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 1y09_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 0.000 176.108 176.094 0.024 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 H N 1.289 120.336 119.070 -0.038 0.000 4.854 2 H HA 0.047 4.604 4.556 0.002 0.000 0.158 2 H C -1.057 174.246 175.328 -0.041 0.000 0.697 2 H CA 0.660 56.688 56.048 -0.034 0.000 1.332 2 H CB -0.276 29.471 29.762 -0.025 0.000 1.529 2 H HN 0.330 nan 8.280 nan 0.000 0.903 3 L N 3.949 125.054 121.223 -0.196 0.000 2.325 3 L HA 0.151 4.492 4.340 0.002 0.000 0.281 3 L C 0.595 177.323 176.870 -0.237 0.000 1.004 3 L CA -0.590 54.130 54.840 -0.200 0.000 0.823 3 L CB 1.924 43.899 42.059 -0.139 0.000 1.236 3 L HN 0.334 nan 8.230 nan 0.000 0.415 4 T N 4.845 119.255 114.554 -0.240 0.000 2.940 4 T HA 0.025 4.376 4.350 0.002 0.000 0.309 4 T C -1.622 173.000 174.700 -0.129 0.000 1.056 4 T CA -0.730 61.258 62.100 -0.187 0.000 1.137 4 T CB 0.987 69.766 68.868 -0.147 0.000 0.976 4 T HN 0.412 nan 8.240 nan 0.000 0.547 5 P HA -0.167 nan 4.420 nan 0.000 0.214 5 P C 1.668 178.927 177.300 -0.069 0.000 1.163 5 P CA 1.019 64.071 63.100 -0.080 0.000 0.889 5 P CB 0.103 31.765 31.700 -0.064 0.000 0.790 6 E N 0.370 120.533 120.200 -0.062 0.000 2.204 6 E HA -0.203 4.148 4.350 0.002 0.000 0.195 6 E C 1.684 178.249 176.600 -0.059 0.000 0.990 6 E CA 1.228 57.597 56.400 -0.051 0.000 0.821 6 E CB -0.923 28.752 29.700 -0.042 0.000 0.750 6 E HN 0.423 nan 8.360 nan 0.000 0.477 7 E N 1.539 121.694 120.200 -0.076 0.000 2.008 7 E HA -0.097 4.254 4.350 0.002 0.000 0.191 7 E C 2.115 178.655 176.600 -0.101 0.000 0.986 7 E CA 0.894 57.241 56.400 -0.088 0.000 0.807 7 E CB -0.091 29.546 29.700 -0.104 0.000 0.766 7 E HN 0.170 nan 8.360 nan 0.000 0.450 8 K N 0.693 121.027 120.400 -0.109 0.000 2.127 8 K HA -0.214 4.108 4.320 0.002 0.000 0.212 8 K C 2.367 178.915 176.600 -0.086 0.000 1.050 8 K CA 1.943 58.163 56.287 -0.112 0.000 0.929 8 K CB -0.259 32.180 32.500 -0.101 0.000 0.715 8 K HN 0.114 nan 8.250 nan 0.000 0.457 9 S N -0.254 115.409 115.700 -0.062 0.000 2.496 9 S HA 0.108 4.579 4.470 0.002 0.000 0.224 9 S C 2.036 176.625 174.600 -0.018 0.000 0.996 9 S CA 0.444 58.623 58.200 -0.036 0.000 0.927 9 S CB 0.261 63.443 63.200 -0.029 0.000 0.774 9 S HN 0.289 nan 8.310 nan 0.000 0.524 10 A N 1.440 124.243 122.820 -0.029 0.000 1.929 10 A HA 0.202 4.523 4.320 0.002 0.000 0.216 10 A C 2.281 179.892 177.584 0.045 0.000 1.176 10 A CA 1.250 53.286 52.037 -0.002 0.000 0.628 10 A CB -0.856 18.133 19.000 -0.018 0.000 0.816 10 A HN 0.416 nan 8.150 nan 0.000 0.444 11 V N -0.761 119.141 119.914 -0.021 0.000 2.283 11 V HA -0.194 3.927 4.120 0.002 0.000 0.243 11 V C 2.749 178.918 176.094 0.126 0.000 1.039 11 V CA 2.476 64.743 62.300 -0.055 0.000 1.016 11 V CB -1.106 30.510 31.823 -0.346 0.000 0.650 11 V HN 0.555 nan 8.190 nan 0.000 0.449 12 T N 0.280 114.863 114.554 0.048 0.000 2.684 12 T HA -0.214 4.138 4.350 0.002 0.000 0.267 12 T C 1.987 176.777 174.700 0.150 0.000 1.036 12 T CA 1.895 64.053 62.100 0.098 0.000 1.148 12 T CB -0.426 68.455 68.868 0.022 0.000 0.863 12 T HN 0.558 nan 8.240 nan 0.000 0.436 13 A N 0.629 123.506 122.820 0.094 0.000 1.930 13 A HA 0.021 4.342 4.320 0.002 0.000 0.217 13 A C 2.229 179.865 177.584 0.088 0.000 1.175 13 A CA 1.249 53.332 52.037 0.077 0.000 0.627 13 A CB -0.728 18.294 19.000 0.037 0.000 0.815 13 A HN 0.450 nan 8.150 nan 0.000 0.443 14 L N -1.431 119.862 121.223 0.117 0.000 2.093 14 L HA -0.087 4.254 4.340 0.002 0.000 0.208 14 L C 2.261 179.203 176.870 0.121 0.000 1.085 14 L CA 1.504 56.356 54.840 0.021 0.000 0.755 14 L CB -0.372 41.717 42.059 0.049 0.000 0.904 14 L HN 0.688 nan 8.230 nan 0.000 0.435 15 W N 0.193 121.567 121.300 0.123 0.000 2.421 15 W HA -0.106 4.555 4.660 0.002 0.000 0.270 15 W C 1.838 178.433 176.519 0.126 0.000 1.233 15 W CA 1.032 58.480 57.345 0.170 0.000 1.226 15 W CB -0.175 29.409 29.460 0.206 0.000 1.121 15 W HN 0.387 nan 8.180 nan 0.000 0.579 16 G N 0.540 109.439 108.800 0.165 0.000 2.471 16 G HA2 -0.248 3.713 3.960 0.002 0.000 0.219 16 G HA3 -0.248 3.713 3.960 0.002 0.000 0.219 16 G C 1.454 176.364 174.900 0.017 0.000 1.125 16 G CA 0.485 45.634 45.100 0.083 0.000 0.775 16 G HN 0.228 nan 8.290 nan 0.000 0.548 17 K N -0.119 120.296 120.400 0.025 0.000 2.374 17 K HA 0.223 4.544 4.320 0.002 0.000 0.196 17 K C 0.025 176.673 176.600 0.080 0.000 1.023 17 K CA -0.270 56.069 56.287 0.087 0.000 1.103 17 K CB 1.038 33.664 32.500 0.211 0.000 0.848 17 K HN 0.109 nan 8.250 nan 0.000 0.528 18 V N 2.919 122.751 119.914 -0.136 0.000 2.530 18 V HA 0.006 4.127 4.120 0.002 0.000 0.282 18 V C 0.272 176.186 176.094 -0.300 0.000 1.048 18 V CA -0.692 61.430 62.300 -0.295 0.000 0.997 18 V CB 0.983 32.270 31.823 -0.892 0.000 0.987 18 V HN 0.244 nan 8.190 nan 0.000 0.477 19 N N 4.871 123.433 118.700 -0.229 0.000 2.448 19 N HA 0.080 4.821 4.740 0.002 0.000 0.250 19 N C 0.823 176.207 175.510 -0.211 0.000 1.136 19 N CA 0.096 53.040 53.050 -0.177 0.000 0.953 19 N CB 1.445 39.861 38.487 -0.117 