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 2wwm_1_T DATA FIRST_RESID 0 DATA SEQUENCE SRGIPPKIEA LPSDISIDEG KVLTVACAFT GEPTPEVTWS CGGRKIHSQE DATA SEQUENCE QGRFHIENTD DLTTLIIMDV QKQDGGLYTL SLGNEFGSDS ATVNIHIR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.572 174.600 -0.047 0.000 1.055 0 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 0 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 1 R N -0.026 120.424 120.500 -0.084 0.000 2.740 1 R HA 0.722 5.104 4.340 0.071 0.000 0.282 1 R C 0.569 176.709 176.300 -0.267 0.000 0.969 1 R CA -0.591 55.406 56.100 -0.171 0.000 0.918 1 R CB 1.934 32.141 30.300 -0.155 0.000 1.175 1 R HN 0.936 nan 8.270 nan 0.000 0.464 2 G N 2.112 110.553 108.800 -0.600 0.000 2.594 2 G HA2 0.360 4.363 3.960 0.071 0.000 0.243 2 G HA3 0.360 4.363 3.960 0.071 0.000 0.243 2 G C -0.248 174.338 174.900 -0.522 0.000 1.229 2 G CA -0.323 44.225 45.100 -0.921 0.000 0.843 2 G HN 0.416 nan 8.290 nan 0.000 0.578 3 I N 2.278 122.717 120.570 -0.219 0.000 2.478 3 I HA 0.253 4.466 4.170 0.071 0.000 0.287 3 I C -2.286 173.865 176.117 0.056 0.000 1.042 3 I CA -2.219 59.037 61.300 -0.073 0.000 1.067 3 I CB 2.927 40.914 38.000 -0.021 0.000 1.233 3 I HN 0.286 nan 8.210 nan 0.000 0.431 4 P HA 0.165 nan 4.420 nan 0.000 0.269 4 P C -2.531 174.816 177.300 0.078 0.000 1.209 4 P CA -1.333 61.835 63.100 0.113 0.000 0.776 4 P CB -0.382 31.367 31.700 0.082 0.000 0.876 5 P HA 0.162 nan 4.420 nan 0.000 0.268 5 P C -0.593 176.727 177.300 0.034 0.000 1.205 5 P CA 0.244 63.370 63.100 0.044 0.000 0.771 5 P CB 0.283 31.969 31.700 -0.024 0.000 0.858 6 K N 3.338 123.775 120.400 0.063 0.000 2.601 6 K HA 0.405 4.768 4.320 0.071 0.000 0.249 6 K C -0.830 175.822 176.600 0.087 0.000 0.966 6 K CA -0.475 55.843 56.287 0.053 0.000 0.827 6 K CB 0.378 32.907 32.500 0.049 0.000 1.178 6 K HN 0.292 nan 8.250 nan 0.000 0.437 7 I N 4.122 124.722 120.570 0.050 0.000 2.533 7 I HA 0.074 4.287 4.170 0.071 0.000 0.284 7 I C 0.784 176.942 176.117 0.069 0.000 1.109 7 I CA 0.066 61.409 61.300 0.071 0.000 1.412 7 I CB 0.762 38.763 38.000 0.002 0.000 1.396 7 I HN 0.597 nan 8.210 nan 0.000 0.543 8 E N 4.276 124.531 120.200 0.091 0.000 2.602 8 E HA 0.492 4.885 4.350 0.071 0.000 0.255 8 E C 0.099 176.734 176.600 0.058 0.000 1.268 8 E CA -0.992 55.444 56.400 0.061 0.000 1.007 8 E CB 0.555 30.285 29.700 0.051 0.000 1.208 8 E HN 0.711 nan 8.360 nan 0.000 0.584 9 A N 0.945 123.793 122.820 0.047 0.000 2.615 9 A HA -0.007 4.356 4.320 0.071 0.000 0.240 9 A C -0.533 177.090 177.584 0.065 0.000 1.003 9 A CA 0.530 52.596 52.037 0.048 0.000 0.778 9 A CB -0.342 18.683 19.000 0.041 0.000 0.907 9 A HN 0.307 nan 8.150 nan 0.000 0.507 10 L N 4.895 126.156 121.223 0.063 0.000 2.386 10 L HA 0.713 5.096 4.340 0.071 0.000 0.271 10 L C -2.299 174.617 176.870 0.076 0.000 0.993 10 L CA -1.665 53.226 54.840 0.085 0.000 0.819 10 L CB 1.661 43.769 42.059 0.081 0.000 1.294 10 L HN 0.523 nan 8.230 nan 0.000 0.414 11 P HA 0.293 nan 4.420 nan 0.000 0.269 11 P C 0.047 177.393 177.300 0.076 0.000 1.215 11 P CA -0.161 62.982 63.100 0.071 0.000 0.780 11 P CB 0.784 32.526 31.700 0.070 0.000 0.898 12 S N -0.552 115.190 115.700 0.070 0.000 2.371 12 S HA -0.000 4.513 4.470 0.071 0.000 0.221 12 S C 0.003 174.660 174.600 0.095 0.000 1.036 12 S CA 1.046 59.291 58.200 0.075 0.000 0.965 12 S CB -0.203 63.036 