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 1f80_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADTLERVTKI IVDRLGVDEA DVKLEASFKE DLGADXLDVV ELVMELEDEF DATA SEQUENCE DMEISDEDAE KIATVGDAVN YIQN 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.615 177.584 0.052 0.000 0.000 1 A CA 0.000 52.059 52.037 0.036 0.000 0.000 1 A CB 0.000 19.017 19.000 0.028 0.000 0.000 2 D N 1.256 121.692 120.400 0.060 0.000 2.149 2 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 2 D C 1.922 178.294 176.300 0.120 0.000 0.990 2 D CA 3.257 57.303 54.000 0.076 0.000 0.839 2 D CB -0.131 40.712 40.800 0.071 0.000 0.948 2 D HN 0.565 nan 8.370 nan 0.000 0.460 3 T N -1.439 113.203 114.554 0.146 0.000 2.759 3 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 3 T C 2.001 176.810 174.700 0.183 0.000 1.042 3 T CA 1.236 63.472 62.100 0.226 0.000 1.140 3 T CB -0.667 68.272 68.868 0.120 0.000 0.864 3 T HN 0.202 nan 8.240 nan 0.000 0.455 4 L N 1.177 122.464 121.223 0.107 0.000 2.141 4 L HA 0.099 4.439 4.340 -0.000 0.000 0.209 4 L C 2.386 179.315 176.870 0.098 0.000 1.094 4 L CA 1.753 56.647 54.840 0.089 0.000 0.763 4 L CB -0.851 41.241 42.059 0.054 0.000 0.908 4 L HN 0.132 nan 8.230 nan 0.000 0.437 5 E N -0.200 120.054 120.200 0.090 0.000 2.051 5 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 5 E C 2.374 179.026 176.600 0.088 0.000 0.991 5 E CA 1.416 57.860 56.400 0.073 0.000 0.799 5 E CB -0.164 29.570 29.700 0.056 0.000 0.748 5 E HN 0.411 nan 8.360 nan 0.000 0.449 6 R N -0.168 120.405 120.500 0.123 0.000 2.066 6 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 6 R C 2.377 178.784 176.300 0.178 0.000 1.131 6 R CA 1.176 57.346 56.100 0.117 0.000 0.955 6 R CB -0.545 29.806 30.300 0.084 0.000 0.851 6 R HN 0.085 nan 8.270 nan 0.000 0.432 7 V N 0.809 120.880 119.914 0.263 0.000 2.332 7 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 7 V C 2.187 178.379 176.094 0.163 0.000 1.055 7 V CA 2.238 64.681 62.300 0.238 0.000 1.038 7 V CB -0.588 31.348 31.823 0.189 0.000 0.651 7 V HN 0.430 nan 8.190 nan 0.000 0.450 8 T N -0.677 113.953 114.554 0.126 0.000 2.746 8 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 8 T C 1.954 176.703 174.700 0.082 0.000 1.039 8 T CA 1.780 63.938 62.100 0.096 0.000 1.142 8 T CB -0.209 68.700 68.868 0.068 0.000 0.866 8 T HN 0.464 nan 8.240 nan 0.000 0.444 9 K N 0.657 121.100 120.400 0.072 0.000 2.063 9 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 9 K C 2.164 178.795 176.600 0.052 0.000 1.048 9 K CA 1.123 57.440 56.287 0.050 0.000 0.928 9 K CB -0.190 32.331 32.500 0.036 0.000 0.713 9 K HN 0.197 nan 8.250 nan 0.000 0.442 10 I N 1.692 122.303 120.570 0.069 0.000 2.099 10 I HA -0.310 3.860 4.170 -0.000 0.000 0.239 10 I C 2.440 178.594 176.117 0.061 0.000 1.066 10 I CA 1.490 62.827 61.300 0.061 0.000 1.324 10 I CB -1.003 37.049 38.000 0.088 0.000 1.037 10 I HN 0.250 nan 