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 1f23_1_C DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGTKQ LQARIXXXXR GGWMEWDREI DATA SEQUENCE NNYTSLIHSL IEESQNQQEK NEQEL 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.600 174.600 -0.000 0.000 0.000 1 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 2 G N 0.489 109.289 108.800 -0.000 0.000 2.448 2 G HA2 0.008 3.969 3.960 0.002 0.000 0.219 2 G HA3 0.008 3.969 3.960 0.002 0.000 0.219 2 G C 1.077 175.977 174.900 -0.000 0.000 1.127 2 G CA 0.995 46.095 45.100 -0.000 0.000 0.766 2 G HN 0.699 nan 8.290 nan 0.000 0.552 3 I N 0.117 120.686 120.570 -0.001 0.000 2.193 3 I HA -0.124 4.048 4.170 0.002 0.000 0.240 3 I C 2.739 178.856 176.117 -0.001 0.000 1.084 3 I CA 0.485 61.785 61.300 -0.001 0.000 1.365 3 I CB -0.331 37.669 38.000 -0.001 0.000 1.064 3 I HN 0.011 nan 8.210 nan 0.000 0.410 4 V N 0.420 120.334 119.914 -0.001 0.000 2.295 4 V HA -0.323 3.798 4.120 0.002 0.000 0.246 4 V C 2.447 178.540 176.094 -0.001 0.000 1.049 4 V CA 1.867 64.167 62.300 -0.001 0.000 1.024 4 V CB -0.724 31.098 31.823 -0.001 0.000 0.648 4 V HN 0.433 nan 8.190 nan 0.000 0.447 5 Q N -0.636 119.164 119.800 -0.000 0.000 2.077 5 Q HA -0.294 4.047 4.340 0.002 0.000 0.206 5 Q C 2.426 178.426 176.000 -0.000 0.000 0.989 5 Q CA 2.274 58.077 55.803 -0.000 0.000 0.853 5 Q CB -0.235 28.503 28.738 0.000 0.000 0.907 5 Q HN 0.654 nan 8.270 nan 0.000 0.418 6 Q N 0.164 119.964 119.800 -0.001 0.000 2.046 6 Q HA -0.229 4.112 4.340 0.002 0.000 0.200 6 Q C 2.033 178.031 176.000 -0.002 0.000 0.975 6 Q CA 1.408 57.210 55.803 -0.001 0.000 0.836 6 Q CB 0.048 28.785 28.738 -0.001 0.000 0.896 6 Q HN 0.473 nan 8.270 nan 0.000 0.428 7 Q N 0.163 119.962 119.800 -0.002 0.000 2.197 7 Q HA -0.225 4.116 4.340 0.002 0.000 0.207 7 Q C 1.790 177.787 176.000 -0.004 0.000 0.984 7 Q CA 1.567 57.368 55.803 -0.003 0.000 0.869 7 Q CB -0.310 28.426 28.738 -0.003 0.000 0.906 7 Q HN 0.505 nan 8.270 nan 0.000 0.426 8 N N 0.546 119.244 118.700 -0.003 0.000 2.106 8 N HA -0.173 4.568 4.740 0.002 0.000 0.188 8 N C 1.457 176.965 175.510 -0.003 0.000 1.029 8 N CA 1.064 54.112 53.050 -0.002 0.000 0.848 8 N CB 0.015 38.501 38.487 -0.001 0.000 1.007 8 N HN 0.275 nan 8.380 nan 0.000 0.423 9 N N 0.021 118.720 118.700 -0.002 0.000 2.069 9 N HA -0.159 4.582 4.740 0.002 0.000 0.191 9 N C 1.636 177.144 175.510 -0.004 0.000 1.031 9 N CA 0.783 53.832 53.050 -0.001 0.000 0.852 9 N CB -0.050 38.437 38.487 -0.000 0.000 1.018 9 N HN 0.124 nan 8.380 nan 0.000 0.423 10 L N 0.901 122.121 121.223 -0.005 0.000 2.013 10 L HA -0.160 4.181 4.340 