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 3abl_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 S N -1.476 114.221 115.700 -0.005 0.000 2.687 2 S HA 0.504 4.974 4.470 -0.000 0.000 0.247 2 S C 1.157 175.757 174.600 -0.000 0.000 1.050 2 S CA 1.512 59.712 58.200 0.000 0.000 1.063 2 S CB -0.048 63.143 63.200 -0.015 0.000 1.039 2 S HN 2.568 nan 8.310 nan 0.000 0.580 3 A N 1.279 124.093 122.820 -0.010 0.000 1.525 3 A HA -0.074 4.246 4.320 -0.000 0.000 0.318 3 A C 0.987 178.554 177.584 -0.029 0.000 1.958 3 A CA 1.052 53.074 52.037 -0.024 0.000 1.081 3 A CB -1.847 17.129 19.000 -0.039 0.000 1.466 3 A HN 1.850 nan 8.150 nan 0.000 0.716 4 A N -2.165 120.633 122.820 -0.038 0.000 2.263 4 A HA 0.442 4.762 4.320 -0.000 0.000 0.224 4 A C 0.183 177.738 177.584 -0.049 0.000 2.879 4 A CA 0.956 52.971 52.037 -0.036 0.000 1.767 4 A CB -0.799 18.183 19.000 -0.030 0.000 0.207 4 A HN 0.894 nan 8.150 nan 0.000 0.702 5 K N -1.527 118.835 120.400 -0.064 0.000 2.750 5 K HA 0.812 5.132 4.320 -0.000 0.000 0.272 5 K C 1.241 177.800 176.600 -0.069 0.000 0.975 5 K CA -0.181 56.050 56.287 -0.093 0.000 1.410 5 K CB 0.520 32.925 32.500 -0.158 0.000 3.286 5 K HN 0.572 nan 8.250 nan 0.000 1.039 6 G N -0.074 108.678 108.800 -0.079 0.000 4.253 6 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.169 6 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.169 6 G C 0.656 175.549 174.900 -0.013 0.000 1.295 6 G CA 0.527 45.606 45.100 -0.035 0.000 1.021 6 G HN 0.600 nan 8.290 nan 0.000 0.381 7 D N 1.125 121.491 120.400 -0.056 0.000 2.558 7 D HA -0.369 4.271 4.640 -0.000 0.000 0.190 7 D C 1.472 177.780 176.300 0.012 0.000 1.047 7 D CA 2.191 56.166 54.000 -0.042 0.000 0.880 7 D CB -0.496 40.249 40.800 -0.092 0.000 0.926 7 D HN 0.496 nan 8.370 nan 0.000 0.465 8 H N -1.162 117.867 119.070 -0.068 0.000 3.109 8 H HA -0.226 4.330 4.556 -0.000 0.000 0.324 8 H C 0.847 176.169 175.328 -0.010 0.000 0.928 8 H CA 1.329 57.354 56.048 -0.038 0.000 1.223 8 H CB -0.744 29.001 29.762 -0.029 0.000 1.391 8 H HN 0.273 nan 8.280 nan 0.000 0.336 9 G N -0.527 108.322 108.800 0.082 0.000 4.637 9 G HA2 0.524 4.484 3.960 -0.000 0.000 0.308 9 G HA3 0.524 4.484 3.960 -0.000 0.000 0.308 9 G C 0.132 175.061 174.900 0.048 0.000 1.377 9 G CA 0.346 45.488 45.100 0.069 0.000 1.176 9 G HN 0.691 nan 8.290 nan 0.000 0.601 13 A N -0.174 122.757 122.820 0.185 0.000 1.908 13 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 13 A C 2.243 179.927 177.584 0.166 0.000 1.181 13 A CA 2.331 54.473 52.037 0.174 0.000 0.627 13 A CB -0.493 18.566 19.000 0.098 0.000 0.818 13 A HN 0.724 nan 8.150 nan 0.000 0.445 14 R N -0.986 119.587 120.500 0.122 0.000 2.091 14 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 14 R C 