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 2cj4_1_A DATA FIRST_RESID 4 DATA SEQUENCE NNLVETTcKN TPNYQLcLKT LLSDKRSATG DITTLALIMV DAIKAKANQA DATA SEQUENCE AVTISKLRHS NPPAAWKGPL KNcAFSYKVI LTASLPEAIE ALTKGDPKFA DATA SEQUENCE EDGMVGSSGD AQEcEEYFKG SKSPFSALNI AVHELSDVGR AIVRNLL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.519 175.510 0.014 0.000 1.280 4 N CA 0.000 53.051 53.050 0.002 0.000 0.885 4 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 5 N N 1.160 119.870 118.700 0.017 0.000 2.069 5 N HA -0.056 4.684 4.740 0.001 0.000 0.191 5 N C 1.570 177.096 175.510 0.026 0.000 1.031 5 N CA 1.403 54.468 53.050 0.024 0.000 0.852 5 N CB -0.118 38.380 38.487 0.018 0.000 1.018 5 N HN 0.204 nan 8.380 nan 0.000 0.423 6 L N 0.035 121.269 121.223 0.017 0.000 2.046 6 L HA -0.055 4.285 4.340 0.001 0.000 0.208 6 L C 2.037 178.919 176.870 0.020 0.000 1.077 6 L CA 1.312 56.162 54.840 0.017 0.000 0.747 6 L CB -0.625 41.440 42.059 0.009 0.000 0.896 6 L HN 0.099 nan 8.230 nan 0.000 0.432 7 V N -0.336 119.585 119.914 0.012 0.000 2.295 7 V HA -0.290 3.830 4.120 0.001 0.000 0.246 7 V C 2.503 178.610 176.094 0.021 0.000 1.049 7 V CA 2.089 64.390 62.300 0.002 0.000 1.024 7 V CB -0.574 31.238 31.823 -0.019 0.000 0.648 7 V HN 0.505 nan 8.190 nan 0.000 0.447 8 E N -0.356 119.873 120.200 0.050 0.000 2.072 8 E HA -0.178 4.173 4.350 0.001 0.000 0.191 8 E C 2.308 179.020 176.600 0.187 0.000 0.985 8 E CA 1.750 58.236 56.400 0.144 0.000 0.801 8 E CB -0.261 29.531 29.700 0.153 0.000 0.750 8 E HN 0.556 nan 8.360 nan 0.000 0.452 9 T N 0.334 114.947 114.554 0.099 0.000 2.746 9 T HA -0.133 4.217 4.350 0.001 0.000 0.267 9 T C 1.987 176.730 174.700 0.071 0.000 1.039 9 T CA 1.674 63.816 62.100 0.071 0.000 1.142 9 T CB -0.356 68.535 68.868 0.039 0.000 0.866 9 T HN 0.184 nan 8.240 nan 0.000 0.444 10 T N 1.153 115.743 114.554 0.059 0.000 2.708 10 T HA -0.111 4.239 4.350 0.001 0.000 0.266 10 T C 2.303 177.045 174.700 0.070 0.000 1.037 10 T CA 1.226 63.353 62.100 0.045 0.000 1.146 10 T CB -0.681 68.202 68.868 0.025 0.000 0.865 10 T HN 0.435 nan 8.240 nan 0.000 0.435 11 c N 1.210 119.869 118.600 0.098 0.000 2.435 11 c HA 0.051 4.621 4.570 0.001 0.000 0.279 11 c C 2.686 176.959 174.090 0.306 0.000 1.321 11 c CA 0.217 56.627 56.329 0.134 0.000 1.752 11 c CB -0.809 41.691 42.510 -0.016 0.000 1.959 11 c HN 0.577 nan 8.230 nan 0.000 0.500 12 K N 1.190 121.784 120.400 0.324 0.000 2.147 12 K HA -0.089 4.231 4.320 0.001 0.000 0.205 12 K C 0.781 177.418 176.600 0.061 0.000 1.049 12 K CA 1.105 57.472 56.287 0.134 0.000 0.936 12 K CB -0.118 32.380 32.500 -0.004 0.000 0.722 12 K HN 0.482 nan 8.250 nan 0.000 0.446 13 N N 1.621 120.359 118.700 0.063 0.000 2.597 13 N HA -0.002 4.739 4.740 0.001 0.000 0.269 13 N C -0.673 174.858 175.510 0.034 0.000 1.204 13 N CA 0.384 53.453 53.050 0.032 0.000 0.947 13 N CB 0.913 39.412 38.487 0.021 0.000 1.258 13 N HN 0.333 nan 8.380 nan 0.000 0.508 14 T N -3.689 110.895 114.554 0.050 0.000 2.865 14 T HA 0.442 4.793 4.350 0.001 0.000 0.294 14 T C -2.404 172.319 174.700 0.039 0.000 1.119 14 T CA -1.438 60.685 62.100 0.037 0.000 1.007 14 T CB 2.354 71.245 68.868 0.039 0.000 1.225 14 T HN -0.264 nan 8.240 nan 0.000 0.515 15 P HA 0.228 nan 4.420 nan 0.000 0.242 15 P C -0.183 177.139 177.300 0.037 0.000 1.197 15 P CA 0.420 63.532 63.100 0.020 0.000 0.765 15 P CB 0.020 31.720 31.700 -0.000 0.000 0.936 16 N N -0.851 117.882 118.700 0.055 0.000 2.793 16 N HA -0.003 4.738 4.740 0.001 0.000 0.251 16 N C -0.071 175.499 175.510 0.101 0.000 1.308 16 N CA -0.481 52.609 53.050 0.068 0.000 0.781 16 N CB 0.110 38.618 38.487 0.034 0.000 1.439 16 N HN -0.241 nan 8.380 nan 0.000 0.562 17 Y N 2.866 123.164 120.300 -0.004 0.000 2.097 17 Y HA -0.132 4.419 4.550 0.001 0.000 0.282 17 Y C 1.802 177.701 175.900 -0.002 0.000 1.152 17 Y CA 2.024 60.122 58.100 -0.004 0.000 1.136 17 Y CB 0.326 38.785 38.460 -0.003 0.000 0.975 17 Y HN 0.499 nan 8.280 nan 0.000 0.498 18 Q N -0.422 119.370 119.800 -0.012 0.000 2.172 18 Q HA -0.120 4.220 4.340 0.001 0.000 0.200 18 Q C 2.337 178.278 176.000 -0.100 0.000 0.964 18 Q CA 1.252 56.984 55.803 -0.119 0.000 0.855 18 Q CB -0.696 28.039 28.738 -0.005 0.000 0.918 18 Q HN 0.529 nan 8.270 nan 0.000 0.444 19 L N 0.349 121.546 121.223 -0.044 0.000 2.027 19 L HA -0.128 4.212 4.340 0.001 0.000 0.206 19 L C 2.454 179.289 176.870 -0.058 0.000 1.074 19 L CA 1.704 56.521 54.840 -0.037 0.000 0.745 19 L CB -1.055 40.998 42.059 -0.010 0.000 0.898 19 L HN 0.287 nan 8.230 nan 0.000 0.433 20 c N -0.623 117.937 118.600 -0.067 0.000 2.413 20 c HA -0.172 4.398 4.570 0.001 0.000 0.276 20 c C 2.775 176.793 174.090 -0.120 0.000 1.236 20 c CA 1.090 57.375 56.329 -0.074 0.000 1.735 20 c CB -1.101 41.379 42.510 -0.050 0.000 2.031 20 c HN 0.611 nan 8.230 nan 0.000 0.474 21 L N 0.672 121.765 121.223 -0.218 0.000 1.990 21 L HA -0.211 4.130 4.340 0.001 0.000 0.213 21 L C 2.805 179.593 176.870 -0.137 0.000 1.072 21 L CA 2.361 57.060 54.840 -0.236 0.000 0.755 21 L CB -0.827 41.002 42.059 -0.384 0.000 0.889 21 L HN 0.439 nan 8.230 nan 0.000 0.432 22 K N -0.682 