0.002 0.000 0.212 10 L C 2.149 179.012 176.870 -0.011 0.000 1.073 10 L CA 1.264 56.099 54.840 -0.007 0.000 0.753 10 L CB -0.995 41.060 42.059 -0.007 0.000 0.890 10 L HN 0.278 nan 8.230 nan 0.000 0.432 11 L N -0.517 120.699 121.223 -0.012 0.000 2.017 11 L HA -0.197 4.145 4.340 0.002 0.000 0.208 11 L C 2.658 179.515 176.870 -0.022 0.000 1.073 11 L CA 1.683 56.513 54.840 -0.017 0.000 0.745 11 L CB -0.592 41.459 42.059 -0.013 0.000 0.894 11 L HN 0.192 nan 8.230 nan 0.000 0.432 12 R N -0.494 119.998 120.500 -0.013 0.000 2.120 12 R HA -0.098 4.243 4.340 0.002 0.000 0.234 12 R C 2.246 178.538 176.300 -0.013 0.000 1.123 12 R CA 1.171 57.265 56.100 -0.010 0.000 0.975 12 R CB -0.641 29.660 30.300 0.001 0.000 0.866 12 R HN 0.549 nan 8.270 nan 0.000 0.446 13 A N 1.427 124.241 122.820 -0.012 0.000 1.858 13 A HA -0.142 4.180 4.320 0.002 0.000 0.216 13 A C 2.159 179.730 177.584 -0.023 0.000 1.190 13 A CA 1.216 53.247 52.037 -0.010 0.000 0.617 13 A CB -0.494 18.502 19.000 -0.007 0.000 0.827 13 A HN 0.168 nan 8.150 nan 0.000 0.443 14 I N -0.690 119.862 120.570 -0.031 0.000 2.208 14 I HA -0.285 3.886 4.170 0.002 0.000 0.245 14 I C 2.597 178.666 176.117 -0.080 0.000 1.097 14 I CA 1.870 63.144 61.300 -0.044 0.000 1.363 14 I CB -0.370 37.606 38.000 -0.039 0.000 1.051 14 I HN 0.485 nan 8.210 nan 0.000 0.413 15 E N 0.783 120.924 120.200 -0.099 0.000 2.072 15 E HA -0.207 4.145 4.350 0.002 0.000 0.191 15 E C 2.321 178.776 176.600 -0.240 0.000 0.985 15 E CA 1.187 57.467 56.400 -0.199 0.000 0.801 15 E CB -0.032 29.579 29.700 -0.148 0.000 0.750 15 E HN 0.497 nan 8.360 nan 0.000 0.452 16 A N 0.684 123.459 122.820 -0.075 0.000 1.898 16 A HA -0.217 4.104 4.320 0.002 0.000 0.216 16 A C 2.005 179.596 177.584 0.011 0.000 1.181 16 A CA 1.293 53.339 52.037 0.015 0.000 0.620 16 A CB -0.412 18.609 19.000 0.035 0.000 0.819 16 A HN 0.243 nan 8.150 nan 0.000 0.442 17 Q N -1.223 118.567 119.800 -0.016 0.000 2.167 17 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 17 Q C 2.340 178.337 176.000 -0.006 0.000 0.970 17 Q CA 1.255 57.057 55.803 -0.002 0.000 0.855 17 Q CB -0.108 28.625 28.738 -0.009 0.000 0.911 17 Q HN 0.619 nan 8.270 nan 0.000 0.438 18 Q N 0.177 119.938 119.800 -0.064 0.000 2.046 18 Q HA -0.166 4.176 4.340 0.002 0.000 0.200 18 Q C 1.553 177.552 176.000 -0.000 0.000 0.975 18 Q CA 1.669 57.429 55.803 -0.071 0.000 0.836 18 Q CB -0.105 28.535 28.738 -0.163 0.000 0.896 18 Q HN 0.631 nan 8.270 nan 0.000 0.428 19 H N -0.267 118.814 119.070 0.018 0.000 2.387 19 H HA -0.064 4.497 4.556 0.008 0.000 0.299 19 H C 2.199 177.542 175.328 0.026 0.000 1.090 