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 1bz0_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 2 H N 2.850 121.892 119.070 -0.046 0.000 2.741 2 H HA 0.647 5.210 4.556 0.010 0.000 0.282 2 H C -1.472 173.827 175.328 -0.047 0.000 1.122 2 H CA -0.344 55.678 56.048 -0.042 0.000 1.293 2 H CB 0.829 30.572 29.762 -0.031 0.000 1.415 2 H HN 0.628 nan 8.280 nan 0.000 0.472 3 L N 4.861 125.800 121.223 -0.472 0.000 2.346 3 L HA 0.184 4.530 4.340 0.011 0.000 0.276 3 L C 0.972 177.566 176.870 -0.460 0.000 1.006 3 L CA -0.895 53.698 54.840 -0.411 0.000 0.817 3 L CB 2.130 44.046 42.059 -0.238 0.000 1.272 3 L HN 0.639 nan 8.230 nan 0.000 0.421 4 T N -0.660 113.676 114.554 -0.363 0.000 2.802 4 T HA 0.143 4.499 4.350 0.011 0.000 0.305 4 T C -1.845 172.766 174.700 -0.148 0.000 1.053 4 T CA -1.177 60.792 62.100 -0.217 0.000 1.058 4 T CB 0.796 69.591 68.868 -0.122 0.000 0.988 4 T HN 0.356 nan 8.240 nan 0.000 0.539 5 P HA -0.051 nan 4.420 nan 0.000 0.218 5 P C 1.126 178.384 177.300 -0.070 0.000 1.148 5 P CA 1.025 64.081 63.100 -0.073 0.000 0.822 5 P CB 0.037 31.709 31.700 -0.047 0.000 0.784 6 E N -0.408 119.752 120.200 -0.067 0.000 2.112 6 E HA -0.115 4.241 4.350 0.011 0.000 0.190 6 E C 1.914 178.471 176.600 -0.070 0.000 0.979 6 E CA 0.954 57.320 56.400 -0.056 0.000 0.814 6 E CB -0.712 28.961 29.700 -0.044 0.000 0.762 6 E HN 0.406 nan 8.360 nan 0.000 0.460 7 E N 0.496 120.638 120.200 -0.096 0.000 2.072 7 E HA -0.165 4.191 4.350 0.011 0.000 0.191 7 E C 1.887 178.408 176.600 -0.133 0.000 0.985 7 E CA 0.917 57.247 56.400 -0.115 0.000 0.801 7 E CB -0.010 29.605 29.700 -0.141 0.000 0.750 7 E HN -0.018 nan 8.360 nan 0.000 0.452 8 K N 0.966 121.286 120.400 -0.132 0.000 2.026 8 K HA -0.136 4.191 4.320 0.011 0.000 0.208 8 K C 2.263 178.806 176.600 -0.096 0.000 1.048 8 K CA 1.725 57.934 56.287 -0.130 0.000 0.929 8 K CB -0.115 32.316 32.500 -0.115 0.000 0.713 8 K HN 0.090 nan 8.250 nan 0.000 0.439 9 S N -0.160 115.499 115.700 -0.068 0.000 2.402 9 S HA -0.068 4.409 4.470 0.011 0.000 0.229 9 S C 2.191 176.779 174.600 -0.021 0.000 1.021 9 S CA 0.817 58.994 58.200 -0.038 0.000 0.974 9 S CB -0.415 62.768 63.200 -0.028 0.000 0.800 9 S HN 0.323 nan 8.310 nan 0.000 0.484 10 A N 1.697 124.498 122.820 -0.032 0.000 1.902 10 A HA 0.055 4.381 4.320 0.011 0.000 0.217 10 A C 2.408 180.024 177.584 0.054 0.000 1.181 10 A CA 1.640 53.679 52.037 0.004 0.000 0.623 10 A CB -1.127 17.865 19.000 -0.012 0.000 0.818 10 A HN 0.419 nan 8.150 nan 0.000 0.443 11 V N -0.604 119.275 119.914 -0.058 0.000 2.261 11 V HA -0.225 3.901 4.120 0.011 0.000 0.246 11 V C 2.777 178.916 176.094 0.074 0.000 1.047 11 V CA 2.543 64.740 62.300 -0.173 0.000 1.015 11 V CB -1.179 30.361 31.823 -0.470 0.000 0.642 11 V HN 0.593 nan 8.190 nan 0.000 0.446 12 T N 0.165 114.730 114.554 0.019 0.000 2.708 12 T HA -0.169 4.187 4.350 0.011 0.000 0.266 12 T C 2.042 176.826 174.700 0.140 0.000 1.037 12 T CA 1.692 63.842 62.100 0.082 0.000 1.146 12 T CB -0.460 68.412 68.868 0.008 0.000 0.865 12 T HN 0.565 nan 8.240 nan 0.000 0.435 13 A N 1.300 124.175 122.820 0.092 0.000 1.883 13 A HA -0.039 4.287 4.320 0.011 0.000 0.217 13 A C 2.321 179.954 177.584 0.081 0.000 1.186 13 A CA 1.275 53.355 52.037 0.072 0.000 0.624 13 A CB -0.924 18.101 19.000 0.040 0.000 0.822 13 A HN 0.463 nan 8.150 nan 0.000 0.444 14 L N -1.549 119.746 121.223 0.119 0.000 2.056 14 L HA -0.149 4.197 4.340 0.011 0.000 0.207 14 L C 2.475 179.398 176.870 0.088 0.000 1.078 14 L CA 1.546 56.388 54.840 0.003 0.000 0.749 14 L CB -0.469 41.637 42.059 0.078 0.000 0.901 14 L HN 0.784 nan 8.230 nan 0.000 0.433 15 W N 0.805 122.174 121.300 0.116 0.000 2.392 15 W HA -0.146 4.519 4.660 0.009 0.000 0.279 15 W C 1.874 178.450 176.519 0.096 0.000 1.225 15 W CA 1.255 58.691 57.345 0.151 0.000 1.233 15 W CB -0.196 29.392 29.460 0.213 0.000 1.122 15 W HN 0.271 nan 8.180 nan 0.000 0.561 16 G N 0.559 109.456 108.800 0.161 0.000 2.470 16 G HA2 -0.266 3.700 3.960 0.011 0.000 0.220 16 G HA3 -0.266 3.700 3.960 0.011 0.000 0.220 16 G C 1.450 176.357 174.900 0.011 0.000 1.121 16 G CA 0.630 45.774 45.100 0.074 0.000 0.766 16 G HN 0.267 nan 8.290 nan 0.000 0.553 17 K N -0.253 120.148 120.400 0.002 0.000 2.367 17 K HA 0.229 4.556 4.320 0.011 0.000 0.194 17 K C 0.063 176.719 176.600 0.092 0.000 1.027 17 K CA -0.278 56.052 56.287 0.071 0.000 1.075 17 K CB 1.070 33.654 32.500 0.139 0.000 0.845 17 K HN 0.110 nan 8.250 nan 0.000 0.529 18 V N 3.123 122.967 119.914 -0.117 0.000 2.488 18 V HA 0.010 4.136 4.120 0.011 0.000 0.277 18 V C 0.141 176.051 176.094 -0.306 0.000 1.046 18 V CA -0.766 61.364 62.300 -0.283 0.000 0.986 18 V CB 0.851 32.172 31.823 -0.836 0.000 0.989 18 V HN 0.247 nan 8.190 nan 0.000 0.475 19 N N 4.993 123.537 118.700 -0.259 0.000 2.439 19 N HA 0.105 4.851 4.740 0.011 0.000 0.243 19 N C 0.748 176.125 175.510 -0.222 0.000 1.088 19 N CA 0.002 52.934 53.050 -0.197 0.000 0.940 19 N CB 1.496 39.886 38.487 -0.162 0.000 1.180 19 N HN 0.371 nan 8.380 nan 0.000 0.505 20 V N 2.968 122.771 