119.650 120.400 -0.114 0.000 2.057 22 K HA -0.165 4.156 4.320 0.001 0.000 0.207 22 K C 1.988 178.556 176.600 -0.054 0.000 1.049 22 K CA 1.860 58.104 56.287 -0.072 0.000 0.931 22 K CB -0.001 32.466 32.500 -0.055 0.000 0.714 22 K HN 0.249 nan 8.250 nan 0.000 0.440 23 T N 1.757 116.280 114.554 -0.052 0.000 2.737 23 T HA -0.093 4.257 4.350 0.001 0.000 0.265 23 T C 1.803 176.482 174.700 -0.035 0.000 1.038 23 T CA 1.286 63.364 62.100 -0.036 0.000 1.144 23 T CB -0.110 68.740 68.868 -0.031 0.000 0.866 23 T HN 0.147 nan 8.240 nan 0.000 0.434 24 L N 0.395 121.591 121.223 -0.044 0.000 2.056 24 L HA 0.041 4.381 4.340 0.001 0.000 0.207 24 L C 2.381 179.230 176.870 -0.035 0.000 1.078 24 L CA 1.052 55.869 54.840 -0.037 0.000 0.749 24 L CB -0.538 41.496 42.059 -0.041 0.000 0.901 24 L HN 0.239 nan 8.230 nan 0.000 0.433 25 L N -1.104 120.092 121.223 -0.044 0.000 2.376 25 L HA -0.082 4.259 4.340 0.001 0.000 0.219 25 L C 2.402 179.255 176.870 -0.028 0.000 1.133 25 L CA 0.360 55.178 54.840 -0.037 0.000 0.816 25 L CB -0.350 41.681 42.059 -0.045 0.000 0.933 25 L HN 0.150 nan 8.230 nan 0.000 0.449 26 S N -1.325 114.358 115.700 -0.028 0.000 2.515 26 S HA -0.076 4.394 4.470 0.001 0.000 0.231 26 S C 0.665 175.255 174.600 -0.017 0.000 0.987 26 S CA 0.576 58.764 58.200 -0.021 0.000 0.936 26 S CB -0.231 62.956 63.200 -0.021 0.000 0.766 26 S HN 0.342 nan 8.310 nan 0.000 0.528 27 D N 0.789 121.179 120.400 -0.017 0.000 2.344 27 D HA 0.227 4.868 4.640 0.001 0.000 0.239 27 D C 0.373 176.665 176.300 -0.013 0.000 1.064 27 D CA -0.311 53.681 54.000 -0.014 0.000 0.829 27 D CB 1.066 41.858 40.800 -0.013 0.000 1.129 27 D HN -0.023 nan 8.370 nan 0.000 0.506 28 K N 2.195 122.589 120.400 -0.010 0.000 2.211 28 K HA -0.124 4.196 4.320 0.001 0.000 0.204 28 K C 1.643 178.238 176.600 -0.008 0.000 1.047 28 K CA 0.871 57.152 56.287 -0.009 0.000 0.935 28 K CB 0.285 32.780 32.500 -0.007 0.000 0.728 28 K HN 0.311 nan 8.250 nan 0.000 0.452 29 R N 0.731 121.227 120.500 -0.008 0.000 2.237 29 R HA -0.074 4.267 4.340 0.001 0.000 0.219 29 R C 2.431 178.727 176.300 -0.007 0.000 1.080 29 R CA 1.355 57.451 56.100 -0.006 0.000 0.995 29 R CB -0.218 30.078 30.300 -0.005 0.000 0.875 29 R HN 0.277 nan 8.270 nan 0.000 0.462 30 S N 0.393 116.088 115.700 -0.009 0.000 2.406 30 S HA -0.030 4.441 4.470 0.001 0.000 0.228 30 S C 2.222 176.817 174.600 -0.009 0.000 1.020 30 S CA 0.687 58.881 58.200 -0.010 0.000 0.965 30 S CB 0.008 63.199 63.200 -0.016 0.000 0.798 30 S HN 0.325 nan 8.310 nan 0.000 0.488 31 A N 2.064 124.879 122.820 -0.008 0.000 1.940 31 A HA -0.024 4.297 4.320 0.001 0.000 0.219 31 A C 2.210 179.792 177.584 -0.004 0.000 1.176 31 A CA 1.869 53.902 52.037 -0.006 0.000 0.631 31 A CB -1.116 17.880 19.000 -0.006 0.000 0.814 31 A HN 0.808 nan 8.150 nan 0.000 0.446 32 T N -3.164 111.388 114.554 -0.004 0.000 3.296 32 T HA 0.500 4.850 4.350 0.001 0.000 0.285 32 T C 0.649 175.347 174.700 -0.002 0.000 1.014 32 T CA 0.211 62.310 62.100 -0.002 0.000 0.920 32 T CB 0.068 68.935 68.868 -0.002 0.000 1.143 32 T HN 0.474 nan 8.240 nan 0.000 0.522 33 G N 1.610 110.409 108.800 -0.003 0.000 2.634 33 G HA2 0.496 4.457 3.960 0.001 0.000 0.255 33 G HA3 0.496 4.457 3.960 0.001 0.000 0.255 33 G C -0.413 174.487 174.900 -0.001 0.000 1.205 33 G CA -0.414 44.684 45.100 -0.003 0.000 0.884 33 G HN 0.549 nan 8.290 nan 0.000 0.549 34 D N -1.522 118.878 120.400 -0.001 0.000 2.650 34 D HA 0.268 4.909 4.640 0.001 0.000 0.255 34 D C 1.491 177.791 176.300 -0.000 0.000 1.135 34 D CA -0.946 53.054 54.000 0.000 0.000 1.099 34 D CB 0.625 41.425 40.800 0.000 0.000 1.273 34 D HN 0.202 nan 8.370 nan 0.000 0.628 35 I N -0.459 120.111 120.570 0.000 0.000 2.286 35 I HA -0.233 3.938 4.170 0.001 0.000 0.248 35 I C 1.913 178.030 176.117 -0.000 0.000 1.115 35 I CA 1.312 62.612 61.300 0.000 0.000 1.392 35 I CB -0.400 37.600 38.000 0.000 0.000 1.065 35 I HN 0.409 nan 8.210 nan 0.000 0.418 36 T N 0.132 114.686 114.554 0.000 0.000 2.746 36 T HA -0.171 4.180 4.350 0.001 0.000 0.267 36 T C 1.909 176.609 174.700 0.001 0.000 1.039 36 T CA 2.028 64.129 62.100 0.001 0.000 1.142 36 T CB -0.379 68.490 68.868 0.002 0.000 0.866 36 T HN 0.367 nan 8.240 nan 0.000 0.444 37 T N 2.621 117.175 114.554 0.000 0.000 2.720 37 T HA -0.006 4.345 4.350 0.001 0.000 0.268 37 T C 1.967 176.666 174.700 -0.003 0.000 1.037 37 T CA 0.949 63.049 62.100 -0.001 0.000 1.144 37 T CB -0.482 68.385 68.868 -0.002 0.000 0.864 37 T HN 0.288 nan 8.240 nan 0.000 0.444 38 L N 0.725 121.946 121.223 -0.003 0.000 2.046 38 L HA -0.080 4.260 4.340 0.001 0.000 0.208 38 L C 3.097 179.964 176.870 -0.005 0.000 1.077 38 L CA 1.260 56.096 54.840 -0.006 0.000 0.747 38 L CB -0.796 41.260 42.059 -0.005 0.000 0.896 38 L HN 0.246 nan 8.230 nan 0.000 0.432 39 A N 0.252 123.070 122.820 -0.003 0.000 1.933 39 A HA -0.145 4.176 4.320 0.001 0.000 0.218 39 A C 2.267 179.851 177.584 -0.000 0.000 1.175 39 A CA 1.381 53.417 52.037 -0.002 0.000 0.628 39 A CB -0.617 18.383 19.000 0.000 0.000 0.814 39 A HN 0.357 nan 8.150 nan 0.000 0.444 40 L N -0.677 120.546 121.223 0.001 0.000 2.093 40 L HA -0.124 4.217 4.340 