19 H CA 0.910 56.968 56.048 0.017 0.000 1.332 19 H CB 0.184 29.949 29.762 0.006 0.000 1.386 19 H HN 0.148 nan 8.280 nan 0.000 0.516 20 L N 0.263 121.575 121.223 0.149 0.000 2.017 20 L HA -0.192 4.149 4.340 0.002 0.000 0.208 20 L C 2.251 179.181 176.870 0.100 0.000 1.073 20 L CA 0.812 55.714 54.840 0.102 0.000 0.745 20 L CB -0.136 41.966 42.059 0.073 0.000 0.894 20 L HN 0.264 nan 8.230 nan 0.000 0.432 21 L N -0.291 120.983 121.223 0.086 0.000 2.042 21 L HA -0.261 4.080 4.340 0.002 0.000 0.210 21 L C 2.575 179.514 176.870 0.117 0.000 1.076 21 L CA 1.760 56.653 54.840 0.088 0.000 0.749 21 L CB -0.867 41.228 42.059 0.060 0.000 0.893 21 L HN 0.327 nan 8.230 nan 0.000 0.432 22 Q N -0.576 119.297 119.800 0.122 0.000 2.226 22 Q HA -0.153 4.189 4.340 0.002 0.000 0.204 22 Q C 2.345 178.454 176.000 0.181 0.000 0.975 22 Q CA 1.524 57.412 55.803 0.141 0.000 0.866 22 Q CB -0.366 28.455 28.738 0.138 0.000 0.915 22 Q HN 0.546 nan 8.270 nan 0.000 0.440 23 L N -0.158 121.162 121.223 0.161 0.000 2.072 23 L HA -0.144 4.197 4.340 0.002 0.000 0.205 23 L C 2.300 179.321 176.870 0.251 0.000 1.079 23 L CA 1.314 56.265 54.840 0.186 0.000 0.752 23 L CB -0.604 41.526 42.059 0.118 0.000 0.906 23 L HN 0.169 nan 8.230 nan 0.000 0.436 24 T N -0.542 114.127 114.554 0.192 0.000 2.746 24 T HA -0.162 4.190 4.350 0.002 0.000 0.267 24 T C 1.996 176.831 174.700 0.225 0.000 1.039 24 T CA 1.336 63.546 62.100 0.185 0.000 1.142 24 T CB -0.249 68.707 68.868 0.148 0.000 0.866 24 T HN 0.058 nan 8.240 nan 0.000 0.444 25 V N -0.053 120.004 119.914 0.238 0.000 2.295 25 V HA -0.171 3.951 4.120 0.002 0.000 0.246 25 V C 2.020 178.290 176.094 0.294 0.000 1.049 25 V CA 1.605 64.067 62.300 0.270 0.000 1.024 25 V CB -0.680 31.256 31.823 0.189 0.000 0.648 25 V HN 0.631 nan 8.190 nan 0.000 0.447 26 W N 1.333 122.704 121.300 0.120 0.000 2.355 26 W HA -0.065 4.589 4.660 -0.009 0.000 0.309 26 W C 2.377 178.952 176.519 0.093 0.000 1.206 26 W CA 1.976 59.380 57.345 0.098 0.000 1.284 26 W CB -0.836 28.662 29.460 0.063 0.000 1.145 26 W HN 0.240 nan 8.180 nan 0.000 0.502 27 G N -0.372 108.546 108.800 0.197 0.000 2.476 27 G HA2 -0.323 3.638 3.960 0.002 0.000 0.218 27 G HA3 -0.323 3.638 3.960 0.002 0.000 0.218 27 G C 1.410 176.234 174.900 -0.127 0.000 1.164 27 G CA 1.938 47.026 45.100 -0.021 0.000 0.768 27 G HN 0.305 nan 8.290 nan 0.000 0.560 28 T N 0.911 115.473 114.554 0.014 0.000 2.684 28 T HA -0.106 4.245 4.350 0.002 0.000 0.267 28 T C 2.301 176.936 174.700 -0.110 0.000 1.036 28 T CA 1.538 63.641 62.100 0.004 0.000 1.148 28 T CB -0.205 68.771 68.868 0.180 0.000 0.863 28 T