119.914 -0.185 0.000 2.392 20 V HA -0.242 3.884 4.120 0.011 0.000 0.249 20 V C 1.448 177.499 176.094 -0.072 0.000 1.059 20 V CA 1.712 63.940 62.300 -0.119 0.000 1.051 20 V CB -0.345 31.483 31.823 0.007 0.000 0.658 20 V HN 0.591 nan 8.190 nan 0.000 0.455 21 D N -0.085 120.277 120.400 -0.062 0.000 2.087 21 D HA -0.184 4.463 4.640 0.011 0.000 0.192 21 D C 2.206 178.464 176.300 -0.071 0.000 0.993 21 D CA 1.543 55.514 54.000 -0.047 0.000 0.828 21 D CB -0.248 40.529 40.800 -0.039 0.000 0.968 21 D HN 0.533 nan 8.370 nan 0.000 0.448 22 E N 0.121 120.257 120.200 -0.106 0.000 2.031 22 E HA -0.110 4.247 4.350 0.011 0.000 0.193 22 E C 2.317 178.824 176.600 -0.155 0.000 0.994 22 E CA 0.657 56.979 56.400 -0.130 0.000 0.800 22 E CB 0.065 29.662 29.700 -0.172 0.000 0.752 22 E HN 0.037 nan 8.360 nan 0.000 0.447 23 V N 0.667 120.459 119.914 -0.204 0.000 2.427 23 V HA -0.176 3.950 4.120 0.011 0.000 0.248 23 V C 2.293 178.316 176.094 -0.118 0.000 1.051 23 V CA 1.875 64.053 62.300 -0.203 0.000 1.048 23 V CB -0.849 30.809 31.823 -0.275 0.000 0.666 23 V HN 0.407 nan 8.190 nan 0.000 0.456 24 G N 0.227 108.977 108.800 -0.084 0.000 2.446 24 G HA2 -0.185 3.781 3.960 0.011 0.000 0.217 24 G HA3 -0.185 3.781 3.960 0.011 0.000 0.217 24 G C 1.645 176.519 174.900 -0.044 0.000 1.168 24 G CA 0.987 46.061 45.100 -0.043 0.000 0.771 24 G HN 0.573 nan 8.290 nan 0.000 0.551 25 G N 0.097 108.868 108.800 -0.047 0.000 2.418 25 G HA2 -0.142 3.825 3.960 0.011 0.000 0.217 25 G HA3 -0.142 3.825 3.960 0.011 0.000 0.217 25 G C 1.650 176.523 174.900 -0.045 0.000 1.158 25 G CA 1.076 46.153 45.100 -0.039 0.000 0.771 25 G HN 0.391 nan 8.290 nan 0.000 0.545 26 E N 0.600 120.764 120.200 -0.061 0.000 2.047 26 E HA -0.066 4.290 4.350 0.011 0.000 0.191 26 E C 2.986 179.553 176.600 -0.055 0.000 0.987 26 E CA 0.972 57.338 56.400 -0.058 0.000 0.799 26 E CB -0.264 29.396 29.700 -0.067 0.000 0.752 26 E HN 0.317 nan 8.360 nan 0.000 0.449 27 A N 1.223 124.007 122.820 -0.059 0.000 1.858 27 A HA -0.188 4.139 4.320 0.011 0.000 0.216 27 A C 2.245 179.809 177.584 -0.033 0.000 1.190 27 A CA 1.372 53.379 52.037 -0.050 0.000 0.617 27 A CB -0.756 18.206 19.000 -0.063 0.000 0.827 27 A HN 0.264 nan 8.150 nan 0.000 0.443 28 L N 0.018 121.222 121.223 -0.031 0.000 2.046 28 L HA -0.016 4.330 4.340 0.011 0.000 0.208 28 L C 2.439 179.279 176.870 -0.049 0.000 1.077 28 L CA 2.230 57.054 54.840 -0.027 0.000 0.747 28 L CB -0.927 41.120 42.059 -0.019 0.000 0.896 28 L HN 0.330 nan 8.230 nan 0.000 0.432 29 G N -0.949 107.823 108.800 -0.048 0.000 2.418 29 G HA2 -0.255 3.711 3.960 0.011 0.000 0.217 29 G HA3 -0.255 3.711 3.960 0.011 0.000 0.217 29 G C 1.751 176.615 174.900 -0.061 0.000 1.158 29 G CA 0.734 45.803 45.100 -0.052 0.000 0.771 29 G HN 0.370 nan 8.290 nan 0.000 0.545 30 R N -0.591 119.872 120.500 -0.062 0.000 2.096 30 R HA 0.030 4.377 4.340 0.011 0.000 0.235 30 R C 2.480 178.733 176.300 -0.078 0.000 1.127 30 R CA 0.960 57.011 56.100 -0.082 0.000 0.968 30 R CB -0.459 29.791 30.300 -0.083 0.000 0.861 30 R HN 0.378 nan 8.270 nan 0.000 0.440 31 L N 0.740 121.949 121.223 -0.023 0.000 2.012 31 L HA -0.167 4.179 4.340 0.011 0.000 0.210 31 L C 1.782 178.638 176.870 -0.023 0.000 1.073 31 L CA 1.686 56.551 54.840 0.042 0.000 0.748 31 L CB -0.311 41.791 42.059 0.071 0.000 0.891 31 L HN 0.065 nan 8.230 nan 0.000 0.431 32 L N -1.354 119.841 121.223 -0.046 0.000 2.201 32 L HA -0.094 4.253 4.340 0.011 0.000 0.212 32 L C 2.317 179.130 176.870 -0.094 0.000 1.105 32 L CA 1.094 55.901 54.840 -0.054 0.000 0.775 32 L CB -0.851 41.178 42.059 -0.050 0.000 0.913 32 L HN 0.125 nan 8.230 nan 0.000 0.440 33 V N -1.921 117.922 119.914 -0.118 0.000 2.379 33 V HA -0.121 4.006 4.120 0.011 0.000 0.243 33 V C 2.272 178.232 176.094 -0.224 0.000 1.035 33 V CA 1.005 63.224 62.300 -0.136 0.000 1.035 33 V CB 0.003 31.756 31.823 -0.117 0.000 0.673 33 V HN 0.166 nan 8.190 nan 0.000 0.457 34 V N -1.384 118.323 119.914 -0.344 0.000 2.453 34 V HA -0.096 4.030 4.120 0.011 0.000 0.247 34 V C 0.678 176.232 176.094 -0.901 0.000 1.048 34 V CA 1.294 63.219 62.300 -0.625 0.000 1.049 34 V CB -0.548 30.815 31.823 -0.767 0.000 0.672 34 V HN 0.609 nan 8.190 nan 0.000 0.457 35 Y N 0.163 120.201 120.300 -0.437 0.000 2.748 35 Y HA 0.393 4.949 4.550 0.010 0.000 0.359 35 Y C -1.767 173.599 175.900 -0.890 0.000 1.030 35 Y CA -3.010 54.458 58.100 -1.054 0.000 1.169 35 Y CB 0.526 38.339 38.460 -1.078 0.000 1.127 35 Y HN 0.123 nan 8.280 nan 0.000 0.644 36 P HA -0.173 nan 4.420 nan 0.000 0.222 36 P C 1.130 178.436 177.300 0.010 0.000 1.147 36 P CA 1.405 64.440 63.100 -0.109 0.000 0.790 36 P CB -0.046 31.657 31.700 0.004 0.000 0.780 37 W N 1.083 122.436 121.300 0.088 0.000 2.421 37 W HA -0.104 4.561 4.660 0.010 0.000 0.270 37 W C 1.667 178.209 176.519 0.038 0.000 1.233 37 W CA 1.510 58.878 57.345 0.039 0.000 1.226 37 W CB -2.538 26.941 29.460 0.032 0.000 1.121 37 W HN -0.047 nan 8.180 nan 0.000 0.579 38 T N -1.431 113.077 114.554 -0.077 0.000 2.977 38 T HA -0.198 4.158 4.350 0.011 