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 3g46_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSVYDAAAQL TADVKKDLRD SWKVIGSDKK GNGVALMTTL FADNQETIGY DATA SEQUENCE FKRLGDVSQG MANDKLRGHS ITLMYALQNF IDQLDNPDDL VCVVEKFAVN DATA SEQUENCE HITRKISAAE FGKINGPIKK VLASKNFGDK YANAWAKLVA VVQAAL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.100 63.100 0.000 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 S N -1.140 114.569 115.700 0.015 0.000 2.739 2 S HA 0.569 5.039 4.470 0.001 0.000 0.306 2 S C 1.015 175.625 174.600 0.017 0.000 1.115 2 S CA -0.373 57.845 58.200 0.030 0.000 0.985 2 S CB 1.209 64.450 63.200 0.070 0.000 1.133 2 S HN 0.167 nan 8.310 nan 0.000 0.541 3 V N 0.134 120.052 119.914 0.006 0.000 2.343 3 V HA -0.158 3.962 4.120 0.001 0.000 0.247 3 V C 1.971 178.019 176.094 -0.077 0.000 1.051 3 V CA 1.764 64.024 62.300 -0.067 0.000 1.036 3 V CB -1.340 30.415 31.823 -0.114 0.000 0.654 3 V HN 0.865 nan 8.190 nan 0.000 0.451 4 Y N 0.772 121.040 120.300 -0.053 0.000 2.165 4 Y HA -0.262 4.289 4.550 0.001 0.000 0.286 4 Y C 2.600 178.471 175.900 -0.049 0.000 1.155 4 Y CA 2.006 60.077 58.100 -0.048 0.000 1.164 4 Y CB -0.319 38.119 38.460 -0.037 0.000 0.978 4 Y HN 0.294 nan 8.280 nan 0.000 0.513 5 D N -0.441 120.029 120.400 0.116 0.000 2.104 5 D HA -0.218 4.422 4.640 0.001 0.000 0.194 5 D C 2.251 178.553 176.300 0.003 0.000 0.994 5 D CA 1.513 55.542 54.000 0.047 0.000 0.830 5 D CB -0.525 40.291 40.800 0.026 0.000 0.959 5 D HN 0.381 nan 8.370 nan 0.000 0.452 6 A N 1.003 123.809 122.820 -0.024 0.000 1.902 6 A HA -0.040 4.281 4.320 0.001 0.000 0.217 6 A C 2.322 179.858 177.584 -0.080 0.000 1.181 6 A CA 2.270 54.272 52.037 -0.058 0.000 0.623 6 A CB -0.657 18.296 19.000 -0.079 0.000 0.818 6 A HN 0.246 nan 8.150 nan 0.000 0.443 7 A N -0.221 122.540 122.820 -0.099 0.000 1.930 7 A HA 0.214 4.534 4.320 0.001 0.000 0.217 7 A C 2.443 179.987 177.584 -0.066 0.000 1.175 7 A CA 1.867 53.832 52.037 -0.120 0.000 0.627 7 A CB -0.910 17.982 19.000 -0.181 0.000 0.815 7 A HN 1.061 nan 8.150 nan 0.000 0.443 8 A N -1.050 121.759 122.820 -0.017 0.000 2.067 8 A HA -0.159 4.161 4.320 0.001 0.000 0.219 8 A C 2.086 179.659 177.584 -0.018 0.000 1.158 8 A CA 1.521 53.560 52.037 0.003 0.000 0.661 8 A CB -0.417 18.606 19.000 0.038 0.000 0.801 8 A HN 0.625 nan 8.150 nan 0.000 0.452 9 Q N -0.323 119.459 119.800 -0.030 0.000 2.432 9 Q HA 0.080 4.421 4.340 0.001 0.000 0.205 9 Q C -0.181 175.789 176.000 -0.049 0.000 0.945 9 Q CA -0.067 55.716 55.803 -0.034 0.000 0.924 9 Q CB -0.170 28.547 28.738 -0.034 0.000 1.016 9 Q HN 0.642 nan 8.270 nan 0.000 0.503 10 L N 2.802 123.987 121.223 -0.065 0.000 2.462 10 L HA 0.079 4.420 4.340 0.001 0.000 0.272 10 L C 0.746 177.577 176.870 -0.066 0.000 1.166 10 L CA -0.132 54.659 54.840 -0.081 0.000 0.880 10 L CB 0.561 42.554 42.059 -0.110 0.000 1.142 10 L HN 0.116 nan 8.230 nan 0.000 0.473 11 T N -0.344 114.171 114.554 -0.065 0.000 2.912 11 T HA 0.480 4.831 4.350 0.001 0.000 0.280 11 T C 1.198 175.867 174.700 -0.050 0.000 0.989 11 T CA -0.233 61.837 62.100 -0.050 0.000 0.995 11 T CB 1.747 70.589 68.868 -0.044 0.000 1.077 11 T HN 0.569 nan 8.240 nan 0.000 0.531 12 A N 0.776 123.574 122.820 -0.037 0.000 1.917 12 A HA -0.121 4.199 4.320 0.001 0.000 0.219 12 A C 1.984 179.548 177.584 -0.034 0.000 1.182 12 A CA 1.926 53.945 52.037 -0.030 0.000 0.633 12 A CB -1.100 17.889 19.000 -0.019 0.000 0.819 12 A HN 0.902 nan 8.150 nan 0.000 0.448 13 D N -0.440 119.937 120.400 -0.038 0.000 2.117 13 D HA -0.076 4.565 4.640 0.001 0.000 0.198 13 D C 2.095 178.355 176.300 -0.066 0.000 0.982 13 D CA 1.353 55.327 54.000 -0.044 0.000 0.828 13 D CB -0.488 40.285 40.800 -0.045 0.000 0.967 13 D HN 0.224 nan 8.370 nan 0.000 0.464 14 V N 1.319 121.184 119.914 -0.081 0.000 2.343 14 V HA -0.234 3.887 4.120 0.001 0.000 0.247 14 V C 2.326 178.344 176.094 -0.127 0.000 1.051 14 V CA 1.562 63.793 62.300 -0.114 0.000 1.036 14 V CB -0.332 31.421 31.823 -0.117 0.000 0.654 14 V HN 0.182 nan 8.190 nan 0.000 0.451 15 K N 0.092 120.430 120.400 -0.104 0.000 2.097 15 K HA -0.227 4.093 4.320 0.001 0.000 0.206 15 K C 2.228 178.793 176.600 -0.059 0.000 1.049 15 K CA 1.453 57.679 56.287 -0.103 0.000 0.933 15 K CB -0.204 32.250 32.500 -0.076 0.000 0.717 15 K HN 0.242 nan 8.250 nan 0.000 0.442 16 K N 1.802 122.186 120.400 -0.027 0.000 2.057 16 K HA -0.163 4.158 4.320 0.001 0.000 0.207 16 K C 1.422 178.061 176.600 0.066 0.000 1.049 16 K CA 1.855 58.154 56.287 0.022 0.000 0.931 16 K CB -0.211 32.304 32.500 0.025 0.000 0.714 16 K HN 0.022 nan 8.250 nan 0.000 0.440 17 D N 0.222 120.640 120.400 0.031 0.000 2.144 17 D HA -0.112 4.528 4.640 0.001 0.000 0.200 17 D C 1.966 178.376 176.300 0.183 0.000 0.978 17 D CA 1.050 55.124 54.000 0.123 0.000 0.833 17 D CB -0.095 40.613 40.800 -0.153 0.000 0.961 17 D HN 0.210 nan 8.370 nan 0.000 0.470 18 L N 0.463 121.657 121.223 -0.049 0.000 2.017 18 L HA -0.147 4.193 4.340 0.001 0.000 0.208 18 L C 2.649 179.543 176.870 0.040 0.000 1.073 18 L CA 1.224 55.940 54.840 -0.206 0.000 0.745 18 L CB -0.252 41.507 42.059 -0.500 0.000 0.894 18 L HN -0.055 