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 1cbl_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 0.000 176.172 176.094 0.130 0.000 1.182 1 V CA 0.000 62.315 62.300 0.025 0.000 1.235 1 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 2 H N 4.740 123.795 119.070 -0.025 0.000 2.587 2 H HA 0.787 5.348 4.556 0.008 0.000 0.325 2 H C -0.981 174.326 175.328 -0.034 0.000 1.012 2 H CA -0.917 55.114 56.048 -0.027 0.000 1.213 2 H CB 1.308 31.057 29.762 -0.022 0.000 1.431 2 H HN 0.493 nan 8.280 nan 0.000 0.492 3 L N 1.787 123.035 121.223 0.042 0.000 2.342 3 L HA 0.449 4.793 4.340 0.007 0.000 0.271 3 L C 0.948 177.820 176.870 0.003 0.000 1.008 3 L CA -1.235 53.596 54.840 -0.014 0.000 0.818 3 L CB 1.940 43.963 42.059 -0.059 0.000 1.296 3 L HN 0.616 nan 8.230 nan 0.000 0.427 4 T N -1.917 112.632 114.554 -0.009 0.000 2.856 4 T HA 0.158 4.512 4.350 0.007 0.000 0.306 4 T C -1.466 173.225 174.700 -0.016 0.000 1.062 4 T CA -1.191 60.904 62.100 -0.007 0.000 1.083 4 T CB 0.799 69.661 68.868 -0.010 0.000 0.984 4 T HN 0.501 nan 8.240 nan 0.000 0.542 5 P HA -0.238 nan 4.420 nan 0.000 0.216 5 P C 1.207 178.495 177.300 -0.021 0.000 1.167 5 P CA 1.758 64.850 63.100 -0.015 0.000 0.914 5 P CB 0.081 31.774 31.700 -0.012 0.000 0.793 6 E N 0.077 120.265 120.200 -0.021 0.000 2.033 6 E HA -0.219 4.135 4.350 0.007 0.000 0.199 6 E C 2.302 178.882 176.600 -0.034 0.000 1.011 6 E CA 1.393 57.779 56.400 -0.024 0.000 0.815 6 E CB -0.578 29.109 29.700 -0.021 0.000 0.755 6 E HN 0.375 nan 8.360 nan 0.000 0.451 7 E N 0.699 120.874 120.200 -0.041 0.000 2.097 7 E HA -0.220 4.134 4.350 0.007 0.000 0.196 7 E C 2.040 178.592 176.600 -0.079 0.000 1.000 7 E CA 1.051 57.413 56.400 -0.063 0.000 0.804 7 E CB 0.109 29.768 29.700 -0.068 0.000 0.740 7 E HN 0.047 nan 8.360 nan 0.000 0.454 8 K N 0.040 120.401 120.400 -0.064 0.000 2.032 8 K HA -0.120 4.204 4.320 0.007 0.000 0.209 8 K C 2.266 178.835 176.600 -0.052 0.000 1.048 8 K CA 1.542 57.789 56.287 -0.067 0.000 0.927 8 K CB -0.127 32.346 32.500 -0.045 0.000 0.712 8 K HN 0.061 nan 8.250 nan 0.000 0.441 9 S N 0.744 116.424 115.700 -0.033 0.000 2.402 9 S HA -0.094 4.380 4.470 0.007 0.000 0.229 9 S C 2.053 176.646 174.600 -0.011 0.000 1.021 9 S CA 1.065 59.255 58.200 -0.017 0.000 0.974 9 S CB -0.090 63.102 63.200 -0.013 0.000 0.800 9 S HN 0.402 nan 8.310 nan 0.000 0.484 10 A N 0.945 123.751 122.820 -0.023 0.000 2.014 10 A HA 0.102 4.426 4.320 0.007 0.000 0.218 10 A C 2.238 179.831 177.584 0.014 0.000 1.163 10 A CA 0.836 52.865 52.037 -0.013 0.000 0.652 10 A CB -0.534 18.451 19.000 -0.025 0.000 0.808 10 A HN 0.344 nan 8.150 nan 0.000 0.449 11 V N -1.125 118.765 119.914 -0.040 0.000 2.346 11 V HA -0.143 3.981 4.120 0.007 0.000 0.244 11 V C 2.705 178.859 176.094 0.100 0.000 1.037 11 V CA 2.378 64.620 62.300 -0.096 0.000 1.029 11 V CB -0.747 30.857 31.823 -0.365 0.000 0.663 11 V HN 0.534 nan 8.190 nan 0.000 0.454 12 T N 0.101 114.691 114.554 0.059 0.000 2.867 12 T HA -0.083 4.271 4.350 0.007 0.000 0.268 12 T C 1.951 176.752 174.700 0.168 0.000 1.057 12 T CA 1.434 63.610 62.100 0.126 0.000 1.136 12 T CB -0.244 68.654 68.868 0.049 0.000 0.874 12 T HN 0.526 nan 8.240 nan 0.000 0.466 13 A N 1.297 124.177 122.820 0.101 0.000 1.873 13 A HA 0.065 4.389 4.320 0.007 0.000 0.215 13 A C 2.196 179.819 177.584 0.065 0.000 1.186 13 A CA 1.059 53.136 52.037 0.065 0.000 0.616 13 A CB -0.712 18.299 19.000 0.018 0.000 0.823 13 A HN 0.488 nan 8.150 nan 0.000 0.442 14 L N -1.933 119.327 121.223 0.062 0.000 2.275 14 L HA -0.151 4.193 4.340 0.007 0.000 0.215 14 L C 2.533 179.503 176.870 0.166 0.000 1.119 14 L CA 0.750 55.547 54.840 -0.073 0.000 0.790 14 L CB -0.467 41.458 42.059 -0.223 0.000 0.919 14 L HN 0.724 nan 8.230 nan 0.000 0.443 15 W N 1.237 122.633 121.300 0.160 0.000 2.418 15 W HA -0.052 4.612 4.660 0.007 0.000 0.292 15 W C 1.850 178.468 176.519 0.164 0.000 1.213 15 W CA 1.267 58.746 57.345 0.224 0.000 1.283 15 W CB 0.044 29.642 29.460 0.230 0.000 1.119 15 W HN 0.182 nan 8.180 nan 0.000 0.542 16 G N 0.410 109.303 108.800 0.155 0.000 2.848 16 G HA2 -0.146 3.818 3.960 0.007 0.000 0.208 16 G HA3 -0.146 3.818 3.960 0.007 0.000 0.208 16 G C 1.222 176.124 174.900 0.005 0.000 1.152 16 G CA 0.285 45.421 45.100 0.059 0.000 0.789 16 G HN 0.036 nan 8.290 nan 0.000 0.531 17 K N 0.206 120.611 120.400 0.009 0.000 2.374 17 K HA 0.232 4.556 4.320 0.007 0.000 0.202 17 K C 0.124 176.757 176.600 0.054 0.000 1.040 17 K CA -0.159 56.147 56.287 0.031 0.000 1.085 17 K CB 1.373 33.902 32.500 0.048 0.000 0.873 17 K HN 0.143 nan 8.250 nan 0.000 0.539 18 V N 2.965 122.846 119.914 -0.055 0.000 2.546 18 V HA 0.118 4.242 4.120 0.007 0.000 0.284 18 V C 0.379 176.393 176.094 -0.133 0.000 1.050 18 V CA -0.825 61.408 62.300 -0.113 0.000 0.981 18 V CB 1.301 32.772 31.823 -0.587 0.000 0.990 18 V HN 0.199 nan 8.190 nan 0.000 0.474 19 N N 3.969 122.672 118.700 0.005 0.000 2.558 19 N HA 0.071 4.815 4.740 0.007 0.000 0.233 19 N C 0.778 176.178 175.510 -0.183 0.000 1.038 19 N CA -0.080 52.933 53.050 -0.061 