63.200 0.065 0.000 0.845 12 S HN 0.607 nan 8.310 nan 0.000 0.475 13 D N -0.166 120.300 120.400 0.109 0.000 2.780 13 D HA 0.587 5.270 4.640 0.071 0.000 0.242 13 D C -0.744 175.642 176.300 0.144 0.000 1.135 13 D CA -0.449 53.652 54.000 0.169 0.000 0.859 13 D CB 1.907 42.850 40.800 0.239 0.000 1.530 13 D HN 0.273 nan 8.370 nan 0.000 0.493 14 I N -1.999 118.666 120.570 0.159 0.000 2.865 14 I HA 0.803 5.016 4.170 0.071 0.000 0.302 14 I C -1.114 175.098 176.117 0.158 0.000 1.140 14 I CA -0.628 60.738 61.300 0.111 0.000 1.021 14 I CB 2.364 40.385 38.000 0.035 0.000 1.233 14 I HN 0.156 nan 8.210 nan 0.000 0.427 15 S N 4.442 120.200 115.700 0.097 0.000 2.568 15 S HA 0.849 5.362 4.470 0.071 0.000 0.293 15 S C -0.895 173.723 174.600 0.031 0.000 1.089 15 S CA -0.530 57.726 58.200 0.093 0.000 0.945 15 S CB 2.112 65.349 63.200 0.062 0.000 1.077 15 S HN 0.631 nan 8.310 nan 0.000 0.485 16 I N 1.543 122.129 120.570 0.025 0.000 2.775 16 I HA 0.387 4.600 4.170 0.071 0.000 0.295 16 I C -1.790 174.328 176.117 0.002 0.000 1.287 16 I CA -0.475 60.822 61.300 -0.005 0.000 1.029 16 I CB 2.083 40.061 38.000 -0.036 0.000 1.282 16 I HN 0.449 nan 8.210 nan 0.000 0.426 17 D N 5.239 125.635 120.400 -0.007 0.000 2.345 17 D HA 0.154 4.837 4.640 0.071 0.000 0.247 17 D C -0.213 176.082 176.300 -0.009 0.000 1.108 17 D CA -0.029 53.968 54.000 -0.004 0.000 0.894 17 D CB 0.820 41.615 40.800 -0.007 0.000 1.203 17 D HN 0.501 nan 8.370 nan 0.000 0.430 18 E N 0.212 120.411 120.200 -0.001 0.000 2.442 18 E HA 0.171 4.564 4.350 0.071 0.000 0.262 18 E C 1.008 177.602 176.600 -0.010 0.000 1.004 18 E CA 0.580 56.978 56.400 -0.003 0.000 0.928 18 E CB 0.206 29.910 29.700 0.006 0.000 0.937 18 E HN 0.637 nan 8.360 nan 0.000 0.446 19 G N 3.349 112.139 108.800 -0.016 0.000 2.179 19 G HA2 -0.231 3.771 3.960 0.071 0.000 0.260 19 G HA3 -0.231 3.771 3.960 0.071 0.000 0.260 19 G C -0.002 174.880 174.900 -0.030 0.000 0.977 19 G CA 0.507 45.595 45.100 -0.020 0.000 0.641 19 G HN 0.452 nan 8.290 nan 0.000 0.533 20 K N -0.031 120.347 120.400 -0.037 0.000 2.168 20 K HA 0.725 5.088 4.320 0.071 0.000 0.239 20 K C 0.350 176.911 176.600 -0.065 0.000 0.999 20 K CA -0.837 55.423 56.287 -0.044 0.000 0.900 20 K CB 1.646 34.123 32.500 -0.038 0.000 1.111 20 K HN 0.121 nan 8.250 nan 0.000 0.452 21 V N 2.008 121.881 119.914 -0.067 0.000 2.465 21 V HA 0.209 4.371 4.120 0.071 0.000 0.279 21 V C -0.222 175.816 176.094 -0.093 0.000 1.045 21 V CA -0.802 61.446 62.300 -0.088 0.000 0.938 21 V CB 1.087 32.864 31.823 -0.077 0.000 0.986 21 V HN 0.471 nan 8.190 nan 0.000 0.467 22 L N 5.127 126.274 121.223 -0.126 0.000 2.322 22 L HA 0.739 5.122 4.340 0.071 0.000 0.281 22 L C -0.046 176.736 176.870 -0.147 0.000 1.014 22 L CA 0.528 55.289 54.840 -0.132 0.000 0.815 22 L CB 2.063 44.025 42.059 -0.162 0.000 1.247 22 L HN 0.708 nan 8.230 nan 0.000 0.421 23 T N 4.359 118.842 114.554 -0.117 0.000 2.824 23 T HA 0.608 5.001 4.350 0.071 0.000 0.282 23 T C -1.338 173.302 174.700 -0.100 0.000 0.993 23 T CA -0.412 61.619 62.100 -0.115 0.000 0.967 23 T CB 1.702 70.525 68.868 -0.075 0.000 0.960 23 T HN 0.489 nan 8.240 nan 0.000 0.441 24 V N 2.654 122.494 119.914 -0.123 0.000 2.525 24 V HA 0.855 5.018 4.120 0.071 0.000 0.299 24 V C -0.887 175.219 176.094 0.020 0.000 1.034 24 V CA -0.563 61.705 62.300 -0.053 0.000 0.863 24 V CB 1.181 32.964 31.823 -0.067 