0.000 0.271 38 T C 1.503 176.352 174.700 0.249 0.000 1.105 38 T CA 1.516 63.698 62.100 0.137 0.000 1.116 38 T CB -0.573 68.352 68.868 0.095 0.000 0.878 38 T HN 0.485 nan 8.240 nan 0.000 0.509 39 Q N 1.041 120.926 119.800 0.142 0.000 2.364 39 Q HA -0.081 4.265 4.340 0.011 0.000 0.209 39 Q C 2.511 178.532 176.000 0.035 0.000 0.977 39 Q CA 1.023 56.932 55.803 0.177 0.000 0.885 39 Q CB -0.325 28.469 28.738 0.093 0.000 0.941 39 Q HN 0.775 nan 8.270 nan 0.000 0.464 40 R N -0.042 120.363 120.500 -0.158 0.000 2.200 40 R HA -0.139 4.207 4.340 0.011 0.000 0.234 40 R C 0.825 176.782 176.300 -0.571 0.000 1.127 40 R CA 1.344 57.217 56.100 -0.378 0.000 0.989 40 R CB -0.325 29.668 30.300 -0.512 0.000 0.869 40 R HN 0.178 nan 8.270 nan 0.000 0.459 41 F N -0.421 119.334 119.950 -0.324 0.000 2.765 41 F HA 0.259 4.791 4.527 0.008 0.000 0.302 41 F C 0.270 175.420 175.800 -1.084 0.000 1.111 41 F CA -0.105 57.460 58.000 -0.726 0.000 1.359 41 F CB 0.373 38.758 39.000 -1.025 0.000 1.097 41 F HN -0.109 nan 8.300 nan 0.000 0.577 42 F N -0.701 119.135 119.950 -0.190 0.000 2.790 42 F HA 0.283 4.816 4.527 0.010 0.000 0.371 42 F C 1.375 177.047 175.800 -0.214 0.000 1.293 42 F CA -0.731 56.981 58.000 -0.480 0.000 1.205 42 F CB -0.212 38.344 39.000 -0.741 0.000 1.047 42 F HN -0.208 nan 8.300 nan 0.000 0.510 43 E N 0.334 120.526 120.200 -0.013 0.000 2.171 43 E HA -0.183 4.174 4.350 0.011 0.000 0.197 43 E C 2.077 178.745 176.600 0.113 0.000 0.997 43 E CA 1.674 58.099 56.400 0.042 0.000 0.810 43 E CB -0.186 29.517 29.700 0.005 0.000 0.738 43 E HN 0.406 nan 8.360 nan 0.000 0.467 44 S N -0.490 115.307 115.700 0.162 0.000 2.631 44 S HA 0.050 4.526 4.470 0.011 0.000 0.217 44 S C 1.224 176.051 174.600 0.378 0.000 0.958 44 S CA -0.280 58.056 58.200 0.226 0.000 0.920 44 S CB -0.250 63.070 63.200 0.199 0.000 0.776 44 S HN -0.021 nan 8.310 nan 0.000 0.517 45 F N 2.658 122.667 119.950 0.098 0.000 2.780 45 F HA 0.422 4.953 4.527 0.007 0.000 0.299 45 F C 1.835 177.663 175.800 0.047 0.000 1.146 45 F CA -0.288 57.760 58.000 0.079 0.000 1.428 45 F CB -0.360 38.698 39.000 0.096 0.000 1.115 45 F HN 0.524 nan 8.300 nan 0.000 0.583 46 G N -0.051 108.880 108.800 0.218 0.000 2.445 46 G HA2 -0.212 3.754 3.960 0.011 0.000 0.212 46 G HA3 -0.212 3.754 3.960 0.011 0.000 0.212 46 G C -1.032 173.932 174.900 0.107 0.000 1.217 46 G CA -0.532 44.638 45.100 0.117 0.000 1.002 46 G HN 0.077 nan 8.290 nan 0.000 0.574 47 D N 0.976 121.419 120.400 0.071 0.000 2.339 47 D HA 0.512 5.158 4.640 0.011 0.000 0.256 47 D C 1.191 177.525 176.300 0.057 0.000 1.214 47 D CA 0.137 54.169 54.000 0.054 0.000 0.877 47 D CB 0.307 41.127 40.800 0.033 0.000 1.111 47 D HN 0.462 nan 8.370 nan 0.000 0.478 48 L N 2.874 124.130 121.223 0.055 0.000 3.358 48 L HA 0.082 4.429 4.340 0.011 0.000 0.301 48 L C 1.849 178.736 176.870 0.027 0.000 1.276 48 L CA -0.161 54.706 54.840 0.046 0.000 1.028 48 L CB 0.224 42.323 42.059 0.066 0.000 1.421 48 L HN 0.341 nan 8.230 nan 0.000 0.604 49 S N -0.909 114.806 115.700 0.024 0.000 2.368 49 S HA -0.058 4.419 4.470 0.011 0.000 0.224 49 S C 1.114 175.718 174.600 0.007 0.000 1.029 49 S CA 1.075 59.285 58.200 0.016 0.000 0.988 49 S CB -0.415 62.795 63.200 0.016 0.000 0.838 49 S HN 0.486 nan 8.310 nan 0.000 0.462 50 T N -2.595 111.960 114.554 0.002 0.000 2.930 50 T HA 0.613 4.969 4.350 0.011 0.000 0.290 50 T C -2.667 172.024 174.700 -0.014 0.000 1.052 50 T CA -1.985 60.111 62.100 -0.007 0.000 1.017 50 T CB 1.563 70.428 68.868 -0.006 0.000 1.137 50 T HN -0.171 nan 8.240 nan 0.000 0.511 51 P HA -0.046 nan 4.420 nan 0.000 0.216 51 P C 1.053 178.337 177.300 -0.027 0.000 1.150 51 P CA 0.989 64.068 63.100 -0.034 0.000 0.837 51 P CB 0.055 31.729 31.700 -0.043 0.000 0.786 52 D N -0.539 119.848 120.400 -0.021 0.000 2.117 52 D HA -0.116 4.530 4.640 0.011 0.000 0.198 52 D C 1.970 178.263 176.300 -0.012 0.000 0.982 52 D CA 1.486 55.476 54.000 -0.017 0.000 0.828 52 D CB -0.368 40.424 40.800 -0.014 0.000 0.967 52 D HN 0.077 nan 8.370 nan 0.000 0.464 53 A N 1.189 124.005 122.820 -0.007 0.000 1.858 53 A HA -0.143 4.184 4.320 0.011 0.000 0.216 53 A C 2.614 180.199 177.584 0.003 0.000 1.190 53 A CA 1.264 53.301 52.037 0.001 0.000 0.617 53 A CB -0.906 18.098 19.000 0.007 0.000 0.827 53 A HN 0.108 nan 8.150 nan 0.000 0.443 54 V N 0.168 120.081 119.914 -0.001 0.000 2.255 54 V HA -0.319 3.807 4.120 0.011 0.000 0.247 54 V C 2.712 178.800 176.094 -0.010 0.000 1.051 54 V CA 2.185 64.485 62.300 -0.001 0.000 1.018 54 V CB -0.714 31.100 31.823 -0.015 0.000 0.641 54 V HN 0.521 nan 8.190 nan 0.000 0.445 55 M N 0.391 119.979 119.600 -0.020 0.000 2.213 55 M HA -0.025 4.461 4.480 0.011 0.000 0.263 55 M C 2.053 178.341 176.300 -0.021 0.000 1.062 55 M CA 1.919 57.205 55.300 -0.025 0.000 1.105 55 M CB -1.572 31.011 32.600 -0.030 0.000 1.385 55 M HN 0.448 nan 8.290 nan 0.000 0.417 56 G N 0.079 108.869 108.800 -0.017 0.000 3.189 56 G HA2 -0.053 3.914 3.960 0.011 0.000 0.225 56 G HA3 -0.053 3.914 3.960 0.011 0.000 0.225 56 G C 0.492 175.381 174.900 -0.018 0.000 1.159 56 G CA -0.297 44.792 45.100 -0.018 0.000 0.763 56 G HN 0.380 nan 8.290 nan 0.000 0.549 57 N N 1.533 120.225 118.700 -0.013 0.000 2.452 57 N HA 0.090 4.836 4.740 0.011 0.000 0.266 57 N C -1.123 174.362 175.510 -0.042 0.000 1.175 57 N CA -1.480 51.560 53.050 -0.016 0.000 0.945 57 N CB 2.245 40.739 38.487 0.012 0.000 1.063 57 N HN -0.028 nan 8.380 nan 0.000 0.472 58 P HA -0.065 nan 4.420 nan 0.000 0.219 58 P C 0.591 177.809 177.300 -0.137 0.000 1.150 58 P CA 1.207 64.260 63.100 -0.077 0.000 0.814 58 P CB 0.527 32.187 31.700 -0.066 0.000 0.787 59 K N -0.283 119.977 120.400 -0.234 0.000 2.155 59 K HA -0.027 4.299 4.320 0.011 0.000 0.203 59 K C 2.114 178.451 176.600 -0.439 0.000 1.052 59 K CA 0.742 56.713 56.287 -0.527 0.000 0.948 59 K CB -0.912 30.984 32.500 -1.005 0.000 0.728 59 K HN -0.063 nan 8.250 nan 0.000 0.448 60 V N 1.636 121.469 119.914 -0.135 0.000 2.261 60 V HA -0.291 3.835 4.120 0.011 0.000 0.246 60 V C 1.926 178.043 176.094 0.039 0.000 1.047 60 V CA 1.754 64.096 62.300 0.070 0.000 1.015 60 V CB -0.346 31.514 31.823 0.061 0.000 0.642 60 V HN 0.292 nan 8.190 nan 0.000 0.446 61 K N 0.342 120.734 120.400 -0.013 0.000 2.063 61 K HA -0.167 4.159 4.320 0.011 0.000 0.208 61 K C 2.313 178.913 176.600 -0.001 0.000 1.048 61 K CA 1.560 57.839 56.287 -0.014 0.000 0.928 61 K CB -0.481 32.002 32.500 -0.029 0.000 0.713 61 K HN 0.476 nan 8.250 nan 0.000 0.442 62 A N 1.166 123.979 122.820 -0.012 0.000 1.877 62 A HA -0.235 4.091 4.320 0.011 0.000 0.216 62 A C 2.015 179.651 177.584 0.085 0.000 1.186 62 A CA 1.883 53.927 52.037 0.011 0.000 0.620 62 A CB -0.775 18.206 19.000 -0.032 0.000 0.822 62 A HN 0.347 nan 8.150 nan 0.000 0.443 63 H N -0.371 118.721 119.070 0.036 0.000 2.357 63 H HA 0.000 4.563 4.556 0.011 0.000 0.301 63 H C 2.230 177.633 175.328 0.125 0.000 1.082 63 H CA 1.639 57.780 56.048 0.155 0.000 1.342 63 H CB -0.687 29.288 29.762 0.355 0.000 1.389 63 H HN 0.348 nan 8.280 nan 0.000 0.511 64 G N 0.522 109.344 108.800 0.037 0.000 2.469 64 G HA2 -0.375 3.591 3.960 0.011 0.000 0.219 64 G HA3 -0.375 3.591 3.960 0.011 0.000 0.219 64 G C 1.732 176.615 174.900 -0.029 0.000 1.150 64 G CA 1.039 46.124 45.100 -0.025 0.000 0.763 64 G HN 0.474 nan 8.290 nan 0.000 0.561 65 K N 0.537 120.933 120.400 -0.006 0.000 2.097 65 K HA -0.069 4.257 4.320 0.011 0.000 0.206 65 K C 2.472 179.089 176.600 0.028 0.000 1.049 65 K CA 1.275 57.570 56.287 0.013 0.000 0.933 65 K CB -0.170 32.338 32.500 0.014 0.000 0.717 65 K HN 0.240 nan 8.250 nan 0.000 0.442 66 K N 0.269 120.671 120.400 0.004 0.000 2.026 66 K HA -0.102 4.225 4.320 0.011 0.000 0.208 66 K C 2.103 178.717 176.600 0.023 0.000 1.048 66 K CA 1.495 57.795 56.287 0.021 0.000 0.929 66 K CB -0.160 32.359 32.500 0.030 0.000 0.713 66 K HN -0.013 nan 8.250 nan 0.000 0.439 67 V N 2.163 122.030 119.914 -0.080 0.000 2.255 67 V HA -0.247 3.879 4.120 0.011 0.000 0.247 67 V C 2.310 178.484 176.094 0.133 0.000 1.051 67 V CA 1.596 63.896 62.300 0.000 0.000 1.018 67 V CB -0.366 31.400 31.823 -0.095 0.000 0.641 67 V HN 0.334 nan 8.190 nan 0.000 0.445 68 L N 0.062 121.363 121.223 0.129 0.000 2.217 68 L HA -0.057 4.290 4.340 0.011 0.000 0.211 68 L C 2.523 179.618 176.870 0.375 0.000 1.107 68 L CA 1.601 56.599 54.840 0.264 0.000 0.783 68 L CB -1.067 41.110 42.059 0.198 0.000 0.919 68 L HN 0.511 nan 8.230 nan 0.000 0.442 69 G N -0.490 108.455 108.800 0.240 0.000 2.418 69 G HA2 -0.262 3.704 3.960 0.011 0.000 0.217 69 G HA3 -0.262 3.704 3.960 0.011 0.000 0.217 69 G C 1.719 176.762 174.900 0.238 0.000 1.158 69 G CA 0.790 46.026 45.100 0.228 0.000 0.771 69 G HN 0.482 nan 8.290 nan 0.000 0.545 70 A N 0.273 123.232 122.820 0.232 0.000 1.930 70 A HA 0.121 4.447 4.320 0.011 0.000 0.217 70 A C 2.148 179.932 177.584 0.332 0.000 1.175 70 A CA 1.425 53.605 52.037 0.238 0.000 0.627 70 A CB -0.520 18.625 19.000 0.242 0.000 0.815 70 A HN 0.392 nan 8.150 nan 0.000 0.443 71 F N 1.678 121.761 119.950 0.222 0.000 2.126 71 F HA -0.194 4.339 4.527 0.010 0.000 0.299 71 F C 2.501 178.368 175.800 0.111 0.000 1.096 71 F CA 1.958 60.070 58.000 0.186 0.000 1.255 71 F CB -0.239 38.824 39.000 0.106 0.000 0.997 71 F HN 0.218 nan 8.300 nan 0.000 0.479 72 S N 0.236 116.133 115.700 0.328 0.000 2.383 72 S HA -0.218 4.258 4.470 0.011 0.000 0.229 72 S C 1.511 176.130 174.600 0.032 0.000 1.030 72 S CA 1.442 59.775 58.200 0.221 0.000 1.002 72 S CB -0.559 62.970 63.200 0.548 0.000 0.829 72 S HN 0.450 nan 8.310 nan 0.000 0.467 73 D N 1.474 121.917 120.400 0.071 0.000 2.149 73 D HA -0.051 4.596 4.640 0.011 0.000 0.198 73 D C 2.101 178.408 176.300 0.011 0.000 0.990 73 D CA 1.295 55.316 54.000 0.035 0.000 0.839 73 D CB -0.813 39.979 40.800 -0.014 0.000 0.948 73 D HN 0.498 nan 8.370 nan 0.000 0.460 74 G N 0.012 108.754 108.800 -0.096 0.000 2.484 74 G HA2 -0.147 3.820 3.960 0.011 0.000 0.218 74 G HA3 -0.147 3.820 3.960 0.011 0.000 0.218 74 G C 1.463 176.264 174.900 -0.164 0.000 1.130 74 G CA 0.007 45.047 45.100 -0.099 0.000 0.784 74 G HN 0.157 nan 8.290 nan 0.000 