0.000 0.934 19 N CB 1.666 40.161 38.487 0.014 0.000 1.175 19 N HN 0.581 nan 8.380 nan 0.000 0.512 20 V N 1.765 121.577 119.914 -0.170 0.000 2.759 20 V HA -0.097 4.026 4.120 0.007 0.000 0.256 20 V C 1.194 177.224 176.094 -0.107 0.000 1.080 20 V CA 1.540 63.750 62.300 -0.150 0.000 1.101 20 V CB -0.299 31.484 31.823 -0.066 0.000 0.698 20 V HN 0.373 nan 8.190 nan 0.000 0.477 21 D N 0.577 120.922 120.400 -0.091 0.000 2.078 21 D HA -0.154 4.490 4.640 0.007 0.000 0.193 21 D C 2.173 178.409 176.300 -0.107 0.000 0.990 21 D CA 2.036 55.993 54.000 -0.073 0.000 0.827 21 D CB -0.136 40.631 40.800 -0.055 0.000 0.975 21 D HN 0.659 nan 8.370 nan 0.000 0.451 22 E N -0.307 119.805 120.200 -0.146 0.000 2.023 22 E HA -0.160 4.194 4.350 0.007 0.000 0.196 22 E C 2.151 178.583 176.600 -0.280 0.000 1.003 22 E CA 0.858 57.140 56.400 -0.198 0.000 0.809 22 E CB 0.044 29.608 29.700 -0.227 0.000 0.755 22 E HN 0.019 nan 8.360 nan 0.000 0.449 23 V N 0.330 120.017 119.914 -0.379 0.000 2.343 23 V HA -0.209 3.914 4.120 0.007 0.000 0.247 23 V C 2.261 178.221 176.094 -0.223 0.000 1.051 23 V CA 1.939 64.003 62.300 -0.392 0.000 1.036 23 V CB -0.928 30.601 31.823 -0.489 0.000 0.654 23 V HN 0.491 nan 8.190 nan 0.000 0.451 24 G N 0.094 108.807 108.800 -0.146 0.000 2.459 24 G HA2 -0.204 3.759 3.960 0.007 0.000 0.217 24 G HA3 -0.204 3.759 3.960 0.007 0.000 0.217 24 G C 1.637 176.492 174.900 -0.075 0.000 1.183 24 G CA 1.019 46.078 45.100 -0.069 0.000 0.776 24 G HN 0.589 nan 8.290 nan 0.000 0.552 25 G N 0.252 108.999 108.800 -0.088 0.000 2.408 25 G HA2 -0.108 3.856 3.960 0.007 0.000 0.217 25 G HA3 -0.108 3.856 3.960 0.007 0.000 0.217 25 G C 1.628 176.466 174.900 -0.103 0.000 1.150 25 G CA 1.268 46.322 45.100 -0.077 0.000 0.776 25 G HN 0.501 nan 8.290 nan 0.000 0.542 26 E N 0.547 120.658 120.200 -0.149 0.000 2.072 26 E HA 0.101 4.454 4.350 0.007 0.000 0.191 26 E C 2.728 179.226 176.600 -0.170 0.000 0.985 26 E CA 1.197 57.486 56.400 -0.186 0.000 0.801 26 E CB -0.338 29.193 29.700 -0.282 0.000 0.750 26 E HN 0.289 nan 8.360 nan 0.000 0.452 27 A N 0.364 123.094 122.820 -0.150 0.000 1.858 27 A HA -0.147 4.176 4.320 0.007 0.000 0.216 27 A C 2.174 179.719 177.584 -0.065 0.000 1.190 27 A CA 1.468 53.443 52.037 -0.103 0.000 0.617 27 A CB -0.824 18.130 19.000 -0.077 0.000 0.827 27 A HN 0.362 nan 8.150 nan 0.000 0.443 28 L N -0.036 121.152 121.223 -0.059 0.000 2.056 28 L HA 0.003 4.347 4.340 0.007 0.000 0.207 28 L C 2.450 179.259 176.870 -0.101 0.000 1.078 28 L CA 2.202 57.002 54.840 -0.067 0.000 0.749 28 L CB -0.906 41.123 42.059 -0.049 0.000 0.901 28 L HN 0.326 nan 8.230 nan 0.000 0.433 29 G N -1.108 107.635 108.800 -0.095 0.000 2.418 29 G HA2 -0.249 3.715 3.960 0.007 0.000 0.217 29 G HA3 -0.249 3.715 3.960 0.007 0.000 0.217 29 G C 1.771 176.610 174.900 -0.102 0.000 1.158 29 G CA 0.692 45.735 45.100 -0.095 0.000 0.771 29 G HN 0.338 nan 8.290 nan 0.000 0.545 30 R N -0.646 119.790 120.500 -0.107 0.000 2.081 30 R HA -0.007 4.337 4.340 0.007 0.000 0.235 30 R C 2.491 178.733 176.300 -0.096 0.000 1.131 30 R CA 1.135 57.167 56.100 -0.114 0.000 0.960 30 R CB -0.487 29.740 30.300 -0.121 0.000 0.856 30 R HN 0.374 nan 8.270 nan 0.000 0.436 31 L N 1.087 122.285 121.223 -0.041 0.000 1.989 31 L HA -0.187 4.157 4.340 0.007 0.000 0.211 31 L C 1.937 178.783 176.870 -0.041 0.000 1.071 31 L CA 1.747 56.609 54.840 0.037 0.000 0.749 31 L CB -0.360 41.719 42.059 0.034 0.000 0.890 31 L HN 0.159 nan 8.230 nan 0.000 0.431 32 L N -1.711 119.458 121.223 -0.090 0.000 2.083 32 L HA -0.198 4.146 4.340 0.007 0.000 0.209 32 L C 2.345 179.136 176.870 -0.132 0.000 1.083 32 L CA 0.997 55.775 54.840 -0.103 0.000 0.752 32 L CB -0.576 41.418 42.059 -0.109 0.000 0.899 32 L HN 0.181 nan 8.230 nan 0.000 0.433 33 V N -1.067 118.761 119.914 -0.144 0.000 2.302 33 V HA -0.171 3.953 4.120 0.007 0.000 0.243 33 V C 2.346 178.289 176.094 -0.251 0.000 1.036 33 V CA 1.162 63.367 62.300 -0.158 0.000 1.020 33 V CB 0.046 31.791 31.823 -0.131 0.000 0.657 33 V HN 0.142 nan 8.190 nan 0.000 0.453 34 V N -1.352 118.348 119.914 -0.357 0.000 2.358 34 V HA -0.159 3.965 4.120 0.007 0.000 0.246 34 V C 0.744 176.284 176.094 -0.923 0.000 1.047 34 V CA 1.474 63.376 62.300 -0.663 0.000 1.035 34 V CB -0.580 30.774 31.823 -0.782 0.000 0.658 34 V HN 0.605 nan 8.190 nan 0.000 0.452 35 Y N -0.346 119.677 120.300 -0.462 0.000 2.805 35 Y HA 0.405 4.971 4.550 0.026 0.000 0.339 35 Y C -1.840 173.442 175.900 -1.029 0.000 1.012 35 Y CA -3.024 54.425 58.100 -1.086 0.000 1.262 35 Y CB 0.586 38.389 38.460 -1.094 0.000 1.100 35 Y HN 0.147 nan 8.280 nan 0.000 0.559 36 P HA -0.180 nan 4.420 nan 0.000 0.219 36 P C 1.279 178.539 177.300 -0.066 0.000 1.146 36 P CA 1.508 64.491 63.100 -0.194 0.000 0.808 36 P CB -0.054 31.620 31.700 -0.042 0.000 0.779 37 W N 0.742 122.112 121.300 0.116 0.000 2.392 37 W HA -0.130 4.530 4.660 -0.000 0.000 0.279 37 W C 1.610 178.211 176.519 0.135 0.000 1.225 37 W CA 1.695 59.094 57.345 0.089 0.000 1.233 37 W CB -2.655 26.852 29.460 0.078 0.000 1.122 37 W HN -0.034 nan 