nan 8.230 nan 0.000 0.432 19 R N -0.232 120.296 120.500 0.047 0.000 2.075 19 R HA -0.145 4.195 4.340 0.001 0.000 0.232 19 R C 1.938 178.336 176.300 0.163 0.000 1.126 19 R CA 1.477 57.652 56.100 0.126 0.000 0.963 19 R CB -0.388 29.960 30.300 0.081 0.000 0.858 19 R HN 0.363 nan 8.270 nan 0.000 0.435 20 D N 0.191 120.681 120.400 0.150 0.000 2.117 20 D HA -0.117 4.524 4.640 0.001 0.000 0.197 20 D C 2.080 178.371 176.300 -0.014 0.000 0.987 20 D CA 1.865 55.949 54.000 0.141 0.000 0.829 20 D CB -0.208 40.741 40.800 0.247 0.000 0.961 20 D HN 0.205 nan 8.370 nan 0.000 0.460 21 S N -0.416 115.174 115.700 -0.183 0.000 2.387 21 S HA -0.137 4.333 4.470 0.001 0.000 0.226 21 S C 2.041 176.484 174.600 -0.262 0.000 1.026 21 S CA 0.309 57.984 58.200 -0.874 0.000 0.972 21 S CB -0.929 61.792 63.200 -0.798 0.000 0.814 21 S HN 0.494 nan 8.310 nan 0.000 0.477 22 W N 2.751 124.036 121.300 -0.025 0.000 2.402 22 W HA -0.018 4.642 4.660 -0.001 0.000 0.286 22 W C 1.722 178.229 176.519 -0.020 0.000 1.221 22 W CA 1.075 58.453 57.345 0.055 0.000 1.257 22 W CB -0.125 29.447 29.460 0.188 0.000 1.120 22 W HN 0.334 nan 8.180 nan 0.000 0.551 23 K N -0.090 120.297 120.400 -0.022 0.000 2.113 23 K HA -0.216 4.105 4.320 0.001 0.000 0.208 23 K C 1.704 178.191 176.600 -0.189 0.000 1.047 23 K CA 1.887 58.117 56.287 -0.096 0.000 0.928 23 K CB -0.340 32.168 32.500 0.014 0.000 0.716 23 K HN 0.095 nan 8.250 nan 0.000 0.446 24 V N 1.019 120.836 119.914 -0.160 0.000 2.374 24 V HA -0.152 3.968 4.120 0.001 0.000 0.241 24 V C 2.122 178.057 176.094 -0.264 0.000 1.034 24 V CA 0.960 63.192 62.300 -0.114 0.000 1.037 24 V CB -0.225 31.681 31.823 0.139 0.000 0.682 24 V HN 0.189 nan 8.190 nan 0.000 0.463 25 I N 1.646 121.999 120.570 -0.362 0.000 2.226 25 I HA -0.134 4.036 4.170 0.001 0.000 0.245 25 I C 2.493 178.143 176.117 -0.778 0.000 1.100 25 I CA 2.092 63.122 61.300 -0.450 0.000 1.374 25 I CB -1.837 35.938 38.000 -0.375 0.000 1.057 25 I HN 0.423 nan 8.210 nan 0.000 0.413 26 G N 0.328 108.283 108.800 -1.408 0.000 2.776 26 G HA2 -0.124 3.836 3.960 0.001 0.000 0.209 26 G HA3 -0.124 3.836 3.960 0.001 0.000 0.209 26 G C 1.605 176.042 174.900 -0.772 0.000 1.145 26 G CA 0.831 44.914 45.100 -1.694 0.000 0.791 26 G HN 0.537 nan 8.290 nan 0.000 0.530 27 S N -0.923 114.464 115.700 -0.523 0.000 2.562 27 S HA 0.038 4.509 4.470 0.001 0.000 0.221 27 S C 0.594 175.059 174.600 -0.225 0.000 0.975 27 S CA 0.526 58.550 58.200 -0.292 0.000 0.918 27 S CB 0.321 63.399 63.200 -0.203 0.000 0.772 27 S HN 0.133 nan 8.310 nan 0.000 0.531 28 D N 0.718 120.964 120.400 -0.257 0.000 2.443 28 D HA 0.356 4.997 4.640 0.001 0.000 0.281 28 D C 0.550 176.735 176.300 -0.193 0.000 1.210 28 D CA -0.388 53.506 54.000 -0.177 0.000 0.875 28 D CB 0.723 41.441 40.800 -0.135 0.000 1.125 28 D HN 0.095 nan 8.370 nan 0.000 0.503 29 K N 1.067 121.352 120.400 -0.190 0.000 2.057 29 K HA -0.115 4.205 4.320 0.001 0.000 0.206 29 K C 1.782 178.326 176.600 -0.093 0.000 1.050 29 K CA 0.758 56.937 56.287 -0.181 0.000 0.935 29 K CB 0.391 32.760 32.500 -0.219 0.000 0.715 29 K HN 0.183 nan 8.250 nan 0.000 0.439 30 K N 0.714 121.083 120.400 -0.052 0.000 2.002 30 K HA -0.137 4.183 4.320 0.001 0.000 0.209 30 K C 2.184 178.761 176.600 -0.038 0.000 1.048 30 K CA 1.767 58.041 56.287 -0.021 0.000 0.930 30 K CB -0.356 32.143 32.500 -0.003 0.000 0.714 30 K HN 0.183 nan 8.250 nan 0.000 0.438 31 G N 0.767 109.534 108.800 -0.055 0.000 2.421 31 G HA2 -0.235 3.726 3.960 0.001 0.000 0.216 31 G HA3 -0.235 3.726 3.960 0.001 0.000 0.216 31 G C 1.330 176.187 174.900 -0.071 0.000 1.171 31 G CA 0.807 45.874 45.100 -0.056 0.000 0.775 31 G HN 0.311 nan 8.290 nan 0.000 0.543 32 N N 0.987 119.626 118.700 -0.101 0.000 2.354 32 N HA -0.031 4.710 4.740 0.001 0.000 0.179 32 N C 2.316 177.763 175.510 -0.106 0.000 1.021 32 N CA 1.033 54.013 53.050 -0.117 0.000 0.887 32 N CB -0.472 37.916 38.487 -0.166 0.000 0.974 32 N HN 0.311 nan 8.380 nan 0.000 0.437 33 G N 0.810 109.556 108.800 -0.089 0.000 2.404 33 G HA2 -0.149 3.812 3.960 0.001 0.000 0.215 33 G HA3 -0.149 3.812 3.960 0.001 0.000 0.215 33 G C 1.660 176.526 174.900 -0.056 0.000 1.174 33 G CA 0.561 45.619 45.100 -0.071 0.000 0.780 33 G HN 0.164 nan 8.290 nan 0.000 0.537 34 V N 1.551 121.445 119.914 -0.035 0.000 2.427 34 V HA -0.097 4.024 4.120 0.001 0.000 0.248 34 V C 3.303 179.370 176.094 -0.045 0.000 1.051 34 V CA 1.871 64.161 62.300 -0.016 0.000 1.048 34 V CB -0.717 31.108 31.823 0.003 0.000 0.666 34 V HN 0.469 nan 8.190 nan 0.000 0.456 35 A N -0.148 122.636 122.820 -0.061 0.000 1.902 35 A HA -0.208 4.113 4.320 0.001 0.000 0.217 35 A C 2.172 179.692 177.584 -0.107 0.000 1.181 35 A CA 2.074 54.068 52.037 -0.073 0.000 0.623 35 A CB -0.568 18.388 19.000 -0.074 0.000 0.818 35 A HN 0.449 nan 8.150 nan 0.000 0.443 36 L N -0.827 120.320 121.223 -0.127 0.000 2.012 36 L HA -0.188 4.152 4.340 0.001 0.000 0.210 36 L C 2.482 179.209 176.870 -0.239 0.000 1.073 36 L CA 2.092 56.831 54.840 -0.168 0.000 0.748 36 L CB -0.393 41.568 42.059 -0.163 0.000 0.891 36 L HN 0.317 nan 8.230 nan 0.000 0.431 37 M N -1.440 118.013 119.600 -0.245 0.000 2.132 