HN 0.316 nan 8.240 nan 0.000 0.436 29 K N 0.688 121.068 120.400 -0.033 0.000 2.209 29 K HA -0.074 4.248 4.320 0.002 0.000 0.204 29 K C 2.664 179.084 176.600 -0.300 0.000 1.048 29 K CA 0.829 57.059 56.287 -0.097 0.000 0.940 29 K CB -0.072 32.452 32.500 0.039 0.000 0.729 29 K HN 0.323 nan 8.250 nan 0.000 0.451 30 Q N 0.474 119.999 119.800 -0.458 0.000 2.046 30 Q HA -0.121 4.220 4.340 0.002 0.000 0.200 30 Q C 2.203 178.003 176.000 -0.333 0.000 0.975 30 Q CA 1.101 56.606 55.803 -0.498 0.000 0.836 30 Q CB -0.170 28.134 28.738 -0.723 0.000 0.896 30 Q HN 0.189 nan 8.270 nan 0.000 0.428 31 L N 1.053 122.098 121.223 -0.297 0.000 2.012 31 L HA -0.247 4.094 4.340 0.002 0.000 0.210 31 L C 2.859 179.535 176.870 -0.325 0.000 1.073 31 L CA 2.595 57.285 54.840 -0.251 0.000 0.748 31 L CB -1.569 40.370 42.059 -0.200 0.000 0.891 31 L HN 0.311 nan 8.230 nan 0.000 0.431 32 Q N -0.937 118.587 119.800 -0.459 0.000 2.124 32 Q HA -0.071 4.270 4.340 0.002 0.000 0.202 32 Q C 2.325 178.038 176.000 -0.478 0.000 0.977 32 Q CA 1.808 57.199 55.803 -0.687 0.000 0.850 32 Q CB -1.259 26.782 28.738 -1.163 0.000 0.901 32 Q HN 0.580 nan 8.270 nan 0.000 0.429 33 A N 0.363 122.976 122.820 -0.344 0.000 2.119 33 A HA 0.227 4.548 4.320 0.002 0.000 0.217 33 A C 2.390 179.858 177.584 -0.194 0.000 1.153 33 A CA 1.626 53.520 52.037 -0.239 0.000 0.692 33 A CB -0.512 18.373 19.000 -0.191 0.000 0.799 33 A HN 0.785 nan 8.150 nan 0.000 0.458 34 R N -0.379 119.999 120.500 -0.203 0.000 2.310 34 R HA 0.448 4.789 4.340 0.002 0.000 0.202 34 R C 0.649 176.862 176.300 -0.145 0.000 0.933 34 R CA 0.565 56.575 56.100 -0.151 0.000 1.054 34 R CB -0.691 29.526 30.300 -0.139 0.000 0.985 34 R HN 0.448 nan 8.270 nan 0.000 0.489 41 G N -1.042 107.866 108.800 0.180 0.000 2.255 41 G HA2 0.203 4.165 3.960 0.002 0.000 0.196 41 G HA3 0.203 4.165 3.960 0.002 0.000 0.196 41 G C 0.748 175.618 174.900 -0.050 0.000 0.998 41 G CA 0.397 45.559 45.100 0.104 0.000 0.656 41 G HN 2.211 nan 8.290 nan 0.000 0.490 42 G N -0.739 108.121 108.800 0.101 0.000 2.438 42 G HA2 -0.163 3.798 3.960 0.002 0.000 0.272 42 G HA3 -0.163 3.798 3.960 0.002 0.000 0.272 42 G C 0.489 175.378 174.900 -0.018 0.000 0.991 42 G CA 0.735 45.867 45.100 0.052 0.000 1.348 42 G HN 0.963 nan 8.290 nan 0.000 0.483 43 W N 0.602 121.931 121.300 0.049 0.000 3.114 43 W HA 0.339 4.997 4.660 -0.004 0.000 0.279 43 W C 2.534 179.188 176.519 0.225 0.000 1.277 43 W CA 0.374 57.785 57.345 0.111 0.000 1.630 43 W CB -0.043 29.430 29.460 0.022 0.000 1.087 43 W HN 0.474 nan 8.180 nan 0.000 0.637 44 M N -0.206 119.580 119.600 0.311 0.000 2.254 44 