8.210 nan 0.000 0.401 11 I N 0.443 121.069 120.570 0.093 0.000 2.151 11 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 11 I C 2.667 178.830 176.117 0.078 0.000 1.080 11 I CA 1.274 62.640 61.300 0.110 0.000 1.339 11 I CB -0.527 37.580 38.000 0.177 0.000 1.039 11 I HN 0.026 nan 8.210 nan 0.000 0.409 12 V N 1.001 120.954 119.914 0.064 0.000 2.261 12 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 12 V C 2.021 178.135 176.094 0.034 0.000 1.047 12 V CA 2.175 64.502 62.300 0.045 0.000 1.015 12 V CB -0.731 31.115 31.823 0.038 0.000 0.642 12 V HN 0.397 nan 8.190 nan 0.000 0.446 13 D N -0.755 119.663 120.400 0.030 0.000 2.218 13 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 13 D C 2.300 178.610 176.300 0.017 0.000 0.976 13 D CA 0.828 54.840 54.000 0.020 0.000 0.853 13 D CB -0.126 40.683 40.800 0.015 0.000 0.939 13 D HN 0.303 nan 8.370 nan 0.000 0.481 14 R N 0.136 120.649 120.500 0.021 0.000 1.981 14 R HA 0.219 4.558 4.340 -0.000 0.000 0.207 14 R C 2.442 178.753 176.300 0.018 0.000 1.375 14 R CA 0.150 56.258 56.100 0.013 0.000 1.068 14 R CB -1.228 29.075 30.300 0.005 0.000 0.890 14 R HN 0.181 nan 8.270 nan 0.000 0.481 15 L N 1.320 122.561 121.223 0.030 0.000 2.549 15 L HA 0.063 4.403 4.340 -0.000 0.000 0.230 15 L C 0.823 177.713 176.870 0.033 0.000 1.162 15 L CA 0.664 55.526 54.840 0.037 0.000 0.834 15 L CB -1.106 40.991 42.059 0.063 0.000 0.947 15 L HN 0.477 nan 8.230 nan 0.000 0.452 16 G N 1.683 110.501 108.800 0.030 0.000 2.247 16 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.265 16 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.265 16 G C 0.086 175.001 174.900 0.026 0.000 0.861 16 G CA 0.528 45.642 45.100 0.025 0.000 1.289 16 G HN 0.404 nan 8.290 nan 0.000 0.403 17 V N -0.661 119.271 119.914 0.030 0.000 2.315 17 V HA 0.627 4.746 4.120 -0.000 0.000 0.265 17 V C 0.715 176.822 176.094 0.021 0.000 1.019 17 V CA 0.196 62.513 62.300 0.027 0.000 0.824 17 V CB 0.795 32.639 31.823 0.034 0.000 1.072 17 V HN 0.683 nan 8.190 nan 0.000 0.448 18 D N 1.391 121.801 120.400 0.016 0.000 4.400 18 D HA -0.293 4.347 4.640 -0.000 0.000 0.247 18 D C 0.633 176.942 176.300 0.014 0.000 1.182 18 D CA 2.657 56.665 54.000 0.013 0.000 2.203 18 D CB -0.317 40.488 40.800 0.009 0.000 1.203 18 D HN 1.097 nan 8.370 nan 0.000 0.438 19 E N -3.225 116.985 120.200 0.016 0.000 6.081 19 E HA 0.144 4.494 4.350 -0.000 0.000 0.553 19 E C 0.015 176.622 176.600 0.012 0.000 1.434 19 E CA 1.275 57.685 56.400 0.017 0.000 3.045 19 E CB -1.155 28.554 29.700 0.015 0.000 0.784 19 E HN 1.242 nan 8.360 nan 0.000 0.262 20 A N 0.560 123.387 122.820 0.011 0.000 2.767 20 A HA -0.282 4.038 4.320 -0.000 0.000 0.282 20 A C 0.739 178.323 177.584 0.001 0.000 1.416 20 A CA 2.788 54.829 52.037 0.006 0.000 0.932 20 A CB -1.468 17.535 19.000 0.005 0.000 0.979 20 A HN 0.492 nan 8.150 nan 0.000 0.616 21 D N -1.670 118.731 120.400 0.002 0.000 