8.180 nan 0.000 0.561 38 T N -1.558 112.975 114.554 -0.035 0.000 3.007 38 T HA -0.188 4.165 4.350 0.007 0.000 0.270 38 T C 1.537 176.465 174.700 0.380 0.000 1.107 38 T CA 1.530 63.795 62.100 0.275 0.000 1.118 38 T CB -0.594 68.351 68.868 0.128 0.000 0.889 38 T HN 0.470 nan 8.240 nan 0.000 0.506 39 Q N 1.061 120.972 119.800 0.185 0.000 2.297 39 Q HA -0.110 4.234 4.340 0.007 0.000 0.208 39 Q C 2.521 178.601 176.000 0.133 0.000 0.981 39 Q CA 1.273 57.182 55.803 0.176 0.000 0.876 39 Q CB -0.299 28.486 28.738 0.079 0.000 0.921 39 Q HN 0.765 nan 8.270 nan 0.000 0.446 40 R N -0.416 120.102 120.500 0.029 0.000 2.237 40 R HA -0.103 4.241 4.340 0.007 0.000 0.219 40 R C 0.994 177.083 176.300 -0.352 0.000 1.080 40 R CA 1.143 57.135 56.100 -0.180 0.000 0.995 40 R CB -0.199 29.936 30.300 -0.276 0.000 0.875 40 R HN 0.167 nan 8.270 nan 0.000 0.462 41 F N -0.210 119.628 119.950 -0.187 0.000 2.664 41 F HA 0.202 4.730 4.527 0.002 0.000 0.296 41 F C 0.577 175.842 175.800 -0.892 0.000 1.125 41 F CA 0.342 58.023 58.000 -0.532 0.000 1.444 41 F CB 0.327 38.875 39.000 -0.754 0.000 1.114 41 F HN -0.097 nan 8.300 nan 0.000 0.576 42 F N -0.686 119.158 119.950 -0.177 0.000 2.791 42 F HA 0.233 4.761 4.527 0.002 0.000 0.308 42 F C 1.546 177.167 175.800 -0.298 0.000 1.138 42 F CA -0.621 57.050 58.000 -0.549 0.000 1.294 42 F CB -0.604 37.941 39.000 -0.757 0.000 0.975 42 F HN -0.081 nan 8.300 nan 0.000 0.512 43 E N 0.426 120.585 120.200 -0.068 0.000 2.160 43 E HA -0.189 4.165 4.350 0.007 0.000 0.195 43 E C 2.081 178.725 176.600 0.073 0.000 0.991 43 E CA 1.714 58.117 56.400 0.004 0.000 0.810 43 E CB 0.058 29.738 29.700 -0.033 0.000 0.742 43 E HN 0.414 nan 8.360 nan 0.000 0.466 44 S N 0.234 115.991 115.700 0.094 0.000 2.447 44 S HA -0.103 4.371 4.470 0.007 0.000 0.233 44 S C 1.529 176.362 174.600 0.388 0.000 1.006 44 S CA 0.531 58.853 58.200 0.205 0.000 0.957 44 S CB -0.255 63.072 63.200 0.213 0.000 0.773 44 S HN 0.132 nan 8.310 nan 0.000 0.507 45 F N 2.674 122.678 119.950 0.091 0.000 2.661 45 F HA 0.358 4.891 4.527 0.009 0.000 0.298 45 F C 1.995 177.828 175.800 0.054 0.000 1.137 45 F CA -0.293 57.757 58.000 0.084 0.000 1.454 45 F CB -1.009 38.061 39.000 0.117 0.000 1.103 45 F HN 0.478 nan 8.300 nan 0.000 0.577 46 G N -0.081 108.862 108.800 0.238 0.000 2.601 46 G HA2 -0.241 3.723 3.960 0.007 0.000 0.224 46 G HA3 -0.241 3.723 3.960 0.007 0.000 0.224 46 G C -0.936 174.033 174.900 0.115 0.000 1.171 46 G CA -0.335 44.846 45.100 0.134 0.000 1.009 46 G HN 0.140 nan 8.290 nan 0.000 0.589 47 D N 1.204 121.654 120.400 0.083 0.000 2.316 47 D HA 0.607 5.251 4.640 0.007 0.000 0.245 47 D C 1.284 177.624 176.300 0.066 0.000 1.171 47 D CA -0.018 54.019 54.000 0.062 0.000 0.856 47 D CB 0.586 41.409 40.800 0.038 0.000 1.090 47 D HN 0.420 nan 8.370 nan 0.000 0.476 48 L N 2.332 123.592 121.223 0.061 0.000 2.966 48 L HA 0.146 4.490 4.340 0.007 0.000 0.262 48 L C 1.898 178.782 176.870 0.023 0.000 1.165 48 L CA -0.171 54.698 54.840 0.047 0.000 0.978 48 L CB 0.324 42.423 42.059 0.067 0.000 1.337 48 L HN 0.261 nan 8.230 nan 0.000 0.563 49 S N 0.093 115.806 115.700 0.022 0.000 2.419 49 S HA -0.089 4.385 4.470 0.007 0.000 0.235 49 S C 1.056 175.657 174.600 0.002 0.000 1.019 49 S CA 1.710 59.918 58.200 0.013 0.000 0.982 49 S CB -0.109 63.100 63.200 0.015 0.000 0.789 49 S HN 0.664 nan 8.310 nan 0.000 0.490 50 T N -2.472 112.082 114.554 -0.001 0.000 2.903 50 T HA 0.464 4.818 4.350 0.007 0.000 0.299 50 T C -2.736 171.952 174.700 -0.019 0.000 1.093 50 T CA -1.917 60.177 62.100 -0.011 0.000 1.002 50 T CB 1.844 70.707 68.868 -0.007 0.000 1.127 50 T HN -0.284 nan 8.240 nan 0.000 0.488 51 P HA -0.108 nan 4.420 nan 0.000 0.216 51 P C 0.944 178.225 177.300 -0.031 0.000 1.150 51 P CA 1.244 64.321 63.100 -0.038 0.000 0.843 51 P CB 0.090 31.764 31.700 -0.043 0.000 0.787 52 D N -0.727 119.660 120.400 -0.022 0.000 2.137 52 D HA -0.071 4.573 4.640 0.007 0.000 0.202 52 D C 1.987 178.279 176.300 -0.013 0.000 0.970 52 D CA 1.188 55.177 54.000 -0.018 0.000 0.837 52 D CB -0.587 40.204 40.800 -0.015 0.000 0.981 52 D HN 0.069 nan 8.370 nan 0.000 0.475 53 A N 1.797 124.612 122.820 -0.007 0.000 1.859 53 A HA -0.210 4.114 4.320 0.007 0.000 0.218 53 A C 2.655 180.242 177.584 0.004 0.000 1.209 53 A CA 2.040 54.079 52.037 0.003 0.000 0.639 53 A CB -1.139 17.867 19.000 0.010 0.000 0.835 53 A HN 0.121 nan 8.150 nan 0.000 0.450 54 V N 0.193 120.106 119.914 -0.001 0.000 2.231 54 V HA -0.370 3.754 4.120 0.007 0.000 0.250 54 V C 2.701 178.786 176.094 -0.016 0.000 1.058 54 V CA 2.392 64.690 62.300 -0.004 0.000 1.022 54 V CB -0.823 30.984 31.823 -0.027 0.000 0.640 54 V HN 0.575 nan 8.190 nan 0.000 0.445 55 M N 0.379 119.962 119.600 -0.029 0.000 2.296 55 M HA -0.003 4.481 4.480 0.007 0.000 0.265 55 M C 2.261 178.543 176.300 -0.030 0.000 1.064 55 M CA 1.826 57.104 55.300 -0.037 0.000 1.109 55 M CB -1.804 30.769 32.600 -0.046 0.000 1.396 55 M HN 0.465 nan 8.290 nan 0.000 0.430 56 G N 0.621 109.409 108.800 -0.021 0.000 2.394 56 G HA2 -0.155 3.809 3.960 0.007 0.000 