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 3cpq_1_A DATA FIRST_RESID 7 DATA SEQUENCE MDVNKAIRTA VDTGKVILGS KRTIKFVKHG EGKLVVLAGN IPKDLEEDVK DATA SEQUENCE YYAKLSNIPV YQHKITSLEL GAVCGKPFPV AALLVLDEGL SNIMELVEK 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.309 176.300 0.015 0.000 1.140 7 M CA 0.000 55.320 55.300 0.034 0.000 0.988 7 M CB 0.000 32.613 32.600 0.021 0.000 1.302 8 D N 1.324 121.722 120.400 -0.003 0.000 2.097 8 D HA -0.049 4.591 4.640 0.000 0.000 0.195 8 D C 1.972 178.245 176.300 -0.045 0.000 0.989 8 D CA 1.482 55.467 54.000 -0.025 0.000 0.827 8 D CB 0.064 40.842 40.800 -0.036 0.000 0.966 8 D HN 0.119 nan 8.370 nan 0.000 0.456 9 V N 1.307 121.180 119.914 -0.068 0.000 2.332 9 V HA -0.249 3.871 4.120 0.000 0.000 0.248 9 V C 1.943 178.019 176.094 -0.030 0.000 1.055 9 V CA 1.586 63.811 62.300 -0.126 0.000 1.038 9 V CB -0.478 31.198 31.823 -0.244 0.000 0.651 9 V HN 0.241 nan 8.190 nan 0.000 0.450 10 N N 0.126 118.859 118.700 0.056 0.000 2.166 10 N HA -0.128 4.612 4.740 0.000 0.000 0.186 10 N C 1.797 177.322 175.510 0.026 0.000 1.019 10 N CA 1.037 54.138 53.050 0.085 0.000 0.856 10 N CB -0.304 38.242 38.487 0.099 0.000 0.993 10 N HN 0.407 nan 8.380 nan 0.000 0.426 11 K N 1.296 121.700 120.400 0.007 0.000 2.057 11 K HA 0.044 4.364 4.320 0.000 0.000 0.207 11 K C 1.978 178.568 176.600 -0.017 0.000 1.049 11 K CA 0.878 57.161 56.287 -0.007 0.000 0.931 11 K CB -0.584 31.910 32.500 -0.011 0.000 0.714 11 K HN 0.149 nan 8.250 nan 0.000 0.440 12 A N 1.412 124.215 122.820 -0.030 0.000 1.933 12 A HA -0.101 4.219 4.320 0.000 0.000 0.218 12 A C 2.315 179.879 177.584 -0.034 0.000 1.175 12 A CA 1.141 53.153 52.037 -0.042 0.000 0.628 12 A CB -0.546 18.410 19.000 -0.073 0.000 0.814 12 A HN 0.190 nan 8.150 nan 0.000 0.444 13 I N -1.108 119.449 120.570 -0.022 0.000 2.179 13 I HA -0.234 3.936 4.170 0.000 0.000 0.242 13 I C 2.679 178.792 176.117 -0.007 0.000 1.088 13 I CA 1.649 62.946 61.300 -0.005 0.000 1.357 13 I CB -0.250 37.770 38.000 0.033 0.000 1.051 13 I HN 0.263 nan 8.210 nan 0.000 0.409 14 R N 1.107 121.602 120.500 -0.007 0.000 2.081 14 R HA -0.136 4.204 4.340 0.000 0.000 0.235 14 R C 2.155 178.444 176.300 -0.017 0.000 1.131 14 R CA 2.139 58.231 56.100 -0.014 0.000 0.960 14 R CB -1.166 29.125 30.300 -0.015 0.000 0.856 14 R HN 0.237 nan 8.270 nan 0.000 0.436 15 T N 0.212 114.756 114.554 -0.017 0.000 2.788 15 T HA -0.085 4.266 4.350 0.000 0.000 0.268 15 T C 1.732 176.421 174.700 -0.019 0.000 1.044 15 T CA 1.445 63.534 62.100 -0.018 0.000 1.139 15 T CB -0.412 68.444 68.868 -0.020 0.000 0.867 15 T HN 0.424 nan 8.240 nan 0.000 0.454 16 A N 0.837 123.645 122.820 -0.021 0.000 1.930 16 A HA 0.013 4.333 4.320 0.000 0.000 0.217 16 A C 2.562 180.134 177.584 -0.020 0.000 1.175 16 A CA 1.034 53.058 52.037 -0.021 0.000 0.627 16 A CB -0.848 18.138 19.000 -0.024 0.000 0.815 16 A HN 0.353 nan 8.150 nan 0.000 0.443 17 V N 0.615 120.518 119.914 -0.018 0.000 2.343 17 V HA -0.217 3.903 4.120 0.000 0.000 0.247 17 V C 2.062 178.147 176.094 -0.016 0.000 1.051 17 V CA 2.322 64.611 62.300 -0.018 0.000 1.036 17 V CB -0.676 31.136 31.823 -0.018 0.000 0.654 17 V HN 0.494 nan 8.190 nan 0.000 0.451 18 D N -0.045 120.345 120.400 -0.016 0.000 2.162 18 D HA -0.077 4.563 4.640 0.000 0.000 0.203 18 D C 2.279 178.572 176.300 -0.012 0.000 0.967 18 D CA 1.875 55.867 54.000 -0.014 0.000 0.840 18 D CB -0.138 40.653 40.800 -0.015 0.000 