2.479 21 D HA 0.358 4.998 4.640 -0.000 0.000 0.218 21 D C -0.050 176.242 176.300 -0.013 0.000 1.177 21 D CA 0.505 54.502 54.000 -0.005 0.000 0.830 21 D CB 0.518 41.318 40.800 0.000 0.000 1.014 21 D HN 0.223 nan 8.370 nan 0.000 0.503 22 V N 1.098 121.007 119.914 -0.008 0.000 2.184 22 V HA 0.467 4.587 4.120 -0.000 0.000 0.262 22 V C 0.601 176.675 176.094 -0.033 0.000 1.209 22 V CA -0.485 61.805 62.300 -0.016 0.000 1.070 22 V CB -0.075 31.758 31.823 0.016 0.000 1.244 22 V HN 0.179 nan 8.190 nan 0.000 0.477 23 K N 2.742 123.108 120.400 -0.057 0.000 2.110 23 K HA 0.582 4.902 4.320 -0.000 0.000 0.263 23 K C 0.811 177.360 176.600 -0.084 0.000 0.975 23 K CA -0.662 55.591 56.287 -0.056 0.000 0.895 23 K CB 0.786 33.256 32.500 -0.050 0.000 1.060 23 K HN 0.249 nan 8.250 nan 0.000 0.448 24 L N 1.337 122.523 121.223 -0.061 0.000 2.197 24 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 24 L C 2.230 179.045 176.870 -0.092 0.000 1.095 24 L CA 2.197 56.997 54.840 -0.067 0.000 0.764 24 L CB -0.759 41.278 42.059 -0.037 0.000 0.897 24 L HN 0.989 nan 8.230 nan 0.000 0.436 25 E N -0.531 119.616 120.200 -0.087 0.000 2.472 25 E HA 0.091 4.441 4.350 -0.000 0.000 0.196 25 E C 0.846 177.372 176.600 -0.124 0.000 1.033 25 E CA 0.164 56.510 56.400 -0.089 0.000 0.886 25 E CB -0.025 29.640 29.700 -0.058 0.000 0.944 25 E HN 0.241 nan 8.360 nan 0.000 0.492 26 A N 1.971 124.696 122.820 -0.157 0.000 2.476 26 A HA 0.139 4.459 4.320 -0.000 0.000 0.275 26 A C 0.352 177.746 177.584 -0.317 0.000 1.133 26 A CA 0.065 51.989 52.037 -0.189 0.000 0.797 26 A CB -0.024 18.873 19.000 -0.171 0.000 1.081 26 A HN 0.159 nan 8.150 nan 0.000 0.510 27 S N 2.334 117.901 115.700 -0.222 0.000 2.528 27 S HA 0.367 4.837 4.470 -0.000 0.000 0.277 27 S C 0.885 175.371 174.600 -0.190 0.000 1.297 27 S CA -0.511 57.558 58.200 -0.218 0.000 1.052 27 S CB -0.290 62.863 63.200 -0.078 0.000 0.917 27 S HN 0.442 nan 8.310 nan 0.000 0.492 28 F N 3.912 123.857 119.950 -0.007 0.000 2.069 28 F HA -0.035 4.492 4.527 0.000 0.000 0.298 28 F C 2.326 178.122 175.800 -0.007 0.000 1.113 28 F CA 1.493 59.489 58.000 -0.007 0.000 1.214 28 F CB -0.394 38.598 39.000 -0.012 0.000 0.978 28 F HN 0.570 nan 8.300 nan 0.000 0.474 29 K N 0.032 120.545 120.400 0.189 0.000 1.991 29 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 29 K C 2.040 178.673 176.600 0.055 0.000 1.045 29 K CA 1.554 57.901 56.287 0.101 0.000 0.937 29 K CB -0.260 32.288 32.500 0.079 0.000 0.720 29 K HN 0.250 nan 8.250 nan 0.000 0.438 30 E N 0.605 120.825 120.200 0.034 0.000 2.047 30 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 30 E C 1.240 177.841 176.600 0.003 0.000 0.987 30 E CA 1.106 57.514 56.400 0.013 0.000 0.799 30 E CB 0.104 29.805 29.700 0.001 0.000 0.752 30 E HN 0.275 nan 8.360 nan 0.000 0.449 31 D N -0.295 120.098 120.400 -0.011 0.000 2.367 31 D HA 0.061 4.701 4.640 -0.000 0.000 0.207 31 D C 