0.543 75 L N 1.076 122.113 121.223 -0.310 0.000 2.201 75 L HA 0.176 4.522 4.340 0.011 0.000 0.212 75 L C 2.966 179.680 176.870 -0.260 0.000 1.105 75 L CA 1.288 55.905 54.840 -0.371 0.000 0.775 75 L CB -0.537 41.196 42.059 -0.543 0.000 0.913 75 L HN 0.269 nan 8.230 nan 0.000 0.440 76 A N -1.928 120.747 122.820 -0.243 0.000 2.119 76 A HA -0.068 4.258 4.320 0.011 0.000 0.216 76 A C 0.509 177.647 177.584 -0.744 0.000 1.152 76 A CA 0.687 52.463 52.037 -0.434 0.000 0.708 76 A CB -0.684 18.070 19.000 -0.410 0.000 0.805 76 A HN 0.587 nan 8.150 nan 0.000 0.460 77 H N -1.632 117.347 119.070 -0.151 0.000 2.674 77 H HA 0.312 4.875 4.556 0.011 0.000 0.235 77 H C 0.550 175.802 175.328 -0.126 0.000 1.330 77 H CA -0.648 55.318 56.048 -0.136 0.000 1.052 77 H CB 0.262 29.927 29.762 -0.161 0.000 1.954 77 H HN 0.144 nan 8.280 nan 0.000 0.566 78 L N 1.604 122.775 121.223 -0.087 0.000 2.261 78 L HA -0.156 4.191 4.340 0.011 0.000 0.216 78 L C 1.774 178.610 176.870 -0.056 0.000 1.114 78 L CA 1.745 56.530 54.840 -0.093 0.000 0.777 78 L CB -0.312 41.662 42.059 -0.141 0.000 0.910 78 L HN 0.624 nan 8.230 nan 0.000 0.440 79 D N -2.740 117.636 120.400 -0.040 0.000 2.348 79 D HA -0.092 4.554 4.640 0.011 0.000 0.211 79 D C 0.528 176.819 176.300 -0.015 0.000 0.998 79 D CA 0.237 54.222 54.000 -0.024 0.000 0.873 79 D CB -0.043 40.742 40.800 -0.025 0.000 0.925 79 D HN 0.247 nan 8.370 nan 0.000 0.524 80 N N 0.263 118.960 118.700 -0.005 0.000 2.687 80 N HA 0.171 4.917 4.740 0.011 0.000 0.275 80 N C 0.799 176.297 175.510 -0.020 0.000 1.789 80 N CA -0.211 52.828 53.050 -0.017 0.000 0.806 80 N CB 0.349 38.824 38.487 -0.021 0.000 1.256 80 N HN -0.018 nan 8.380 nan 0.000 0.500 81 L N 0.264 121.490 121.223 0.006 0.000 2.017 81 L HA -0.091 4.255 4.340 0.011 0.000 0.208 81 L C 1.986 178.920 176.870 0.107 0.000 1.073 81 L CA 1.137 56.034 54.840 0.094 0.000 0.745 81 L CB -0.076 42.036 42.059 0.087 0.000 0.894 81 L HN 0.292 nan 8.230 nan 0.000 0.432 82 K N -0.013 120.384 120.400 -0.004 0.000 2.063 82 K HA -0.149 4.177 4.320 0.011 0.000 0.208 82 K C 2.068 178.661 176.600 -0.012 0.000 1.048 82 K CA 1.482 57.739 56.287 -0.050 0.000 0.928 82 K CB -0.507 31.834 32.500 -0.267 0.000 0.713 82 K HN 0.391 nan 8.250 nan 0.000 0.442 83 G N -0.238 108.531 108.800 -0.051 0.000 2.408 83 G HA2 -0.206 3.760 3.960 0.011 0.000 0.217 83 G HA3 -0.206 3.760 3.960 0.011 0.000 0.217 83 G C 1.434 176.254 174.900 -0.132 0.000 1.150 83 G CA 1.194 46.253 45.100 -0.068 0.000 0.776 83 G HN 0.231 nan 8.290 nan 0.000 0.542 84 T N 0.888 115.313 114.554 -0.214 0.000 2.746 84 T HA -0.066 4.290 4.350 0.011 0.000 0.267 84 T C 1.641 176.027 174.700 -0.523 0.000 1.039 84 T CA 0.902 62.723 62.100 -0.465 0.000 1.142 84 T CB -0.264 68.210 68.868 -0.657 0.000 0.866 84 T HN 0.237 nan 8.240 nan 0.000 0.444 85 F N 0.671 120.564 119.950 -0.094 0.000 2.693 85 F HA 0.521 5.054 4.527 0.009 0.000 0.303 85 F C 2.054 177.843 175.800 -0.018 0.000 1.097 85 F CA -0.692 57.267 58.000 -0.068 0.000 1.330 85 F CB -0.543 38.396 39.000 -0.101 0.000 1.067 85 F HN 0.080 nan 8.300 nan 0.000 0.565 86 A N 0.118 123.001 122.820 0.105 0.000 1.892 86 A HA -0.227 4.099 4.320 0.011 0.000 0.218 86 A C 2.332 179.977 177.584 0.101 0.000 1.188 86 A CA 2.659 54.766 52.037 0.116 0.000 0.631 86 A CB -1.193 17.851 19.000 0.073 0.000 0.822 86 A HN 0.315 nan 8.150 nan 0.000 0.447 87 T N 0.422 115.013 114.554 0.061 0.000 2.708 87 T HA -0.095 4.261 4.350 0.011 0.000 0.266 87 T C 1.818 176.580 174.700 0.103 0.000 1.037 87 T CA 1.500 63.633 62.100 0.056 0.000 1.146 87 T CB -0.402 68.478 68.868 0.021 0.000 0.865 87 T HN 0.357 nan 8.240 nan 0.000 0.435 88 L N 0.888 122.201 121.223 0.151 0.000 2.131 88 L HA -0.094 4.252 4.340 0.011 0.000 0.210 88 L C 2.884 179.941 176.870 0.312 0.000 1.092 88 L CA 0.912 55.907 54.840 0.258 0.000 0.759 88 L CB -0.577 41.663 42.059 0.301 0.000 0.903 88 L HN 0.303 nan 8.230 nan 0.000 0.435 89 S N 0.029 115.859 115.700 0.216 0.000 2.348 89 S HA -0.227 4.250 4.470 0.011 0.000 0.221 89 S C 1.830 176.525 174.600 0.159 0.000 1.033 89 S CA 1.613 59.948 58.200 0.226 0.000 1.010 89 S CB -0.096 63.243 63.200 0.233 0.000 0.891 89 S HN 0.450 nan 8.310 nan 0.000 0.442 90 E N 0.330 120.586 120.200 0.095 0.000 2.077 90 E HA -0.161 4.196 4.350 0.011 0.000 0.193 90 E C 2.115 178.709 176.600 -0.011 0.000 0.989 90 E CA 1.308 57.717 56.400 0.016 0.000 0.800 90 E CB -0.330 29.383 29.700 0.023 0.000 0.746 90 E HN 0.455 nan 8.360 nan 0.000 0.452 91 L N 0.693 121.939 121.223 0.039 0.000 2.012 91 L HA -0.203 4.143 4.340 0.011 0.000 0.210 91 L C 1.971 178.787 176.870 -0.090 0.000 1.073 91 L CA 2.051 56.877 54.840 -0.023 0.000 0.748 91 L CB -0.473 41.584 42.059 -0.003 0.000 0.891 91 L HN 0.074 nan 8.230 nan 0.000 0.431 92 H N -2.051 117.023 119.070 0.008 0.000 2.457 92 H HA -0.137 4.428 4.556 0.014 0.000 0.294 92 H C 2.343 177.622 175.328 -0.081 0.000 1.064 92 H CA 1.639 57.729 56.048 0.071 0.000 1.330 92 H CB -0.425 29.556 29.762 0.365 0.000 1.395 92 H HN 0.579 nan 8.280 