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 2nqw_1_A DATA FIRST_RESID 4 DATA SEQUENCE LPFKVLGDGS YLFEGKTSLS DVRHYLDLPE NAFGELGDEV DTLSGLFLEI DATA SEQUENCE KQELPHVGDT AVYEPFRFQV TQXDKRRIIE IKIFPFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.773 176.870 -0.161 0.000 1.165 4 L CA 0.000 54.737 54.840 -0.171 0.000 0.813 4 L CB 0.000 41.856 42.059 -0.338 0.000 0.961 5 P HA 0.103 nan 4.420 nan 0.000 0.255 5 P C -0.566 176.662 177.300 -0.120 0.000 1.301 5 P CA 0.427 63.511 63.100 -0.027 0.000 0.817 5 P CB -0.224 31.551 31.700 0.124 0.000 1.259 6 F N -1.468 118.140 119.950 -0.570 0.000 2.645 6 F HA 0.696 5.226 4.527 0.005 0.000 0.310 6 F C -1.201 174.353 175.800 -0.409 0.000 1.102 6 F CA -1.453 56.093 58.000 -0.757 0.000 0.952 6 F CB 1.703 39.679 39.000 -1.707 0.000 1.326 6 F HN -0.463 nan 8.300 nan 0.000 0.456 7 K N 2.128 122.320 120.400 -0.346 0.000 2.259 7 K HA 0.648 4.968 4.320 0.001 0.000 0.252 7 K C -1.544 175.018 176.600 -0.063 0.000 0.936 7 K CA -1.194 54.917 56.287 -0.294 0.000 0.810 7 K CB 2.785 35.194 32.500 -0.151 0.000 1.143 7 K HN 0.537 nan 8.250 nan 0.000 0.427 8 V N 4.812 124.663 119.914 -0.105 0.000 2.364 8 V HA 0.253 4.374 4.120 0.001 0.000 0.272 8 V C -0.084 175.976 176.094 -0.057 0.000 1.036 8 V CA -0.649 61.686 62.300 0.058 0.000 0.880 8 V CB 0.503 32.365 31.823 0.066 0.000 0.991 8 V HN 0.568 nan 8.190 nan 0.000 0.460 9 L N 3.490 124.640 121.223 -0.122 0.000 2.360 9 L HA 0.484 4.824 4.340 0.001 0.000 0.271 9 L C 1.756 178.551 176.870 -0.125 0.000 1.057 9 L CA -0.225 54.541 54.840 -0.122 0.000 0.803 9 L CB 1.240 43.218 42.059 -0.135 0.000 1.207 9 L HN 0.705 nan 8.230 nan 0.000 0.445 10 G N 0.276 109.023 108.800 -0.088 0.000 2.470 10 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 10 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 10 G C 0.863 175.716 174.900 -0.078 0.000 1.121 10 G CA 0.669 45.727 45.100 -0.071 0.000 0.766 10 G HN 0.866 nan 8.290 nan 0.000 0.553 11 D N -0.575 119.769 120.400 -0.095 0.000 2.336 11 D HA 0.205 4.846 4.640 0.001 0.000 0.229 11 D C 1.669 177.901 176.300 -0.114 0.000 1.061 11 D CA 0.562 54.511 54.000 -0.086 0.000 0.875 11 D CB -0.528 40.228 40.800 -0.073 0.000 0.904 11 D HN 0.455 nan 8.370 nan 0.000 0.525 12 G N -0.037 108.659 108.800 -0.173 0.000 2.176 12 G HA2 -0.282 3.679 3.960 0.001 0.000 0.253 12 G HA3 -0.282 3.679 3.960 0.001 0.000 0.253 12 G C 0.432 175.076 174.900 -0.427 0.000 0.979 12 G CA 0.485 45.443 45.100 -0.237 0.000 0.641 12 G HN 0.828 nan 8.290 nan 0.000 0.530 13 S N -0.717 114.740 115.700 -0.404 0.000 2.713 13 S HA 0.865 5.336 4.470 0.001 0.000 0.277 13 S C -0.401 173.803 174.600 -0.660 0.000 1.168 13 S CA -0.607 57.344 58.200 -0.415 0.000 0.994 13 S CB 1.673 64.721 63.200 -0.253 0.000 1.054 13 S HN 0.642 nan 8.310 nan 0.000 0.555 14 Y N -1.085 119.341 120.300 0.210 0.000 2.553 14 Y HA 0.611 5.163 