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 2uul_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAKAGLAA ANALTSAADA DATA SEQUENCE LISGAAQAVY NSFPYTTCMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEVNR TFELSPSWYI EALKYIKANH GLAGDAAAEA DATA SEQUENCE NSYLDYAINA LS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 K N 2.739 123.084 120.400 -0.092 0.000 2.216 2 K HA -0.026 4.294 4.320 0.000 0.000 0.252 2 K C -0.291 176.255 176.600 -0.091 0.000 1.335 2 K CA 1.240 57.479 56.287 -0.081 0.000 1.323 2 K CB -0.118 32.342 32.500 -0.067 0.000 0.776 2 K HN 0.549 nan 8.250 nan 0.000 0.491 3 T N 1.800 116.304 114.554 -0.084 0.000 2.900 3 T HA 0.366 4.716 4.350 0.000 0.000 0.295 3 T C -2.042 172.608 174.700 -0.082 0.000 1.044 3 T CA -2.154 59.895 62.100 -0.084 0.000 0.995 3 T CB 1.860 70.672 68.868 -0.092 0.000 1.072 3 T HN 0.115 nan 8.240 nan 0.000 0.473 4 P HA -0.167 nan 4.420 nan 0.000 0.219 4 P C 1.784 179.021 177.300 -0.106 0.000 1.161 4 P CA 1.320 64.362 63.100 -0.097 0.000 0.909 4 P CB -0.042 31.581 31.700 -0.128 0.000 0.793 5 L N -1.388 119.757 121.223 -0.130 0.000 2.017 5 L HA -0.160 4.180 4.340 0.000 0.000 0.208 5 L C 2.617 179.444 176.870 -0.071 0.000 1.073 5 L CA 2.580 57.355 54.840 -0.108 0.000 0.745 5 L CB -1.913 40.079 42.059 -0.112 0.000 0.894 5 L HN 0.189 nan 8.230 nan 0.000 0.432 6 T N -4.295 110.217 114.554 -0.069 0.000 2.896 6 T HA -0.148 4.202 4.350 0.000 0.000 0.263 6 T C 1.499 176.167 174.700 -0.054 0.000 1.050 6 T CA 1.063 63.128 62.100 -0.057 0.000 1.140 6 T CB -0.269 68.563 68.868 -0.061 0.000 0.877 6 T HN 0.118 nan 8.240 nan 0.000 0.457 7 D N 2.134 122.500 120.400 -0.056 0.000 2.103 7 D HA -0.045 4.595 4.640 0.000 0.000 0.190 7 D C 2.454 178.728 176.300 -0.043 0.000 0.997 7 D CA 1.802 55.773 54.000 -0.047 0.000 0.833 7 D CB -0.718 40.054 40.800 -0.047 0.000 0.961 7 D HN 0.499 nan 8.370 nan 0.000 0.447 8 A N -0.056 122.737 122.820 -0.046 0.000 1.873 8 A HA -0.213 4.107 4.320 0.000 0.000 0.218 8 A C 2.529 180.092 177.584 -0.036 0.000 1.193 8 A CA 2.009 54.022 52.037 -0.041 0.000 0.629 8 A CB -1.024 17.947 19.000 -0.048 0.000 0.826 8 A HN 0.209 nan 8.150 nan 0.000 0.447 9 V N -0.676 119.215 119.914 -0.039 0.000 2.490 9 V HA -0.187 3.933 4.120 0.000 0.000 0.250 9 V C 2.747 178.816 176.094 -0.041 0.000 1.061 9 V CA 2.225 64.503 62.300 -0.038 0.000 1.064 9 V CB -0.536 31.265 31.823 -0.037 0.000 0.670 9 V HN 0.625 nan 8.190 nan 0.000 0.461 10 S N -0.315 115.361 115.700 -0.040 0.000 2.362 10 S HA -0.157 4.313 4.470 0.000 0.000 0.221 10 S C 2.173 176.752 174.600 -0.035 0.000 1.032 10 S CA 1.850 60.026 58.200 -0.039 0.000 0.973 10 S CB -0.278 62.899 63.200 -0.039 0.000 0.849 10 S HN 0.772 nan 8.310 nan 0.000 0.465 11 T N 2.274 116.810 114.554 -0.031 0.000 2.684 11 T HA -0.092 4.258 4.350 0.000 0.000 0.267 11 T C 2.022 176.706 174.700 -0.027 0.000 1.036 11 T CA 1.335 63.419 62.100 -0.025 0.000 1.148 11 T CB -0.840 68.016 68.868 -0.020 0.000 0.863 11 T HN 0.446 nan 8.240 nan 0.000 0.436 12 A N 1.854 124.656 122.820 -0.030 0.000 1.917 12 A HA -0.213 4.107 4.320 0.000 0.000 0.219 12 A C 2.190 179.744 177.584 -0.051 0.000 1.182 12 A CA 2.142 54.160 52.037 -0.032 0.000 0.633 12 A CB -0.929 18.052 19.000 -0.031 0.000 0.819 12 A HN 0.490 nan 8.150 nan 0.000 0.448 13 D N -0.471 119.895 120.400 -0.057 0.000 2.123 13 D HA -0.125 4.515 4.640 0.000 0.000 0.200 13 D C 2.312 178.579 176.300 -0.054 0.000 0.976 13 D CA 1.763 55.722 54.000 -0.068 0.000 0.831 13 D CB -0.127 40.635 40.800 -0.063 0.000 0.974 13 D HN 0.460 nan 8.370 nan 0.000 0.469 14 S N -0.780 114.896 115.700 -0.041 0.000 2.447 14 S HA -0.154 4.316 4.470 0.000 0.000 0.233 14 S C 1.450 176.033 174.600 -0.028 0.000 1.006 14 S CA 0.754 58.935 58.200 -0.032 0.000 0.957 14 S CB -0.316 62.868 63.200 -0.026 0.000 0.773 14 S HN 0.315 nan 8.310 nan 0.000 0.507 15 Q N 0.471 120.254 119.800 -0.028 0.000 2.188 15 Q HA 0.404 4.744 4.340 0.000 0.000 0.212 15 Q C 0.941 176.926 176.000 -0.025 0.000 0.846 15 Q CA 0.124 55.915 55.803 -0.020 0.000 0.989 15 Q CB 0.350 29.082 28.738 -0.011 0.000 1.114 15 Q HN 0.611 nan 8.270 nan 0.000 0.488 16 G N 2.637 111.411 108.800 -0.043 0.000 2.422 16 G HA2 -0.349 3.611 3.960 0.000 0.000 0.301 16 G HA3 -0.349 3.611 3.960 0.000 0.000 0.301 16 G C -0.227 174.634 174.900 -0.065 0.000 0.981 16 G CA 0.750 45.811 45.100 -0.064 0.000 0.994 16 G HN 0.418 nan 8.290 nan 0.000 0.514 17 R N -1.560 118.905 120.500 -0.059 0.000 2.803 17 R HA 0.761 5.101 4.340 0.000 0.000 0.276 17 R C -0.260 176.015 176.300 -0.040 0.000 0.978 17 R CA -1.302 54.792 56.100 -0.009 0.000 0.939 17 R CB 1.267 31.594 30.300 0.044 0.000 1.179 17 R HN -0.026 nan 8.270 nan 0.000 0.472 18 F N 1.106 121.049 119.950 -0.011 0.000 2.490 18 F HA 0.130 4.657 4.527 0.000 0.000 0.336 18 F C 0.895 176.686 175.800 -0.015 0.000 1.178 18 F CA -0.194 57.799 58.000 -0.012 0.000 1.301 18 F CB 0.526 39.520 39.000 -0.011 0.000 1.175 18 F HN 0.218 nan 8.300 nan 0.000 0.593 19 L N 2.334 123.669 121.223 0.187 0.000 2.455 19 L HA 0.113 4.453 4.340 0.000 0.000 0.272 19 L C 0.530 177.450 176.870 0.084 0.000 1.174 19 L CA -0.146 54.748 54.840 0.090 0.000 0.869 19 L CB 0.209 42.301 42.059 0.056 0.000 1.130 19 L HN 0.678 nan 8.230 nan 0.000 0.474 20 S N 0.994 116.721 115.700 0.046 0.000 2.730 20 S HA 0.203 4.673 4.470 0.000 0.000 0.284 20 S C 1.310 175.911 174.600 0.003 0.000 1.153 20 S CA -0.133 58.084 58.200 0.028 0.000 0.995 20 S CB 1.596 64.813 63.200 0.028 0.000 1.058 20 S HN 0.728 nan 8.310 nan 0.000 0.552 21 S N 0.890 116.592 115.700 0.002 0.000 2.407 21 S HA -0.172 4.298 4.470 0.000 0.000 0.235 21 S C 1.743 176.339 174.600 -0.008 