37 M HA -0.148 4.333 4.480 0.001 0.000 0.263 37 M C 2.234 178.234 176.300 -0.499 0.000 1.065 37 M CA 1.977 57.002 55.300 -0.458 0.000 1.122 37 M CB -1.637 30.814 32.600 -0.248 0.000 1.365 37 M HN 0.269 nan 8.290 nan 0.000 0.411 38 T N 0.580 115.031 114.554 -0.172 0.000 2.788 38 T HA -0.113 4.237 4.350 0.001 0.000 0.268 38 T C 1.826 176.477 174.700 -0.081 0.000 1.044 38 T CA 1.937 64.016 62.100 -0.035 0.000 1.139 38 T CB -0.329 68.539 68.868 0.000 0.000 0.867 38 T HN 0.413 nan 8.240 nan 0.000 0.454 39 T N 2.325 116.797 114.554 -0.136 0.000 2.777 39 T HA -0.007 4.344 4.350 0.001 0.000 0.266 39 T C 1.898 176.505 174.700 -0.155 0.000 1.040 39 T CA 0.736 62.766 62.100 -0.115 0.000 1.141 39 T CB -0.482 68.320 68.868 -0.111 0.000 0.868 39 T HN 0.132 nan 8.240 nan 0.000 0.444 40 L N 0.788 121.832 121.223 -0.299 0.000 2.013 40 L HA -0.083 4.257 4.340 0.001 0.000 0.212 40 L C 1.812 178.550 176.870 -0.221 0.000 1.073 40 L CA 1.921 56.554 54.840 -0.345 0.000 0.753 40 L CB -0.824 40.880 42.059 -0.593 0.000 0.890 40 L HN 0.164 nan 8.230 nan 0.000 0.432 41 F N -0.435 119.466 119.950 -0.082 0.000 2.407 41 F HA 0.102 4.629 4.527 -0.000 0.000 0.299 41 F C 2.411 178.189 175.800 -0.037 0.000 1.097 41 F CA 0.529 58.491 58.000 -0.063 0.000 1.422 41 F CB -1.504 37.441 39.000 -0.091 0.000 1.067 41 F HN 0.193 nan 8.300 nan 0.000 0.539 42 A N -0.230 122.652 122.820 0.104 0.000 1.930 42 A HA -0.089 4.232 4.320 0.001 0.000 0.215 42 A C 1.760 179.368 177.584 0.039 0.000 1.176 42 A CA 1.774 53.846 52.037 0.058 0.000 0.632 42 A CB -0.448 18.566 19.000 0.023 0.000 0.819 42 A HN 0.201 nan 8.150 nan 0.000 0.445 43 D N -0.934 119.479 120.400 0.022 0.000 2.355 43 D HA 0.071 4.712 4.640 0.001 0.000 0.206 43 D C -0.260 176.059 176.300 0.031 0.000 1.010 43 D CA 0.524 54.533 54.000 0.015 0.000 0.875 43 D CB -0.065 40.730 40.800 -0.007 0.000 0.966 43 D HN 0.438 nan 8.370 nan 0.000 0.512 44 N N 0.368 119.099 118.700 0.053 0.000 2.723 44 N HA 0.124 4.864 4.740 0.001 0.000 0.290 44 N C 0.414 176.004 175.510 0.133 0.000 1.882 44 N CA -0.034 53.064 53.050 0.080 0.000 0.851 44 N CB 1.128 39.659 38.487 0.074 0.000 1.234 44 N HN -0.200 nan 8.380 nan 0.000 0.491 45 Q N 0.546 120.407 119.800 0.102 0.000 2.291 45 Q HA -0.191 4.150 4.340 0.001 0.000 0.206 45 Q C 1.793 177.838 176.000 0.076 0.000 0.976 45 Q CA 0.986 56.847 55.803 0.098 0.000 0.875 45 Q CB 0.050 28.818 28.738 0.050 0.000 0.927 45 Q HN 0.541 nan 8.270 nan 0.000 0.450 46 E N 0.287 120.526 120.200 0.065 0.000 2.401 46 E HA -0.161 4.190 4.350 0.001 0.000 0.199 46 E C 1.261 177.872 176.600 0.018 0.000 1.023 46 E CA 1.640 58.055 56.400 0.025 0.000 0.859 46 E CB -0.385 29.333 29.700 0.031 0.000 0.780 46 E HN 0.467 nan 8.360 nan 0.000 0.523 47 T N -1.804 112.845 114.554 0.159 0.000 3.081 47 T HA 0.197 4.548 4.350 0.001 0.000 0.250 47 T C 2.037 176.960 174.700 0.371 0.000 1.100 47 T CA -0.028 62.263 62.100 0.319 0.000 1.038 47 T CB -0.383 68.817 68.868 0.553 0.000 0.962 47 T HN 0.100 nan 8.240 nan 0.000 0.516 48 I N 1.907 122.577 120.570 0.167 0.000 2.226 48 I HA -0.025 4.146 4.170 0.001 0.000 0.245 48 I C 2.957 179.079 176.117 0.007 0.000 1.100 48 I CA 1.378 62.651 61.300 -0.045 0.000 1.374 48 I CB -0.715 37.167 38.000 -0.197 0.000 1.057 48 I HN 0.443 nan 8.210 nan 0.000 0.413 49 G N -0.033 108.726 108.800 -0.069 0.000 2.462 49 G HA2 -0.269 3.691 3.960 0.001 0.000 0.220 49 G HA3 -0.269 3.691 3.960 0.001 0.000 0.220 49 G C 1.376 176.255 174.900 -0.036 0.000 1.121 49 G CA 0.536 45.578 45.100 -0.096 0.000 0.758 49 G HN 0.290 nan 8.290 nan 0.000 0.559 50 Y N -0.383 119.933 120.300 0.025 0.000 2.403 50 Y HA 0.083 4.633 4.550 0.000 0.000 0.291 50 Y C 1.511 177.224 175.900 -0.313 0.000 1.143 50 Y CA 0.021 58.027 58.100 -0.157 0.000 1.257 50 Y CB -0.339 37.964 38.460 -0.262 0.000 0.984 50 Y HN 0.230 nan 8.280 nan 0.000 0.550 51 F N 0.177 120.192 119.950 0.108 0.000 2.668 51 F HA 0.165 4.694 4.527 0.002 0.000 0.297 51 F C 1.738 177.505 175.800 -0.055 0.000 1.124 51 F CA -0.518 57.489 58.000 0.012 0.000 1.353 51 F CB -0.253 38.740 39.000 -0.011 0.000 0.992 51 F HN 0.007 nan 8.300 nan 0.000 0.524 52 K N 0.521 120.957 120.400 0.061 0.000 2.211 52 K HA -0.217 4.104 4.320 0.001 0.000 0.204 52 K C 2.067 178.680 176.600 0.022 0.000 1.047 52 K CA 1.247 57.545 56.287 0.018 0.000 0.935 52 K CB -0.330 32.170 32.500 0.000 0.000 0.728 52 K HN 0.249 nan 8.250 nan 0.000 0.452 53 R N 1.363 121.881 120.500 0.029 0.000 2.159 53 R HA -0.060 4.280 4.340 0.001 0.000 0.237 53 R C 1.867 178.192 176.300 0.040 0.000 1.131 53 R CA 1.167 57.285 56.100 0.030 0.000 0.982 53 R CB -0.237 30.082 30.300 0.031 0.000 0.868 53 R HN 0.331 nan 8.270 nan 0.000 0.453 54 L N -0.148 121.108 121.223 0.054 0.000 2.552 54 L HA 0.130 4.471 4.340 0.001 0.000 0.227 54 L C 1.391 178.276 176.870 0.024 0.000 1.146 54 L CA 0.441 55.312 54.840 0.052 0.000 0.858 54 L CB -0.445 41.652 42.059 0.063 0.000 0.969 54 L HN 0.548 nan 8.230 nan 0.000 0.451 55 G N 0.819 109.623 108.800 0.007 0.000 2.496 55 G HA2 -0.315 3.646 3.960 0.001 0.000 0.243 55 G HA3 -0.315 3.646 3.960 0.001 0.000 0.243 55 G