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 2ckh_1_B DATA FIRST_RESID 14 DATA SEQUENCE NDHINLKVAG QDGSVVQFKI KRHTPLSKLM KAYCERQGLS MRQIRFRFDG DATA SEQUENCE QPINETDTPA QLEMEDEDTI DVFQQQTGG 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 14 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.450 175.510 -0.100 0.000 1.280 14 N CA 0.000 53.065 53.050 0.025 0.000 0.885 14 N CB 0.000 38.596 38.487 0.181 0.000 1.341 15 D N -1.058 119.248 120.400 -0.156 0.000 2.217 15 D HA 0.386 5.026 4.640 0.000 0.000 0.248 15 D C -0.699 175.421 176.300 -0.301 0.000 1.008 15 D CA -0.230 53.562 54.000 -0.346 0.000 0.914 15 D CB 0.596 41.269 40.800 -0.211 0.000 1.182 15 D HN 0.440 nan 8.370 nan 0.000 0.451 16 H N 0.421 119.491 119.070 -0.001 0.000 2.679 16 H HA 0.484 5.040 4.556 0.000 0.000 0.369 16 H C -0.219 175.098 175.328 -0.018 0.000 1.178 16 H CA -0.567 55.474 56.048 -0.011 0.000 1.419 16 H CB 0.336 30.099 29.762 0.001 0.000 1.458 16 H HN 0.255 nan 8.280 nan 0.000 0.605 17 I N -1.848 118.780 120.570 0.097 0.000 2.969 17 I HA 0.383 4.553 4.170 0.000 0.000 0.307 17 I C -0.760 175.383 176.117 0.044 0.000 1.149 17 I CA -1.050 60.276 61.300 0.044 0.000 1.008 17 I CB 2.028 40.021 38.000 -0.012 0.000 1.232 17 I HN 0.504 nan 8.210 nan 0.000 0.435 18 N N 3.358 122.080 118.700 0.037 0.000 2.479 18 N HA 0.654 5.394 4.740 0.000 0.000 0.285 18 N C -1.400 174.134 175.510 0.040 0.000 1.075 18 N CA -0.461 52.617 53.050 0.046 0.000 0.967 18 N CB 1.758 40.268 38.487 0.039 0.000 1.137 18 N HN 0.465 nan 8.380 nan 0.000 0.472 19 L N 2.301 123.567 121.223 0.071 0.000 2.438 19 L HA 0.379 4.719 4.340 0.000 0.000 0.270 19 L C -0.358 176.574 176.870 0.104 0.000 0.972 19 L CA -0.727 54.151 54.840 0.063 0.000 0.831 19 L CB 2.186 44.254 42.059 0.015 0.000 1.273 19 L HN 0.268 nan 8.230 nan 0.000 0.405 20 K N 2.792 123.237 120.400 0.076 0.000 2.234 20 K HA 0.523 4.844 4.320 0.000 0.000 0.282 20 K C -0.903 175.737 176.600 0.067 0.000 1.039 20 K CA -0.590 55.740 56.287 0.072 0.000 0.928 20 K CB 2.168 34.700 32.500 0.053 0.000 1.039 20 K HN 0.214 nan 8.250 nan 0.000 0.470 21 V N 2.558 122.515 119.914 0.070 0.000 2.326 21 V HA 0.337 4.457 4.120 0.000 0.000 0.281 21 V C -0.364 175.730 176.094 0.001 0.000 1.015 21 V CA -0.904 61.382 62.300 -0.024 0.000 0.823 21 V CB 1.195 32.912 31.823 -0.176 0.000 1.009 21 V HN 0.867 nan 8.190 nan 0.000 0.436 22 A N 4.007 126.808 122.820 -0.032 0.000 2.249 22 A HA 0.788 5.109 4.320 0.000 0.000 0.314 22 A C 0.631 178.180 177.584 -0.058 0.000 1.290 22 A CA -0.047 51.983 52.037 -0.012 0.000 0.893 22 A CB 0.726 19.716 19.000 -0.017 0.000 1.165 22 A HN 0.946 nan 8.150 nan 0.000 0.530 23 G N 1.043 109.863 108.800 0.033 0.000 2.539 23 G