M HA -0.137 4.344 4.480 0.002 0.000 0.265 44 M C 2.115 178.519 176.300 0.173 0.000 1.066 44 M CA 1.315 56.751 55.300 0.226 0.000 1.123 44 M CB -0.435 32.252 32.600 0.145 0.000 1.388 44 M HN -0.070 nan 8.290 nan 0.000 0.425 45 E N 0.006 120.294 120.200 0.146 0.000 2.028 45 E HA -0.217 4.134 4.350 0.002 0.000 0.191 45 E C 1.734 178.408 176.600 0.124 0.000 0.988 45 E CA 1.402 57.858 56.400 0.095 0.000 0.799 45 E CB -0.336 29.400 29.700 0.061 0.000 0.755 45 E HN 0.605 nan 8.360 nan 0.000 0.447 46 W N 2.674 123.949 121.300 -0.043 0.000 2.305 46 W HA -0.239 4.417 4.660 -0.007 0.000 0.308 46 W C 1.826 178.368 176.519 0.039 0.000 1.226 46 W CA 2.160 59.477 57.345 -0.046 0.000 1.253 46 W CB -0.444 28.920 29.460 -0.160 0.000 1.146 46 W HN 0.101 nan 8.180 nan 0.000 0.507 47 D N -0.180 120.327 120.400 0.179 0.000 2.133 47 D HA -0.260 4.382 4.640 0.002 0.000 0.195 47 D C 2.222 178.454 176.300 -0.114 0.000 0.997 47 D CA 1.840 55.838 54.000 -0.003 0.000 0.840 47 D CB -0.347 40.552 40.800 0.165 0.000 0.947 47 D HN 0.274 nan 8.370 nan 0.000 0.452 48 R N 0.589 121.059 120.500 -0.049 0.000 2.075 48 R HA -0.148 4.193 4.340 0.002 0.000 0.232 48 R C 2.105 178.329 176.300 -0.127 0.000 1.126 48 R CA 1.479 57.537 56.100 -0.070 0.000 0.963 48 R CB -0.050 30.228 30.300 -0.036 0.000 0.858 48 R HN 0.008 nan 8.270 nan 0.000 0.435 49 E N 0.314 120.431 120.200 -0.138 0.000 2.051 49 E HA -0.160 4.191 4.350 0.002 0.000 0.192 49 E C 1.876 178.395 176.600 -0.136 0.000 0.991 49 E CA 1.460 57.787 56.400 -0.123 0.000 0.799 49 E CB 0.006 29.680 29.700 -0.043 0.000 0.748 49 E HN 0.241 nan 8.360 nan 0.000 0.449 50 I N 1.635 122.021 120.570 -0.308 0.000 2.069 50 I HA -0.335 3.837 4.170 0.002 0.000 0.237 50 I C 1.885 177.915 176.117 -0.145 0.000 1.053 50 I CA 1.433 62.550 61.300 -0.304 0.000 1.311 50 I CB -1.657 36.010 38.000 -0.556 0.000 1.030 50 I HN 0.235 nan 8.210 nan 0.000 0.398 51 N N 1.473 120.084 118.700 -0.149 0.000 2.061 51 N HA -0.203 4.538 4.740 0.002 0.000 0.193 51 N C 1.544 176.998 175.510 -0.094 0.000 1.030 51 N CA 1.432 54.427 53.050 -0.092 0.000 0.856 51 N CB -0.733 37.708 38.487 -0.077 0.000 1.023 51 N HN 0.431 nan 8.380 nan 0.000 0.424 52 N N 0.671 119.278 118.700 -0.154 0.000 2.007 52 N HA -0.154 4.587 4.740 0.002 0.000 0.197 52 N C 1.821 177.208 175.510 -0.205 0.000 1.050 52 N CA 1.182 54.092 53.050 -0.233 0.000 0.856 52 N CB -0.889 37.352 38.487 -0.409 0.000 1.050 52 N HN 0.332 nan 8.380 nan 0.000 0.423 53 Y N 1.431 121.691 120.300 -0.066 0.000 2.333 53 Y HA -0.080 4.483 4.550 0.022 0.000 0.290 53 Y C 2.589 178.460 175.900 -0.048 