C -0.442 174.437 174.900 -0.036 0.000 1.176 55 G CA 0.026 45.121 45.100 -0.009 0.000 0.940 55 G HN 0.283 nan 8.290 nan 0.000 0.573 56 D N 1.321 121.699 120.400 -0.037 0.000 2.393 56 D HA 0.401 5.042 4.640 0.001 0.000 0.232 56 D C 1.793 178.051 176.300 -0.070 0.000 1.192 56 D CA 0.351 54.316 54.000 -0.058 0.000 0.882 56 D CB 0.870 41.647 40.800 -0.038 0.000 1.038 56 D HN 1.157 nan 8.370 nan 0.000 0.499 57 V N 2.007 121.834 119.914 -0.146 0.000 3.510 57 V HA -0.009 4.112 4.120 0.001 0.000 0.270 57 V C 1.499 177.558 176.094 -0.059 0.000 1.201 57 V CA 1.038 63.249 62.300 -0.150 0.000 1.166 57 V CB -0.852 30.676 31.823 -0.491 0.000 0.825 57 V HN 0.485 nan 8.190 nan 0.000 0.484 58 S N -0.902 114.764 115.700 -0.056 0.000 2.593 58 S HA 0.066 4.536 4.470 0.001 0.000 0.217 58 S C 1.564 176.166 174.600 0.003 0.000 0.966 58 S CA 0.045 58.239 58.200 -0.010 0.000 0.914 58 S CB -0.162 63.026 63.200 -0.021 0.000 0.776 58 S HN 0.583 nan 8.310 nan 0.000 0.523 59 Q N 1.138 120.939 119.800 0.001 0.000 2.403 59 Q HA 0.273 4.613 4.340 0.001 0.000 0.203 59 Q C 1.600 177.610 176.000 0.016 0.000 0.932 59 Q CA 0.559 56.365 55.803 0.006 0.000 0.945 59 Q CB -0.273 28.466 28.738 0.003 0.000 1.045 59 Q HN 0.678 nan 8.270 nan 0.000 0.511 60 G N 1.670 110.486 108.800 0.027 0.000 2.596 60 G HA2 -0.386 3.575 3.960 0.001 0.000 0.295 60 G HA3 -0.386 3.575 3.960 0.001 0.000 0.295 60 G C 0.936 175.853 174.900 0.028 0.000 1.240 60 G CA 0.543 45.660 45.100 0.029 0.000 0.985 60 G HN 0.234 nan 8.290 nan 0.000 0.555 61 M N 0.652 120.264 119.600 0.019 0.000 2.213 61 M HA -0.021 4.460 4.480 0.001 0.000 0.263 61 M C 3.080 179.393 176.300 0.021 0.000 1.062 61 M CA 2.389 57.700 55.300 0.018 0.000 1.105 61 M CB -1.872 30.733 32.600 0.009 0.000 1.385 61 M HN 1.008 nan 8.290 nan 0.000 0.417 62 A N 0.176 123.006 122.820 0.017 0.000 2.067 62 A HA -0.096 4.225 4.320 0.001 0.000 0.219 62 A C 1.234 178.830 177.584 0.020 0.000 1.158 62 A CA 0.630 52.676 52.037 0.016 0.000 0.661 62 A CB -0.751 18.256 19.000 0.011 0.000 0.801 62 A HN 0.513 nan 8.150 nan 0.000 0.452 63 N N 1.313 120.028 118.700 0.025 0.000 2.405 63 N HA -0.004 4.737 4.740 0.001 0.000 0.260 63 N C 0.263 175.797 175.510 0.041 0.000 1.152 63 N CA 0.322 53.389 53.050 0.030 0.000 0.948 63 N CB 0.635 39.140 38.487 0.030 0.000 1.111 63 N HN 0.457 nan 8.380 nan 0.000 0.485 64 D N 4.027 124.450 120.400 0.039 0.000 2.144 64 D HA -0.172 4.469 4.640 0.001 0.000 0.200 64 D C 0.778 177.116 176.300 0.063 0.000 0.978 64 D CA 1.201 55.228 54.000 0.045 0.000 0.833 64 D CB 0.159 40.981 40.800 0.037 0.000 0.961 64 D HN 0.499 nan 8.370 nan 0.000 0.470 65 K N -0.131 120.309 120.400 0.065 0.000 2.097 65 K HA -0.051 4.270 4.320 0.001 0.000 0.205 65 K C 2.231 178.908 176.600 0.129 0.000 1.050 65 K CA 0.416 56.757 56.287 0.089 0.000 0.938 65 K CB -0.125 32.419 32.500 0.073 0.000 0.718 65 K HN 0.035 nan 8.250 nan 0.000 0.442 66 L N 1.665 122.954 121.223 0.109 0.000 2.046 66 L HA -0.153 4.187 4.340 0.001 0.000 0.208 66 L C 2.089 179.055 176.870 0.161 0.000 1.077 66 L CA 1.612 56.537 54.840 0.142 0.000 0.747 66 L CB -0.234 41.886 42.059 0.101 0.000 0.896 66 L HN 0.025 nan 8.230 nan 0.000 0.432 67 R N -0.601 119.964 120.500 0.108 0.000 2.073 67 R HA -0.099 4.242 4.340 0.001 0.000 0.234 67 R C 2.196 178.558 176.300 0.103 0.000 1.134 67 R CA 1.262 57.416 56.100 0.090 0.000 0.952 67 R CB -1.037 29.300 30.300 0.062 0.000 0.850 67 R HN 0.584 nan 8.270 nan 0.000 0.433 68 G N 0.039 108.906 108.800 0.113 0.000 2.418 68 G HA2 -0.334 3.626 3.960 0.001 0.000 0.217 68 G HA3 -0.334 3.626 3.960 0.001 0.000 0.217 68 G C 1.217 176.199 174.900 0.136 0.000 1.158 68 G CA 1.281 46.447 45.100 0.110 0.000 0.771 68 G HN 0.439 nan 8.290 nan 0.000 0.545 69 H N 0.928 120.058 119.070 0.099 0.000 2.319 69 H HA -0.035 4.521 4.556 0.000 0.000 0.299 69 H C 2.699 178.092 175.328 0.108 0.000 1.092 69 H CA 2.169 58.291 56.048 0.122 0.000 1.302 69 H CB -0.098 29.758 29.762 0.158 0.000 1.373 69 H HN 0.285 nan 8.280 nan 0.000 0.497 70 S N -0.107 115.625 115.700 0.053 0.000 2.368 70 S HA -0.081 4.390 4.470 0.001 0.000 0.224 70 S C 2.292 176.868 174.600 -0.040 0.000 1.029 70 S CA 1.236 59.424 58.200 -0.020 0.000 0.988 70 S CB -0.200 63.039 63.200 0.066 0.000 0.838 70 S HN 0.396 nan 8.310 nan 0.000 0.462 71 I N 1.501 122.089 120.570 0.031 0.000 2.163 71 I HA -0.203 3.968 4.170 0.001 0.000 0.243 71 I C 2.471 178.687 176.117 0.165 0.000 1.085 71 I CA 1.207 62.563 61.300 0.093 0.000 1.347 71 I CB -0.778 37.307 38.000 0.141 0.000 1.044 71 I HN 0.267 nan 8.210 nan 0.000 0.408 72 T N 1.208 115.825 114.554 0.104 0.000 2.821 72 T HA -0.158 4.193 4.350 0.001 0.000 0.267 72 T C 1.951 176.667 174.700 0.028 0.000 1.046 72 T CA 1.098 63.273 62.100 0.126 0.000 1.139 72 T CB -0.332 68.573 68.868 0.062 0.000 0.871 72 T HN 0.318 nan 8.240 nan 0.000 0.454 73 L N 0.557 121.696 121.223 -0.140 0.000 2.042 73 L HA -0.109 4.231 4.340 0.001 0.000 0.210 73 L C 2.241 179.023 176.870 -0.148 0.000 1.076 73 L CA 1.415 56.138 54.840 -0.194 0.000 0.749 73 L CB -0.345 41.557 42.059 -0.261 0.000 0.893 73 L HN 0.187 nan 8.230 