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 3i63_1_C DATA FIRST_RESID 3 DATA SEQUENCE AFPVHAAFEK DFLVQLVVVD LNDSMDQVAE KVAYHCVNRR VAPREGVMRV DATA SEQUENCE RKHRSTELFP RDMTIAESGL NPTEVIDVVF EE 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.657 177.584 0.121 0.000 1.274 3 A CA 0.000 52.071 52.037 0.057 0.000 0.836 3 A CB 0.000 19.007 19.000 0.012 0.000 0.831 4 F N 5.346 125.265 119.950 -0.051 0.000 2.646 4 F HA 0.576 5.103 4.527 -0.000 0.000 0.364 4 F C -2.477 173.277 175.800 -0.077 0.000 1.137 4 F CA -1.912 56.053 58.000 -0.059 0.000 1.085 4 F CB 2.552 41.517 39.000 -0.059 0.000 1.331 4 F HN 0.331 nan 8.300 nan 0.000 0.472 5 P HA 0.170 nan 4.420 nan 0.000 0.276 5 P C -0.741 176.320 177.300 -0.400 0.000 1.253 5 P CA 0.163 63.074 63.100 -0.316 0.000 0.766 5 P CB 1.374 32.876 31.700 -0.330 0.000 0.845 6 V N 1.829 121.619 119.914 -0.207 0.000 3.096 6 V HA 0.580 4.700 4.120 -0.000 0.000 0.319 6 V C -0.258 175.649 176.094 -0.310 0.000 1.103 6 V CA -0.820 61.377 62.300 -0.173 0.000 1.016 6 V CB 1.852 33.713 31.823 0.064 0.000 1.090 6 V HN 0.459 nan 8.190 nan 0.000 0.449 7 H N 1.478 120.537 119.070 -0.019 0.000 2.476 7 H HA 0.819 5.375 4.556 -0.000 0.000 0.328 7 H C -0.121 175.191 175.328 -0.027 0.000 1.073 7 H CA 0.212 56.237 56.048 -0.039 0.000 1.229 7 H CB 1.792 31.512 29.762 -0.071 0.000 1.432 7 H HN 1.121 nan 8.280 nan 0.000 0.477 8 A N 2.100 124.975 122.820 0.092 0.000 2.371 8 A HA 0.697 5.017 4.320 -0.000 0.000 0.311 8 A C -0.675 176.941 177.584 0.054 0.000 1.068 8 A CA -0.648 51.434 52.037 0.075 0.000 0.744 8 A CB 1.227 20.294 19.000 0.112 0.000 1.239 8 A HN 0.735 nan 8.150 nan 0.000 0.435 9 A N 1.781 124.622 122.820 0.035 0.000 2.267 9 A HA 0.644 4.964 4.320 -0.000 0.000 0.315 9 A C -0.874 176.766 177.584 0.092 0.000 1.297 9 A CA -0.351 51.709 52.037 0.037 0.000 0.865 9 A CB 0.017 19.006 19.000 -0.017 0.000 1.165 9 A HN 0.990 nan 8.150 nan 0.000 0.513 10 F N 2.078 122.039 119.950 0.018 0.000 2.410 10 F HA 0.299 4.826 4.527 -0.000 0.000 0.348 10 F C 0.949 176.784 175.800 0.057 0.000 1.106 10 F CA -0.260 57.761 58.000 0.035 0.000 1.163 10 F CB 0.850 39.880 39.000 0.049 0.000 1.129 10 F HN 0.733 nan 8.300 nan 0.000 0.516 11 E N 5.987 125.989 120.200 -0.329 0.000 2.694 11 E HA -0.071 4.279 4.350 -0.000 0.000 0.250 11 E C 0.179 176.922 176.600 0.239 0.000 0.963 11 E CA 0.743 57.115 56.400 -0.046 0.000 0.949 11 E CB 0.127 29.749 29.700 -0.130 0.000 0.911 11 E HN 0.801 nan 8.360 nan 0.000 0.500 12 K N 1.345 121.860 120.400 0.192 0.000 3.583 12 K HA -0.208 4.112 4.320 -0.000 0.000 0.287 12 K C -0.036 176.698 176.600 0.224 0.000 1.269 12 K CA 1.130 57.534 56.287 0.196 0.000 0.998 12 K CB -1.067 31.551 32.500 0.196 0.000 1.284 12 K HN 0.625 nan 8.250 nan 0.000 0.472 13 D N 0.168 120.731 120.400 0.272 0.000 2.369 13 D HA 0.113 4.752 4.640 -0.000 0.000 0.241 13 D C 0.894 177.339 176.300 0.241 0.000 1.271 13 D CA -0.036 54.122 54.000 0.263 0.000 0.942 13 D CB 0.392 41.346 40.800 0.256 0.000 1.129 13 D HN 0.128 nan 8.370 nan 0.000 0.476 14 F N 0.085 120.085 119.950 0.082 0.000 2.721 14 F HA 0.280 4.807 4.527 0.000 0.000 0.301 14 F C 0.061 175.891 175.800 0.051 0.000 1.096 14 F CA -0.377 57.659 58.000 0.059 0.000 1.308 14 F CB 0.029 39.054 39.000 0.043 0.000 1.086 14 F HN 0.219 nan 8.300 nan 0.000 0.587 15 L N -1.033 119.727 121.223 -0.773 0.000 2.357 15 L HA 0.857 5.197 4.340 -0.000 0.000 0.244 15 L C -1.441 175.235 176.870 -0.322 0.000 1.115 15 L CA -1.370 53.053 54.840 -0.694 0.000 0.919 15 L CB 1.908 43.313 42.059 -1.089 0.000 1.532 15 L HN -0.298 nan 8.230 nan 0.000 0.416 16 V N 0.930 120.691 119.914 -0.254 0.000 2.483 16 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 16 V C -0.366 175.663 176.094 -0.108 0.000 1.035 16 V CA -0.270 61.941 62.300 -0.149 0.000 0.896 16 V CB 1.302 33.024 31.823 -0.167 0.000 0.986 16 V HN 0.771 nan 8.190 nan 0.000 0.447 17 Q N 2.121 121.906 119.800 -0.026 0.000 2.387 17 Q HA 0.580 4.920 4.340 -0.000 0.000 0.273 17 Q C -1.105 174.938 176.000 0.071 0.000 1.089 17 Q CA -1.103 54.699 55.803 -0.003 0.000 0.824 17 Q CB 2.864 31.583 28.738 -0.031 0.000 1.367 17 Q HN 0.649 nan 8.270 nan 0.000 0.443 18 L N 1.974 123.233 121.223 0.059 0.000 2.361 18 L HA 0.311 4.651 4.340 -0.000 0.000 0.278 18 L C -1.367 175.455 176.870 -0.079 0.000 1.113 18 L CA 0.197 55.030 54.840 -0.012 0.000 0.849 18 L CB 0.666 42.711 42.059 -0.024 0.000 1.155 18 L HN 0.343 nan 8.230 nan 0.000 0.452 19 V N 5.955 125.827 119.914 -0.069 0.000 2.531 19 V HA 0.354 4.474 4.120 -0.000 0.000 0.301 19 V C -0.327 175.757 176.094 -0.017 0.000 1.034 19 V CA -0.788 61.506 62.300 -0.009 0.000 0.865 19 V CB 1.884 33.760 31.823 0.087 0.000 0.995 19 V HN 0.476 nan 8.190 nan 0.000 0.424 20 V N 6.403 126.315 119.914 -0.003 0.000 2.339 20 V HA 0.285 4.405 4.120 -0.000 0.000 0.261 20 V C 0.406 176.526 176.094 0.044 0.000 1.058 20 V CA -0.087 62.213 62.300 0.001 0.000 0.897 20 V CB 1.081 32.894 31.823 -0.017 0.000 1.052 20 V HN 0.751 nan 8.190 nan 0.000 0.480 21 V N 1.746 121.712 119.914 0.086 0.000 3.503 21 V HA 0.629 4.749 4.120 -0.000 0.000 0.294 21 V C -0.041 176.107 176.094 0.090 0.000 1.102 21 V CA -0.772 61.574 62.300 0.077 0.000 0.979 21 V CB 1.738 33.601 31.823 0.067 0.000 1.240 21 V HN 0.682 nan 8.190 nan 0.000 0.444 22 D N -0.548 119.867 120.400 0.025 0.000 2.248 22 D HA 0.238 4.878 4.640 -0.000 0.000 0.246 22 D C 0.867 177.116 176.300 -0.085 0.000 1.027 22 D CA -0.649 53.353 54.000 0.003 0.000 0.853 22 D CB 2.065 42.853 40.800 -0.019 0.000 1.243 22 D HN 0.471 nan 8.370 nan 0.000 0.462 23 L N 3.832 125.012 121.223 -0.072 0.000 2.113 23 L HA -0.248 4.092 4.340 -0.000 0.000 0.221 23 L C 1.437 