1.386 177.682 176.300 -0.007 0.000 1.034 31 D CA 0.455 54.444 54.000 -0.020 0.000 0.861 31 D CB 0.647 41.419 40.800 -0.048 0.000 0.943 31 D HN 0.157 nan 8.370 nan 0.000 0.515 32 L N -0.691 120.542 121.223 0.016 0.000 2.858 32 L HA 0.320 4.660 4.340 -0.000 0.000 0.251 32 L C 0.971 177.872 176.870 0.051 0.000 1.149 32 L CA -0.034 54.829 54.840 0.039 0.000 0.955 32 L CB 0.624 42.727 42.059 0.073 0.000 1.289 32 L HN -0.054 nan 8.230 nan 0.000 0.542 33 G N 1.508 110.334 108.800 0.044 0.000 2.256 33 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.272 33 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.272 33 G C 0.129 175.055 174.900 0.044 0.000 1.076 33 G CA 0.184 45.306 45.100 0.037 0.000 0.882 33 G HN 0.476 nan 8.290 nan 0.000 0.497 34 A N 0.351 123.207 122.820 0.060 0.000 2.276 34 A HA 0.699 5.019 4.320 -0.000 0.000 0.316 34 A C 0.407 178.012 177.584 0.035 0.000 1.229 34 A CA 0.150 52.219 52.037 0.052 0.000 0.851 34 A CB 0.795 19.843 19.000 0.081 0.000 1.165 34 A HN 0.710 nan 8.150 nan 0.000 0.513 38 D N -0.024 120.361 120.400 -0.025 0.000 2.117 38 D HA -0.105 4.534 4.640 -0.000 0.000 0.198 38 D C 2.068 178.329 176.300 -0.064 0.000 0.982 38 D CA 1.860 55.842 54.000 -0.031 0.000 0.828 38 D CB 0.026 40.819 40.800 -0.011 0.000 0.967 38 D HN 0.274 nan 8.370 nan 0.000 0.464 39 V N 0.730 120.600 119.914 -0.073 0.000 2.626 39 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 39 V C 2.236 178.247 176.094 -0.137 0.000 1.067 39 V CA 1.286 63.504 62.300 -0.136 0.000 1.081 39 V CB -0.013 31.741 31.823 -0.116 0.000 0.686 39 V HN 0.066 nan 8.190 nan 0.000 0.468 40 V N -0.049 119.811 119.914 -0.089 0.000 2.453 40 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 40 V C 2.394 178.443 176.094 -0.075 0.000 1.048 40 V CA 2.485 64.738 62.300 -0.079 0.000 1.049 40 V CB -0.404 31.388 31.823 -0.052 0.000 0.672 40 V HN 0.713 nan 8.190 nan 0.000 0.457 41 E N -0.423 119.738 120.200 -0.064 0.000 2.150 41 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 41 E C 2.035 178.595 176.600 -0.066 0.000 0.985 41 E CA 1.289 57.658 56.400 -0.052 0.000 0.814 41 E CB -0.083 29.594 29.700 -0.038 0.000 0.752 41 E HN 0.519 nan 8.360 nan 0.000 0.466 42 L N 0.510 121.671 121.223 -0.103 0.000 1.994 42 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 42 L C 2.286 179.071 176.870 -0.140 0.000 1.071 42 L CA 1.354 56.110 54.840 -0.140 0.000 0.745 42 L CB -0.465 41.443 42.059 -0.252 0.000 0.892 42 L HN -0.064 nan 8.230 nan 0.000 0.431 43 V N -0.318 119.496 119.914 -0.167 0.000 2.392 43 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 43 V C 2.538 178.585 176.094 -0.079 0.000 1.059 43 V CA 2.204 64.415 62.300 -0.149 0.000 1.051 43 V CB -0.533 31.195 31.823 -0.158 0.000 0.658 43 V HN 0.452 nan 8.190 nan 0.000 0.455 44 M N -0.843 118.721 119.600 -0.060 0.000 2.132 44 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 44 