0.001 0.000 0.208 40 L C 2.400 179.270 176.870 -0.001 0.000 1.085 40 L CA 0.948 55.789 54.840 0.002 0.000 0.755 40 L CB -0.442 41.618 42.059 0.003 0.000 0.904 40 L HN 0.364 nan 8.230 nan 0.000 0.435 41 I N -0.956 119.612 120.570 -0.003 0.000 2.226 41 I HA -0.336 3.835 4.170 0.001 0.000 0.245 41 I C 2.578 178.691 176.117 -0.006 0.000 1.100 41 I CA 1.190 62.486 61.300 -0.006 0.000 1.374 41 I CB -0.167 37.827 38.000 -0.009 0.000 1.057 41 I HN 0.304 nan 8.210 nan 0.000 0.413 42 M N 0.552 120.149 119.600 -0.006 0.000 2.086 42 M HA -0.137 4.343 4.480 0.001 0.000 0.261 42 M C 2.184 178.484 176.300 -0.001 0.000 1.067 42 M CA 1.819 57.115 55.300 -0.006 0.000 1.116 42 M CB -0.434 32.161 32.600 -0.008 0.000 1.348 42 M HN -0.001 nan 8.290 nan 0.000 0.407 43 V N 0.520 120.435 119.914 0.001 0.000 2.287 43 V HA -0.309 3.811 4.120 0.001 0.000 0.248 43 V C 1.985 178.083 176.094 0.006 0.000 1.053 43 V CA 2.163 64.467 62.300 0.005 0.000 1.027 43 V CB -1.067 30.760 31.823 0.007 0.000 0.646 43 V HN 0.398 nan 8.190 nan 0.000 0.447 44 D N 0.264 120.666 120.400 0.003 0.000 2.149 44 D HA -0.129 4.511 4.640 0.001 0.000 0.198 44 D C 2.218 178.519 176.300 0.003 0.000 0.990 44 D CA 1.635 55.636 54.000 0.002 0.000 0.839 44 D CB -0.348 40.452 40.800 -0.001 0.000 0.948 44 D HN 0.449 nan 8.370 nan 0.000 0.460 45 A N 0.540 123.361 122.820 0.001 0.000 1.902 45 A HA -0.140 4.180 4.320 0.001 0.000 0.217 45 A C 2.369 179.959 177.584 0.011 0.000 1.181 45 A CA 0.940 52.978 52.037 0.002 0.000 0.623 45 A CB -0.682 18.316 19.000 -0.002 0.000 0.818 45 A HN 0.211 nan 8.150 nan 0.000 0.443 46 I N -0.650 119.930 120.570 0.017 0.000 2.179 46 I HA -0.266 3.904 4.170 0.001 0.000 0.242 46 I C 2.503 178.646 176.117 0.042 0.000 1.088 46 I CA 1.886 63.206 61.300 0.034 0.000 1.357 46 I CB -0.270 37.748 38.000 0.030 0.000 1.051 46 I HN 0.344 nan 8.210 nan 0.000 0.409 47 K N 1.381 121.798 120.400 0.029 0.000 2.032 47 K HA -0.224 4.097 4.320 0.001 0.000 0.209 47 K C 2.193 178.803 176.600 0.016 0.000 1.048 47 K CA 1.715 58.018 56.287 0.026 0.000 0.927 47 K CB -0.218 32.291 32.500 0.014 0.000 0.712 47 K HN 0.300 nan 8.250 nan 0.000 0.441 48 A N 1.415 124.238 122.820 0.006 0.000 1.865 48 A HA -0.209 4.111 4.320 0.001 0.000 0.217 48 A C 1.961 179.536 177.584 -0.015 0.000 1.191 48 A CA 1.845 53.878 52.037 -0.007 0.000 0.623 48 A CB -0.488 18.508 19.000 -0.008 0.000 0.826 48 A HN 0.211 nan 8.150 nan 0.000 0.444 49 K N -0.289 120.111 120.400 -0.001 0.000 2.057 49 K HA -0.029 4.292 4.320 0.001 0.000 0.207 49 K C 2.286 178.865 176.600 -0.035 0.000 1.049 49 K CA 1.319 57.601 56.287 -0.008 0.000 0.931 49 K CB -0.799 31.717 32.500 0.027 0.000 0.714 49 K HN 0.466 nan 8.250 nan 0.000 0.440 50 A N 1.597 124.436 122.820 0.032 0.000 1.902 50 A HA -0.188 4.132 4.320 0.001 0.000 0.217 50 A C 1.977 179.515 177.584 -0.077 0.000 1.181 50 A CA 1.862 53.943 52.037 0.073 0.000 0.623 50 A CB -0.750 18.396 19.000 0.245 0.000 0.818 50 A HN 0.431 nan 8.150 nan 0.000 0.443 51 N N -0.884 117.788 118.700 -0.047 0.000 2.166 51 N HA -0.196 4.545 4.740 0.001 0.000 0.186 51 N C 2.019 177.449 175.510 -0.134 0.000 1.019 51 N CA 1.353 54.360 53.050 -0.071 0.000 0.856 51 N CB -0.165 38.298 38.487 -0.041 0.000 0.993 51 N HN 0.696 nan 8.380 nan 0.000 0.426 52 Q N 0.546 120.263 119.800 -0.138 0.000 2.050 52 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 52 Q C 2.065 177.895 176.000 -0.283 0.000 0.980 52 Q CA 1.570 57.276 55.803 -0.163 0.000 0.840 52 Q CB -0.089 28.576 28.738 -0.121 0.000 0.898 52 Q HN 0.421 nan 8.270 nan 0.000 0.424 53 A N 0.767 123.337 122.820 -0.417 0.000 1.883 53 A HA -0.192 4.129 4.320 0.001 0.000 0.217 53 A C 2.299 179.453 177.584 -0.715 0.000 1.186 53 A CA 1.907 53.493 52.037 -0.750 0.000 0.624 53 A CB -1.175 17.050 19.000 -1.292 0.000 0.822 53 A HN 0.565 nan 8.150 nan 0.000 0.444 54 A N -0.727 121.792 122.820 -0.502 0.000 1.908 54 A HA -0.036 4.285 4.320 0.001 0.000 0.218 54 A C 2.242 179.710 177.584 -0.194 0.000 1.181 54 A CA 1.958 53.842 52.037 -0.255 0.000 0.627 54 A CB -0.941 17.999 19.000 -0.100 0.000 0.818 54 A HN 0.440 nan 8.150 nan 0.000 0.445 55 V N -0.445 119.356 119.914 -0.187 0.000 2.427 55 V HA -0.192 3.928 4.120 0.001 0.000 0.248 55 V C 2.711 178.714 176.094 -0.152 0.000 1.051 55 V CA 2.344 64.565 62.300 -0.131 0.000 1.048 55 V CB -1.208 30.552 31.823 -0.105 0.000 0.666 55 V HN 0.606 nan 8.190 nan 0.000 0.456 56 T N 0.451 114.855 114.554 -0.250 0.000 2.746 56 T HA -0.145 4.205 4.350 0.001 0.000 0.267 56 T C 1.832 176.373 174.700 -0.265 0.000 1.039 56 T CA 1.782 63.721 62.100 -0.269 0.000 1.142 56 T CB -0.290 68.341 68.868 -0.395 0.000 0.866 56 T HN 0.341 nan 8.240 nan 0.000 0.444 57 I N 0.925 121.264 120.570 -0.386 0.000 2.163 57 I HA -0.200 3.970 4.170 0.001 0.000 0.243 57 I C 2.795 178.916 176.117 0.006 0.000 1.085 57 I CA 1.147 62.331 61.300 -0.193 0.000 1.347 57 I CB -0.416 37.489 38.000 -0.160 0.000 1.044 57 I HN 0.234 nan 8.210 nan 0.000 0.408 58 S N 0.666 116.377 115.700 0.018 0.000 2.356 58 S HA -0.269 4.202 4.470 0.001 0.000 0.223 58 S C 2.187 176.926 174.600 0.232 0.000 