0.972 18 D HN 0.629 nan 8.370 nan 0.000 0.482 19 T N -2.905 111.641 114.554 -0.014 0.000 3.022 19 T HA 0.349 4.699 4.350 0.000 0.000 0.250 19 T C 1.139 175.831 174.700 -0.013 0.000 1.060 19 T CA 0.372 62.464 62.100 -0.012 0.000 1.013 19 T CB 0.749 69.609 68.868 -0.013 0.000 0.982 19 T HN 0.052 nan 8.240 nan 0.000 0.508 20 G N 0.727 109.518 108.800 -0.016 0.000 3.247 20 G HA2 0.619 4.580 3.960 0.000 0.000 0.163 20 G HA3 0.619 4.580 3.960 0.000 0.000 0.163 20 G C -1.309 173.578 174.900 -0.021 0.000 1.206 20 G CA -0.751 44.339 45.100 -0.018 0.000 0.918 20 G HN 0.369 nan 8.290 nan 0.000 0.625 21 K N -0.131 120.251 120.400 -0.030 0.000 2.637 21 K HA 0.590 4.910 4.320 0.000 0.000 0.248 21 K C -1.637 174.924 176.600 -0.065 0.000 0.971 21 K CA -0.401 55.860 56.287 -0.043 0.000 0.858 21 K CB 1.532 34.006 32.500 -0.043 0.000 1.170 21 K HN 0.269 nan 8.250 nan 0.000 0.443 22 V N 5.442 125.315 119.914 -0.068 0.000 2.588 22 V HA 0.506 4.626 4.120 0.000 0.000 0.304 22 V C -0.388 175.640 176.094 -0.111 0.000 1.042 22 V CA -0.953 61.299 62.300 -0.080 0.000 0.877 22 V CB 1.686 33.486 31.823 -0.039 0.000 0.996 22 V HN 0.652 nan 8.190 nan 0.000 0.425 23 I N 5.695 126.155 120.570 -0.183 0.000 2.342 23 I HA 0.374 4.545 4.170 0.000 0.000 0.291 23 I C -0.063 176.002 176.117 -0.087 0.000 1.010 23 I CA -0.080 61.082 61.300 -0.230 0.000 1.308 23 I CB 1.230 38.920 38.000 -0.516 0.000 1.400 23 I HN 0.403 nan 8.210 nan 0.000 0.488 24 L N 5.483 126.696 121.223 -0.016 0.000 2.295 24 L HA 0.828 5.169 4.340 0.000 0.000 0.285 24 L C 0.403 177.311 176.870 0.064 0.000 1.035 24 L CA -0.527 54.351 54.840 0.064 0.000 0.806 24 L CB 1.605 43.763 42.059 0.166 0.000 1.214 24 L HN 0.822 nan 8.230 nan 0.000 0.426 25 G N 0.907 109.754 108.800 0.078 0.000 2.841 25 G HA2 -0.112 3.848 3.960 0.000 0.000 0.684 25 G HA3 -0.112 3.848 3.960 0.000 0.000 0.684 25 G C 0.320 175.260 174.900 0.066 0.000 1.273 25 G CA -0.172 44.966 45.100 0.064 0.000 0.811 25 G HN 0.743 nan 8.290 nan 0.000 0.631 26 S N 1.014 116.753 115.700 0.066 0.000 2.356 26 S HA -0.093 4.377 4.470 0.000 0.000 0.223 26 S C 2.150 176.799 174.600 0.082 0.000 1.032 26 S CA 1.722 59.966 58.200 0.074 0.000 1.005 26 S CB -0.123 63.116 63.200 0.066 0.000 0.867 26 S HN 0.663 nan 8.310 nan 0.000 0.449 27 K N 1.713 122.154 120.400 0.068 0.000 2.026 27 K HA 0.050 4.370 4.320 0.000 0.000 0.208 27 K C 2.434 179.092 176.600 0.097 0.000 1.048 27 K CA 1.256 57.586 56.287 0.070 0.000 0.929 27 K CB -0.490 32.039 32.500 0.047 0.000 0.713 27 K HN 0.489 nan 8.250 nan 0.000 0.439 28 R N 0.213 120.780 120.500 0.112 0.000 2.075 28 R HA -0.040 4.300 4.340 0.000 0.000 0.232 28 R C 2.440 178.901 176.300 0.269 0.000 1.126 28 R CA 1.512 57.731 56.100 0.199 0.000 0.963 28 R CB -0.565 29.833 30.300 0.163 0.000 0.858 28 R HN 0.167 nan 8.270 nan 0.000 0.435 29 T N 1.657 116.305 114.554 0.157 0.000 2.684 29 T HA -0.126 4.225 4.350 0.000 0.000 0.267 29 T C 1.923 176.732 174.700 0.182 0.000 1.036 29 T CA 1.336 63.523 62.100 0.146 0.000 1.148 29 T CB -0.177 68.750 68.868 0.098 0.000 0.863 29 T HN 0.148 nan 8.240 nan 0.000 0.436 30 I N 0.775 121.434 120.570 0.149 0.000 2.226 30 I HA -0.195 3.975 4.170 0.000 0.000 0.245 30 I C 2.641 178.790 176.117 0.054 0.000 1.100 30 I CA 1.338 62.711 61.300 0.121 0.000 1.374 30 I CB -0.360 37.715 38.000 0.124 0.000 1.057 30 I HN 0.224 nan 8.210 nan 0.000 0.413 31 K N 1.124 121.580 120.400 0.093 0.000 