4.550 0.004 0.000 0.347 14 Y C -0.580 175.467 175.900 0.244 0.000 1.019 14 Y CA -1.080 57.192 58.100 0.287 0.000 1.032 14 Y CB 1.642 40.436 38.460 0.558 0.000 1.284 14 Y HN 0.552 nan 8.280 nan 0.000 0.466 15 L N 3.012 124.413 121.223 0.297 0.000 2.333 15 L HA 0.552 4.893 4.340 0.001 0.000 0.280 15 L C -1.314 175.646 176.870 0.151 0.000 1.004 15 L CA -0.416 54.550 54.840 0.211 0.000 0.820 15 L CB 1.173 43.276 42.059 0.073 0.000 1.247 15 L HN 0.504 nan 8.230 nan 0.000 0.416 16 F N 0.793 120.850 119.950 0.178 0.000 2.522 16 F HA 0.350 4.877 4.527 0.001 0.000 0.324 16 F C 0.593 176.435 175.800 0.069 0.000 1.077 16 F CA -0.697 57.390 58.000 0.144 0.000 0.944 16 F CB 1.848 40.915 39.000 0.112 0.000 1.175 16 F HN 0.411 nan 8.300 nan 0.000 0.468 17 E N 0.976 121.301 120.200 0.209 0.000 2.452 17 E HA 0.056 4.406 4.350 0.001 0.000 0.261 17 E C 0.960 177.632 176.600 0.121 0.000 0.987 17 E CA 0.336 56.811 56.400 0.125 0.000 0.926 17 E CB 0.753 30.506 29.700 0.089 0.000 0.934 17 E HN 0.925 nan 8.360 nan 0.000 0.452 18 G N 3.520 112.345 108.800 0.043 0.000 2.432 18 G HA2 -0.303 3.657 3.960 0.001 0.000 0.219 18 G HA3 -0.303 3.657 3.960 0.001 0.000 0.219 18 G C 1.178 176.063 174.900 -0.024 0.000 1.135 18 G CA 0.738 45.831 45.100 -0.013 0.000 0.767 18 G HN 0.565 nan 8.290 nan 0.000 0.550 19 K N 0.401 120.801 120.400 0.000 0.000 2.525 19 K HA 0.057 4.378 4.320 0.001 0.000 0.192 19 K C 0.143 176.749 176.600 0.010 0.000 1.029 19 K CA 0.325 56.608 56.287 -0.006 0.000 1.029 19 K CB -0.297 32.204 32.500 0.002 0.000 0.814 19 K HN 0.054 nan 8.250 nan 0.000 0.503 20 T N 2.880 117.463 114.554 0.048 0.000 2.902 20 T HA -0.007 4.344 4.350 0.001 0.000 0.301 20 T C 0.275 174.973 174.700 -0.005 0.000 1.012 20 T CA 0.014 62.166 62.100 0.085 0.000 1.151 20 T CB 0.925 69.927 68.868 0.222 0.000 0.946 20 T HN 0.463 nan 8.240 nan 0.000 0.542 21 S N 3.669 119.374 115.700 0.008 0.000 2.573 21 S HA 0.157 4.627 4.470 0.001 0.000 0.277 21 S C 1.542 176.097 174.600 -0.076 0.000 1.346 21 S CA -0.870 57.307 58.200 -0.039 0.000 1.034 21 S CB 0.285 63.474 63.200 -0.018 0.000 0.879 21 S HN 0.610 nan 8.310 nan 0.000 0.528 22 L N 1.792 122.943 121.223 -0.119 0.000 2.079 22 L HA -0.104 4.236 4.340 0.001 0.000 0.210 22 L C 3.032 179.907 176.870 0.008 0.000 1.081 22 L CA 1.561 56.334 54.840 -0.112 0.000 0.752 22 L CB -0.928 41.060 42.059 -0.117 0.000 0.896 22 L HN 0.927 nan 8.230 nan 0.000 0.433 23 S N -0.209 115.488 115.700 -0.004 0.000 2.368 23 S HA -0.198 4.272 4.470 0.001 0.000 0.225 23 S C 1.577 176.182 174.600 0.009 0.000 1.030 23 S CA 1.621 59.822 58.200 0.002 0.000 0.999 23 S CB -0.154 63.034 63.200 -0.019 0.000 0.844 23 S HN 0.404 nan 8.310 nan 0.000 0.459 24 D N 0.623 121.035 120.400 0.020 0.000 2.178 24 D HA -0.028 4.613 4.640 0.001 0.000 0.202 24 D C 2.052 178.449 176.300 0.162 0.000 0.974 24 D CA 0.835 54.883 54.000 