2.190 178.566 176.300 0.127 0.000 1.136 14 R CA 2.099 58.261 56.100 0.104 0.000 0.959 14 R CB -0.611 29.732 30.300 0.070 0.000 0.856 14 R HN 0.480 nan 8.270 nan 0.000 0.437 15 T N -0.368 114.232 114.554 0.077 0.000 2.708 15 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 15 T C 1.158 175.747 174.700 -0.184 0.000 1.037 15 T CA 1.674 63.739 62.100 -0.058 0.000 1.146 15 T CB -0.295 68.432 68.868 -0.234 0.000 0.865 15 T HN 0.446 nan 8.240 nan 0.000 0.435 16 W N 1.597 122.900 121.300 0.005 0.000 2.363 16 W HA 0.045 4.705 4.660 -0.000 0.000 0.296 16 W C 2.685 179.175 176.519 -0.047 0.000 1.212 16 W CA 0.441 57.765 57.345 -0.035 0.000 1.260 16 W CB -0.204 29.226 29.460 -0.051 0.000 1.131 16 W HN 0.079 nan 8.180 nan 0.000 0.530 17 R N 0.214 120.806 120.500 0.153 0.000 2.092 17 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 17 R C 2.135 178.491 176.300 0.092 0.000 1.119 17 R CA 1.339 57.455 56.100 0.026 0.000 0.970 17 R CB -0.974 29.383 30.300 0.095 0.000 0.864 17 R HN 0.288 nan 8.270 nan 0.000 0.440 18 F N 1.041 120.979 119.950 -0.021 0.000 2.146 18 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 18 F C 1.914 177.683 175.800 -0.051 0.000 1.096 18 F CA 0.704 58.704 58.000 -0.000 0.000 1.275 18 F CB 0.082 39.052 39.000 -0.050 0.000 1.008 18 F HN 0.030 nan 8.300 nan 0.000 0.480 19 L N -0.242 120.967 121.223 -0.023 0.000 2.093 19 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 19 L C 2.326 179.172 176.870 -0.039 0.000 1.085 19 L CA 1.560 56.315 54.840 -0.142 0.000 0.755 19 L CB -1.004 40.885 42.059 -0.284 0.000 0.904 19 L HN 0.115 nan 8.230 nan 0.000 0.435 20 T N -0.229 114.283 114.554 -0.070 0.000 2.652 20 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 20 T C 1.594 176.207 174.700 -0.144 0.000 1.039 20 T CA 1.695 63.679 62.100 -0.194 0.000 1.153 20 T CB -0.388 68.212 68.868 -0.448 0.000 0.863 20 T HN 0.198 nan 8.240 nan 0.000 0.428 21 F N 0.578 120.588 119.950 0.099 0.000 2.416 21 F HA 0.219 4.746 4.527 0.000 0.000 0.296 21 F C 2.580 178.436 175.800 0.094 0.000 1.099 21 F CA 0.283 58.335 58.000 0.085 0.000 1.427 21 F CB -0.021 39.026 39.000 0.078 0.000 1.079 21 F HN 0.249 nan 8.300 nan 0.000 0.536 22 G N -1.062 107.910 108.800 0.286 0.000 2.921 22 G HA2 0.107 4.067 3.960 -0.000 0.000 0.213 22 G HA3 0.107 4.067 3.960 -0.000 0.000 0.213 22 G C 1.011 175.963 174.900 0.086 0.000 1.143 22 G CA 0.284 45.521 45.100 0.228 0.000 0.764 22 G HN 0.242 nan 8.290 nan 0.000 0.542 23 L N -0.500 120.745 121.223 0.038 0.000 2.664 23 L HA 0.626 4.966 4.340 -0.000 0.000 0.198 23 L C 2.612 179.486 176.870 0.007 0.000 1.057 23 L CA 1.446 56.280 54.840 -0.009 0.000 0.871 23 L CB -0.481 41.538 42.059 -0.068 0.000 1.364 23 L HN 0.015 nan 8.230 nan 0.000 