0.000 1.251 19 N HN 0.412 nan 8.380 nan 0.000 0.502 20 V N 3.252 123.058 119.914 -0.179 0.000 2.332 20 V HA -0.262 3.859 4.120 0.002 0.000 0.248 20 V C 1.355 177.409 176.094 -0.066 0.000 1.055 20 V CA 1.804 64.040 62.300 -0.106 0.000 1.038 20 V CB -0.340 31.491 31.823 0.013 0.000 0.651 20 V HN 0.569 nan 8.190 nan 0.000 0.450 21 D N -0.025 120.343 120.400 -0.055 0.000 2.078 21 D HA -0.166 4.475 4.640 0.002 0.000 0.193 21 D C 2.206 178.464 176.300 -0.070 0.000 0.990 21 D CA 1.535 55.510 54.000 -0.042 0.000 0.827 21 D CB -0.356 40.425 40.800 -0.031 0.000 0.975 21 D HN 0.543 nan 8.370 nan 0.000 0.451 22 E N 0.267 120.413 120.200 -0.090 0.000 2.058 22 E HA -0.136 4.215 4.350 0.002 0.000 0.194 22 E C 2.291 178.795 176.600 -0.160 0.000 0.997 22 E CA 0.841 57.180 56.400 -0.101 0.000 0.801 22 E CB -0.100 29.555 29.700 -0.075 0.000 0.746 22 E HN 0.076 nan 8.360 nan 0.000 0.450 23 V N 0.885 120.658 119.914 -0.235 0.000 2.358 23 V HA -0.178 3.944 4.120 0.002 0.000 0.246 23 V C 2.339 178.322 176.094 -0.185 0.000 1.047 23 V CA 2.002 64.117 62.300 -0.308 0.000 1.035 23 V CB -0.867 30.733 31.823 -0.373 0.000 0.658 23 V HN 0.421 nan 8.190 nan 0.000 0.452 24 G N -0.061 108.669 108.800 -0.117 0.000 2.418 24 G HA2 -0.151 3.811 3.960 0.002 0.000 0.217 24 G HA3 -0.151 3.811 3.960 0.002 0.000 0.217 24 G C 1.659 176.503 174.900 -0.093 0.000 1.158 24 G CA 0.907 45.957 45.100 -0.083 0.000 0.771 24 G HN 0.575 nan 8.290 nan 0.000 0.545 25 G N 0.491 109.240 108.800 -0.084 0.000 2.469 25 G HA2 -0.242 3.719 3.960 0.002 0.000 0.219 25 G HA3 -0.242 3.719 3.960 0.002 0.000 0.219 25 G C 1.587 176.436 174.900 -0.085 0.000 1.150 25 G CA 1.327 46.383 45.100 -0.074 0.000 0.763 25 G HN 0.544 nan 8.290 nan 0.000 0.561 26 E N 0.163 120.299 120.200 -0.107 0.000 2.112 26 E HA 0.147 4.498 4.350 0.002 0.000 0.190 26 E C 2.755 179.290 176.600 -0.108 0.000 0.979 26 E CA 0.853 57.186 56.400 -0.111 0.000 0.814 26 E CB -0.210 29.408 29.700 -0.137 0.000 0.762 26 E HN 0.332 nan 8.360 nan 0.000 0.460 27 A N 0.869 123.618 122.820 -0.118 0.000 1.858 27 A HA -0.161 4.160 4.320 0.002 0.000 0.216 27 A C 2.128 179.667 177.584 -0.074 0.000 1.190 27 A CA 1.283 53.260 52.037 -0.099 0.000 0.617 27 A CB -0.743 18.187 19.000 -0.117 0.000 0.827 27 A HN 0.372 nan 8.150 nan 0.000 0.443 28 L N -0.001 121.170 121.223 -0.087 0.000 2.046 28 L HA -0.015 4.326 4.340 0.002 0.000 0.208 28 L C 2.466 179.291 176.870 -0.076 0.000 1.077 28 L CA 2.203 56.991 54.840 -0.086 0.000 0.747 28 L CB -0.933 41.048 42.059 -0.131 0.000 0.896 28 L HN 0.335 nan 8.230 nan 0.000 0.432 29 G N -1.102 107.654 108.800 -0.074 0.000 2.421 29 G HA2 -0.258 3.704 3.960 0.002 0.000 0.216 29 G HA3 -0.258 3.704 3.960 0.002 0.000 0.216 29 G C 1.770 176.637 174.900 -0.056 0.000 1.171 29 G CA 0.713 45.776 45.100 -0.061 0.000 0.775 29 G HN 0.342 nan 8.290 nan 0.000 0.543 30 R N -0.614 119.850 120.500 -0.060 0.000 2.096 30 R HA -0.016 4.325 4.340 0.002 0.000 0.235 30 R C 2.498 178.765 176.300 -0.055 0.000 1.127 30 R CA 1.121 57.184 56.100 -0.062 0.000 0.968 30 R CB -0.484 29.782 30.300 -0.057 0.000 0.861 30 R HN 0.376 nan 8.270 nan 0.000 0.440 31 L N 1.107 122.321 121.223 -0.014 0.000 2.012 31 L HA -0.177 4.164 4.340 0.002 0.000 0.210 31 L C 1.891 178.761 176.870 0.001 0.000 1.073 31 L CA 1.738 56.604 54.840 0.044 0.000 0.748 31 L CB -0.273 41.817 42.059 0.052 0.000 0.891 31 L HN 0.150 nan 8.230 nan 0.000 0.431 32 L N -1.852 119.361 121.223 -0.017 0.000 2.201 32 L HA -0.138 4.204 4.340 0.002 0.000 0.212 32 L C 2.243 179.081 176.870 -0.055 0.000 1.105 32 L CA 0.591 55.422 54.840 -0.015 0.000 0.775 32 L CB -0.563 41.496 42.059 -0.000 0.000 0.913 32 L HN 0.161 nan 8.230 nan 0.000 0.440 33 V N -1.281 118.585 119.914 -0.079 0.000 2.599 33 V HA -0.089 4.032 4.120 0.002 0.000 0.245 33 V C 2.223 178.214 176.094 -0.170 0.000 1.046 33 V CA 0.757 63.000 62.300 -0.094 0.000 1.065 33 V CB 0.637 32.415 31.823 -0.076 0.000 0.703 33 V HN 0.138 nan 8.190 nan 0.000 0.464 34 V N -1.368 118.378 119.914 -0.281 0.000 2.591 34 V HA -0.040 4.082 4.120 0.002 0.000 0.249 34 V C 0.577 176.167 176.094 -0.839 0.000 1.053 34 V CA 1.171 63.141 62.300 -0.549 0.000 1.068 34 V CB -0.440 30.951 31.823 -0.721 0.000 0.689 34 V HN 0.597 nan 8.190 nan 0.000 0.462 35 Y N -0.541 119.533 120.300 -0.378 0.000 2.748 35 Y HA 0.404 4.955 4.550 0.002 0.000 0.359 35 Y C -1.950 173.460 175.900 -0.815 0.000 1.030 35 Y CA -3.012 54.542 58.100 -0.910 0.000 1.169 35 Y CB 0.568 38.425 38.460 -1.004 0.000 1.127 35 Y HN 0.154 nan 8.280 nan 0.000 0.644 36 P HA -0.179 nan 4.420 nan 0.000 0.219 36 P C 1.331 178.646 177.300 0.025 0.000 1.146 36 P CA 1.578 64.643 63.100 -0.058 0.000 0.808 36 P CB -0.060 31.684 31.700 0.073 0.000 0.779 37 W N 0.371 121.724 121.300 0.090 0.000 2.421 37 W HA -0.120 4.541 4.660 0.002 0.000 0.270 37 W C 1.504 178.046 176.519 0.039 0.000 1.233 37 W CA 1.489 58.858 57.345 0.041 0.000 1.226 37 W CB -2.555 26.924 29.460 0.030 0.000 1.121 37 W HN -0.061 nan 8.180 nan 0.000 0.579 38 T N -1.365 