0.080 0.000 0.841 24 D CB -0.483 40.426 40.800 0.181 0.000 0.953 24 D HN 0.294 nan 8.370 nan 0.000 0.478 25 V N 1.093 121.025 119.914 0.031 0.000 2.295 25 V HA -0.240 3.881 4.120 0.001 0.000 0.246 25 V C 2.433 178.489 176.094 -0.063 0.000 1.049 25 V CA 1.596 63.800 62.300 -0.160 0.000 1.024 25 V CB -0.366 31.208 31.823 -0.414 0.000 0.648 25 V HN 0.159 nan 8.190 nan 0.000 0.447 26 R N -0.772 119.726 120.500 -0.004 0.000 2.096 26 R HA -0.194 4.147 4.340 0.001 0.000 0.235 26 R C 2.314 178.586 176.300 -0.047 0.000 1.127 26 R CA 1.822 57.889 56.100 -0.055 0.000 0.968 26 R CB -0.568 29.695 30.300 -0.061 0.000 0.861 26 R HN 0.697 nan 8.270 nan 0.000 0.440 27 H N -0.103 118.884 119.070 -0.137 0.000 2.293 27 H HA -0.168 4.387 4.556 -0.002 0.000 0.300 27 H C 1.430 176.619 175.328 -0.231 0.000 1.082 27 H CA 1.873 57.785 56.048 -0.227 0.000 1.308 27 H CB -0.198 29.336 29.762 -0.380 0.000 1.375 27 H HN 0.147 nan 8.280 nan 0.000 0.495 28 Y N -0.211 120.033 120.300 -0.093 0.000 2.373 28 Y HA 0.044 4.598 4.550 0.007 0.000 0.293 28 Y C 1.916 177.648 175.900 -0.280 0.000 1.129 28 Y CA 0.725 58.683 58.100 -0.237 0.000 1.226 28 Y CB 0.155 38.372 38.460 -0.406 0.000 1.000 28 Y HN 0.222 nan 8.280 nan 0.000 0.549 29 L N -0.248 120.927 121.223 -0.079 0.000 2.667 29 L HA 0.088 4.429 4.340 0.001 0.000 0.232 29 L C -0.317 176.580 176.870 0.045 0.000 1.138 29 L CA 0.081 54.899 54.840 -0.038 0.000 0.921 29 L CB -0.115 41.937 42.059 -0.012 0.000 1.180 29 L HN 0.090 nan 8.230 nan 0.000 0.487 30 D N 1.441 121.823 120.400 -0.031 0.000 2.697 30 D HA -0.166 4.474 4.640 0.001 0.000 0.238 30 D C -0.247 176.069 176.300 0.027 0.000 1.152 30 D CA 0.905 54.897 54.000 -0.015 0.000 0.666 30 D CB -1.130 39.682 40.800 0.020 0.000 1.037 30 D HN 0.264 nan 8.370 nan 0.000 0.423 31 L N 0.358 121.571 121.223 -0.017 0.000 2.344 31 L HA 0.511 4.851 4.340 0.001 0.000 0.272 31 L C -1.326 175.506 176.870 -0.063 0.000 1.035 31 L CA -1.716 53.102 54.840 -0.038 0.000 0.807 31 L CB 0.970 42.928 42.059 -0.168 0.000 1.237 31 L HN -0.140 nan 8.230 nan 0.000 0.442 32 P HA 0.083 nan 4.420 nan 0.000 0.272 32 P C -0.032 177.215 177.300 -0.089 0.000 1.240 32 P CA -0.319 62.749 63.100 -0.052 0.000 0.791 32 P CB 0.907 32.588 31.700 -0.032 0.000 0.978 33 E N 0.541 120.707 120.200 -0.058 0.000 2.153 33 E HA -0.174 4.177 4.350 0.001 0.000 0.194 33 E C 1.137 177.698 176.600 -0.064 0.000 0.988 33 E CA 1.130 57.497 56.400 -0.055 0.000 0.811 33 E CB -0.161 29.523 29.700 -0.027 0.000 0.746 33 E HN 0.521 nan 8.360 nan 0.000 0.466 34 N N 0.162 118.829 118.700 -0.054 0.000 2.313 34 N HA 0.084 4.825 4.740 0.001 0.000 0.207 34 N C 1.109 176.589 175.510 -0.050 0.000 1.141 34 N CA 0.598 53.631 53.050 -0.028 0.000 0.830 34 N CB 0.242 38.733 38.487 0.007 0.000 1.008 34 N HN -0.003 nan 8.380 nan 0.000 0.481 35 A N 0.372 123.071 122.820 -0.200 0.000 1.948 35 A HA -0.069 