0.483 24 A N 0.303 123.129 122.820 0.010 0.000 1.841 24 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 24 A C 2.140 179.738 177.584 0.023 0.000 1.195 24 A CA 2.007 54.050 52.037 0.010 0.000 0.611 24 A CB -0.977 18.026 19.000 0.005 0.000 0.835 24 A HN 0.427 nan 8.150 nan 0.000 0.443 25 L N -0.585 120.670 121.223 0.054 0.000 2.056 25 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 25 L C -0.497 176.411 176.870 0.063 0.000 1.078 25 L CA 1.285 56.172 54.840 0.079 0.000 0.749 25 L CB -1.490 40.669 42.059 0.168 0.000 0.901 25 L HN 0.241 nan 8.230 nan 0.000 0.433 26 P HA -0.127 nan 4.420 nan 0.000 0.218 26 P C 1.760 179.067 177.300 0.011 0.000 1.148 26 P CA 1.300 64.425 63.100 0.042 0.000 0.822 26 P CB 0.138 31.866 31.700 0.047 0.000 0.784 27 S N -0.965 114.737 115.700 0.003 0.000 2.355 27 S HA -0.095 4.375 4.470 -0.000 0.000 0.222 27 S C 1.979 176.559 174.600 -0.033 0.000 1.031 27 S CA 1.053 59.243 58.200 -0.018 0.000 0.993 27 S CB -1.149 62.040 63.200 -0.018 0.000 0.859 27 S HN -0.061 nan 8.310 nan 0.000 0.453 28 V N 2.185 122.085 119.914 -0.024 0.000 2.324 28 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 28 V C 2.589 178.650 176.094 -0.054 0.000 1.060 28 V CA 1.890 64.166 62.300 -0.040 0.000 1.042 28 V CB -1.194 30.620 31.823 -0.016 0.000 0.650 28 V HN 0.544 nan 8.190 nan 0.000 0.450 29 A N -0.449 122.356 122.820 -0.025 0.000 1.873 29 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 29 A C 2.210 179.765 177.584 -0.049 0.000 1.186 29 A CA 1.666 53.690 52.037 -0.023 0.000 0.616 29 A CB -0.508 18.497 19.000 0.009 0.000 0.823 29 A HN 0.481 nan 8.150 nan 0.000 0.442 30 L N -0.529 120.666 121.223 -0.046 0.000 1.989 30 L HA -0.297 4.043 4.340 -0.000 0.000 0.211 30 L C 2.737 179.541 176.870 -0.111 0.000 1.071 30 L CA 1.664 56.466 54.840 -0.063 0.000 0.749 30 L CB -0.779 41.251 42.059 -0.048 0.000 0.890 30 L HN 0.494 nan 8.230 nan 0.000 0.431 31 C N -1.079 118.147 119.300 -0.125 0.000 2.419 31 C HA -0.137 4.323 4.460 -0.000 0.000 0.281 31 C C 2.894 177.713 174.990 -0.285 0.000 1.336 31 C CA 1.183 60.091 59.018 -0.183 0.000 1.770 31 C CB -1.053 26.591 27.740 -0.161 0.000 1.929 31 C HN 0.543 nan 8.230 nan 0.000 0.509 32 T N 1.100 115.484 114.554 -0.283 0.000 2.770 32 T HA -0.101 4.249 4.350 -0.000 0.000 0.263 32 T C 1.893 176.323 174.700 -0.451 0.000 1.039 32 T CA 0.878 62.702 62.100 -0.460 0.000 1.142 32 T CB -0.319 68.392 68.868 -0.262 0.000 0.868 32 T HN 0.375 nan 8.240 nan 0.000 0.435 33 L N 2.108 123.218 121.223 -0.187 0.000 1.989 33 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 33 L C 2.336 179.140 176.870 -0.109 0.000 1.071 33 L CA 1.878 56.674 54.840 -0.072 0.000 0.749 33 L CB -1.094 40.947 42.059 -0.029 0.000 0.890 33 L HN 0.380 