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 3oat_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.221 176.300 -0.132 0.000 1.140 1 M CA 0.000 55.191 55.300 -0.182 0.000 0.988 1 M CB 0.000 32.422 32.600 -0.296 0.000 1.302 2 F N 4.281 124.221 119.950 -0.017 0.000 2.512 2 F HA 0.496 5.023 4.527 -0.000 0.000 0.350 2 F C 0.875 176.656 175.800 -0.031 0.000 1.212 2 F CA 0.232 58.232 58.000 0.000 0.000 1.099 2 F CB 0.248 39.249 39.000 0.002 0.000 1.238 2 F HN 0.250 nan 8.300 nan 0.000 0.600 3 T N 4.565 119.219 114.554 0.168 0.000 2.771 3 T HA 0.723 5.073 4.350 -0.000 0.000 0.281 3 T C -0.458 174.279 174.700 0.062 0.000 0.982 3 T CA -0.568 61.571 62.100 0.065 0.000 0.978 3 T CB 0.376 69.256 68.868 0.020 0.000 0.930 3 T HN 0.327 nan 8.240 nan 0.000 0.447 4 I N 5.595 126.165 120.570 0.000 0.000 2.418 4 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 4 I C 0.245 176.328 176.117 -0.057 0.000 1.008 4 I CA -0.960 60.332 61.300 -0.014 0.000 1.104 4 I CB 1.534 39.510 38.000 -0.040 0.000 1.264 4 I HN 0.754 nan 8.210 nan 0.000 0.438 5 N N 6.204 124.881 118.700 -0.039 0.000 2.456 5 N HA 0.817 5.557 4.740 -0.000 0.000 0.288 5 N C -0.842 174.633 175.510 -0.058 0.000 1.059 5 N CA -0.704 52.317 53.050 -0.048 0.000 0.946 5 N CB 2.416 40.883 38.487 -0.032 0.000 1.150 5 N HN 0.539 nan 8.380 nan 0.000 0.479 6 A N 1.394 124.177 122.820 -0.062 0.000 2.569 6 A HA 0.525 4.845 4.320 -0.000 0.000 0.290 6 A C -1.091 176.466 177.584 -0.045 0.000 1.136 6 A CA -0.791 51.207 52.037 -0.064 0.000 0.710 6 A CB 1.747 20.704 19.000 -0.072 0.000 1.303 6 A HN 0.763 nan 8.150 nan 0.000 0.413 7 E N -0.301 119.876 120.200 -0.038 0.000 2.263 7 E HA 0.545 4.895 4.350 -0.000 0.000 0.264 7 E C -0.904 175.690 176.600 -0.010 0.000 0.923 7 E CA -1.027 55.360 56.400 -0.022 0.000 0.802 7 E CB 2.225 31.914 29.700 -0.018 0.000 1.228 7 E HN 0.579 nan 8.360 nan 0.000 0.417 8 V N 0.200 120.114 119.914 -0.001 0.000 2.583 8 V HA 0.360 4.480 4.120 -0.000 0.000 0.287 8 V C 0.211 176.315 176.094 0.017 0.000 1.051 8 V CA -0.766 61.541 62.300 0.012 0.000 1.010 8 V CB 0.512 32.342 31.823 0.012 0.000 0.988 8 V HN 0.558 nan 8.190 nan 0.000 0.478 9 R N 2.896 123.413 120.500 0.028 0.000 2.442 9 R HA 0.240 4.580 4.340 -0.000 0.000 0.291 9 R C 0.446 176.762 176.300 0.027 0.000 1.069 9 R CA -0.482 55.637 56.100 0.031 0.000 1.022 9 R CB 0.795 31.123 30.300 0.047 0.000 0.976 9 R HN 0.807 nan 8.270 nan 0.000 0.443 10 K N 0.882 121.295 120.400 0.022 0.000 2.356 10 K HA 0.106 4.426 4.320 -0.000 0.000 0.195 10 K C 0.233 176.845 176.600 0.020 0.000 1.037 10 K CA 0.702 57.000 56.287 0.019 0.000 1.014 10 K CB 0.414 32.922 32.500 0.014 0.000 0.815 10 K HN 0.468 nan 8.250 nan 0.000 0.507 11 E N 0.286 120.500 120.200 0.024 0.000 2.299 11 E HA 0.313 4.663 4.350 -0.000 0.000 0.265 11 E C -1.194 175.424 176.600 0.029 0.000 0.911 11 E CA -0.952 55.462 56.400 0.024 0.000 0.789 11 E CB 1.617 31.330 29.700 0.022 0.000 1.246 11 E HN 0.095 nan 8.360 nan 0.000 0.427 12 Q N 0.441 120.256 119.800 0.026 0.000 2.377 12 Q HA 0.732 5.072 4.340 -0.000 0.000 0.279 12 Q C -0.667 175.345 176.000 0.020 0.000 1.049 12 Q CA -0.420 55.400 55.803 0.028 0.000 0.825 12 Q CB 2.050 30.806 28.738 0.030 0.000 1.401 12 Q HN 0.672 nan 