M C 2.246 178.541 176.300 -0.009 0.000 1.065 44 M CA 1.744 57.026 55.300 -0.030 0.000 1.122 44 M CB -0.539 32.043 32.600 -0.029 0.000 1.365 44 M HN 0.254 nan 8.290 nan 0.000 0.411 45 E N 1.211 121.403 120.200 -0.014 0.000 2.085 45 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 45 E C 1.884 178.514 176.600 0.051 0.000 0.994 45 E CA 1.273 57.677 56.400 0.006 0.000 0.801 45 E CB -0.316 29.383 29.700 -0.002 0.000 0.743 45 E HN 0.456 nan 8.360 nan 0.000 0.453 46 L N 0.237 121.501 121.223 0.067 0.000 2.093 46 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 46 L C 2.297 179.294 176.870 0.211 0.000 1.085 46 L CA 1.254 56.205 54.840 0.185 0.000 0.755 46 L CB -0.457 41.644 42.059 0.069 0.000 0.904 46 L HN 0.174 nan 8.230 nan 0.000 0.435 47 E N 0.127 120.384 120.200 0.095 0.000 2.153 47 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 47 E C 1.536 178.190 176.600 0.089 0.000 0.988 47 E CA 1.151 57.605 56.400 0.089 0.000 0.811 47 E CB 0.044 29.766 29.700 0.037 0.000 0.746 47 E HN 0.526 nan 8.360 nan 0.000 0.466 48 D N 0.612 121.046 120.400 0.058 0.000 2.107 48 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 48 D C 1.838 178.135 176.300 -0.005 0.000 0.978 48 D CA 0.791 54.804 54.000 0.022 0.000 0.852 48 D CB -0.434 40.365 40.800 -0.001 0.000 1.008 48 D HN 0.012 nan 8.370 nan 0.000 0.458 49 E N -0.403 119.771 120.200 -0.043 0.000 2.284 49 E HA -0.181 4.168 4.350 -0.000 0.000 0.200 49 E C 0.795 177.126 176.600 -0.448 0.000 1.008 49 E CA 1.117 57.372 56.400 -0.243 0.000 0.829 49 E CB -0.177 29.353 29.700 -0.283 0.000 0.744 49 E HN 0.265 nan 8.360 nan 0.000 0.491 50 F N -1.083 118.879 119.950 0.020 0.000 2.798 50 F HA 0.237 4.764 4.527 -0.000 0.000 0.328 50 F C 0.053 175.870 175.800 0.029 0.000 1.098 50 F CA -0.045 57.972 58.000 0.029 0.000 1.172 50 F CB 0.460 39.487 39.000 0.045 0.000 1.072 50 F HN -0.181 nan 8.300 nan 0.000 0.555 51 D N 2.217 122.705 120.400 0.147 0.000 2.697 51 D HA -0.206 4.434 4.640 -0.000 0.000 0.238 51 D C -0.204 176.165 176.300 0.116 0.000 1.152 51 D CA 0.928 54.988 54.000 0.100 0.000 0.666 51 D CB -0.430 40.409 40.800 0.065 0.000 1.037 51 D HN 0.397 nan 8.370 nan 0.000 0.423 52 M N -1.277 118.405 119.600 0.136 0.000 2.667 52 M HA 0.648 5.128 4.480 -0.000 0.000 0.286 52 M C -0.960 175.401 176.300 0.102 0.000 1.270 52 M CA -0.998 54.377 55.300 0.125 0.000 0.826 52 M CB 2.133 34.834 32.600 0.167 0.000 1.743 52 M HN -0.012 nan 8.290 nan 0.000 0.460 53 E N 1.261 121.520 120.200 0.097 0.000 2.210 53 E HA 0.735 5.085 4.350 -0.000 0.000 0.266 53 E C -1.468 175.179 176.600 0.078 0.000 0.883 53 E CA -0.778 55.662 56.400 0.067 0.000 0.761 53 E CB 2.350 32.080 29.700 0.050 0.000 1.156 53 E HN 0.690 nan 8.360 nan 0.000 0.412 54 I N 2.820 123.400 120.570 0.016 0.000 2.382 54 I HA 0.184 4.354 4.170 -0.000 0.000 0.285 54 I C 0.240 176.335 176.117 -0.038 0.000 1.007 54 I CA -0.870 