0.000 1.144 53 Y CA 0.887 58.955 58.100 -0.054 0.000 1.228 53 Y CB -0.880 37.544 38.460 -0.060 0.000 0.985 53 Y HN 0.096 nan 8.280 nan 0.000 0.542 54 T N -1.484 113.112 114.554 0.070 0.000 2.857 54 T HA -0.187 4.164 4.350 0.002 0.000 0.266 54 T C 2.265 176.977 174.700 0.021 0.000 1.048 54 T CA 1.448 63.570 62.100 0.035 0.000 1.139 54 T CB -0.395 68.477 68.868 0.008 0.000 0.874 54 T HN 0.364 nan 8.240 nan 0.000 0.455 55 S N 0.729 116.427 115.700 -0.003 0.000 2.348 55 S HA -0.089 4.383 4.470 0.002 0.000 0.221 55 S C 1.992 176.594 174.600 0.002 0.000 1.033 55 S CA 0.857 59.050 58.200 -0.010 0.000 1.010 55 S CB -0.482 62.697 63.200 -0.035 0.000 0.891 55 S HN 0.184 nan 8.310 nan 0.000 0.442 56 L N 1.980 123.209 121.223 0.010 0.000 1.990 56 L HA -0.088 4.253 4.340 0.002 0.000 0.213 56 L C 2.333 179.227 176.870 0.039 0.000 1.072 56 L CA 1.752 56.611 54.840 0.033 0.000 0.755 56 L CB -1.018 41.093 42.059 0.086 0.000 0.889 56 L HN 0.434 nan 8.230 nan 0.000 0.432 57 I N -1.439 119.161 120.570 0.050 0.000 2.163 57 I HA -0.370 3.801 4.170 0.002 0.000 0.243 57 I C 2.955 179.075 176.117 0.005 0.000 1.085 57 I CA 1.656 62.971 61.300 0.025 0.000 1.347 57 I CB -1.106 36.906 38.000 0.020 0.000 1.044 57 I HN 0.544 nan 8.210 nan 0.000 0.408 58 H N 0.415 119.490 119.070 0.007 0.000 2.319 58 H HA -0.148 4.409 4.556 0.002 0.000 0.299 58 H C 2.520 177.849 175.328 0.001 0.000 1.092 58 H CA 2.192 58.241 56.048 0.002 0.000 1.302 58 H CB -1.029 28.738 29.762 0.010 0.000 1.373 58 H HN 0.310 nan 8.280 nan 0.000 0.497 59 S N 0.129 115.831 115.700 0.004 0.000 2.370 59 S HA -0.090 4.381 4.470 0.002 0.000 0.226 59 S C 2.375 176.976 174.600 0.001 0.000 1.033 59 S CA 1.381 59.583 58.200 0.002 0.000 1.011 59 S CB -0.291 62.910 63.200 0.002 0.000 0.852 59 S HN 0.573 nan 8.310 nan 0.000 0.457 60 L N 0.765 121.990 121.223 0.003 0.000 2.056 60 L HA -0.022 4.319 4.340 0.002 0.000 0.207 60 L C 2.199 179.065 176.870 -0.007 0.000 1.078 60 L CA 1.011 55.851 54.840 0.000 0.000 0.749 60 L CB -0.534 41.528 42.059 0.004 0.000 0.901 60 L HN 0.285 nan 8.230 nan 0.000 0.433 61 I N -0.239 120.323 120.570 -0.013 0.000 2.252 61 I HA -0.255 3.916 4.170 0.002 0.000 0.245 61 I C 2.404 178.512 176.117 -0.014 0.000 1.102 61 I CA 1.308 62.594 61.300 -0.023 0.000 1.385 61 I CB -0.217 37.758 38.000 -0.042 0.000 1.064 61 I HN 0.291 nan 8.210 nan 0.000 0.414 62 E N 0.469 120.664 120.200 -0.008 0.000 2.072 62 E HA -0.272 4.079 4.350 0.002 0.000 0.191 62 E C 2.005 178.604 176.600 -0.002 0.000 0.985 62 E CA 1.174 57.573 56.400 -0.002 0.000 0.801 62 E CB 0.016 29.717 29.700 0.001 0.000 