nan 0.000 0.541 93 C N 0.282 119.413 119.300 -0.281 0.000 2.543 93 C HA -0.080 4.387 4.460 0.011 0.000 0.281 93 C C 2.233 177.039 174.990 -0.307 0.000 1.276 93 C CA 0.959 59.577 59.018 -0.665 0.000 1.700 93 C CB -0.424 26.581 27.740 -1.225 0.000 2.093 93 C HN 0.538 nan 8.230 nan 0.000 0.488 94 D N 0.403 120.670 120.400 -0.222 0.000 2.149 94 D HA -0.049 4.597 4.640 0.011 0.000 0.201 94 D C 2.233 178.364 176.300 -0.282 0.000 0.972 94 D CA 1.106 55.028 54.000 -0.130 0.000 0.835 94 D CB -0.301 40.493 40.800 -0.010 0.000 0.966 94 D HN 0.518 nan 8.370 nan 0.000 0.476 95 K N 0.115 120.323 120.400 -0.319 0.000 2.214 95 K HA 0.202 4.528 4.320 0.011 0.000 0.201 95 K C 2.242 178.523 176.600 -0.532 0.000 1.049 95 K CA 0.157 56.239 56.287 -0.341 0.000 0.978 95 K CB 0.119 32.514 32.500 -0.174 0.000 0.842 95 K HN 0.182 nan 8.250 nan 0.000 0.474 96 L N 0.218 121.177 121.223 -0.440 0.000 2.416 96 L HA 0.100 4.447 4.340 0.011 0.000 0.216 96 L C -0.188 176.566 176.870 -0.194 0.000 1.098 96 L CA 0.105 54.767 54.840 -0.297 0.000 0.840 96 L CB -0.532 41.375 42.059 -0.253 0.000 0.981 96 L HN 0.292 nan 8.230 nan 0.000 0.462 97 H N -0.819 118.278 119.070 0.044 0.000 2.770 97 H HA -0.104 4.458 4.556 0.009 0.000 0.309 97 H C -0.253 175.186 175.328 0.186 0.000 1.206 97 H CA 0.165 56.277 56.048 0.106 0.000 1.147 97 H CB -2.198 27.625 29.762 0.102 0.000 1.422 97 H HN 0.075 nan 8.280 nan 0.000 0.420 98 V N 1.443 121.441 119.914 0.140 0.000 2.406 98 V HA 0.038 4.165 4.120 0.011 0.000 0.272 98 V C 1.065 177.144 176.094 -0.026 0.000 1.043 98 V CA -0.552 61.649 62.300 -0.164 0.000 0.915 98 V CB 1.716 33.313 31.823 -0.377 0.000 0.988 98 V HN 0.276 nan 8.190 nan 0.000 0.466 99 D N 8.052 128.452 120.400 0.000 0.000 2.487 99 D HA 0.063 4.710 4.640 0.011 0.000 0.243 99 D C -1.443 174.570 176.300 -0.478 0.000 1.154 99 D CA -1.643 52.294 54.000 -0.106 0.000 0.876 99 D CB 1.755 42.575 40.800 0.034 0.000 1.161 99 D HN 0.245 nan 8.370 nan 0.000 0.478 100 P HA -0.120 nan 4.420 nan 0.000 0.228 100 P C 0.929 177.873 177.300 -0.592 0.000 1.151 100 P CA 0.635 63.181 63.100 -0.923 0.000 0.770 100 P CB 0.279 31.599 31.700 -0.633 0.000 0.786 101 E N 0.901 120.897 120.200 -0.340 0.000 2.209 101 E HA -0.206 4.150 4.350 0.011 0.000 0.196 101 E C 1.510 177.998 176.600 -0.187 0.000 0.993 101 E CA 1.491 57.783 56.400 -0.180 0.000 0.819 101 E CB -1.085 28.564 29.700 -0.085 0.000 0.745 101 E HN 0.258 nan 8.360 nan 0.000 0.477 102 N N -0.978 117.541 118.700 -0.300 0.000 2.223 102 N HA -0.121 4.625 4.740 0.011 0.000 0.185 102 N C 1.057 176.479 175.510 -0.146 0.000 1.016 102 N CA 1.246 54.162 53.050 -0.223 0.000 0.863 102 N CB -0.186 38.134 38.487 -0.278 0.000 0.983 102 N HN 0.160 nan 8.380 nan 0.000 0.429 103 F N 0.940 120.841 119.950 -0.081 0.000 2.186 103 F HA 0.002 4.534 4.527 0.009 0.000 0.299 103 F C 2.243 178.003 175.800 -0.067 0.000 1.090 103 F CA 0.751 58.696 58.000 -0.092 0.000 1.307 103 F CB -0.634 38.284 39.000 -0.137 0.000 1.019 103 F HN -0.091 nan 8.300 nan 0.000 0.489 104 R N 0.199 120.748 120.500 0.082 0.000 2.075 104 R HA -0.075 4.271 4.340 0.011 0.000 0.232 104 R C 2.282 178.577 176.300 -0.009 0.000 1.126 104 R CA 1.056 57.175 56.100 0.031 0.000 0.963 104 R CB -0.670 29.628 30.300 -0.005 0.000 0.858 104 R HN 0.262 nan 8.270 nan 0.000 0.435 105 L N 0.093 121.272 121.223 -0.073 0.000 2.046 105 L HA -0.183 4.164 4.340 0.011 0.000 0.208 105 L C 2.273 179.123 176.870 -0.033 0.000 1.077 105 L CA 0.785 55.527 54.840 -0.163 0.000 0.747 105 L CB -0.486 41.366 42.059 -0.345 0.000 0.896 105 L HN 0.211 nan 8.230 nan 0.000 0.432 106 L N 0.372 121.605 121.223 0.017 0.000 2.046 106 L HA -0.095 4.251 4.340 0.011 0.000 0.208 106 L C 2.376 179.258 176.870 0.021 0.000 1.077 106 L CA 2.120 56.986 54.840 0.042 0.000 0.747 106 L CB -1.101 41.002 42.059 0.074 0.000 0.896 106 L HN 0.148 nan 8.230 nan 0.000 0.432 107 G N -0.678 108.143 108.800 0.036 0.000 2.476 107 G HA2 -0.350 3.617 3.960 0.011 0.000 0.218 107 G HA3 -0.350 3.617 3.960 0.011 0.000 0.218 107 G C 1.463 176.399 174.900 0.061 0.000 1.164 107 G CA 1.001 46.129 45.100 0.047 0.000 0.768 107 G HN 0.461 nan 8.290 nan 0.000 0.560 108 N N 0.177 118.915 118.700 0.063 0.000 2.142 108 N HA -0.073 4.674 4.740 0.011 0.000 0.186 108 N C 2.376 177.936 175.510 0.084 0.000 1.023 108 N CA 1.046 54.146 53.050 0.085 0.000 0.852 108 N CB -0.569 37.968 38.487 0.083 0.000 0.998 108 N HN 0.190 nan 8.380 nan 0.000 0.424 109 V N 1.472 121.437 119.914 0.085 0.000 2.343 109 V HA -0.180 3.946 4.120 0.011 0.000 0.247 109 V C 2.372 178.469 176.094 0.004 0.000 1.051 109 V CA 1.032 63.370 62.300 0.063 0.000 1.036 109 V CB -0.567 31.305 31.823 0.082 0.000 0.654 109 V HN 0.203 nan 8.190 nan 0.000 0.451 110 L N 0.060 121.274 121.223 -0.014 0.000 2.042 110 L HA -0.149 4.197 4.340 0.011 0.000 0.210 110 L C 2.372 179.207 176.870 -0.058 0.000 1.076 110 L CA 1.900 56.705 54.840 -0.057 0.000 0.749 110 L CB -0.579 41.412 42.059 -0.114 0.000 0.893 110 L HN 0.129 nan 8.230 nan 0.000 0.432 111 