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 3ofq_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.899 174.900 -0.002 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 7 G N -0.978 107.821 108.800 -0.002 0.000 2.309 7 G HA2 0.436 4.396 3.960 -0.000 0.000 0.183 7 G HA3 0.436 4.396 3.960 -0.000 0.000 0.183 7 G C -0.006 174.892 174.900 -0.002 0.000 1.063 7 G CA 0.952 46.050 45.100 -0.002 0.000 0.768 7 G HN 2.382 nan 8.290 nan 0.000 0.490 8 S N -1.686 114.013 115.700 -0.002 0.000 2.680 8 S HA 0.864 5.334 4.470 -0.000 0.000 0.284 8 S C -0.360 174.238 174.600 -0.003 0.000 1.055 8 S CA 1.186 59.384 58.200 -0.003 0.000 0.849 8 S CB 1.368 64.566 63.200 -0.003 0.000 1.068 8 S HN 2.294 nan 8.310 nan 0.000 0.453 9 T N 2.100 116.652 114.554 -0.003 0.000 2.615 9 T HA 0.183 4.533 4.350 -0.000 0.000 0.148 9 T C -1.943 172.755 174.700 -0.003 0.000 2.713 9 T CA 0.379 62.477 62.100 -0.003 0.000 1.010 9 T CB -1.016 67.850 68.868 -0.003 0.000 2.568 9 T HN 1.665 nan 8.240 nan 0.000 0.251 10 R N 1.180 121.678 120.500 -0.003 0.000 1.933 10 R HA -0.127 4.213 4.340 -0.000 0.000 0.367 10 R C -0.689 175.609 176.300 -0.004 0.000 1.206 10 R CA 0.800 56.898 56.100 -0.003 0.000 1.060 10 R CB -1.349 28.949 30.300 -0.003 0.000 3.102 10 R HN 0.581 nan 8.270 nan 0.000 0.490 11 N N 1.034 119.732 118.700 -0.004 0.000 2.197 11 N HA 0.146 4.886 4.740 -0.000 0.000 0.228 11 N C 1.063 176.570 175.510 -0.005 0.000 1.212 11 N CA 1.026 54.073 53.050 -0.005 0.000 0.883 11 N CB 1.062 39.546 38.487 -0.005 0.000 1.107 11 N HN 0.751 nan 8.380 nan 0.000 0.519 12 G N 1.040 109.838 108.800 -0.004 0.000 2.687 12 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.303 12 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.303 12 G C 0.058 174.956 174.900 -0.003 0.000 1.209 12 G CA 0.847 45.944 45.100 -0.004 0.000 0.968 12 G HN 0.704 nan 8.290 nan 0.000 0.549 13 R N -1.700 118.797 120.500 -0.004 0.000 3.263 13 R HA 0.463 4.803 4.340 -0.000 0.000 0.262 13 R C 0.657 176.955 176.300 -0.003 0.000 0.996 13 R CA 0.408 56.507 56.100 -0.003 0.000 0.858 13 R CB -0.610 29.688 30.300 -0.002 0.000 1.538 13 R HN 0.362 nan 8.270 nan 0.000 0.419 14 D N -0.031 120.367 120.400 -0.003 0.000 2.087 14 D HA 0.019 4.659 4.640 -0.000 0.000 0.203 14 D C 0.197 176.496 176.300 -0.003 0.000 0.976 14 D CA 2.233 56.231 54.000 -0.003 0.000 0.865 14 D CB -0.254 40.545 40.800 -0.001 0.000 1.005 14 D HN 0.448 nan 8.370 nan 0.000 0.449 15 S N -0.922 114.777 115.700 -0.002 0.000 2.608 15 S HA -0.253 4.217 4.470 -0.000 0.000 0.256 15 S C 0.692 175.292 174.600 -0.001 0.000 1.270 15 S CA 1.474 59.673 58.200 -0.002 0.000 1.465 15 S CB -0.540 62.658 63.200 -0.003 0.000 1.833 15 S HN 0.376 nan 8.310 nan 0.000 