nan 0.000 0.432 74 M N -1.468 118.090 119.600 -0.070 0.000 2.296 74 M HA -0.185 4.295 4.480 0.001 0.000 0.265 74 M C 2.107 178.347 176.300 -0.100 0.000 1.064 74 M CA 1.553 56.844 55.300 -0.016 0.000 1.109 74 M CB -1.071 31.511 32.600 -0.030 0.000 1.396 74 M HN 0.314 nan 8.290 nan 0.000 0.430 75 Y N 0.254 120.548 120.300 -0.010 0.000 2.457 75 Y HA 0.026 4.577 4.550 0.002 0.000 0.292 75 Y C 2.539 178.325 175.900 -0.190 0.000 1.125 75 Y CA 1.005 59.091 58.100 -0.024 0.000 1.254 75 Y CB -0.711 37.755 38.460 0.010 0.000 1.012 75 Y HN 0.253 nan 8.280 nan 0.000 0.555 76 A N 0.243 122.897 122.820 -0.276 0.000 1.877 76 A HA -0.155 4.166 4.320 0.001 0.000 0.216 76 A C 2.174 179.122 177.584 -1.061 0.000 1.186 76 A CA 1.515 53.033 52.037 -0.865 0.000 0.620 76 A CB -0.988 17.174 19.000 -1.397 0.000 0.822 76 A HN 0.456 nan 8.150 nan 0.000 0.443 77 L N -1.137 119.662 121.223 -0.708 0.000 2.046 77 L HA -0.234 4.107 4.340 0.001 0.000 0.208 77 L C 2.864 179.281 176.870 -0.756 0.000 1.077 77 L CA 1.754 56.189 54.840 -0.676 0.000 0.747 77 L CB -0.605 41.075 42.059 -0.631 0.000 0.896 77 L HN 0.498 nan 8.230 nan 0.000 0.432 78 Q N 0.837 120.331 119.800 -0.510 0.000 2.096 78 Q HA -0.261 4.080 4.340 0.001 0.000 0.204 78 Q C 1.993 177.902 176.000 -0.152 0.000 0.982 78 Q CA 2.116 57.788 55.803 -0.219 0.000 0.850 78 Q CB -0.284 28.532 28.738 0.130 0.000 0.901 78 Q HN 0.357 nan 8.270 nan 0.000 0.422 79 N N -0.618 117.996 118.700 -0.143 0.000 2.043 79 N HA -0.164 4.577 4.740 0.001 0.000 0.193 79 N C 1.378 176.898 175.510 0.016 0.000 1.037 79 N CA 1.688 54.714 53.050 -0.040 0.000 0.851 79 N CB -0.432 38.047 38.487 -0.013 0.000 1.027 79 N HN 0.263 nan 8.380 nan 0.000 0.422 80 F N 1.280 121.166 119.950 -0.106 0.000 2.095 80 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 80 F C 2.383 178.065 175.800 -0.197 0.000 1.104 80 F CA 0.392 58.307 58.000 -0.141 0.000 1.232 80 F CB -0.933 37.957 39.000 -0.182 0.000 0.987 80 F HN 0.060 nan 8.300 nan 0.000 0.475 81 I N 0.223 120.724 120.570 -0.115 0.000 2.226 81 I HA -0.256 3.915 4.170 0.001 0.000 0.245 81 I C 1.830 177.909 176.117 -0.064 0.000 1.100 81 I CA 1.528 62.718 61.300 -0.183 0.000 1.374 81 I CB -1.202 36.575 38.000 -0.372 0.000 1.057 81 I HN 0.102 nan 8.210 nan 0.000 0.413 82 D N 0.352 120.740 120.400 -0.020 0.000 2.312 82 D HA -0.121 4.520 4.640 0.001 0.000 0.211 82 D C 1.880 178.195 176.300 0.024 0.000 0.964 82 D CA 0.681 54.695 54.000 0.024 0.000 0.877 82 D CB -0.026 40.804 40.800 0.050 0.000 0.924 82 D HN 0.346 nan 8.370 nan 0.000 0.515 83 Q N -0.150 119.667 119.800 0.028 0.000 2.360 83 Q HA 0.176 4.517 4.340 0.001 0.000 0.202 83 Q C 2.170 178.164 176.000 -0.010 0.000 0.915 83 Q CA -0.122 55.695 55.803 0.024 0.000 0.943 83 Q CB 0.180 28.949 28.738 0.052 0.000 1.064 83 Q HN 0.365 nan 8.270 nan 0.000 0.511 84 L N 0.525 121.729 121.223 -0.032 0.000 2.127 84 L HA -0.193 4.147 4.340 0.001 0.000 0.211 84 L C 1.130 177.972 176.870 -0.045 0.000 1.089 84 L CA 1.125 55.927 54.840 -0.063 0.000 0.757 84 L CB -0.114 41.894 42.059 -0.086 0.000 0.899 84 L HN 0.084 nan 8.230 nan 0.000 0.434 85 D N -0.780 119.606 120.400 -0.023 0.000 2.355 85 D HA -0.030 4.611 4.640 0.001 0.000 0.218 85 D C 0.557 176.854 176.300 -0.005 0.000 1.004 85 D CA 0.539 54.531 54.000 -0.014 0.000 0.880 85 D CB -0.021 40.777 40.800 -0.004 0.000 0.911 85 D HN 0.122 nan 8.370 nan 0.000 0.528 86 N N 0.470 119.168 118.700 -0.004 0.000 2.746 86 N HA 0.144 4.885 4.740 0.001 0.000 0.250 86 N C -2.188 173.323 175.510 0.000 0.000 1.146 86 N CA -1.825 51.231 53.050 0.010 0.000 0.828 86 N CB 1.872 40.370 38.487 0.018 0.000 1.158 86 N HN -0.259 nan 8.380 nan 0.000 0.519 87 P HA -0.107 nan 4.420 nan 0.000 0.217 87 P C 0.642 177.913 177.300 -0.049 0.000 1.148 87 P CA 1.080 64.163 63.100 -0.027 0.000 0.828 87 P CB 0.496 32.229 31.700 0.055 0.000 0.783 88 D N -0.619 119.847 120.400 0.109 0.000 2.123 88 D HA -0.157 4.484 4.640 0.001 0.000 0.196 88 D C 1.442 177.744 176.300 0.003 0.000 0.992 88 D CA 1.227 55.319 54.000 0.154 0.000 0.833 88 D CB -0.600 40.311 40.800 0.185 0.000 0.954 88 D HN 0.200 nan 8.370 nan 0.000 0.455 89 D N 0.132 120.534 120.400 0.003 0.000 2.123 89 D HA -0.075 4.565 4.640 0.001 0.000 0.200 89 D C 2.187 178.473 176.300 -0.022 0.000 0.976 89 D CA 0.104 54.105 54.000 0.001 0.000 0.831 89 D CB -0.326 40.487 40.800 0.021 0.000 0.974 89 D HN 0.099 nan 8.370 nan 0.000 0.469 90 L N 0.779 121.968 121.223 -0.057 0.000 2.012 90 L HA -0.150 4.190 4.340 0.001 0.000 0.210 90 L C 2.190 178.966 176.870 -0.156 0.000 1.073 90 L CA 1.384 56.176 54.840 -0.081 0.000 0.748 90 L CB -0.485 41.496 42.059 -0.130 0.000 0.891 90 L HN -0.129 nan 8.230 nan 0.000 0.431 91 V N -0.316 119.422 119.914 -0.293 0.000 2.343 91 V HA -0.345 3.775 4.120 0.001 0.000 0.247 91 V C 2.853 178.818 176.094 -0.214 0.000 1.051 91 V CA 1.708 63.770 62.300 -0.397 0.000 1.036 91 V CB -0.986 30.285 31.823 -0.919 0.000 0.654 91 V HN 0.867 nan 8.190 nan 0.000 0.451 92 C N -1.433 117.787 119.300 -0.134 0.000 2.435 92 C HA -0.003 4.457 4.460 0.001 0.000 0.279 92 C C 2.488 177.468 174.990 -0.017 0.000 1.321 