V N -1.145 118.773 119.914 0.007 0.000 2.287 111 V HA -0.383 3.744 4.120 0.011 0.000 0.248 111 V C 2.656 178.695 176.094 -0.093 0.000 1.053 111 V CA 1.979 64.297 62.300 0.030 0.000 1.027 111 V CB -0.843 31.103 31.823 0.205 0.000 0.646 111 V HN 0.665 nan 8.190 nan 0.000 0.447 112 C N -0.742 118.543 119.300 -0.024 0.000 2.413 112 C HA -0.123 4.344 4.460 0.011 0.000 0.276 112 C C 2.752 177.690 174.990 -0.087 0.000 1.248 112 C CA 1.004 60.001 59.018 -0.036 0.000 1.742 112 C CB -0.861 26.869 27.740 -0.016 0.000 2.017 112 C HN 0.454 nan 8.230 nan 0.000 0.481 113 V N 0.802 120.659 119.914 -0.094 0.000 2.358 113 V HA -0.187 3.940 4.120 0.011 0.000 0.246 113 V C 2.291 178.307 176.094 -0.130 0.000 1.047 113 V CA 1.730 63.986 62.300 -0.073 0.000 1.035 113 V CB -0.552 31.224 31.823 -0.078 0.000 0.658 113 V HN 0.553 nan 8.190 nan 0.000 0.452 114 L N 0.091 121.150 121.223 -0.273 0.000 2.046 114 L HA -0.140 4.206 4.340 0.011 0.000 0.208 114 L C 2.743 179.300 176.870 -0.522 0.000 1.077 114 L CA 1.565 56.187 54.840 -0.365 0.000 0.747 114 L CB -0.850 40.807 42.059 -0.670 0.000 0.896 114 L HN 0.353 nan 8.230 nan 0.000 0.432 115 A N -0.998 121.385 122.820 -0.728 0.000 1.902 115 A HA -0.275 4.052 4.320 0.011 0.000 0.217 115 A C 2.265 179.819 177.584 -0.050 0.000 1.181 115 A CA 1.667 53.503 52.037 -0.336 0.000 0.623 115 A CB -0.976 17.994 19.000 -0.049 0.000 0.818 115 A HN 0.514 nan 8.150 nan 0.000 0.443 116 H N -2.078 116.904 119.070 -0.147 0.000 2.353 116 H HA -0.220 4.342 4.556 0.010 0.000 0.300 116 H C 2.184 177.417 175.328 -0.159 0.000 1.090 116 H CA 2.103 58.084 56.048 -0.111 0.000 1.327 116 H CB -0.060 29.643 29.762 -0.098 0.000 1.383 116 H HN 0.720 nan 8.280 nan 0.000 0.508 117 H N -0.568 118.292 119.070 -0.351 0.000 2.333 117 H HA -0.091 4.472 4.556 0.011 0.000 0.302 117 H C 1.571 176.480 175.328 -0.698 0.000 1.075 117 H CA 2.088 57.763 56.048 -0.622 0.000 1.348 117 H CB -0.179 29.129 29.762 -0.758 0.000 1.393 117 H HN 0.223 nan 8.280 nan 0.000 0.509 118 F N -0.103 119.751 119.950 -0.160 0.000 2.754 118 F HA 0.213 4.746 4.527 0.010 0.000 0.297 118 F C 2.036 177.807 175.800 -0.049 0.000 1.122 118 F CA 0.653 58.596 58.000 -0.095 0.000 1.400 118 F CB -0.255 38.765 39.000 0.034 0.000 1.117 118 F HN 0.464 nan 8.300 nan 0.000 0.587 119 G N 0.936 109.777 108.800 0.069 0.000 2.611 119 G HA2 -0.493 3.474 3.960 0.011 0.000 0.301 119 G HA3 -0.493 3.474 3.960 0.011 0.000 0.301 119 G C 1.273 176.270 174.900 0.162 0.000 1.233 119 G CA 0.703 45.848 45.100 0.075 0.000 0.993 119 G HN 0.312 nan 8.290 nan 0.000 0.553 120 K N 0.944 121.411 120.400 0.111 0.000 2.218 120 K HA -0.134 4.193 4.320 0.011 0.000 0.205 120 K C 2.394 179.070 176.600 0.128 0.000 1.046 120 K CA 2.209 58.559 56.287 0.105 0.000 0.933 120 K CB -0.253 32.285 32.500 0.064 0.000 0.728 120 K HN 0.672 nan 8.250 nan 0.000 0.454 121 E N -0.565 119.732 120.200 0.162 0.000 2.268 121 E HA -0.161 4.195 4.350 0.011 0.000 0.195 121 E C 0.163 176.877 176.600 0.190 0.000 0.995 121 E CA 0.264 56.755 56.400 0.152 0.000 0.836 121 E CB -0.048 29.746 29.700 0.157 0.000 0.763 121 E HN 0.205 nan 8.360 nan 0.000 0.491 122 F N 3.367 123.371 119.950 0.090 0.000 2.626 122 F HA 0.038 4.571 4.527 0.011 0.000 0.353 122 F C 0.601 176.442 175.800 0.070 0.000 1.230 122 F CA -0.457 57.590 58.000 0.079 0.000 1.298 122 F CB -0.377 38.692 39.000 0.115 0.000 1.670 122 F HN -0.217 nan 8.300 nan 0.000 0.633 123 T N 1.811 116.314 114.554 -0.085 0.000 2.813 123 T HA 0.208 4.564 4.350 0.011 0.000 0.297 123 T C -1.558 173.033 174.700 -0.181 0.000 1.036 123 T CA -1.425 60.626 62.100 -0.082 0.000 1.044 123 T CB 1.117 69.957 68.868 -0.046 0.000 0.993 123 T HN 0.176 nan 8.240 nan 0.000 0.535 124 P HA -0.057 nan 4.420 nan 0.000 0.216 124 P C -1.435 175.798 177.300 -0.111 0.000 1.157 124 P CA 1.433 64.482 63.100 -0.084 0.000 0.880 124 P CB -1.135 30.547 31.700 -0.029 0.000 0.791 125 P HA -0.091 nan 4.420 nan 0.000 0.217 125 P C 1.568 178.803 177.300 -0.108 0.000 1.150 125 P CA 1.016 64.069 63.100 -0.079 0.000 0.832 125 P CB -0.454 31.213 31.700 -0.055 0.000 0.787 126 V N 0.184 119.996 119.914 -0.171 0.000 2.307 126 V HA -0.260 3.866 4.120 0.011 0.000 0.245 126 V C 2.790 178.726 176.094 -0.264 0.000 1.045 126 V CA 1.943 64.133 62.300 -0.184 0.000 1.024 126 V CB -1.283 30.412 31.823 -0.214 0.000 0.651 126 V HN 0.184 nan 8.190 nan 0.000 0.449 127 Q N 0.237 119.683 119.800 -0.590 0.000 2.061 127 Q HA -0.250 4.096 4.340 0.011 0.000 0.204 127 Q C 2.247 178.229 176.000 -0.030 0.000 0.984 127 Q CA 2.243 57.785 55.803 -0.435 0.000 0.846 127 Q CB -0.332 28.219 28.738 -0.311 0.000 0.902 127 Q HN 0.606 nan 8.270 nan 0.000 0.421 128 A N 0.816 123.604 122.820 -0.052 0.000 1.908 128 A HA -0.174 4.152 4.320 0.011 0.000 0.218 128 A C 2.288 179.877 177.584 0.008 0.000 1.181 128 A CA 1.920 53.955 52.037 -0.002 0.000 0.627 128 A CB -1.016 17.971 19.000 -0.021 0.000 0.818 128 A HN 0.605 nan 8.150 nan 0.000 0.445 129 A N -1.723 121.086 122.820 -0.018 0.000 1.898 129 A HA -0.044 