0.641 16 E N -1.077 119.123 120.200 -0.001 0.000 3.871 16 E HA -0.368 3.982 4.350 -0.000 0.000 0.238 16 E C 0.695 177.294 176.600 -0.000 0.000 1.237 16 E CA 2.554 58.953 56.400 -0.000 0.000 2.074 16 E CB -1.829 27.872 29.700 0.001 0.000 1.805 16 E HN 2.094 nan 8.360 nan 0.000 0.314 17 A N 1.450 124.271 122.820 0.002 0.000 6.500 17 A HA 0.051 4.371 4.320 -0.000 0.000 0.250 17 A C 0.245 177.832 177.584 0.005 0.000 2.143 17 A CA 3.145 55.183 52.037 0.003 0.000 0.705 17 A CB -1.102 17.897 19.000 -0.002 0.000 1.015 17 A HN 1.908 nan 8.150 nan 0.000 0.374 18 K N -2.170 118.235 120.400 0.009 0.000 9.783 18 K HA -0.019 4.301 4.320 -0.000 0.000 0.780 18 K C -0.166 176.449 176.600 0.024 0.000 2.542 18 K CA 1.698 57.994 56.287 0.016 0.000 1.778 18 K CB -0.866 31.640 32.500 0.010 0.000 1.764 18 K HN 2.036 nan 8.250 nan 0.000 0.405 19 R N 2.452 122.980 120.500 0.047 0.000 2.590 19 R HA 0.464 4.804 4.340 -0.000 0.000 0.274 19 R C -0.036 176.280 176.300 0.027 0.000 1.061 19 R CA 0.021 56.160 56.100 0.064 0.000 1.081 19 R CB 0.220 30.619 30.300 0.166 0.000 0.984 19 R HN 0.392 nan 8.270 nan 0.000 0.448 20 L N 1.378 122.597 121.223 -0.007 0.000 3.393 20 L HA 0.371 4.711 4.340 -0.000 0.000 0.319 20 L C 0.482 177.262 176.870 -0.150 0.000 1.309 20 L CA 0.014 54.817 54.840 -0.062 0.000 0.962 20 L CB 1.453 43.475 42.059 -0.061 0.000 1.391 20 L HN 1.034 nan 8.230 nan 0.000 0.607 21 G N 0.070 108.817 108.800 -0.088 0.000 5.084 21 G HA2 0.371 4.331 3.960 -0.000 0.000 0.241 21 G HA3 0.371 4.331 3.960 -0.000 0.000 0.241 21 G C -0.061 174.896 174.900 0.095 0.000 0.918 21 G CA -0.220 44.789 45.100 -0.151 0.000 0.754 21 G HN 0.028 nan 8.290 nan 0.000 0.478 22 V N 0.448 120.431 119.914 0.115 0.000 2.539 22 V HA 0.293 4.413 4.120 -0.000 0.000 0.294 22 V C 0.883 177.091 176.094 0.189 0.000 0.994 22 V CA -0.244 62.162 62.300 0.176 0.000 1.169 22 V CB -0.677 31.164 31.823 0.029 0.000 0.898 22 V HN 1.248 nan 8.190 nan 0.000 0.471 23 K N 3.187 123.776 120.400 0.315 0.000 1.903 23 K HA -0.273 4.047 4.320 -0.000 0.000 0.489 23 K C 0.097 176.868 176.600 0.285 0.000 1.748 23 K CA 1.398 57.858 56.287 0.289 0.000 0.898 23 K CB -0.805 31.729 32.500 0.058 0.000 1.381 23 K HN 0.775 nan 8.250 nan 0.000 0.745 24 R N -0.052 120.573 120.500 0.209 0.000 2.919 24 R HA 0.349 4.689 4.340 -0.000 0.000 0.271 24 R C 0.072 176.552 176.300 0.300 0.000 0.995 24 R CA 1.084 57.303 56.100 0.199 0.000 1.158 24 R CB -0.400 29.976 30.300 0.127 0.000 1.071 24 R HN 0.723 nan 8.270 nan 0.000 0.476 25 F N -2.647 117.331 119.950 0.047 0.000 2.728 25 F HA 0.072 4.599 4.527 -0.000 0.000 0.322 25 F C -0.463 175.352 175.800 0.025 0.000 1.092 25 F CA -0.158 57.865 58.000 0.037 0.000 0.895 25 F CB 0.023 39.051 