0.000 1.036 21 S CA 2.065 60.262 58.200 -0.004 0.000 1.013 21 S CB -1.881 61.331 63.200 0.020 0.000 0.820 21 S HN 0.811 nan 8.310 nan 0.000 0.476 22 T N 2.475 117.030 114.554 0.003 0.000 2.597 22 T HA -0.169 4.181 4.350 0.000 0.000 0.267 22 T C 1.720 176.409 174.700 -0.018 0.000 1.053 22 T CA 2.154 64.255 62.100 0.002 0.000 1.165 22 T CB -0.681 68.189 68.868 0.005 0.000 0.863 22 T HN 0.612 nan 8.240 nan 0.000 0.427 23 E N 0.613 120.797 120.200 -0.026 0.000 2.153 23 E HA -0.026 4.324 4.350 0.000 0.000 0.194 23 E C 2.200 178.746 176.600 -0.090 0.000 0.988 23 E CA 0.593 56.967 56.400 -0.044 0.000 0.811 23 E CB -0.347 29.335 29.700 -0.030 0.000 0.746 23 E HN 0.473 nan 8.360 nan 0.000 0.466 24 I N 0.598 121.091 120.570 -0.129 0.000 2.179 24 I HA -0.314 3.856 4.170 0.000 0.000 0.242 24 I C 2.182 178.060 176.117 -0.397 0.000 1.088 24 I CA 1.459 62.582 61.300 -0.294 0.000 1.357 24 I CB -0.787 37.027 38.000 -0.310 0.000 1.051 24 I HN 0.217 nan 8.210 nan 0.000 0.409 25 Q N 0.418 120.131 119.800 -0.145 0.000 2.135 25 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 25 Q C 2.456 178.487 176.000 0.052 0.000 0.981 25 Q CA 1.465 57.303 55.803 0.058 0.000 0.856 25 Q CB -0.084 28.721 28.738 0.111 0.000 0.902 25 Q HN 0.363 nan 8.270 nan 0.000 0.425 26 V N 0.775 120.678 119.914 -0.017 0.000 2.287 26 V HA -0.329 3.791 4.120 0.000 0.000 0.248 26 V C 2.252 178.313 176.094 -0.056 0.000 1.053 26 V CA 1.912 64.195 62.300 -0.027 0.000 1.027 26 V CB -1.089 30.706 31.823 -0.048 0.000 0.646 26 V HN 0.447 nan 8.190 nan 0.000 0.447 27 A N -0.466 122.295 122.820 -0.098 0.000 1.940 27 A HA -0.210 4.110 4.320 0.000 0.000 0.219 27 A C 2.062 179.700 177.584 0.090 0.000 1.176 27 A CA 1.920 53.894 52.037 -0.105 0.000 0.631 27 A CB -0.689 18.324 19.000 0.023 0.000 0.814 27 A HN 0.435 nan 8.150 nan 0.000 0.446 28 F N 0.357 120.387 119.950 0.134 0.000 2.069 28 F HA -0.058 4.469 4.527 0.000 0.000 0.298 28 F C 2.708 178.561 175.800 0.087 0.000 1.113 28 F CA 0.654 58.747 58.000 0.155 0.000 1.214 28 F CB -1.408 37.647 39.000 0.092 0.000 0.978 28 F HN 0.264 nan 8.300 nan 0.000 0.474 29 G N -0.407 108.542 108.800 0.249 0.000 2.599 29 G HA2 -0.411 3.549 3.960 0.000 0.000 0.219 29 G HA3 -0.411 3.549 3.960 0.000 0.000 0.219 29 G C 1.798 176.723 174.900 0.041 0.000 1.193 29 G CA 1.518 46.682 45.100 0.106 0.000 0.778 29 G HN 0.257 nan 8.290 nan 0.000 0.589 30 R N 0.088 120.549 120.500 -0.065 0.000 2.080 30 R HA -0.023 4.317 4.340 0.000 0.000 0.236 30 R C 2.314 178.526 176.300 -0.145 0.000 1.137 30 R CA 1.665 57.648 56.100 -0.195 0.000 0.943 30 R CB -0.952 29.089 30.300 -0.431 0.000 0.846 30 R HN 0.356 nan 8.270 nan 0.000 0.431 31 F N 0.626 120.627 119.950 0.085 0.000 2.325 31 F HA 0.078 4.605 4.527 0.000 0.000 0.299 31 F C 2.514 178.355 175.800 0.067 0.000 1.090 31 F CA 0.967 59.014 58.000 0.078 0.000 1.392 31 F CB -0.436 38.626 39.000 0.105 0.000 1.053 31 F HN 0.028 nan 8.300 nan 0.000 0.521 32 R N 0.738 121.372 120.500 0.224 0.000 2.062 32 R HA -0.179 4.161 4.340 0.000 0.000 0.231 32 R C 2.192 178.543 176.300 0.084 0.000 1.136 32 R CA 1.675 57.850 56.100 0.126 0.000 0.948 32 R CB -0.748 29.604 30.300 0.087 0.000 0.845 32 R HN 0.244 nan 8.270 nan 0.000 0.430 33 Q N 0.304 120.141 119.800 0.063 0.000 2.135 33 Q HA -0.062 4.278 4.340 0.000 0.000 0.204 33 Q C 1.825 177.855 176.000 0.050 0.000 0.981 33 Q CA 2.125 57.952 55.803 0.040 0.000 0.856 33 Q CB -0.405 28.345 28.738 0.019 0.000 0.902 33 Q HN 0.403 nan 8.270 nan 0.000 0.425 34 A N 0.311 123.171 122.820 0.066 0.000 1.997 34 A HA -0.278 4.042 4.320 0.000 0.000 0.221 34 A C 2.266 179.894 177.584 0.073 0.000 1.172 34 A CA 2.700 54.782 52.037 0.076 0.000 0.645 34 A CB -1.295 17.777 19.000 0.120 0.000 0.813 34 A HN 0.518 nan 8.150 nan 0.000 0.454 35 K N -0.626 119.817 120.400 0.071 0.000 1.978 35 K HA 0.038 4.358 4.320 0.000 0.000 0.214 35 K C 2.529 179.155 176.600 0.042 0.000 1.049 35 K CA 2.418 58.738 56.287 0.055 0.000 0.939 35 K CB -1.648 30.880 32.500 0.046 0.000 0.721 35 K HN 1.097 nan 8.250 nan 0.000 0.441 36 A N 0.900 123.741 122.820 0.035 0.000 1.873 36 A HA 0.052 4.372 4.320 0.000 0.000 0.218 36 A C 2.868 180.470 177.584 0.030 0.000 1.193 36 A CA 2.486 54.538 52.037 0.024 0.000 0.629 36 A CB -1.491 17.517 19.000 0.014 0.000 0.826 36 A HN 0.850 nan 8.150 nan 0.000 0.447 37 G N -0.342 108.483 108.800 0.042 0.000 2.529 37 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 37 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 37 G C 1.578 176.511 174.900 0.056 0.000 1.177 37 G CA 1.284 46.420 45.100 0.060 0.000 0.773 37 G HN 0.458 nan 8.290 nan 0.000 0.573 38 L N 0.479 121.734 121.223 0.053 0.000 2.072 38 L HA 0.066 4.406 4.340 0.000 0.000 0.205 38 L C 3.436 180.331 176.870 0.042 0.000 1.079 38 L CA 0.796 55.667 54.840 0.052 0.000 0.752 38 L CB -0.474 41.618 42.059 0.055 0.000 0.906 38 L HN 0.302 nan 8.230 nan 0.000 0.436 39 A N 0.494 123.335 122.820 0.035 0.000 1.892 39 A HA -0.272 4.048 4.320 0.000 0.000 0.218 39 A C 2.559 180.156 177.584 0.022 0.000 1.188 39 A CA 2.058 54.111 52.037 0.027 0.000 0.631 39 A CB -0.886 18.126 19.000 0.021 0.000 0.822 39 A HN 0.404 nan 8.150 nan 0.000 0.447 40 A N -0.324 122.507 122.820 0.017 0.000 1.948 40 A HA 0.051 4.371 4.320 0.000 0.000 0.220 40 A C 2.490 180.083 177.584 0.016 0.000 1.177 40 A CA 2.456 54.494 52.037 0.002 0.000 0.636 40 A CB -1.003 17.994 19.000 -0.004 0.000 0.815 40 A HN 1.179 nan 8.150 nan 0.000 0.449 41 A N -0.168 122.673 122.820 0.035 0.000 1.930 41 A HA -0.150 4.170 4.320 0.000 0.000 0.217 41 A C 1.898 179.505 177.584 0.037 0.000 1.175 41 A CA 1.837 53.899 52.037 0.042 0.000 0.627 41 A CB -0.632 