113.092 114.554 -0.161 0.000 3.051 38 T HA -0.166 4.186 4.350 0.002 0.000 0.269 38 T C 1.436 176.246 174.700 0.183 0.000 1.127 38 T CA 1.412 63.552 62.100 0.067 0.000 1.107 38 T CB -0.544 68.356 68.868 0.054 0.000 0.898 38 T HN 0.490 nan 8.240 nan 0.000 0.517 39 Q N 0.910 120.777 119.800 0.112 0.000 2.488 39 Q HA -0.009 4.333 4.340 0.002 0.000 0.211 39 Q C 2.480 178.481 176.000 0.002 0.000 0.967 39 Q CA 0.603 56.501 55.803 0.158 0.000 0.926 39 Q CB -0.236 28.563 28.738 0.102 0.000 0.992 39 Q HN 0.751 nan 8.270 nan 0.000 0.506 40 R N -0.134 120.253 120.500 -0.187 0.000 2.193 40 R HA -0.107 4.234 4.340 0.002 0.000 0.229 40 R C 0.772 176.718 176.300 -0.590 0.000 1.110 40 R CA 1.214 57.079 56.100 -0.391 0.000 0.988 40 R CB -0.232 29.747 30.300 -0.536 0.000 0.871 40 R HN 0.182 nan 8.270 nan 0.000 0.458 41 F N -0.422 119.308 119.950 -0.367 0.000 2.765 41 F HA 0.252 4.780 4.527 0.002 0.000 0.302 41 F C 0.405 175.662 175.800 -0.906 0.000 1.111 41 F CA -0.054 57.542 58.000 -0.674 0.000 1.359 41 F CB 0.334 38.759 39.000 -0.958 0.000 1.097 41 F HN -0.106 nan 8.300 nan 0.000 0.577 42 F N -0.509 119.376 119.950 -0.108 0.000 2.764 42 F HA 0.255 4.783 4.527 0.002 0.000 0.310 42 F C 1.524 177.240 175.800 -0.141 0.000 1.124 42 F CA -0.797 57.000 58.000 -0.337 0.000 1.252 42 F CB -0.349 38.321 39.000 -0.550 0.000 1.010 42 F HN -0.182 nan 8.300 nan 0.000 0.518 43 E N 0.347 120.575 120.200 0.047 0.000 2.114 43 E HA -0.231 4.120 4.350 0.002 0.000 0.199 43 E C 2.137 178.823 176.600 0.144 0.000 1.008 43 E CA 1.857 58.303 56.400 0.076 0.000 0.810 43 E CB -0.525 29.191 29.700 0.027 0.000 0.739 43 E HN 0.386 nan 8.360 nan 0.000 0.456 44 S N -0.198 115.611 115.700 0.181 0.000 2.720 44 S HA 0.014 4.486 4.470 0.002 0.000 0.222 44 S C 1.335 176.174 174.600 0.398 0.000 0.958 44 S CA -0.151 58.189 58.200 0.233 0.000 0.943 44 S CB -0.313 63.005 63.200 0.198 0.000 0.779 44 S HN -0.014 nan 8.310 nan 0.000 0.526 45 F N 2.348 122.369 119.950 0.117 0.000 2.512 45 F HA 0.423 4.951 4.527 0.002 0.000 0.296 45 F C 1.894 177.724 175.800 0.051 0.000 1.110 45 F CA -0.106 57.945 58.000 0.085 0.000 1.446 45 F CB -0.352 38.700 39.000 0.088 0.000 1.092 45 F HN 0.545 nan 8.300 nan 0.000 0.554 46 G N -0.406 108.534 108.800 0.233 0.000 2.301 46 G HA2 -0.157 3.804 3.960 0.002 0.000 0.194 46 G HA3 -0.157 3.804 3.960 0.002 0.000 0.194 46 G C -1.230 173.734 174.900 0.108 0.000 1.266 46 G CA -0.517 44.660 45.100 0.128 0.000 1.210 46 G HN 0.029 nan 8.290 nan 0.000 0.524 47 D N 0.893 121.338 120.400 0.074 0.000 2.383 47 D HA 0.504 5.145 4.640 0.002 0.000 0.252 47 D C 1.017 177.356 176.300 0.066 0.000 1.166 47 D CA 0.221 54.256 54.000 0.059 0.000 0.879 47 D CB 0.513 41.336 40.800 0.038 0.000 1.164 47 D HN 0.475 nan 8.370 nan 0.000 0.462 48 L N 2.682 123.942 121.223 0.063 0.000 3.431 48 L HA 0.084 4.425 4.340 0.002 0.000 0.316 48 L C 1.548 178.442 176.870 0.040 0.000 1.305 48 L CA -0.182 54.693 54.840 0.058 0.000 0.995 48 L CB 0.378 42.485 42.059 0.080 0.000 1.411 48 L HN 0.256 nan 8.230 nan 0.000 0.610 49 S N -1.143 114.577 115.700 0.033 0.000 2.406 49 S HA -0.027 4.445 4.470 0.002 0.000 0.228 49 S C 1.088 175.699 174.600 0.018 0.000 1.020 49 S CA 0.954 59.169 58.200 0.026 0.000 0.965 49 S CB -0.362 62.852 63.200 0.024 0.000 0.798 49 S HN 0.556 nan 8.310 nan 0.000 0.488 50 T N -1.965 112.597 114.554 0.013 0.000 2.916 50 T HA 0.527 4.878 4.350 0.002 0.000 0.292 50 T C -2.699 172.000 174.700 -0.001 0.000 1.055 50 T CA -2.119 59.984 62.100 0.005 0.000 1.009 50 T CB 1.883 70.753 68.868 0.004 0.000 1.118 50 T HN -0.251 nan 8.240 nan 0.000 0.497 51 P HA -0.115 nan 4.420 nan 0.000 0.215 51 P C 0.729 178.020 177.300 -0.015 0.000 1.163 51 P CA 1.490 64.580 63.100 -0.017 0.000 0.894 51 P CB -0.137 31.549 31.700 -0.022 0.000 0.791 52 D N -0.351 120.042 120.400 -0.012 0.000 2.116 52 D HA -0.180 4.462 4.640 0.002 0.000 0.193 52 D C 2.065 178.360 176.300 -0.008 0.000 0.998 52 D CA 1.697 55.689 54.000 -0.012 0.000 0.836 52 D CB -0.949 39.845 40.800 -0.010 0.000 0.951 52 D HN 0.094 nan 8.370 nan 0.000 0.449 53 A N 0.532 123.351 122.820 -0.001 0.000 1.877 53 A HA -0.152 4.169 4.320 0.002 0.000 0.216 53 A C 2.420 180.009 177.584 0.008 0.000 1.186 53 A CA 1.278 53.318 52.037 0.005 0.000 0.620 53 A CB -0.947 18.061 19.000 0.013 0.000 0.822 53 A HN 0.157 nan 8.150 nan 0.000 0.443 54 V N 0.054 119.973 119.914 0.007 0.000 2.332 54 V HA -0.294 3.827 4.120 0.002 0.000 0.248 54 V C 2.593 178.683 176.094 -0.006 0.000 1.055 54 V CA 2.051 64.356 62.300 0.009 0.000 1.038 54 V CB -0.679 31.144 31.823 -0.001 0.000 0.651 54 V HN 0.518 nan 8.190 nan 0.000 0.450 55 M N 0.229 119.819 119.600 -0.017 0.000 2.394 55 M HA 0.052 4.533 4.480 0.002 0.000 0.264 55 M C 2.063 178.348 176.300 -0.026 0.000 1.073 55 M CA 1.550 56.834 55.300 -0.027 0.000 1.111 55 M CB -1.421 31.159 32.600 -0.034 0.000 1.401 55 M HN 0.427 nan 8.290 nan 0.000 0.448 56 G N -0.161 108.627 108.800 -0.019 0.000 2.939 56 G HA2 -0.073 3.889 3.960 0.002 0.000 0.210 56 G HA3 -0.073 3.889 3.960 0.002 0.000 0.210 56 G C 0.669 175.556 174.900 -0.021 0.000 1.160 56 G CA -0.240 44.847 45.100 -0.021 0.000 0.770 56 G HN 0.367 nan 8.290 nan 0.000 0.543 57 N N 1.647 120.338 118.700 -0.014 0.000 2.416 57 N HA 0.090 4.831 4.740 0.002 0.000 0.271 57 N C -1.300 174.179 175.510 -0.052 0.000 1.245 57 N CA -1.462 51.577 53.050 -0.019 0.000 0.940 57 N CB 1.846 40.346 38.487 0.020 0.000 1.175 57 N HN -0.027 nan 8.380 nan 0.000 0.483 58 P HA -0.149 nan 4.420 nan 0.000 0.217 58 P C 0.744 177.957 177.300 -0.145 0.000 1.148 58 P CA 1.473 64.520 63.100 -0.088 0.000 0.828 58 P CB 0.402 32.053 31.700 -0.081 0.000 0.783 59 K N -0.772 119.470 120.400 -0.262 0.000 2.155 59 K HA -0.019 4.302 4.320 0.002 0.000 0.203 59 K C 2.041 178.390 176.600 -0.418 0.000 1.052 59 K CA 0.658 56.614 56.287 -0.551 0.000 0.948 59 K CB -0.503 31.338 32.500 -1.098 0.000 0.728 59 K HN -0.022 nan 8.250 nan 0.000 0.448 60 V N 1.621 121.463 119.914 -0.121 0.000 2.323 60 V HA -0.226 3.896 4.120 0.002 0.000 0.244 60 V C 2.009 178.119 176.094 0.026 0.000 1.041 60 V CA 1.662 64.023 62.300 0.102 0.000 1.025 60 V CB -0.206 31.659 31.823 0.070 0.000 0.656 60 V HN 0.254 nan 8.190 nan 0.000 0.451 61 K N -0.105 120.280 120.400 -0.025 0.000 2.057 61 K HA -0.124 4.198 4.320 0.002 0.000 0.207 61 K C 2.235 178.827 176.600 -0.013 0.000 1.049 61 K CA 1.482 57.751 56.287 -0.029 0.000 0.931 61 K CB -0.349 32.128 32.500 -0.039 0.000 0.714 61 K HN 0.476 nan 8.250 nan 0.000 0.440 62 A N 0.696 123.506 122.820 -0.016 0.000 1.897 62 A HA -0.190 4.131 4.320 0.002 0.000 0.215 62 A C 1.926 179.569 177.584 0.097 0.000 1.181 62 A CA 1.582 53.626 52.037 0.012 0.000 0.620 62 A CB -0.658 18.324 19.000 -0.030 0.000 0.821 62 A HN 0.325 nan 8.150 nan 0.000 0.443 63 H N 0.036 119.114 119.070 0.014 0.000 2.423 63 H HA 0.005 4.563 4.556 0.002 0.000 0.297 63 H C 2.115 177.491 175.328 0.079 0.000 1.075 63 H CA 1.353 57.465 56.048 0.108 0.000 1.342 63 H CB -0.659 29.266 29.762 0.272 0.000 1.395 63 H HN 0.320 nan 8.280 nan 0.000 0.530 64 G N 0.482 109.254 108.800 -0.047 0.000 2.418 64 G HA2 -0.304 3.657 3.960 0.002 0.000 0.217 64 G HA3 -0.304 3.657 3.960 0.002 0.000 0.217 64 G C 1.765 176.631 174.900 -0.055 0.000 1.158 64 G CA 0.766 45.797 45.100 -0.113 0.000 0.771 64 G HN 0.448 nan 8.290 nan 0.000 0.545 65 K N 0.413 120.811 120.400 -0.003 0.000 2.097 65 K HA -0.098 4.224 4.320 0.002 0.000 0.206 65 K C 2.420 179.062 176.600 0.068 0.000 1.049 65 K CA 1.552 57.857 56.287 0.030 0.000 0.933 65 K CB -0.153 32.366 32.500 0.031 0.000 0.717 65 K HN 0.266 nan 8.250 nan 0.000 0.442 66 K N 0.206 120.659 120.400 0.089 0.000 2.001 66 K HA -0.092 4.229 4.320 0.002 0.000 0.208 66 K C 1.931 178.606 176.600 0.126 0.000 1.048 66 K CA 1.288 57.657 56.287 0.136 0.000 0.932 66 K CB -0.088 32.551 32.500 0.231 0.000 0.715 66 K HN -0.045 nan 8.250 nan 0.000 0.437 67 V N 1.039 120.980 119.914 0.045 0.000 2.231 67 V HA -0.267 3.854 4.120 0.002 0.000 0.248 67 V C 2.225 178.387 176.094 0.113 0.000 1.054 67 V CA 1.790 64.112 62.300 0.035 0.000 1.015 67 V CB -0.399 31.353 31.823 -0.119 0.000 0.638 67 V HN 0.307 nan 8.190 nan 0.000 0.444 68 L N 0.546 121.828 121.223 0.098 0.000 2.201 68 L HA 0.001 4.342 4.340 0.002 0.000 0.212 68 L C 2.352 179.411 176.870 0.316 0.000 1.105 68 L CA 1.904 56.867 54.840 0.205 0.000 0.775 68 L CB -1.138 41.013 42.059 0.154 0.000 0.913 68 L HN 0.348 nan 8.230 nan 0.000 0.440 69 G N -1.121 107.813 108.800 0.224 0.000 2.459 69 G HA2 -0.308 3.654 3.960 0.002 0.000 0.217 69 G HA3 -0.308 3.654 3.960 0.002 0.000 0.217 69 G C 1.668 176.716 174.900 0.248 0.000 1.183 69 G CA 0.771 46.006 45.100 0.225 0.000 0.776 69 G HN 0.507 nan 8.290 nan 0.000 0.552 70 A N 0.018 122.982 122.820 0.240 0.000 1.972 70 A HA 0.059 4.381 4.320 0.002 0.000 0.219 70 A C 2.180 179.981 177.584 0.362 0.000 1.169 70 A CA 1.611 53.812 52.037 0.274 0.000 0.635 70 A CB -0.499 18.666 19.000 0.275 0.000 0.810 70 A HN 0.425 nan 8.150 nan 0.000 0.446 71 F N 0.388 120.443 119.950 0.175 0.000 2.113 71 F HA -0.101 4.427 4.527 0.002 0.000 0.297 71 F C 2.715 178.550 175.800 0.058 0.000 1.103 71 F CA 1.727 59.801 58.000 0.123 0.000 1.248 71 F CB -0.395 38.613 39.000 0.015 0.000 0.999 71 F HN 0.223 nan 8.300 nan 0.000 0.475 72 S N 0.112 116.004 115.700 0.320 0.000 2.359 72 S HA -0.231 4.240 4.470 0.002 0.000 0.224 72 S C 1.758 176.390 174.600 0.053 0.000 1.035 72 S CA 1.931 60.254 58.200 0.205 0.000 1.018 72 S CB -0.628 62.909 63.200 0.562 0.000 0.876 72 S HN 0.482 nan 8.310 nan 0.000 0.448 73 D N 0.493 120.958 120.400 0.108 0.000 2.218 73 D HA -0.018 4.623 4.640 0.002 0.000 0.204 73 D C 1.981 178.293 176.300 0.020 0.000 0.976 73 D CA 1.060 55.102 54.000 0.071 0.000 0.853 73 D CB -0.878 39.971 40.800 0.081 0.000 0.939 73 D HN 0.552 nan 8.370 nan 0.000 0.481 74 G N 0.856 109.610 108.800 -0.077 0.000 2.422 74 G HA2 -0.172 3.789 3.960 0.002 0.000 0.218 74 G HA3 -0.172 3.789 3.960 0.002 0.000 0.218 74 G C 1.613 176.387 174.900 -0.211 0.000 1.140 74 G CA 0.065 45.050 