39.000 0.047 0.000 1.471 25 F HN 0.560 nan 8.300 nan 0.000 0.486 26 G N 3.658 111.999 108.800 -0.765 0.000 2.819 26 G HA2 0.407 4.367 3.960 -0.000 0.000 0.272 26 G HA3 0.407 4.367 3.960 -0.000 0.000 0.272 26 G C 0.631 175.443 174.900 -0.146 0.000 0.701 26 G CA 0.119 44.934 45.100 -0.475 0.000 2.095 26 G HN 1.200 nan 8.290 nan 0.000 0.577 27 G N 0.527 109.502 108.800 0.292 0.000 2.380 27 G HA2 0.355 4.315 3.960 -0.000 0.000 0.242 27 G HA3 0.355 4.315 3.960 -0.000 0.000 0.242 27 G C 0.178 175.173 174.900 0.159 0.000 1.298 27 G CA -0.174 45.139 45.100 0.355 0.000 0.878 27 G HN 0.534 nan 8.290 nan 0.000 0.542 28 E N 0.786 121.081 120.200 0.158 0.000 3.188 28 E HA 0.333 4.683 4.350 -0.000 0.000 0.262 28 E C 1.979 178.608 176.600 0.048 0.000 1.341 28 E CA -0.104 56.348 56.400 0.088 0.000 1.140 28 E CB 0.621 30.381 29.700 0.099 0.000 1.306 28 E HN 0.275 nan 8.360 nan 0.000 0.694 29 S N -1.075 114.652 115.700 0.044 0.000 2.407 29 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 29 S C 0.530 175.150 174.600 0.034 0.000 1.036 29 S CA 1.204 59.427 58.200 0.037 0.000 1.013 29 S CB -0.101 63.132 63.200 0.055 0.000 0.820 29 S HN 0.371 nan 8.310 nan 0.000 0.476 30 V N 1.719 121.670 119.914 0.062 0.000 3.244 30 V HA 0.305 4.425 4.120 -0.000 0.000 0.253 30 V C -1.381 174.773 176.094 0.099 0.000 0.852 30 V CA -0.672 61.678 62.300 0.084 0.000 1.035 30 V CB 0.049 32.081 31.823 0.349 0.000 0.955 30 V HN 0.256 nan 8.190 nan 0.000 0.509 31 L N 4.414 125.660 121.223 0.039 0.000 2.380 31 L HA 0.596 4.936 4.340 -0.000 0.000 0.273 31 L C 1.628 178.522 176.870 0.039 0.000 1.138 31 L CA 0.568 55.429 54.840 0.036 0.000 0.832 31 L CB 1.085 43.145 42.059 0.002 0.000 1.124 31 L HN 0.635 nan 8.230 nan 0.000 0.454 32 A N 2.585 125.435 122.820 0.049 0.000 2.265 32 A HA 0.133 4.453 4.320 -0.000 0.000 0.213 32 A C 1.413 179.001 177.584 0.006 0.000 1.255 32 A CA 0.277 52.349 52.037 0.058 0.000 0.862 32 A CB -1.064 17.967 19.000 0.052 0.000 0.852 32 A HN 0.921 nan 8.150 nan 0.000 0.484 33 G N 0.093 108.871 108.800 -0.037 0.000 2.452 33 G HA2 0.297 4.257 3.960 -0.000 0.000 0.290 33 G HA3 0.297 4.257 3.960 -0.000 0.000 0.290 33 G C 0.335 175.193 174.900 -0.071 0.000 0.717 33 G CA 1.037 46.090 45.100 -0.078 0.000 1.967 33 G HN 1.272 nan 8.290 nan 0.000 0.471 34 S N 1.017 116.699 115.700 -0.031 0.000 4.483 34 S HA -0.124 4.346 4.470 -0.000 0.000 0.144 34 S C 0.925 175.532 174.600 0.011 0.000 0.823 34 S CA -0.143 58.050 58.200 -0.013 0.000 0.928 34 S CB -1.628 61.531 63.200 -0.069 0.000 0.409 34 S HN 0.479 nan 8.310 nan 0.000 0.786 35 I N 2.483 123.063 120.570 0.016 0.000 4.591 35 I HA 0.313 4.483 4.170 -0.000 0.000 0.141 35 I C 1.222 177.353 176.117 0.024 0.000 0.985 35 I CA -0.010 61.304 61.300 0.023 0.000 1.386 35 I CB -0.191 37.819 38.000 0.016 0.000 1.243 35 I HN 0.670 nan 8.210 nan 0.000 0.449 36 I N 1.137 121.716 120.570 0.015 0.000 8.319 36 I HA -0.164 4.006 4.170 -0.000 0.000 0.126 36 I C -0.029 176.093 176.117 0.009 0.000 1.836 36 I CA -0.431 60.871 61.300 0.003 0.000 2.073 36 I CB -1.176 36.820 38.000 -0.007 0.000 3.775 36 I HN 0.253 nan 8.210 nan 0.000 0.180 37 V N 3.171 123.089 119.914 0.008 0.000 3.503 37 V HA 0.438 4.558 4.120 -0.000 0.000 0.300 37 V C 1.597 177.649 176.094 -0.070 0.000 1.099 37 V CA 0.557 62.864 62.300 0.011 0.000 1.117 37 V CB 1.003 32.837 31.823 0.018 0.000 1.122 37 V HN 0.998 nan 8.190 nan 0.000 0.476 38 R N -2.078 118.323 120.500 -0.164 0.000 2.902 38 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 38 R C 1.139 177.226 176.300 -0.355 0.000 0.777 38 R CA 1.613 57.561 56.100 -0.254 0.000 1.747 38 R CB -1.569 28.649 30.300 -0.136 0.000 1.248 38 R HN 0.863 nan 8.270 nan 0.000 0.577 39 Q N 2.190 121.854 119.800 -0.227 0.000 2.514 39 Q HA -0.024 4.316 4.340 -0.000 0.000 0.243 39 Q C 0.598 176.454 176.000 -0.240 0.000 1.339 39 Q CA 0.877 56.567 55.803 -0.187 0.000 0.879 39 Q CB 0.236 28.929 28.738 -0.076 0.000 1.625 39 Q HN 0.400 nan 8.270 nan 0.000 0.542 40 R N 1.598 121.880 120.500 -0.362 0.000 2.265 40 R HA 0.125 4.465 4.340 -0.000 0.000 0.194 40 R C 1.049 177.023 176.300 -0.545 0.000 0.931 40 R CA 0.952 56.893 56.100 -0.265 0.000 1.032 40 R CB 0.561 30.694 30.300 -0.279 0.000 0.980 40 R HN 0.555 nan 8.270 nan 0.000 0.497 41 G N -1.799 106.655 108.800 -0.576 0.000 3.941 41 G HA2 0.002 3.962 3.960 -0.000 0.000 0.222 41 G HA3 0.002 3.962 3.960 -0.000 0.000 0.222 41 G C 0.571 175.223 174.900 -0.413 0.000 1.118 41 G CA -0.180 44.404 45.100 -0.861 0.000 0.880 41 G HN 0.161 nan 8.290 nan 0.000 0.546 42 T N 0.744 115.142 114.554 -0.259 0.000 3.035 42 T HA 0.155 4.505 4.350 -0.000 0.000 0.268 42 T C 0.571 175.227 174.700 -0.074 0.000 1.109 42 T CA 0.896 62.919 62.100 -0.128 0.000 1.119 42 T CB 0.082 68.895 68.868 -0.092 0.000 0.900 42 T HN -0.023 nan 8.240 nan 0.000 0.503 43 K N 0.783 121.118 120.400 -0.107 0.000 2.897 43 K HA 0.307 4.627 4.320 -0.000 0.000 0.243 43 K C -0.901 175.703 176.600 0.006 0.000 1.189 43 K CA -0.569 55.709 56.287 -0.015 0.000 1.032 43 K CB 0.198 32.712 32.500 0.023 0.000 1.302 43 K HN 0.025 nan 8.250 nan 0.000 0.568 44 F N 2.271 122.187 119.950 -0.056 0.000 2.263 44 F HA 0.054 4.581 4.527 -0.000 0.000 0.275 44 F C 1.731 177.603 175.800 0.120 0.000 1.215 44 F CA 0.718 58.673 58.000 -0.075 0.000 1.284 44 F CB 0.371 39.061 39.000 -0.518 0.000 1.509 44 F HN 0.433 nan 8.300 nan 0.000 0.491 45 H N -0.879 118.531 119.070 0.567 0.000 2.980 45 H HA 0.822 5.378 