92 C CA 0.425 59.410 59.018 -0.054 0.000 1.752 92 C CB -1.218 26.512 27.740 -0.018 0.000 1.959 92 C HN 0.310 nan 8.230 nan 0.000 0.500 93 V N 1.063 121.002 119.914 0.042 0.000 2.488 93 V HA -0.095 4.026 4.120 0.001 0.000 0.246 93 V C 2.846 179.126 176.094 0.309 0.000 1.046 93 V CA 1.827 64.221 62.300 0.156 0.000 1.053 93 V CB -0.374 31.611 31.823 0.269 0.000 0.679 93 V HN 0.520 nan 8.190 nan 0.000 0.458 94 V N -0.114 119.911 119.914 0.185 0.000 2.287 94 V HA -0.245 3.876 4.120 0.001 0.000 0.248 94 V C 2.610 178.738 176.094 0.056 0.000 1.053 94 V CA 1.967 64.305 62.300 0.063 0.000 1.027 94 V CB -0.550 31.119 31.823 -0.256 0.000 0.646 94 V HN 0.564 nan 8.190 nan 0.000 0.447 95 E N -0.114 120.074 120.200 -0.019 0.000 2.110 95 E HA -0.224 4.127 4.350 0.001 0.000 0.193 95 E C 2.282 178.871 176.600 -0.018 0.000 0.988 95 E CA 0.968 57.349 56.400 -0.032 0.000 0.804 95 E CB -0.293 29.379 29.700 -0.047 0.000 0.745 95 E HN 0.439 nan 8.360 nan 0.000 0.458 96 K N 0.598 120.966 120.400 -0.052 0.000 2.002 96 K HA -0.139 4.181 4.320 0.001 0.000 0.209 96 K C 2.053 178.567 176.600 -0.143 0.000 1.048 96 K CA 1.134 57.324 56.287 -0.162 0.000 0.930 96 K CB -0.371 31.941 32.500 -0.314 0.000 0.714 96 K HN 0.047 nan 8.250 nan 0.000 0.438 97 F N 1.052 121.082 119.950 0.134 0.000 2.234 97 F HA -0.028 4.500 4.527 0.002 0.000 0.299 97 F C 2.471 178.401 175.800 0.216 0.000 1.087 97 F CA 0.925 59.051 58.000 0.211 0.000 1.340 97 F CB -0.723 38.474 39.000 0.328 0.000 1.031 97 F HN 0.128 nan 8.300 nan 0.000 0.500 98 A N -0.057 122.889 122.820 0.211 0.000 1.902 98 A HA -0.143 4.178 4.320 0.001 0.000 0.217 98 A C 2.398 180.039 177.584 0.095 0.000 1.181 98 A CA 1.935 54.011 52.037 0.065 0.000 0.623 98 A CB -1.229 17.738 19.000 -0.054 0.000 0.818 98 A HN 0.165 nan 8.150 nan 0.000 0.443 99 V N 0.783 120.730 119.914 0.055 0.000 2.392 99 V HA -0.328 3.792 4.120 0.001 0.000 0.249 99 V C 2.129 178.240 176.094 0.028 0.000 1.059 99 V CA 2.329 64.642 62.300 0.022 0.000 1.051 99 V CB -1.241 30.575 31.823 -0.011 0.000 0.658 99 V HN 0.672 nan 8.190 nan 0.000 0.455 100 N N -0.792 117.939 118.700 0.052 0.000 2.192 100 N HA -0.206 4.534 4.740 0.001 0.000 0.188 100 N C 1.699 177.115 175.510 -0.158 0.000 1.013 100 N CA 1.603 54.636 53.050 -0.028 0.000 0.863 100 N CB -0.175 38.326 38.487 0.024 0.000 0.990 100 N HN 0.645 nan 8.380 nan 0.000 0.430 101 H N -0.401 118.706 119.070 0.061 0.000 2.451 101 H HA 0.215 4.772 4.556 0.001 0.000 0.294 101 H C 1.844 177.160 175.328 -0.020 0.000 1.028 101 H CA 0.389 56.459 56.048 0.036 0.000 1.349 101 H CB 0.190 30.004 29.762 0.087 0.000 1.444 101 H HN 0.090 nan 8.280 nan 0.000 0.538 102 I N 0.694 121.310 120.570 0.077 0.000 2.208 102 I HA -0.269 3.901 4.170 0.001 0.000 0.245 102 I C 2.157 178.271 176.117 -0.005 0.000 1.097 102 I CA 1.840 63.154 61.300 0.022 0.000 1.363 102 I CB -0.353 37.653 38.000 0.009 0.000 1.051 102 I HN 0.417 nan 8.210 nan 0.000 0.413 103 T N -1.614 112.931 114.554 -0.015 0.000 3.072 103 T HA -0.059 4.292 4.350 0.001 0.000 0.266 103 T C 1.598 176.272 174.700 -0.044 0.000 1.127 103 T CA 0.637 62.721 62.100 -0.027 0.000 1.107 103 T CB -0.284 68.567 68.868 -0.029 0.000 0.910 103 T HN 0.360 nan 8.240 nan 0.000 0.513 104 R N 0.860 121.318 120.500 -0.070 0.000 2.507 104 R HA 0.320 4.661 4.340 0.001 0.000 0.298 104 R C 0.025 176.241 176.300 -0.140 0.000 0.999 104 R CA -0.308 55.725 56.100 -0.112 0.000 1.082 104 R CB 0.095 30.284 30.300 -0.185 0.000 1.246 104 R HN 0.332 nan 8.270 nan 0.000 0.553 105 K N 0.835 121.190 120.400 -0.075 0.000 3.192 105 K HA -0.133 4.188 4.320 0.001 0.000 0.278 105 K C -0.515 176.028 176.600 -0.095 0.000 1.164 105 K CA 0.488 56.745 56.287 -0.050 0.000 0.816 105 K CB -0.911 31.586 32.500 -0.005 0.000 1.256 105 K HN 0.131 nan 8.250 nan 0.000 0.497 106 I N 2.006 122.521 120.570 -0.092 0.000 2.301 106 I HA 0.050 4.220 4.170 0.001 0.000 0.292 106 I C 1.414 177.558 176.117 0.046 0.000 1.046 106 I CA -0.107 61.164 61.300 -0.048 0.000 1.282 106 I CB 0.597 38.626 38.000 0.048 0.000 1.409 106 I HN 0.196 nan 8.210 nan 0.000 0.484 107 S N 4.996 120.730 115.700 0.058 0.000 2.608 107 S HA 0.425 4.895 4.470 0.001 0.000 0.261 107 S C 1.405 176.058 174.600 0.088 0.000 1.314 107 S CA -0.041 58.197 58.200 0.063 0.000 0.992 107 S CB 1.318 64.558 63.200 0.066 0.000 0.935 107 S HN 0.678 nan 8.310 nan 0.000 0.564 108 A N 1.420 124.274 122.820 0.056 0.000 1.908 108 A HA 0.079 4.399 4.320 0.001 0.000 0.218 108 A C 2.407 180.061 177.584 0.117 0.000 1.181 108 A CA 1.997 54.073 52.037 0.066 0.000 0.627 108 A CB -1.738 17.276 19.000 0.023 0.000 0.818 108 A HN 1.356 nan 8.150 nan 0.000 0.445 109 A N -0.564 122.312 122.820 0.093 0.000 1.930 109 A HA -0.149 4.172 4.320 0.001 0.000 0.217 109 A C 1.975 179.627 177.584 0.113 0.000 1.175 109 A CA 1.544 53.636 52.037 0.092 0.000 0.627 109 A CB -0.454 18.589 19.000 0.073 0.000 0.815 109 A HN 0.614 nan 8.150 nan 0.000 0.443 110 E N -1.399 118.880 120.200 0.132 0.000 2.072 110 E HA -0.161 4.190 4.350 0.001 0.000 0.191 110 E C 1.777 178.467 176.600 0.150 0.000 0.985 110 E CA 1.066 57.554 56.400 0.147 