1.032 58 S CA 1.801 60.096 58.200 0.157 0.000 1.005 58 S CB -0.241 63.011 63.200 0.086 0.000 0.867 58 S HN 0.346 nan 8.310 nan 0.000 0.449 59 K N 0.483 120.939 120.400 0.093 0.000 2.009 59 K HA -0.106 4.215 4.320 0.001 0.000 0.210 59 K C 2.199 178.888 176.600 0.149 0.000 1.049 59 K CA 1.755 58.100 56.287 0.098 0.000 0.929 59 K CB -0.443 32.077 32.500 0.033 0.000 0.714 59 K HN 0.436 nan 8.250 nan 0.000 0.440 60 L N 0.568 121.873 121.223 0.137 0.000 2.042 60 L HA -0.189 4.151 4.340 0.001 0.000 0.210 60 L C 2.708 179.694 176.870 0.194 0.000 1.076 60 L CA 1.486 56.446 54.840 0.201 0.000 0.749 60 L CB -0.387 41.832 42.059 0.267 0.000 0.893 60 L HN 0.210 nan 8.230 nan 0.000 0.432 61 R N -1.014 119.578 120.500 0.153 0.000 2.152 61 R HA -0.131 4.209 4.340 0.001 0.000 0.232 61 R C 1.450 177.689 176.300 -0.102 0.000 1.117 61 R CA 1.038 57.160 56.100 0.035 0.000 0.981 61 R CB -0.257 30.026 30.300 -0.027 0.000 0.870 61 R HN 0.465 nan 8.270 nan 0.000 0.451 62 H N -1.507 117.605 119.070 0.070 0.000 2.517 62 H HA 0.236 4.792 4.556 0.000 0.000 0.282 62 H C 0.017 175.373 175.328 0.047 0.000 1.023 62 H CA 0.067 56.145 56.048 0.050 0.000 1.169 62 H CB 0.876 30.659 29.762 0.035 0.000 1.454 62 H HN -0.076 nan 8.280 nan 0.000 0.556 63 S N 0.971 116.750 115.700 0.132 0.000 2.592 63 S HA 0.059 4.529 4.470 0.001 0.000 0.243 63 S C 0.005 174.646 174.600 0.068 0.000 1.160 63 S CA -0.579 57.681 58.200 0.099 0.000 1.145 63 S CB -0.292 62.970 63.200 0.105 0.000 0.909 63 S HN 0.487 nan 8.310 nan 0.000 0.487 64 N N 3.095 121.824 118.700 0.049 0.000 2.688 64 N HA -0.103 4.637 4.740 0.001 0.000 0.258 64 N C -2.422 173.091 175.510 0.006 0.000 1.016 64 N CA 0.373 53.434 53.050 0.019 0.000 0.747 64 N CB -0.549 37.943 38.487 0.007 0.000 0.895 64 N HN 0.310 nan 8.380 nan 0.000 0.543 65 P HA 0.346 nan 4.420 nan 0.000 0.274 65 P C -2.452 174.788 177.300 -0.099 0.000 1.246 65 P CA -0.984 62.131 63.100 0.024 0.000 0.795 65 P CB -0.090 31.734 31.700 0.207 0.000 1.006 66 P HA 0.003 nan 4.420 nan 0.000 0.264 66 P C 0.829 178.033 177.300 -0.161 0.000 1.183 66 P CA 0.231 63.103 63.100 -0.380 0.000 0.763 66 P CB 0.103 31.281 31.700 -0.871 0.000 0.807 67 A N 3.989 126.750 122.820 -0.098 0.000 1.917 67 A HA -0.209 4.111 4.320 0.001 0.000 0.219 67 A C 2.063 179.658 177.584 0.019 0.000 1.182 67 A CA 2.138 54.159 52.037 -0.027 0.000 0.633 67 A CB -1.517 17.464 19.000 -0.031 0.000 0.819 67 A HN 0.573 nan 8.150 nan 0.000 0.448 68 A N -2.370 120.454 122.820 0.007 0.000 2.172 68 A HA -0.022 4.298 4.320 0.001 0.000 0.216 68 A C 1.494 179.246 177.584 0.280 0.000 1.154 68 A CA 0.926 53.018 52.037 0.092 0.000 0.701 68 A CB -0.647 18.401 19.000 0.080 0.000 0.789 68 A HN 0.727 nan 8.150 nan 0.000 0.465 69 W N 0.201 121.526 121.300 0.042 0.000 3.256 69 W HA 0.214 4.875 4.660 0.000 0.000 0.269 69 W C 1.789 178.328 176.519 0.033 0.000 1.310 69 W CA -0.365 57.029 57.345 0.081 0.000 1.673 69 W CB -0.317 29.271 29.460 0.214 0.000 1.115 69 W HN 0.420 nan 8.180 nan 0.000 0.686 70 K N 0.443 120.962 120.400 0.198 0.000 1.991 70 K HA -0.138 4.183 4.320 0.001 0.000 0.212 70 K C 2.311 178.930 176.600 0.031 0.000 1.049 70 K CA 2.147 58.494 56.287 0.099 0.000 0.932 70 K CB -0.654 31.872 32.500 0.043 0.000 0.717 70 K HN 0.110 nan 8.250 nan 0.000 0.441 71 G N 0.919 109.699 108.800 -0.033 0.000 2.433 71 G HA2 -0.155 3.806 3.960 0.001 0.000 0.216 71 G HA3 -0.155 3.806 3.960 0.001 0.000 0.216 71 G C -1.051 173.702 174.900 -0.244 0.000 1.186 71 G CA 0.595 45.613 45.100 -0.137 0.000 0.779 71 G HN 0.327 nan 8.290 nan 0.000 0.543 72 P HA -0.093 nan 4.420 nan 0.000 0.215 72 P C 2.009 179.263 177.300 -0.078 0.000 1.157 72 P CA 0.897 63.731 63.100 -0.442 0.000 0.874 72 P CB -0.118 31.120 31.700 -0.769 0.000 0.790 73 L N -0.946 120.335 121.223 0.096 0.000 2.109 73 L HA -0.117 4.224 4.340 0.001 0.000 0.207 73 L C 2.567 179.542 176.870 0.175 0.000 1.086 73 L CA 1.338 56.326 54.840 0.247 0.000 0.760 73 L CB -0.649 41.581 42.059 0.284 0.000 0.910 73 L HN -0.057 nan 8.230 nan 0.000 0.437 74 K N 0.738 121.186 120.400 0.080 0.000 2.057 74 K HA -0.174 4.146 4.320 0.001 0.000 0.207 74 K C 1.716 178.377 176.600 0.102 0.000 1.049 74 K CA 1.861 58.190 56.287 0.069 0.000 0.931 74 K CB -0.015 32.490 32.500 0.007 0.000 0.714 74 K HN 0.360 nan 8.250 nan 0.000 0.440 75 N N -0.362 118.348 118.700 0.016 0.000 2.216 75 N HA -0.107 4.633 4.740 0.001 0.000 0.183 75 N C 1.772 177.496 175.510 0.356 0.000 1.017 75 N CA 1.045 54.144 53.050 0.082 0.000 0.861 75 N CB -0.036 38.273 38.487 -0.296 0.000 0.986 75 N HN 0.188 nan 8.380 nan 0.000 0.428 76 c N 0.704 119.547 118.600 0.405 0.000 2.429 76 c HA -0.036 4.535 4.570 0.001 0.000 0.277 76 c C 2.942 177.296 174.090 0.440 0.000 1.262 76 c CA 0.751 57.393 56.329 0.520 0.000 1.733 76 c CB -1.186 41.725 42.510 0.669 0.000 2.010 76 c HN 0.508 nan 8.230 nan 0.000 0.483 77 A N -0.218 122.801 122.820 0.332 0.000 1.908 77 A HA -0.217 4.103 4.320 0.001 0.000 0.218 77 A C 1.945 179.681 177.584 0.252 0.000 1.181 77 A CA 1.821 54.014 52.037 0.260 0.000 0.627 77 A CB -0.860 18.257 19.000 0.194 0.000 0.818 