4.251 4.320 0.001 0.000 0.220 35 A C 0.950 178.394 177.584 -0.233 0.000 1.177 35 A CA 1.062 52.916 52.037 -0.305 0.000 0.636 35 A CB -0.695 17.857 19.000 -0.748 0.000 0.815 35 A HN 0.278 nan 8.150 nan 0.000 0.449 36 F N -0.695 119.265 119.950 0.018 0.000 2.664 36 F HA 0.443 4.976 4.527 0.011 0.000 0.303 36 F C 1.632 177.267 175.800 -0.276 0.000 1.092 36 F CA -0.203 57.674 58.000 -0.206 0.000 1.305 36 F CB -0.666 38.137 39.000 -0.328 0.000 1.054 36 F HN 0.442 nan 8.300 nan 0.000 0.565 37 G N 0.906 109.782 108.800 0.127 0.000 2.641 37 G HA2 -0.384 3.576 3.960 0.001 0.000 0.254 37 G HA3 -0.384 3.576 3.960 0.001 0.000 0.254 37 G C 0.950 175.902 174.900 0.086 0.000 1.315 37 G CA 0.436 45.647 45.100 0.185 0.000 0.907 37 G HN 0.346 nan 8.290 nan 0.000 0.572 38 E N -0.660 119.614 120.200 0.123 0.000 2.110 38 E HA -0.039 4.311 4.350 0.001 0.000 0.193 38 E C 2.754 179.371 176.600 0.028 0.000 0.988 38 E CA 1.307 57.748 56.400 0.068 0.000 0.804 38 E CB -0.174 29.574 29.700 0.081 0.000 0.745 38 E HN 0.484 nan 8.360 nan 0.000 0.458 39 L N -0.144 121.093 121.223 0.024 0.000 2.046 39 L HA -0.110 4.231 4.340 0.001 0.000 0.208 39 L C 2.583 179.376 176.870 -0.128 0.000 1.077 39 L CA 1.247 56.056 54.840 -0.051 0.000 0.747 39 L CB -0.680 41.336 42.059 -0.071 0.000 0.896 39 L HN 0.326 nan 8.230 nan 0.000 0.432 40 G N -0.708 107.981 108.800 -0.185 0.000 2.448 40 G HA2 -0.240 3.721 3.960 0.001 0.000 0.219 40 G HA3 -0.240 3.721 3.960 0.001 0.000 0.219 40 G C 1.056 175.910 174.900 -0.077 0.000 1.127 40 G CA 0.615 45.626 45.100 -0.149 0.000 0.766 40 G HN 0.310 nan 8.290 nan 0.000 0.552 41 D N 0.536 120.911 120.400 -0.041 0.000 2.310 41 D HA -0.019 4.622 4.640 0.001 0.000 0.212 41 D C 2.129 178.409 176.300 -0.034 0.000 0.965 41 D CA 0.548 54.532 54.000 -0.025 0.000 0.879 41 D CB -0.005 40.790 40.800 -0.007 0.000 0.921 41 D HN 0.476 nan 8.370 nan 0.000 0.510 42 E N -0.138 120.035 120.200 -0.046 0.000 2.478 42 E HA 0.047 4.397 4.350 0.001 0.000 0.194 42 E C 0.628 177.195 176.600 -0.055 0.000 1.045 42 E CA -0.020 56.355 56.400 -0.043 0.000 0.868 42 E CB 0.769 30.445 29.700 -0.039 0.000 0.885 42 E HN 0.148 nan 8.360 nan 0.000 0.505 43 V N -3.122 116.747 119.914 -0.076 0.000 3.160 43 V HA 0.334 4.455 4.120 0.001 0.000 0.310 43 V C -0.284 175.755 176.094 -0.091 0.000 1.181 43 V CA -0.891 61.356 62.300 -0.088 0.000 1.047 43 V CB 2.130 33.881 31.823 -0.120 0.000 1.068 43 V HN -0.274 nan 8.190 nan 0.000 0.441 44 D N 0.603 120.949 120.400 -0.090 0.000 2.431 44 D HA 0.171 4.812 4.640 0.001 0.000 0.235 44 D C 1.041 177.275 176.300 -0.111 0.000 0.980 44 D CA 1.745 55.696 54.000 -0.082 0.000 0.912 44 D CB 0.638 41.402 40.800 -0.059 0.000 1.056 44 D HN 0.965 nan 8.370 nan 0.000 0.494 45 T N -1.844 112.628 114.554 -0.136 0.000 2.926 45 T HA 0.335 4.685 4.350 0.001 0.000 0.289 45 T C 0.975 175.524 174.700 -0.253 0.000 