0.000 0.801 110 E CB -0.269 29.530 29.700 0.165 0.000 0.750 110 E HN 0.696 nan 8.360 nan 0.000 0.452 111 F N 1.289 121.254 119.950 0.024 0.000 2.161 111 F HA -0.127 4.402 4.527 0.003 0.000 0.300 111 F C 2.186 177.989 175.800 0.004 0.000 1.089 111 F CA 1.696 59.691 58.000 -0.010 0.000 1.282 111 F CB -0.276 38.685 39.000 -0.065 0.000 1.010 111 F HN -0.024 nan 8.300 nan 0.000 0.485 112 G N -0.246 108.641 108.800 0.145 0.000 2.559 112 G HA2 -0.228 3.733 3.960 0.001 0.000 0.216 112 G HA3 -0.228 3.733 3.960 0.001 0.000 0.216 112 G C 1.589 176.488 174.900 -0.001 0.000 1.126 112 G CA 0.411 45.553 45.100 0.070 0.000 0.778 112 G HN 0.332 nan 8.290 nan 0.000 0.543 113 K N -0.449 119.947 120.400 -0.008 0.000 2.281 113 K HA -0.036 4.285 4.320 0.001 0.000 0.203 113 K C 2.016 178.570 176.600 -0.077 0.000 1.046 113 K CA 0.424 56.701 56.287 -0.017 0.000 0.938 113 K CB -0.102 32.411 32.500 0.022 0.000 0.737 113 K HN 0.315 nan 8.250 nan 0.000 0.458 114 I N 1.974 122.446 120.570 -0.162 0.000 2.756 114 I HA -0.206 3.964 4.170 0.001 0.000 0.262 114 I C 1.304 177.347 176.117 -0.123 0.000 1.225 114 I CA 1.014 62.194 61.300 -0.198 0.000 1.472 114 I CB -0.250 37.540 38.000 -0.349 0.000 1.094 114 I HN 0.147 nan 8.210 nan 0.000 0.454 115 N N 0.679 119.339 118.700 -0.066 0.000 2.223 115 N HA -0.111 4.630 4.740 0.001 0.000 0.185 115 N C 1.895 177.390 175.510 -0.025 0.000 1.016 115 N CA 1.360 54.399 53.050 -0.017 0.000 0.863 115 N CB -0.599 37.901 38.487 0.021 0.000 0.983 115 N HN 0.515 nan 8.380 nan 0.000 0.429 116 G N 1.944 110.724 108.800 -0.032 0.000 2.433 116 G HA2 -0.158 3.803 3.960 0.001 0.000 0.216 116 G HA3 -0.158 3.803 3.960 0.001 0.000 0.216 116 G C -0.750 174.118 174.900 -0.053 0.000 1.186 116 G CA 0.508 45.590 45.100 -0.030 0.000 0.779 116 G HN 0.329 nan 8.290 nan 0.000 0.543 117 P HA -0.071 nan 4.420 nan 0.000 0.216 117 P C 1.909 179.137 177.300 -0.120 0.000 1.153 117 P CA 0.795 63.829 63.100 -0.111 0.000 0.858 117 P CB -0.058 31.549 31.700 -0.155 0.000 0.789 118 I N -0.417 120.075 120.570 -0.129 0.000 2.179 118 I HA -0.276 3.895 4.170 0.001 0.000 0.242 118 I C 2.500 178.546 176.117 -0.119 0.000 1.088 118 I CA 1.537 62.733 61.300 -0.173 0.000 1.357 118 I CB -0.483 37.412 38.000 -0.175 0.000 1.051 118 I HN -0.044 nan 8.210 nan 0.000 0.409 119 K N 1.479 121.851 120.400 -0.048 0.000 2.063 119 K HA -0.229 4.091 4.320 0.001 0.000 0.208 119 K C 2.098 178.692 176.600 -0.010 0.000 1.048 119 K CA 1.618 57.905 56.287 0.000 0.000 0.928 119 K CB 0.029 32.542 32.500 0.022 0.000 0.713 119 K HN 0.223 nan 8.250 nan 0.000 0.442 120 K N 0.054 120.433 120.400 -0.034 0.000 2.062 120 K HA -0.065 4.255 4.320 0.001 0.000 0.205 120 K C 2.033 178.606 176.600 -0.045 0.000 1.051 120 K CA 1.214 57.481 56.287 -0.033 0.000 0.941 120 K CB 0.043 32.518 32.500 -0.042 0.000 0.719 120 K HN -0.018 nan 8.250 nan 0.000 0.440 121 V N 1.974 121.841 119.914 -0.078 0.000 2.358 121 V HA -0.229 3.891 4.120 0.001 0.000 0.246 121 V C 2.215 178.270 176.094 -0.065 0.000 1.047 121 V CA 1.504 63.749 62.300 -0.092 0.000 1.035 121 V CB -0.390 31.348 31.823 -0.142 0.000 0.658 121 V HN 0.270 nan 8.190 nan 0.000 0.452 122 L N 0.188 121.373 121.223 -0.065 0.000 2.012 122 L HA -0.203 4.137 4.340 0.001 0.000 0.210 122 L C 2.686 179.623 176.870 0.112 0.000 1.073 122 L CA 1.808 56.668 54.840 0.033 0.000 0.748 122 L CB -0.761 41.325 42.059 0.045 0.000 0.891 122 L HN 0.369 nan 8.230 nan 0.000 0.431 123 A N -0.271 122.583 122.820 0.056 0.000 2.015 123 A HA -0.190 4.130 4.320 0.001 0.000 0.219 123 A C 2.465 180.048 177.584 -0.001 0.000 1.163 123 A CA 1.613 53.671 52.037 0.035 0.000 0.646 123 A CB -0.623 18.391 19.000 0.025 0.000 0.806 123 A HN 0.543 nan 8.150 nan 0.000 0.448 124 S N -0.823 114.872 115.700 -0.007 0.000 2.469 124 S HA -0.067 4.403 4.470 0.001 0.000 0.238 124 S C 1.228 175.809 174.600 -0.032 0.000 0.998 124 S CA 1.268 59.453 58.200 -0.025 0.000 0.957 124 S CB -0.071 63.108 63.200 -0.034 0.000 0.764 124 S HN 0.385 nan 8.310 nan 0.000 0.514 125 K N 1.148 121.543 120.400 -0.010 0.000 2.537 125 K HA 0.284 4.605 4.320 0.001 0.000 0.206 125 K C -0.181 176.267 176.600 -0.254 0.000 1.041 125 K CA -0.199 56.056 56.287 -0.053 0.000 1.090 125 K CB -0.047 32.510 32.500 0.095 0.000 0.833 125 K HN 0.320 nan 8.250 nan 0.000 0.493 126 N N 0.635 119.224 118.700 -0.185 0.000 2.741 126 N HA -0.182 4.559 4.740 0.001 0.000 0.250 126 N C -0.948 174.338 175.510 -0.373 0.000 1.115 126 N CA 0.671 53.577 53.050 -0.241 0.000 0.724 126 N CB -1.644 36.686 38.487 -0.263 0.000 1.090 126 N HN 0.136 nan 8.380 nan 0.000 0.558 127 F N 1.174 121.052 119.950 -0.120 0.000 2.413 127 F HA 0.478 5.005 4.527 -0.001 0.000 0.359 127 F C 1.735 177.577 175.800 0.070 0.000 1.122 127 F CA -0.040 57.860 58.000 -0.167 0.000 1.160 127 F CB 0.857 39.649 39.000 -0.345 0.000 1.146 127 F HN -0.012 nan 8.300 nan 0.000 0.514 128 G N 1.849 110.858 108.800 0.349 0.000 2.630 128 G HA2 0.066 4.027 3.960 0.001 0.000 0.223 128 G HA3 0.066 4.027 3.960 0.001 0.000 0.223 128 G C 0.519 175.590 174.900 0.286 0.000 1.434 128 G CA -0.367 44.885 45.100 0.253 0.000 