0.000 0.999 24 V HN 1.112 nan 8.190 nan 0.000 0.423 25 A N 5.388 128.256 122.820 0.080 0.000 2.340 25 A HA 0.878 5.241 4.320 0.071 0.000 0.331 25 A C -0.707 176.986 177.584 0.182 0.000 1.140 25 A CA -0.413 51.700 52.037 0.128 0.000 0.801 25 A CB 1.579 20.622 19.000 0.072 0.000 1.234 25 A HN 1.348 nan 8.150 nan 0.000 0.469 26 C N 1.793 121.237 119.300 0.239 0.000 2.642 26 C HA 0.749 5.252 4.460 0.071 0.000 0.344 26 C C 0.376 175.493 174.990 0.212 0.000 1.110 26 C CA 0.140 59.295 59.018 0.229 0.000 1.298 26 C CB 0.278 28.187 27.740 0.282 0.000 1.827 26 C HN 1.350 nan 8.230 nan 0.000 0.467 27 A N 4.223 127.109 122.820 0.111 0.000 2.286 27 A HA 0.979 5.342 4.320 0.071 0.000 0.286 27 A C -0.707 176.940 177.584 0.105 0.000 1.097 27 A CA -0.183 51.843 52.037 -0.018 0.000 0.821 27 A CB 0.422 19.394 19.000 -0.046 0.000 1.076 27 A HN 1.547 nan 8.150 nan 0.000 0.490 28 F N -1.633 118.329 119.950 0.019 0.000 2.741 28 F HA 0.745 5.305 4.527 0.055 0.000 0.311 28 F C -0.223 175.583 175.800 0.011 0.000 1.149 28 F CA -0.329 57.676 58.000 0.007 0.000 0.930 28 F CB 1.065 40.062 39.000 -0.004 0.000 1.312 28 F HN 0.737 nan 8.300 nan 0.000 0.450 29 T N -1.593 113.124 114.554 0.272 0.000 2.888 29 T HA 0.973 5.366 4.350 0.071 0.000 0.288 29 T C -0.312 174.523 174.700 0.225 0.000 1.063 29 T CA -0.714 61.492 62.100 0.177 0.000 1.010 29 T CB 1.383 70.300 68.868 0.082 0.000 1.214 29 T HN 2.329 nan 8.240 nan 0.000 0.533 30 G N 0.264 109.157 108.800 0.156 0.000 2.306 30 G HA2 0.418 4.421 3.960 0.071 0.000 0.340 30 G HA3 0.418 4.421 3.960 0.071 0.000 0.340 30 G C -1.989 172.990 174.900 0.133 0.000 1.630 30 G CA -0.893 44.288 45.100 0.135 0.000 0.937 30 G HN 0.746 nan 8.290 nan 0.000 0.693 31 E N 1.636 121.913 120.200 0.128 0.000 2.274 31 E HA 0.415 4.808 4.350 0.071 0.000 0.269 31 E C -2.672 174.074 176.600 0.243 0.000 0.891 31 E CA -1.487 54.991 56.400 0.131 0.000 0.784 31 E CB 3.083 32.821 29.700 0.063 0.000 1.225 31 E HN 0.310 nan 8.360 nan 0.000 0.412 32 P HA 0.018 nan 4.420 nan 0.000 0.271 32 P C -0.144 177.231 177.300 0.124 0.000 1.233 32 P CA -0.193 62.994 63.100 0.144 0.000 0.789 32 P CB 0.323 32.090 31.700 0.111 0.000 0.951 33 T N 3.342 117.964 114.554 0.112 0.000 2.800 33 T HA 0.082 4.475 4.350 0.071 0.000 0.283 33 T C -2.021 172.737 174.700 0.097 0.000 0.999 33 T CA -0.104 62.079 62.100 0.138 0.000 1.176 33 T CB -0.949 68.002 68.868 0.138 0.000 0.973 33 T HN 0.340 nan 8.240 nan 0.000 0.519 34 P HA 0.213 nan 4.420 nan 0.000 0.275 34 P C -0.128 177.114 177.300 -0.097 0.000 1.228 34 P CA -0.508 62.563 63.100 -0.048 0.000 0.786 34 P CB 0.525 32.130 31.700 -0.158 0.000 0.927 35 E N 1.476 121.619 120.200 -0.095 0.000 2.316 35 E HA 0.224 4.617 4.350 0.071 0.000 0.275 35 E C -0.951 175.552 176.600 -0.162 0.000 1.029 35 E CA -0.502 55.845 56.400 -0.088 0.000 0.871 35 E CB 0.479 30.143 29.700 -0.060 0.000 1.022 35 E HN 0.100 nan 8.360 nan 0.000 0.418 36 V N 4.328 124.159 119.914 -0.138 0.000 2.427 36 V HA 0.283 4.446 4.120 0.071 0.000 0.286 36 V C -0.176 175.854 176.094 -0.107 0.000 1.034 36 V CA -0.456 61.729 62.300 -0.192 0.000 0.893 36 V CB 1.803 33.550 31.823 -0.126 0.000 0.982 36 V HN 0.740 nan 8.190 nan 0.000 0.452 37 T N 4.187 118.632 114.554 -0.181 0.000 2.809 37 T HA 0.434 4.827 4.350 0.071 0.000 0.284 37 T C -0.961 173.645 174.700 -0.157 0.000 0.992 37 T CA -0.303 61.734 62.100 -0.105 0.000 0.957 37 T CB 0.776 69.578 68.868 -0.109 0.000 0.942 37 T HN 0.573 nan 8.240 nan 0.000 0.439 38 W N 2.676 123.953 121.300 -0.039 0.000 2.469 38 W HA 0.585 5.253 4.660 0.012 0.000 0.320 38 W C 0.449 176.939 176.519 -0.047 0.000 1.086 38 W CA -0.336 57.011 57.345 0.003 0.000 1.211 38 W CB 1.386 30.888 29.460 0.070 0.000 1.298 38 W HN 0.701 nan 8.180 nan 0.000 0.525 39 S N 1.729 117.556 115.700 0.212 0.000 2.564 39 S HA 0.666 5.179 4.470 0.071 0.000 0.274 39 S C -1.453 173.090 174.600 -0.094 0.000 1.124 39 S CA -1.002 57.203 58.200 0.010 0.000 0.869 39 S CB 1.632 64.798 63.200 -0.057 0.000 1.105 39 S HN 0.607 nan 8.310 nan 0.000 0.472 40 C N 1.921 121.049 119.300 -0.288 0.000 2.364 40 C HA 0.810 5.313 4.460 0.071 0.000 0.324 40 C C 1.279 176.091 174.990 -0.296 0.000 1.234 40 C CA 1.025 59.723 59.018 -0.533 0.000 1.417 40 C CB -0.255 26.888 27.740 -0.995 0.000 2.101 40 C HN 2.322 nan 8.230 nan 0.000 0.466 41 G N 4.074 112.747 108.800 -0.211 0.000 2.273 41 G HA2 0.156 4.159 3.960 0.071 0.000 0.280 41 G HA3 0.156 4.159 3.960 0.071 0.000 0.280 41 G C 1.254 176.094 174.900 -0.100 0.000 1.047 41 G CA 1.190 46.214 45.100 -0.127 0.000 0.869 41 G HN 2.785 nan 8.290 nan 0.000 0.502 42 G N -1.716 107.026 108.800 -0.096 0.000 2.184 42 G HA2 -0.272 3.731 3.960 0.071 0.000 0.264 42 G HA3 -0.272 3.731 3.960 0.071 0.000 0.264 42 G C 0.337 175.188 174.900 -0.082 0.000 0.975 42 G CA 0.973 46.027 45.100 -0.076 0.000 0.642 42 G HN 1.165 nan 8.290 nan 0.000 0.536 43 R N 0.244 120.680 120.500 -0.108 0.000 2.437 43 R HA 0.473 4.856 4.340 0.071 0.000 0.310 43 R C 0.351 176.562 176.300 -0.149 0.000 0.955 43 R CA -0.793 55.242 56.100 -0.108 0.000 0.851 43 R CB 1.613 31.853 30.300 -0.101 0.000 1.161 43 R HN 0.262 nan 8.270 nan 0.000 0.446 44 K N 3.108 123.409 120.400 -0.166 0.000 2.485 44 K HA 0.015 4.378 4.320 0.071 0.000 0.277 44 K C -0.132 176.239 176.600 -0.381 0.000 0.990 44 K CA 0.011 56.145 56.287 -0.254 0.000 0.994 44 K CB 0.522 32.828 32.500 -0.324 0.000 0.906 44 K HN 0.389 nan 8.250 nan 0.000 0.488 45 I N 5.184 125.593 120.570 -0.268 0.000 2.342 45 I HA 0.100 4.313 4.170 0.071 0.000 0.291 45 I C 0.188 176.117 176.117 -0.314 0.000 1.010 45 I CA -0.261 60.880 61.300 -0.265 0.000 1.308 45 I CB 0.882 38.861 38.000 -0.035 0.000 1.400 45 I HN 0.617 nan 8.210 nan 0.000 0.488 46 H N 3.862 122.882 119.070 -0.083 0.000 2.556 46 H HA 0.132 4.733 4.556 0.074 0.000 0.310 46 H C 0.177 175.493 175.328 -0.020 0.000 1.057 46 H CA -0.325 55.702 56.048 -0.035 0.000 1.264 46 H CB 1.626 31.358 29.762 -0.051 0.000 1.404 46 H HN 0.460 nan 8.280 nan 0.000 0.462 47 S N 4.223 119.991 115.700 0.115 0.000 2.503 47 S HA 0.036 4.549 4.470 0.071 0.000 0.317 47 S C 0.061 174.698 174.600 0.063 0.000 1.162 47 S CA -0.423 57.823 58.200 0.077 0.000 1.124 47 S CB -0.349 62.915 63.200 0.106 0.000 1.207 47 S HN 0.526 nan 8.310 nan 0.000 0.538 48 Q N 3.187 122.990 119.800 0.004 0.000 2.290 48 Q HA 0.252 4.635 4.340 0.071 0.000 0.259 48 Q C 0.724 176.743 176.000 0.032 0.000 0.941 48 Q CA -0.421 55.393 55.803 0.018 0.000 0.912 48 Q CB 1.324 30.069 28.738 0.011 0.000 1.244 48 Q HN 0.663 nan 8.270 nan 0.000 0.441 49 E N 1.529 121.795 120.200 0.110 0.000 2.265 49 E HA -0.190 4.203 4.350 0.071 0.000 0.196 49 E C -0.107 176.603 176.600 0.183 0.000 0.996 49 E CA 0.996 57.509 