2.009 31 K HA -0.212 4.108 4.320 0.000 0.000 0.210 31 K C 2.206 178.864 176.600 0.098 0.000 1.049 31 K CA 1.864 58.188 56.287 0.062 0.000 0.929 31 K CB -0.236 32.286 32.500 0.036 0.000 0.714 31 K HN 0.078 nan 8.250 nan 0.000 0.440 32 F N 0.674 120.649 119.950 0.043 0.000 2.102 32 F HA -0.206 4.321 4.527 0.000 0.000 0.298 32 F C 2.303 178.140 175.800 0.061 0.000 1.105 32 F CA 1.078 59.102 58.000 0.039 0.000 1.239 32 F CB -0.296 38.711 39.000 0.012 0.000 0.991 32 F HN -0.149 nan 8.300 nan 0.000 0.474 33 V N -0.095 119.953 119.914 0.223 0.000 2.427 33 V HA -0.295 3.825 4.120 0.000 0.000 0.248 33 V C 2.313 178.431 176.094 0.040 0.000 1.051 33 V CA 1.755 64.138 62.300 0.138 0.000 1.048 33 V CB -0.581 31.331 31.823 0.149 0.000 0.666 33 V HN 0.257 nan 8.190 nan 0.000 0.456 34 K N -0.524 119.807 120.400 -0.114 0.000 2.147 34 K HA -0.197 4.123 4.320 0.000 0.000 0.205 34 K C 1.724 178.170 176.600 -0.257 0.000 1.049 34 K CA 1.523 57.569 56.287 -0.402 0.000 0.936 34 K CB -0.112 31.975 32.500 -0.688 0.000 0.722 34 K HN 0.587 nan 8.250 nan 0.000 0.446 35 H N -1.560 117.428 119.070 -0.136 0.000 2.526 35 H HA 0.164 4.721 4.556 0.000 0.000 0.274 35 H C 0.849 176.150 175.328 -0.045 0.000 0.999 35 H CA 0.669 56.654 56.048 -0.105 0.000 1.157 35 H CB 0.790 30.455 29.762 -0.161 0.000 1.407 35 H HN 0.468 nan 8.280 nan 0.000 0.568 36 G N 0.447 109.289 108.800 0.070 0.000 2.162 36 G HA2 -0.293 3.668 3.960 0.000 0.000 0.260 36 G HA3 -0.293 3.668 3.960 0.000 0.000 0.260 36 G C 0.072 175.027 174.900 0.091 0.000 0.976 36 G CA 0.114 45.254 45.100 0.066 0.000 0.655 36 G HN 0.476 nan 8.290 nan 0.000 0.533 37 E N -0.178 120.105 120.200 0.138 0.000 2.248 37 E HA 0.583 4.934 4.350 0.000 0.000 0.272 37 E C 0.588 177.284 176.600 0.160 0.000 1.008 37 E CA -0.017 56.483 56.400 0.166 0.000 0.856 37 E CB 1.616 31.476 29.700 0.268 0.000 1.120 37 E HN 1.467 nan 8.360 nan 0.000 0.397 38 G N 0.951 109.818 108.800 0.112 0.000 2.576 38 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 38 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 38 G C -0.216 174.712 174.900 0.047 0.000 1.242 38 G CA -0.610 44.531 45.100 0.068 0.000 0.819 38 G HN 0.484 nan 8.290 nan 0.000 0.655 39 K N -0.806 119.610 120.400 0.028 0.000 2.387 39 K HA 0.439 4.760 4.320 0.000 0.000 0.197 39 K C 0.259 176.873 176.600 0.023 0.000 1.127 39 K CA 0.408 56.708 56.287 0.022 0.000 0.950 39 K CB 0.903 33.409 32.500 0.009 0.000 1.017 39 K HN 0.646 nan 8.250 nan 0.000 0.519 40 L N 0.520 121.759 121.223 0.025 0.000 2.549 40 L HA 0.345 4.685 4.340 0.000 0.000 0.259 40 L C -1.826 175.073 176.870 0.049 0.000 0.934 40 L CA -0.714 54.148 54.840 0.035 0.000 0.865 40 L CB 2.224 44.295 42.059 0.019 0.000 1.352 40 L HN -0.293 nan 8.230 nan 0.000 0.410 41 V N 4.860 124.817 119.914 0.073 0.000 2.483 41 V HA 0.703 4.823 4.120 0.000 0.000 0.295 41 V C -0.556 175.611 176.094 0.121 0.000 1.035 41 V CA -0.601 61.750 62.300 0.086 0.000 0.896 41 V CB 1.869 33.746 31.823 0.089 0.000 0.986 41 V HN 0.551 nan 8.190 nan 0.000 0.447 42 V N 6.224 126.214 119.914 0.127 0.000 2.487 42 V HA 0.520 4.641 4.120 0.000 0.000 0.298 42 V C -0.376 175.806 176.094 0.146 0.000 1.028 42 V CA -0.479 61.934 62.300 0.188 0.000 0.860 42 V CB 1.785 33.735 31.823 0.212 0.000 0.991 42 V HN 0.624 nan 8.190 nan 0.000 0.427 43 L N 3.804 125.104 121.223 0.130 0.000 2.334 43 L HA 0.822 5.162 4.340 0.000 0.000 0.276 43 L C 0.539 