4.556 -0.000 0.000 0.367 45 H C -0.728 174.833 175.328 0.388 0.000 1.206 45 H CA -0.811 55.459 56.048 0.371 0.000 1.126 45 H CB 1.069 30.991 29.762 0.268 0.000 1.838 45 H HN 0.763 nan 8.280 nan 0.000 0.552 46 A N 0.192 123.158 122.820 0.244 0.000 3.565 46 A HA 0.513 4.833 4.320 -0.000 0.000 0.253 46 A C 0.375 177.942 177.584 -0.028 0.000 0.988 46 A CA 0.455 52.501 52.037 0.014 0.000 0.543 46 A CB -0.617 18.180 19.000 -0.338 0.000 1.714 46 A HN 1.966 nan 8.150 nan 0.000 0.847 47 G N -1.094 107.640 108.800 -0.109 0.000 2.726 47 G HA2 0.298 4.258 3.960 -0.000 0.000 0.261 47 G HA3 0.298 4.258 3.960 -0.000 0.000 0.261 47 G C 0.888 175.757 174.900 -0.051 0.000 1.352 47 G CA 0.975 46.027 45.100 -0.080 0.000 0.906 47 G HN 2.473 nan 8.290 nan 0.000 0.566 48 A N 0.979 123.770 122.820 -0.048 0.000 2.810 48 A HA 0.459 4.779 4.320 -0.000 0.000 0.247 48 A C 1.165 178.710 177.584 -0.064 0.000 1.576 48 A CA 1.028 53.038 52.037 -0.045 0.000 1.294 48 A CB -1.023 17.955 19.000 -0.037 0.000 0.976 48 A HN 1.818 nan 8.150 nan 0.000 0.631 49 N N -1.034 117.623 118.700 -0.072 0.000 2.300 49 N HA -0.036 4.704 4.740 -0.000 0.000 0.231 49 N C -0.311 175.131 175.510 -0.114 0.000 1.406 49 N CA 0.375 53.344 53.050 -0.135 0.000 1.064 49 N CB -1.569 36.833 38.487 -0.141 0.000 1.280 49 N HN 0.398 nan 8.380 nan 0.000 0.547 50 V N -1.368 118.535 119.914 -0.019 0.000 2.843 50 V HA 0.608 4.728 4.120 -0.000 0.000 0.305 50 V C 0.987 177.111 176.094 0.051 0.000 1.120 50 V CA 1.106 63.453 62.300 0.078 0.000 1.254 50 V CB 0.729 32.629 31.823 0.128 0.000 0.901 50 V HN 0.354 nan 8.190 nan 0.000 0.503 51 G N 1.192 110.058 108.800 0.111 0.000 2.825 51 G HA2 0.281 4.241 3.960 -0.000 0.000 0.191 51 G HA3 0.281 4.241 3.960 -0.000 0.000 0.191 51 G C 0.440 175.406 174.900 0.110 0.000 1.708 51 G CA 0.307 45.568 45.100 0.268 0.000 0.813 51 G HN 1.885 nan 8.290 nan 0.000 0.799 52 C N 2.104 121.433 119.300 0.048 0.000 3.004 52 C HA -0.043 4.417 4.460 -0.000 0.000 0.267 52 C C 1.884 176.794 174.990 -0.133 0.000 1.211 52 C CA 0.403 59.364 59.018 -0.093 0.000 2.485 52 C CB -1.818 25.736 27.740 -0.310 0.000 1.539 52 C HN 1.209 nan 8.230 nan 0.000 0.462 53 G N 2.966 111.708 108.800 -0.096 0.000 2.707 53 G HA2 0.077 4.037 3.960 -0.000 0.000 0.204 53 G HA3 0.077 4.037 3.960 -0.000 0.000 0.204 53 G C 1.180 175.971 174.900 -0.181 0.000 1.435 53 G CA 1.123 46.133 45.100 -0.150 0.000 0.890 53 G HN 0.768 nan 8.290 nan 0.000 0.552 54 R N 0.093 120.498 120.500 -0.157 0.000 1.966 54 R HA 0.103 4.443 4.340 -0.000 0.000 0.191 54 R C 1.877 178.078 176.300 -0.165 0.000 1.542 54 R CA 0.450 56.456 56.100 -0.158 0.000 1.210 54 R CB -0.312 29.935 30.300 -0.089 0.000 1.039 54 R HN 0.492 nan 8.270 nan 0.000 0.476 55 