56.400 0.189 0.000 0.832 49 E CB 0.318 30.091 29.700 0.122 0.000 0.756 49 E HN 0.477 nan 8.360 nan 0.000 0.491 50 Q N -0.108 119.755 119.800 0.106 0.000 2.916 50 Q HA 0.371 4.754 4.340 0.071 0.000 0.314 50 Q C -0.261 175.782 176.000 0.071 0.000 1.194 50 Q CA -0.512 55.342 55.803 0.086 0.000 1.079 50 Q CB 1.519 30.289 28.738 0.053 0.000 1.322 50 Q HN 0.132 nan 8.270 nan 0.000 0.500 51 G N -0.307 108.547 108.800 0.090 0.000 2.427 51 G HA2 0.157 4.160 3.960 0.071 0.000 0.306 51 G HA3 0.157 4.160 3.960 0.071 0.000 0.306 51 G C -0.442 174.487 174.900 0.049 0.000 1.280 51 G CA -0.704 44.428 45.100 0.054 0.000 0.837 51 G HN 0.273 nan 8.290 nan 0.000 0.482 52 R N -1.181 119.344 120.500 0.043 0.000 2.265 52 R HA 0.269 4.652 4.340 0.071 0.000 0.194 52 R C -0.257 175.881 176.300 -0.271 0.000 0.931 52 R CA 0.334 56.413 56.100 -0.035 0.000 1.032 52 R CB 0.266 30.511 30.300 -0.091 0.000 0.980 52 R HN 0.254 nan 8.270 nan 0.000 0.497 53 F N 1.263 121.009 119.950 -0.339 0.000 2.415 53 F HA 0.341 4.909 4.527 0.068 0.000 0.348 53 F C 0.443 175.892 175.800 -0.584 0.000 1.119 53 F CA -0.556 57.267 58.000 -0.294 0.000 1.069 53 F CB 1.028 39.943 39.000 -0.142 0.000 1.124 53 F HN -0.099 nan 8.300 nan 0.000 0.472 54 H N 4.718 123.834 119.070 0.077 0.000 2.759 54 H HA 0.520 5.117 4.556 0.067 0.000 0.354 54 H C -0.934 174.395 175.328 0.002 0.000 1.074 54 H CA -0.620 55.453 56.048 0.042 0.000 1.226 54 H CB 2.519 32.283 29.762 0.005 0.000 1.648 54 H HN 0.473 nan 8.280 nan 0.000 0.529 55 I N 2.656 123.304 120.570 0.131 0.000 2.436 55 I HA 0.190 4.403 4.170 0.071 0.000 0.289 55 I C -0.263 175.933 176.117 0.132 0.000 1.010 55 I CA -0.391 60.969 61.300 0.100 0.000 1.098 55 I CB 2.023 40.107 38.000 0.140 0.000 1.266 55 I HN 0.421 nan 8.210 nan 0.000 0.434 56 E N 5.956 126.232 120.200 0.126 0.000 2.165 56 E HA 0.410 4.803 4.350 0.071 0.000 0.266 56 E C -1.197 175.501 176.600 0.164 0.000 0.889 56 E CA -0.883 55.590 56.400 0.123 0.000 0.756 56 E CB 1.622 31.372 29.700 0.083 0.000 1.131 56 E HN 0.415 nan 8.360 nan 0.000 0.411 57 N N 2.089 120.890 118.700 0.169 0.000 2.342 57 N HA 0.292 5.075 4.740 0.071 0.000 0.293 57 N C -0.343 175.269 175.510 0.170 0.000 1.026 57 N CA -0.315 52.866 53.050 0.219 0.000 0.857 57 N CB 2.077 40.700 38.487 0.226 0.000 1.256 57 N HN 0.558 nan 8.380 nan 0.000 0.484 58 T N -2.127 112.524 114.554 0.162 0.000 2.735 58 T HA 0.336 4.729 4.350 0.071 0.000 0.262 58 T C 0.519 175.284 174.700 0.107 0.000 0.955 58 T CA -0.334 61.820 62.100 0.090 0.000 1.022 58 T CB 0.710 69.590 68.868 0.019 0.000 1.455 58 T HN 0.084 nan 8.240 nan 0.000 0.583 59 D N 1.096 121.515 120.400 0.032 0.000 2.178 59 D HA 0.027 4.710 4.640 0.071 0.000 0.201 59 D C 0.853 177.085 176.300 -0.112 0.000 0.980 59 D CA 1.703 55.725 54.000 0.037 0.000 0.842 59 D CB -0.207 40.599 40.800 0.010 0.000 0.948 59 D HN 0.853 nan 8.370 nan 0.000 0.472 60 D N -1.515 118.637 120.400 -0.412 0.000 2.636 60 D HA 0.240 4.923 4.640 0.071 0.000 0.270 60 D C -0.345 175.273 176.300 -1.135 0.000 1.430 60 D CA -0.469 52.999 54.000 -0.887 0.000 0.796 60 D CB 0.043 40.609 40.800 -0.391 0.000 1.117 60 D HN -0.033 nan 8.370 nan 0.000 0.480 61 L N 0.029 120.733 121.223 -0.864 0.000 2.549 61 L HA 0.634 5.017 4.340 0.071 0.000 0.259 61 L C -1.515 175.479 176.870 0.207 0.000 0.934 61 L CA -0.164 54.518 54.840 -0.264 0.000 0.865 