8.270 nan 0.000 0.404 13 G N 1.526 110.337 108.800 0.018 0.000 2.357 13 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.643 13 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.643 13 G C -0.200 174.706 174.900 0.010 0.000 1.358 13 G CA -0.198 44.908 45.100 0.009 0.000 0.986 13 G HN 0.964 nan 8.290 nan 0.000 0.620 14 K N -0.527 119.875 120.400 0.003 0.000 2.160 14 K HA 0.019 4.339 4.320 -0.000 0.000 0.206 14 K C 2.308 178.915 176.600 0.011 0.000 1.047 14 K CA 2.699 58.989 56.287 0.005 0.000 0.930 14 K CB -0.569 31.931 32.500 -0.000 0.000 0.720 14 K HN 1.123 nan 8.250 nan 0.000 0.450 15 G N 0.921 109.727 108.800 0.011 0.000 2.552 15 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 15 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 15 G C 1.727 176.638 174.900 0.017 0.000 1.240 15 G CA 1.359 46.467 45.100 0.013 0.000 0.796 15 G HN 0.496 nan 8.290 nan 0.000 0.568 16 A N 0.514 123.346 122.820 0.020 0.000 1.858 16 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 16 A C 2.705 180.309 177.584 0.034 0.000 1.190 16 A CA 2.490 54.542 52.037 0.026 0.000 0.617 16 A CB -0.928 18.089 19.000 0.028 0.000 0.827 16 A HN 0.373 nan 8.150 nan 0.000 0.443 17 S N -0.099 115.624 115.700 0.039 0.000 2.390 17 S HA -0.304 4.166 4.470 -0.000 0.000 0.234 17 S C 2.064 176.694 174.600 0.050 0.000 1.063 17 S CA 1.849 60.081 58.200 0.054 0.000 1.108 17 S CB -0.481 62.745 63.200 0.043 0.000 0.975 17 S HN 0.616 nan 8.310 nan 0.000 0.442 18 R N 0.729 121.248 120.500 0.033 0.000 2.088 18 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 18 R C 2.664 178.977 176.300 0.023 0.000 1.136 18 R CA 1.338 57.453 56.100 0.026 0.000 0.926 18 R CB -0.423 29.888 30.300 0.018 0.000 0.837 18 R HN 0.344 nan 8.270 nan 0.000 0.429 19 R N 0.705 121.218 120.500 0.021 0.000 2.140 19 R HA -0.214 4.126 4.340 -0.000 0.000 0.250 19 R C 2.432 178.745 176.300 0.022 0.000 1.150 19 R CA 1.589 57.700 56.100 0.018 0.000 0.966 19 R CB -0.597 29.714 30.300 0.018 0.000 0.869 19 R HN 0.243 nan 8.270 nan 0.000 0.445 20 L N 0.455 121.698 121.223 0.033 0.000 1.970 20 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 20 L C 2.603 179.500 176.870 0.044 0.000 1.071 20 L CA 1.613 56.478 54.840 0.043 0.000 0.751 20 L CB -0.230 41.867 42.059 0.063 0.000 0.889 20 L HN 0.195 nan 8.230 nan 0.000 0.432 21 R N -0.398 120.131 120.500 0.049 0.000 2.152 21 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 21 R C 2.169 178.457 176.300 -0.019 0.000 1.117 21 R CA 1.051 57.165 56.100 0.022 0.000 0.981 21 R CB -0.614 29.691 30.300 0.008 0.000 0.870 21 R HN 0.394 nan 8.270 nan 0.000 0.451 22 A N 1.759 124.574 122.820 -0.007 0.000 2.024 22 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 22 A C 2.059 179.637 177.584 -0.010 0.000 1.164 22 A CA 1.643 53.672 52.037 -0.014 0.000 0.643 22 A CB -0.257 18.741 19.000 -0.003 0.000 0.806 22 A HN 0.364 nan 8.150 nan 0.000 0.451 23 A N -1.177 121.645 122.820 0.003 0.000 2.462 23 A HA 0.388 4.708 4.320 -0.000 0.000 0.261 23 A C 0.777 178.372 177.584 0.018 0.000 1.323 23 A CA 0.458 52.501 52.037 0.010 0.000 0.913 23 A CB -0.820 18.189 19.000 0.014 0.000 1.028 23 A HN 0.643 nan 8.150 nan 0.000 0.511 24 N N -0.812 117.895 118.700 0.011 0.000 2.681 24 