nan 8.230 nan 0.000 0.431 34 N N -0.693 117.893 118.700 -0.190 0.000 2.061 34 N HA -0.196 4.545 4.740 -0.000 0.000 0.193 34 N C 1.661 176.967 175.510 -0.340 0.000 1.030 34 N CA 1.945 54.819 53.050 -0.293 0.000 0.856 34 N CB 0.175 38.477 38.487 -0.308 0.000 1.023 34 N HN 0.337 nan 8.380 nan 0.000 0.424 35 S N -0.504 114.979 115.700 -0.362 0.000 2.402 35 S HA -0.069 4.401 4.470 -0.000 0.000 0.229 35 S C 0.411 175.030 174.600 0.032 0.000 1.021 35 S CA 0.690 58.690 58.200 -0.334 0.000 0.974 35 S CB -0.241 62.521 63.200 -0.730 0.000 0.800 35 S HN 0.457 nan 8.310 nan 0.000 0.484 36 W N 1.266 122.562 121.300 -0.007 0.000 1.889 36 W HA 0.538 5.198 4.660 0.000 0.000 0.373 36 W C 0.329 176.868 176.519 0.033 0.000 0.663 36 W CA -0.665 56.688 57.345 0.013 0.000 2.177 36 W CB 0.176 29.638 29.460 0.004 0.000 1.819 36 W HN 0.186 nan 8.180 nan 0.000 0.505 37 L N -1.317 120.088 121.223 0.303 0.000 1.362 37 L HA 0.035 4.375 4.340 -0.000 0.000 0.100 37 L C 1.308 178.389 176.870 0.352 0.000 1.446 37 L CA 0.593 55.599 54.840 0.276 0.000 1.142 37 L CB -0.228 41.996 42.059 0.275 0.000 2.348 37 L HN -0.052 nan 8.230 nan 0.000 0.458 38 H N 0.212 119.334 119.070 0.087 0.000 2.572 38 H HA 0.384 4.940 4.556 -0.000 0.000 0.278 38 H C 0.806 176.200 175.328 0.110 0.000 1.050 38 H CA 0.369 56.462 56.048 0.075 0.000 1.168 38 H CB -0.705 29.085 29.762 0.046 0.000 1.316 38 H HN 0.304 nan 8.280 nan 0.000 0.610 39 S N -0.683 115.178 115.700 0.268 0.000 2.738 39 S HA 0.680 5.150 4.470 -0.000 0.000 0.284 39 S C 0.561 175.225 174.600 0.106 0.000 1.146 39 S CA -0.169 58.166 58.200 0.225 0.000 0.997 39 S CB 2.025 65.417 63.200 0.319 0.000 1.081 39 S HN 0.570 nan 8.310 nan 0.000 0.553 40 G N 0.756 109.573 108.800 0.028 0.000 3.067 40 G HA2 0.077 4.037 3.960 -0.000 0.000 0.686 40 G HA3 0.077 4.037 3.960 -0.000 0.000 0.686 40 G C -1.029 173.898 174.900 0.046 0.000 1.119 40 G CA -0.955 44.098 45.100 -0.078 0.000 0.790 40 G HN 0.963 nan 8.290 nan 0.000 0.605 41 H N 1.752 120.836 119.070 0.022 0.000 2.886 41 H HA 0.275 4.831 4.556 -0.000 0.000 0.329 41 H C 1.405 176.744 175.328 0.019 0.000 1.044 41 H CA 0.166 56.226 56.048 0.020 0.000 1.456 41 H CB 0.662 30.427 29.762 0.005 0.000 1.464 41 H HN 0.526 nan 8.280 nan 0.000 0.573 42 R N 2.214 122.805 120.500 0.152 0.000 2.389 42 R HA 0.018 4.358 4.340 -0.000 0.000 0.295 42 R C 0.499 176.837 176.300 0.063 0.000 1.075 42 R CA -0.498 55.654 56.100 0.087 0.000 1.005 42 R CB 0.820 31.164 30.300 0.073 0.000 0.987 42 R HN 0.591 nan 8.270 nan 0.000 0.452 43 E N 4.766 124.994 120.200 0.046 0.000 2.752 43 E HA -0.138 4.212 4.350 -0.000 0.000 0.241 43 E C -0.143 176.467 176.600 0.018 0.000 1.016 43 E CA 0.428 56.841 56.400 0.023 0.000 0.952 43 E CB 0.244 29.956 