1.054 45 T CA -0.762 61.244 62.100 -0.157 0.000 1.015 45 T CB 1.929 70.733 68.868 -0.105 0.000 1.167 45 T HN -0.179 nan 8.240 nan 0.000 0.526 46 L N 1.379 122.432 121.223 -0.283 0.000 2.046 46 L HA 0.034 4.375 4.340 0.001 0.000 0.208 46 L C 2.682 179.361 176.870 -0.320 0.000 1.077 46 L CA 1.969 56.563 54.840 -0.411 0.000 0.747 46 L CB -1.225 40.614 42.059 -0.367 0.000 0.896 46 L HN 0.854 nan 8.230 nan 0.000 0.432 47 S N -0.283 115.304 115.700 -0.189 0.000 2.370 47 S HA -0.157 4.314 4.470 0.001 0.000 0.226 47 S C 1.896 176.443 174.600 -0.088 0.000 1.033 47 S CA 1.192 59.318 58.200 -0.123 0.000 1.011 47 S CB -0.985 62.157 63.200 -0.097 0.000 0.852 47 S HN 0.716 nan 8.310 nan 0.000 0.457 48 G N 1.443 110.168 108.800 -0.124 0.000 2.418 48 G HA2 -0.173 3.787 3.960 0.001 0.000 0.217 48 G HA3 -0.173 3.787 3.960 0.001 0.000 0.217 48 G C 1.384 176.196 174.900 -0.146 0.000 1.158 48 G CA 0.921 45.954 45.100 -0.111 0.000 0.771 48 G HN 0.432 nan 8.290 nan 0.000 0.545 49 L N -0.394 120.674 121.223 -0.258 0.000 2.046 49 L HA 0.123 4.463 4.340 0.001 0.000 0.208 49 L C 2.442 179.153 176.870 -0.265 0.000 1.077 49 L CA 1.568 56.202 54.840 -0.342 0.000 0.747 49 L CB -0.663 41.026 42.059 -0.616 0.000 0.896 49 L HN 0.224 nan 8.230 nan 0.000 0.432 50 F N -0.439 119.291 119.950 -0.367 0.000 2.095 50 F HA -0.257 4.270 4.527 0.000 0.000 0.298 50 F C 2.138 177.873 175.800 -0.109 0.000 1.104 50 F CA 1.879 59.744 58.000 -0.226 0.000 1.232 50 F CB -0.142 38.738 39.000 -0.200 0.000 0.987 50 F HN 0.036 nan 8.300 nan 0.000 0.475 51 L N -0.311 120.982 121.223 0.115 0.000 2.083 51 L HA -0.195 4.146 4.340 0.001 0.000 0.209 51 L C 2.307 179.165 176.870 -0.020 0.000 1.083 51 L CA 1.539 56.418 54.840 0.065 0.000 0.752 51 L CB -0.707 41.375 42.059 0.038 0.000 0.899 51 L HN 0.135 nan 8.230 nan 0.000 0.433 52 E N 0.809 120.972 120.200 -0.061 0.000 2.106 52 E HA -0.165 4.186 4.350 0.001 0.000 0.192 52 E C 2.068 178.632 176.600 -0.060 0.000 0.984 52 E CA 1.121 57.483 56.400 -0.063 0.000 0.806 52 E CB -0.059 29.588 29.700 -0.089 0.000 0.750 52 E HN 0.418 nan 8.360 nan 0.000 0.458 53 I N 0.108 120.617 120.570 -0.101 0.000 2.233 53 I HA -0.197 3.974 4.170 0.001 0.000 0.243 53 I C 2.017 178.076 176.117 -0.095 0.000 1.093 53 I CA 0.954 62.204 61.300 -0.083 0.000 1.380 53 I CB -0.092 37.839 38.000 -0.115 0.000 1.067 53 I HN -0.027 nan 8.210 nan 0.000 0.413 54 K N -0.145 120.169 120.400 -0.143 0.000 2.284 54 K HA 0.071 4.392 4.320 0.001 0.000 0.198 54 K C 0.375 176.967 176.600 -0.014 0.000 1.048 54 K CA 0.291 56.523 56.287 -0.092 0.000 0.987 54 K CB 0.035 32.465 32.500 -0.118 0.000 0.800 54 K HN 0.188 nan 8.250 nan 0.000 0.486 55 Q N 0.923 120.721 119.800 -0.004 0.000 2.468 55 Q HA -0.197 4.143 4.340 0.001 0.000 0.289 55 Q C -0.456 175.561 176.000 0.028 0.000 1.299 55 Q CA 1.283 57.092 55.803 0.010 0.000 0.838 55 Q CB -2.095 26.646 