D N 1.831 122.214 120.400 -0.029 0.000 2.403 55 D HA -0.146 4.494 4.640 -0.000 0.000 0.260 55 D C -0.352 176.075 176.300 0.213 0.000 1.243 55 D CA 0.534 54.602 54.000 0.113 0.000 0.918 55 D CB -0.630 40.208 40.800 0.063 0.000 0.939 55 D HN 0.493 nan 8.370 nan 0.000 0.507 56 H N -1.936 117.119 119.070 -0.025 0.000 3.047 56 H HA -0.148 4.408 4.556 -0.000 0.000 0.263 56 H C -0.288 175.036 175.328 -0.006 0.000 1.168 56 H CA 1.092 57.127 56.048 -0.022 0.000 1.152 56 H CB -2.478 27.264 29.762 -0.035 0.000 1.278 56 H HN 0.204 nan 8.280 nan 0.000 0.339 57 T N 3.866 118.465 114.554 0.076 0.000 2.972 57 T HA 0.037 4.387 4.350 -0.000 0.000 0.245 57 T C 1.003 175.754 174.700 0.084 0.000 0.977 57 T CA -0.240 61.897 62.100 0.062 0.000 1.266 57 T CB -0.223 68.667 68.868 0.037 0.000 0.985 57 T HN 0.144 nan 8.240 nan 0.000 0.605 58 L N 4.696 125.970 121.223 0.086 0.000 2.628 58 L HA 0.164 4.504 4.340 -0.000 0.000 0.274 58 L C -0.045 176.905 176.870 0.133 0.000 1.209 58 L CA 0.644 55.543 54.840 0.099 0.000 0.930 58 L CB -0.636 41.462 42.059 0.065 0.000 1.183 58 L HN 0.568 nan 8.230 nan 0.000 0.492 59 F N 4.832 124.773 119.950 -0.015 0.000 2.477 59 F HA 0.625 5.152 4.527 -0.000 0.000 0.335 59 F C 0.095 175.890 175.800 -0.007 0.000 1.130 59 F CA -1.082 56.908 58.000 -0.017 0.000 0.948 59 F CB 1.257 40.242 39.000 -0.026 0.000 1.154 59 F HN 0.546 nan 8.300 nan 0.000 0.439 60 A N 6.950 129.384 122.820 -0.644 0.000 2.410 60 A HA 0.228 4.548 4.320 -0.000 0.000 0.292 60 A C 1.212 178.201 177.584 -0.991 0.000 1.232 60 A CA -0.295 51.373 52.037 -0.615 0.000 0.893 60 A CB 0.106 18.932 19.000 -0.290 0.000 1.131 60 A HN 1.092 nan 8.150 nan 0.000 0.530 61 K N 2.535 122.462 120.400 -0.787 0.000 1.965 61 K HA -0.022 4.298 4.320 -0.000 0.000 0.214 61 K C 1.243 177.696 176.600 -0.245 0.000 1.046 61 K CA 1.588 57.556 56.287 -0.531 0.000 0.944 61 K CB -0.116 32.272 32.500 -0.186 0.000 0.726 61 K HN 0.839 nan 8.250 nan 0.000 0.441 62 A N 1.183 123.909 122.820 -0.157 0.000 2.388 62 A HA 0.194 4.514 4.320 -0.000 0.000 0.280 62 A C -0.614 176.924 177.584 -0.077 0.000 1.377 62 A CA -0.139 51.850 52.037 -0.080 0.000 0.863 62 A CB 0.191 19.161 19.000 -0.050 0.000 1.416 62 A HN 0.556 nan 8.150 nan 0.000 0.517 63 D N -2.651 117.728 120.400 -0.036 0.000 2.423 63 D HA 0.696 5.336 4.640 -0.000 0.000 0.235 63 D C 0.060 176.355 176.300 -0.007 0.000 1.011 63 D CA 0.168 54.158 54.000 -0.017 0.000 0.963 63 D CB 1.326 42.126 40.800 0.000 0.000 1.349 63 D HN 1.430 nan 8.370 nan 0.000 0.508 64 G N 0.017 108.823 108.800 0.010 0.000 2.291 64 G HA2 0.257 4.217 3.960 -0.000 0.000 0.249 64 G HA3 0.257 4.217 3.960 -0.000 0.000 0.249 64 G C -1.484 173.443 174.900 0.046 0.000 1.340 64 G CA -0.872 44.236 