61 L CB 2.461 44.455 42.059 -0.109 0.000 1.352 61 L HN 0.003 nan 8.230 nan 0.000 0.410 62 T N 2.316 117.124 114.554 0.424 0.000 2.841 62 T HA 0.826 5.219 4.350 0.071 0.000 0.283 62 T C -0.975 173.943 174.700 0.364 0.000 1.000 62 T CA -0.134 62.252 62.100 0.475 0.000 0.977 62 T CB 0.997 70.237 68.868 0.620 0.000 0.979 62 T HN 0.680 nan 8.240 nan 0.000 0.446 63 T N 5.084 119.788 114.554 0.249 0.000 2.841 63 T HA 0.540 4.933 4.350 0.071 0.000 0.285 63 T C -1.096 173.584 174.700 -0.034 0.000 0.991 63 T CA -0.583 61.582 62.100 0.107 0.000 0.966 63 T CB 1.229 70.130 68.868 0.055 0.000 0.962 63 T HN 0.514 nan 8.240 nan 0.000 0.438 64 L N 4.913 125.976 121.223 -0.266 0.000 2.272 64 L HA 0.650 5.033 4.340 0.071 0.000 0.289 64 L C -1.126 175.564 176.870 -0.299 0.000 1.032 64 L CA -0.520 54.019 54.840 -0.501 0.000 0.810 64 L CB 0.353 41.711 42.059 -1.169 0.000 1.205 64 L HN 0.631 nan 8.230 nan 0.000 0.422 65 I N 6.762 127.224 120.570 -0.180 0.000 2.389 65 I HA 0.379 4.592 4.170 0.071 0.000 0.288 65 I C -0.641 175.373 176.117 -0.171 0.000 0.999 65 I CA -0.481 60.739 61.300 -0.133 0.000 1.129 65 I CB 1.526 39.495 38.000 -0.051 0.000 1.288 65 I HN 0.499 nan 8.210 nan 0.000 0.444 66 I N 6.559 126.963 120.570 -0.277 0.000 2.354 66 I HA 0.386 4.598 4.170 0.071 0.000 0.286 66 I C -0.027 175.912 176.117 -0.296 0.000 1.007 66 I CA -0.395 60.629 61.300 -0.460 0.000 1.167 66 I CB 1.197 38.849 38.000 -0.580 0.000 1.320 66 I HN 0.453 nan 8.210 nan 0.000 0.458 67 M N 4.117 123.578 119.600 -0.232 0.000 2.288 67 M HA 0.192 4.715 4.480 0.071 0.000 0.334 67 M C 0.335 176.553 176.300 -0.136 0.000 1.150 67 M CA -0.117 55.106 55.300 -0.129 0.000 1.118 67 M CB 0.390 32.966 32.600 -0.041 0.000 1.501 67 M HN 0.557 nan 8.290 nan 0.000 0.462 68 D N 1.395 121.744 120.400 -0.085 0.000 2.803 68 D HA -0.135 4.548 4.640 0.071 0.000 0.233 68 D C -1.186 175.071 176.300 -0.071 0.000 1.182 68 D CA 0.174 54.138 54.000 -0.059 0.000 0.726 68 D CB -0.547 40.233 40.800 -0.034 0.000 0.987 68 D HN 0.323 nan 8.370 nan 0.000 0.412 69 V N 2.611 122.475 119.914 -0.084 0.000 2.540 69 V HA 0.002 4.165 4.120 0.071 0.000 0.297 69 V C 1.023 177.102 176.094 -0.025 0.000 1.024 69 V CA 0.350 62.601 62.300 -0.080 0.000 1.105 69 V CB 1.154 32.929 31.823 -0.081 0.000 0.938 69 V HN 0.293 nan 8.190 nan 0.000 0.482 70 Q N 3.457 123.260 119.800 0.005 0.000 2.215 70 Q HA 0.306 4.689 4.340 0.071 0.000 0.256 70 Q C 0.895 176.924 176.000 0.049 0.000 0.972 70 Q CA -0.882 54.941 55.803 0.033 0.000 0.889 70 Q CB 1.278 30.049 28.738 0.055 0.000 1.281 70 Q HN 0.557 nan 8.270 nan 0.000 0.456 71 K N 1.325 121.752 120.400 0.045 0.000 2.211 71 K HA -0.170 4.192 4.320 0.071 0.000 0.204 71 K C 1.574 178.214 176.600 0.066 0.000 1.047 71 K CA 1.576 57.893 56.287 0.051 0.000 0.935 71 K CB 0.267 32.791 32.500 0.041 0.000 0.728 71 K HN 0.501 nan 8.250 nan 0.000 0.452 72 Q N -0.606 119.238 119.800 0.072 0.000 2.403 72 Q HA -0.047 4.335 4.340 0.071 0.000 0.203 72 Q C 0.217 176.290 176.000 0.121 0.000 0.932 72 Q CA 0.883 56.733 55.803 0.079 0.000 0.945 72 Q CB 0.251 29.028 28.738 0.064 0.000 1.045 72 Q HN 0.259 nan 8.270 nan 0.000 0.511 73 D N 1.770 122.267 120.400 0.162 0.000 2.277 73 D HA 0.042 4.725 4.640 0.071 0.000 0.208 73 D C 0.779 177.259 176.300 0.300 0.000 0.962 73 D CA 0.858 55.023 54.000 0.275 0.000 0.865 73 D CB -0.226 