HA2 0.383 4.343 3.960 0.000 0.000 0.258 23 G HA3 0.383 4.343 3.960 0.000 0.000 0.258 23 G C 0.748 175.631 174.900 -0.029 0.000 1.202 23 G CA -0.117 44.994 45.100 0.017 0.000 0.851 23 G HN 0.899 nan 8.290 nan 0.000 0.556 24 Q N 0.294 120.069 119.800 -0.042 0.000 2.515 24 Q HA -0.058 4.282 4.340 0.000 0.000 0.214 24 Q C 0.295 176.314 176.000 0.032 0.000 0.971 24 Q CA 1.078 56.889 55.803 0.013 0.000 0.952 24 Q CB 0.105 28.892 28.738 0.081 0.000 0.999 24 Q HN 0.657 nan 8.270 nan 0.000 0.524 25 D N -0.060 120.355 120.400 0.027 0.000 2.328 25 D HA 0.105 4.745 4.640 0.000 0.000 0.221 25 D C 0.813 177.127 176.300 0.023 0.000 1.072 25 D CA 0.381 54.396 54.000 0.026 0.000 0.850 25 D CB -0.092 40.721 40.800 0.023 0.000 0.922 25 D HN 0.352 nan 8.370 nan 0.000 0.516 26 G N 0.974 109.788 108.800 0.023 0.000 2.256 26 G HA2 -0.220 3.740 3.960 0.000 0.000 0.272 26 G HA3 -0.220 3.740 3.960 0.000 0.000 0.272 26 G C 0.041 174.956 174.900 0.025 0.000 1.076 26 G CA 0.351 45.464 45.100 0.021 0.000 0.882 26 G HN 0.812 nan 8.290 nan 0.000 0.497 27 S N -1.101 114.621 115.700 0.038 0.000 2.669 27 S HA 0.670 5.140 4.470 0.000 0.000 0.315 27 S C -0.054 174.592 174.600 0.076 0.000 1.106 27 S CA -0.659 57.570 58.200 0.049 0.000 1.107 27 S CB 2.284 65.513 63.200 0.048 0.000 0.990 27 S HN 0.927 nan 8.310 nan 0.000 0.471 28 V N 3.933 123.879 119.914 0.053 0.000 2.488 28 V HA 0.322 4.442 4.120 0.000 0.000 0.277 28 V C -0.095 176.038 176.094 0.064 0.000 1.046 28 V CA -0.378 61.956 62.300 0.058 0.000 0.986 28 V CB 1.138 32.980 31.823 0.031 0.000 0.989 28 V HN 0.796 nan 8.190 nan 0.000 0.475 29 V N 5.765 125.745 119.914 0.110 0.000 2.376 29 V HA 0.328 4.448 4.120 0.000 0.000 0.287 29 V C 0.105 176.176 176.094 -0.037 0.000 1.015 29 V CA -0.750 61.583 62.300 0.054 0.000 0.834 29 V CB 1.407 33.366 31.823 0.227 0.000 1.001 29 V HN 0.844 nan 8.190 nan 0.000 0.428 30 Q N 3.447 123.160 119.800 -0.145 0.000 2.394 30 Q HA 0.560 4.900 4.340 0.000 0.000 0.248 30 Q C -1.193 174.621 176.000 -0.310 0.000 0.992 30 Q CA 0.270 55.998 55.803 -0.125 0.000 0.888 30 Q CB 1.638 30.320 28.738 -0.093 0.000 1.257 30 Q HN 0.636 nan 8.270 nan 0.000 0.462 31 F N 0.096 120.052 119.950 0.011 0.000 2.628 31 F HA 0.328 4.855 4.527 0.000 0.000 0.309 31 F C -0.214 175.578 175.800 -0.014 0.000 1.108 31 F CA -0.861 57.139 58.000 -0.000 0.000 0.971 31 F CB 2.066 41.062 39.000 -0.007 0.000 1.279 31 F HN 0.173 nan 8.300 nan 0.000 0.441 32 K N 3.331 123.877 120.400 0.243 0.000 2.206 32 K HA 0.747 5.067 4.320 0.000 0.000 0.264 32 K C -1.569 175.088 176.600 0.094 0.000 0.967 32 K CA -0.865 55.492 56.287 0.118 0.000 0.844 32 K CB 2.431 34.959 32.500 0.046 0.000 1.099 32 K HN 0.446 nan 8.250 nan 0.000 0.441 33 