18.403 19.000 0.058 0.000 0.815 41 A HN 0.576 nan 8.150 nan 0.000 0.443 42 N N 0.499 119.220 118.700 0.036 0.000 2.084 42 N HA -0.060 4.680 4.740 0.000 0.000 0.190 42 N C 1.888 177.416 175.510 0.031 0.000 1.030 42 N CA 1.728 54.798 53.050 0.034 0.000 0.849 42 N CB -0.429 38.077 38.487 0.031 0.000 1.012 42 N HN 0.446 nan 8.380 nan 0.000 0.423 43 A N 0.923 123.760 122.820 0.028 0.000 1.865 43 A HA -0.111 4.209 4.320 0.000 0.000 0.217 43 A C 2.219 179.826 177.584 0.039 0.000 1.191 43 A CA 1.161 53.216 52.037 0.030 0.000 0.623 43 A CB -0.994 18.020 19.000 0.024 0.000 0.826 43 A HN 0.233 nan 8.150 nan 0.000 0.444 44 L N -0.666 120.580 121.223 0.037 0.000 2.013 44 L HA -0.229 4.111 4.340 0.000 0.000 0.212 44 L C 2.837 179.734 176.870 0.045 0.000 1.073 44 L CA 2.008 56.878 54.840 0.050 0.000 0.753 44 L CB -1.180 40.906 42.059 0.045 0.000 0.890 44 L HN 0.387 nan 8.230 nan 0.000 0.432 45 T N -0.922 113.653 114.554 0.035 0.000 2.759 45 T HA -0.199 4.151 4.350 0.000 0.000 0.269 45 T C 2.091 176.811 174.700 0.034 0.000 1.042 45 T CA 1.739 63.858 62.100 0.031 0.000 1.140 45 T CB -0.264 68.623 68.868 0.031 0.000 0.864 45 T HN 0.562 nan 8.240 nan 0.000 0.455 46 S N 1.532 117.253 115.700 0.035 0.000 2.414 46 S HA 0.206 4.676 4.470 0.000 0.000 0.227 46 S C 2.097 176.720 174.600 0.037 0.000 1.022 46 S CA 0.587 58.807 58.200 0.033 0.000 0.958 46 S CB -0.327 62.891 63.200 0.030 0.000 0.797 46 S HN 0.442 nan 8.310 nan 0.000 0.493 47 A N 0.951 123.797 122.820 0.045 0.000 2.261 47 A HA 0.702 5.022 4.320 0.000 0.000 0.208 47 A C 2.094 179.713 177.584 0.058 0.000 1.223 47 A CA 0.747 52.815 52.037 0.052 0.000 0.833 47 A CB -1.116 17.921 19.000 0.061 0.000 0.830 47 A HN 0.782 nan 8.150 nan 0.000 0.483 48 A N 0.864 123.714 122.820 0.050 0.000 1.884 48 A HA -0.265 4.055 4.320 0.000 0.000 0.219 48 A C 1.779 179.391 177.584 0.047 0.000 1.197 48 A CA 2.119 54.185 52.037 0.048 0.000 0.637 48 A CB -0.489 18.532 19.000 0.036 0.000 0.827 48 A HN 0.493 nan 8.150 nan 0.000 0.450 49 D N -0.216 120.207 120.400 0.039 0.000 2.084 49 D HA 0.008 4.648 4.640 0.000 0.000 0.196 49 D C 2.330 178.653 176.300 0.039 0.000 0.985 49 D CA 1.542 55.561 54.000 0.032 0.000 0.826 49 D CB -0.787 40.027 40.800 0.024 0.000 0.978 49 D HN 0.424 nan 8.370 nan 0.000 0.456 50 A N 1.281 124.130 122.820 0.049 0.000 1.884 50 A HA -0.210 4.110 4.320 0.000 0.000 0.219 50 A C 2.448 180.093 177.584 0.102 0.000 1.197 50 A CA 1.414 53.490 52.037 0.065 0.000 0.637 50 A CB -1.085 17.955 19.000 0.066 0.000 0.827 50 A HN 0.216 nan 8.150 nan 0.000 0.450 51 L N -0.754 120.540 121.223 0.118 0.000 1.990 51 L HA -0.245 4.095 4.340 0.000 0.000 0.213 51 L C 2.607 179.559 176.870 0.138 0.000 1.072 51 L CA 1.712 56.659 54.840 0.179 0.000 0.755 51 L CB -0.575 41.572 42.059 0.147 0.000 0.889 51 L HN 0.440 nan 8.230 nan 0.000 0.432 52 I N -1.147 119.463 120.570 0.066 0.000 2.090 52 I HA -0.298 3.872 4.170 0.000 0.000 0.236 52 I C 2.716 178.799 176.117 -0.057 0.000 1.064 52 I CA 1.239 62.546 61.300 0.012 0.000 1.324 52 I CB -0.429 37.578 38.000 0.012 0.000 1.044 52 I HN 0.155 nan 8.210 nan 0.000 0.399 53 S N 0.844 116.519 115.700 -0.041 0.000 2.393 53 S HA -0.270 4.200 4.470 0.000 0.000 0.235 53 S C 2.087 176.594 174.600 -0.156 0.000 1.061 53 S CA 1.900 60.059 58.200 -0.069 0.000 1.129 53 S CB -1.104 62.082 63.200 -0.024 0.000 1.011 53 S HN 0.693 nan 8.310 nan 0.000 0.436 54 G N 1.106 109.826 108.800 -0.133 0.000 2.529 54 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 54 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 54 G C 1.576 175.874 174.900 -1.003 0.000 1.177 54 G CA 1.374 46.287 45.100 -0.312 0.000 0.773 54 G HN 0.653 nan 8.290 nan 0.000 0.573 55 A N 1.242 123.572 122.820 -0.817 0.000 1.845 55 A HA 0.226 4.546 4.320 0.000 0.000 0.215 55 A C 2.911 180.157 177.584 -0.562 0.000 1.195 55 A CA 2.692 54.298 52.037 -0.718 0.000 0.616 55 A CB -1.167 17.744 19.000 -0.147 0.000 0.832 55 A HN 1.067 nan 8.150 nan 0.000 0.443 56 A N -1.103 121.437 122.820 -0.467 0.000 1.896 56 A HA -0.358 3.962 4.320 0.000 0.000 0.220 56 A C 2.157 179.171 177.584 -0.951 0.000 1.206 56 A CA 2.684 54.312 52.037 -0.681 0.000 0.647 56 A CB -0.807 17.927 19.000 -0.442 0.000 0.828 56 A HN 0.541 nan 8.150 nan 0.000 0.455 57 Q N -0.670 118.822 119.800 -0.514 0.000 2.061 57 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 57 Q C 2.213 178.028 176.000 -0.308 0.000 0.984 57 Q CA 2.382 58.027 55.803 -0.262 0.000 0.846 57 Q CB -0.768 27.874 28.738 -0.160 0.000 0.902 57 Q HN 0.636 nan 8.270 nan 0.000 0.421 58 A N -0.789 121.766 122.820 -0.442 0.000 1.948 58 A HA -0.189 4.131 4.320 0.000 0.000 0.220 58 A C 2.259 179.711 177.584 -0.220 0.000 1.177 58 A CA 1.887 53.730 52.037 -0.323 0.000 0.636 58 A CB -0.832 17.916 19.000 -0.419 0.000 0.815 58 A HN 0.275 nan 8.150 nan 0.000 0.449 59 V N -1.446 118.286 119.914 -0.305 0.000 2.323 59 V HA -0.229 3.891 4.120 0.000 0.000 0.244 59 V C 2.364 178.393 176.094 -0.109 0.000 1.041 59 V CA 1.764 63.963 62.300 -0.169 0.000 1.025 59 V CB -1.191 30.429 31.823 -0.339 0.000 0.656 59 V HN 0.631 nan 8.190 nan 0.000 0.451 60 Y N 1.340 121.533 120.300 -0.179 0.000 2.256 60 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 60 Y C 2.479 178.274 175.900 -0.174 0.000 1.155 60 Y CA 0.959 58.936 58.100 -0.204 0.000 1.203 60 Y CB -1.113 37.231 38.460 -0.194 0.000 0.980 60 Y HN 0.355 nan 8.280 nan 0.000 0.530 61 N N -0.964 117.723 118.700 -0.022 0.000 2.173 61 N HA -0.129 4.611 4.740 0.000 0.000 0.184 61 N C 2.179 177.600 175.510 -0.149 0.000 1.025 61 N CA 1.352 54.359 53.050 -0.071 0.000 0.852 61 N CB -0.802 37.642 38.487 -0.071 0.000 0.998 61 N HN 