77 A HN 0.554 nan 8.150 nan 0.000 0.445 78 F N 0.670 120.697 119.950 0.127 0.000 2.102 78 F HA -0.125 4.402 4.527 0.000 0.000 0.298 78 F C 2.726 178.569 175.800 0.072 0.000 1.105 78 F CA 1.712 59.764 58.000 0.087 0.000 1.239 78 F CB -0.510 38.530 39.000 0.065 0.000 0.991 78 F HN 0.227 nan 8.300 nan 0.000 0.474 79 S N -0.813 114.962 115.700 0.125 0.000 2.359 79 S HA -0.265 4.206 4.470 0.001 0.000 0.224 79 S C 2.041 176.473 174.600 -0.279 0.000 1.035 79 S CA 1.763 59.909 58.200 -0.090 0.000 1.018 79 S CB -0.706 62.468 63.200 -0.044 0.000 0.876 79 S HN 0.518 nan 8.310 nan 0.000 0.448 80 Y N 1.420 121.721 120.300 0.001 0.000 2.314 80 Y HA 0.110 4.661 4.550 0.000 0.000 0.293 80 Y C 2.374 178.228 175.900 -0.076 0.000 1.129 80 Y CA 1.301 59.387 58.100 -0.023 0.000 1.201 80 Y CB -0.212 38.247 38.460 -0.002 0.000 0.999 80 Y HN 0.238 nan 8.280 nan 0.000 0.541 81 K N -0.062 120.328 120.400 -0.017 0.000 2.097 81 K HA -0.135 4.185 4.320 0.001 0.000 0.206 81 K C 1.897 178.384 176.600 -0.189 0.000 1.049 81 K CA 1.345 57.577 56.287 -0.091 0.000 0.933 81 K CB -0.238 32.199 32.500 -0.105 0.000 0.717 81 K HN 0.121 nan 8.250 nan 0.000 0.442 82 V N 1.623 121.332 119.914 -0.341 0.000 2.295 82 V HA -0.264 3.856 4.120 0.001 0.000 0.246 82 V C 2.274 178.270 176.094 -0.163 0.000 1.049 82 V CA 1.773 63.887 62.300 -0.311 0.000 1.024 82 V CB -0.308 31.284 31.823 -0.386 0.000 0.648 82 V HN 0.324 nan 8.190 nan 0.000 0.447 83 I N -0.498 119.984 120.570 -0.146 0.000 2.163 83 I HA -0.287 3.883 4.170 0.001 0.000 0.243 83 I C 2.267 178.369 176.117 -0.026 0.000 1.085 83 I CA 1.794 63.048 61.300 -0.077 0.000 1.347 83 I CB -0.281 37.676 38.000 -0.072 0.000 1.044 83 I HN 0.255 nan 8.210 nan 0.000 0.408 84 L N -0.204 121.015 121.223 -0.006 0.000 2.179 84 L HA -0.111 4.229 4.340 0.001 0.000 0.208 84 L C 2.546 179.407 176.870 -0.014 0.000 1.096 84 L CA 1.618 56.463 54.840 0.008 0.000 0.779 84 L CB -0.586 41.490 42.059 0.029 0.000 0.922 84 L HN 0.412 nan 8.230 nan 0.000 0.443 85 T N -4.659 109.873 114.554 -0.037 0.000 3.014 85 T HA 0.309 4.660 4.350 0.001 0.000 0.250 85 T C 1.279 175.954 174.700 -0.042 0.000 1.060 85 T CA 0.506 62.584 62.100 -0.037 0.000 1.040 85 T CB 0.616 69.459 68.868 -0.042 0.000 0.971 85 T HN 0.204 nan 8.240 nan 0.000 0.497 86 A N 1.228 124.016 122.820 -0.053 0.000 2.008 86 A HA 0.504 4.824 4.320 0.001 0.000 0.201 86 A C 2.348 179.910 177.584 -0.037 0.000 1.794 86 A CA 0.645 52.652 52.037 -0.049 0.000 0.952 86 A CB -0.445 18.518 19.000 -0.063 0.000 1.147 86 A HN 0.335 nan 8.150 nan 0.000 0.589 87 S N 0.821 116.498 115.700 -0.039 0.000 2.348 87 S HA -0.097 4.373 4.470 0.001 0.000 0.221 87 S C 1.883 176.479 174.600 -0.007 0.000 1.033 87 S CA 1.735 59.922 58.200 -0.021 0.000 1.010 87 S CB -0.534 62.649 63.200 -0.029 0.000 0.891 87 S HN 0.419 nan 8.310 nan 0.000 0.442 88 L N 1.152 122.371 121.223 -0.007 0.000 2.072 88 L HA -0.008 4.332 4.340 0.001 0.000 0.205 88 L C -0.845 176.026 176.870 0.002 0.000 1.079 88 L CA 0.989 55.830 54.840 0.002 0.000 0.752 88 L CB -1.904 40.160 42.059 0.008 0.000 0.906 88 L HN 0.200 nan 8.230 nan 0.000 0.436 89 P HA -0.216 nan 4.420 nan 0.000 0.215 89 P C 1.425 178.722 177.300 -0.005 0.000 1.153 89 P CA 1.370 64.466 63.100 -0.006 0.000 0.853 89 P CB 0.048 31.739 31.700 -0.014 0.000 0.788 90 E N -0.145 120.049 120.200 -0.009 0.000 2.058 90 E HA -0.232 4.119 4.350 0.001 0.000 0.194 90 E C 1.927 178.547 176.600 0.032 0.000 0.997 90 E CA 1.429 57.826 56.400 -0.004 0.000 0.801 90 E CB -0.563 29.131 29.700 -0.010 0.000 0.746 90 E HN 0.062 nan 8.360 nan 0.000 0.450 91 A N 1.072 123.912 122.820 0.034 0.000 1.883 91 A HA -0.178 4.142 4.320 0.001 0.000 0.217 91 A C 2.195 179.800 177.584 0.035 0.000 1.186 91 A CA 1.529 53.592 52.037 0.043 0.000 0.624 91 A CB -0.661 18.357 19.000 0.029 0.000 0.822 91 A HN 0.356 nan 8.150 nan 0.000 0.444 92 I N -0.873 119.710 120.570 0.022 0.000 2.179 92 I HA -0.261 3.910 4.170 0.001 0.000 0.242 92 I C 2.600 178.730 176.117 0.021 0.000 1.088 92 I CA 1.864 63.175 61.300 0.017 0.000 1.357 92 I CB -0.347 37.659 38.000 0.009 0.000 1.051 92 I HN 0.522 nan 8.210 nan 0.000 0.409 93 E N 1.082 121.294 120.200 0.020 0.000 2.051 93 E HA -0.250 4.100 4.350 0.001 0.000 0.192 93 E C 2.259 178.885 176.600 0.043 0.000 0.991 93 E CA 1.411 57.824 56.400 0.021 0.000 0.799 93 E CB -0.050 29.654 29.700 0.006 0.000 0.748 93 E HN 0.480 nan 8.360 nan 0.000 0.449 94 A N 0.798 123.659 122.820 0.069 0.000 1.902 94 A HA -0.144 4.176 4.320 0.001 0.000 0.217 94 A C 2.193 179.822 177.584 0.075 0.000 1.181 94 A CA 1.118 53.226 52.037 0.119 0.000 0.623 94 A CB -0.647 18.476 19.000 0.204 0.000 0.818 94 A HN 0.306 nan 8.150 nan 0.000 0.443 95 L N -0.778 120.476 121.223 0.052 0.000 2.083 95 L HA -0.148 4.192 4.340 0.001 0.000 0.209 95 L C 2.747 179.632 176.870 0.025 0.000 1.083 95 L CA 1.735 56.593 54.840 0.031 0.000 0.752 95 L CB -0.675 41.397 42.059 0.022 0.000 0.899 95 L HN 0.358 nan 8.230 nan 0.000 0.433 96 T N -0.371 114.198 114.554 0.025 0.000 2.812 96 T HA -0.116 4.234 4.350 0.001 0.000 0.264 96 T C 1.319 176.032 174.700 0.021 0.000 