I N 1.297 121.904 120.570 0.062 0.000 2.918 33 I HA 0.168 4.338 4.170 0.000 0.000 0.301 33 I C -1.232 174.931 176.117 0.077 0.000 1.312 33 I CA -0.702 60.620 61.300 0.036 0.000 1.007 33 I CB 1.993 39.972 38.000 -0.035 0.000 1.281 33 I HN 0.415 nan 8.210 nan 0.000 0.440 34 K N 4.743 125.203 120.400 0.100 0.000 2.382 34 K HA 0.235 4.555 4.320 0.000 0.000 0.275 34 K C 0.820 177.412 176.600 -0.013 0.000 1.009 34 K CA -0.143 56.198 56.287 0.091 0.000 0.970 34 K CB 0.697 33.273 32.500 0.127 0.000 0.934 34 K HN 0.662 nan 8.250 nan 0.000 0.479 35 R N 2.465 122.907 120.500 -0.096 0.000 2.316 35 R HA -0.045 4.295 4.340 0.000 0.000 0.202 35 R C 0.652 176.739 176.300 -0.356 0.000 1.029 35 R CA 0.914 56.865 56.100 -0.249 0.000 1.018 35 R CB -0.110 29.987 30.300 -0.339 0.000 0.888 35 R HN 0.571 nan 8.270 nan 0.000 0.471 36 H N 0.769 119.813 119.070 -0.044 0.000 2.542 36 H HA 0.194 4.751 4.556 0.000 0.000 0.283 36 H C -0.160 175.141 175.328 -0.045 0.000 1.059 36 H CA 0.025 56.047 56.048 -0.044 0.000 1.162 36 H CB 0.742 30.482 29.762 -0.036 0.000 1.539 36 H HN 0.071 nan 8.280 nan 0.000 0.543 37 T N 4.173 118.737 114.554 0.017 0.000 2.845 37 T HA 0.190 4.540 4.350 0.000 0.000 0.288 37 T C -2.327 172.343 174.700 -0.050 0.000 0.980 37 T CA -1.563 60.531 62.100 -0.010 0.000 1.071 37 T CB 1.987 70.841 68.868 -0.024 0.000 0.941 37 T HN 0.109 nan 8.240 nan 0.000 0.487 38 P HA 0.109 nan 4.420 nan 0.000 0.267 38 P C 0.274 177.509 177.300 -0.109 0.000 1.200 38 P CA -0.249 62.811 63.100 -0.067 0.000 0.772 38 P CB 0.707 32.377 31.700 -0.049 0.000 0.855 39 L N 1.662 122.802 121.223 -0.138 0.000 2.552 39 L HA -0.060 4.280 4.340 0.000 0.000 0.227 39 L C 2.496 179.233 176.870 -0.221 0.000 1.146 39 L CA 1.072 55.786 54.840 -0.210 0.000 0.858 39 L CB -0.804 41.102 42.059 -0.256 0.000 0.969 39 L HN 0.333 nan 8.230 nan 0.000 0.451 40 S N -0.195 115.418 115.700 -0.145 0.000 2.365 40 S HA -0.266 4.204 4.470 0.000 0.000 0.225 40 S C 2.110 176.636 174.600 -0.123 0.000 1.039 40 S CA 1.400 59.533 58.200 -0.111 0.000 1.033 40 S CB -0.177 62.985 63.200 -0.062 0.000 0.887 40 S HN 0.367 nan 8.310 nan 0.000 0.447 41 K N 0.775 121.099 120.400 -0.125 0.000 2.059 41 K HA -0.169 4.151 4.320 0.000 0.000 0.212 41 K C 2.200 178.678 176.600 -0.202 0.000 1.050 41 K CA 1.591 57.801 56.287 -0.128 0.000 0.927 41 K CB -0.478 31.954 32.500 -0.114 0.000 0.714 41 K HN 0.394 nan 8.250 nan 0.000 0.447 42 L N 0.476 121.512 121.223 -0.312 0.000 2.023 42 L HA -0.144 4.196 4.340 0.000 0.000 0.205 42 L C 2.531 179.165 176.870 -0.394 0.000 1.073 42 L CA 1.082 55.607 54.840 -0.525 0.000 0.745 42 L CB -0.200 41.483 42.059 -0.626 0.000 0.900 42 L HN 0.212 nan 8.230 nan 0.000 0.435 43 M N -0.091 119.288 