28.738 0.004 0.000 1.195 55 Q HN 0.752 nan 8.270 nan 0.000 0.456 56 E N -1.998 118.232 120.200 0.049 0.000 2.423 56 E HA 0.565 4.915 4.350 0.001 0.000 0.280 56 E C -1.024 175.620 176.600 0.074 0.000 1.030 56 E CA -1.191 55.247 56.400 0.063 0.000 0.812 56 E CB 0.720 30.469 29.700 0.081 0.000 1.313 56 E HN -0.043 nan 8.360 nan 0.000 0.456 57 L N 2.318 123.574 121.223 0.056 0.000 2.453 57 L HA 0.269 4.610 4.340 0.001 0.000 0.272 57 L C -1.880 175.006 176.870 0.027 0.000 1.182 57 L CA -0.786 54.064 54.840 0.016 0.000 0.858 57 L CB -0.142 41.900 42.059 -0.028 0.000 1.120 57 L HN 0.492 nan 8.230 nan 0.000 0.474 58 P HA 0.324 nan 4.420 nan 0.000 0.279 58 P C -1.259 175.944 177.300 -0.161 0.000 1.252 58 P CA -0.477 62.638 63.100 0.025 0.000 0.811 58 P CB 1.175 32.863 31.700 -0.020 0.000 1.035 59 H N -1.549 117.542 119.070 0.036 0.000 2.865 59 H HA 0.337 4.894 4.556 0.001 0.000 0.372 59 H C -0.363 174.963 175.328 -0.004 0.000 1.173 59 H CA -0.953 55.105 56.048 0.017 0.000 1.147 59 H CB 1.452 31.237 29.762 0.039 0.000 1.805 59 H HN -0.011 nan 8.280 nan 0.000 0.553 60 V N 1.776 121.762 119.914 0.119 0.000 2.694 60 V HA 0.168 4.289 4.120 0.001 0.000 0.306 60 V C 1.401 177.555 176.094 0.101 0.000 1.054 60 V CA 1.980 64.320 62.300 0.068 0.000 1.161 60 V CB 0.418 32.272 31.823 0.053 0.000 0.916 60 V HN 1.175 nan 8.190 nan 0.000 0.490 61 G N 3.585 112.438 108.800 0.090 0.000 2.213 61 G HA2 -0.192 3.769 3.960 0.001 0.000 0.236 61 G HA3 -0.192 3.769 3.960 0.001 0.000 0.236 61 G C -0.037 174.961 174.900 0.164 0.000 0.991 61 G CA 0.053 45.224 45.100 0.117 0.000 0.629 61 G HN 0.686 nan 8.290 nan 0.000 0.517 62 D N 1.630 122.146 120.400 0.193 0.000 2.399 62 D HA 0.515 5.156 4.640 0.001 0.000 0.241 62 D C 1.061 177.642 176.300 0.468 0.000 1.133 62 D CA 1.353 55.544 54.000 0.317 0.000 0.890 62 D CB 1.180 42.235 40.800 0.424 0.000 1.201 62 D HN 0.594 nan 8.370 nan 0.000 0.432 63 T N -2.141 112.681 114.554 0.446 0.000 2.916 63 T HA 0.859 5.209 4.350 0.001 0.000 0.292 63 T C -0.801 174.027 174.700 0.213 0.000 1.064 63 T CA -0.964 61.396 62.100 0.434 0.000 1.011 63 T CB 2.001 71.007 68.868 0.230 0.000 1.152 63 T HN 0.394 nan 8.240 nan 0.000 0.510 64 A N 0.853 123.767 122.820 0.157 0.000 2.594 64 A HA 0.758 5.078 4.320 0.001 0.000 0.295 64 A C -1.320 176.346 177.584 0.136 0.000 1.071 64 A CA -0.793 51.209 52.037 -0.059 0.000 0.685 64 A CB 1.818 20.491 19.000 -0.545 0.000 1.285 64 A HN 0.964 nan 8.150 nan 0.000 0.405 65 V N 1.104 121.074 119.914 0.093 0.000 2.604 65 V HA 0.561 4.682 4.120 0.001 0.000 0.305 65 V C -1.428 174.793 176.094 0.213 0.000 1.043 65 V CA -0.330 62.018 62.300 0.080 0.000 0.888 65 V CB 1.682 33.496 31.823 -0.014 0.000 0.995 65 V HN 0.852 nan 8.190 nan 0.000 0.429 66 Y N 3.072 123.459 120.300 0.145 0.000 2.475 66 Y HA 0.404 4.952 4.550 -0.002 0.000 0.343 66 Y C 0.389 176.394 175.900 0.176 