178.190 176.870 -0.194 0.000 1.084 23 L CA 1.870 56.606 54.840 -0.173 0.000 0.787 23 L CB -0.881 41.140 42.059 -0.063 0.000 0.893 23 L HN 0.551 nan 8.230 nan 0.000 0.440 24 N N -0.692 117.935 118.700 -0.121 0.000 2.230 24 N HA 0.023 4.763 4.740 -0.000 0.000 0.202 24 N C -0.198 175.251 175.510 -0.102 0.000 1.119 24 N CA -0.107 52.879 53.050 -0.106 0.000 0.851 24 N CB 0.099 38.545 38.487 -0.068 0.000 0.990 24 N HN 0.306 nan 8.380 nan 0.000 0.497 25 D N 1.360 121.692 120.400 -0.114 0.000 2.455 25 D HA -0.023 4.617 4.640 -0.000 0.000 0.241 25 D C 0.660 176.896 176.300 -0.107 0.000 1.138 25 D CA 0.364 54.307 54.000 -0.094 0.000 0.877 25 D CB 0.892 41.641 40.800 -0.086 0.000 1.187 25 D HN 0.179 nan 8.370 nan 0.000 0.451 26 S N 2.338 117.994 115.700 -0.073 0.000 2.579 26 S HA 0.011 4.481 4.470 -0.000 0.000 0.275 26 S C 1.634 176.195 174.600 -0.064 0.000 1.345 26 S CA -0.694 57.467 58.200 -0.065 0.000 1.031 26 S CB 0.881 64.059 63.200 -0.036 0.000 0.892 26 S HN 0.307 nan 8.310 nan 0.000 0.529 27 M N 1.151 120.714 119.600 -0.061 0.000 2.267 27 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 27 M C 1.280 177.574 176.300 -0.009 0.000 1.063 27 M CA 1.301 56.578 55.300 -0.038 0.000 1.090 27 M CB -1.673 30.931 32.600 0.008 0.000 1.392 27 M HN 0.702 nan 8.290 nan 0.000 0.422 28 D N 0.347 120.745 120.400 -0.004 0.000 2.123 28 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 28 D C 2.153 178.459 176.300 0.010 0.000 0.992 28 D CA 1.236 55.240 54.000 0.007 0.000 0.833 28 D CB -0.104 40.702 40.800 0.009 0.000 0.954 28 D HN 0.490 nan 8.370 nan 0.000 0.455 29 Q N -0.212 119.587 119.800 -0.002 0.000 2.096 29 Q HA -0.036 4.304 4.340 -0.000 0.000 0.197 29 Q C 2.405 178.411 176.000 0.010 0.000 0.964 29 Q CA 0.433 56.237 55.803 0.001 0.000 0.838 29 Q CB 0.145 28.875 28.738 -0.014 0.000 0.906 29 Q HN 0.078 nan 8.270 nan 0.000 0.444 30 V N 1.342 121.254 119.914 -0.004 0.000 2.278 30 V HA -0.378 3.742 4.120 -0.000 0.000 0.251 30 V C 2.283 178.408 176.094 0.051 0.000 1.062 30 V CA 2.120 64.428 62.300 0.012 0.000 1.038 30 V CB -1.085 30.727 31.823 -0.019 0.000 0.646 30 V HN 0.461 nan 8.190 nan 0.000 0.447 31 A N -0.665 122.183 122.820 0.046 0.000 1.902 31 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 31 A C 2.184 179.843 177.584 0.125 0.000 1.181 31 A CA 1.735 53.818 52.037 0.077 0.000 0.623 31 A CB -0.468 18.546 19.000 0.023 0.000 0.818 31 A HN 0.575 nan 8.150 nan 0.000 0.443 32 E N 0.219 120.471 120.200 0.087 0.000 2.085 32 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 32 E C 1.951 178.608 176.600 0.094 0.000 0.994 32 E CA 1.499 57.951 56.400 0.087 0.000 0.801 32 E CB -0.322 29.413 29.700 0.058 0.000 0.743 32 E HN 0.657 nan 8.360 nan 0.000 0.453 33 K N 0.403 120.851 120.400 0.079 0.000 2.097 33 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 