4.282 4.320 0.011 0.000 0.216 129 A C 2.088 179.627 177.584 -0.075 0.000 1.181 129 A CA 1.479 53.472 52.037 -0.074 0.000 0.620 129 A CB -0.773 18.155 19.000 -0.120 0.000 0.819 129 A HN 0.562 nan 8.150 nan 0.000 0.442 130 Y N 0.283 120.609 120.300 0.043 0.000 2.224 130 Y HA -0.199 4.357 4.550 0.010 0.000 0.289 130 Y C 2.821 178.798 175.900 0.128 0.000 1.146 130 Y CA 1.746 59.929 58.100 0.138 0.000 1.182 130 Y CB -0.040 38.596 38.460 0.292 0.000 0.983 130 Y HN 0.319 nan 8.280 nan 0.000 0.524 131 Q N 0.381 120.319 119.800 0.230 0.000 2.124 131 Q HA -0.176 4.170 4.340 0.011 0.000 0.202 131 Q C 1.984 178.043 176.000 0.099 0.000 0.977 131 Q CA 1.290 57.191 55.803 0.162 0.000 0.850 131 Q CB -0.226 28.584 28.738 0.121 0.000 0.901 131 Q HN 0.523 nan 8.270 nan 0.000 0.429 132 K N -0.002 120.429 120.400 0.051 0.000 2.097 132 K HA -0.052 4.274 4.320 0.011 0.000 0.205 132 K C 2.203 178.805 176.600 0.002 0.000 1.050 132 K CA 0.907 57.203 56.287 0.014 0.000 0.938 132 K CB 0.032 32.519 32.500 -0.021 0.000 0.718 132 K HN -0.002 nan 8.250 nan 0.000 0.442 133 V N 1.592 121.499 119.914 -0.012 0.000 2.270 133 V HA -0.223 3.903 4.120 0.011 0.000 0.245 133 V C 2.460 178.589 176.094 0.059 0.000 1.043 133 V CA 1.906 64.184 62.300 -0.036 0.000 1.014 133 V CB -0.520 31.226 31.823 -0.127 0.000 0.645 133 V HN 0.223 nan 8.190 nan 0.000 0.447 134 V N -0.469 119.552 119.914 0.178 0.000 2.407 134 V HA -0.164 3.962 4.120 0.011 0.000 0.248 134 V C 2.463 178.620 176.094 0.103 0.000 1.055 134 V CA 1.981 64.411 62.300 0.217 0.000 1.049 134 V CB -1.416 30.545 31.823 0.229 0.000 0.662 134 V HN 0.386 nan 8.190 nan 0.000 0.455 135 A N 1.367 124.231 122.820 0.072 0.000 1.902 135 A HA 0.055 4.381 4.320 0.011 0.000 0.217 135 A C 2.418 180.009 177.584 0.011 0.000 1.181 135 A CA 2.015 54.078 52.037 0.042 0.000 0.623 135 A CB -1.542 17.483 19.000 0.040 0.000 0.818 135 A HN 0.727 nan 8.150 nan 0.000 0.443 136 G N -0.463 108.333 108.800 -0.006 0.000 2.421 136 G HA2 -0.135 3.831 3.960 0.011 0.000 0.216 136 G HA3 -0.135 3.831 3.960 0.011 0.000 0.216 136 G C 1.526 176.378 174.900 -0.080 0.000 1.171 136 G CA 1.324 46.403 45.100 -0.035 0.000 0.775 136 G HN 0.321 nan 8.290 nan 0.000 0.543 137 V N 1.625 121.466 119.914 -0.121 0.000 2.295 137 V HA -0.139 3.988 4.120 0.011 0.000 0.246 137 V C 3.349 179.253 176.094 -0.317 0.000 1.049 137 V CA 2.092 64.212 62.300 -0.300 0.000 1.024 137 V CB -0.975 30.681 31.823 -0.278 0.000 0.648 137 V HN 0.483 nan 8.190 nan 0.000 0.447 138 A N -0.119 122.622 122.820 -0.133 0.000 1.902 138 A HA -0.261 4.065 4.320 0.011 0.000 0.217 138 A C 2.160 179.724 177.584 -0.033 0.000 1.181 138 A CA 2.122 54.127 52.037 -0.054 0.000 0.623 138 A CB -0.760 18.285 19.000 0.074 0.000 0.818 138 A HN 0.617 nan 8.150 nan 0.000 0.443 139 N N -0.047 118.638 118.700 -0.024 0.000 2.142 139 N HA -0.127 4.619 4.740 0.011 0.000 0.186 139 N C 2.023 177.545 175.510 0.020 0.000 1.023 139 N CA 1.245 54.305 53.050 0.016 0.000 0.852 139 N CB -0.215 38.282 38.487 0.016 0.000 0.998 139 N HN 0.464 nan 8.380 nan 0.000 0.424 140 A N 1.413 124.202 122.820 -0.051 0.000 1.908 140 A HA -0.089 4.238 4.320 0.011 0.000 0.218 140 A C 2.248 179.831 177.584 -0.002 0.000 1.181 140 A CA 0.988 53.014 52.037 -0.017 0.000 0.627 140 A CB -0.677 18.328 19.000 0.009 0.000 0.818 140 A HN 0.220 nan 8.150 nan 0.000 0.445 141 L N -1.186 119.907 121.223 -0.217 0.000 2.291 141 L HA -0.079 4.267 4.340 0.011 0.000 0.214 141 L C 2.709 179.636 176.870 0.096 0.000 1.120 141 L CA 0.775 55.445 54.840 -0.284 0.000 0.799 141 L CB -0.204 41.215 42.059 -1.068 0.000 0.925 141 L HN 0.437 nan 8.230 nan 0.000 0.446 142 A N -2.052 120.856 122.820 0.146 0.000 2.218 142 A HA -0.123 4.204 4.320 0.011 0.000 0.209 142 A C 2.052 179.820 177.584 0.306 0.000 1.168 142 A CA 0.149 52.278 52.037 0.153 0.000 0.804 142 A CB -0.697 18.308 19.000 0.009 0.000 0.834 142 A HN 0.410 nan 8.150 nan 0.000 0.482 143 H N 0.811 119.996 119.070 0.192 0.000 2.353 143 H HA -0.092 4.471 4.556 0.010 0.000 0.298 143 H C 0.546 175.998 175.328 0.206 0.000 1.103 143 H CA 1.595 57.740 56.048 0.162 0.000 1.293 143 H CB 0.275 30.100 29.762 0.105 0.000 1.372 143 H HN 0.225 nan 8.280 nan 0.000 0.501 144 K N 0.554 121.062 120.400 0.179 0.000 2.437 144 K HA 0.024 4.351 4.320 0.011 0.000 0.198 144 K C -0.471 176.240 176.600 0.185 0.000 1.024 144 K CA -0.225 56.118 56.287 0.093 0.000 1.148 144 K CB -0.506 32.054 32.500 0.101 0.000 0.860 144 K HN 0.220 nan 8.250 nan 0.000 0.515 145 Y N 1.880 122.242 120.300 0.104 0.000 2.411 145 Y HA 0.058 4.615 4.550 0.012 0.000 0.333 145 Y C 1.159 177.148 175.900 0.148 0.000 1.186 145 Y CA 0.110 58.285 58.100 0.125 0.000 1.381 145 Y CB 0.430 38.935 38.460 0.075 0.000 1.273 145 Y HN 0.323 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.124 119.070 0.089 0.000 2.539 146 H HA 0.000 4.562 4.556 0.009 0.000 0.296 146 H CA 0.000 56.081 56.048 0.055 0.000 1.023 146 H CB 0.000 29.768 29.762 0.010 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496