119.600 -0.367 0.000 2.088 43 M HA -0.314 4.167 4.480 0.000 0.000 0.256 43 M C 2.268 178.596 176.300 0.047 0.000 1.071 43 M CA 2.225 57.352 55.300 -0.288 0.000 1.097 43 M CB -0.585 31.827 32.600 -0.312 0.000 1.315 43 M HN 0.188 nan 8.290 nan 0.000 0.406 44 K N 0.056 120.461 120.400 0.008 0.000 2.148 44 K HA -0.044 4.276 4.320 0.000 0.000 0.204 44 K C 2.066 178.708 176.600 0.069 0.000 1.050 44 K CA 1.232 57.554 56.287 0.058 0.000 0.942 44 K CB -0.225 32.288 32.500 0.023 0.000 0.724 44 K HN 0.331 nan 8.250 nan 0.000 0.446 45 A N 0.518 123.357 122.820 0.031 0.000 1.929 45 A HA -0.170 4.150 4.320 0.000 0.000 0.216 45 A C 1.967 179.684 177.584 0.220 0.000 1.176 45 A CA 0.959 53.048 52.037 0.087 0.000 0.628 45 A CB -0.593 18.419 19.000 0.020 0.000 0.816 45 A HN 0.392 nan 8.150 nan 0.000 0.444 46 Y N 0.090 120.462 120.300 0.119 0.000 2.352 46 Y HA -0.238 4.312 4.550 0.000 0.000 0.292 46 Y C 2.333 178.343 175.900 0.183 0.000 1.136 46 Y CA 1.366 59.613 58.100 0.245 0.000 1.227 46 Y CB -0.364 38.257 38.460 0.268 0.000 0.991 46 Y HN 0.428 nan 8.280 nan 0.000 0.545 47 C N -0.527 118.880 119.300 0.178 0.000 2.544 47 C HA -0.060 4.400 4.460 0.000 0.000 0.280 47 C C 2.515 177.512 174.990 0.012 0.000 1.295 47 C CA 0.841 59.904 59.018 0.075 0.000 1.702 47 C CB -1.018 26.800 27.740 0.130 0.000 2.090 47 C HN 0.601 nan 8.230 nan 0.000 0.493 48 E N 1.046 121.272 120.200 0.043 0.000 2.013 48 E HA -0.212 4.138 4.350 0.000 0.000 0.202 48 E C 1.367 177.971 176.600 0.006 0.000 1.018 48 E CA 1.060 57.476 56.400 0.027 0.000 0.834 48 E CB -0.160 29.564 29.700 0.040 0.000 0.770 48 E HN 0.315 nan 8.360 nan 0.000 0.459 49 R N 1.147 121.662 120.500 0.024 0.000 2.590 49 R HA -0.069 4.272 4.340 0.000 0.000 0.274 49 R C -0.470 175.779 176.300 -0.084 0.000 1.061 49 R CA 0.295 56.393 56.100 -0.003 0.000 1.081 49 R CB 0.644 30.973 30.300 0.049 0.000 0.984 49 R HN 0.396 nan 8.270 nan 0.000 0.448 50 Q N 1.414 121.148 119.800 -0.110 0.000 2.457 50 Q HA -0.133 4.208 4.340 0.000 0.000 0.333 50 Q C -0.733 175.162 176.000 -0.175 0.000 1.448 50 Q CA 1.033 56.729 55.803 -0.179 0.000 0.891 50 Q CB -1.390 27.154 28.738 -0.322 0.000 1.142 50 Q HN 1.012 nan 8.270 nan 0.000 0.375 51 G N 1.660 110.404 108.800 -0.094 0.000 2.134 51 G HA2 0.153 4.113 3.960 0.000 0.000 0.253 51 G HA3 0.153 4.113 3.960 0.000 0.000 0.253 51 G C -0.026 174.835 174.900 -0.064 0.000 0.960 51 G CA 0.511 45.575 45.100 -0.061 0.000 0.922 51 G HN 0.476 nan 8.290 nan 0.000 0.394 52 L N 1.258 122.458 121.223 -0.038 0.000 2.838 52 L HA 0.311 4.651 4.340 0.000 0.000 0.266 52 L C 1.149 178.032 176.870 0.022 0.000 1.040 52 L CA -0.573 54.259 54.840 -0.013 0.000 0.906 52 L CB 1.546 43.593 42.059 -0.020 0.000 1.501 