45.100 -0.192 0.000 0.775 74 G HN 0.288 nan 8.290 nan 0.000 0.545 75 L N 0.649 121.676 121.223 -0.327 0.000 2.633 75 L HA 0.105 4.447 4.340 0.002 0.000 0.235 75 L C 2.757 179.486 176.870 -0.235 0.000 1.163 75 L CA 0.485 55.118 54.840 -0.345 0.000 0.859 75 L CB -0.090 41.679 42.059 -0.483 0.000 0.973 75 L HN 0.296 nan 8.230 nan 0.000 0.451 76 A N -1.641 121.048 122.820 -0.217 0.000 2.267 76 A HA 0.066 4.388 4.320 0.002 0.000 0.213 76 A C 0.663 177.950 177.584 -0.496 0.000 1.192 76 A CA 0.110 51.954 52.037 -0.322 0.000 0.851 76 A CB -0.290 18.498 19.000 -0.355 0.000 0.881 76 A HN 0.463 nan 8.150 nan 0.000 0.494 77 H N -0.709 118.246 119.070 -0.191 0.000 2.587 77 H HA 0.381 4.939 4.556 0.002 0.000 0.245 77 H C 0.906 176.127 175.328 -0.179 0.000 1.238 77 H CA -0.302 55.634 56.048 -0.186 0.000 0.963 77 H CB 0.143 29.762 29.762 -0.239 0.000 1.904 77 H HN 0.231 nan 8.280 nan 0.000 0.584 78 L N -0.209 120.955 121.223 -0.099 0.000 2.191 78 L HA -0.136 4.205 4.340 0.002 0.000 0.212 78 L C 1.143 177.967 176.870 -0.076 0.000 1.103 78 L CA 1.087 55.864 54.840 -0.105 0.000 0.769 78 L CB 0.061 42.040 42.059 -0.133 0.000 0.908 78 L HN 0.378 nan 8.230 nan 0.000 0.438 79 D N -0.317 120.044 120.400 -0.065 0.000 2.371 79 D HA -0.073 4.569 4.640 0.002 0.000 0.221 79 D C 0.500 176.773 176.300 -0.045 0.000 0.986 79 D CA 0.773 54.742 54.000 -0.051 0.000 0.899 79 D CB -0.075 40.696 40.800 -0.047 0.000 0.902 79 D HN 0.149 nan 8.370 nan 0.000 0.530 80 N N -0.126 118.545 118.700 -0.048 0.000 2.666 80 N HA 0.102 4.843 4.740 0.002 0.000 0.253 80 N C 0.692 176.139 175.510 -0.105 0.000 1.621 80 N CA -0.053 52.957 53.050 -0.068 0.000 0.785 80 N CB -0.000 38.450 38.487 -0.061 0.000 1.332 80 N HN -0.132 nan 8.380 nan 0.000 0.514 81 L N 0.034 121.206 121.223 -0.084 0.000 2.083 81 L HA -0.104 4.238 4.340 0.002 0.000 0.209 81 L C 2.024 178.868 176.870 -0.042 0.000 1.083 81 L CA 1.063 55.870 54.840 -0.053 0.000 0.752 81 L CB -0.102 41.972 42.059 0.024 0.000 0.899 81 L HN 0.254 nan 8.230 nan 0.000 0.433 82 K N 0.311 120.652 120.400 -0.097 0.000 2.002 82 K HA -0.113 4.208 4.320 0.002 0.000 0.209 82 K C 2.097 178.628 176.600 -0.115 0.000 1.048 82 K CA 1.529 57.721 56.287 -0.157 0.000 0.930 82 K CB -0.742 31.557 32.500 -0.336 0.000 0.714 82 K HN 0.311 nan 8.250 nan 0.000 0.438 83 G N -0.774 107.946 108.800 -0.132 0.000 2.418 83 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 83 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 83 G C 1.509 176.295 174.900 -0.191 0.000 1.158 83 G CA 1.396 46.423 45.100 -0.123 0.000 0.771 83 G HN 0.286 nan 8.290 nan 0.000 0.545 84 T N 0.553 114.909 114.554 -0.330 0.000 2.833 84 T HA -0.024 4.327 4.350 0.002 0.000 0.269 84 T C 1.313 175.696 174.700 -0.528 0.000 1.054 84 T CA 0.725 62.477 62.100 -0.580 0.000 1.135 84 T CB -0.212 68.095 68.868 -0.935 0.000 0.869 84 T HN 0.211 nan 8.240 nan 0.000 0.466 85 F N 0.256 120.126 119.950 -0.135 0.000 2.639 85 F HA 0.558 5.086 4.527 0.002 0.000 0.302 85 F C 1.798 177.567 175.800 -0.051 0.000 1.097 85 F CA -1.266 56.669 58.000 -0.108 0.000 1.294 85 F CB -0.523 38.391 39.000 -0.144 0.000 1.027 85 F HN 0.063 nan 8.300 nan 0.000 0.550 86 A N 0.080 122.961 122.820 0.103 0.000 1.933 86 A HA -0.185 4.136 4.320 0.002 0.000 0.218 86 A C 2.376 180.020 177.584 0.101 0.000 1.175 86 A CA 2.405 54.513 52.037 0.117 0.000 0.628 86 A CB -1.120 17.932 19.000 0.087 0.000 0.814 86 A HN 0.379 nan 8.150 nan 0.000 0.444 87 T N -2.598 112.001 114.554 0.076 0.000 2.857 87 T HA -0.027 4.324 4.350 0.002 0.000 0.266 87 T C 1.697 176.456 174.700 0.098 0.000 1.048 87 T CA 1.174 63.314 62.100 0.066 0.000 1.139 87 T CB -0.294 68.600 68.868 0.043 0.000 0.874 87 T HN 0.071 nan 8.240 nan 0.000 0.455 88 L N 1.735 123.045 121.223 0.145 0.000 2.093 88 L HA 0.056 4.397 4.340 0.002 0.000 0.208 88 L C 2.983 179.980 176.870 0.213 0.000 1.085 88 L CA 1.540 56.504 54.840 0.207 0.000 0.755 88 L CB -1.630 40.547 42.059 0.197 0.000 0.904 88 L HN 0.462 nan 8.230 nan 0.000 0.435 89 S N -0.565 115.214 115.700 0.131 0.000 2.348 89 S HA -0.207 4.265 4.470 0.002 0.000 0.221 89 S C 1.864 176.500 174.600 0.059 0.000 1.033 89 S CA 1.483 59.770 58.200 0.145 0.000 1.010 89 S CB -0.021 63.288 63.200 0.181 0.000 0.891 89 S HN 0.483 nan 8.310 nan 0.000 0.442 90 E N 0.209 120.419 120.200 0.016 0.000 2.058 90 E HA -0.178 4.173 4.350 0.002 0.000 0.194 90 E C 2.127 178.668 176.600 -0.100 0.000 0.997 90 E CA 1.491 57.845 56.400 -0.078 0.000 0.801 90 E CB -0.335 29.355 29.700 -0.017 0.000 0.746 90 E HN 0.447 nan 8.360 nan 0.000 0.450 91 L N 0.531 121.747 121.223 -0.012 0.000 2.046 91 L HA -0.195 4.146 4.340 0.002 0.000 0.208 91 L C 2.008 178.804 176.870 -0.123 0.000 1.077 91 L CA 1.963 56.769 54.840 -0.058 0.000 0.747 91 L CB -0.362 41.688 42.059 -0.015 0.000 0.896 91 L HN 0.107 nan 8.230 nan 0.000 0.432 92 H N -2.031 116.999 119.070 -0.068 0.000 2.387 92 H HA -0.192 4.365 4.556 0.002 0.000 0.299 92 H C 2.397 177.628 175.328 -0.162 0.000 1.090 92 H CA 1.944 57.990 56.048 -0.004 