29.700 0.020 0.000 0.921 43 E HN 0.425 nan 8.360 nan 0.000 0.515 44 R N 4.914 125.404 120.500 -0.017 0.000 2.570 44 R HA 0.184 4.524 4.340 -0.000 0.000 0.277 44 R C -2.061 174.267 176.300 0.046 0.000 1.039 44 R CA -0.996 55.100 56.100 -0.007 0.000 1.065 44 R CB -0.091 30.123 30.300 -0.144 0.000 0.964 44 R HN 0.127 nan 8.270 nan 0.000 0.428 45 P HA 0.127 nan 4.420 nan 0.000 0.277 45 P C -0.611 176.839 177.300 0.249 0.000 1.240 45 P CA -0.485 62.716 63.100 0.167 0.000 0.798 45 P CB 1.015 32.817 31.700 0.169 0.000 0.979 46 A N 2.845 125.775 122.820 0.183 0.000 2.609 46 A HA 0.009 4.329 4.320 -0.000 0.000 0.232 46 A C -0.043 177.714 177.584 0.289 0.000 1.041 46 A CA 0.038 52.204 52.037 0.215 0.000 0.753 46 A CB -0.811 18.260 19.000 0.119 0.000 0.966 46 A HN 0.582 nan 8.150 nan 0.000 0.510 47 F N 2.693 122.762 119.950 0.198 0.000 2.427 47 F HA 0.609 5.136 4.527 -0.000 0.000 0.352 47 F C -0.119 175.647 175.800 -0.057 0.000 1.100 47 F CA -0.398 57.630 58.000 0.046 0.000 1.191 47 F CB 0.475 39.471 39.000 -0.007 0.000 1.128 47 F HN 0.408 nan 8.300 nan 0.000 0.533 48 I N 8.296 128.227 120.570 -1.065 0.000 2.500 48 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 48 I C -2.128 173.182 176.117 -1.345 0.000 1.063 48 I CA -1.914 58.783 61.300 -1.006 0.000 1.062 48 I CB 2.226 39.685 38.000 -0.901 0.000 1.223 48 I HN 0.447 nan 8.210 nan 0.000 0.435 49 P HA 0.014 nan 4.420 nan 0.000 0.232 49 P C -0.587 176.415 177.300 -0.497 0.000 1.738 49 P CA -0.114 62.545 63.100 -0.735 0.000 0.948 49 P CB -0.589 30.936 31.700 -0.293 0.000 1.943 50 Y N 0.724 120.820 120.300 -0.341 0.000 2.904 50 Y HA -0.124 4.426 4.550 0.000 0.000 0.336 50 Y C 2.287 178.098 175.900 -0.147 0.000 1.263 50 Y CA 0.623 58.642 58.100 -0.136 0.000 1.547 50 Y CB -0.089 38.260 38.460 -0.185 0.000 1.272 50 Y HN 0.358 nan 8.280 nan 0.000 0.596 51 H N 2.056 121.264 119.070 0.231 0.000 2.548 51 H HA -0.053 4.503 4.556 -0.000 0.000 0.265 51 H C 1.378 176.787 175.328 0.134 0.000 0.969 51 H CA 0.997 57.123 56.048 0.129 0.000 1.155 51 H CB 0.302 30.131 29.762 0.111 0.000 1.394 51 H HN 0.785 nan 8.280 nan 0.000 0.570 52 H N -0.629 118.530 119.070 0.149 0.000 2.539 52 H HA 0.216 4.772 4.556 -0.000 0.000 0.269 52 H C 0.401 175.760 175.328 0.053 0.000 0.980 52 H CA -0.052 56.037 56.048 0.069 0.000 1.152 52 H CB 0.071 29.846 29.762 0.021 0.000 1.407 52 H HN 0.147 nan 8.280 nan 0.000 0.564 53 L N 0.210 121.270 121.223 -0.271 0.000 2.301 53 L HA 0.440 4.780 4.340 -0.000 0.000 0.264 53 L C 0.222 177.051 176.870 -0.068 0.000 1.016 53 L CA -1.597 53.126 54.840 -0.195 0.000 0.821 53 L CB 1.354 43.250 42.059 -0.272 0.000 1.346 53 L HN -0.119 nan 8.230 nan 0.000 0.429 54 R N 0.849 121.343 120.500 -0.010 0.000 3.188 54 R HA -0.131 4.209 4.340 -0.000 0.000 0.247 54 R C -0.769 175.543 176.300 0.020 0.000 0.918 54 R CA 0.331 56.451 56.100 0.034 0.000 0.629 54 R CB -1.895 28.430 30.300 0.042 0.000 1.087 54 R HN 0.298 nan 8.270 nan 0.000 0.462 55 I N 1.188 121.774 120.570 0.027 0.000 2.529 55 I HA 0.086 4.256 4.170 -0.000 0.000 0.284 55 I C 0.799 176.879 176.117 -0.062 0.000 1.082 55 I CA 0.244 61.542 61.300 -0.003 0.000 1.406 55 I CB 0.819 38.827 38.000 0.012 0.000 1.405 55 I HN 0.183 nan 8.210 nan 0.000 0.548 56 R N 4.590 125.036 120.500 -0.090 0.000 2.513 56 R HA 0.200 4.540 4.340 -0.000 0.000 0.283 56 R C 0.744 176.958 176.300 -0.143 0.000 1.535 56 R CA -0.195 55.801 56.100 -0.174 0.000 1.315 56 R CB 0.884 31.092 30.300 -0.153 0.000 1.163 56 R HN 0.722 nan 8.270 nan 0.000 0.573 57 T N -2.125 112.332 114.554 -0.161 0.000 3.037 57 T HA 0.166 4.516 4.350 -0.000 0.000 0.251 57 T C 0.614 175.226 174.700 -0.147 0.000 1.079 57 T CA 0.306 62.335 62.100 -0.119 0.000 1.067 57 T CB 0.795 69.614 68.868 -0.082 0.000 0.948 57 T HN 0.327 nan 8.240 nan 0.000 0.496 58 K N 1.195 121.457 120.400 -0.230 0.000 2.572 58 K HA 0.512 4.832 4.320 -0.000 0.000 0.263 58 K C -3.308 173.079 176.600 -0.355 0.000 0.932 58 K CA -1.591 54.562 56.287 -0.224 0.000 0.838 58 K CB 1.647 34.044 32.500 -0.172 0.000 1.366 58 K HN -0.142 nan 8.250 nan 0.000 0.425 59 P HA 0.098 nan 4.420 nan 0.000 0.269 59 P C -0.780 176.260 177.300 -0.432 0.000 1.209 59 P CA -0.007 62.892 63.100 -0.335 0.000 0.776 59 P CB 0.232 31.820 31.700 -0.187 0.000 0.876 60 F N -0.015 119.672 119.950 -0.438 0.000 2.545 60 F HA -0.019 4.508 4.527 -0.000 0.000 0.348 60 F C 1.665 177.036 175.800 -0.714 0.000 1.163 60 F CA 0.414 57.922 58.000 -0.820 0.000 1.331 60 F CB 0.068 38.188 39.000 -1.467 0.000 1.138 60 F HN 0.237 nan 8.300 nan 0.000 0.602 61 S N 1.323 116.808 115.700 -0.359 0.000 2.763 61 S HA 0.090 4.560 4.470 -0.000 0.000 0.237 61 S C -1.021 173.700 174.600 0.202 0.000 0.966 61 S CA -0.303 57.898 58.200 0.003 0.000 1.017 61 S CB -0.983 62.331 63.200 0.189 0.000 0.780 61 S HN 0.573 nan 8.310 nan 0.000 0.476 62 W N -1.990 119.381 121.300 0.119 0.000 3.066 62 W HA 0.671 5.331 4.660 -0.000 0.000 0.330 62 W C 0.338 176.859 176.519 0.003 0.000 1.253 62 W CA -0.569 56.794 57.345 0.030 0.000 1.187 62 W CB -0.080 29.366 29.460 -0.023 0.000 1.434 62 W HN 0.220 nan 8.180 nan 0.000 0.572 63 G N 2.048 110.972 108.800 0.206 0.000 2.596 63 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.295 63 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.295 63 G C 0.458 175.360 174.900 0.004 0.000 1.240 63 G CA 1.480 46.621 45.100 0.067 0.000 0.985 63 G HN 1.422 nan 8.290 nan 0.000 0.555 64 D N 1.201 121.601 120.400 0.001 0.000 2.328 64 D HA 0.374 5.014 