0.193 nan 8.380 nan 0.000 0.427 62 S N -0.374 115.179 115.700 -0.244 0.000 2.382 62 S HA -0.009 4.461 4.470 0.000 0.000 0.228 62 S C 0.064 174.206 174.600 -0.763 0.000 1.027 62 S CA 0.939 58.815 58.200 -0.540 0.000 0.991 62 S CB -0.123 62.663 63.200 -0.690 0.000 0.823 62 S HN 0.235 nan 8.310 nan 0.000 0.469 63 F N 1.551 121.426 119.950 -0.125 0.000 2.471 63 F HA 0.423 4.950 4.527 0.000 0.000 0.318 63 F C -1.755 173.793 175.800 -0.420 0.000 1.308 63 F CA -2.218 55.615 58.000 -0.279 0.000 1.162 63 F CB 1.266 39.968 39.000 -0.497 0.000 1.383 63 F HN 0.071 nan 8.300 nan 0.000 0.552 64 P HA -0.266 nan 4.420 nan 0.000 0.218 64 P C 1.526 178.750 177.300 -0.128 0.000 1.146 64 P CA 1.741 64.790 63.100 -0.085 0.000 0.813 64 P CB -0.241 31.447 31.700 -0.020 0.000 0.778 65 Y N 0.719 121.007 120.300 -0.021 0.000 2.256 65 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 65 Y C 2.266 178.035 175.900 -0.219 0.000 1.155 65 Y CA 1.636 59.670 58.100 -0.111 0.000 1.203 65 Y CB -2.698 35.710 38.460 -0.088 0.000 0.980 65 Y HN -0.013 nan 8.280 nan 0.000 0.530 66 T N -2.326 111.843 114.554 -0.643 0.000 2.977 66 T HA -0.183 4.167 4.350 0.000 0.000 0.271 66 T C 1.516 176.027 174.700 -0.315 0.000 1.105 66 T CA 1.495 63.286 62.100 -0.516 0.000 1.116 66 T CB -1.050 67.356 68.868 -0.771 0.000 0.878 66 T HN 0.680 nan 8.240 nan 0.000 0.509 67 T N -1.506 112.861 114.554 -0.311 0.000 3.044 67 T HA 0.120 4.470 4.350 0.000 0.000 0.250 67 T C 2.082 176.655 174.700 -0.212 0.000 1.081 67 T CA 0.364 62.268 62.100 -0.326 0.000 1.040 67 T CB -0.678 67.950 68.868 -0.400 0.000 0.962 67 T HN 0.757 nan 8.240 nan 0.000 0.506 68 C N -0.589 118.607 119.300 -0.172 0.000 3.123 68 C HA 0.557 5.017 4.460 0.000 0.000 0.399 68 C C 1.123 176.044 174.990 -0.116 0.000 1.320 68 C CA -1.026 57.920 59.018 -0.121 0.000 1.949 68 C CB -1.128 26.559 27.740 -0.088 0.000 2.692 68 C HN 0.391 nan 8.230 nan 0.000 0.623 69 M N 3.007 122.486 119.600 -0.202 0.000 2.260 69 M HA 0.089 4.569 4.480 0.000 0.000 0.348 69 M C 0.164 176.432 176.300 -0.054 0.000 1.342 69 M CA 1.019 56.172 55.300 -0.246 0.000 1.040 69 M CB 0.502 32.662 32.600 -0.733 0.000 1.810 69 M HN 0.428 nan 8.290 nan 0.000 0.453 70 Q N 2.279 122.095 119.800 0.027 0.000 2.421 70 Q HA 0.488 4.828 4.340 0.000 0.000 0.255 70 Q C 0.382 176.507 176.000 0.209 0.000 1.013 70 Q CA 0.690 56.548 55.803 0.091 0.000 0.895 70 Q CB 0.959 29.735 28.738 0.062 0.000 1.271 70 Q HN 0.969 nan 8.270 nan 0.000 0.460 71 G N 2.072 110.976 108.800 0.173 0.000 2.663 71 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 71 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 71 G C -2.324 172.687 174.900 0.186 0.000 1.288 71 G CA -0.468 44.739 45.100 0.179 0.000 0.836 71 G HN 0.454 nan 8.290 nan 0.000 0.584 72 P HA 0.048 nan 4.420 nan 0.000 0.230 72 P C 1.482 178.833 177.300 0.085 0.000 1.168 72 P CA 1.126 64.287 63.100 0.101 0.000 0.793 72 P CB -0.028 31.734 31.700 0.104 0.000 0.851 73 N N -1.123 117.589 118.700 0.019 0.000 2.550 73 N HA -0.114 4.626 4.740 0.000 0.000 0.186 73 N C 0.001 175.467 175.510 -0.072 0.000 1.110 73 N CA 0.637 53.665 53.050 -0.037 0.000 0.912 73 N CB -0.666 37.730 38.487 -0.152 0.000 0.968 73 N HN 0.156 nan 8.380 nan 0.000 0.448 74 Y N -0.044 120.336 120.300 0.133 0.000 2.602 74 Y HA 0.635 5.185 4.550 -0.000 0.000 0.330 74 Y C 0.372 176.239 175.900 -0.055 0.000 1.114 74 Y CA -1.641 56.466 58.100 0.013 0.000 1.182 74 Y CB 1.366 39.851 38.460 0.041 0.000 1.305 74 Y HN 0.039 nan 8.280 nan 0.000 0.502 75 A N 0.242 123.087 122.820 0.041 0.000 3.219 75 A HA 0.627 4.947 4.320 0.000 0.000 0.314 75 A C 0.854 178.347 177.584 -0.151 0.000 1.081 75 A CA 0.228 52.222 52.037 -0.071 0.000 0.995 75 A CB -0.878 18.058 19.000 -0.106 0.000 1.067 75 A HN 0.801 nan 8.150 nan 0.000 0.533 76 A N 0.360 123.136 122.820 -0.073 0.000 1.935 76 A HA 0.179 4.499 4.320 0.000 0.000 0.214 76 A C 1.095 178.625 177.584 -0.091 0.000 1.178 76 A CA 1.220 53.197 52.037 -0.100 0.000 0.640 76 A CB -0.193 18.774 19.000 -0.055 0.000 0.825 76 A HN 0.654 nan 8.150 nan 0.000 0.447 77 D N -2.001 118.368 120.400 -0.052 0.000 2.466 77 D HA 0.274 4.914 4.640 0.000 0.000 0.262 77 D C 0.859 177.125 176.300 -0.057 0.000 1.177 77 D CA -0.393 53.580 54.000 -0.046 0.000 1.035 77 D CB 0.245 41.035 40.800 -0.016 0.000 1.105 77 D HN -0.019 nan 8.370 nan 0.000 0.551 78 Q N -0.126 119.649 119.800 -0.042 0.000 2.016 78 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 78 Q C 2.120 178.106 176.000 -0.025 0.000 0.978 78 Q CA 1.848 57.628 55.803 -0.038 0.000 0.833 78 Q CB -0.349 28.372 28.738 -0.028 0.000 0.895 78 Q HN 0.560 nan 8.270 nan 0.000 0.427 79 R N -0.629 119.862 120.500 -0.014 0.000 2.159 79 R HA -0.216 4.124 4.340 0.000 0.000 0.252 79 R C 2.008 178.306 176.300 -0.003 0.000 1.144 79 R CA 2.011 58.108 56.100 -0.005 0.000 0.961 79 R CB -1.018 29.285 30.300 0.005 0.000 0.877 79 R HN 0.468 nan 8.270 nan 0.000 0.444 80 G N 0.567 109.366 108.800 -0.002 0.000 2.414 80 G HA2 -0.269 3.691 3.960 0.000 0.000 0.215 80 G HA3 -0.269 3.691 3.960 0.000 0.000 0.215 80 G C 1.444 176.347 174.900 0.004 0.000 1.188 80 G CA 0.924 46.026 45.100 0.005 0.000 0.783 80 G HN 0.269 nan 8.290 nan 0.000 0.537 81 K N 0.400 120.790 120.400 -0.017 0.000 2.113 81 K HA -0.087 4.233 4.320 0.000 0.000 0.208 81 K C 2.148 178.771 176.600 0.037 0.000 1.047 81 K CA 1.550 57.852 56.287 0.026 0.000 0.928 81 K CB -0.188 32.288 32.500 -0.041 0.000 0.716 81 K HN 0.202 nan 8.250 nan 0.000 0.446 82 D N 0.091 120.492 120.400 0.002 0.000 2.078 82 D HA -0.126 4.514 4.640 0.000 0.000 0.193 82 D C 1.705 177.990 176.300 -0.027 0.000 0.990 82 D CA 1.116 55.109 54.000 -0.012 