177.465 176.870 0.094 0.000 1.014 43 L CA -0.608 54.285 54.840 0.088 0.000 0.815 43 L CB 1.879 43.968 42.059 0.051 0.000 1.268 43 L HN 0.729 nan 8.230 nan 0.000 0.428 44 A N 1.406 124.264 122.820 0.064 0.000 2.313 44 A HA 0.486 4.806 4.320 0.000 0.000 0.261 44 A C 1.209 178.804 177.584 0.019 0.000 1.090 44 A CA 0.272 52.328 52.037 0.031 0.000 0.807 44 A CB 0.585 19.593 19.000 0.012 0.000 1.055 44 A HN 0.945 nan 8.150 nan 0.000 0.492 45 G N 0.153 108.951 108.800 -0.002 0.000 2.471 45 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 45 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 45 G C 0.624 175.523 174.900 -0.001 0.000 1.125 45 G CA 0.972 46.071 45.100 -0.001 0.000 0.775 45 G HN 0.869 nan 8.290 nan 0.000 0.548 46 N N -0.094 118.606 118.700 0.001 0.000 2.321 46 N HA 0.153 4.893 4.740 0.000 0.000 0.242 46 N C 0.185 175.702 175.510 0.012 0.000 1.141 46 N CA -0.728 52.325 53.050 0.005 0.000 0.864 46 N CB -0.028 38.461 38.487 0.002 0.000 1.100 46 N HN 0.337 nan 8.380 nan 0.000 0.510 47 I N 1.104 121.684 120.570 0.017 0.000 2.648 47 I HA 0.179 4.349 4.170 0.000 0.000 0.284 47 I C -2.000 174.130 176.117 0.022 0.000 1.153 47 I CA -1.503 59.812 61.300 0.025 0.000 1.426 47 I CB 0.769 38.789 38.000 0.033 0.000 1.381 47 I HN -0.038 nan 8.210 nan 0.000 0.571 48 P HA -0.003 nan 4.420 nan 0.000 0.265 48 P C 0.093 177.406 177.300 0.022 0.000 1.193 48 P CA 0.004 63.116 63.100 0.021 0.000 0.765 48 P CB 0.569 32.283 31.700 0.024 0.000 0.823 49 K N 3.261 123.670 120.400 0.015 0.000 2.074 49 K HA -0.239 4.081 4.320 0.000 0.000 0.209 49 K C 1.248 177.857 176.600 0.015 0.000 1.048 49 K CA 2.097 58.391 56.287 0.012 0.000 0.926 49 K CB -0.225 32.279 32.500 0.006 0.000 0.713 49 K HN 0.547 nan 8.250 nan 0.000 0.444 50 D N 0.877 121.286 120.400 0.015 0.000 2.117 50 D HA -0.213 4.427 4.640 0.000 0.000 0.198 50 D C 2.152 178.472 176.300 0.034 0.000 0.982 50 D CA 1.102 55.111 54.000 0.016 0.000 0.828 50 D CB -0.623 40.185 40.800 0.013 0.000 0.967 50 D HN 0.325 nan 8.370 nan 0.000 0.464 51 L N 0.386 121.635 121.223 0.044 0.000 2.093 51 L HA -0.107 4.233 4.340 0.000 0.000 0.208 51 L C 2.845 179.758 176.870 0.072 0.000 1.085 51 L CA 1.343 56.223 54.840 0.065 0.000 0.755 51 L CB -0.548 41.547 42.059 0.060 0.000 0.904 51 L HN 0.100 nan 8.230 nan 0.000 0.435 52 E N 0.714 120.945 120.200 0.052 0.000 2.058 52 E HA -0.261 4.089 4.350 0.000 0.000 0.194 52 E C 1.911 178.543 176.600 0.054 0.000 0.997 52 E CA 1.637 58.066 56.400 0.049 0.000 0.801 52 E CB 0.074 29.792 29.700 0.030 0.000 0.746 52 E HN 0.557 nan 8.360 nan 0.000 0.450 53 E N 0.281 120.505 120.200 0.039 0.000 2.106 53 E HA -0.169 4.181 4.350 0.000 0.000 0.192 53 E C 1.886 178.516 176.600 0.051 0.000 0.984 53 E CA 1.129 57.548 56.400 0.031 0.000 0.806 53 E CB -0.012 29.687 29.700 -0.001 0.000 0.750 53 E HN 0.287 nan 8.360 nan 0.000 0.458 54 D N 0.549 120.991 120.400 0.069 0.000 2.097 54 D HA -0.129 4.511 4.640 0.000 0.000 0.195 54 D C 2.145 178.578 176.300 0.220 0.000 0.989 54 D CA 0.825 54.898 54.000 0.122 0.000 0.827 54 D CB -0.368 40.547 40.800 0.191 0.000 0.966 54 D HN -0.002 nan 8.370 nan 0.000 0.456 55 V N 1.213 121.246 119.914 0.198 0.000 2.287 55 V HA -0.268 3.852 4.120 0.000 0.000 0.248 55 V C 2.316 178.506 176.094 0.159 0.000 1.053 55 V CA 1.746 64.167 62.300 0.202 0.000 1.027 55 V CB -0.391 31.515 31.823 0.139 0.000 0.646 55 V HN 0.202 nan 8.190 nan 0.000 0.447 56 