4.640 -0.000 0.000 0.226 64 D C 1.782 178.086 176.300 0.005 0.000 1.066 64 D CA 1.177 55.186 54.000 0.016 0.000 0.861 64 D CB -0.397 40.431 40.800 0.046 0.000 0.912 64 D HN 2.192 nan 8.370 nan 0.000 0.521 65 G N 0.684 109.459 108.800 -0.042 0.000 2.205 65 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.261 65 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.261 65 G C 0.950 175.861 174.900 0.019 0.000 0.980 65 G CA 0.346 45.394 45.100 -0.087 0.000 0.632 65 G HN 0.503 nan 8.290 nan 0.000 0.533 66 N N -0.295 118.474 118.700 0.116 0.000 2.159 66 N HA 0.213 4.953 4.740 -0.000 0.000 0.217 66 N C 0.004 175.546 175.510 0.053 0.000 1.223 66 N CA 0.039 53.145 53.050 0.093 0.000 0.896 66 N CB 0.404 38.874 38.487 -0.029 0.000 1.064 66 N HN 0.540 nan 8.380 nan 0.000 0.518 67 H N -0.651 118.448 119.070 0.048 0.000 2.469 67 H HA 0.312 4.868 4.556 -0.000 0.000 0.342 67 H C 0.187 175.479 175.328 -0.061 0.000 1.115 67 H CA -0.648 55.367 56.048 -0.055 0.000 1.204 67 H CB 1.275 30.930 29.762 -0.178 0.000 1.492 67 H HN 0.008 nan 8.280 nan 0.000 0.499 68 T N -0.478 114.103 114.554 0.045 0.000 2.856 68 T HA -0.040 4.310 4.350 -0.000 0.000 0.306 68 T C 1.383 176.127 174.700 0.074 0.000 1.062 68 T CA -0.407 61.617 62.100 -0.128 0.000 1.083 68 T CB 0.453 69.337 68.868 0.027 0.000 0.984 68 T HN 0.519 nan 8.240 nan 0.000 0.542 69 F N 0.626 120.427 119.950 -0.250 0.000 2.120 69 F HA 0.055 4.582 4.527 0.000 0.000 0.300 69 F C 1.258 176.594 175.800 -0.773 0.000 1.095 69 F CA 1.379 58.870 58.000 -0.847 0.000 1.249 69 F CB -0.105 38.123 39.000 -1.287 0.000 0.995 69 F HN 0.598 nan 8.300 nan 0.000 0.480 70 F N -1.208 118.801 119.950 0.097 0.000 2.963 70 F HA 0.164 4.691 4.527 -0.000 0.000 0.321 70 F C 0.118 175.962 175.800 0.073 0.000 1.234 70 F CA -0.816 57.216 58.000 0.053 0.000 1.296 70 F CB -0.700 38.347 39.000 0.078 0.000 0.981 70 F HN -0.180 nan 8.300 nan 0.000 0.507 71 H N 1.787 120.939 119.070 0.138 0.000 3.125 71 H HA -0.028 4.528 4.556 -0.000 0.000 0.310 71 H C 0.013 175.421 175.328 0.133 0.000 0.980 71 H CA 0.504 56.636 56.048 0.141 0.000 1.422 71 H CB 0.421 30.292 29.762 0.182 0.000 1.432 71 H HN 0.215 nan 8.280 nan 0.000 0.577 72 N N 6.094 124.590 118.700 -0.339 0.000 2.518 72 N HA 0.198 4.938 4.740 -0.000 0.000 0.254 72 N C -2.217 173.051 175.510 -0.404 0.000 0.979 72 N CA -2.462 50.443 53.050 -0.242 0.000 0.930 72 N CB 1.616 40.038 38.487 -0.108 0.000 1.152 72 N HN 0.410 nan 8.380 nan 0.000 0.505 73 P HA -0.128 nan 4.420 nan 0.000 0.216 73 P C 1.299 178.606 177.300 0.012 0.000 1.150 73 P CA 0.950 64.027 63.100 -0.038 0.000 0.843 73 P CB 0.359 32.127 31.700 0.112 0.000 0.787 74 R N 0.025 120.503 120.500 -0.036 0.000 2.115 74 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 