0.000 0.827 82 D CB -0.023 40.767 40.800 -0.016 0.000 0.975 82 D HN 0.062 nan 8.370 nan 0.000 0.451 83 K N 0.282 120.669 120.400 -0.022 0.000 2.059 83 K HA -0.185 4.135 4.320 0.000 0.000 0.212 83 K C 2.376 178.962 176.600 -0.023 0.000 1.050 83 K CA 0.958 57.227 56.287 -0.031 0.000 0.927 83 K CB -0.967 31.528 32.500 -0.009 0.000 0.714 83 K HN 0.258 nan 8.250 nan 0.000 0.447 84 C N 0.899 120.202 119.300 0.005 0.000 2.432 84 C HA -0.092 4.368 4.460 0.000 0.000 0.277 84 C C 2.924 177.891 174.990 -0.038 0.000 1.249 84 C CA 1.096 60.110 59.018 -0.006 0.000 1.725 84 C CB -1.009 26.727 27.740 -0.007 0.000 2.028 84 C HN 0.544 nan 8.230 nan 0.000 0.477 85 A N 0.632 123.427 122.820 -0.042 0.000 1.859 85 A HA -0.261 4.059 4.320 0.000 0.000 0.217 85 A C 2.360 179.883 177.584 -0.102 0.000 1.198 85 A CA 2.092 54.092 52.037 -0.062 0.000 0.629 85 A CB -1.028 17.947 19.000 -0.041 0.000 0.830 85 A HN 0.727 nan 8.150 nan 0.000 0.446 86 R N -0.490 119.913 120.500 -0.161 0.000 2.159 86 R HA -0.284 4.056 4.340 0.000 0.000 0.249 86 R C 1.697 177.648 176.300 -0.581 0.000 1.136 86 R CA 2.513 58.394 56.100 -0.366 0.000 0.951 86 R CB -0.635 29.447 30.300 -0.362 0.000 0.876 86 R HN 0.579 nan 8.270 nan 0.000 0.440 87 D N 0.069 120.306 120.400 -0.272 0.000 2.084 87 D HA -0.135 4.505 4.640 0.000 0.000 0.194 87 D C 1.984 178.458 176.300 0.290 0.000 0.990 87 D CA 1.478 55.494 54.000 0.027 0.000 0.826 87 D CB -0.334 40.700 40.800 0.389 0.000 0.971 87 D HN 0.329 nan 8.370 nan 0.000 0.453 88 I N 0.985 121.689 120.570 0.224 0.000 2.151 88 I HA -0.218 3.952 4.170 0.000 0.000 0.243 88 I C 2.554 178.797 176.117 0.209 0.000 1.080 88 I CA 1.562 62.998 61.300 0.226 0.000 1.339 88 I CB -1.153 36.879 38.000 0.053 0.000 1.039 88 I HN 0.035 nan 8.210 nan 0.000 0.409 89 G N 0.588 109.434 108.800 0.077 0.000 2.476 89 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 89 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 89 G C 1.496 176.508 174.900 0.185 0.000 1.164 89 G CA 0.780 45.923 45.100 0.071 0.000 0.768 89 G HN 0.203 nan 8.290 nan 0.000 0.560 90 Y N 0.202 120.541 120.300 0.064 0.000 2.040 90 Y HA -0.185 4.365 4.550 -0.000 0.000 0.275 90 Y C 2.709 178.592 175.900 -0.027 0.000 1.171 90 Y CA 0.805 58.897 58.100 -0.013 0.000 1.123 90 Y CB -1.491 36.941 38.460 -0.046 0.000 0.963 90 Y HN 0.293 nan 8.280 nan 0.000 0.493 91 Y N -0.867 119.550 120.300 0.194 0.000 2.114 91 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 91 Y C 2.562 178.510 175.900 0.081 0.000 1.165 91 Y CA 1.591 59.766 58.100 0.126 0.000 1.148 91 Y CB -1.022 37.523 38.460 0.142 0.000 0.972 91 Y HN 0.094 nan 8.280 nan 0.000 0.504 92 L N 0.288 121.654 121.223 0.238 0.000 2.012 92 L HA -0.210 4.130 4.340 0.000 0.000 0.210 92 L C 2.547 179.418 176.870 0.002 0.000 1.073 92 L CA 1.796 56.713 54.840 0.128 0.000 0.748 92 L CB -0.661 41.465 42.059 0.110 0.000 0.891 92 L HN 0.095 nan 8.230 nan 0.000 0.431 93 R N -1.342 119.117 120.500 -0.068 0.000 2.094 93 R HA -0.218 4.122 4.340 0.000 0.000 0.239 93 R C 2.217 178.185 176.300 -0.553 0.000 1.137 93 R CA 2.138 58.044 56.100 -0.323 0.000 0.943 93 R CB -0.217 29.896 30.300 -0.312 0.000 0.850 93 R HN 0.264 nan 8.270 nan 0.000 0.433 94 M N -0.007 119.415 119.600 -0.297 0.000 2.108 94 M HA -0.178 4.302 4.480 0.000 0.000 0.257 94 M C 2.299 178.556 176.300 -0.071 0.000 1.071 94 M CA 1.453 56.682 55.300 -0.119 0.000 1.093 94 M CB -0.981 31.608 32.600 -0.018 0.000 1.345 94 M HN 0.110 nan 8.290 nan 0.000 0.403 95 V N 0.500 120.403 119.914 -0.019 0.000 2.332 95 V HA -0.281 3.839 4.120 0.000 0.000 0.248 95 V C 2.693 178.772 176.094 -0.025 0.000 1.055 95 V CA 2.294 64.607 62.300 0.022 0.000 1.038 95 V CB -1.573 30.331 31.823 0.136 0.000 0.651 95 V HN 0.671 nan 8.190 nan 0.000 0.450 96 T N -1.845 112.677 114.554 -0.054 0.000 2.708 96 T HA -0.279 4.071 4.350 0.000 0.000 0.266 96 T C 1.887 176.623 174.700 0.060 0.000 1.037 96 T CA 1.829 63.920 62.100 -0.015 0.000 1.146 96 T CB -0.606 68.236 68.868 -0.042 0.000 0.865 96 T HN 0.369 nan 8.240 nan 0.000 0.435 97 Y N 1.461 121.739 120.300 -0.036 0.000 2.114 97 Y HA -0.112 4.438 4.550 -0.000 0.000 0.282 97 Y C 3.324 179.137 175.900 -0.145 0.000 1.165 97 Y CA -0.146 57.922 58.100 -0.053 0.000 1.148 97 Y CB -1.603 36.852 38.460 -0.010 0.000 0.972 97 Y HN 0.370 nan 8.280 nan 0.000 0.504 98 C N -0.098 119.132 119.300 -0.117 0.000 2.393 98 C HA -0.231 4.229 4.460 0.000 0.000 0.276 98 C C 2.940 177.701 174.990 -0.381 0.000 1.215 98 C CA 1.096 59.785 59.018 -0.549 0.000 1.743 98 C CB -1.559 25.377 27.740 -1.341 0.000 2.044 98 C HN 0.490 nan 8.230 nan 0.000 0.464 99 L N 0.371 121.515 121.223 -0.132 0.000 2.046 99 L HA -0.164 4.176 4.340 0.000 0.000 0.208 99 L C 2.492 179.402 176.870 0.067 0.000 1.077 99 L CA 1.507 56.414 54.840 0.112 0.000 0.747 99 L CB -0.558 41.584 42.059 0.138 0.000 0.896 99 L HN 0.379 nan 8.230 nan 0.000 0.432 100 I N -0.141 120.457 120.570 0.047 0.000 2.226 100 I HA -0.257 3.913 4.170 0.000 0.000 0.245 100 I C 2.589 178.712 176.117 0.011 0.000 1.100 100 I CA 1.355 62.683 61.300 0.046 0.000 1.374 100 I CB -0.619 37.425 38.000 0.072 0.000 1.057 100 I HN 0.222 nan 8.210 nan 0.000 0.413 101 A N 0.279 123.085 122.820 -0.023 0.000 2.123 101 A HA 0.240 4.560 4.320 0.000 0.000 0.214 101 A C 1.956 179.508 177.584 -0.053 0.000 1.152 101 A CA 0.910 52.915 52.037 -0.053 0.000 0.728 101 A CB -0.546 18.403 19.000 -0.086 0.000 0.814 101 A HN 0.569 nan 8.150 nan 0.000 0.464 102 G N -2.314 106.478 108.800 -0.014 0.000 2.153 102 G HA2 0.116 4.076 3.960 0.000 0.000 0.252 102 G HA3 0.116 4.076 3.960 0.000 0.000 0.252 102 G C 0.635 175.564 174.900 0.047 0.000 0.994 102 G