0.215 56 G HA3 -0.155 3.809 3.960 0.007 0.000 0.215 56 G C 0.919 175.808 174.900 -0.019 0.000 1.165 56 G CA -0.048 45.041 45.100 -0.018 0.000 0.784 56 G HN 0.426 nan 8.290 nan 0.000 0.535 57 N N 1.701 120.395 118.700 -0.010 0.000 2.386 57 N HA 0.016 4.760 4.740 0.007 0.000 0.273 57 N C -1.308 174.179 175.510 -0.038 0.000 1.331 57 N CA -0.947 52.095 53.050 -0.013 0.000 0.891 57 N CB 1.737 40.240 38.487 0.026 0.000 1.139 57 N HN 0.073 nan 8.380 nan 0.000 0.487 58 P HA -0.035 nan 4.420 nan 0.000 0.231 58 P C 0.827 178.047 177.300 -0.134 0.000 1.168 58 P CA 0.876 63.931 63.100 -0.075 0.000 0.779 58 P CB 0.449 32.112 31.700 -0.061 0.000 0.844 59 K N -0.239 120.021 120.400 -0.235 0.000 2.155 59 K HA -0.019 4.305 4.320 0.007 0.000 0.203 59 K C 1.951 178.278 176.600 -0.455 0.000 1.052 59 K CA 0.854 56.817 56.287 -0.540 0.000 0.948 59 K CB -0.415 31.491 32.500 -0.989 0.000 0.728 59 K HN 0.005 nan 8.250 nan 0.000 0.448 60 V N 1.916 121.747 119.914 -0.138 0.000 2.270 60 V HA -0.246 3.878 4.120 0.007 0.000 0.245 60 V C 2.015 178.139 176.094 0.050 0.000 1.043 60 V CA 1.701 64.059 62.300 0.097 0.000 1.014 60 V CB -0.302 31.573 31.823 0.086 0.000 0.645 60 V HN 0.300 nan 8.190 nan 0.000 0.447 61 K N 0.506 120.900 120.400 -0.010 0.000 2.057 61 K HA -0.142 4.182 4.320 0.007 0.000 0.207 61 K C 2.265 178.865 176.600 0.001 0.000 1.049 61 K CA 1.537 57.815 56.287 -0.016 0.000 0.931 61 K CB -0.442 32.038 32.500 -0.033 0.000 0.714 61 K HN 0.468 nan 8.250 nan 0.000 0.440 62 A N 1.144 123.961 122.820 -0.005 0.000 1.898 62 A HA -0.210 4.114 4.320 0.007 0.000 0.216 62 A C 2.003 179.641 177.584 0.090 0.000 1.181 62 A CA 1.748 53.794 52.037 0.016 0.000 0.620 62 A CB -0.674 18.311 19.000 -0.026 0.000 0.819 62 A HN 0.370 nan 8.150 nan 0.000 0.442 63 H N -0.427 118.674 119.070 0.052 0.000 2.395 63 H HA 0.060 4.619 4.556 0.005 0.000 0.299 63 H C 2.124 177.541 175.328 0.147 0.000 1.070 63 H CA 1.486 57.637 56.048 0.171 0.000 1.356 63 H CB -0.522 29.474 29.762 0.388 0.000 1.401 63 H HN 0.329 nan 8.280 nan 0.000 0.524 64 G N 0.465 109.296 108.800 0.052 0.000 2.442 64 G HA2 -0.329 3.635 3.960 0.007 0.000 0.219 64 G HA3 -0.329 3.635 3.960 0.007 0.000 0.219 64 G C 1.716 176.606 174.900 -0.017 0.000 1.141 64 G CA 0.864 45.955 45.100 -0.015 0.000 0.763 64 G HN 0.446 nan 8.290 nan 0.000 0.554 65 K N 0.322 120.721 120.400 -0.001 0.000 2.097 65 K HA -0.002 4.322 4.320 0.007 0.000 0.205 65 K C 2.456 179.080 176.600 0.039 0.000 1.050 65 K CA 0.935 57.233 56.287 0.018 0.000 0.938 65 K CB -0.147 32.362 32.500 0.014 0.000 0.718 65 K HN 0.159 nan 8.250 nan 0.000 0.442 66 K N 0.347 120.755 120.400 0.013 0.000 2.002 66 K HA -0.117 4.207 4.320 0.007 0.000 0.209 66 K C 2.061 178.674 176.600 0.021 0.000 1.048 66 K CA 1.480 57.782 56.287 0.025 0.000 0.930 66 K CB -0.176 32.338 32.500 0.022 0.000 0.714 66 K HN -0.002 nan 8.250 nan 0.000 0.438 67 V N 2.164 122.026 119.914 -0.087 0.000 2.252 67 V HA -0.281 3.843 4.120 0.007 0.000 0.249 67 V C 2.367 178.582 176.094 0.202 0.000 1.056 67 V CA 1.556 63.867 62.300 0.018 0.000 1.022 67 V CB -0.373 31.421 31.823 -0.049 0.000 0.641 67 V HN 0.371 nan 8.190 nan 0.000 0.445 68 L N 0.283 121.636 121.223 0.217 0.000 2.191 68 L HA -0.104 4.240 4.340 0.007 0.000 0.212 68 L C 2.490 179.586 176.870 0.376 0.000 1.103 68 L CA 2.056 57.101 54.840 0.341 0.000 0.769 68 L CB -1.595 40.587 42.059 0.206 0.000 0.908 68 L HN 0.506 nan 8.230 nan 0.000 0.438 69 G N -0.489 108.459 108.800 0.247 0.000 2.433 69 G HA2 -0.277 3.687 3.960 0.007 0.000 0.216 69 G HA3 -0.277 3.687 3.960 0.007 0.000 0.216 69 G C 1.729 176.787 174.900 0.263 0.000 1.186 69 G CA 0.888 46.123 45.100 0.225 0.000 0.779 69 G HN 0.491 nan 8.290 nan 0.000 0.543 70 A N 0.022 122.990 122.820 0.248 0.000 1.933 70 A HA 0.078 4.402 4.320 0.007 0.000 0.218 70 A C 2.185 179.993 177.584 0.372 0.000 1.175 70 A CA 1.430 53.626 52.037 0.265 0.000 0.628 70 A CB -0.554 18.597 19.000 0.252 0.000 0.814 70 A HN 0.288 nan 8.150 nan 0.000 0.444 71 F N 1.281 121.391 119.950 0.267 0.000 2.161 71 F HA -0.149 4.379 4.527 0.002 0.000 0.300 71 F C 2.697 178.591 175.800 0.156 0.000 1.089 71 F CA 1.388 59.521 58.000 0.222 0.000 1.282 71 F CB -0.377 38.720 39.000 0.161 0.000 1.010 71 F HN 0.209 nan 8.300 nan 0.000 0.485 72 S N -0.185 115.800 115.700 0.476 0.000 2.368 72 S HA -0.193 4.281 4.470 0.007 0.000 0.225 72 S C 1.627 176.365 174.600 0.231 0.000 1.030 72 S CA 1.401 59.833 58.200 0.386 0.000 0.999 72 S CB -0.400 63.128 63.200 0.548 0.000 0.844 72 S HN 0.356 nan 8.310 nan 0.000 0.459 73 D N 1.413 121.938 120.400 0.208 0.000 2.108 73 D HA -0.069 4.574 4.640 0.007 0.000 0.190 73 D C 2.271 178.678 176.300 0.178 0.000 0.995 73 D CA 1.446 55.546 54.000 0.167 0.000 0.834 73 D CB -1.168 39.648 40.800 0.026 0.000 0.967 73 D HN 0.393 nan 8.370 nan 0.000 0.446 74 G N 1.097 109.934 108.800 0.061 0.000 2.740 74 G HA2 -0.328 3.636 3.960 0.007 0.000 0.224 74 G HA3 -0.328 3.636 3.960 0.007 0.000 0.224 74 G C 1.516 176.495 174.900 0.131 0.000 1.156 74 G CA 1.330 46.488 