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 24 N C -0.396 175.177 175.510 0.106 0.000 1.133 24 N CA 1.339 54.413 53.050 0.040 0.000 0.732 24 N CB -0.790 37.730 38.487 0.056 0.000 1.107 24 N HN 0.462 nan 8.380 nan 0.000 0.559 25 K N -0.004 120.445 120.400 0.082 0.000 2.221 25 K HA 0.596 4.916 4.320 -0.000 0.000 0.243 25 K C -0.148 176.555 176.600 0.170 0.000 0.968 25 K CA -0.538 55.799 56.287 0.083 0.000 0.846 25 K CB 1.035 33.547 32.500 0.021 0.000 1.141 25 K HN 0.181 nan 8.250 nan 0.000 0.434 26 F N 0.037 120.041 119.950 0.091 0.000 2.588 26 F HA 0.632 5.159 4.527 -0.000 0.000 0.310 26 F C -2.937 172.926 175.800 0.105 0.000 1.082 26 F CA -2.692 55.363 58.000 0.092 0.000 0.929 26 F CB 1.902 40.975 39.000 0.121 0.000 1.254 26 F HN 0.222 nan 8.300 nan 0.000 0.455 27 P HA 0.657 nan 4.420 nan 0.000 0.287 27 P C -1.394 176.136 177.300 0.384 0.000 1.270 27 P CA -0.130 63.126 63.100 0.259 0.000 0.844 27 P CB 2.165 34.028 31.700 0.271 0.000 1.068 28 A N 2.490 125.442 122.820 0.220 0.000 2.593 28 A HA 0.832 5.152 4.320 -0.000 0.000 0.304 28 A C -1.537 176.136 177.584 0.149 0.000 1.233 28 A CA -0.595 51.456 52.037 0.022 0.000 0.661 28 A CB 1.168 20.191 19.000 0.038 0.000 1.338 28 A HN 0.526 nan 8.150 nan 0.000 0.495 29 I N 0.130 120.754 120.570 0.090 0.000 2.841 29 I HA 0.477 4.647 4.170 -0.000 0.000 0.298 29 I C -1.835 174.381 176.117 0.164 0.000 1.304 29 I CA -0.552 60.872 61.300 0.207 0.000 1.019 29 I CB 1.919 40.132 38.000 0.354 0.000 1.282 29 I HN 0.623 nan 8.210 nan 0.000 0.432 30 I N 7.309 127.970 120.570 0.151 0.000 2.433 30 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 30 I C -1.242 174.933 176.117 0.097 0.000 1.001 30 I CA -0.603 60.730 61.300 0.055 0.000 1.119 30 I CB 1.788 39.817 38.000 0.049 0.000 1.289 30 I HN 0.453 nan 8.210 nan 0.000 0.438 31 Y N 3.602 123.962 120.300 0.100 0.000 2.705 31 Y HA 0.925 5.475 4.550 -0.000 0.000 0.332 31 Y C -0.222 175.714 175.900 0.059 0.000 1.221 31 Y CA -1.241 56.901 58.100 0.070 0.000 1.059 31 Y CB 1.008 39.508 38.460 0.067 0.000 1.298 31 Y HN 0.866 nan 8.280 nan 0.000 0.459 32 G N -0.614 108.405 108.800 0.366 0.000 2.479 32 G HA2 0.535 4.495 3.960 -0.000 0.000 0.686 32 G HA3 0.535 4.495 3.960 -0.000 0.000 0.686 32 G C -0.074 174.901 174.900 0.125 0.000 1.295 32 G CA 0.231 45.469 45.100 0.231 0.000 0.922 32 G HN 2.818 nan 8.290 nan 0.000 0.582 33 G N -0.455 108.397 108.800 0.087 0.000 2.750 33 G HA2 0.171 4.131 3.960 -0.000 0.000 0.228 33 G HA3 0.171 4.131 3.960 -0.000 0.000 0.228 33 G C 0.945 175.876 174.900 0.052 0.000 1.367 33 G CA 1.062 46.196 45.100 0.057 0.000 0.871 33 G HN 2.229 nan 8.290 nan 0.000 0.560 34 K N 0.235 120.658 120.400 0.038 0.000 2.356 34 K HA 0.190 4.510 4.320 -0.000 0.000 0.195 34 K C 1.126 177.746 176.600 0.034 0.000 1.037 34 K CA 1.200 57.507 56.287 0.032 0.000 1.014 34 K CB 0.017 32.531 32.500 0.023 0.000 0.815 34 K HN 0.821 nan 8.250 nan 0.000 0.507 35 E N 1.440 121.662 120.200 0.036 0.000 2.397 35 E HA 0.274 4.624 4.350 -0.000 0.000 0.254 35 E C -0.141 176.488 176.600 0.048 0.000 1.231 35 E CA -0.519 55.902 56.400 0.036 0.000 0.954 35 E CB 0.371 30.089 29.700 0.030 0.000 1.024 35 E HN 0.213 nan 8.360 nan 0.000 0.481 36 A N 0.957 123.804 122.820 0.045 