CA 0.595 45.714 45.100 0.032 0.000 0.698 102 G HN 1.762 nan 8.290 nan 0.000 0.521 103 G N -2.542 106.246 108.800 -0.021 0.000 2.645 103 G HA2 0.698 4.658 3.960 0.000 0.000 0.292 103 G HA3 0.698 4.658 3.960 0.000 0.000 0.292 103 G C 0.713 175.491 174.900 -0.204 0.000 1.415 103 G CA 0.801 45.886 45.100 -0.025 0.000 0.785 103 G HN 1.138 nan 8.290 nan 0.000 0.483 104 T N -2.081 112.371 114.554 -0.171 0.000 3.072 104 T HA 0.107 4.457 4.350 0.000 0.000 0.266 104 T C 2.375 176.964 174.700 -0.184 0.000 1.127 104 T CA 1.697 63.627 62.100 -0.283 0.000 1.107 104 T CB -0.280 68.240 68.868 -0.580 0.000 0.910 104 T HN 1.103 nan 8.240 nan 0.000 0.513 105 G N 3.051 111.750 108.800 -0.168 0.000 2.649 105 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 105 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 105 G C -0.542 174.222 174.900 -0.226 0.000 1.189 105 G CA 1.142 46.143 45.100 -0.166 0.000 0.777 105 G HN 0.503 nan 8.290 nan 0.000 0.602 106 P HA 0.023 nan 4.420 nan 0.000 0.221 106 P C 1.962 179.158 177.300 -0.174 0.000 1.150 106 P CA 0.848 63.762 63.100 -0.311 0.000 0.800 106 P CB -0.049 31.623 31.700 -0.048 0.000 0.787 107 M N -0.598 118.963 119.600 -0.066 0.000 2.156 107 M HA -0.124 4.356 4.480 0.000 0.000 0.264 107 M C 1.221 177.516 176.300 -0.009 0.000 1.067 107 M CA 1.771 57.076 55.300 0.009 0.000 1.131 107 M CB -0.389 32.252 32.600 0.068 0.000 1.368 107 M HN -0.181 nan 8.290 nan 0.000 0.416 108 D N 0.321 120.715 120.400 -0.011 0.000 2.104 108 D HA -0.229 4.411 4.640 0.000 0.000 0.194 108 D C 1.740 177.983 176.300 -0.095 0.000 0.994 108 D CA 1.561 55.559 54.000 -0.002 0.000 0.830 108 D CB -0.264 40.540 40.800 0.006 0.000 0.959 108 D HN 0.543 nan 8.370 nan 0.000 0.452 109 E N -1.197 118.860 120.200 -0.239 0.000 2.170 109 E HA -0.101 4.249 4.350 0.000 0.000 0.191 109 E C 1.538 178.017 176.600 -0.201 0.000 0.981 109 E CA 0.331 56.557 56.400 -0.290 0.000 0.830 109 E CB 0.203 29.613 29.700 -0.483 0.000 0.775 109 E HN 0.254 nan 8.360 nan 0.000 0.470 110 Y N -0.479 119.786 120.300 -0.059 0.000 2.436 110 Y HA 0.121 4.671 4.550 -0.000 0.000 0.288 110 Y C 1.792 177.615 175.900 -0.128 0.000 1.112 110 Y CA 0.377 58.423 58.100 -0.089 0.000 1.220 110 Y CB 0.070 38.483 38.460 -0.078 0.000 1.073 110 Y HN 0.075 nan 8.280 nan 0.000 0.552 111 L N -2.014 119.211 121.223 0.005 0.000 2.666 111 L HA 0.189 4.529 4.340 0.000 0.000 0.184 111 L C 1.737 178.548 176.870 -0.099 0.000 1.092 111 L CA 0.446 55.220 54.840 -0.110 0.000 0.857 111 L CB -0.333 41.580 42.059 -0.244 0.000 1.281 111 L HN -0.095 nan 8.230 nan 0.000 0.489 112 I N 1.690 122.221 120.570 -0.065 0.000 2.179 112 I HA -0.164 4.006 4.170 0.000 0.000 0.242 112 I C 1.351 177.447 176.117 -0.036 0.000 1.088 112 I CA 0.995 62.268 61.300 -0.045 0.000 1.357 112 I CB -0.325 37.667 38.000 -0.013 0.000 1.051 112 I HN 0.285 nan 8.210 nan 0.000 0.409 113 A N 0.818 123.621 122.820 -0.028 0.000 2.476 113 A HA 0.420 4.739 4.320 0.000 0.000 0.275 113 A C 1.211 178.784 177.584 -0.018 0.000 1.133 113 A CA 0.596 52.620 52.037 -0.022 0.000 0.797 113 A CB -0.847 18.139 19.000 -0.023 0.000 1.081 113 A HN 0.763 nan 8.150 nan 0.000 0.510 114 G N 2.088 110.879 108.800 -0.015 0.000 2.179 114 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 114 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 114 G C 0.839 175.735 174.900 -0.006 0.000 0.990 114 G CA 0.427 45.523 45.100 -0.006 0.000 0.646 114 G HN 0.910 nan 8.290 nan 0.000 0.517 115 I N 1.830 122.387 120.570 -0.022 0.000 2.179 115 I HA 0.002 4.172 4.170 0.000 0.000 0.242 115 I C 2.291 178.400 176.117 -0.014 0.000 1.088 115 I CA 2.429 63.712 61.300 -0.029 0.000 1.357 115 I CB -0.307 37.663 38.000 -0.050 0.000 1.051 115 I HN 0.231 nan 8.210 nan 0.000 0.409 116 D N 0.549 120.939 120.400 -0.017 0.000 2.204 116 D HA -0.286 4.354 4.640 0.000 0.000 0.189 116 D C 2.125 178.424 176.300 -0.002 0.000 1.006 116 D CA 2.016 56.007 54.000 -0.014 0.000 0.855 116 D CB -0.387 40.403 40.800 -0.016 0.000 0.946 116 D HN 0.469 nan 8.370 nan 0.000 0.448 117 E N -0.193 120.012 120.200 0.007 0.000 2.106 117 E HA -0.093 4.257 4.350 0.000 0.000 0.192 117 E C 2.313 178.946 176.600 0.055 0.000 0.984 117 E CA 0.451 56.861 56.400 0.017 0.000 0.806 117 E CB -0.019 29.691 29.700 0.016 0.000 0.750 117 E HN 0.067 nan 8.360 nan 0.000 0.458 118 V N 1.823 121.787 119.914 0.084 0.000 2.261 118 V HA -0.291 3.829 4.120 0.000 0.000 0.246 118 V C 1.766 177.990 176.094 0.217 0.000 1.047 118 V CA 1.892 64.304 62.300 0.187 0.000 1.015 118 V CB -0.525 31.372 31.823 0.123 0.000 0.642 118 V HN 0.305 nan 8.190 nan 0.000 0.446 119 N N -0.167 118.592 118.700 0.098 0.000 2.120 119 N HA -0.138 4.602 4.740 0.000 0.000 0.188 119 N C 1.968 177.497 175.510 0.032 0.000 1.024 119 N CA 1.231 54.319 53.050 0.064 0.000 0.852 119 N CB -0.414 38.072 38.487 -0.001 0.000 1.003 119 N HN 0.398 nan 8.380 nan 0.000 0.424 120 R N 0.353 120.860 120.500 0.011 0.000 2.062 120 R HA -0.027 4.313 4.340 0.000 0.000 0.231 120 R C 1.820 178.100 176.300 -0.033 0.000 1.136 120 R CA 1.511 57.599 56.100 -0.021 0.000 0.948 120 R CB -0.372 29.912 30.300 -0.027 0.000 0.845 120 R HN 0.186 nan 8.270 nan 0.000 0.430 121 T N 0.247 114.777 114.554 -0.039 0.000 2.684 121 T HA -0.141 4.209 4.350 0.000 0.000 0.267 121 T C 1.167 175.703 174.700 -0.273 0.000 1.036 121 T CA 1.456 63.450 62.100 -0.176 0.000 1.148 121 T CB -0.195 68.522 68.868 -0.252 0.000 0.863 121 T HN 0.164 nan 8.240 nan 0.000 0.436 122 F N 0.854 120.797 119.950 -0.011 0.000 2.732 122 F HA 0.298 4.825 4.527 0.000 0.000 0.303 122 F C 0.809 176.591 175.800 -0.030 0.000 1.110 122 F CA -0.278 57.719 58.000 -0.004 0.000 1.355 122 