45.100 0.098 0.000 0.766 74 G HN 0.258 nan 8.290 nan 0.000 0.623 75 L N 1.304 122.576 121.223 0.081 0.000 2.046 75 L HA 0.156 4.500 4.340 0.007 0.000 0.208 75 L C 3.090 179.928 176.870 -0.053 0.000 1.077 75 L CA 2.112 56.922 54.840 -0.050 0.000 0.747 75 L CB -0.996 40.906 42.059 -0.262 0.000 0.896 75 L HN 0.306 nan 8.230 nan 0.000 0.432 76 A N -1.991 120.794 122.820 -0.058 0.000 2.168 76 A HA -0.105 4.219 4.320 0.007 0.000 0.215 76 A C 0.496 177.843 177.584 -0.396 0.000 1.152 76 A CA 0.902 52.805 52.037 -0.223 0.000 0.716 76 A CB -0.871 17.972 19.000 -0.262 0.000 0.794 76 A HN 0.691 nan 8.150 nan 0.000 0.465 77 H N -1.261 117.775 119.070 -0.057 0.000 2.591 77 H HA 0.377 4.937 4.556 0.006 0.000 0.241 77 H C 0.758 176.054 175.328 -0.054 0.000 1.292 77 H CA -0.479 55.527 56.048 -0.070 0.000 1.022 77 H CB -0.000 29.691 29.762 -0.118 0.000 1.875 77 H HN 0.198 nan 8.280 nan 0.000 0.570 78 L N -0.035 121.211 121.223 0.038 0.000 2.265 78 L HA -0.162 4.181 4.340 0.007 0.000 0.215 78 L C 0.726 177.615 176.870 0.033 0.000 1.117 78 L CA 1.543 56.400 54.840 0.030 0.000 0.782 78 L CB 0.036 42.090 42.059 -0.009 0.000 0.914 78 L HN 0.500 nan 8.230 nan 0.000 0.441 79 D N -1.257 119.161 120.400 0.030 0.000 2.277 79 D HA -0.102 4.542 4.640 0.007 0.000 0.208 79 D C 1.081 177.392 176.300 0.019 0.000 0.962 79 D CA 0.661 54.674 54.000 0.022 0.000 0.865 79 D CB 0.067 40.874 40.800 0.013 0.000 0.939 79 D HN 0.178 nan 8.370 nan 0.000 0.510 80 N N 0.468 119.183 118.700 0.024 0.000 2.664 80 N HA 0.106 4.850 4.740 0.007 0.000 0.287 80 N C 0.483 175.971 175.510 -0.036 0.000 1.869 80 N CA -0.025 53.018 53.050 -0.011 0.000 0.832 80 N CB 0.438 38.909 38.487 -0.026 0.000 1.293 80 N HN -0.002 nan 8.380 nan 0.000 0.498 81 L N 0.672 121.905 121.223 0.017 0.000 2.083 81 L HA -0.185 4.159 4.340 0.007 0.000 0.209 81 L C 1.911 178.841 176.870 0.100 0.000 1.083 81 L CA 1.355 56.257 54.840 0.102 0.000 0.752 81 L CB -0.205 41.958 42.059 0.174 0.000 0.899 81 L HN 0.239 nan 8.230 nan 0.000 0.433 82 K N 0.510 120.911 120.400 0.002 0.000 2.063 82 K HA -0.103 4.220 4.320 0.007 0.000 0.208 82 K C 2.043 178.615 176.600 -0.046 0.000 1.048 82 K CA 1.414 57.665 56.287 -0.060 0.000 0.928 82 K CB -1.132 31.261 32.500 -0.178 0.000 0.713 82 K HN 0.289 nan 8.250 nan 0.000 0.442 83 G N 0.264 109.017 108.800 -0.079 0.000 2.395 83 G HA2 -0.188 3.776 3.960 0.007 0.000 0.214 83 G HA3 -0.188 3.776 3.960 0.007 0.000 0.214 83 G C 1.441 176.232 174.900 -0.182 0.000 1.177 83 G CA 1.105 46.145 45.100 -0.101 0.000 0.794 83 G HN 0.298 nan 8.290 nan 0.000 0.532 84 T N 1.414 115.782 114.554 -0.310 0.000 2.665 84 T HA -0.148 4.206 4.350 0.007 0.000 0.268 84 T C 1.777 176.121 174.700 -0.594 0.000 1.035 84 T CA 1.213 62.963 62.100 -0.583 0.000 1.151 84 T CB -0.343 67.995 68.868 -0.885 0.000 0.862 84 T HN 0.217 nan 8.240 nan 0.000 0.438 85 F N 1.030 120.894 119.950 -0.143 0.000 2.765 85 F HA 0.537 5.071 4.527 0.013 0.000 0.302 85 F C 2.187 177.925 175.800 -0.104 0.000 1.111 85 F CA -0.726 57.191 58.000 -0.139 0.000 1.359 85 F CB -0.849 38.034 39.000 -0.195 0.000 1.097 85 F HN 0.109 nan 8.300 nan 0.000 0.577 86 A N -0.057 122.783 122.820 0.033 0.000 1.884 86 A HA -0.307 4.017 4.320 0.007 0.000 0.219 86 A C 2.414 180.010 177.584 0.020 0.000 1.197 86 A CA 2.679 54.735 52.037 0.030 0.000 0.637 86 A CB -1.281 17.721 19.000 0.005 0.000 0.827 86 A HN 0.338 nan 8.150 nan 0.000 0.450 87 T N -1.631 112.928 114.554 0.009 0.000 3.023 87 T HA 0.090 4.444 4.350 0.007 0.000 0.266 87 T C 1.718 176.445 174.700 0.045 0.000 1.093 87 T CA 1.014 63.120 62.100 0.011 0.000 1.129 87 T CB -0.348 68.517 68.868 -0.005 0.000 0.899 87 T HN 0.327 nan 8.240 nan 0.000 0.491 88 L N 0.752 122.034 121.223 0.097 0.000 2.156 88 L HA 0.020 4.364 4.340 0.007 0.000 0.208 88 L C 2.890 179.890 176.870 0.217 0.000 1.095 88 L CA 1.282 56.238 54.840 0.194 0.000 0.770 88 L CB -0.528 41.678 42.059 0.244 0.000 0.914 88 L HN 0.379 nan 8.230 nan 0.000 0.439 89 S N 0.111 115.848 115.700 0.062 0.000 2.368 89 S HA -0.212 4.262 4.470 0.007 0.000 0.225 89 S C 1.679 176.244 174.600 -0.059 0.000 1.030 89 S CA 1.542 59.715 58.200 -0.044 0.000 0.999 89 S CB -0.057 63.097 63.200 -0.076 0.000 0.844 89 S HN 0.525 nan 8.310 nan 0.000 0.459 90 E N 0.774 120.947 120.200 -0.046 0.000 2.106 90 E HA -0.123 4.231 4.350 0.007 0.000 0.192 90 E C 2.133 178.684 176.600 -0.081 0.000 0.984 90 E CA 1.251 57.601 56.400 -0.083 0.000 0.806 90 E CB -0.391 29.271 29.700 -0.063 0.000 0.750 90 E HN 0.501 nan 8.360 nan 0.000 0.458 91 L N 0.717 121.915 121.223 -0.041 0.000 2.046 91 L HA -0.150 4.194 4.340 0.007 0.000 0.208 91 L C 1.929 178.711 176.870 -0.146 0.000 1.077 91 L CA 2.008 56.788 54.840 -0.100 0.000 0.747 91 L CB -0.391 41.597 42.059 -0.117 0.000 0.896 91 L HN 0.027 nan 8.230 nan 0.000 0.432 92 H N -1.789 117.251 119.070 -0.051 0.000 2.395 92 H HA -0.045 4.516 4.556 0.008 0.000 0.299 92 H C 2.221 177.513 175.328 -0.061 0.000 1.070 92 H CA 1.848 57.904 56.048 0.012 0.000 1.356 92 H CB -0.284 29.587 29.762 