45.100 0.014 0.000 1.017 64 G HN 0.620 nan 8.290 nan 0.000 0.470 65 K N -0.651 119.778 120.400 0.048 0.000 2.166 65 K HA 0.717 5.037 4.320 -0.000 0.000 0.245 65 K C -0.194 176.459 176.600 0.089 0.000 0.967 65 K CA -0.636 55.706 56.287 0.092 0.000 0.863 65 K CB 2.188 34.732 32.500 0.074 0.000 1.107 65 K HN 0.422 nan 8.250 nan 0.000 0.436 66 V N 3.528 123.520 119.914 0.129 0.000 2.389 66 V HA 0.075 4.195 4.120 -0.000 0.000 0.264 66 V C 1.350 177.528 176.094 0.140 0.000 1.049 66 V CA -0.087 62.272 62.300 0.099 0.000 0.932 66 V CB 0.862 32.744 31.823 0.098 0.000 1.011 66 V HN 0.682 nan 8.190 nan 0.000 0.475 67 K N 3.984 124.439 120.400 0.091 0.000 2.097 67 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 67 K C 0.738 177.471 176.600 0.223 0.000 1.049 67 K CA 0.949 57.306 56.287 0.116 0.000 0.933 67 K CB -0.093 32.444 32.500 0.061 0.000 0.717 67 K HN 0.538 nan 8.250 nan 0.000 0.442 68 F N 1.465 121.446 119.950 0.052 0.000 3.067 68 F HA -0.253 4.274 4.527 -0.000 0.000 0.279 68 F C -0.041 175.804 175.800 0.075 0.000 0.945 68 F CA 0.773 58.811 58.000 0.064 0.000 0.948 68 F CB -1.431 37.598 39.000 0.049 0.000 0.898 68 F HN 0.216 nan 8.300 nan 0.000 0.746 69 E N 0.033 120.379 120.200 0.243 0.000 2.413 69 E HA 0.238 4.588 4.350 -0.000 0.000 0.263 69 E C 0.715 177.469 176.600 0.256 0.000 1.015 69 E CA 0.463 56.982 56.400 0.198 0.000 0.916 69 E CB 1.124 30.891 29.700 0.112 0.000 0.947 69 E HN 0.233 nan 8.360 nan 0.000 0.440 70 V N 4.385 124.422 119.914 0.205 0.000 3.477 70 V HA 0.124 4.244 4.120 -0.000 0.000 0.297 70 V C 0.717 176.920 176.094 0.182 0.000 1.433 70 V CA 0.212 62.629 62.300 0.194 0.000 1.052 70 V CB -0.092 31.810 31.823 0.131 0.000 0.895 70 V HN 0.580 nan 8.190 nan 0.000 0.438 71 K N 0.884 121.392 120.400 0.181 0.000 2.981 71 K HA 0.521 4.841 4.320 -0.000 0.000 0.308 71 K C 0.750 177.502 176.600 0.254 0.000 1.089 71 K CA 0.541 56.919 56.287 0.153 0.000 1.362 71 K CB -0.409 32.143 32.500 0.086 0.000 1.631 71 K HN 0.584 nan 8.250 nan 0.000 0.547 72 G N 0.929 109.846 108.800 0.196 0.000 2.730 72 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 72 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 72 G C -2.852 172.150 174.900 0.171 0.000 1.343 72 G CA -1.117 44.155 45.100 0.288 0.000 0.826 72 G HN 0.221 nan 8.290 nan 0.000 0.582 73 P HA 0.276 nan 4.420 nan 0.000 0.268 73 P C 0.431 177.759 177.300 0.048 0.000 1.208 73 P CA 0.338 63.475 63.100 0.063 0.000 0.777 73 P CB 0.389 32.114 31.700 0.042 0.000 0.875 74 K N 2.043 122.461 120.400 0.030 0.000 4.116 74 K HA -0.429 3.891 4.320 -0.000 0.000 0.277 74 K C 0.572 177.185 176.600 0.022 0.000 0.835 74 K CA 0.667 56.967 56.287 0.022 0.000 0.740 74 K CB -1.249 31.260 32.500 0.014 