F CB -0.330 38.685 39.000 0.025 0.000 1.081 122 F HN 0.089 nan 8.300 nan 0.000 0.565 123 E N 1.229 121.468 120.200 0.066 0.000 2.246 123 E HA -0.203 4.147 4.350 0.000 0.000 0.211 123 E C -0.865 175.680 176.600 -0.092 0.000 1.278 123 E CA -0.007 56.371 56.400 -0.036 0.000 0.694 123 E CB -1.363 28.305 29.700 -0.055 0.000 1.166 123 E HN 0.345 nan 8.360 nan 0.000 0.370 124 L N 0.219 121.386 121.223 -0.093 0.000 2.325 124 L HA 0.463 4.803 4.340 0.000 0.000 0.278 124 L C 0.588 177.102 176.870 -0.592 0.000 1.023 124 L CA -0.763 53.935 54.840 -0.236 0.000 0.811 124 L CB 1.895 44.052 42.059 0.162 0.000 1.249 124 L HN 0.018 nan 8.230 nan 0.000 0.431 125 S N 2.067 116.835 115.700 -1.553 0.000 2.489 125 S HA 0.304 4.774 4.470 0.000 0.000 0.277 125 S C -1.680 172.592 174.600 -0.547 0.000 1.230 125 S CA -1.445 55.983 58.200 -1.288 0.000 1.053 125 S CB 1.221 63.274 63.200 -1.911 0.000 0.955 125 S HN 0.350 nan 8.310 nan 0.000 0.488 126 P HA -0.088 nan 4.420 nan 0.000 0.216 126 P C 1.454 178.741 177.300 -0.022 0.000 1.153 126 P CA 1.096 64.181 63.100 -0.024 0.000 0.858 126 P CB 0.067 31.737 31.700 -0.049 0.000 0.789 127 S N -1.649 113.959 115.700 -0.153 0.000 2.374 127 S HA -0.195 4.275 4.470 0.000 0.000 0.227 127 S C 1.584 176.177 174.600 -0.012 0.000 1.037 127 S CA 1.180 59.346 58.200 -0.056 0.000 1.024 127 S CB -1.065 62.108 63.200 -0.046 0.000 0.861 127 S HN 0.194 nan 8.310 nan 0.000 0.456 128 W N 1.015 122.046 121.300 -0.448 0.000 2.315 128 W HA -0.120 4.540 4.660 -0.000 0.000 0.323 128 W C 2.150 178.489 176.519 -0.301 0.000 1.233 128 W CA 0.483 57.520 57.345 -0.514 0.000 1.267 128 W CB -1.814 27.263 29.460 -0.638 0.000 1.160 128 W HN 0.396 nan 8.180 nan 0.000 0.474 129 Y N -0.203 120.144 120.300 0.079 0.000 2.274 129 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 129 Y C 2.518 178.345 175.900 -0.121 0.000 1.145 129 Y CA 1.345 59.378 58.100 -0.112 0.000 1.203 129 Y CB -1.243 37.077 38.460 -0.233 0.000 0.984 129 Y HN -0.133 nan 8.280 nan 0.000 0.533 130 I N -0.196 120.448 120.570 0.123 0.000 2.163 130 I HA -0.311 3.859 4.170 0.000 0.000 0.243 130 I C 2.497 178.679 176.117 0.109 0.000 1.085 130 I CA 1.652 63.009 61.300 0.094 0.000 1.347 130 I CB -0.243 37.822 38.000 0.107 0.000 1.044 130 I HN 0.154 nan 8.210 nan 0.000 0.408 131 E N 1.207 121.509 120.200 0.169 0.000 2.049 131 E HA -0.268 4.082 4.350 0.000 0.000 0.198 131 E C 2.130 178.789 176.600 0.098 0.000 1.007 131 E CA 1.943 58.442 56.400 0.165 0.000 0.809 131 E CB -0.329 29.540 29.700 0.281 0.000 0.749 131 E HN 0.429 nan 8.360 nan 0.000 0.450 132 A N 0.465 123.303 122.820 0.031 0.000 1.884 132 A HA -0.246 4.074 4.320 0.000 0.000 0.219 132 A C 2.377 180.007 177.584 0.077 0.000 1.197 132 A CA 2.112 54.144 52.037 -0.008 0.000 0.637 132 A CB -1.069 17.886 19.000 -0.076 0.000 0.827 132 A HN 0.350 nan 8.150 nan 0.000 0.450 133 L N -1.011 120.238 121.223 0.043 0.000 2.017 133 L HA -0.218 4.122 4.340 0.000 0.000 0.208 133 L C 2.594 179.528 176.870 0.106 0.000 1.073 133 L CA 1.926 56.812 54.840 0.077 0.000 0.745 133 L CB -0.588 41.501 42.059 0.050 0.000 0.894 133 L HN 0.328 nan 8.230 nan 0.000 0.432 134 K N -0.684 119.776 120.400 0.099 0.000 2.113 134 K HA -0.271 4.049 4.320 0.000 0.000 0.208 134 K C 2.169 178.811 176.600 0.070 0.000 1.047 134 K CA 2.074 58.411 56.287 0.083 0.000 0.928 134 K CB -0.370 32.180 32.500 0.084 0.000 0.716 134 K HN 0.238 nan 8.250 nan 0.000 0.446 135 Y N 1.428 121.719 120.300 -0.016 0.000 2.109 135 Y HA -0.200 4.350 4.550 0.000 0.000 0.285 135 Y C 1.957 177.832 175.900 -0.043 0.000 1.131 135 Y CA 1.444 59.522 58.100 -0.037 0.000 1.121 135 Y CB -0.282 38.153 38.460 -0.042 0.000 0.987 135 Y HN -0.079 nan 8.280 nan 0.000 0.495 136 I N 0.577 121.235 120.570 0.147 0.000 2.185 136 I HA -0.435 3.735 4.170 0.000 0.000 0.246 136 I C 2.492 178.542 176.117 -0.111 0.000 1.088 136 I CA 1.924 63.263 61.300 0.064 0.000 1.347 136 I CB -0.488 37.620 38.000 0.180 0.000 1.041 136 I HN 0.256 nan 8.210 nan 0.000 0.415 137 K N 0.613 120.970 120.400 -0.072 0.000 2.020 137 K HA -0.178 4.142 4.320 0.000 0.000 0.212 137 K C 1.832 178.139 176.600 -0.489 0.000 1.050 137 K CA 1.751 57.947 56.287 -0.152 0.000 0.929 137 K CB -0.258 32.228 32.500 -0.023 0.000 0.714 137 K HN 0.359 nan 8.250 nan 0.000 0.443 138 A N 0.498 123.093 122.820 -0.374 0.000 2.276 138 A HA 0.024 4.344 4.320 0.000 0.000 0.212 138 A C 0.782 178.080 177.584 -0.477 0.000 1.230 138 A CA 0.553 52.364 52.037 -0.377 0.000 0.844 138 A CB -0.076 18.765 19.000 -0.264 0.000 0.860 138 A HN 0.310 nan 8.150 nan 0.000 0.486 139 N N -1.659 116.687 118.700 -0.590 0.000 1.952 139 N HA -0.025 4.715 4.740 0.000 0.000 0.228 139 N C 0.916 176.273 175.510 -0.255 0.000 1.398 139 N CA 0.727 53.499 53.050 -0.463 0.000 0.817 139 N CB 0.075 38.137 38.487 -0.709 0.000 1.101 139 N HN 0.756 nan 8.380 nan 0.000 0.498 140 H N 0.497 119.512 119.070 -0.092 0.000 2.457 140 H HA 0.184 4.740 4.556 0.000 0.000 0.294 140 H C 1.277 176.590 175.328 -0.025 0.000 1.064 140 H CA 1.237 57.267 56.048 -0.031 0.000 1.330 140 H CB -0.739 29.022 29.762 -0.002 0.000 1.395 140 H HN 0.089 nan 8.280 nan 0.000 0.541 141 G N 0.778 109.664 108.800 0.144 0.000 2.350 141 G HA2 -0.273 3.687 3.960 0.000 0.000 0.298 141 G HA3 -0.273 3.687 3.960 0.000 0.000 0.298 141 G C -0.291 174.732 174.900 0.205 0.000 1.037 141 G CA 0.469 45.648 45.100 0.132 0.000 1.074 141 G HN 0.479 nan 8.290 nan 0.000 0.511 142 L N -0.253 121.179 121.223 0.349 0.000 2.360 142 L HA 0.762 5.102 4.340 0.000 0.000 0.271 142 L C 0.933 177.846 176.870 0.072 0.000 1.057 142 L CA -0.539 54.360 54.840 0.097 0.000 0.803 142 L CB 1.602 43.586 42.059 -0.125 