52 L HN 0.647 nan 8.230 nan 0.000 0.407 53 S N 1.068 116.784 115.700 0.027 0.000 2.374 53 S HA -0.027 4.443 4.470 0.000 0.000 0.207 53 S C 1.092 175.725 174.600 0.055 0.000 1.042 53 S CA 2.401 60.620 58.200 0.033 0.000 1.034 53 S CB 0.030 63.243 63.200 0.022 0.000 1.018 53 S HN 0.748 nan 8.310 nan 0.000 0.419 54 M N -1.448 118.188 119.600 0.060 0.000 3.096 54 M HA -0.060 4.420 4.480 0.000 0.000 0.233 54 M C 0.071 176.408 176.300 0.061 0.000 0.526 54 M CA 0.921 56.275 55.300 0.089 0.000 0.894 54 M CB -0.769 31.895 32.600 0.107 0.000 3.171 54 M HN 0.308 nan 8.290 nan 0.000 0.308 55 R N 0.905 121.431 120.500 0.044 0.000 2.752 55 R HA 0.320 4.660 4.340 0.000 0.000 0.279 55 R C 0.419 176.732 176.300 0.021 0.000 1.212 55 R CA 0.438 56.559 56.100 0.034 0.000 1.169 55 R CB 0.035 30.353 30.300 0.031 0.000 1.286 55 R HN 0.615 nan 8.270 nan 0.000 0.564 56 Q N 0.105 119.912 119.800 0.012 0.000 1.988 56 Q HA 0.199 4.539 4.340 0.000 0.000 0.202 56 Q C -0.148 175.844 176.000 -0.012 0.000 0.760 56 Q CA 0.011 55.817 55.803 0.004 0.000 0.940 56 Q CB 1.008 29.751 28.738 0.008 0.000 1.214 56 Q HN 0.284 nan 8.270 nan 0.000 0.432 57 I N -2.789 117.755 120.570 -0.043 0.000 3.145 57 I HA 0.683 4.853 4.170 0.000 0.000 0.313 57 I C -1.121 174.896 176.117 -0.166 0.000 1.122 57 I CA -1.364 59.866 61.300 -0.117 0.000 0.987 57 I CB 2.145 40.018 38.000 -0.211 0.000 1.236 57 I HN -0.241 nan 8.210 nan 0.000 0.453 58 R N 1.954 122.316 120.500 -0.229 0.000 2.548 58 R HA 0.526 4.866 4.340 0.000 0.000 0.280 58 R C -1.990 174.182 176.300 -0.212 0.000 1.061 58 R CA -0.573 55.445 56.100 -0.136 0.000 0.915 58 R CB 2.132 32.460 30.300 0.048 0.000 1.210 58 R HN 0.478 nan 8.270 nan 0.000 0.442 59 F N 1.656 121.655 119.950 0.082 0.000 2.422 59 F HA 0.568 5.095 4.527 0.000 0.000 0.333 59 F C 0.617 176.484 175.800 0.112 0.000 1.095 59 F CA -0.653 57.370 58.000 0.039 0.000 1.038 59 F CB 1.459 40.446 39.000 -0.021 0.000 1.156 59 F HN 0.153 nan 8.300 nan 0.000 0.483 60 R N 2.473 123.164 120.500 0.318 0.000 2.564 60 R HA 0.322 4.662 4.340 0.000 0.000 0.284 60 R C -1.836 174.631 176.300 0.278 0.000 1.031 60 R CA -0.823 55.453 56.100 0.292 0.000 0.904 60 R CB 2.383 32.877 30.300 0.324 0.000 1.199 60 R HN 0.661 nan 8.270 nan 0.000 0.443 61 F N 4.146 124.150 119.950 0.090 0.000 2.334 61 F HA 0.185 4.712 4.527 0.000 0.000 0.367 61 F C -0.230 175.604 175.800 0.057 0.000 1.115 61 F CA -0.290 57.743 58.000 0.054 0.000 1.116 61 F CB 0.743 39.757 39.000 0.024 0.000 1.230 61 F HN 0.640 nan 8.300 nan 0.000 0.484 62 D N 4.775 124.948 120.400 -0.379 0.000 2.686 62 D HA -0.201 4.439 4.640 0.000 0.000 0.235 62 D C 1.209 177.438 176.300 -0.118 0.000 1.160 62 D CA 1.605 55.408 54.000 -0.328 0.000 