33 K C 2.271 178.959 176.600 0.146 0.000 1.050 33 K CA 0.810 57.141 56.287 0.073 0.000 0.938 33 K CB 0.068 32.599 32.500 0.051 0.000 0.718 33 K HN -0.053 nan 8.250 nan 0.000 0.442 34 V N 1.218 121.239 119.914 0.177 0.000 2.323 34 V HA -0.214 3.906 4.120 -0.000 0.000 0.244 34 V C 2.328 178.517 176.094 0.159 0.000 1.041 34 V CA 1.930 64.373 62.300 0.239 0.000 1.025 34 V CB -0.705 31.284 31.823 0.276 0.000 0.656 34 V HN 0.319 nan 8.190 nan 0.000 0.451 35 A N -0.562 122.326 122.820 0.114 0.000 1.958 35 A HA -0.345 3.975 4.320 -0.000 0.000 0.221 35 A C 2.141 179.611 177.584 -0.191 0.000 1.178 35 A CA 2.420 54.340 52.037 -0.195 0.000 0.642 35 A CB -0.987 18.007 19.000 -0.010 0.000 0.816 35 A HN 0.680 nan 8.150 nan 0.000 0.453 36 Y N 0.319 120.507 120.300 -0.185 0.000 2.096 36 Y HA -0.303 4.247 4.550 -0.000 0.000 0.278 36 Y C 2.071 177.780 175.900 -0.317 0.000 1.192 36 Y CA 2.501 60.432 58.100 -0.281 0.000 1.143 36 Y CB -0.234 37.982 38.460 -0.407 0.000 0.963 36 Y HN 0.526 nan 8.280 nan 0.000 0.505 37 H N -1.697 117.392 119.070 0.031 0.000 2.538 37 H HA 0.185 4.741 4.556 -0.000 0.000 0.286 37 H C 0.773 176.034 175.328 -0.111 0.000 1.035 37 H CA 0.661 56.706 56.048 -0.004 0.000 1.169 37 H CB -0.133 29.697 29.762 0.113 0.000 1.417 37 H HN 0.441 nan 8.280 nan 0.000 0.567 38 C N -1.333 117.860 119.300 -0.177 0.000 3.071 38 C HA 0.123 4.583 4.460 -0.000 0.000 0.408 38 C C 0.939 175.745 174.990 -0.307 0.000 1.708 38 C CA -0.240 58.623 59.018 -0.258 0.000 2.195 38 C CB 0.139 27.549 27.740 -0.550 0.000 2.436 38 C HN 0.045 nan 8.230 nan 0.000 0.572 39 V N 4.120 123.765 119.914 -0.448 0.000 2.673 39 V HA 0.156 4.276 4.120 -0.000 0.000 0.303 39 V C 0.613 176.598 176.094 -0.181 0.000 1.046 39 V CA 1.286 63.421 62.300 -0.275 0.000 1.126 39 V CB 0.207 31.898 31.823 -0.220 0.000 0.934 39 V HN 0.693 nan 8.190 nan 0.000 0.487 40 N N 2.553 121.190 118.700 -0.105 0.000 2.936 40 N HA -0.202 4.538 4.740 -0.000 0.000 0.236 40 N C 1.203 176.660 175.510 -0.089 0.000 0.930 40 N CA 1.940 54.938 53.050 -0.088 0.000 0.966 40 N CB -0.544 37.880 38.487 -0.104 0.000 1.090 40 N HN 0.785 nan 8.380 nan 0.000 0.592 41 R N 0.118 120.562 120.500 -0.094 0.000 2.098 41 R HA 0.279 4.619 4.340 -0.000 0.000 0.203 41 R C 1.318 177.609 176.300 -0.015 0.000 1.166 41 R CA 0.537 56.602 56.100 -0.058 0.000 1.090 41 R CB 0.221 30.487 30.300 -0.056 0.000 0.992 41 R HN 0.058 nan 8.270 nan 0.000 0.477 42 R N 0.004 120.507 120.500 0.005 0.000 2.531 42 R HA 0.308 4.648 4.340 -0.000 0.000 0.316 42 R C -0.830 175.505 176.300 0.059 0.000 0.955 42 R CA -0.020 56.109 56.100 0.049 0.000 1.120 42 R CB 1.954 32.333 30.300 0.132 0.000 1.361 42 R HN -0.081 nan 8.270 nan 0.000 0.534 43 V N 1.032 120.960 119.914 0.024 0.000 2.638 43 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 43 V C -0.403 175.712 176.094 