0.750 62 E HN 0.252 nan 8.360 nan 0.000 0.452 63 E N 0.305 120.504 120.200 -0.002 0.000 2.204 63 E HA -0.083 4.269 4.350 0.002 0.000 0.194 63 E C 1.773 178.371 176.600 -0.003 0.000 0.989 63 E CA 1.054 57.453 56.400 -0.002 0.000 0.824 63 E CB -0.032 29.667 29.700 -0.001 0.000 0.756 63 E HN -0.002 nan 8.360 nan 0.000 0.477 64 S N 0.269 115.966 115.700 -0.005 0.000 2.406 64 S HA -0.110 4.361 4.470 0.002 0.000 0.228 64 S C 1.781 176.378 174.600 -0.005 0.000 1.020 64 S CA 0.959 59.155 58.200 -0.006 0.000 0.965 64 S CB -0.161 63.034 63.200 -0.009 0.000 0.798 64 S HN 0.374 nan 8.310 nan 0.000 0.488 65 Q N 1.160 120.957 119.800 -0.005 0.000 2.079 65 Q HA -0.099 4.242 4.340 0.002 0.000 0.200 65 Q C 2.604 178.603 176.000 -0.001 0.000 0.974 65 Q CA 1.567 57.368 55.803 -0.003 0.000 0.840 65 Q CB -0.740 27.998 28.738 -0.001 0.000 0.898 65 Q HN 0.799 nan 8.270 nan 0.000 0.430 66 N N 0.979 119.679 118.700 -0.001 0.000 2.084 66 N HA -0.211 4.530 4.740 0.002 0.000 0.190 66 N C 1.867 177.377 175.510 -0.000 0.000 1.030 66 N CA 1.444 54.494 53.050 -0.000 0.000 0.849 66 N CB -0.625 37.862 38.487 -0.000 0.000 1.012 66 N HN 0.150 nan 8.380 nan 0.000 0.423 67 Q N -0.630 119.170 119.800 -0.001 0.000 2.119 67 Q HA -0.153 4.188 4.340 0.002 0.000 0.201 67 Q C 2.291 178.290 176.000 -0.001 0.000 0.972 67 Q CA 1.597 57.400 55.803 -0.001 0.000 0.847 67 Q CB -0.340 28.398 28.738 -0.002 0.000 0.903 67 Q HN 0.766 nan 8.270 nan 0.000 0.433 68 Q N 1.181 120.980 119.800 -0.002 0.000 2.096 68 Q HA -0.182 4.160 4.340 0.002 0.000 0.204 68 Q C 1.619 177.619 176.000 -0.000 0.000 0.982 68 Q CA 1.890 57.692 55.803 -0.001 0.000 0.850 68 Q CB -0.040 28.697 28.738 -0.002 0.000 0.901 68 Q HN 0.417 nan 8.270 nan 0.000 0.422 69 E N -0.306 119.894 120.200 -0.000 0.000 2.051 69 E HA -0.178 4.174 4.350 0.002 0.000 0.192 69 E C 1.982 178.582 176.600 0.000 0.000 0.991 69 E CA 1.317 57.718 56.400 0.000 0.000 0.799 69 E CB -0.031 29.669 29.700 0.001 0.000 0.748 69 E HN 0.305 nan 8.360 nan 0.000 0.449 70 K N 0.525 120.925 120.400 0.000 0.000 2.097 70 K HA -0.118 4.204 4.320 0.002 0.000 0.206 70 K C 1.889 178.489 176.600 -0.000 0.000 1.049 70 K CA 1.154 57.441 56.287 -0.000 0.000 0.933 70 K CB -0.068 32.432 32.500 -0.000 0.000 0.717 70 K HN 0.041 nan 8.250 nan 0.000 0.442 71 N N 1.310 120.010 118.700 -0.000 0.000 2.142 71 N HA -0.132 4.609 4.740 0.002 0.000 0.186 71 N C 1.406 176.916 175.510 -0.000 0.000 1.023 71 N CA 1.177 54.227 53.050 -0.000 0.000 0.852 71 N CB -0.111 38.375 38.487 -0.001 0.000 0.998 71 N HN 0.313 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