0.645 62 D CB -1.210 39.255 40.800 -0.560 0.000 1.039 62 D HN 1.126 nan 8.370 nan 0.000 0.423 63 G N -0.487 108.312 108.800 -0.002 0.000 2.377 63 G HA2 -0.424 3.536 3.960 0.000 0.000 0.250 63 G HA3 -0.424 3.536 3.960 0.000 0.000 0.250 63 G C 0.386 175.316 174.900 0.050 0.000 1.039 63 G CA 0.749 45.866 45.100 0.028 0.000 0.625 63 G HN 0.680 nan 8.290 nan 0.000 0.526 64 Q N 2.724 122.558 119.800 0.057 0.000 2.255 64 Q HA 0.456 4.797 4.340 0.000 0.000 0.280 64 Q C -2.294 173.783 176.000 0.129 0.000 1.068 64 Q CA -1.200 54.658 55.803 0.091 0.000 0.911 64 Q CB 0.629 29.442 28.738 0.125 0.000 1.157 64 Q HN 0.316 nan 8.270 nan 0.000 0.380 65 P HA 0.040 nan 4.420 nan 0.000 0.265 65 P C -0.874 176.499 177.300 0.120 0.000 1.222 65 P CA 0.363 63.533 63.100 0.117 0.000 0.767 65 P CB 0.325 32.074 31.700 0.081 0.000 0.801 66 I N 3.994 124.655 120.570 0.150 0.000 2.441 66 I HA 0.151 4.321 4.170 0.000 0.000 0.287 66 I C 0.867 177.041 176.117 0.094 0.000 1.049 66 I CA -0.088 61.277 61.300 0.108 0.000 1.381 66 I CB 0.358 38.417 38.000 0.098 0.000 1.409 66 I HN 0.271 nan 8.210 nan 0.000 0.523 67 N N 5.187 123.915 118.700 0.047 0.000 2.443 67 N HA 0.220 4.960 4.740 0.000 0.000 0.293 67 N C 0.597 176.106 175.510 -0.000 0.000 1.159 67 N CA -0.638 52.436 53.050 0.039 0.000 0.904 67 N CB 1.574 40.081 38.487 0.033 0.000 1.214 67 N HN 0.529 nan 8.380 nan 0.000 0.513 68 E N 0.423 120.625 120.200 0.003 0.000 2.058 68 E HA -0.158 4.193 4.350 0.000 0.000 0.194 68 E C 1.107 177.685 176.600 -0.036 0.000 0.997 68 E CA 1.748 58.131 56.400 -0.029 0.000 0.801 68 E CB -0.091 29.604 29.700 -0.008 0.000 0.746 68 E HN 0.586 nan 8.360 nan 0.000 0.450 69 T N 1.558 116.102 114.554 -0.017 0.000 2.680 69 T HA -0.173 4.177 4.350 0.000 0.000 0.268 69 T C 0.515 175.199 174.700 -0.026 0.000 1.033 69 T CA 1.260 63.350 62.100 -0.016 0.000 1.152 69 T CB -0.501 68.364 68.868 -0.005 0.000 0.859 69 T HN 0.121 nan 8.240 nan 0.000 0.452 70 D N 2.112 122.493 120.400 -0.031 0.000 2.443 70 D HA 0.242 4.882 4.640 0.000 0.000 0.234 70 D C 0.605 176.865 176.300 -0.067 0.000 1.172 70 D CA 0.613 54.589 54.000 -0.041 0.000 0.878 70 D CB 0.401 41.178 40.800 -0.039 0.000 1.204 70 D HN 0.485 nan 8.370 nan 0.000 0.453 71 T N -2.157 112.355 114.554 -0.069 0.000 2.893 71 T HA 0.433 4.783 4.350 0.000 0.000 0.293 71 T C -2.243 172.380 174.700 -0.130 0.000 1.027 71 T CA -1.911 60.135 62.100 -0.091 0.000 0.988 71 T CB 2.386 71.224 68.868 -0.049 0.000 1.043 71 T HN -0.085 nan 8.240 nan 0.000 0.461 72 P HA -0.290 nan 4.420 nan 0.000 0.219 72 P C 1.727 178.904 177.300 -0.206 0.000 1.159 72 P CA 2.576 65.542 63.100 -0.223 0.000 0.944 72 P CB -0.452 31.119 31.700 -0.216 0.000 0.792 73 A N -0.505 122.187 