0.000 2.366 36 A HA 0.315 4.635 4.320 -0.000 0.000 0.250 36 A C -2.095 175.539 177.584 0.082 0.000 1.099 36 A CA -0.934 51.136 52.037 0.055 0.000 0.794 36 A CB -0.586 18.440 19.000 0.045 0.000 1.056 36 A HN 0.454 nan 8.150 nan 0.000 0.499 37 P HA 0.522 nan 4.420 nan 0.000 0.288 37 P C -1.266 176.101 177.300 0.113 0.000 1.267 37 P CA -0.416 62.770 63.100 0.144 0.000 0.815 37 P CB 0.870 32.667 31.700 0.162 0.000 0.989 38 L N 2.310 123.604 121.223 0.119 0.000 2.313 38 L HA 0.605 4.945 4.340 -0.000 0.000 0.283 38 L C -0.094 176.842 176.870 0.109 0.000 1.013 38 L CA -0.825 54.069 54.840 0.090 0.000 0.816 38 L CB 1.059 43.155 42.059 0.061 0.000 1.236 38 L HN 0.428 nan 8.230 nan 0.000 0.419 39 A N 6.146 129.021 122.820 0.092 0.000 2.457 39 A HA 0.496 4.816 4.320 -0.000 0.000 0.298 39 A C -0.091 177.542 177.584 0.081 0.000 1.288 39 A CA -0.202 51.894 52.037 0.099 0.000 0.956 39 A CB -0.902 18.145 19.000 0.078 0.000 1.135 39 A HN 0.497 nan 8.150 nan 0.000 0.535 40 I N 1.314 121.943 120.570 0.098 0.000 3.062 40 I HA 0.607 4.777 4.170 -0.000 0.000 0.316 40 I C 0.277 176.420 176.117 0.043 0.000 1.041 40 I CA -1.160 60.177 61.300 0.062 0.000 1.069 40 I CB 1.470 39.516 38.000 0.077 0.000 1.300 40 I HN 0.844 nan 8.210 nan 0.000 0.518 41 E N 2.061 122.251 120.200 -0.016 0.000 2.406 41 E HA 0.555 4.905 4.350 -0.000 0.000 0.297 41 E C -1.951 174.541 176.600 -0.180 0.000 0.917 41 E CA -0.631 55.721 56.400 -0.080 0.000 0.795 41 E CB 0.679 30.362 29.700 -0.028 0.000 1.285 41 E HN 0.371 nan 8.360 nan 0.000 0.400 42 L N 1.505 122.479 121.223 -0.416 0.000 2.334 42 L HA 0.576 4.916 4.340 -0.000 0.000 0.270 42 L C 0.067 176.705 176.870 -0.387 0.000 1.018 42 L CA -1.407 53.161 54.840 -0.452 0.000 0.811 42 L CB 1.111 42.799 42.059 -0.619 0.000 1.271 42 L HN 0.699 nan 8.230 nan 0.000 0.443 43 D N -0.012 120.278 120.400 -0.184 0.000 2.348 43 D HA -0.039 4.601 4.640 -0.000 0.000 0.253 43 D C 0.747 177.070 176.300 0.037 0.000 1.161 43 D CA 0.191 54.162 54.000 -0.047 0.000 0.876 43 D CB 1.110 41.899 40.800 -0.018 0.000 1.160 43 D HN 0.592 nan 8.370 nan 0.000 0.459 44 H N 3.876 122.994 119.070 0.081 0.000 2.270 44 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 44 H C 0.843 176.266 175.328 0.158 0.000 1.077 44 H CA 2.328 58.529 56.048 0.255 0.000 1.294 44 H CB 0.240 30.134 29.762 0.220 0.000 1.371 44 H HN 0.455 nan 8.280 nan 0.000 0.491 45 D N 0.165 120.575 120.400 0.017 0.000 2.104 45 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 45 D C 2.163 178.411 176.300 -0.087 0.000 0.994 45 D CA 1.143 55.096 54.000 -0.079 0.000 0.830 45 D CB -0.207 40.598 40.800 0.009 0.000 0.959 45 D HN 0.183 nan 8.370 nan 0.000 0.452 46 K N 0.444 120.825 120.400 -0.032 0.000 2.000 46 K HA -0.117 4.203 4.320 -0.000 0.000 0.218 46 K C 2.191 178.766 176.600 -0.042 0.000 1.053 46 K CA 0.645 56.918 56.287 -0.024 0.000 0.946 46 K CB -0.949 31.548 32.500 -0.006 0.000 0.723 46 K HN 0.020 nan 8.250 nan 0.000 0.446 47 V N 0.591 120.492 119.914 -0.021 0.000 2.427 47 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 47 V C 2.242 178.226 176.094 -0.183 0.000 1.051 47 V CA 1.780 64.061 62.300 -0.032 0.000 1.048 47 V CB -0.427 31.497 31.823 0.169 0.000 0.666 47 V HN 0.330 nan 8.190 nan 