0.551 0.000 0.841 185 Q CB 1.067 29.472 28.738 -0.555 0.000 1.220 185 Q HN 0.658 nan 8.270 nan 0.000 0.474 186 L N 2.316 123.153 121.223 -0.644 0.000 2.671 186 L HA 0.527 4.869 4.340 0.002 0.000 0.188 186 L C 1.044 177.535 176.870 -0.630 0.000 1.165 186 L CA 0.346 54.767 54.840 -0.698 0.000 0.926 186 L CB -0.185 41.271 42.059 -1.005 0.000 1.664 186 L HN 0.985 nan 8.230 nan 0.000 0.512 187 G N 0.000 108.429 108.800 -0.619 0.000 5.446 187 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 187 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 187 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925