122.820 -0.214 0.000 1.917 73 A HA -0.293 4.027 4.320 0.000 0.000 0.219 73 A C 2.418 179.946 177.584 -0.092 0.000 1.182 73 A CA 2.272 54.199 52.037 -0.184 0.000 0.633 73 A CB -1.620 17.219 19.000 -0.268 0.000 0.819 73 A HN 0.285 nan 8.150 nan 0.000 0.448 74 Q N -1.307 118.452 119.800 -0.069 0.000 2.364 74 Q HA -0.035 4.305 4.340 0.000 0.000 0.207 74 Q C 0.681 176.660 176.000 -0.036 0.000 0.970 74 Q CA 0.691 56.474 55.803 -0.033 0.000 0.888 74 Q CB 0.019 28.745 28.738 -0.021 0.000 0.951 74 Q HN 0.465 nan 8.270 nan 0.000 0.469 75 L N 0.551 121.727 121.223 -0.078 0.000 2.700 75 L HA 0.177 4.517 4.340 0.000 0.000 0.234 75 L C -0.065 176.774 176.870 -0.052 0.000 1.156 75 L CA 0.627 55.429 54.840 -0.063 0.000 0.946 75 L CB -0.376 41.596 42.059 -0.145 0.000 1.216 75 L HN 0.240 nan 8.230 nan 0.000 0.493 76 E N -0.317 119.850 120.200 -0.055 0.000 2.440 76 E HA -0.250 4.100 4.350 0.000 0.000 0.246 76 E C 0.308 176.872 176.600 -0.059 0.000 1.165 76 E CA 0.317 56.702 56.400 -0.024 0.000 0.726 76 E CB -0.908 28.823 29.700 0.052 0.000 1.271 76 E HN 0.460 nan 8.360 nan 0.000 0.397 77 M N 0.106 119.569 119.600 -0.229 0.000 2.226 77 M HA 0.257 4.737 4.480 0.000 0.000 0.324 77 M C 0.657 176.866 176.300 -0.151 0.000 1.112 77 M CA 0.921 56.013 55.300 -0.347 0.000 1.176 77 M CB 0.682 32.963 32.600 -0.531 0.000 1.430 77 M HN 0.041 nan 8.290 nan 0.000 0.462 78 E N -0.184 119.965 120.200 -0.086 0.000 2.450 78 E HA 0.216 4.566 4.350 0.000 0.000 0.272 78 E C -1.604 174.983 176.600 -0.022 0.000 0.967 78 E CA -0.889 55.490 56.400 -0.036 0.000 0.818 78 E CB 1.478 31.185 29.700 0.011 0.000 1.401 78 E HN 0.518 nan 8.360 nan 0.000 0.450 79 D N 1.369 121.765 120.400 -0.006 0.000 2.488 79 D HA -0.062 4.578 4.640 0.000 0.000 0.238 79 D C -0.239 176.076 176.300 0.024 0.000 1.138 79 D CA 1.047 55.051 54.000 0.007 0.000 0.873 79 D CB 0.364 41.171 40.800 0.012 0.000 1.183 79 D HN 0.401 nan 8.370 nan 0.000 0.458 80 E N 0.459 120.675 120.200 0.028 0.000 3.170 80 E HA -0.234 4.116 4.350 0.000 0.000 0.284 80 E C -0.465 176.171 176.600 0.060 0.000 0.967 80 E CA 0.730 57.153 56.400 0.039 0.000 0.919 80 E CB -1.224 28.496 29.700 0.033 0.000 1.469 80 E HN 0.587 nan 8.360 nan 0.000 0.444 81 D N 0.754 121.198 120.400 0.073 0.000 2.368 81 D HA 0.200 4.840 4.640 0.000 0.000 0.240 81 D C 0.235 176.629 176.300 0.156 0.000 1.169 81 D CA 0.541 54.633 54.000 0.153 0.000 0.906 81 D CB 0.721 41.648 40.800 0.211 0.000 1.187 81 D HN -0.122 nan 8.370 nan 0.000 0.435 82 T N 1.280 115.967 114.554 0.222 0.000 2.855 82 T HA 0.577 4.927 4.350 0.000 0.000 0.281 82 T C 0.304 175.146 174.700 0.237 0.000 1.007 82 T CA -0.566 61.630 62.100 0.161 0.000 1.009 82 T CB 0.903 69.826 68.868 0.092 0.000 