0.000 1.207 142 L HN 0.392 nan 8.230 nan 0.000 0.445 143 A N 1.260 124.098 122.820 0.030 0.000 2.295 143 A HA 0.705 5.025 4.320 0.000 0.000 0.318 143 A C 0.701 178.290 177.584 0.008 0.000 1.134 143 A CA 0.264 52.315 52.037 0.023 0.000 0.827 143 A CB 0.719 19.730 19.000 0.017 0.000 1.136 143 A HN 0.951 nan 8.150 nan 0.000 0.493 144 G N 1.301 110.107 108.800 0.010 0.000 2.660 144 G HA2 -0.382 3.578 3.960 0.000 0.000 0.338 144 G HA3 -0.382 3.578 3.960 0.000 0.000 0.338 144 G C 0.634 175.528 174.900 -0.009 0.000 1.336 144 G CA 1.116 46.217 45.100 0.002 0.000 0.990 144 G HN 0.732 nan 8.290 nan 0.000 0.537 145 D N 0.628 121.022 120.400 -0.010 0.000 2.123 145 D HA 0.018 4.658 4.640 0.000 0.000 0.196 145 D C 2.846 179.128 176.300 -0.029 0.000 0.992 145 D CA 2.411 56.401 54.000 -0.017 0.000 0.833 145 D CB -0.937 39.858 40.800 -0.009 0.000 0.954 145 D HN 0.769 nan 8.370 nan 0.000 0.455 146 A N 1.233 124.037 122.820 -0.026 0.000 1.884 146 A HA -0.209 4.111 4.320 0.000 0.000 0.219 146 A C 2.348 179.876 177.584 -0.094 0.000 1.197 146 A CA 3.075 55.085 52.037 -0.044 0.000 0.637 146 A CB -1.105 17.872 19.000 -0.039 0.000 0.827 146 A HN 0.269 nan 8.150 nan 0.000 0.450 147 A N -0.323 122.440 122.820 -0.095 0.000 1.849 147 A HA 0.056 4.376 4.320 0.000 0.000 0.217 147 A C 2.608 180.151 177.584 -0.069 0.000 1.202 147 A CA 2.947 54.917 52.037 -0.112 0.000 0.629 147 A CB -1.415 17.594 19.000 0.015 0.000 0.834 147 A HN 1.393 nan 8.150 nan 0.000 0.447 148 A N -0.882 121.913 122.820 -0.042 0.000 1.958 148 A HA -0.275 4.045 4.320 0.000 0.000 0.221 148 A C 2.084 179.610 177.584 -0.095 0.000 1.178 148 A CA 2.170 54.180 52.037 -0.045 0.000 0.642 148 A CB -0.577 18.400 19.000 -0.037 0.000 0.816 148 A HN 0.716 nan 8.150 nan 0.000 0.453 149 E N -0.743 119.385 120.200 -0.119 0.000 2.051 149 E HA 0.006 4.356 4.350 0.000 0.000 0.189 149 E C 2.311 178.754 176.600 -0.262 0.000 0.979 149 E CA 0.709 56.983 56.400 -0.211 0.000 0.803 149 E CB -0.200 29.422 29.700 -0.130 0.000 0.761 149 E HN 0.535 nan 8.360 nan 0.000 0.451 150 A N 1.609 124.364 122.820 -0.108 0.000 1.883 150 A HA -0.242 4.078 4.320 0.000 0.000 0.217 150 A C 1.906 179.500 177.584 0.016 0.000 1.186 150 A CA 1.810 53.844 52.037 -0.005 0.000 0.624 150 A CB -0.765 18.158 19.000 -0.127 0.000 0.822 150 A HN 0.243 nan 8.150 nan 0.000 0.444 151 N N 0.400 119.095 118.700 -0.007 0.000 2.149 151 N HA -0.167 4.573 4.740 0.000 0.000 0.188 151 N C 2.085 177.600 175.510 0.008 0.000 1.019 151 N CA 1.801 54.889 53.050 0.063 0.000 0.857 151 N CB -0.529 38.002 38.487 0.074 0.000 0.997 151 N HN 0.663 nan 8.380 nan 0.000 0.426 152 S N -0.063 115.559 115.700 -0.129 0.000 2.370 152 S HA -0.186 4.284 4.470 0.000 0.000 0.226 152 S C 1.882 176.414 174.600 -0.113 0.000 1.033 152 S CA 0.959 59.042 58.200 -0.195 0.000 1.011 152 S CB -0.615 62.358 63.200 -0.379 0.000 0.852 152 S HN 0.324 nan 8.310 nan 0.000 0.457 153 Y N 1.193 121.544 120.300 0.084 0.000 2.220 153 Y HA 0.167 4.717 4.550 0.000 0.000 0.291 153 Y C 2.399 178.429 175.900 0.215 0.000 1.129 153 Y CA 0.112 58.293 58.100 0.134 0.000 1.161 153 Y CB -0.926 37.585 38.460 0.084 0.000 0.997 153 Y HN 0.214 nan 8.280 nan 0.000 0.522 154 L N 0.301 121.709 121.223 0.307 0.000 1.989 154 L HA -0.231 4.109 4.340 0.000 0.000 0.211 154 L C 1.968 178.966 176.870 0.213 0.000 1.071 154 L CA 1.769 56.758 54.840 0.249 0.000 0.749 154 L CB -1.221 40.960 42.059 0.204 0.000 0.890 154 L HN 0.197 nan 8.230 nan 0.000 0.431 155 D N -2.088 118.418 120.400 0.177 0.000 2.178 155 D HA -0.234 4.406 4.640 0.000 0.000 0.202 155 D C 2.092 178.499 176.300 0.179 0.000 0.974 155 D CA 0.873 54.959 54.000 0.143 0.000 0.841 155 D CB -0.030 40.832 40.800 0.103 0.000 0.953 155 D HN 0.331 nan 8.370 nan 0.000 0.478 156 Y N 1.902 122.265 120.300 0.105 0.000 2.097 156 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 156 Y C 2.330 178.307 175.900 0.129 0.000 1.152 156 Y CA 1.914 60.084 58.100 0.117 0.000 1.136 156 Y CB -0.584 37.975 38.460 0.166 0.000 0.975 156 Y HN -0.045 nan 8.280 nan 0.000 0.498 157 A N 0.367 123.314 122.820 0.211 0.000 1.927 157 A HA -0.253 4.067 4.320 0.000 0.000 0.220 157 A C 2.335 179.958 177.584 0.065 0.000 1.185 157 A CA 2.323 54.452 52.037 0.153 0.000 0.639 157 A CB -1.307 17.900 19.000 0.345 0.000 0.820 157 A HN 0.610 nan 8.150 nan 0.000 0.451 158 I N -0.119 120.497 120.570 0.077 0.000 2.179 158 I HA -0.285 3.885 4.170 0.000 0.000 0.242 158 I C 2.344 178.466 176.117 0.007 0.000 1.088 158 I CA 1.403 62.732 61.300 0.048 0.000 1.357 158 I CB -0.457 37.582 38.000 0.065 0.000 1.051 158 I HN 0.401 nan 8.210 nan 0.000 0.409 159 N N 0.866 119.555 118.700 -0.018 0.000 2.149 159 N HA -0.170 4.570 4.740 0.000 0.000 0.188 159 N C 1.857 177.302 175.510 -0.109 0.000 1.019 159 N CA 1.553 54.570 53.050 -0.055 0.000 0.857 159 N CB -0.137 38.323 38.487 -0.045 0.000 0.997 159 N HN 0.356 nan 8.380 nan 0.000 0.426 160 A N 0.813 123.518 122.820 -0.193 0.000 2.125 160 A HA -0.022 4.298 4.320 0.000 0.000 0.219 160 A C 1.819 179.358 177.584 -0.075 0.000 1.156 160 A CA 0.774 52.704 52.037 -0.179 0.000 0.671 160 A CB -0.275 18.575 19.000 -0.249 0.000 0.794 160 A HN 0.214 nan 8.150 nan 0.000 0.459 161 L N 0.222 121.424 121.223 -0.036 0.000 2.741 161 L HA 0.190 4.530 4.340 0.000 0.000 0.237 161 L C 0.055 176.919 176.870 -0.010 0.000 1.178 161 L CA -0.109 54.724 54.840 -0.011 0.000 0.973 161 L CB -0.186 41.883 42.059 0.017 0.000 1.255 161 L HN 0.362 nan 8.230 nan 0.000 0.498 162 S N 0.000 115.690 115.700 -0.016 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 162 S CB 0.000 63.204 63.200 0.006 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517