0.183 0.000 1.401 92 H HN 0.422 nan 8.280 nan 0.000 0.524 93 C N -0.013 119.205 119.300 -0.138 0.000 2.544 93 C HA -0.032 4.431 4.460 0.007 0.000 0.280 93 C C 2.201 177.004 174.990 -0.311 0.000 1.295 93 C CA 0.506 59.230 59.018 -0.489 0.000 1.702 93 C CB -0.100 27.087 27.740 -0.920 0.000 2.090 93 C HN 0.601 nan 8.230 nan 0.000 0.493 94 D N 0.570 120.804 120.400 -0.278 0.000 2.137 94 D HA -0.082 4.561 4.640 0.007 0.000 0.202 94 D C 2.113 178.174 176.300 -0.399 0.000 0.970 94 D CA 1.094 54.940 54.000 -0.257 0.000 0.837 94 D CB -0.281 40.431 40.800 -0.148 0.000 0.981 94 D HN 0.512 nan 8.370 nan 0.000 0.475 95 K N 0.300 120.510 120.400 -0.316 0.000 2.108 95 K HA 0.106 4.430 4.320 0.007 0.000 0.204 95 K C 2.215 178.651 176.600 -0.274 0.000 1.036 95 K CA 0.094 56.223 56.287 -0.263 0.000 0.965 95 K CB 0.127 32.535 32.500 -0.153 0.000 0.804 95 K HN -0.000 nan 8.250 nan 0.000 0.454 96 L N -0.187 120.922 121.223 -0.190 0.000 2.240 96 L HA 0.026 4.370 4.340 0.007 0.000 0.211 96 L C -0.010 176.954 176.870 0.158 0.000 1.106 96 L CA 0.645 55.466 54.840 -0.033 0.000 0.793 96 L CB -0.534 41.480 42.059 -0.075 0.000 0.927 96 L HN 0.424 nan 8.230 nan 0.000 0.446 97 H N -1.379 117.801 119.070 0.183 0.000 2.756 97 H HA -0.108 4.451 4.556 0.005 0.000 0.315 97 H C -0.430 175.124 175.328 0.377 0.000 1.210 97 H CA -0.361 55.864 56.048 0.294 0.000 1.150 97 H CB -1.590 28.300 29.762 0.213 0.000 1.463 97 H HN 0.042 nan 8.280 nan 0.000 0.427 98 V N 1.185 121.316 119.914 0.361 0.000 2.455 98 V HA 0.014 4.138 4.120 0.007 0.000 0.273 98 V C 0.957 177.111 176.094 0.099 0.000 1.045 98 V CA -0.289 62.007 62.300 -0.007 0.000 0.976 98 V CB 1.261 32.834 31.823 -0.417 0.000 0.993 98 V HN 0.385 nan 8.190 nan 0.000 0.475 99 D N 7.394 127.832 120.400 0.064 0.000 2.488 99 D HA 0.059 4.702 4.640 0.007 0.000 0.238 99 D C -1.466 174.799 176.300 -0.058 0.000 1.138 99 D CA -1.582 52.427 54.000 0.014 0.000 0.873 99 D CB 1.859 42.672 40.800 0.022 0.000 1.183 99 D HN 0.225 nan 8.370 nan 0.000 0.458 100 P HA -0.148 nan 4.420 nan 0.000 0.218 100 P C 1.003 178.400 177.300 0.161 0.000 1.148 100 P CA 1.005 64.296 63.100 0.317 0.000 0.822 100 P CB 0.284 32.168 31.700 0.305 0.000 0.784 101 E N 0.179 120.407 120.200 0.046 0.000 2.118 101 E HA -0.198 4.156 4.350 0.007 0.000 0.195 101 E C 1.773 178.369 176.600 -0.007 0.000 0.992 101 E CA 1.401 57.817 56.400 0.027 0.000 0.804 101 E CB -1.030 28.674 29.700 0.008 0.000 0.741 101 E HN 0.126 nan 8.360 nan 0.000 0.458 102 N N -0.334 118.312 118.700 -0.090 0.000 2.149 102 N HA -0.156 4.588 4.740 0.007 0.000 0.188 102 N C 1.581 176.977 175.510 -0.191 0.000 1.019 102 N CA 1.161 54.109 53.050 -0.170 0.000 0.857 102 N CB -0.426 37.896 38.487 -0.274 0.000 0.997 102 N HN 0.235 nan 8.380 nan 0.000 0.426 103 F N 1.680 121.621 119.950 -0.016 0.000 2.186 103 F HA -0.002 4.523 4.527 -0.003 0.000 0.299 103 F C 2.413 178.203 175.800 -0.017 0.000 1.090 103 F CA 0.801 58.775 58.000 -0.044 0.000 1.307 103 F CB -0.395 38.562 39.000 -0.071 0.000 1.019 103 F HN -0.031 nan 8.300 nan 0.000 0.489 104 R N 0.265 120.864 120.500 0.165 0.000 2.075 104 R HA -0.105 4.239 4.340 0.007 0.000 0.232 104 R C 2.206 178.530 176.300 0.039 0.000 1.126 104 R CA 1.351 57.508 56.100 0.096 0.000 0.963 104 R CB -0.877 29.465 30.300 0.070 0.000 0.858 104 R HN 0.317 nan 8.270 nan 0.000 0.435 105 L N 0.695 121.892 121.223 -0.044 0.000 2.083 105 L HA -0.189 4.155 4.340 0.007 0.000 0.209 105 L C 2.457 179.308 176.870 -0.030 0.000 1.083 105 L CA 0.699 55.438 54.840 -0.167 0.000 0.752 105 L CB -0.477 41.312 42.059 -0.450 0.000 0.899 105 L HN 0.179 nan 8.230 nan 0.000 0.433 106 L N 0.274 121.517 121.223 0.032 0.000 2.093 106 L HA -0.009 4.335 4.340 0.007 0.000 0.208 106 L C 2.348 179.297 176.870 0.132 0.000 1.085 106 L CA 1.979 56.876 54.840 0.096 0.000 0.755 106 L CB -1.065 41.070 42.059 0.126 0.000 0.904 106 L HN 0.096 nan 8.230 nan 0.000 0.435 107 G N -0.443 108.448 108.800 0.153 0.000 2.459 107 G HA2 -0.333 3.631 3.960 0.007 0.000 0.217 107 G HA3 -0.333 3.631 3.960 0.007 0.000 0.217 107 G C 1.435 176.411 174.900 0.126 0.000 1.183 107 G CA 0.894 46.099 45.100 0.175 0.000 0.776 107 G HN 0.460 nan 8.290 nan 0.000 0.552 108 N N 0.440 119.204 118.700 0.106 0.000 2.069 108 N HA -0.120 4.624 4.740 0.007 0.000 0.191 108 N C 2.356 177.922 175.510 0.094 0.000 1.031 108 N CA 1.325 54.438 53.050 0.106 0.000 0.852 108 N CB -0.792 37.760 38.487 0.107 0.000 1.018 108 N HN 0.193 nan 8.380 nan 0.000 0.423 109 V N 1.496 121.468 119.914 0.098 0.000 2.287 109 V HA -0.198 3.926 4.120 0.007 0.000 0.248 109 V C 2.406 178.493 176.094 -0.013 0.000 1.053 109 V CA 1.180 63.514 62.300 0.057 0.000 1.027 109 V CB -0.628 31.240 31.823 0.074 0.000 0.646 109 V HN 0.208 nan 8.190 nan 0.000 0.447 110 L N 0.096 121.319 121.223 -0.000 0.000 2.012 110 L HA -0.153 4.191 4.340 0.007 0.000 0.210 110 L C 2.341 179.164 176.870 -0.078 0.000 1.073 110 L CA 1.995 56.802 54.840 -0.056 0.000 0.748 110 L CB -0.555 41.470 42.059 -0.058 0.000 0.891 110 L HN 0.146 nan 8.230 