0.000 1.332 92 H CB -0.618 29.307 29.762 0.271 0.000 1.386 92 H HN 0.565 nan 8.280 nan 0.000 0.516 93 C N 0.394 119.438 119.300 -0.426 0.000 2.508 93 C HA -0.096 4.366 4.460 0.002 0.000 0.280 93 C C 2.234 177.000 174.990 -0.373 0.000 1.262 93 C CA 1.163 59.709 59.018 -0.787 0.000 1.706 93 C CB -0.502 26.410 27.740 -1.381 0.000 2.078 93 C HN 0.560 nan 8.230 nan 0.000 0.480 94 D N 0.145 120.353 120.400 -0.319 0.000 2.162 94 D HA -0.034 4.607 4.640 0.002 0.000 0.203 94 D C 2.115 178.261 176.300 -0.256 0.000 0.967 94 D CA 1.193 55.085 54.000 -0.180 0.000 0.840 94 D CB -0.274 40.467 40.800 -0.097 0.000 0.972 94 D HN 0.420 nan 8.370 nan 0.000 0.482 95 K N -0.419 119.784 120.400 -0.329 0.000 2.276 95 K HA 0.272 4.594 4.320 0.002 0.000 0.198 95 K C 1.871 178.126 176.600 -0.576 0.000 1.052 95 K CA 0.201 56.278 56.287 -0.349 0.000 0.984 95 K CB 0.361 32.746 32.500 -0.191 0.000 0.836 95 K HN 0.031 nan 8.250 nan 0.000 0.490 96 L N -0.146 120.749 121.223 -0.546 0.000 2.556 96 L HA 0.143 4.484 4.340 0.002 0.000 0.226 96 L C -0.436 176.277 176.870 -0.262 0.000 1.089 96 L CA -0.113 54.495 54.840 -0.387 0.000 0.864 96 L CB -0.120 41.734 42.059 -0.341 0.000 1.067 96 L HN 0.335 nan 8.230 nan 0.000 0.477 97 H N -0.578 118.503 119.070 0.018 0.000 2.692 97 H HA -0.110 4.448 4.556 0.002 0.000 0.316 97 H C -0.323 175.102 175.328 0.162 0.000 1.176 97 H CA 0.180 56.284 56.048 0.094 0.000 1.142 97 H CB -2.167 27.656 29.762 0.102 0.000 1.475 97 H HN 0.040 nan 8.280 nan 0.000 0.423 98 V N 1.438 121.416 119.914 0.106 0.000 2.364 98 V HA 0.048 4.169 4.120 0.002 0.000 0.272 98 V C 1.000 177.072 176.094 -0.036 0.000 1.036 98 V CA -0.642 61.570 62.300 -0.146 0.000 0.880 98 V CB 1.758 33.392 31.823 -0.314 0.000 0.991 98 V HN 0.300 nan 8.190 nan 0.000 0.460 99 D N 7.847 128.227 120.400 -0.033 0.000 2.450 99 D HA 0.090 4.731 4.640 0.002 0.000 0.247 99 D C -1.515 174.495 176.300 -0.483 0.000 1.162 99 D CA -1.703 52.217 54.000 -0.133 0.000 0.879 99 D CB 1.834 42.638 40.800 0.006 0.000 1.163 99 D HN 0.234 nan 8.370 nan 0.000 0.472 100 P HA -0.111 nan 4.420 nan 0.000 0.225 100 P C 0.923 177.889 177.300 -0.556 0.000 1.148 100 P CA 0.640 63.191 63.100 -0.915 0.000 0.779 100 P CB 0.277 31.657 31.700 -0.533 0.000 0.780 101 E N 0.813 120.818 120.200 -0.326 0.000 2.209 101 E HA -0.209 4.143 4.350 0.002 0.000 0.196 101 E C 1.485 177.973 176.600 -0.188 0.000 0.993 101 E CA 1.516 57.811 56.400 -0.176 0.000 0.819 101 E CB -1.182 28.465 29.700 -0.087 0.000 0.745 101 E HN 0.261 nan 8.360 nan 0.000 0.477 102 N N -1.035 117.490 118.700 -0.291 0.000 2.289 102 N HA -0.130 4.611 4.740 0.002 0.000 0.184 102 N C 1.006 176.414 175.510 -0.171 0.000 1.016 102 N CA 1.158 54.068 53.050 -0.234 0.000 0.872 102 N CB -0.176 38.145 38.487 -0.276 0.000 0.973 102 N HN 0.160 nan 8.380 nan 0.000 0.433 103 F N 0.997 120.892 119.950 -0.091 0.000 2.186 103 F HA 0.030 4.559 4.527 0.002 0.000 0.299 103 F C 2.168 177.924 175.800 -0.073 0.000 1.090 103 F CA 0.702 58.642 58.000 -0.100 0.000 1.307 103 F CB -0.544 38.376 39.000 -0.133 0.000 1.019 103 F HN -0.067 nan 8.300 nan 0.000 0.489 104 R N 0.264 120.818 120.500 0.091 0.000 2.066 104 R HA -0.097 4.244 4.340 0.002 0.000 0.232 104 R C 2.251 178.547 176.300 -0.006 0.000 1.131 104 R CA 1.223 57.347 56.100 0.040 0.000 0.955 104 R CB -0.791 29.515 30.300 0.010 0.000 0.851 104 R HN 0.268 nan 8.270 nan 0.000 0.432 105 L N 0.497 121.674 121.223 -0.076 0.000 2.043 105 L HA -0.226 4.115 4.340 0.002 0.000 0.212 105 L C 2.403 179.246 176.870 -0.044 0.000 1.075 105 L CA 0.928 55.670 54.840 -0.163 0.000 0.752 105 L CB -0.491 41.353 42.059 -0.357 0.000 0.891 105 L HN 0.212 nan 8.230 nan 0.000 0.432 106 L N 0.153 121.373 121.223 -0.004 0.000 2.093 106 L HA -0.029 4.312 4.340 0.002 0.000 0.208 106 L C 2.349 179.217 176.870 -0.003 0.000 1.085 106 L CA 1.993 56.840 54.840 0.011 0.000 0.755 106 L CB -1.030 41.045 42.059 0.026 0.000 0.904 106 L HN 0.113 nan 8.230 nan 0.000 0.435 107 G N -0.576 108.234 108.800 0.017 0.000 2.440 107 G HA2 -0.313 3.649 3.960 0.002 0.000 0.218 107 G HA3 -0.313 3.649 3.960 0.002 0.000 0.218 107 G C 1.444 176.375 174.900 0.051 0.000 1.154 107 G CA 0.847 45.965 45.100 0.029 0.000 0.767 107 G HN 0.448 nan 8.290 nan 0.000 0.552 108 N N 0.302 119.039 118.700 0.061 0.000 2.188 108 N HA -0.082 4.659 4.740 0.002 0.000 0.184 108 N C 2.364 177.921 175.510 0.077 0.000 1.018 108 N CA 1.012 54.112 53.050 0.084 0.000 0.858 108 N CB -0.456 38.088 38.487 0.095 0.000 0.989 108 N HN 0.198 nan 8.380 nan 0.000 0.426 109 V N 1.508 121.466 119.914 0.073 0.000 2.295 109 V HA -0.184 3.937 4.120 0.002 0.000 0.246 109 V C 2.394 178.481 176.094 -0.012 0.000 1.049 109 V CA 1.034 63.365 62.300 0.051 0.000 1.024 109 V CB -0.590 31.268 31.823 0.057 0.000 0.648 109 V HN 0.197 nan 8.190 nan 0.000 0.447 110 L N 0.148 121.348 121.223 -0.038 0.000 2.043 110 L HA -0.160 4.181 4.340 0.002 0.000 0.212 110 L C 2.332 179.151 176.870 -0.086 0.000 1.075 110 L CA 1.940 56.727 54.840 -0.089 0.000 0.752 110 