0.000 0.456 48 M N 1.209 120.680 119.600 -0.216 0.000 2.103 48 M HA -0.237 4.243 4.480 -0.000 0.000 0.255 48 M C 1.862 178.003 176.300 -0.266 0.000 1.074 48 M CA 2.052 57.156 55.300 -0.327 0.000 1.090 48 M CB -0.893 31.419 32.600 -0.479 0.000 1.325 48 M HN 0.408 nan 8.290 nan 0.000 0.403 49 N N -0.191 118.392 118.700 -0.195 0.000 2.039 49 N HA -0.132 4.608 4.740 -0.000 0.000 0.193 49 N C 1.735 177.129 175.510 -0.192 0.000 1.044 49 N CA 2.129 55.093 53.050 -0.144 0.000 0.847 49 N CB -0.652 37.792 38.487 -0.072 0.000 1.030 49 N HN 0.506 nan 8.380 nan 0.000 0.422 50 M N 0.891 120.359 119.600 -0.220 0.000 2.088 50 M HA -0.271 4.209 4.480 -0.000 0.000 0.256 50 M C 2.026 177.864 176.300 -0.771 0.000 1.071 50 M CA 1.989 57.094 55.300 -0.325 0.000 1.097 50 M CB -0.873 31.537 32.600 -0.318 0.000 1.315 50 M HN 0.176 nan 8.290 nan 0.000 0.406 51 Q N 0.887 119.973 119.800 -1.190 0.000 2.500 51 Q HA 0.047 4.387 4.340 -0.000 0.000 0.213 51 Q C 1.644 177.278 176.000 -0.610 0.000 0.974 51 Q CA 1.500 56.429 55.803 -1.457 0.000 0.918 51 Q CB -0.758 27.277 28.738 -1.172 0.000 0.980 51 Q HN 0.494 nan 8.270 nan 0.000 0.505 52 A N 0.865 123.468 122.820 -0.362 0.000 2.014 52 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 52 A C 0.657 178.196 177.584 -0.076 0.000 1.163 52 A CA 0.491 52.437 52.037 -0.152 0.000 0.652 52 A CB -0.079 18.860 19.000 -0.103 0.000 0.808 52 A HN 0.291 nan 8.150 nan 0.000 0.449 53 K N 0.259 120.617 120.400 -0.071 0.000 2.297 53 K HA 0.449 4.768 4.320 -0.000 0.000 0.286 53 K C 0.597 177.236 176.600 0.066 0.000 1.053 53 K CA 0.187 56.512 56.287 0.063 0.000 0.940 53 K CB 1.178 33.815 32.500 0.228 0.000 1.019 53 K HN 0.188 nan 8.250 nan 0.000 0.475 54 A N 3.830 126.715 122.820 0.108 0.000 2.255 54 A HA -0.093 4.227 4.320 -0.000 0.000 0.206 54 A C 1.245 178.937 177.584 0.180 0.000 1.193 54 A CA 0.725 52.853 52.037 0.150 0.000 0.794 54 A CB -0.404 18.684 19.000 0.146 0.000 0.794 54 A HN 0.862 nan 8.150 nan 0.000 0.481 55 E N -1.214 119.123 120.200 0.227 0.000 2.122 55 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 55 E C 1.537 178.341 176.600 0.341 0.000 0.977 55 E CA 0.585 57.159 56.400 0.290 0.000 0.820 55 E CB -0.382 29.516 29.700 0.330 0.000 0.770 55 E HN 0.566 nan 8.360 nan 0.000 0.462 56 F N 1.744 121.725 119.950 0.052 0.000 2.048 56 F HA -0.360 4.167 4.527 -0.000 0.000 0.296 56 F C 1.940 177.591 175.800 -0.248 0.000 1.109 56 F CA 1.960 59.660 58.000 -0.499 0.000 1.214 56 F CB -0.450 37.942 39.000 -1.014 0.000 0.963 56 F HN -0.003 nan 8.300 nan 0.000 0.491 57 Y N -0.598 119.802 120.300 0.167 0.000 2.439 57 Y HA -0.146 4.404 4.550 -0.000 0.000 0.292 57 Y C 2.666 178.578 175.900 0.019 0.000 1.130 57 Y CA 0.564 58.711 58.100 0.078 0.000 1.254 57 Y CB -0.342 38.193 38.460 0.126 0.000 1.000 57 Y HN 0.222 nan 8.280 nan 0.000 0.554 58 S N -0.719 115.080 115.700 0.164 0.000 2.398 58 S HA 0.007 4.477 4.470 -0.000 0.000 0.220 58 S C 0.573 175.213 174.600 0.066 0.000 1.046 58 S CA -0.264 58.002 58.200 0.109 0.000 0.953 58 S CB -0.407 62.859 63.200 0.110 0.000 0.856 58 S HN 0.252 nan 8.310 nan 0.000 0.506 59 E N 1.314 121.560 120.200 0.077 0.000 2.422 59 E HA 0.281 4.631 4.350 -0.000 0.000 0.260 59 E C -0.732 175.875 176.600 0.013 