0.036 0.000 1.052 43 V CA -1.220 61.117 62.300 0.061 0.000 0.885 43 V CB 1.796 33.664 31.823 0.075 0.000 0.999 43 V HN 0.197 nan 8.190 nan 0.000 0.424 44 A N 7.055 129.911 122.820 0.061 0.000 2.401 44 A HA 0.760 5.080 4.320 -0.000 0.000 0.259 44 A C -1.985 175.629 177.584 0.049 0.000 1.103 44 A CA -1.127 50.931 52.037 0.035 0.000 0.789 44 A CB 0.012 19.028 19.000 0.026 0.000 1.035 44 A HN 0.649 nan 8.150 nan 0.000 0.491 45 P HA 0.389 nan 4.420 nan 0.000 0.271 45 P C -0.672 176.628 177.300 0.001 0.000 1.233 45 P CA -0.035 63.090 63.100 0.042 0.000 0.789 45 P CB 0.552 32.264 31.700 0.021 0.000 0.951 46 R N -1.312 119.170 120.500 -0.031 0.000 2.716 46 R HA 0.440 4.780 4.340 -0.000 0.000 0.271 46 R C -0.749 175.448 176.300 -0.172 0.000 1.028 46 R CA -1.030 54.972 56.100 -0.164 0.000 0.883 46 R CB 0.922 31.007 30.300 -0.358 0.000 1.250 46 R HN 0.222 nan 8.270 nan 0.000 0.465 47 E N 0.450 120.549 120.200 -0.168 0.000 2.371 47 E HA 0.519 4.869 4.350 -0.000 0.000 0.257 47 E C 0.400 176.906 176.600 -0.158 0.000 1.134 47 E CA 0.366 56.709 56.400 -0.096 0.000 0.919 47 E CB 1.195 30.862 29.700 -0.056 0.000 1.025 47 E HN 0.908 nan 8.360 nan 0.000 0.438 48 G N -0.829 107.987 108.800 0.026 0.000 2.381 48 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.672 48 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.672 48 G C -1.254 173.861 174.900 0.358 0.000 1.324 48 G CA -0.770 44.416 45.100 0.144 0.000 0.975 48 G HN 0.329 nan 8.290 nan 0.000 0.593 49 V N 1.828 121.937 119.914 0.325 0.000 2.350 49 V HA 0.480 4.600 4.120 -0.000 0.000 0.276 49 V C 1.077 177.249 176.094 0.129 0.000 1.028 49 V CA -0.276 62.147 62.300 0.206 0.000 0.860 49 V CB 1.198 33.087 31.823 0.111 0.000 0.990 49 V HN 0.674 nan 8.190 nan 0.000 0.453 50 M N 6.390 125.975 119.600 -0.025 0.000 2.219 50 M HA 0.342 4.822 4.480 -0.000 0.000 0.353 50 M C 0.073 176.264 176.300 -0.182 0.000 1.304 50 M CA 0.387 55.472 55.300 -0.357 0.000 1.115 50 M CB 0.323 32.735 32.600 -0.313 0.000 1.664 50 M HN 0.514 nan 8.290 nan 0.000 0.459 51 R N 2.110 122.479 120.500 -0.219 0.000 2.854 51 R HA 0.744 5.084 4.340 -0.000 0.000 0.271 51 R C -1.308 174.939 176.300 -0.088 0.000 0.996 51 R CA -0.901 55.140 56.100 -0.098 0.000 0.961 51 R CB 1.692 31.957 30.300 -0.058 0.000 1.182 51 R HN 0.447 nan 8.270 nan 0.000 0.479 52 V N 2.621 122.545 119.914 0.018 0.000 2.459 52 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 52 V C 0.078 176.294 176.094 0.204 0.000 1.029 52 V CA -0.785 61.576 62.300 0.101 0.000 0.874 52 V CB 1.779 33.687 31.823 0.141 0.000 0.985 52 V HN 0.745 nan 8.190 nan 0.000 0.438 53 R N 2.639 123.235 120.500 0.159 0.000 2.774 53 R HA 0.641 4.981 4.340 -0.000 0.000 0.272 53 R C -0.916 175.477 176.300 0.155 0.000 1.000 53 R CA -1.088 55.039 56.100 0.045 0.000 0.906 53 R CB 2.037 32.288 30.300 -0.083 