L CB -0.617 41.353 42.059 -0.148 0.000 0.891 110 L HN 0.151 nan 8.230 nan 0.000 0.432 111 V N -1.524 118.379 119.914 -0.017 0.000 2.427 111 V HA -0.296 3.826 4.120 0.002 0.000 0.248 111 V C 2.579 178.599 176.094 -0.123 0.000 1.051 111 V CA 1.652 63.947 62.300 -0.010 0.000 1.048 111 V CB -0.615 31.312 31.823 0.174 0.000 0.666 111 V HN 0.624 nan 8.190 nan 0.000 0.456 112 C N -0.801 118.473 119.300 -0.043 0.000 2.435 112 C HA -0.070 4.391 4.460 0.002 0.000 0.279 112 C C 2.709 177.654 174.990 -0.076 0.000 1.321 112 C CA 0.584 59.580 59.018 -0.037 0.000 1.752 112 C CB -0.766 26.985 27.740 0.018 0.000 1.959 112 C HN 0.434 nan 8.230 nan 0.000 0.500 113 V N 0.809 120.659 119.914 -0.106 0.000 2.379 113 V HA -0.155 3.966 4.120 0.002 0.000 0.245 113 V C 2.345 178.340 176.094 -0.166 0.000 1.044 113 V CA 1.609 63.845 62.300 -0.107 0.000 1.036 113 V CB -0.552 31.174 31.823 -0.162 0.000 0.664 113 V HN 0.530 nan 8.190 nan 0.000 0.453 114 L N 0.291 121.330 121.223 -0.306 0.000 2.042 114 L HA -0.214 4.127 4.340 0.002 0.000 0.210 114 L C 2.740 179.327 176.870 -0.473 0.000 1.076 114 L CA 1.784 56.396 54.840 -0.381 0.000 0.749 114 L CB -0.838 40.859 42.059 -0.603 0.000 0.893 114 L HN 0.369 nan 8.230 nan 0.000 0.432 115 A N -0.803 121.566 122.820 -0.751 0.000 1.902 115 A HA -0.301 4.020 4.320 0.002 0.000 0.217 115 A C 2.117 179.676 177.584 -0.041 0.000 1.181 115 A CA 1.946 53.748 52.037 -0.392 0.000 0.623 115 A CB -0.975 17.915 19.000 -0.184 0.000 0.818 115 A HN 0.564 nan 8.150 nan 0.000 0.443 116 H N -1.737 117.268 119.070 -0.109 0.000 2.319 116 H HA -0.188 4.369 4.556 0.002 0.000 0.299 116 H C 2.130 177.403 175.328 -0.091 0.000 1.092 116 H CA 2.025 58.036 56.048 -0.062 0.000 1.302 116 H CB -0.136 29.610 29.762 -0.026 0.000 1.373 116 H HN 0.675 nan 8.280 nan 0.000 0.497 117 H N -1.540 117.497 119.070 -0.054 0.000 2.395 117 H HA -0.084 4.473 4.556 0.002 0.000 0.299 117 H C 1.123 176.207 175.328 -0.406 0.000 1.070 117 H CA 1.291 57.162 56.048 -0.294 0.000 1.356 117 H CB 0.224 29.634 29.762 -0.586 0.000 1.401 117 H HN 0.400 nan 8.280 nan 0.000 0.524 118 F N -0.084 119.914 119.950 0.080 0.000 2.721 118 F HA 0.181 4.709 4.527 0.002 0.000 0.301 118 F C 1.933 177.783 175.800 0.083 0.000 1.096 118 F CA 0.481 58.528 58.000 0.078 0.000 1.308 118 F CB 0.181 39.248 39.000 0.110 0.000 1.086 118 F HN 0.202 nan 8.300 nan 0.000 0.587 119 G N 1.472 110.393 108.800 0.201 0.000 2.685 119 G HA2 -0.426 3.535 3.960 0.002 0.000 0.329 119 G HA3 -0.426 3.535 3.960 0.002 0.000 0.329 119 G C 1.580 176.594 174.900 0.190 0.000 1.271 119 G CA 0.858 46.043 45.100 0.142 0.000 1.003 119 G HN 0.236 nan 8.290 nan 0.000 0.549 120 K N 0.915 121.397 120.400 0.136 0.000 2.152 120 K HA -0.105 4.216 4.320 0.002 0.000 0.206 120 K C 2.289 178.970 176.600 0.135 0.000 1.048 120 K CA 1.591 57.947 56.287 0.115 0.000 0.933 120 K CB -0.246 32.302 32.500 0.079 0.000 0.721 120 K HN 0.700 nan 8.250 nan 0.000 0.447 121 E N 0.028 120.334 120.200 0.176 0.000 2.268 121 E HA -0.117 4.234 4.350 0.002 0.000 0.195 121 E C 0.074 176.772 176.600 0.163 0.000 0.995 121 E CA 0.165 56.654 56.400 0.149 0.000 0.836 121 E CB 0.006 29.806 29.700 0.166 0.000 0.763 121 E HN 0.095 nan 8.360 nan 0.000 0.491 122 F N 2.426 122.426 119.950 0.082 0.000 2.669 122 F HA 0.046 4.574 4.527 0.002 0.000 0.353 122 F C 0.379 176.213 175.800 0.057 0.000 1.192 122 F CA -0.250 57.787 58.000 0.062 0.000 1.317 122 F CB -0.512 38.552 39.000 0.107 0.000 1.652 122 F HN -0.221 nan 8.300 nan 0.000 0.608 123 T N 0.740 115.236 114.554 -0.096 0.000 2.802 123 T HA 0.152 4.503 4.350 0.002 0.000 0.305 123 T C -1.516 173.071 174.700 -0.188 0.000 1.053 123 T CA -1.376 60.670 62.100 -0.090 0.000 1.058 123 T CB 1.033 69.868 68.868 -0.054 0.000 0.988 123 T HN 0.117 nan 8.240 nan 0.000 0.539 124 P HA -0.049 nan 4.420 nan 0.000 0.215 124 P C -1.449 175.788 177.300 -0.103 0.000 1.157 124 P CA 1.404 64.454 63.100 -0.084 0.000 0.874 124 P CB -1.277 30.407 31.700 -0.028 0.000 0.790 125 P HA -0.091 nan 4.420 nan 0.000 0.217 125 P C 1.664 178.903 177.300 -0.103 0.000 1.150 125 P CA 1.001 64.058 63.100 -0.072 0.000 0.832 125 P CB -0.479 31.190 31.700 -0.052 0.000 0.787 126 V N 0.010 119.827 119.914 -0.162 0.000 2.427 126 V HA -0.254 3.867 4.120 0.002 0.000 0.248 126 V C 2.742 178.667 176.094 -0.281 0.000 1.051 126 V CA 1.834 64.024 62.300 -0.183 0.000 1.048 126 V CB -1.234 30.464 31.823 -0.208 0.000 0.666 126 V HN 0.190 nan 8.190 nan 0.000 0.456 127 Q N 0.144 119.612 119.800 -0.552 0.000 2.084 127 Q HA -0.231 4.110 4.340 0.002 0.000 0.202 127 Q C 2.262 178.244 176.000 -0.029 0.000 0.978 127 Q CA 2.068 57.623 55.803 -0.415 0.000 0.844 127 Q CB -0.289 28.275 28.738 -0.289 0.000 0.898 127 Q HN 0.619 nan 8.270 nan 0.000 0.426 128 A N 0.779 123.574 122.820 -0.041 0.000 1.908 128 A HA -0.151 4.170 4.320 0.002 0.000 0.218 128 A C 2.276 179.872 177.584 0.021 0.000 1.181 128 A CA 1.804 53.847 52.037 0.009 0.000 0.627 128 A CB -0.976 18.020 19.000 -0.007 0.000 0.818 128 A HN 0.580 nan 8.150 