1.042 96 T CA 1.471 63.582 62.100 0.019 0.000 1.140 96 T CB 0.029 68.906 68.868 0.015 0.000 0.870 96 T HN 0.434 nan 8.240 nan 0.000 0.445 97 K N -0.246 120.171 120.400 0.029 0.000 2.625 97 K HA 0.467 4.788 4.320 0.001 0.000 0.190 97 K C 0.525 177.150 176.600 0.043 0.000 1.174 97 K CA -0.480 55.825 56.287 0.029 0.000 1.103 97 K CB 0.885 33.398 32.500 0.022 0.000 0.900 97 K HN 0.254 nan 8.250 nan 0.000 0.540 98 G N 0.478 109.314 108.800 0.060 0.000 3.183 98 G HA2 0.195 4.155 3.960 0.001 0.000 0.247 98 G HA3 0.195 4.155 3.960 0.001 0.000 0.247 98 G C -1.680 173.273 174.900 0.087 0.000 1.211 98 G CA -0.323 44.835 45.100 0.096 0.000 0.835 98 G HN 0.093 nan 8.290 nan 0.000 0.604 99 D N 0.729 121.210 120.400 0.135 0.000 2.313 99 D HA 0.353 4.993 4.640 0.001 0.000 0.239 99 D C -1.150 175.119 176.300 -0.052 0.000 1.142 99 D CA -2.235 51.760 54.000 -0.009 0.000 0.847 99 D CB 1.972 42.686 40.800 -0.143 0.000 1.082 99 D HN -0.013 nan 8.370 nan 0.000 0.480 100 P HA -0.166 nan 4.420 nan 0.000 0.225 100 P C 1.237 178.481 177.300 -0.094 0.000 1.148 100 P CA 0.416 63.490 63.100 -0.042 0.000 0.779 100 P CB 0.383 32.062 31.700 -0.035 0.000 0.780 101 K N 0.395 120.661 120.400 -0.224 0.000 2.089 101 K HA -0.174 4.147 4.320 0.001 0.000 0.210 101 K C 1.726 178.202 176.600 -0.207 0.000 1.048 101 K CA 1.506 57.621 56.287 -0.287 0.000 0.926 101 K CB -0.696 31.508 32.500 -0.492 0.000 0.714 101 K HN 0.077 nan 8.250 nan 0.000 0.448 102 F N 0.653 120.601 119.950 -0.004 0.000 2.293 102 F HA -0.008 4.520 4.527 0.001 0.000 0.300 102 F C 2.503 178.299 175.800 -0.007 0.000 1.086 102 F CA 0.812 58.809 58.000 -0.005 0.000 1.375 102 F CB -0.896 38.102 39.000 -0.004 0.000 1.045 102 F HN 0.097 nan 8.300 nan 0.000 0.516 103 A N -0.198 122.703 122.820 0.136 0.000 1.897 103 A HA -0.168 4.153 4.320 0.001 0.000 0.215 103 A C 2.125 179.734 177.584 0.041 0.000 1.181 103 A CA 1.585 53.666 52.037 0.075 0.000 0.620 103 A CB -0.706 18.322 19.000 0.047 0.000 0.821 103 A HN 0.277 nan 8.150 nan 0.000 0.443 104 E N 0.844 121.054 120.200 0.018 0.000 2.070 104 E HA -0.222 4.128 4.350 0.001 0.000 0.197 104 E C 1.390 178.002 176.600 0.020 0.000 1.004 104 E CA 1.861 58.263 56.400 0.004 0.000 0.805 104 E CB -0.312 29.376 29.700 -0.019 0.000 0.744 104 E HN 0.543 nan 8.360 nan 0.000 0.451 105 D N -0.648 119.779 120.400 0.045 0.000 2.116 105 D HA -0.159 4.482 4.640 0.001 0.000 0.193 105 D C 1.874 178.202 176.300 0.047 0.000 0.998 105 D CA 1.635 55.673 54.000 0.063 0.000 0.836 105 D CB -0.911 39.966 40.800 0.128 0.000 0.951 105 D HN 0.405 nan 8.370 nan 0.000 0.449 106 G N 0.435 109.266 108.800 0.052 0.000 2.422 106 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 106 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 106 G C 1.539 176.445 174.900 0.010 0.000 1.146 106 G CA 0.664 45.781 45.100 0.028 0.000 0.769 106 G HN 0.137 nan 8.290 nan 0.000 0.547 107 M N 0.336 119.942 119.600 0.009 0.000 2.200 107 M HA 0.036 4.516 4.480 0.001 0.000 0.265 107 M C 2.744 179.037 176.300 -0.012 0.000 1.066 107 M CA 0.645 55.942 55.300 -0.006 0.000 1.127 107 M CB -0.904 31.690 32.600 -0.011 0.000 1.379 107 M HN 0.106 nan 8.290 nan 0.000 0.420 108 V N 0.629 120.541 119.914 -0.004 0.000 2.343 108 V HA -0.192 3.928 4.120 0.001 0.000 0.247 108 V C 2.681 178.777 176.094 0.003 0.000 1.051 108 V CA 2.151 64.450 62.300 -0.001 0.000 1.036 108 V CB -1.630 30.197 31.823 0.006 0.000 0.654 108 V HN 0.556 nan 8.190 nan 0.000 0.451 109 G N 0.317 109.118 108.800 0.002 0.000 2.433 109 G HA2 -0.288 3.673 3.960 0.001 0.000 0.216 109 G HA3 -0.288 3.673 3.960 0.001 0.000 0.216 109 G C 1.886 176.772 174.900 -0.023 0.000 1.186 109 G CA 1.435 46.531 45.100 -0.007 0.000 0.779 109 G HN 0.638 nan 8.290 nan 0.000 0.543 110 S N 0.461 116.146 115.700 -0.025 0.000 2.368 110 S HA -0.149 4.322 4.470 0.001 0.000 0.225 110 S C 2.423 177.019 174.600 -0.007 0.000 1.030 110 S CA 1.796 59.974 58.200 -0.036 0.000 0.999 110 S CB -0.668 62.521 63.200 -0.017 0.000 0.844 110 S HN 0.360 nan 8.310 nan 0.000 0.459 111 S N 1.984 117.689 115.700 0.008 0.000 2.359 111 S HA -0.041 4.429 4.470 0.001 0.000 0.224 111 S C 2.063 176.775 174.600 0.186 0.000 1.035 111 S CA 1.659 59.893 58.200 0.057 0.000 1.018 111 S CB -1.352 61.815 63.200 -0.055 0.000 0.876 111 S HN 0.743 nan 8.310 nan 0.000 0.448 112 G N 0.521 109.368 108.800 0.078 0.000 2.408 112 G HA2 -0.134 3.827 3.960 0.001 0.000 0.217 112 G HA3 -0.134 3.827 3.960 0.001 0.000 0.217 112 G C 1.180 176.069 174.900 -0.019 0.000 1.150 112 G CA 0.988 46.114 45.100 0.044 0.000 0.776 112 G HN 0.519 nan 8.290 nan 0.000 0.542 113 D N 0.993 121.362 120.400 -0.052 0.000 2.123 113 D HA 0.030 4.670 4.640 0.001 0.000 0.200 113 D C 2.812 178.997 176.300 -0.190 0.000 0.976 113 D CA 1.115 55.037 54.000 -0.130 0.000 0.831 113 D CB -0.426 40.267 40.800 -0.178 0.000 0.974 113 D HN 0.277 nan 8.370 nan 0.000 0.469 114 A N 0.666 123.402 122.820 -0.141 0.000 1.902 114 A HA -0.243 4.077 4.320 0.001 0.000 0.217 114 A C 2.169 179.720 177.584 -0.055 0.000 1.181 114 A CA 1.891 53.897 52.037 -0.052 0.000 0.623 114 A CB -0.660 