0.000 1.227 53 R HN 0.485 nan 8.270 nan 0.000 0.468 54 K N 1.466 121.914 120.400 0.081 0.000 2.382 54 K HA -0.022 4.298 4.320 -0.000 0.000 0.275 54 K C -0.229 176.446 176.600 0.125 0.000 1.009 54 K CA -0.175 56.220 56.287 0.180 0.000 0.970 54 K CB 0.421 33.003 32.500 0.137 0.000 0.934 54 K HN 0.615 nan 8.250 nan 0.000 0.479 55 H N 4.034 123.139 119.070 0.059 0.000 3.167 55 H HA -0.111 4.445 4.556 -0.000 0.000 0.306 55 H C 0.141 175.472 175.328 0.005 0.000 0.965 55 H CA 0.791 56.855 56.048 0.028 0.000 1.408 55 H CB 0.367 30.150 29.762 0.035 0.000 1.406 55 H HN 0.698 nan 8.280 nan 0.000 0.576 56 R N 0.660 120.948 120.500 -0.352 0.000 3.862 56 R HA -0.219 4.121 4.340 -0.000 0.000 0.470 56 R C 0.672 176.873 176.300 -0.165 0.000 0.879 56 R CA 1.134 57.026 56.100 -0.346 0.000 1.508 56 R CB -2.213 27.818 30.300 -0.448 0.000 2.170 56 R HN 0.686 nan 8.270 nan 0.000 0.496 57 S N -0.054 115.577 115.700 -0.116 0.000 2.596 57 S HA 0.238 4.708 4.470 -0.000 0.000 0.260 57 S C 1.476 176.015 174.600 -0.102 0.000 1.336 57 S CA 0.655 58.794 58.200 -0.102 0.000 0.993 57 S CB 1.602 64.735 63.200 -0.112 0.000 0.923 57 S HN 0.397 nan 8.310 nan 0.000 0.567 58 T N -1.876 112.618 114.554 -0.100 0.000 3.022 58 T HA 0.206 4.556 4.350 -0.000 0.000 0.250 58 T C 0.339 174.978 174.700 -0.101 0.000 1.060 58 T CA 0.159 62.207 62.100 -0.086 0.000 1.013 58 T CB -0.535 68.292 68.868 -0.068 0.000 0.982 58 T HN 0.870 nan 8.240 nan 0.000 0.508 59 E N 2.015 122.128 120.200 -0.144 0.000 2.156 59 E HA 0.545 4.895 4.350 -0.000 0.000 0.279 59 E C -0.693 175.753 176.600 -0.256 0.000 0.965 59 E CA -1.003 55.291 56.400 -0.178 0.000 0.789 59 E CB 1.173 30.752 29.700 -0.201 0.000 1.098 59 E HN 0.341 nan 8.360 nan 0.000 0.397 60 L N 3.311 124.423 121.223 -0.185 0.000 2.395 60 L HA 0.316 4.656 4.340 -0.000 0.000 0.269 60 L C 0.045 176.793 176.870 -0.204 0.000 1.133 60 L CA -0.819 53.922 54.840 -0.165 0.000 0.812 60 L CB 0.202 42.225 42.059 -0.060 0.000 1.125 60 L HN 0.604 nan 8.230 nan 0.000 0.452 61 F N 1.604 121.541 119.950 -0.021 0.000 2.471 61 F HA 0.214 4.741 4.527 -0.000 0.000 0.353 61 F C -1.544 174.243 175.800 -0.021 0.000 1.113 61 F CA -1.548 56.439 58.000 -0.021 0.000 1.262 61 F CB 0.027 39.012 39.000 -0.024 0.000 1.146 61 F HN 0.253 nan 8.300 nan 0.000 0.578 62 P HA 0.052 nan 4.420 nan 0.000 0.267 62 P C 0.197 177.546 177.300 0.082 0.000 1.200 62 P CA 0.137 63.294 63.100 0.095 0.000 0.772 62 P CB 0.593 32.336 31.700 0.071 0.000 0.855 63 R N 1.632 122.161 120.500 0.049 0.000 2.096 63 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 63 R C 2.037 178.346 176.300 0.015 0.000 1.127 63 R CA 2.097 58.217 56.100 0.032 0.000 0.968 63 R CB -1.115 29.200 30.300 0.025 0.000 0.861 63 R HN 0.621 nan 8.270 nan 0.000 0.440 64 D N 1.142 121.550 120.400 0.012 0.000 2.269 64 