1.057 128 G HN 0.442 nan 8.290 nan 0.000 0.570 129 D N -0.646 119.859 120.400 0.174 0.000 2.144 129 D HA -0.099 4.541 4.640 0.001 0.000 0.199 129 D C 2.093 178.461 176.300 0.114 0.000 0.984 129 D CA 0.883 54.960 54.000 0.128 0.000 0.834 129 D CB 0.001 40.848 40.800 0.077 0.000 0.955 129 D HN 0.455 nan 8.370 nan 0.000 0.465 130 K N -0.260 120.186 120.400 0.076 0.000 2.063 130 K HA -0.194 4.127 4.320 0.001 0.000 0.208 130 K C 1.947 178.491 176.600 -0.093 0.000 1.048 130 K CA 1.126 57.373 56.287 -0.067 0.000 0.928 130 K CB -0.129 32.245 32.500 -0.210 0.000 0.713 130 K HN 0.183 nan 8.250 nan 0.000 0.442 131 Y N 0.167 120.570 120.300 0.172 0.000 2.220 131 Y HA -0.079 4.470 4.550 -0.001 0.000 0.291 131 Y C 2.410 178.484 175.900 0.289 0.000 1.129 131 Y CA 1.075 59.318 58.100 0.239 0.000 1.161 131 Y CB -0.436 38.204 38.460 0.299 0.000 0.997 131 Y HN 0.169 nan 8.280 nan 0.000 0.522 132 A N 0.652 123.678 122.820 0.344 0.000 1.908 132 A HA -0.229 4.091 4.320 0.001 0.000 0.218 132 A C 1.994 179.703 177.584 0.208 0.000 1.181 132 A CA 2.047 54.235 52.037 0.251 0.000 0.627 132 A CB -0.698 18.397 19.000 0.158 0.000 0.818 132 A HN 0.437 nan 8.150 nan 0.000 0.445 133 N N 0.526 119.306 118.700 0.134 0.000 2.120 133 N HA -0.086 4.655 4.740 0.001 0.000 0.188 133 N C 1.859 177.402 175.510 0.054 0.000 1.024 133 N CA 1.580 54.674 53.050 0.073 0.000 0.852 133 N CB -0.658 37.846 38.487 0.029 0.000 1.003 133 N HN 0.476 nan 8.380 nan 0.000 0.424 134 A N 0.181 123.024 122.820 0.038 0.000 1.877 134 A HA -0.126 4.195 4.320 0.001 0.000 0.216 134 A C 2.064 179.594 177.584 -0.088 0.000 1.186 134 A CA 1.169 53.170 52.037 -0.061 0.000 0.620 134 A CB -1.142 17.788 19.000 -0.118 0.000 0.822 134 A HN 0.394 nan 8.150 nan 0.000 0.443 135 W N -0.308 121.002 121.300 0.017 0.000 2.363 135 W HA -0.018 4.644 4.660 0.003 0.000 0.296 135 W C 2.725 179.244 176.519 -0.001 0.000 1.212 135 W CA 1.413 58.764 57.345 0.009 0.000 1.260 135 W CB -0.168 29.308 29.460 0.026 0.000 1.131 135 W HN 0.393 nan 8.180 nan 0.000 0.530 136 A N 0.322 123.259 122.820 0.195 0.000 1.972 136 A HA -0.214 4.107 4.320 0.001 0.000 0.219 136 A C 1.859 179.473 177.584 0.050 0.000 1.169 136 A CA 1.759 53.864 52.037 0.113 0.000 0.635 136 A CB -0.568 18.482 19.000 0.084 0.000 0.810 136 A HN 0.319 nan 8.150 nan 0.000 0.446 137 K N -0.981 119.420 120.400 0.002 0.000 2.097 137 K HA -0.071 4.250 4.320 0.001 0.000 0.205 137 K C 1.864 178.415 176.600 -0.081 0.000 1.050 137 K CA 1.255 57.514 56.287 -0.047 0.000 0.938 137 K CB -0.284 32.171 32.500 -0.075 0.000 0.718 137 K HN 0.393 nan 8.250 nan 0.000 0.442 138 L N 0.823 121.977 121.223 -0.114 0.000 2.056 138 L HA -0.120 4.221 4.340 0.001 0.000 0.207 138 L C 1.957 178.782 176.870 -0.075 0.000 1.078 138 L CA 1.386 56.127 54.840 -0.164 0.000 0.749 138 L CB -0.282 41.608 42.059 -0.281 0.000 0.901 138 L HN -0.112 nan 8.230 nan 0.000 0.433 139 V N 0.301 120.254 119.914 0.065 0.000 2.380 139 V HA -0.338 3.783 4.120 0.001 0.000 0.251 139 V C 2.759 178.906 176.094 0.087 0.000 1.063 139 V CA 1.719 64.119 62.300 0.166 0.000 1.055 139 V CB -1.398 30.542 31.823 0.195 0.000 0.657 139 V HN 0.614 nan 8.190 nan 0.000 0.455 140 A N -0.531 122.302 122.820 0.022 0.000 2.067 140 A HA -0.091 4.230 4.320 0.001 0.000 0.219 140 A C 2.324 179.865 177.584 -0.073 0.000 1.158 140 A CA 1.565 53.595 52.037 -0.010 0.000 0.661 140 A CB -0.445 18.548 19.000 -0.012 0.000 0.801 140 A HN 0.373 nan 8.150 nan 0.000 0.452 141 V N -0.333 119.506 119.914 -0.125 0.000 2.343 141 V HA -0.222 3.899 4.120 0.001 0.000 0.247 141 V C 2.535 178.495 176.094 -0.224 0.000 1.051 141 V CA 2.013 64.202 62.300 -0.185 0.000 1.036 141 V CB -0.824 30.848 31.823 -0.251 0.000 0.654 141 V HN 0.387 nan 8.190 nan 0.000 0.451 142 V N -0.355 119.401 119.914 -0.263 0.000 2.358 142 V HA -0.302 3.819 4.120 0.001 0.000 0.246 142 V C 2.438 178.331 176.094 -0.335 0.000 1.047 142 V CA 1.908 63.989 62.300 -0.366 0.000 1.035 142 V CB -0.846 30.650 31.823 -0.544 0.000 0.658 142 V HN 0.564 nan 8.190 nan 0.000 0.452 143 Q N 0.106 119.786 119.800 -0.200 0.000 2.181 143 Q HA -0.165 4.176 4.340 0.001 0.000 0.205 143 Q C 2.375 178.314 176.000 -0.102 0.000 0.980 143 Q CA 1.639 57.371 55.803 -0.119 0.000 0.862 143 Q CB -0.430 28.305 28.738 -0.004 0.000 0.905 143 Q HN 0.684 nan 8.270 nan 0.000 0.429 144 A N 0.777 123.536 122.820 -0.101 0.000 2.070 144 A HA -0.042 4.279 4.320 0.001 0.000 0.220 144 A C 2.070 179.603 177.584 -0.084 0.000 1.159 144 A CA 1.429 53.419 52.037 -0.078 0.000 0.656 144 A CB -0.357 18.597 19.000 -0.077 0.000 0.800 144 A HN 0.366 nan 8.150 nan 0.000 0.453 145 A N -1.309 121.438 122.820 -0.121 0.000 2.275 145 A HA 0.551 4.871 4.320 0.001 0.000 0.212 145 A C 0.830 178.356 177.584 -0.097 0.000 1.201 145 A CA -0.044 51.929 52.037 -0.106 0.000 0.843 145 A CB -0.119 18.804 19.000 -0.128 0.000 0.873 145 A HN 0.408 nan 8.150 nan 0.000 0.492 146 L N 0.000 121.160 121.223 -0.106 0.000 2.949 146 L HA 0.000 4.341 4.340 0.001 0.000 0.249 146 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 146 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502