K N -1.174 119.293 120.400 0.110 0.000 2.147 56 K HA -0.206 4.114 4.320 0.000 0.000 0.205 56 K C 2.155 178.795 176.600 0.065 0.000 1.049 56 K CA 1.807 58.141 56.287 0.078 0.000 0.936 56 K CB -0.348 32.188 32.500 0.059 0.000 0.722 56 K HN 0.585 nan 8.250 nan 0.000 0.446 57 Y N 0.535 120.790 120.300 -0.075 0.000 2.109 57 Y HA -0.280 4.270 4.550 0.000 0.000 0.285 57 Y C 1.884 177.688 175.900 -0.159 0.000 1.131 57 Y CA 1.477 59.469 58.100 -0.180 0.000 1.121 57 Y CB -0.506 37.739 38.460 -0.359 0.000 0.987 57 Y HN -0.021 nan 8.280 nan 0.000 0.495 58 Y N 0.039 120.285 120.300 -0.090 0.000 2.224 58 Y HA -0.118 4.432 4.550 0.000 0.000 0.289 58 Y C 2.708 178.535 175.900 -0.121 0.000 1.146 58 Y CA 1.117 59.115 58.100 -0.170 0.000 1.182 58 Y CB -1.278 37.188 38.460 0.009 0.000 0.983 58 Y HN 0.261 nan 8.280 nan 0.000 0.524 59 A N 0.205 123.085 122.820 0.100 0.000 1.902 59 A HA -0.251 4.069 4.320 0.000 0.000 0.217 59 A C 2.297 179.881 177.584 0.000 0.000 1.181 59 A CA 1.950 54.024 52.037 0.063 0.000 0.623 59 A CB -0.693 18.350 19.000 0.072 0.000 0.818 59 A HN 0.418 nan 8.150 nan 0.000 0.443 60 K N -0.256 120.115 120.400 -0.048 0.000 2.063 60 K HA -0.114 4.206 4.320 0.000 0.000 0.208 60 K C 1.864 178.403 176.600 -0.101 0.000 1.048 60 K CA 1.512 57.756 56.287 -0.071 0.000 0.928 60 K CB -0.348 32.099 32.500 -0.087 0.000 0.713 60 K HN 0.499 nan 8.250 nan 0.000 0.442 61 L N 0.345 121.459 121.223 -0.181 0.000 2.127 61 L HA -0.142 4.198 4.340 0.000 0.000 0.211 61 L C 1.612 178.445 176.870 -0.061 0.000 1.089 61 L CA 1.081 55.827 54.840 -0.157 0.000 0.757 61 L CB -0.091 41.834 42.059 -0.224 0.000 0.899 61 L HN 0.089 nan 8.230 nan 0.000 0.434 62 S N -0.733 114.951 115.700 -0.027 0.000 2.575 62 S HA 0.128 4.598 4.470 0.000 0.000 0.237 62 S C 0.177 174.781 174.600 0.006 0.000 0.975 62 S CA -0.356 57.845 58.200 0.001 0.000 0.960 62 S CB -0.006 63.209 63.200 0.025 0.000 0.822 62 S HN 0.368 nan 8.310 nan 0.000 0.472 63 N N 1.664 120.362 118.700 -0.004 0.000 2.725 63 N HA -0.155 4.585 4.740 0.000 0.000 0.251 63 N C -0.860 174.659 175.510 0.015 0.000 1.031 63 N CA 0.640 53.692 53.050 0.003 0.000 0.720 63 N CB -1.389 37.100 38.487 0.003 0.000 0.930 63 N HN 0.508 nan 8.380 nan 0.000 0.543 64 I N 1.413 121.997 120.570 0.023 0.000 2.321 64 I HA 0.255 4.425 4.170 0.000 0.000 0.291 64 I C -1.650 174.491 176.117 0.039 0.000 0.998 64 I CA -1.782 59.540 61.300 0.035 0.000 1.227 64 I CB 1.495 39.525 38.000 0.050 0.000 1.368 64 I HN -0.130 nan 8.210 nan 0.000 0.466 65 P HA 0.084 nan 4.420 nan 0.000 0.269 65 P C -0.799 176.542 177.300 0.067 0.000 1.215 65 P CA -0.060 63.069 63.100 0.048 0.000 0.780 65 P CB 1.384 33.111 31.700 0.045 0.000 0.898 66 V N 3.547 123.507 119.914 0.076 0.000 2.483 66 V HA 0.206 4.326 4.120 0.000 0.000 0.297 66 V C -0.675 175.490 176.094 0.120 0.000 1.027 66 V CA -0.628 61.726 62.300 0.090 0.000 0.855 66 V CB 1.251 33.112 31.823 0.063 0.000 0.995 66 V HN 0.483 nan 8.190 nan 0.000 0.424 67 Y N 4.128 124.436 120.300 0.013 0.000 2.335 67 Y HA 0.623 5.173 4.550 0.000 0.000 0.339 67 Y C 0.095 176.006 175.900 0.018 0.000 0.987 67 Y CA -0.705 57.394 58.100 -0.002 0.000 1.140 67 Y CB 1.640 40.084 38.460 -0.027 0.000 1.173 67 Y HN 0.686 nan 8.280 nan 0.000 0.486 68 Q N 5.486 124.960 119.800 -0.544 0.000 2.349 68 Q HA 0.215 4.555 4.340 0.000 0.000 0.254 68 Q C -1.192 174.457 176.000 -0.584 0.000 0.980 68 Q CA -0.107 55.470 55.803 -0.377 0.000 0.924 68 Q CB 0.047 28.649 28.738 -0.226 0.000 1.209 68 Q HN 0.743 nan 8.270 nan 0.000 0.445 69 H N 2.779 121.651 119.070 -0.329 0.000 2.509 69 H HA 0.247 4.803 4.556 0.000 0.000 0.359 69 H C 0.353 175.623 175.328 -0.096 0.000 1.253 69 H CA 0.089 56.040 56.048 -0.162 0.000 1.373 69 H CB 1.352 31.157 29.762 0.071 0.000 1.555 69 H HN 0.779 nan 8.280 nan 0.000 0.586 70 K N 2.316 122.947 120.400 0.385 0.000 2.348 70 K HA 0.139 4.459 4.320 0.000 0.000 0.194 70 K C 0.902 177.500 176.600 -0.003 0.000 1.052 70 K CA 0.149 56.510 56.287 0.124 0.000 1.004 70 K CB 0.302 32.880 32.500 0.130 0.000 0.873 70 K HN 0.470 nan 8.250 nan 0.000 0.523 71 I N 2.054 122.514 120.570 -0.184 0.000 2.882 71 I HA 0.097 4.267 4.170 0.000 0.000 0.286 71 I C 0.407 176.434 176.117 -0.151 0.000 1.139 71 I CA -0.789 60.374 61.300 -0.228 0.000 1.379 71 I CB 0.775 38.538 38.000 -0.396 0.000 1.410 71 I HN 0.061 nan 8.210 nan 0.000 0.594 72 T N 1.656 116.154 114.554 -0.094 0.000 2.813 72 T HA 0.150 4.500 4.350 0.000 0.000 0.297 72 T C 1.081 175.751 174.700 -0.049 0.000 1.036 72 T CA -0.109 61.959 62.100 -0.053 0.000 1.044 72 T CB 1.214 70.063 68.868 -0.032 0.000 0.993 72 T HN 0.725 nan 8.240 nan 0.000 0.535 73 S N 0.477 116.168 115.700 -0.016 0.000 2.370 73 S HA -0.098 4.372 4.470 0.000 0.000 0.226 73 S C 1.796 176.398 174.600 0.003 0.000 1.033 73 S CA 1.046 59.250 58.200 0.006 0.000 1.011 73 S CB -0.617 62.601 63.200 0.030 0.000 0.852 73 S HN 0.612 nan 8.310 nan 0.000 0.457 74 L N 1.764 122.985 121.223 -0.003 0.000 2.093 74 L HA 0.006 4.346 4.340 0.000 0.000 0.208 74 L C 2.127 178.973 176.870 -0.040 0.000 1.085 74 L CA 1.650 56.484 54.840 -0.009 0.000 0.755 74 L CB -0.586 41.471 42.059 -0.003 0.000 0.904 74 L HN 0.252 nan 8.230 nan 0.000 0.435 75 E N -0.994 119.175 120.200 -0.051 0.000 2.072 75 E HA -0.241 4.109 4.350 0.000 0.000 0.191 75 E C 2.071 178.620 176.600 -0.084 0.000 0.985 75 E CA 1.243 57.601 56.400 -0.071 0.000 0.801 75 E CB -0.245 29.401 29.700 -0.089 0.000 0.750 75 E HN 0.331 nan 8.360 nan 0.000 0.452 76 L N 0.737 121.908 121.223 -0.086 0.000 2.083 76 L HA -0.059 4.282 4.340 0.000 0.000 0.209 76 L C 2.150 178.985 176.870 -0.059 0.000 1.083 76 L CA 2.111 56.909 54.840 -0.069 0.000 0.752 76 L CB -0.902 41.135 42.059 -0.037 0.000 0.899 76 L HN 0.091 nan 8.230 nan 0.000 0.433 77 G N -1.030 107.728 108.800 -0.069 0.000 2.440 77 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 77 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 77 G C 1.607 176.392 174.900 -0.191 0.000 1.154 77 G CA 0.863 45.873 45.100 -0.149 0.000 0.767 77 G HN 0.631 nan 8.290 nan 0.000 0.552 78 A N 0.034 122.773 122.820 -0.135 0.000 1.933 78 A HA 0.090 4.411 4.320 0.000 0.000 0.218 78 A C 2.576 180.105 177.584 -0.091 0.000 1.175 78 A CA 1.718 53.685 52.037 -0.116 0.000 0.628 78 A CB -0.590 18.361 19.000 -0.081 0.000 0.814 78 A HN 0.264 nan 8.150 nan 0.000 0.444 79 V N -0.955 118.917 119.914 -0.070 0.000 2.490 79 V HA -0.292 3.828 4.120 0.000 0.000 0.250 79 V C 2.276 178.342 176.094 -0.047 0.000 1.061 79 V CA 1.939 64.214 62.300 -0.042 0.000 1.064 79 V CB -0.813 31.001 31.823 -0.015 0.000 0.670 79 V HN 0.699 nan 8.190 nan 0.000 0.461 80 C N 0.492 119.749 119.300 -0.071 0.000 2.576 80 C HA 0.402 4.863 4.460 0.000 0.000 0.267 80 C C 1.917 176.845 174.990 -0.103 0.000 1.364 80 C CA 0.284 59.258 59.018 -0.075 0.000 1.723 80 C CB -1.258 26.435 27.740 -0.077 0.000 1.778 80 C HN 0.852 nan 8.230 nan 0.000 0.572 81 G N 1.008 109.737 108.800 -0.118 0.000 2.137 81 G HA2 -0.182 3.778 3.960 0.000 0.000 0.237 81 G HA3 -0.182 3.778 3.960 0.000 0.000 0.237 81 G C -0.250 174.539 174.900 -0.186 0.000 1.002 81 G CA 0.007 45.036 45.100 -0.118 0.000 0.702 81 G HN 0.443 nan 8.290 nan 0.000 0.515 82 K N -0.243 119.969 120.400 -0.313 0.000 2.203 82 K HA 0.554 4.874 4.320 0.000 0.000 0.251 82 K C -1.713 174.600 176.600 -0.478 0.000 0.944 82 K CA -2.076 53.871 56.287 -0.566 0.000 0.829 82 K CB 2.566 34.320 32.500 -1.244 0.000 1.125 82 K HN 0.041 nan 8.250 nan 0.000 0.430 83 P HA 0.054 nan 4.420 nan 0.000 0.255 83 P C -0.300 176.960 177.300 -0.066 0.000 1.248 83 P CA 0.178 63.188 63.100 -0.151 0.000 0.807 83 P CB 0.111 31.789 31.700 -0.036 0.000 1.150 84 F N -0.820 119.129 119.950 -0.002 0.000 2.523 84 F HA 0.845 5.372 4.527 0.000 0.000 0.329 84 F C -2.930 172.868 175.800 -0.002 0.000 1.061 84 F CA -4.038 53.962 58.000 -0.001 0.000 0.967 84 F CB -0.814 38.186 39.000 0.001 0.000 1.218 84 F HN -0.381 nan 8.300 nan 0.000 0.480 85 P HA 0.314 nan 4.420 nan 0.000 0.275 85 P C -1.118 176.337 177.300 0.258 0.000 1.227 85 P CA -0.328 62.880 63.100 0.180 0.000 0.781 85 P CB 1.350 33.121 31.700 0.118 0.000 0.906 86 V N 2.498 122.502 119.914 0.150 0.000 2.445 86 V HA 0.342 4.462 4.120 0.000 0.000 0.283 86 V C 0.908 177.053 176.094 0.086 0.000 1.014 86 V CA -0.290 62.099 62.300 0.148 0.000 0.852 86 V CB 1.015 32.916 31.823 0.131 0.000 1.021 86 V HN 0.646 nan 8.190 nan 0.000 0.435 87 A N 3.649 126.516 122.820 0.079 0.000 2.072 87 A HA 0.730 5.050 4.320 0.000 0.000 0.216 87 A C 1.035 178.658 177.584 0.065 0.000 1.156 87 A CA 1.119 53.192 52.037 0.060 0.000 0.701 87 A CB 0.187 19.220 19.000 0.054 0.000 0.816 87 A HN 1.299 nan 8.150 nan 0.000 0.458 88 A N -0.908 121.957 122.820 0.074 0.000 2.604 88 A HA 0.626 4.946 4.320 0.000 0.000 0.295 88 A C -1.225 176.404 177.584 0.074 0.000 1.067 88 A CA -0.471 51.612 52.037 0.078 0.000 0.683 88 A CB 0.748 19.796 19.000 0.079 0.000 1.281 88 A HN 1.159 nan 8.150 nan 0.000 0.407 89 L N -0.681 120.584 121.223 0.070 0.000 2.415 89 L HA 0.998 5.338 4.340 0.000 0.000 0.256 89 L C -1.274 175.614 176.870 0.030 0.000 1.010 89 L CA -0.878 53.989 54.840 0.045 0.000 0.826 89 L CB 1.784 43.871 42.059 0.047 0.000 1.405 89 L HN 0.761 nan 8.230 nan 0.000 0.410 90 L N 1.629 122.842 121.223 -0.017 0.000 2.376 90 L HA 0.729 5.069 4.340 0.000 0.000 0.275 90 L C -1.070 175.763 176.870 -0.062 0.000 0.987 90 L CA -0.452 54.370 54.840 -0.030 0.000 0.828 90 L CB 2.084 44.110 42.059 -0.056 0.000 1.249 90 L HN 0.532 nan 8.230 nan 0.000 0.409 91 V N 7.037 126.933 119.914 -0.029 0.000 2.405 91 V HA 0.137 4.257 4.120 0.000 0.000 0.264 91 V C 1.212 177.282 176.094 -0.041 0.000 1.048 91 V CA 0.052 62.331 62.300 -0.036 0.000 0.966 91 V CB 0.915 32.727 31.823 -0.018 0.000 1.015 91 V HN 0.825 nan 8.190 nan 0.000 0.477 92 L N 2.574 123.758 121.223 -0.065 0.000 2.202 92 L HA 0.281 4.621 4.340 0.000 0.000 0.205 92 L C 0.757 177.614 176.870 -0.021 0.000 1.083 92 L CA 0.916 55.728 54.840 -0.048 0.000 0.790 92 L CB 0.299 42.308 42.059 -0.083 0.000 0.942 92 L HN 0.634 nan 8.230 nan 0.000 0.452 93 D N -0.202 120.181 120.400 -0.027 0.000 2.890 93 D HA 0.010 4.650 4.640 0.000 0.000 0.233 93 D C 0.411 176.699 176.300 -0.020 0.000 1.306 93 D CA -0.103 53.887 54.000 -0.017 0.000 0.929 93 D CB 1.804 