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 64 D C 0.999 177.289 176.300 -0.016 0.000 0.963 64 D CA 0.465 54.464 54.000 -0.002 0.000 0.864 64 D CB -0.143 40.658 40.800 0.001 0.000 0.936 64 D HN 0.166 nan 8.370 nan 0.000 0.505 65 M N 1.899 121.493 119.600 -0.009 0.000 2.252 65 M HA 0.273 4.753 4.480 -0.000 0.000 0.333 65 M C 0.740 176.984 176.300 -0.093 0.000 1.111 65 M CA 0.121 55.400 55.300 -0.036 0.000 1.140 65 M CB 1.148 33.748 32.600 0.001 0.000 1.538 65 M HN 0.265 nan 8.290 nan 0.000 0.448 66 T N 1.763 116.243 114.554 -0.123 0.000 2.927 66 T HA 0.381 4.731 4.350 -0.000 0.000 0.281 66 T C 1.164 175.705 174.700 -0.264 0.000 0.998 66 T CA -0.469 61.533 62.100 -0.164 0.000 1.019 66 T CB 0.662 69.450 68.868 -0.132 0.000 1.061 66 T HN 0.741 nan 8.240 nan 0.000 0.518 67 I N -0.033 120.340 120.570 -0.329 0.000 2.361 67 I HA 0.102 4.271 4.170 -0.000 0.000 0.251 67 I C 2.561 178.409 176.117 -0.449 0.000 1.133 67 I CA 1.309 62.316 61.300 -0.489 0.000 1.413 67 I CB -0.898 36.658 38.000 -0.739 0.000 1.073 67 I HN 0.664 nan 8.210 nan 0.000 0.424 68 A N 1.150 123.770 122.820 -0.333 0.000 1.930 68 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 68 A C 2.247 179.737 177.584 -0.157 0.000 1.176 68 A CA 1.065 52.959 52.037 -0.238 0.000 0.632 68 A CB -0.590 18.309 19.000 -0.169 0.000 0.819 68 A HN 0.512 nan 8.150 nan 0.000 0.445 69 E N 0.521 120.636 120.200 -0.143 0.000 2.219 69 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 69 E C 2.158 178.703 176.600 -0.092 0.000 0.998 69 E CA 1.492 57.836 56.400 -0.094 0.000 0.818 69 E CB -0.191 29.462 29.700 -0.078 0.000 0.741 69 E HN 0.775 nan 8.360 nan 0.000 0.477 70 S N -0.863 114.729 115.700 -0.181 0.000 2.470 70 S HA 0.076 4.546 4.470 -0.000 0.000 0.225 70 S C 1.786 176.345 174.600 -0.068 0.000 1.006 70 S CA 0.722 58.803 58.200 -0.198 0.000 0.934 70 S CB 0.329 63.149 63.200 -0.633 0.000 0.778 70 S HN 0.380 nan 8.310 nan 0.000 0.517 71 G N 1.032 109.788 108.800 -0.073 0.000 2.184 71 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 71 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 71 G C 0.099 175.025 174.900 0.044 0.000 0.975 71 G CA 0.307 45.410 45.100 0.004 0.000 0.642 71 G HN 0.580 nan 8.290 nan 0.000 0.536 72 L N 0.721 121.950 121.223 0.009 0.000 2.605 72 L HA 0.044 4.384 4.340 -0.000 0.000 0.296 72 L C 0.524 177.549 176.870 0.259 0.000 1.255 72 L CA 0.205 55.113 54.840 0.113 0.000 0.879 72 L CB 0.143 42.230 42.059 0.046 0.000 1.124 72 L HN 0.239 nan 8.230 nan 0.000 0.507 73 N N 3.331 122.171 118.700 0.234 0.000 2.472 73 N HA 0.445 5.185 4.740 -0.000 0.000 0.289 73 N C -2.451 173.090 175.510 0.051 0.000 1.156 73 N CA -1.714 51.450 53.050 0.189 0.000 0.940 73 N CB 0.986 39.524 38.487 0.086 0.000 1.200 73 N HN 0.241 nan 8.380 nan 0.000 0.511 74 P HA 0.017 nan 4.420 nan 0.000 0.267 74 P C 0.456 177.579 