40.717 40.800 0.239 0.000 0.939 73 D HN 0.403 nan 8.370 nan 0.000 0.510 74 G N -0.576 108.335 108.800 0.185 0.000 2.554 74 G HA2 0.435 4.438 3.960 0.071 0.000 0.238 74 G HA3 0.435 4.438 3.960 0.071 0.000 0.238 74 G C 0.515 175.514 174.900 0.166 0.000 1.259 74 G CA 0.445 45.646 45.100 0.168 0.000 0.843 74 G HN 0.387 nan 8.290 nan 0.000 0.582 75 G N -0.669 108.227 108.800 0.160 0.000 2.350 75 G HA2 0.375 4.378 3.960 0.071 0.000 0.282 75 G HA3 0.375 4.378 3.960 0.071 0.000 0.282 75 G C -1.759 173.221 174.900 0.133 0.000 1.314 75 G CA -0.808 44.338 45.100 0.077 0.000 0.915 75 G HN 1.014 nan 8.290 nan 0.000 0.499 76 L N 0.779 122.027 121.223 0.043 0.000 2.262 76 L HA 0.726 5.109 4.340 0.071 0.000 0.288 76 L C -1.076 175.843 176.870 0.082 0.000 1.035 76 L CA -0.687 54.205 54.840 0.087 0.000 0.820 76 L CB 0.555 42.629 42.059 0.026 0.000 1.204 76 L HN 0.479 nan 8.230 nan 0.000 0.424 77 Y N 2.392 122.737 120.300 0.075 0.000 2.342 77 Y HA 0.534 5.136 4.550 0.088 0.000 0.334 77 Y C 0.521 176.509 175.900 0.147 0.000 1.067 77 Y CA -0.574 57.619 58.100 0.155 0.000 1.128 77 Y CB 1.824 40.436 38.460 0.252 0.000 1.200 77 Y HN 0.429 nan 8.280 nan 0.000 0.464 78 T N 5.086 119.764 114.554 0.207 0.000 2.792 78 T HA 0.364 4.756 4.350 0.071 0.000 0.280 78 T C -1.198 173.425 174.700 -0.128 0.000 0.990 78 T CA -0.566 61.556 62.100 0.036 0.000 0.960 78 T CB 0.711 69.563 68.868 -0.028 0.000 0.939 78 T HN 0.348 nan 8.240 nan 0.000 0.439 79 L N 4.740 125.725 121.223 -0.396 0.000 2.264 79 L HA 0.673 5.056 4.340 0.071 0.000 0.289 79 L C -0.062 176.530 176.870 -0.464 0.000 1.044 79 L CA -0.098 54.242 54.840 -0.833 0.000 0.807 79 L CB 0.562 41.945 42.059 -1.128 0.000 1.192 79 L HN 0.677 nan 8.230 nan 0.000 0.425 80 S N 5.548 120.999 115.700 -0.414 0.000 2.521 80 S HA 0.814 5.327 4.470 0.071 0.000 0.295 80 S C -0.730 173.692 174.600 -0.298 0.000 1.098 80 S CA -0.894 57.139 58.200 -0.279 0.000 0.999 80 S CB 1.372 64.459 63.200 -0.188 0.000 1.034 80 S HN 0.585 nan 8.310 nan 0.000 0.483 81 L N 1.852 122.921 121.223 -0.258 0.000 2.342 81 L HA 0.888 5.271 4.340 0.071 0.000 0.271 81 L C 0.269 177.035 176.870 -0.172 0.000 1.008 81 L CA -0.788 53.889 54.840 -0.273 0.000 0.818 81 L CB 2.320 44.188 42.059 -0.318 0.000 1.296 81 L HN 0.998 nan 8.230 nan 0.000 0.427 82 G N 1.167 109.876 108.800 -0.152 0.000 2.740 82 G HA2 0.535 4.538 3.960 0.071 0.000 0.296 82 G HA3 0.535 4.538 3.960 0.071 0.000 0.296 82 G C -1.518 173.336 174.900 -0.076 0.000 1.439 82 G CA -0.372 44.669 45.100 -0.098 0.000 1.066 82 G HN 0.621 nan 8.290 nan 0.000 0.527 83 N N 0.043 118.714 118.700 -0.048 0.000 3.283 83 N HA 0.357 5.140 4.740 0.071 0.000 0.338 83 N C 0.361 175.797 175.510 -0.123 0.000 1.517 83 N CA -0.891 52.133 53.050 -0.044 0.000 0.733 83 N CB 0.902 39.412 38.487 0.038 0.000 1.797 83 N HN 0.190 nan 8.380 nan 0.000 0.637 84 E N -1.183 118.860 120.200 -0.262 0.000 2.516 84 E HA 0.174 4.567 4.350 0.071 0.000 0.199 84 E C -0.319 175.793 176.600 -0.814 0.000 1.069 84 E CA 0.736 56.800 56.400 -0.560 0.000 0.876 84 E CB -0.436 28.819 29.700 -0.742 0.000 0.843 84 E HN 0.511 nan 8.360 nan 0.000 0.530 85 F N -1.370 118.574 119.950 -0.010 0.000 2.746 85 F HA 0.490 5.059 4.527 0.069 0.000 0.320 85 F C 0.996 176.788 175.800 -0.013 0.000 1.097 85 F CA 0.093 58.088 58.000 -0.008 0.000 1.195 85 F CB 1.120 40.118 39.000 -0.003 0.000 1.056 85 F HN -0.008 nan 8.300 nan 0.000 0.562 86 G N -0.094 108.748 108.800 0.070 0.000 2.352 86 G HA2 0.392 4.395 3.960 0.071 0.000 0.283 86 G HA3 0.392 4.395 3.960 0.071 0.000 0.283 86 G C -1.347 173.553 174.900 -0.001 0.000 1.308 86 G CA -0.309 44.812 45.100 0.036 0.000 0.892 86 G HN 0.325 nan 8.290 nan 0.000 0.504 87 S N -0.835 114.858 115.700 -0.013 0.000 2.638 87 S HA 0.851 5.364 4.470 0.071 0.000 0.274 87 S C -1.768 172.807 174.600 -0.042 0.000 1.157 87 S CA -0.395 57.781 58.200 -0.041 0.000 0.826 87 S CB 2.950 66.117 63.200 -0.055 0.000 1.139 87 S HN 1.124 nan 8.310 nan 0.000 0.474 88 D N -0.938 119.420 120.400 -0.069 0.000 2.609 88 D HA 0.753 5.436 4.640 0.071 0.000 0.239 88 D C -1.524 174.715 176.300 -0.100 0.000 1.229 88 D CA -0.028 53.931 54.000 -0.067 0.000 0.808 88 D CB 2.454 43.223 40.800 -0.052 0.000 1.448 88 D HN 0.574 nan 8.370 nan 0.000 0.433 89 S N -0.326 115.322 115.700 -0.087 0.000 2.550 89 S HA 0.943 5.456 4.470 0.071 0.000 0.270 89 S C -1.501 173.052 174.600 -0.080 0.000 1.145 89 S CA -0.484 57.651 58.200 -0.108 0.000 0.852 89 S CB 1.769 64.912 63.200 -0.095 0.000 1.119 89 S HN 0.687 nan 8.310 nan 0.000 0.465 90 A N 1.427 124.191 122.820 -0.094 0.000 2.572 90 A HA 0.883 5.246 4.320 0.071 0.000 0.295 90 A C -0.502 177.062 177.584 -0.033 0.000 1.072 90 A CA -0.719 51.289 52.037 -0.049 0.000 0.691 90 A CB 1.521 20.500 19.000 -0.034 0.000 1.291 90 A HN 0.865 nan 8.150 nan 0.000 0.404 91 T N -1.480 113.083 114.554 0.014 0.000 2.885 91 T HA 0.707 5.100 4.350 0.071 0.000 0.285 91 T C -0.851 173.905 174.700 0.092 0.000 1.019 91 T CA -0.643 61.492 62.100 0.058 0.000 1.010 91 T CB 1.342 70.238 68.868 0.048 0.000 1.022 91 T HN 1.907 nan 8.240 nan 0.000 0.466 92 V N 2.688 122.691 119.914 0.149 0.000 2.656 92 V HA 0.609 4.772 4.120 0.071 0.000 0.307 92 V C -1.064 175.106 176.094 0.127 0.000 1.051 92 V CA -0.991 61.390 62.300 0.135 0.000 0.893 92 V CB 1.900 33.816 31.823 0.155 0.000 0.999 92 V HN 1.041 nan 8.190 nan 0.000 0.426 93 N N 6.250 124.985 118.700 0.058 0.000 2.420 93 N HA 0.393 5.176 4.740 0.071 0.000 0.249 93 N C -0.678 174.720 175.510 -0.187 0.000 1.033 93 N CA -0.230 52.787 53.050 -0.055 0.000 0.944 93 N CB 0.597 39.036 38.487 -0.081 0.000 1.113 93 N HN 0.709 nan 8.380 nan 0.000 0.502 94 I N 4.619 125.107 120.570 -0.136 0.000 2.312 94 I HA 0.132 4.344 4.170 0.071 0.000 0.291 94 I C 0.229 176.233 176.117 -0.189 0.000 1.031 94 I CA -0.520 60.697 61.300 -0.138 0.000 1.293 94 I CB 0.428 38.321 38.000 -0.177 0.000 1.403 94 I HN 0.302 nan 8.210 nan 0.000 0.484 95 H N 6.754 125.844 119.070 0.033 0.000 2.467 95 H HA 0.427 5.023 4.556 0.066 0.000 0.326 95 H C -0.328 175.012 175.328 0.020 0.000 1.094 95 H CA -0.754 55.315 56.048 0.035 0.000 1.253 95 H CB 2.274 32.052 29.762 0.026 0.000 1.439 95 H HN 0.296 nan 8.280 nan 0.000 0.479 96 I N 3.434 124.084 120.570 0.134 0.000 2.331 96 I HA 0.247 4.460 4.170 0.071 0.000 0.292 96 I C 1.057 177.217 176.117 0.072 0.000 0.998 96 I CA -0.442 60.905 61.300 0.079 0.000 1.267 96 I CB 0.906 38.942 38.000 0.060 0.000 1.386 96 I HN 0.429 nan 8.210 nan 0.000 0.476 97 R N 0.000 120.528 120.500 0.046 0.000 2.786 97 R HA 0.000 4.383 4.340 0.071 0.000 0.208 97 R CA 0.000 56.118 56.100 0.030 0.000 0.921 97 R CB 0.000 30.309 30.300 0.016 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535