0.000 1.108 59 E CA -0.305 56.134 56.400 0.065 0.000 0.943 59 E CB 0.711 30.491 29.700 0.134 0.000 0.961 59 E HN 0.117 nan 8.360 nan 0.000 0.443 60 V N 3.126 123.044 119.914 0.006 0.000 2.715 60 V HA 0.104 4.224 4.120 -0.000 0.000 0.299 60 V C 0.196 176.277 176.094 -0.020 0.000 1.054 60 V CA 0.232 62.518 62.300 -0.024 0.000 1.077 60 V CB 0.147 31.957 31.823 -0.021 0.000 0.972 60 V HN 0.380 nan 8.190 nan 0.000 0.484 61 L N 2.856 124.032 121.223 -0.078 0.000 2.309 61 L HA 0.871 5.211 4.340 -0.000 0.000 0.261 61 L C -0.079 176.723 176.870 -0.114 0.000 1.021 61 L CA -0.766 54.034 54.840 -0.066 0.000 0.823 61 L CB 2.079 44.042 42.059 -0.160 0.000 1.366 61 L HN 0.606 nan 8.230 nan 0.000 0.423 62 T N -1.275 113.226 114.554 -0.088 0.000 2.779 62 T HA 0.735 5.085 4.350 -0.000 0.000 0.280 62 T C -0.508 174.101 174.700 -0.151 0.000 0.987 62 T CA -0.369 61.666 62.100 -0.109 0.000 0.966 62 T CB 0.891 69.722 68.868 -0.063 0.000 0.933 62 T HN 0.473 nan 8.240 nan 0.000 0.442 63 I N 3.611 124.060 120.570 -0.202 0.000 2.339 63 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 63 I C -0.466 175.571 176.117 -0.134 0.000 0.994 63 I CA -1.230 59.938 61.300 -0.219 0.000 1.191 63 I CB 1.939 39.724 38.000 -0.358 0.000 1.343 63 I HN 0.481 nan 8.210 nan 0.000 0.458 64 V N 7.376 127.231 119.914 -0.098 0.000 2.304 64 V HA 0.200 4.320 4.120 -0.000 0.000 0.269 64 V C 0.058 176.117 176.094 -0.058 0.000 1.036 64 V CA -0.695 61.565 62.300 -0.066 0.000 0.840 64 V CB 1.188 32.983 31.823 -0.048 0.000 1.036 64 V HN 0.524 nan 8.190 nan 0.000 0.466 65 V N 5.180 125.062 119.914 -0.053 0.000 2.311 65 V HA 0.472 4.592 4.120 -0.000 0.000 0.275 65 V C 0.764 176.841 176.094 -0.028 0.000 1.022 65 V CA 0.191 62.466 62.300 -0.041 0.000 0.830 65 V CB 0.730 32.530 31.823 -0.039 0.000 1.012 65 V HN 1.093 nan 8.190 nan 0.000 0.452 66 D N 4.478 124.863 120.400 -0.024 0.000 3.076 66 D HA -0.168 4.472 4.640 -0.000 0.000 0.218 66 D C 0.647 176.937 176.300 -0.018 0.000 1.156 66 D CA 1.598 55.587 54.000 -0.017 0.000 0.921 66 D CB -1.422 39.370 40.800 -0.013 0.000 1.113 66 D HN 2.432 nan 8.370 nan 0.000 0.418 67 G N 0.565 109.352 108.800 -0.022 0.000 2.623 67 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.281 67 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.281 67 G C 0.253 175.140 174.900 -0.022 0.000 1.087 67 G CA 0.452 45.539 45.100 -0.021 0.000 1.244 67 G HN 0.614 nan 8.290 nan 0.000 0.544 68 K N -0.075 120.309 120.400 -0.028 0.000 2.637 68 K HA 0.072 4.392 4.320 -0.000 0.000 0.184 68 K C 0.448 177.027 176.600 -0.035 0.000 1.200 68 K CA -0.401 55.870 56.287 -0.027 0.000 1.122 68 K CB 0.560 33.046 32.500 -0.023 0.000 0.926 68 K HN 0.608 nan 8.250 nan 0.000 0.535 69 E N 1.590 121.765 120.200 -0.042 0.000 0.756 69 E HA -0.237 4.113 4.350 -0.000 0.000 0.359 69 E C 0.575 177.141 176.600 -0.057 0.000 1.101 69 E CA 0.517 56.886 56.400 -0.051 0.000 1.353 69 E CB 0.000 29.676 29.700 -0.041 0.000 0.362 69 E HN 0.242 nan 8.360 nan 0.000 0.361 70 I N 1.653 122.175 120.570 -0.080 0.000 2.729 70 I HA 0.004 4.174 4.170 -0.000 0.000 0.256 70 I C 0.753 176.817 176.117 -0.088 0.000 1.115 70 I CA 0.519 61.769 61.300 -0.082 0.000 1.446 70 I CB -0.323 37.616 38.000 -0.102 0.000 1.176 70 I HN 