177.300 -0.295 0.000 1.200 74 P CA 0.634 63.348 63.100 -0.643 0.000 0.772 74 P CB 0.177 31.542 31.700 -0.559 0.000 0.855 75 T N -2.181 112.179 114.554 -0.324 0.000 7.366 75 T HA -0.275 4.075 4.350 -0.000 0.000 0.298 75 T C 0.217 174.959 174.700 0.069 0.000 2.046 75 T CA 1.114 63.130 62.100 -0.140 0.000 3.126 75 T CB -2.486 66.363 68.868 -0.032 0.000 2.130 75 T HN 0.556 nan 8.240 nan 0.000 1.215 76 E N 0.469 120.690 120.200 0.036 0.000 2.422 76 E HA 0.410 4.760 4.350 -0.000 0.000 0.260 76 E C 0.408 177.088 176.600 0.133 0.000 1.108 76 E CA -0.122 56.341 56.400 0.104 0.000 0.943 76 E CB 0.878 30.650 29.700 0.120 0.000 0.961 76 E HN 0.401 nan 8.360 nan 0.000 0.443 77 V N 4.044 124.034 119.914 0.127 0.000 2.498 77 V HA 0.271 4.391 4.120 -0.000 0.000 0.279 77 V C 0.386 176.564 176.094 0.140 0.000 1.048 77 V CA -0.286 62.069 62.300 0.092 0.000 0.967 77 V CB 0.275 32.065 31.823 -0.055 0.000 0.988 77 V HN 0.452 nan 8.190 nan 0.000 0.473 78 I N 0.393 121.035 120.570 0.121 0.000 2.693 78 I HA 0.747 4.917 4.170 -0.000 0.000 0.303 78 I C -1.001 175.188 176.117 0.119 0.000 1.025 78 I CA -0.769 60.624 61.300 0.155 0.000 1.086 78 I CB 2.385 40.477 38.000 0.154 0.000 1.268 78 I HN 0.344 nan 8.210 nan 0.000 0.440 79 D N 4.106 124.579 120.400 0.123 0.000 2.185 79 D HA 0.497 5.137 4.640 -0.000 0.000 0.247 79 D C -0.646 175.636 176.300 -0.031 0.000 1.027 79 D CA -0.226 53.810 54.000 0.061 0.000 0.861 79 D CB 2.854 43.694 40.800 0.067 0.000 1.202 79 D HN 0.309 nan 8.370 nan 0.000 0.453 80 V N 2.184 122.006 119.914 -0.154 0.000 2.384 80 V HA 0.531 4.651 4.120 -0.000 0.000 0.287 80 V C 0.288 176.007 176.094 -0.624 0.000 1.020 80 V CA -0.663 61.431 62.300 -0.345 0.000 0.850 80 V CB 1.479 33.113 31.823 -0.314 0.000 0.987 80 V HN 0.466 nan 8.190 nan 0.000 0.436 81 V N 1.733 121.342 119.914 -0.508 0.000 3.159 81 V HA 0.719 4.838 4.120 -0.000 0.000 0.308 81 V C -1.269 174.559 176.094 -0.442 0.000 1.190 81 V CA -0.993 61.056 62.300 -0.417 0.000 1.037 81 V CB 2.281 34.002 31.823 -0.170 0.000 1.060 81 V HN 0.462 nan 8.190 nan 0.000 0.437 82 F N 0.991 120.879 119.950 -0.103 0.000 2.399 82 F HA 0.518 5.045 4.527 -0.000 0.000 0.334 82 F C 1.056 176.839 175.800 -0.029 0.000 1.097 82 F CA -0.414 57.558 58.000 -0.046 0.000 1.076 82 F CB 1.126 40.114 39.000 -0.020 0.000 1.162 82 F HN 0.620 nan 8.300 nan 0.000 0.495 83 E N 1.418 121.715 120.200 0.162 0.000 2.568 83 E HA 0.123 4.473 4.350 -0.000 0.000 0.262 83 E C 0.615 177.267 176.600 0.086 0.000 0.961 83 E CA 0.252 56.706 56.400 0.090 0.000 0.945 83 E CB 0.115 29.860 29.700 0.075 0.000 0.924 83 E HN 0.742 nan 8.360 nan 0.000 0.467 84 E N 0.000 120.230 120.200 0.049 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.422 56.400 0.036 0.000 0.976 84 E CB 0.000 29.711 29.700 0.018 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440