74 R C 1.503 177.796 176.300 -0.012 0.000 1.111 74 R CA 1.877 57.948 56.100 -0.049 0.000 0.976 74 R CB -0.332 29.911 30.300 -0.096 0.000 0.870 74 R HN 0.218 nan 8.270 nan 0.000 0.445 75 V N -3.506 116.434 119.914 0.043 0.000 3.485 75 V HA 0.316 4.436 4.120 -0.000 0.000 0.280 75 V C -0.391 175.845 176.094 0.237 0.000 1.495 75 V CA -0.480 61.917 62.300 0.161 0.000 1.018 75 V CB 0.393 32.240 31.823 0.040 0.000 0.818 75 V HN -0.031 nan 8.190 nan 0.000 0.436 76 N N 3.707 122.457 118.700 0.082 0.000 2.501 76 N HA 0.497 5.237 4.740 -0.000 0.000 0.245 76 N C -2.928 172.580 175.510 -0.004 0.000 0.974 76 N CA -1.234 51.827 53.050 0.018 0.000 0.941 76 N CB 1.720 40.171 38.487 -0.060 0.000 1.122 76 N HN 0.373 nan 8.380 nan 0.000 0.507 77 P HA 0.240 nan 4.420 nan 0.000 0.276 77 P C 0.150 177.368 177.300 -0.137 0.000 1.252 77 P CA -0.429 62.432 63.100 -0.399 0.000 0.802 77 P CB 1.467 32.606 31.700 -0.936 0.000 1.035 78 L N 1.844 122.952 121.223 -0.191 0.000 2.468 78 L HA 0.204 4.544 4.340 -0.000 0.000 0.254 78 L C -1.015 175.781 176.870 -0.124 0.000 1.171 78 L CA -1.916 52.828 54.840 -0.159 0.000 0.809 78 L CB -0.188 41.734 42.059 -0.229 0.000 1.155 78 L HN 0.219 nan 8.230 nan 0.000 0.473 79 P HA -0.164 nan 4.420 nan 0.000 0.218 79 P C 1.167 178.495 177.300 0.046 0.000 1.146 79 P CA 1.411 64.529 63.100 0.030 0.000 0.820 79 P CB -0.080 31.610 31.700 -0.018 0.000 0.778 80 T N -5.609 108.873 114.554 -0.120 0.000 3.081 80 T HA 0.485 4.835 4.350 -0.000 0.000 0.250 80 T C 0.935 175.350 174.700 -0.474 0.000 1.100 80 T CA 0.295 62.299 62.100 -0.159 0.000 1.038 80 T CB -0.014 68.784 68.868 -0.118 0.000 0.962 80 T HN 0.301 nan 8.240 nan 0.000 0.516 81 G N 0.164 108.362 108.800 -1.003 0.000 2.331 81 G HA2 0.161 4.121 3.960 -0.000 0.000 0.402 81 G HA3 0.161 4.121 3.960 -0.000 0.000 0.402 81 G C -1.409 172.966 174.900 -0.875 0.000 1.275 81 G CA -1.158 42.821 45.100 -1.868 0.000 1.003 81 G HN 0.221 nan 8.290 nan 0.000 0.500 82 Y N 1.455 121.433 120.300 -0.537 0.000 2.457 82 Y HA 0.409 4.959 4.550 0.000 0.000 0.341 82 Y C 1.568 177.391 175.900 -0.128 0.000 1.240 82 Y CA 0.534 58.510 58.100 -0.206 0.000 1.437 82 Y CB 0.484 38.884 38.460 -0.100 0.000 1.328 82 Y HN 0.546 nan 8.280 nan 0.000 0.588 83 E N 1.712 122.007 120.200 0.158 0.000 2.374 83 E HA 0.100 4.450 4.350 -0.000 0.000 0.260 83 E C -0.276 176.375 176.600 0.085 0.000 1.101 83 E CA -0.928 55.540 56.400 0.113 0.000 0.907 83 E CB 0.600 30.404 29.700 0.173 0.000 1.014 83 E HN 0.339 nan 8.360 nan 0.000 0.427 84 K N 0.000 120.434 120.400 0.056 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.307 56.287 0.033 0.000 0.838 84 K CB 0.000 32.515 32.500 0.025 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543