0.599 nan 8.210 nan 0.000 0.446 71 K N 1.220 121.549 120.400 -0.119 0.000 6.595 71 K HA -0.079 4.241 4.320 -0.000 0.000 0.817 71 K C -0.866 175.670 176.600 -0.106 0.000 2.257 71 K CA 0.309 56.532 56.287 -0.105 0.000 1.680 71 K CB -0.320 32.141 32.500 -0.065 0.000 2.220 71 K HN 0.223 nan 8.250 nan 0.000 0.275 72 V N -0.606 119.229 119.914 -0.132 0.000 3.130 72 V HA 0.723 4.843 4.120 -0.000 0.000 0.308 72 V C -1.094 174.962 176.094 -0.062 0.000 1.413 72 V CA -1.119 61.126 62.300 -0.092 0.000 1.053 72 V CB 2.170 33.927 31.823 -0.109 0.000 1.075 72 V HN 0.530 nan 8.190 nan 0.000 0.465 73 K N 0.632 121.034 120.400 0.003 0.000 2.427 73 K HA 0.813 5.133 4.320 -0.000 0.000 0.252 73 K C -0.410 176.248 176.600 0.097 0.000 0.931 73 K CA -0.265 56.031 56.287 0.014 0.000 0.793 73 K CB 2.168 34.671 32.500 0.005 0.000 1.211 73 K HN 1.261 nan 8.250 nan 0.000 0.426 74 A N 2.244 125.112 122.820 0.081 0.000 2.553 74 A HA -0.085 4.235 4.320 -0.000 0.000 0.258 74 A C 0.949 178.542 177.584 0.014 0.000 1.069 74 A CA 0.364 52.442 52.037 0.068 0.000 0.767 74 A CB 0.299 19.400 19.000 0.168 0.000 0.997 74 A HN 0.778 nan 8.150 nan 0.000 0.512 75 Q N 1.485 121.241 119.800 -0.074 0.000 2.084 75 Q HA 0.077 4.417 4.340 -0.000 0.000 0.194 75 Q C 0.052 176.029 176.000 -0.038 0.000 0.969 75 Q CA 1.945 57.722 55.803 -0.043 0.000 0.829 75 Q CB 0.367 29.067 28.738 -0.063 0.000 0.904 75 Q HN 0.830 nan 8.270 nan 0.000 0.464 76 D N -1.397 118.954 120.400 -0.081 0.000 2.609 76 D HA 0.375 5.015 4.640 -0.000 0.000 0.239 76 D C -1.866 174.370 176.300 -0.108 0.000 1.229 76 D CA -0.474 53.485 54.000 -0.069 0.000 0.808 76 D CB 2.118 42.919 40.800 0.001 0.000 1.448 76 D HN -0.002 nan 8.370 nan 0.000 0.433 77 V N 1.875 121.729 119.914 -0.099 0.000 2.656 77 V HA 0.500 4.620 4.120 -0.000 0.000 0.307 77 V C -1.305 174.755 176.094 -0.057 0.000 1.051 77 V CA -0.404 61.841 62.300 -0.091 0.000 0.893 77 V CB 1.823 33.596 31.823 -0.084 0.000 0.999 77 V HN 0.490 nan 8.190 nan 0.000 0.426 78 Q N 6.053 125.839 119.800 -0.024 0.000 2.290 78 Q HA 0.563 4.903 4.340 -0.000 0.000 0.259 78 Q C -0.689 175.279 176.000 -0.053 0.000 0.941 78 Q CA -0.531 55.265 55.803 -0.012 0.000 0.912 78 Q CB 2.148 30.914 28.738 0.047 0.000 1.244 78 Q HN 0.671 nan 8.270 nan 0.000 0.441 79 R N 0.601 121.069 120.500 -0.053 0.000 2.674 79 R HA 0.313 4.653 4.340 -0.000 0.000 0.266 79 R C -0.345 175.937 176.300 -0.029 0.000 1.016 79 R CA -1.060 55.011 56.100 -0.048 0.000 1.062 79 R CB 0.780 31.057 30.300 -0.038 0.000 1.142 79 R HN 0.570 nan 8.270 nan 0.000 0.517 80 H N 1.795 120.798 119.070 -0.112 0.000 2.972 80 H HA 0.016 4.572 4.556 -0.000 0.000 0.343 80 H C -1.554 173.709 175.328 -0.108 0.000 1.054 80 H CA -0.835 55.126 56.048 -0.145 0.000 1.412 80 H CB 0.896 30.529 29.762 -0.215 0.000 1.385 80 H HN 0.295 nan 8.280 nan 0.000 0.600 81 P HA -0.117 nan 4.420 nan 0.000 0.220 81 P C -0.381 176.901 177.300 -0.030 0.000 1.148 81 P CA 1.726 64.655 63.100 -0.286 0.000 0.803 81 P CB 0.076 31.647 31.700 -0.214 0.000 0.782 82 Y N -4.982 115.252 120.300 -0.111 0.000 2.861 82 Y HA 0.465 5.015 4.550 -0.000 0.000 0.284 82 Y C 0.069 176.133 175.900 0.274 0.000 1.006 82 Y CA -0.883 57.290 58.100 0.121 0.000 1.245 82 Y CB -0.043 38.452 