0.000 1.068 66 Y CA -0.593 57.641 58.100 0.223 0.000 1.307 66 Y CB 0.856 39.569 38.460 0.421 0.000 1.097 66 Y HN 0.657 nan 8.280 nan 0.000 0.530 67 E N 6.129 126.227 120.200 -0.170 0.000 2.502 67 E HA 0.001 4.352 4.350 0.001 0.000 0.261 67 E C -1.825 174.655 176.600 -0.200 0.000 0.974 67 E CA -0.752 55.544 56.400 -0.173 0.000 0.936 67 E CB 0.883 30.470 29.700 -0.189 0.000 0.926 67 E HN 0.494 nan 8.360 nan 0.000 0.459 68 P HA 0.098 nan 4.420 nan 0.000 0.257 68 P C -0.338 176.672 177.300 -0.483 0.000 1.325 68 P CA 0.103 62.940 63.100 -0.438 0.000 0.850 68 P CB 0.072 31.507 31.700 -0.442 0.000 1.324 69 F N 0.848 120.738 119.950 -0.099 0.000 2.379 69 F HA 0.476 5.000 4.527 -0.005 0.000 0.332 69 F C 1.310 176.861 175.800 -0.415 0.000 1.096 69 F CA -0.764 57.071 58.000 -0.275 0.000 1.105 69 F CB 1.384 40.145 39.000 -0.398 0.000 1.189 69 F HN -0.304 nan 8.300 nan 0.000 0.515 70 R N 2.501 122.864 120.500 -0.228 0.000 2.561 70 R HA 0.597 4.937 4.340 0.001 0.000 0.297 70 R C -2.051 174.183 176.300 -0.109 0.000 0.969 70 R CA -0.585 55.368 56.100 -0.245 0.000 0.879 70 R CB 1.077 31.200 30.300 -0.295 0.000 1.178 70 R HN 0.530 nan 8.270 nan 0.000 0.445 71 F N 1.590 121.774 119.950 0.389 0.000 2.546 71 F HA 0.433 4.958 4.527 -0.002 0.000 0.320 71 F C -0.009 176.124 175.800 0.555 0.000 1.076 71 F CA -0.632 57.656 58.000 0.480 0.000 0.928 71 F CB 2.136 41.416 39.000 0.466 0.000 1.189 71 F HN 0.390 nan 8.300 nan 0.000 0.465 72 Q N 1.467 121.661 119.800 0.658 0.000 2.305 72 Q HA 0.568 4.909 4.340 0.001 0.000 0.271 72 Q C -1.857 174.251 176.000 0.180 0.000 1.046 72 Q CA -0.766 55.317 55.803 0.465 0.000 0.798 72 Q CB 2.561 31.580 28.738 0.468 0.000 1.286 72 Q HN 0.557 nan 8.270 nan 0.000 0.435 73 V N 3.954 123.845 119.914 -0.038 0.000 2.415 73 V HA 0.068 4.189 4.120 0.001 0.000 0.267 73 V C 1.190 177.268 176.094 -0.027 0.000 1.042 73 V CA 0.933 63.122 62.300 -0.185 0.000 1.000 73 V CB 0.604 32.219 31.823 -0.346 0.000 1.015 73 V HN 1.038 nan 8.190 nan 0.000 0.478 74 T N 1.528 116.079 114.554 -0.006 0.000 3.015 74 T HA 0.256 4.607 4.350 0.001 0.000 0.250 74 T C 0.540 175.242 174.700 0.002 0.000 1.057 74 T CA 0.140 62.251 62.100 0.018 0.000 1.066 74 T CB 0.394 69.280 68.868 0.029 0.000 0.959 74 T HN 0.600 nan 8.240 nan 0.000 0.488 78 K N -1.156 119.230 120.400 -0.025 0.000 2.211 78 K HA 0.114 4.435 4.320 0.001 0.000 0.203 78 K C 1.136 177.713 176.600 -0.038 0.000 1.050 78 K CA 0.882 57.154 56.287 -0.026 0.000 0.945 78 K CB 0.185 32.674 32.500 -0.019 0.000 0.732 78 K HN 0.167 nan 8.250 nan 0.000 0.451 79 R N -0.560 119.915 120.500 -0.042 0.000 2.556 79 R HA 0.217 4.557 4.340 0.001 0.000 0.276 79 R C 0.110 176.375 176.300 -0.058 0.000 0.931 79 R CA 0.096 56.165 56.100 -0.051 0.000 1.061 79 R CB 0.939 31.216 30.300 -0.038 0.000 1.432 79 R HN -0.008 nan 8.270 nan 0.000 0.547 80 R N 0.351 120.818 120.500 -0.055 