0.983 82 T HN 0.138 nan 8.240 nan 0.000 0.455 83 I N 2.536 123.192 120.570 0.143 0.000 2.378 83 I HA 0.290 4.461 4.170 0.000 0.000 0.291 83 I C -0.171 175.961 176.117 0.025 0.000 0.992 83 I CA -0.828 60.558 61.300 0.144 0.000 1.154 83 I CB 1.389 39.434 38.000 0.074 0.000 1.315 83 I HN 0.512 nan 8.210 nan 0.000 0.448 84 D N 5.722 126.118 120.400 -0.007 0.000 2.255 84 D HA 0.321 4.961 4.640 0.000 0.000 0.249 84 D C -0.705 175.307 176.300 -0.479 0.000 1.078 84 D CA -0.016 53.821 54.000 -0.271 0.000 0.896 84 D CB 2.934 43.597 40.800 -0.229 0.000 1.194 84 D HN 0.129 nan 8.370 nan 0.000 0.429 85 V N 3.359 122.828 119.914 -0.741 0.000 2.638 85 V HA 0.555 4.676 4.120 0.000 0.000 0.306 85 V C -1.515 174.085 176.094 -0.823 0.000 1.052 85 V CA -0.511 61.374 62.300 -0.692 0.000 0.885 85 V CB 1.118 32.662 31.823 -0.466 0.000 0.999 85 V HN 0.366 nan 8.190 nan 0.000 0.424 86 F N 3.225 123.098 119.950 -0.128 0.000 2.611 86 F HA 0.576 5.103 4.527 0.000 0.000 0.324 86 F C 0.205 175.953 175.800 -0.086 0.000 1.061 86 F CA -0.746 57.209 58.000 -0.075 0.000 0.954 86 F CB 1.701 40.669 39.000 -0.052 0.000 1.301 86 F HN 0.438 nan 8.300 nan 0.000 0.482 87 Q N 0.853 120.743 119.800 0.151 0.000 2.373 87 Q HA 0.070 4.410 4.340 0.000 0.000 0.255 87 Q C 0.961 176.999 176.000 0.063 0.000 0.980 87 Q CA -0.093 55.752 55.803 0.070 0.000 0.882 87 Q CB 1.347 30.118 28.738 0.055 0.000 1.249 87 Q HN 0.797 nan 8.270 nan 0.000 0.438 88 Q N 2.057 121.874 119.800 0.028 0.000 2.170 88 Q HA -0.224 4.117 4.340 0.000 0.000 0.203 88 Q C -0.675 175.329 176.000 0.006 0.000 0.976 88 Q CA 1.576 57.388 55.803 0.016 0.000 0.858 88 Q CB 0.090 28.833 28.738 0.008 0.000 0.907 88 Q HN 0.714 nan 8.270 nan 0.000 0.433 89 Q N -1.017 118.788 119.800 0.007 0.000 3.120 89 Q HA -0.170 4.171 4.340 0.000 0.000 0.056 89 Q C -1.477 174.518 176.000 -0.007 0.000 1.648 89 Q CA 0.940 56.742 55.803 -0.003 0.000 0.302 89 Q CB -1.694 27.035 28.738 -0.015 0.000 0.588 89 Q HN 0.157 nan 8.270 nan 0.000 0.322 90 T N 1.406 115.957 114.554 -0.005 0.000 2.903 90 T HA 0.915 5.265 4.350 0.000 0.000 0.299 90 T C -0.476 174.220 174.700 -0.006 0.000 1.093 90 T CA 0.166 62.263 62.100 -0.005 0.000 1.002 90 T CB 1.991 70.858 68.868 -0.001 0.000 1.127 90 T HN 1.287 nan 8.240 nan 0.000 0.488 91 G N 0.683 109.479 108.800 -0.007 0.000 2.742 91 G HA2 0.640 4.601 3.960 0.000 0.000 0.296 91 G HA3 0.640 4.601 3.960 0.000 0.000 0.296 91 G C -0.441 174.456 174.900 -0.006 0.000 1.436 91 G CA -0.173 44.923 45.100 -0.007 0.000 0.928 91 G HN 0.958 nan 8.290 nan 0.000 0.520 92 G N 0.000 108.797 108.800 -0.005 0.000 5.446 92 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 92 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925