38.460 0.058 0.000 1.415 82 Y HN -0.327 nan 8.280 nan 0.000 0.586 83 K N 2.891 123.482 120.400 0.319 0.000 2.166 83 K HA 0.425 4.745 4.320 -0.000 0.000 0.245 83 K C -2.657 173.943 176.600 0.001 0.000 0.967 83 K CA -2.261 54.007 56.287 -0.032 0.000 0.863 83 K CB 1.053 33.252 32.500 -0.502 0.000 1.107 83 K HN -0.178 nan 8.250 nan 0.000 0.436 84 P HA 0.029 nan 4.420 nan 0.000 0.230 84 P C -1.539 175.769 177.300 0.013 0.000 1.791 84 P CA 0.083 63.185 63.100 0.003 0.000 1.020 84 P CB -0.380 31.322 31.700 0.003 0.000 1.977 85 K N 0.610 121.020 120.400 0.016 0.000 2.555 85 K HA 0.570 4.890 4.320 -0.000 0.000 0.279 85 K C -1.327 175.298 176.600 0.040 0.000 0.986 85 K CA -1.158 55.188 56.287 0.098 0.000 0.880 85 K CB 1.238 33.745 32.500 0.011 0.000 1.474 85 K HN -0.063 nan 8.250 nan 0.000 0.433 86 L N 1.922 123.195 121.223 0.083 0.000 2.322 86 L HA 0.294 4.634 4.340 -0.000 0.000 0.279 86 L C 0.781 177.439 176.870 -0.354 0.000 1.036 86 L CA -0.753 53.922 54.840 -0.275 0.000 0.807 86 L CB 1.715 43.358 42.059 -0.694 0.000 1.226 86 L HN 0.725 nan 8.230 nan 0.000 0.433 87 Q N 0.823 120.479 119.800 -0.240 0.000 2.387 87 Q HA 0.142 4.482 4.340 -0.000 0.000 0.212 87 Q C -0.120 175.909 176.000 0.048 0.000 0.925 87 Q CA 0.614 56.371 55.803 -0.077 0.000 0.901 87 Q CB 0.974 29.710 28.738 -0.003 0.000 1.020 87 Q HN 0.678 nan 8.270 nan 0.000 0.545 88 H N -1.453 117.544 119.070 -0.121 0.000 3.060 88 H HA 0.541 5.097 4.556 -0.000 0.000 0.330 88 H C -1.763 173.566 175.328 0.000 0.000 1.305 88 H CA -0.461 55.615 56.048 0.047 0.000 1.209 88 H CB 0.985 30.785 29.762 0.063 0.000 1.913 88 H HN -0.059 nan 8.280 nan 0.000 0.534 89 I N 2.920 123.075 120.570 -0.692 0.000 2.582 89 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 89 I C -0.921 174.760 176.117 -0.726 0.000 1.066 89 I CA -0.873 60.082 61.300 -0.576 0.000 1.053 89 I CB 2.023 39.709 38.000 -0.524 0.000 1.241 89 I HN 0.614 nan 8.210 nan 0.000 0.421 90 D N 5.757 125.904 120.400 -0.422 0.000 2.277 90 D HA 0.392 5.032 4.640 -0.000 0.000 0.249 90 D C -1.030 174.968 176.300 -0.503 0.000 1.134 90 D CA 0.520 54.358 54.000 -0.270 0.000 0.863 90 D CB 0.750 41.569 40.800 0.031 0.000 1.143 90 D HN 0.143 nan 8.370 nan 0.000 0.458 91 F N 1.573 121.350 119.950 -0.289 0.000 2.444 91 F HA 0.360 4.887 4.527 -0.000 0.000 0.342 91 F C 0.012 175.539 175.800 -0.454 0.000 1.121 91 F CA -1.080 56.755 58.000 -0.277 0.000 0.997 91 F CB 1.487 40.382 39.000 -0.174 0.000 1.130 91 F HN -0.027 nan 8.300 nan 0.000 0.454 92 V N 4.944 124.794 119.914 -0.106 0.000 2.333 92 V HA 0.291 4.411 4.120 -0.000 0.000 0.274 92 V C 0.246 176.304 176.094 -0.060 0.000 1.028 92 V CA -0.811 61.383 62.300 -0.175 0.000 0.851 92 V CB 1.192 32.959 31.823 -0.093 0.000 1.000 92 V HN 0.600 nan 8.190 nan 0.000 0.456 93 R N 3.750 124.218 120.500 -0.054 0.000 2.501 93 R HA 0.370 4.710 4.340 -0.000 0.000 0.319 93 R C 0.127 176.424 176.300 -0.006 0.000 0.913 93 R CA 1.165 57.253 56.100 -0.021 0.000 1.104 93 R CB -0.042 30.263 30.300 0.008 0.000 0.901 93 R HN 0.991 nan 8.270 nan 0.000 0.407 94 A N 0.000 122.812 122.820 -0.014 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 94 A CB 0.000 19.003 19.000 0.005 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486