nan 0.000 0.431 111 V N -1.548 118.367 119.914 0.001 0.000 2.427 111 V HA -0.311 3.813 4.120 0.007 0.000 0.248 111 V C 2.651 178.692 176.094 -0.088 0.000 1.051 111 V CA 1.671 63.995 62.300 0.040 0.000 1.048 111 V CB -0.743 31.201 31.823 0.200 0.000 0.666 111 V HN 0.636 nan 8.190 nan 0.000 0.456 112 C N -0.457 118.805 119.300 -0.065 0.000 2.429 112 C HA -0.117 4.347 4.460 0.007 0.000 0.277 112 C C 2.758 177.623 174.990 -0.208 0.000 1.262 112 C CA 1.096 60.050 59.018 -0.107 0.000 1.733 112 C CB -0.748 26.962 27.740 -0.051 0.000 2.010 112 C HN 0.457 nan 8.230 nan 0.000 0.483 113 V N 0.930 120.700 119.914 -0.240 0.000 2.343 113 V HA -0.210 3.914 4.120 0.007 0.000 0.247 113 V C 2.271 178.154 176.094 -0.352 0.000 1.051 113 V CA 1.782 63.883 62.300 -0.331 0.000 1.036 113 V CB -0.635 30.986 31.823 -0.336 0.000 0.654 113 V HN 0.552 nan 8.190 nan 0.000 0.451 114 L N 0.200 121.179 121.223 -0.406 0.000 2.083 114 L HA -0.154 4.190 4.340 0.007 0.000 0.209 114 L C 2.752 179.174 176.870 -0.747 0.000 1.083 114 L CA 1.518 56.045 54.840 -0.522 0.000 0.752 114 L CB -0.874 40.980 42.059 -0.341 0.000 0.899 114 L HN 0.363 nan 8.230 nan 0.000 0.433 115 A N -0.588 121.592 122.820 -1.066 0.000 1.902 115 A HA -0.278 4.046 4.320 0.007 0.000 0.217 115 A C 2.324 179.721 177.584 -0.312 0.000 1.181 115 A CA 1.782 53.212 52.037 -1.012 0.000 0.623 115 A CB -0.896 17.706 19.000 -0.664 0.000 0.818 115 A HN 0.519 nan 8.150 nan 0.000 0.443 116 H N -1.259 117.611 119.070 -0.334 0.000 2.389 116 H HA -0.177 4.384 4.556 0.007 0.000 0.299 116 H C 1.798 177.012 175.328 -0.191 0.000 1.081 116 H CA 2.158 58.084 56.048 -0.203 0.000 1.345 116 H CB -0.331 29.322 29.762 -0.182 0.000 1.393 116 H HN 0.641 nan 8.280 nan 0.000 0.520 117 H N -0.976 117.939 119.070 -0.258 0.000 2.551 117 H HA 0.075 4.635 4.556 0.006 0.000 0.266 117 H C 0.368 175.344 175.328 -0.587 0.000 0.964 117 H CA 0.840 56.601 56.048 -0.479 0.000 1.180 117 H CB -0.006 29.340 29.762 -0.694 0.000 1.408 117 H HN 0.241 nan 8.280 nan 0.000 0.563 118 F N -2.245 117.662 119.950 -0.071 0.000 2.856 118 F HA 0.325 4.855 4.527 0.005 0.000 0.338 118 F C 1.962 177.760 175.800 -0.004 0.000 1.100 118 F CA 0.209 58.172 58.000 -0.061 0.000 1.150 118 F CB 0.083 39.085 39.000 0.005 0.000 1.101 118 F HN 0.229 nan 8.300 nan 0.000 0.548 119 G N 2.094 110.963 108.800 0.115 0.000 2.693 119 G HA2 -0.436 3.528 3.960 0.007 0.000 0.354 119 G HA3 -0.436 3.528 3.960 0.007 0.000 0.354 119 G C 1.593 176.609 174.900 0.193 0.000 1.207 119 G CA 1.188 46.349 45.100 0.101 0.000 0.958 119 G HN 0.181 nan 8.290 nan 0.000 0.560 120 K N 1.698 122.180 120.400 0.136 0.000 2.281 120 K HA -0.061 4.263 4.320 0.007 0.000 0.203 120 K C 2.278 178.955 176.600 0.127 0.000 1.046 120 K CA 1.757 58.115 56.287 0.119 0.000 0.938 120 K CB -0.275 32.265 32.500 0.068 0.000 0.737 120 K HN 0.809 nan 8.250 nan 0.000 0.458 121 E N -0.570 119.723 120.200 0.155 0.000 2.478 121 E HA -0.031 4.322 4.350 0.007 0.000 0.194 121 E C -0.037 176.654 176.600 0.153 0.000 1.045 121 E CA -0.243 56.210 56.400 0.088 0.000 0.868 121 E CB -0.060 29.630 29.700 -0.016 0.000 0.885 121 E HN 0.063 nan 8.360 nan 0.000 0.505 122 F N 3.505 123.512 119.950 0.096 0.000 2.605 122 F HA 0.061 4.590 4.527 0.003 0.000 0.352 122 F C 0.514 176.368 175.800 0.090 0.000 1.236 122 F CA -0.529 57.547 58.000 0.127 0.000 1.267 122 F CB -0.282 38.835 39.000 0.196 0.000 1.632 122 F HN -0.203 nan 8.300 nan 0.000 0.639 123 T N 1.995 116.502 114.554 -0.078 0.000 2.828 123 T HA 0.259 4.613 4.350 0.007 0.000 0.290 123 T C -1.636 172.937 174.700 -0.212 0.000 1.019 123 T CA -1.632 60.412 62.100 -0.092 0.000 1.031 123 T CB 1.202 70.039 68.868 -0.051 0.000 1.001 123 T HN 0.153 nan 8.240 nan 0.000 0.531 124 P HA -0.053 nan 4.420 nan 0.000 0.216 124 P C -1.495 175.726 177.300 -0.130 0.000 1.157 124 P CA 1.401 64.434 63.100 -0.111 0.000 0.880 124 P CB -1.228 30.445 31.700 -0.045 0.000 0.791 125 P HA -0.074 nan 4.420 nan 0.000 0.219 125 P C 1.603 178.835 177.300 -0.112 0.000 1.150 125 P CA 0.913 63.960 63.100 -0.088 0.000 0.814 125 P CB -0.386 31.276 31.700 -0.062 0.000 0.787 126 V N -0.047 119.771 119.914 -0.160 0.000 2.307 126 V HA -0.251 3.873 4.120 0.007 0.000 0.245 126 V C 2.725 178.706 176.094 -0.189 0.000 1.045 126 V CA 1.836 64.054 62.300 -0.137 0.000 1.024 126 V CB -1.189 30.553 31.823 -0.134 0.000 0.651 126 V HN 0.166 nan 8.190 nan 0.000 0.449 127 Q N 0.039 119.530 119.800 -0.515 0.000 2.061 127 Q HA -0.239 4.105 4.340 0.007 0.000 0.204 127 Q C 2.253 178.222 176.000 -0.052 0.000 0.984 127 Q CA 2.168 57.707 55.803 -0.440 0.000 0.846 127 Q CB -0.301 28.145 28.738 -0.487 0.000 0.902 127 Q HN 0.621 nan 8.270 nan 0.000 0.421 128 A N 0.745 123.520 122.820 -0.075 0.000 1.908 128 A HA -0.152 4.172 4.320 0.007 0.000 0.218 128 A C 2.284 179.853 177.584 -0.025 0.000 1.181 128 A CA 1.836 53.855 52.037 -0.030 0.000 0.627 128 A CB -1.032 17.942 19.000 -0.043 0.000 0.818 128 A HN 0.582 nan 8.150 nan 0.000 0.445 129 A N -1.659 121.130 122.820 -0.052 0.000 1.902 129 A