60.404 61.300 -0.043 0.000 1.142 54 I CB 1.561 39.449 38.000 -0.187 0.000 1.289 54 I HN 0.668 nan 8.210 nan 0.000 0.453 55 S N 3.099 118.796 115.700 -0.004 0.000 2.596 55 S HA 0.095 4.565 4.470 -0.000 0.000 0.260 55 S C 0.726 175.309 174.600 -0.029 0.000 1.336 55 S CA -0.424 57.773 58.200 -0.004 0.000 0.993 55 S CB 1.087 64.299 63.200 0.019 0.000 0.923 55 S HN 0.552 nan 8.310 nan 0.000 0.567 56 D N 0.461 120.848 120.400 -0.021 0.000 2.178 56 D HA -0.088 4.551 4.640 -0.000 0.000 0.202 56 D C 1.788 178.075 176.300 -0.021 0.000 0.974 56 D CA 1.417 55.401 54.000 -0.027 0.000 0.841 56 D CB -0.347 40.442 40.800 -0.018 0.000 0.953 56 D HN 0.875 nan 8.370 nan 0.000 0.478 57 E N 0.740 120.937 120.200 -0.006 0.000 2.051 57 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 57 E C 1.250 177.854 176.600 0.007 0.000 0.991 57 E CA 1.257 57.660 56.400 0.006 0.000 0.799 57 E CB 0.217 29.927 29.700 0.017 0.000 0.748 57 E HN 0.054 nan 8.360 nan 0.000 0.449 58 D N 0.087 120.491 120.400 0.007 0.000 2.149 58 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 58 D C 1.829 178.066 176.300 -0.106 0.000 0.972 58 D CA 1.175 55.176 54.000 0.001 0.000 0.835 58 D CB -0.264 40.564 40.800 0.048 0.000 0.966 58 D HN 0.314 nan 8.370 nan 0.000 0.476 59 A N 1.006 123.753 122.820 -0.122 0.000 1.972 59 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 59 A C 2.087 179.621 177.584 -0.083 0.000 1.169 59 A CA 1.622 53.573 52.037 -0.144 0.000 0.635 59 A CB -0.489 18.439 19.000 -0.120 0.000 0.810 59 A HN 0.263 nan 8.150 nan 0.000 0.446 60 E N -0.168 120.007 120.200 -0.042 0.000 2.107 60 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 60 E C 1.950 178.552 176.600 0.005 0.000 0.982 60 E CA 0.996 57.389 56.400 -0.013 0.000 0.809 60 E CB -0.139 29.558 29.700 -0.004 0.000 0.756 60 E HN 0.554 nan 8.360 nan 0.000 0.459 61 K N 1.094 121.499 120.400 0.007 0.000 2.442 61 K HA -0.081 4.239 4.320 -0.000 0.000 0.198 61 K C 0.447 177.074 176.600 0.045 0.000 1.044 61 K CA 0.588 56.896 56.287 0.035 0.000 0.948 61 K CB -0.111 32.427 32.500 0.064 0.000 0.762 61 K HN 0.285 nan 8.250 nan 0.000 0.472 62 I N -1.645 118.938 120.570 0.023 0.000 2.503 62 I HA 0.267 4.437 4.170 -0.000 0.000 0.277 62 I C 0.590 176.799 176.117 0.153 0.000 1.078 62 I CA -0.591 60.749 61.300 0.067 0.000 1.184 62 I CB 1.398 39.403 38.000 0.008 0.000 1.353 62 I HN -0.211 nan 8.210 nan 0.000 0.490 63 A N 4.292 127.194 122.820 0.138 0.000 1.898 63 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 63 A C 1.415 179.085 177.584 0.145 0.000 1.183 63 A CA 1.674 53.812 52.037 0.168 0.000 0.622 63 A CB -0.350 18.692 19.000 0.069 0.000 0.824 63 A HN 0.712 nan 8.150 nan 0.000 0.444 64 T N -4.296 110.244 114.554 -0.023 0.000 2.936 64 T HA 0.461 4.810 4.350 -0.000 0.000 0.282 64 T C 1.004 175.477 174.700 -0.378 0.000 1.003 64 T CA -0.052 61.845 62.100 -0.339 0.000 1.005 64 T CB 1.386 