nan 0.000 0.445 129 A N -1.892 120.925 122.820 -0.006 0.000 1.930 129 A HA -0.037 4.285 4.320 0.002 0.000 0.217 129 A C 2.058 179.598 177.584 -0.073 0.000 1.175 129 A CA 1.411 53.414 52.037 -0.056 0.000 0.627 129 A CB -0.706 18.232 19.000 -0.104 0.000 0.815 129 A HN 0.581 nan 8.150 nan 0.000 0.443 130 Y N 0.213 120.539 120.300 0.043 0.000 2.293 130 Y HA -0.173 4.378 4.550 0.002 0.000 0.291 130 Y C 2.803 178.781 175.900 0.129 0.000 1.137 130 Y CA 1.645 59.824 58.100 0.130 0.000 1.202 130 Y CB 0.027 38.643 38.460 0.261 0.000 0.990 130 Y HN 0.329 nan 8.280 nan 0.000 0.537 131 Q N 0.452 120.391 119.800 0.231 0.000 2.079 131 Q HA -0.178 4.163 4.340 0.002 0.000 0.200 131 Q C 2.001 178.066 176.000 0.107 0.000 0.974 131 Q CA 1.303 57.207 55.803 0.167 0.000 0.840 131 Q CB -0.254 28.561 28.738 0.130 0.000 0.898 131 Q HN 0.520 nan 8.270 nan 0.000 0.430 132 K N 0.167 120.604 120.400 0.062 0.000 2.026 132 K HA -0.093 4.229 4.320 0.002 0.000 0.208 132 K C 2.261 178.870 176.600 0.016 0.000 1.048 132 K CA 1.287 57.592 56.287 0.030 0.000 0.929 132 K CB -0.213 32.289 32.500 0.003 0.000 0.713 132 K HN -0.017 nan 8.250 nan 0.000 0.439 133 V N 1.250 121.155 119.914 -0.015 0.000 2.287 133 V HA -0.237 3.885 4.120 0.002 0.000 0.248 133 V C 2.326 178.455 176.094 0.059 0.000 1.053 133 V CA 1.583 63.858 62.300 -0.042 0.000 1.027 133 V CB -0.336 31.396 31.823 -0.152 0.000 0.646 133 V HN 0.110 nan 8.190 nan 0.000 0.447 134 V N -0.069 119.946 119.914 0.170 0.000 2.358 134 V HA -0.230 3.891 4.120 0.002 0.000 0.246 134 V C 2.641 178.810 176.094 0.124 0.000 1.047 134 V CA 1.993 64.426 62.300 0.222 0.000 1.035 134 V CB -0.878 31.083 31.823 0.230 0.000 0.658 134 V HN 0.569 nan 8.190 nan 0.000 0.452 135 A N 0.223 123.098 122.820 0.090 0.000 1.898 135 A HA -0.066 4.255 4.320 0.002 0.000 0.216 135 A C 2.409 180.014 177.584 0.035 0.000 1.181 135 A CA 1.832 53.905 52.037 0.061 0.000 0.620 135 A CB -1.191 17.842 19.000 0.055 0.000 0.819 135 A HN 0.524 nan 8.150 nan 0.000 0.442 136 G N -0.504 108.310 108.800 0.023 0.000 2.440 136 G HA2 -0.136 3.825 3.960 0.002 0.000 0.218 136 G HA3 -0.136 3.825 3.960 0.002 0.000 0.218 136 G C 1.512 176.400 174.900 -0.020 0.000 1.154 136 G CA 1.294 46.393 45.100 -0.001 0.000 0.767 136 G HN 0.315 nan 8.290 nan 0.000 0.552 137 V N 1.494 121.389 119.914 -0.031 0.000 2.358 137 V HA -0.110 4.012 4.120 0.002 0.000 0.246 137 V C 3.331 179.314 176.094 -0.184 0.000 1.047 137 V CA 1.968 64.198 62.300 -0.116 0.000 1.035 137 V CB -0.831 30.924 31.823 -0.115 0.000 0.658 137 V HN 0.481 nan 8.190 nan 0.000 0.452 138 A N 0.197 122.972 122.820 -0.075 0.000 1.908 138 A HA -0.300 4.021 4.320 0.002 0.000 0.218 138 A C 2.051 179.622 177.584 -0.022 0.000 1.181 138 A CA 2.438 54.450 52.037 -0.042 0.000 0.627 138 A CB -0.890 18.165 19.000 0.093 0.000 0.818 138 A HN 0.696 nan 8.150 nan 0.000 0.445 139 N N -0.253 118.448 118.700 0.001 0.000 2.188 139 N HA -0.039 4.702 4.740 0.002 0.000 0.184 139 N C 1.944 177.477 175.510 0.038 0.000 1.018 139 N CA 0.847 53.916 53.050 0.031 0.000 0.858 139 N CB -0.213 38.293 38.487 0.032 0.000 0.989 139 N HN 0.509 nan 8.380 nan 0.000 0.426 140 A N 1.109 123.923 122.820 -0.010 0.000 1.933 140 A HA -0.071 4.251 4.320 0.002 0.000 0.218 140 A C 2.078 179.668 177.584 0.011 0.000 1.175 140 A CA 0.969 53.017 52.037 0.018 0.000 0.628 140 A CB -0.566 18.480 19.000 0.075 0.000 0.814 140 A HN 0.195 nan 8.150 nan 0.000 0.444 141 L N -1.136 119.969 121.223 -0.197 0.000 2.217 141 L HA -0.084 4.257 4.340 0.002 0.000 0.211 141 L C 2.717 179.619 176.870 0.054 0.000 1.107 141 L CA 0.804 55.434 54.840 -0.349 0.000 0.783 141 L CB -0.221 41.132 42.059 -1.177 0.000 0.919 141 L HN 0.436 nan 8.230 nan 0.000 0.442 142 A N -1.899 120.997 122.820 0.125 0.000 2.218 142 A HA -0.140 4.181 4.320 0.002 0.000 0.209 142 A C 2.069 179.810 177.584 0.261 0.000 1.168 142 A CA 0.197 52.313 52.037 0.131 0.000 0.804 142 A CB -0.729 18.265 19.000 -0.011 0.000 0.834 142 A HN 0.441 nan 8.150 nan 0.000 0.482 143 H N 0.631 119.791 119.070 0.150 0.000 2.387 143 H HA -0.049 4.508 4.556 0.002 0.000 0.299 143 H C 0.653 176.077 175.328 0.159 0.000 1.099 143 H CA 1.518 57.642 56.048 0.126 0.000 1.315 143 H CB 0.210 30.021 29.762 0.082 0.000 1.380 143 H HN 0.228 nan 8.280 nan 0.000 0.513 144 K N 0.671 121.132 120.400 0.102 0.000 2.417 144 K HA 0.003 4.325 4.320 0.002 0.000 0.196 144 K C -0.464 176.118 176.600 -0.029 0.000 1.023 144 K CA -0.218 56.060 56.287 -0.015 0.000 1.122 144 K CB -0.218 32.299 32.500 0.029 0.000 0.850 144 K HN 0.227 nan 8.250 nan 0.000 0.521 145 Y N 2.095 122.337 120.300 -0.097 0.000 2.526 145 Y HA -0.018 4.533 4.550 0.002 0.000 0.330 145 Y C 1.097 176.923 175.900 -0.123 0.000 1.156 145 Y CA 0.022 58.031 58.100 -0.151 0.000 1.419 145 Y CB 0.225 38.657 38.460 -0.047 0.000 1.250 145 Y HN 0.258 nan 8.280 nan 0.000 0.540 146 H N 0.000 119.125 119.070 0.092 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.082 56.048 0.056 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496