HA -0.067 4.257 4.320 0.007 0.000 0.217 129 A C 2.106 179.619 177.584 -0.119 0.000 1.181 129 A CA 1.566 53.539 52.037 -0.106 0.000 0.623 129 A CB -0.781 18.120 19.000 -0.164 0.000 0.818 129 A HN 0.568 nan 8.150 nan 0.000 0.443 130 Y N -0.569 119.744 120.300 0.022 0.000 2.242 130 Y HA -0.188 4.364 4.550 0.003 0.000 0.291 130 Y C 2.722 178.668 175.900 0.077 0.000 1.137 130 Y CA 1.833 59.982 58.100 0.082 0.000 1.181 130 Y CB -0.361 38.221 38.460 0.203 0.000 0.989 130 Y HN 0.434 nan 8.280 nan 0.000 0.527 131 Q N 0.670 120.591 119.800 0.202 0.000 2.096 131 Q HA -0.201 4.143 4.340 0.007 0.000 0.204 131 Q C 1.872 177.917 176.000 0.075 0.000 0.982 131 Q CA 1.778 57.663 55.803 0.138 0.000 0.850 131 Q CB 0.006 28.805 28.738 0.102 0.000 0.901 131 Q HN 0.031 nan 8.270 nan 0.000 0.422 132 K N -0.670 119.741 120.400 0.019 0.000 2.097 132 K HA -0.048 4.276 4.320 0.007 0.000 0.206 132 K C 2.009 178.601 176.600 -0.013 0.000 1.049 132 K CA 1.123 57.391 56.287 -0.031 0.000 0.933 132 K CB -0.868 31.577 32.500 -0.092 0.000 0.717 132 K HN 0.123 nan 8.250 nan 0.000 0.442 133 V N 0.329 120.244 119.914 0.002 0.000 2.295 133 V HA -0.187 3.937 4.120 0.007 0.000 0.246 133 V C 2.314 178.484 176.094 0.126 0.000 1.049 133 V CA 1.365 63.686 62.300 0.036 0.000 1.024 133 V CB -0.440 31.374 31.823 -0.015 0.000 0.648 133 V HN 0.003 nan 8.190 nan 0.000 0.447 134 V N 0.100 120.126 119.914 0.187 0.000 2.332 134 V HA -0.283 3.841 4.120 0.007 0.000 0.248 134 V C 2.681 178.852 176.094 0.129 0.000 1.055 134 V CA 2.204 64.655 62.300 0.251 0.000 1.038 134 V CB -0.818 31.152 31.823 0.245 0.000 0.651 134 V HN 0.569 nan 8.190 nan 0.000 0.450 135 A N -0.100 122.769 122.820 0.081 0.000 1.902 135 A HA -0.086 4.238 4.320 0.007 0.000 0.217 135 A C 2.385 179.966 177.584 -0.004 0.000 1.181 135 A CA 1.896 53.955 52.037 0.037 0.000 0.623 135 A CB -1.181 17.835 19.000 0.026 0.000 0.818 135 A HN 0.553 nan 8.150 nan 0.000 0.443 136 G N -0.655 108.138 108.800 -0.011 0.000 2.422 136 G HA2 -0.075 3.889 3.960 0.007 0.000 0.218 136 G HA3 -0.075 3.889 3.960 0.007 0.000 0.218 136 G C 1.470 176.312 174.900 -0.097 0.000 1.146 136 G CA 1.223 46.303 45.100 -0.034 0.000 0.769 136 G HN 0.322 nan 8.290 nan 0.000 0.547 137 V N 1.456 121.284 119.914 -0.144 0.000 2.358 137 V HA -0.080 4.044 4.120 0.007 0.000 0.246 137 V C 3.297 179.098 176.094 -0.488 0.000 1.047 137 V CA 1.852 63.889 62.300 -0.439 0.000 1.035 137 V CB -0.783 30.659 31.823 -0.636 0.000 0.658 137 V HN 0.456 nan 8.190 nan 0.000 0.452 138 A N 0.503 123.162 122.820 -0.268 0.000 1.902 138 A HA -0.289 4.035 4.320 0.007 0.000 0.217 138 A C 2.224 179.676 177.584 -0.219 0.000 1.181 138 A CA 2.163 54.071 52.037 -0.215 0.000 0.623 138 A CB -0.848 18.162 19.000 0.017 0.000 0.818 138 A HN 0.662 nan 8.150 nan 0.000 0.443 139 N N 0.212 118.847 118.700 -0.110 0.000 2.142 139 N HA -0.106 4.638 4.740 0.007 0.000 0.186 139 N C 1.915 177.409 175.510 -0.027 0.000 1.023 139 N CA 1.312 54.356 53.050 -0.010 0.000 0.852 139 N CB -0.220 38.269 38.487 0.004 0.000 0.998 139 N HN 0.348 nan 8.380 nan 0.000 0.424 140 A N 1.175 123.910 122.820 -0.142 0.000 1.969 140 A HA -0.014 4.310 4.320 0.007 0.000 0.218 140 A C 2.253 179.705 177.584 -0.221 0.000 1.169 140 A CA 0.709 52.668 52.037 -0.129 0.000 0.635 140 A CB -0.460 18.502 19.000 -0.064 0.000 0.810 140 A HN 0.340 nan 8.150 nan 0.000 0.445 141 L N -1.319 119.592 121.223 -0.520 0.000 2.270 141 L HA 0.020 4.364 4.340 0.007 0.000 0.210 141 L C 2.608 179.091 176.870 -0.644 0.000 1.104 141 L CA 0.788 55.172 54.840 -0.761 0.000 0.804 141 L CB -0.100 41.136 42.059 -1.371 0.000 0.937 141 L HN 0.382 nan 8.230 nan 0.000 0.450 142 A N -1.878 120.710 122.820 -0.386 0.000 2.275 142 A HA -0.111 4.213 4.320 0.007 0.000 0.212 142 A C 1.808 179.317 177.584 -0.125 0.000 1.201 142 A CA 0.204 52.253 52.037 0.020 0.000 0.843 142 A CB -0.596 18.613 19.000 0.347 0.000 0.873 142 A HN 0.384 nan 8.150 nan 0.000 0.492 143 H N 0.844 119.734 119.070 -0.299 0.000 2.357 143 H HA -0.173 4.385 4.556 0.003 0.000 0.296 143 H C 1.683 176.693 175.328 -0.531 0.000 1.108 143 H CA 2.206 58.002 56.048 -0.420 0.000 1.273 143 H CB 0.057 29.743 29.762 -0.127 0.000 1.367 143 H HN 0.255 nan 8.280 nan 0.000 0.498 144 K N -0.359 119.736 120.400 -0.509 0.000 2.442 144 K HA -0.071 4.253 4.320 0.007 0.000 0.198 144 K C 1.064 177.414 176.600 -0.418 0.000 1.042 144 K CA 0.624 56.628 56.287 -0.472 0.000 0.958 144 K CB -0.331 31.945 32.500 -0.373 0.000 0.766 144 K HN 0.437 nan 8.250 nan 0.000 0.474 145 Y N -0.834 119.237 120.300 -0.381 0.000 2.482 145 Y HA 0.096 4.654 4.550 0.013 0.000 0.270 145 Y C 0.249 176.060 175.900 -0.147 0.000 1.152 145 Y CA -0.141 57.849 58.100 -0.183 0.000 1.292 145 Y CB -0.059 38.393 38.460 -0.013 0.000 1.070 145 Y HN 0.176 nan 8.280 nan 0.000 0.528 146 H N 0.000 119.115 119.070 0.075 0.000 2.539 146 H HA 0.000 4.560 4.556 0.006 0.000 0.296 146 H CA 0.000 56.076 56.048 0.046 0.000 1.023 146 H CB 0.000 29.816 29.762 0.089 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496