0.000 2.750 80 R HA 0.509 4.850 4.340 0.001 0.000 0.281 80 R C -0.368 175.890 176.300 -0.070 0.000 0.972 80 R CA -0.858 55.207 56.100 -0.059 0.000 0.912 80 R CB 2.219 32.492 30.300 -0.045 0.000 1.187 80 R HN -0.123 nan 8.270 nan 0.000 0.464 81 I N 4.372 124.889 120.570 -0.089 0.000 2.587 81 I HA -0.037 4.133 4.170 0.001 0.000 0.284 81 I C 1.621 177.692 176.117 -0.076 0.000 1.134 81 I CA 0.572 61.805 61.300 -0.112 0.000 1.410 81 I CB 0.441 38.338 38.000 -0.172 0.000 1.392 81 I HN 0.683 nan 8.210 nan 0.000 0.545 82 I N 2.083 122.618 120.570 -0.058 0.000 4.035 82 I HA 0.393 4.564 4.170 0.001 0.000 0.321 82 I C 0.511 176.621 176.117 -0.012 0.000 1.289 82 I CA 0.162 61.444 61.300 -0.030 0.000 1.236 82 I CB 0.468 38.454 38.000 -0.023 0.000 1.076 82 I HN 0.545 nan 8.210 nan 0.000 0.418 83 E N 1.633 121.822 120.200 -0.018 0.000 2.321 83 E HA 0.605 4.956 4.350 0.001 0.000 0.278 83 E C -1.622 174.985 176.600 0.012 0.000 0.902 83 E CA -0.703 55.709 56.400 0.020 0.000 0.758 83 E CB 2.876 32.590 29.700 0.023 0.000 1.213 83 E HN 0.264 nan 8.360 nan 0.000 0.426 84 I N 3.571 124.189 120.570 0.079 0.000 2.465 84 I HA 0.308 4.479 4.170 0.001 0.000 0.291 84 I C -0.357 175.902 176.117 0.237 0.000 1.014 84 I CA -0.840 60.528 61.300 0.112 0.000 1.093 84 I CB 1.952 39.997 38.000 0.074 0.000 1.267 84 I HN 0.351 nan 8.210 nan 0.000 0.431 85 K N 7.030 127.569 120.400 0.231 0.000 2.234 85 K HA 0.527 4.847 4.320 0.001 0.000 0.282 85 K C -1.032 175.807 176.600 0.398 0.000 1.039 85 K CA -0.310 56.117 56.287 0.234 0.000 0.928 85 K CB 0.820 33.345 32.500 0.041 0.000 1.039 85 K HN 0.531 nan 8.250 nan 0.000 0.470 86 I N 5.579 126.429 120.570 0.466 0.000 2.339 86 I HA 0.204 4.374 4.170 0.001 0.000 0.290 86 I C -0.142 176.265 176.117 0.482 0.000 0.994 86 I CA -0.840 60.799 61.300 0.565 0.000 1.191 86 I CB 0.760 39.153 38.000 0.655 0.000 1.343 86 I HN 0.549 nan 8.210 nan 0.000 0.458 87 F N 6.888 127.023 119.950 0.308 0.000 2.485 87 F HA 0.212 4.739 4.527 -0.001 0.000 0.327 87 F C -1.666 174.323 175.800 0.314 0.000 1.203 87 F CA -1.304 56.836 58.000 0.234 0.000 1.295 87 F CB 0.045 39.135 39.000 0.149 0.000 1.191 87 F HN 0.250 nan 8.300 nan 0.000 0.588 88 P HA 0.059 nan 4.420 nan 0.000 0.267 88 P C -1.193 176.261 177.300 0.258 0.000 1.200 88 P CA 0.246 63.444 63.100 0.163 0.000 0.772 88 P CB 0.154 31.880 31.700 0.043 0.000 0.855 89 F N -0.687 119.365 119.950 0.170 0.000 2.613 89 F HA 0.653 5.178 4.527 -0.004 0.000 0.314 89 F C 0.182 175.995 175.800 0.022 0.000 1.075 89 F CA -1.352 56.678 58.000 0.051 0.000 0.945 89 F CB 1.053 40.036 39.000 -0.029 0.000 1.310 89 F HN 0.241 nan 8.300 nan 0.000 0.467 90 E N 0.000 120.280 120.200 0.133 0.000 2.725 90 E HA 0.000 4.351 4.350 0.001 0.000 0.291 90 E CA 0.000 56.434 56.400 0.056 0.000 0.976 90 E CB 0.000 29.710 29.700 0.016 0.000 0.812 90 E HN 0.000 nan 8.360 nan 0.000 0.440