42.596 40.800 -0.013 0.000 1.512 93 D HN 0.119 nan 8.370 nan 0.000 0.568 94 E N 3.346 123.535 120.200 -0.017 0.000 2.409 94 E HA 0.002 4.352 4.350 0.000 0.000 0.198 94 E C 1.175 177.764 176.600 -0.019 0.000 1.024 94 E CA 0.889 57.276 56.400 -0.020 0.000 0.861 94 E CB -0.177 29.510 29.700 -0.021 0.000 0.788 94 E HN 0.747 nan 8.360 nan 0.000 0.521 95 G N 2.020 110.810 108.800 -0.016 0.000 2.622 95 G HA2 -0.365 3.595 3.960 0.000 0.000 0.307 95 G HA3 -0.365 3.595 3.960 0.000 0.000 0.307 95 G C 0.682 175.573 174.900 -0.014 0.000 1.226 95 G CA 0.657 45.749 45.100 -0.014 0.000 0.997 95 G HN 0.320 nan 8.290 nan 0.000 0.551 96 L N 1.311 122.525 121.223 -0.015 0.000 2.628 96 L HA 0.383 4.723 4.340 0.000 0.000 0.229 96 L C 1.610 178.469 176.870 -0.019 0.000 1.137 96 L CA 0.536 55.367 54.840 -0.015 0.000 0.909 96 L CB 0.232 42.283 42.059 -0.013 0.000 1.137 96 L HN 0.450 nan 8.230 nan 0.000 0.470 97 S N 1.270 116.956 115.700 -0.022 0.000 2.592 97 S HA 0.089 4.559 4.470 0.000 0.000 0.271 97 S C 1.047 175.628 174.600 -0.032 0.000 1.326 97 S CA -0.588 57.596 58.200 -0.028 0.000 1.024 97 S CB 0.585 63.767 63.200 -0.031 0.000 0.921 97 S HN 0.490 nan 8.310 nan 0.000 0.527 98 N N 3.665 122.342 118.700 -0.039 0.000 2.238 98 N HA 0.003 4.743 4.740 0.000 0.000 0.222 98 N C 1.042 176.516 175.510 -0.061 0.000 1.133 98 N CA -0.201 52.823 53.050 -0.043 0.000 0.854 98 N CB -0.363 38.100 38.487 -0.039 0.000 1.041 98 N HN 0.522 nan 8.380 nan 0.000 0.510 99 I N 1.147 121.677 120.570 -0.067 0.000 2.194 99 I HA -0.255 3.916 4.170 0.000 0.000 0.246 99 I C 1.920 177.975 176.117 -0.103 0.000 1.093 99 I CA 1.409 62.650 61.300 -0.099 0.000 1.355 99 I CB -0.083 37.865 38.000 -0.086 0.000 1.046 99 I HN 0.037 nan 8.210 nan 0.000 0.413 100 M N -0.357 119.203 119.600 -0.067 0.000 2.108 100 M HA -0.205 4.276 4.480 0.000 0.000 0.261 100 M C 2.185 178.451 176.300 -0.056 0.000 1.066 100 M CA 1.664 56.933 55.300 -0.053 0.000 1.107 100 M CB -1.539 31.042 32.600 -0.032 0.000 1.356 100 M HN 0.199 nan 8.290 nan 0.000 0.406 101 E N 0.498 120.665 120.200 -0.054 0.000 2.072 101 E HA -0.028 4.322 4.350 0.000 0.000 0.191 101 E C 2.228 178.789 176.600 -0.065 0.000 0.985 101 E CA 0.848 57.219 56.400 -0.048 0.000 0.801 101 E CB -0.534 29.142 29.700 -0.039 0.000 0.750 101 E HN 0.430 nan 8.360 nan 0.000 0.452 102 L N -0.114 121.054 121.223 -0.093 0.000 2.017 102 L HA -0.182 4.158 4.340 0.000 0.000 0.208 102 L C 2.276 179.054 176.870 -0.154 0.000 1.073 102 L CA 0.901 55.667 54.840 -0.124 0.000 0.745 102 L CB -0.571 41.389 42.059 -0.165 0.000 0.894 102 L HN 0.067 nan 8.230 nan 0.000 0.432 103 V N -0.018 119.778 119.914 -0.196 0.000 2.392 103 V HA -0.320 3.800 4.120 0.000 0.000 0.249 103 V C 2.431 178.497 176.094 -0.047 0.000 1.059 103 V CA 1.975 64.166 62.300 -0.182 0.000 1.051 103 V CB -0.541 31.189 31.823 -0.155 0.000 0.658 103 V HN 0.514 nan 8.190 nan 0.000 0.455 104 E N -0.048 120.129 120.200 -0.039 0.000 2.273 104 E HA -0.184 4.166 4.350 0.000 0.000 0.198 104 E C 0.799 177.397 176.600 -0.004 0.000 1.002 104 E CA 0.690 57.084 56.400 -0.011 0.000 0.828 104 E CB 0.090 29.781 29.700 -0.015 0.000 0.747 104 E HN 0.587 nan 8.360 nan 0.000 0.491 105 K N 0.000 120.389 120.400 -0.019 0.000 2.780 105 K HA 0.000 4.320 4.320 0.000 0.000 0.191 105 K CA 0.000 56.282 56.287 -0.007 0.000 0.838 105 K CB 0.000 32.516 32.500 0.027 0.000 1.064 105 K HN 0.000 nan 8.250 nan 0.000 0.543