0.000 1.714 74 K HN 0.602 nan 8.250 nan 0.000 0.433 75 N N -0.121 118.598 118.700 0.031 0.000 1.584 75 N HA -0.314 4.426 4.740 -0.000 0.000 0.165 75 N C -0.236 175.290 175.510 0.026 0.000 0.759 75 N CA 2.188 55.256 53.050 0.031 0.000 1.144 75 N CB -0.507 37.992 38.487 0.020 0.000 1.365 75 N HN 0.819 nan 8.380 nan 0.000 0.454 76 R N -0.392 120.107 120.500 -0.002 0.000 3.777 76 R HA -0.170 4.170 4.340 -0.000 0.000 0.525 76 R C 0.395 176.655 176.300 -0.067 0.000 0.241 76 R CA 1.980 58.043 56.100 -0.062 0.000 1.635 76 R CB -0.932 29.251 30.300 -0.194 0.000 1.033 76 R HN 0.708 nan 8.270 nan 0.000 0.552 77 K N -1.044 119.249 120.400 -0.177 0.000 3.934 77 K HA 0.645 4.965 4.320 -0.000 0.000 0.239 77 K C -0.576 176.042 176.600 0.029 0.000 1.230 77 K CA 0.502 56.770 56.287 -0.033 0.000 1.588 77 K CB 0.275 32.797 32.500 0.036 0.000 2.333 77 K HN 0.321 nan 8.250 nan 0.000 0.482 78 F N -0.837 119.214 119.950 0.168 0.000 2.183 78 F HA -0.064 4.463 4.527 -0.000 0.000 0.318 78 F C -1.038 174.793 175.800 0.051 0.000 1.004 78 F CA -0.570 57.489 58.000 0.098 0.000 0.912 78 F CB -0.526 38.487 39.000 0.021 0.000 4.135 78 F HN 0.057 nan 8.300 nan 0.000 0.137 79 I N 1.026 121.719 120.570 0.205 0.000 2.743 79 I HA 0.568 4.738 4.170 -0.000 0.000 0.292 79 I C -0.714 175.377 176.117 -0.043 0.000 1.343 79 I CA -0.350 60.910 61.300 -0.067 0.000 1.038 79 I CB 2.319 40.126 38.000 -0.322 0.000 1.311 79 I HN 0.596 nan 8.210 nan 0.000 0.426 80 S N 4.928 120.586 115.700 -0.070 0.000 2.911 80 S HA 0.881 5.351 4.470 -0.000 0.000 0.319 80 S C -0.961 173.613 174.600 -0.043 0.000 1.154 80 S CA -0.741 57.435 58.200 -0.041 0.000 0.857 80 S CB 2.627 65.817 63.200 -0.017 0.000 1.279 80 S HN 0.594 nan 8.310 nan 0.000 0.593 81 I N -1.353 119.199 120.570 -0.029 0.000 2.918 81 I HA 0.741 4.911 4.170 -0.000 0.000 0.301 81 I C -1.687 174.426 176.117 -0.008 0.000 1.312 81 I CA -0.341 60.952 61.300 -0.011 0.000 1.007 81 I CB 2.310 40.295 38.000 -0.025 0.000 1.281 81 I HN 0.586 nan 8.210 nan 0.000 0.440 82 E N 4.772 124.976 120.200 0.006 0.000 2.460 82 E HA 0.492 4.842 4.350 -0.000 0.000 0.249 82 E C -0.694 175.908 176.600 0.003 0.000 0.962 82 E CA -0.760 55.641 56.400 0.002 0.000 0.787 82 E CB 1.720 31.424 29.700 0.007 0.000 1.341 82 E HN 1.108 nan 8.360 nan 0.000 0.407 83 A N 4.403 127.221 122.820 -0.004 0.000 2.498 83 A HA -0.065 4.255 4.320 -0.000 0.000 0.287 83 A C 0.272 177.855 177.584 -0.003 0.000 1.000 83 A CA 1.023 53.058 52.037 -0.004 0.000 1.036 83 A CB -0.659 18.336 19.000 -0.008 0.000 0.842 83 A HN 0.763 nan 8.150 nan 0.000 0.474 84 E N 0.000 120.199 120.200 -0.002 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 84 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440