70.135 68.868 -0.198 0.000 1.097 64 T HN 0.023 nan 8.240 nan 0.000 0.532 65 V N 1.510 121.051 119.914 -0.622 0.000 2.407 65 V HA -0.025 4.094 4.120 -0.000 0.000 0.248 65 V C 2.821 178.896 176.094 -0.032 0.000 1.055 65 V CA 2.371 64.517 62.300 -0.256 0.000 1.049 65 V CB -1.448 30.235 31.823 -0.233 0.000 0.662 65 V HN 1.113 nan 8.190 nan 0.000 0.455 66 G N -0.706 108.053 108.800 -0.068 0.000 2.408 66 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.217 66 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.217 66 G C 1.252 176.165 174.900 0.022 0.000 1.150 66 G CA 0.768 45.858 45.100 -0.017 0.000 0.776 66 G HN 0.473 nan 8.290 nan 0.000 0.542 67 D N 1.001 121.422 120.400 0.035 0.000 2.144 67 D HA -0.026 4.614 4.640 -0.000 0.000 0.199 67 D C 2.797 179.174 176.300 0.127 0.000 0.984 67 D CA 1.114 55.164 54.000 0.083 0.000 0.834 67 D CB -0.263 40.594 40.800 0.095 0.000 0.955 67 D HN 0.293 nan 8.370 nan 0.000 0.465 68 A N 0.575 123.491 122.820 0.160 0.000 1.858 68 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 68 A C 2.561 180.185 177.584 0.066 0.000 1.190 68 A CA 1.347 53.468 52.037 0.140 0.000 0.617 68 A CB -0.834 18.322 19.000 0.259 0.000 0.827 68 A HN 0.127 nan 8.150 nan 0.000 0.443 69 V N 1.112 121.054 119.914 0.046 0.000 2.233 69 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 69 V C 2.392 178.483 176.094 -0.005 0.000 1.050 69 V CA 2.264 64.560 62.300 -0.007 0.000 1.010 69 V CB -1.081 30.747 31.823 0.009 0.000 0.637 69 V HN 0.556 nan 8.190 nan 0.000 0.444 70 N N -0.812 117.903 118.700 0.025 0.000 2.094 70 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 70 N C 1.766 177.287 175.510 0.018 0.000 1.023 70 N CA 2.029 55.089 53.050 0.016 0.000 0.857 70 N CB -0.502 38.000 38.487 0.026 0.000 1.013 70 N HN 0.667 nan 8.380 nan 0.000 0.426 71 Y N 1.638 121.906 120.300 -0.054 0.000 2.114 71 Y HA -0.116 4.434 4.550 -0.000 0.000 0.284 71 Y C 2.318 178.157 175.900 -0.102 0.000 1.143 71 Y CA 1.426 59.489 58.100 -0.061 0.000 1.135 71 Y CB -0.463 37.967 38.460 -0.050 0.000 0.980 71 Y HN -0.019 nan 8.280 nan 0.000 0.499 72 I N 0.670 121.285 120.570 0.075 0.000 2.127 72 I HA -0.384 3.786 4.170 -0.000 0.000 0.241 72 I C 2.503 178.531 176.117 -0.149 0.000 1.075 72 I CA 2.131 63.352 61.300 -0.133 0.000 1.334 72 I CB -0.691 37.031 38.000 -0.464 0.000 1.040 72 I HN 0.405 nan 8.210 nan 0.000 0.405 73 Q N 1.948 121.680 119.800 -0.113 0.000 2.515 73 Q HA -0.094 4.246 4.340 -0.000 0.000 0.212 73 Q C 0.065 176.019 176.000 -0.076 0.000 0.970 73 Q CA 0.536 56.295 55.803 -0.073 0.000 0.941 73 Q CB -0.377 28.336 28.738 -0.042 0.000 0.998 73 Q HN 0.749 nan 8.270 nan 0.000 0.518 74 N N 0.000 118.627 118.700 -0.122 0.000 0.000 74 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 74 N CA 0.000 52.976 53.050 -0.123 0.000 0.000 74 N CB 0.000 38.427 38.487 -0.100 0.000 0.000 74 N HN 0.000 nan 8.380 nan 0.000 0.000