18.408 19.000 0.112 0.000 0.818 114 A HN 0.161 nan 8.150 nan 0.000 0.443 115 Q N -0.255 119.487 119.800 -0.095 0.000 2.084 115 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 115 Q C 1.921 177.782 176.000 -0.232 0.000 0.978 115 Q CA 2.194 57.863 55.803 -0.223 0.000 0.844 115 Q CB -0.287 28.284 28.738 -0.280 0.000 0.898 115 Q HN 0.653 nan 8.270 nan 0.000 0.426 116 E N -0.728 119.328 120.200 -0.240 0.000 2.077 116 E HA -0.181 4.169 4.350 0.001 0.000 0.193 116 E C 2.032 178.153 176.600 -0.798 0.000 0.989 116 E CA 1.377 57.533 56.400 -0.406 0.000 0.800 116 E CB -0.775 28.764 29.700 -0.269 0.000 0.746 116 E HN 0.531 nan 8.360 nan 0.000 0.452 117 c N 0.505 118.826 118.600 -0.466 0.000 2.432 117 c HA -0.118 4.452 4.570 0.001 0.000 0.277 117 c C 2.620 176.634 174.090 -0.126 0.000 1.249 117 c CA 1.545 57.720 56.329 -0.256 0.000 1.725 117 c CB -1.040 41.590 42.510 0.199 0.000 2.028 117 c HN 0.591 nan 8.230 nan 0.000 0.477 118 E N 0.912 121.056 120.200 -0.092 0.000 2.085 118 E HA -0.212 4.138 4.350 0.001 0.000 0.194 118 E C 1.984 178.566 176.600 -0.031 0.000 0.994 118 E CA 2.004 58.377 56.400 -0.045 0.000 0.801 118 E CB -0.462 29.179 29.700 -0.098 0.000 0.743 118 E HN 0.769 nan 8.360 nan 0.000 0.453 119 E N -1.160 118.933 120.200 -0.178 0.000 2.338 119 E HA -0.159 4.192 4.350 0.001 0.000 0.197 119 E C 1.470 178.018 176.600 -0.087 0.000 1.007 119 E CA 0.494 56.810 56.400 -0.139 0.000 0.849 119 E CB -0.159 29.434 29.700 -0.177 0.000 0.774 119 E HN 0.413 nan 8.360 nan 0.000 0.506 120 Y N -0.664 119.559 120.300 -0.128 0.000 2.333 120 Y HA -0.152 4.398 4.550 0.001 0.000 0.290 120 Y C 1.385 176.998 175.900 -0.479 0.000 1.144 120 Y CA 0.649 58.553 58.100 -0.327 0.000 1.228 120 Y CB -0.416 37.744 38.460 -0.500 0.000 0.985 120 Y HN 0.072 nan 8.280 nan 0.000 0.542 121 F N 0.368 120.323 119.950 0.008 0.000 2.692 121 F HA 0.161 4.688 4.527 0.000 0.000 0.303 121 F C 1.126 176.914 175.800 -0.020 0.000 1.114 121 F CA -0.606 57.360 58.000 -0.056 0.000 1.361 121 F CB -0.381 38.496 39.000 -0.206 0.000 1.063 121 F HN -0.259 nan 8.300 nan 0.000 0.550 122 K N 0.564 121.019 120.400 0.090 0.000 2.511 122 K HA 0.252 4.573 4.320 0.001 0.000 0.280 122 K C 1.373 178.016 176.600 0.071 0.000 1.008 122 K CA 1.180 57.503 56.287 0.060 0.000 1.050 122 K CB 0.110 32.626 32.500 0.026 0.000 0.889 122 K HN 0.418 nan 8.250 nan 0.000 0.484 123 G N 2.080 110.918 108.800 0.064 0.000 2.268 123 G HA2 -0.246 3.714 3.960 0.001 0.000 0.240 123 G HA3 -0.246 3.714 3.960 0.001 0.000 0.240 123 G C -0.148 174.806 174.900 0.090 0.000 1.010 123 G CA 0.286 45.425 45.100 0.065 0.000 0.618 123 G HN 0.682 nan 8.290 nan 0.000 0.516 124 S N -0.540 115.240 115.700 0.133 0.000 2.745 124 S HA 0.703 5.174 4.470 0.001 0.000 0.306 124 S C -0.291 174.408 174.600 0.164 0.000 1.137 124 S CA -0.630 57.678 58.200 0.180 0.000 0.900 124 S CB 1.895 65.270 63.200 0.292 0.000 1.176 124 S HN 0.500 nan 8.310 nan 0.000 0.520 125 K N 1.729 122.240 120.400 0.187 0.000 2.412 125 K HA 0.224 4.544 4.320 0.001 0.000 0.281 125 K C -0.279 176.300 176.600 -0.034 0.000 1.027 125 K CA 0.263 56.611 56.287 0.102 0.000 0.989 125 K CB 0.571 33.163 32.500 0.154 0.000 0.935 125 K HN 0.467 nan 8.250 nan 0.000 0.475 126 S N 6.385 121.938 115.700 -0.244 0.000 2.404 126 S HA 0.306 4.776 4.470 0.001 0.000 0.309 126 S C -1.573 172.563 174.600 -0.774 0.000 1.076 126 S CA -1.653 56.105 58.200 -0.736 0.000 1.095 126 S CB 0.600 63.495 63.200 -0.509 0.000 0.972 126 S HN 0.590 nan 8.310 nan 0.000 0.484 127 P HA -0.010 nan 4.420 nan 0.000 0.222 127 P C 0.272 177.425 177.300 -0.245 0.000 1.147 127 P CA 0.956 63.761 63.100 -0.490 0.000 0.790 127 P CB -0.190 31.226 31.700 -0.472 0.000 0.780 128 F N -2.955 116.780 119.950 -0.359 0.000 2.749 128 F HA 0.575 5.103 4.527 0.001 0.000 0.380 128 F C 1.561 177.260 175.800 -0.169 0.000 1.365 128 F CA -0.871 57.002 58.000 -0.211 0.000 1.186 128 F CB -0.949 37.939 39.000 -0.186 0.000 1.080 128 F HN -0.313 nan 8.300 nan 0.000 0.513 129 S N 1.527 117.056 115.700 -0.285 0.000 2.372 129 S HA -0.266 4.204 4.470 0.001 0.000 0.227 129 S C 2.386 176.953 174.600 -0.056 0.000 1.044 129 S CA 2.113 60.188 58.200 -0.208 0.000 1.050 129 S CB -0.407 62.685 63.200 -0.180 0.000 0.901 129 S HN 0.671 nan 8.310 nan 0.000 0.447 130 A N 0.997 123.806 122.820 -0.019 0.000 1.933 130 A HA 0.029 4.349 4.320 0.001 0.000 0.218 130 A C 2.237 179.851 177.584 0.050 0.000 1.175 130 A CA 1.468 53.514 52.037 0.015 0.000 0.628 130 A CB -0.716 18.291 19.000 0.012 0.000 0.814 130 A HN 0.587 nan 8.150 nan 0.000 0.444 131 L N -0.718 120.554 121.223 0.082 0.000 2.027 131 L HA -0.217 4.123 4.340 0.001 0.000 0.206 131 L C 2.362 179.328 176.870 0.160 0.000 1.074 131 L CA 1.756 56.657 54.840 0.102 0.000 0.745 131 L CB -0.656 41.455 42.059 0.086 0.000 0.898 131 L HN 0.493 nan 8.230 nan 0.000 0.433 132 N N 0.079 118.905 118.700 0.211 0.000 2.120 132 N HA -0.184 4.556 4.740 0.001 0.000 0.188 132 N C 1.909 177.518 175.510 0.165 0.000 1.024 132 N CA 1.124 54.321 53.050 0.245 0.000 0.852 132 N CB -0.093 38.482 38.487 0.147 0.000 1.003 132 N HN 0.244 nan 8.380 nan 0.000 0.424 133 I N 0.986 121.615 120.570 0.099 0.000 2.226 133 I HA -0.252 3.918 4.170 0.001 0.000 0.245 133 I C 2.464 178.659 176.117 0.131 0.000 1.100 133 I CA 0.762 62.121 61.300 0.100 0.000 1.374 133 I CB -0.334 37.697 38.000 0.051 0.000 1.057 133 I HN 0.176 nan 8.210 nan 0.000 0.413 134 A N 0.426 123.307 122.820 0.101 0.000 1.877 134 A HA -0.165 4.156 4.320 0.001 0.000 0.216 134 A C 2.434 180.077 177.584 0.098 0.000 1.186 134 A CA 1.870 53.956 52.037 0.083 0.000 0.620 134 A CB -1.007 18.028 19.000 0.059 0.000 0.822 134 A HN 0.236 nan 8.150 nan 0.000 0.443 135 V N -0.455 119.544 119.914 0.143 0.000 2.343 135 V HA -0.289 3.831 4.120 0.001 0.000 0.247 135 V C 2.478 178.653 176.094 0.134 0.000 1.051 135 V CA 2.577 64.971 62.300 0.156 0.000 1.036 135 V CB -1.020 30.963 31.823 0.267 0.000 0.654 135 V HN 0.857 nan 8.190 nan 0.000 0.451 136 H N 0.557 119.662 119.070 0.058 0.000 2.293 136 H HA -0.160 4.397 4.556 0.001 0.000 0.300 136 H C 2.308 177.648 175.328 0.021 0.000 1.082 136 H CA 2.335 58.400 56.048 0.027 0.000 1.308 136 H CB -0.027 29.746 29.762 0.019 0.000 1.375 136 H HN 0.501 nan 8.280 nan 0.000 0.495 137 E N -0.091 120.116 120.200 0.011 0.000 2.077 137 E HA -0.141 4.210 4.350 0.001 0.000 0.193 137 E C 2.409 178.973 176.600 -0.060 0.000 0.989 137 E CA 1.184 57.554 56.400 -0.050 0.000 0.800 137 E CB -0.039 29.681 29.700 0.034 0.000 0.746 137 E HN 0.469 nan 8.360 nan 0.000 0.452 138 L N 0.652 121.864 121.223 -0.019 0.000 2.093 138 L HA -0.151 4.189 4.340 0.001 0.000 0.208 138 L C 2.507 179.356 176.870 -0.034 0.000 1.085 138 L CA 0.710 55.541 54.840 -0.016 0.000 0.755 138 L CB -0.181 41.882 42.059 0.007 0.000 0.904 138 L HN 0.040 nan 8.230 nan 0.000 0.435 139 S N -0.383 115.288 115.700 -0.048 0.000 2.382 139 S HA -0.176 4.294 4.470 0.001 0.000 0.228 139 S C 1.492 176.036 174.600 -0.093 0.000 1.027 139 S CA 1.306 59.470 58.200 -0.060 0.000 0.991 139 S CB -0.249 62.917 63.200 -0.056 0.000 0.823 139 S HN 0.436 nan 8.310 nan 0.000 0.469 140 D N 1.024 121.329 120.400 -0.160 0.000 2.144 140 D HA -0.030 4.610 4.640 0.001 0.000 0.200 140 D C 1.988 178.243 176.300 -0.076 0.000 0.978 140 D CA 0.573 54.485 54.000 -0.146 0.000 0.833 140 D CB -0.415 40.252 40.800 -0.222 0.000 0.961 140 D HN 0.191 nan 8.370 nan 0.000 0.470 141 V N 0.853 120.732 119.914 -0.058 0.000 2.307 141 V HA -0.143 3.977 4.120 0.001 0.000 0.245 141 V C 2.546 178.626 176.094 -0.023 0.000 1.045 141 V CA 2.014 64.297 62.300 -0.029 0.000 1.024 141 V CB -0.979 30.832 31.823 -0.020 0.000 0.651 141 V HN 0.243 nan 8.190 nan 0.000 0.449 142 G N -0.276 108.508 108.800 -0.026 0.000 2.440 142 G HA2 -0.261 3.699 3.960 0.001 0.000 0.218 142 G HA3 -0.261 3.699 3.960 0.001 0.000 0.218 142 G C 1.729 176.619 174.900 -0.018 0.000 1.154 142 G CA 0.828 45.917 45.100 -0.018 0.000 0.767 142 G HN 0.429 nan 8.290 nan 0.000 0.552 143 R N 0.507 120.991 120.500 -0.026 0.000 2.096 143 R HA -0.060 4.281 4.340 0.001 0.000 0.240 143 R C 3.027 179.316 176.300 -0.019 0.000 1.139 143 R CA 1.406 57.491 56.100 -0.024 0.000 0.952 143 R CB -0.409 29.871 30.300 -0.033 0.000 0.854 143 R HN 0.363 nan 8.270 nan 0.000 0.436 144 A N 0.955 123.764 122.820 -0.018 0.000 1.898 144 A HA -0.119 4.201 4.320 0.001 0.000 0.216 144 A C 2.159 179.739 177.584 -0.006 0.000 1.181 144 A CA 1.178 53.209 52.037 -0.011 0.000 0.620 144 A CB -0.445 18.551 19.000 -0.006 0.000 0.819 144 A HN 0.192 nan 8.150 nan 0.000 0.442 145 I N -0.414 120.153 120.570 -0.005 0.000 2.202 145 I HA -0.195 3.975 4.170 0.001 0.000 0.242 145 I C 2.260 178.374 176.117 -0.005 0.000 1.091 145 I CA 1.100 62.398 61.300 -0.002 0.000 1.368 145 I CB -0.346 37.653 38.000 -0.003 0.000 1.058 145 I HN 0.133 nan 8.210 nan 0.000 0.410 146 V N 0.716 120.625 119.914 -0.008 0.000 2.594 146 V HA -0.252 3.868 4.120 0.001 0.000 0.253 146 V C 2.551 178.637 176.094 -0.014 0.000 1.069 146 V CA 1.564 63.858 62.300 -0.010 0.000 1.082 146 V CB -0.841 30.977 31.823 -0.008 0.000 0.680 146 V HN 0.386 nan 8.190 nan 0.000 0.469 147 R N 0.461 120.952 120.500 -0.014 0.000 2.159 147 R HA -0.201 4.140 4.340 0.001 0.000 0.237 147 R C 2.024 178.315 176.300 -0.015 0.000 1.131 147 R CA 1.900 57.990 56.100 -0.017 0.000 0.982 147 R CB -0.304 29.987 30.300 -0.014 0.000 0.868 147 R HN 0.656 nan 8.270 nan 0.000 0.453 148 N N -0.151 118.542 118.700 -0.010 0.000 2.272 148 N HA -0.141 4.599 4.740 0.001 0.000 0.185 148 N C 1.087 176.590 175.510 -0.012 0.000 1.014 148 N CA 0.944 53.989 53.050 -0.009 0.000 0.870 148 N CB 0.053 38.537 38.487 -0.004 0.000 0.975 148 N HN 0.228 nan 8.380 nan 0.000 0.433 149 L N 0.127 121.341 121.223 -0.015 0.000 2.567 149 L HA 0.201 4.541 4.340 0.001 0.000 0.225 149 L C 0.407 177.261 176.870 -0.026 0.000 1.119 149 L CA -0.082 54.748 54.840 -0.017 0.000 0.871 149 L CB -0.075 41.974 42.059 -0.016 0.000 1.036 149 L HN 0.104 nan 8.230 nan 0.000 0.459 150 L N 0.000 121.205 121.223 -0.030 0.000 2.949 150 L HA 0.000 4.340 4.340 0.001 0.000 0.249 150 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 150 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502