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 2j5y_1_B DATA FIRST_RESID -7 DATA SEQUENCE LVPRGSHMTI DQWLLKNAKE DAIAELKKAG ITSDFYFNAI NKAKTVEEVN DATA SEQUENCE ALKNEILKAH A 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 -7 L HA 0.000 nan 4.340 nan 0.000 0.249 -7 L C 0.000 176.926 176.870 0.093 0.000 1.165 -7 L CA 0.000 54.855 54.840 0.026 0.000 0.813 -7 L CB 0.000 42.112 42.059 0.089 0.000 0.961 -6 V N -0.019 119.952 119.914 0.095 0.000 2.572 -6 V HA 0.451 4.611 4.120 0.068 0.000 0.291 -6 V C -2.133 174.199 176.094 0.397 0.000 1.039 -6 V CA -1.001 61.406 62.300 0.179 0.000 1.055 -6 V CB 0.185 32.089 31.823 0.135 0.000 0.969 -6 V HN 0.562 nan 8.190 nan 0.000 0.482 -5 P HA 0.318 nan 4.420 nan 0.000 0.276 -5 P C -0.920 176.427 177.300 0.079 0.000 1.252 -5 P CA -0.720 62.505 63.100 0.208 0.000 0.802 -5 P CB 0.977 32.722 31.700 0.075 0.000 1.035 -4 R N 0.756 121.074 120.500 -0.304 0.000 2.229 -4 R HA 0.511 4.892 4.340 0.068 0.000 0.332 -4 R C 0.411 176.538 176.300 -0.287 0.000 0.989 -4 R CA -0.393 55.351 56.100 -0.594 0.000 0.842 -4 R CB 0.224 29.707 30.300 -1.361 0.000 1.119 -4 R HN 0.646 nan 8.270 nan 0.000 0.456 -3 G N 0.707 109.427 108.800 -0.133 0.000 2.599 -3 G HA2 0.012 4.012 3.960 0.068 0.000 0.264 -3 G HA3 0.012 4.012 3.960 0.068 0.000 0.264 -3 G C 0.878 175.743 174.900 -0.057 0.000 1.200 -3 G CA -0.277 44.784 45.100 -0.065 0.000 0.896 -3 G HN 0.754 nan 8.290 nan 0.000 0.536 -2 S N -1.288 114.401 115.700 -0.019 0.000 2.469 -2 S HA -0.133 4.377 4.470 0.068 0.000 0.238 -2 S C 1.302 175.970 174.600 0.113 0.000 0.998 -2 S CA 1.090 59.297 58.200 0.011 0.000 0.957 -2 S CB -0.302 62.904 63.200 0.009 0.000 0.764 -2 S HN 0.703 nan 8.310 nan 0.000 0.514 -1 H N -0.054 118.993 119.070 -0.038 0.000 2.537 -1 H HA 0.482 5.079 4.556 0.067 0.000 0.295 -1 H C -0.159 175.163 175.328 -0.010 0.000 1.054 -1 H CA -0.257 55.779 56.048 -0.020 0.000 1.156 -1 H CB 0.077 29.833 29.762 -0.010 0.000 1.468 -1 H HN 0.409 nan 8.280 nan 0.000 0.551 0 M N 1.728 121.328 119.600 -0.001 0.000 2.326 0 M HA 0.186 4.706 4.480 0.068 0.000 0.306 0 M C -0.037 176.251 176.300 -0.021 0.000 1.054 0 M CA -0.737 54.555 55.300 -0.012 0.000 0.922 0 M CB 1.573 34.190 32.600 0.028 0.000 1.632 0 M HN 0.083 nan 8.290 nan 0.000 0.436 1 T N 1.405 115.957 114.554 -0.004 0.000 2.802 1 T HA 0.197 4.587 4.350 0.068 0.000 0.305 1 T C 1.389 176.146 174.700 0.094 0.000 1.053 1 T CA -0.844 61.267 62.100 0.019 0.000 1.058 1 T CB 0.593 69.471 68.868 0.015 0.000 0.988 1 T HN 0.605 nan 8.240 nan 0.000 0.539 2 I N 1.210 121.845 120.570 0.108 0.000 2.208 2 I HA -0.151 4.060 4.170 0.068 0.000 0.245 2 I C 2.016 178.266 176.117 0.222 0.000 1.097 2 I CA 1.618 63.058 61.300 0.233 0.000 1.363 2 I CB -1.596 36.514 38.000 0.183 0.000 1.051 2 I HN 0.721 nan 8.210 nan 0.000 0.413 3 D N 0.430 120.901 120.400 0.118 0.000 2.117 3 D HA -0.200 4.481 4.640 0.068 0.000 0.197 3 D C 2.291 178.641 176.300 0.082 0.000 0.987 3 D CA 1.015 55.062 54.000 0.078 0.000 0.829 3 D CB -0.182 40.644 40.800 0.043 0.000 0.961 3 D HN 0.413 nan 8.370 nan 0.000 0.460 4 Q N -0.822 119.036 119.800 0.097 0.000 2.084 4 Q HA -0.162 4.219 4.340 0.068 0.000 0.202 4 Q C 1.816 177.911 176.000 0.157 0.000 0.978 4 Q CA 1.045 56.905 55.803 0.095 0.000 0.844 4 Q CB -0.175 28.608 28.738 0.075 0.000 0.898 4 Q HN 0.431 nan 8.270 nan 0.000 0.426 5 W N 1.326 122.620 121.300 -0.010 0.000 2.355 5 W HA -0.155 4.549 4.660 0.073 0.000 0.309 5 W C 1.469 177.983 176.519 -0.008 0.000 1.206 5 W CA 1.260 58.602 57.345 -0.007 0.000 1.284 5 W CB -0.375 29.082 29.460 -0.005 0.000 1.145 5 W HN 0.043 nan 8.180 nan 0.000 0.502 6 L N 0.102 121.287 121.223 -0.063 0.000 2.083 6 L HA -0.207 4.174 4.340 0.068 0.000 0.209 6 L C 2.461 179.232 176.870 -0.165 0.000 1.083 6 L CA 1.031 55.720 54.840 -0.252 0.000 0.752 6 L CB -1.223 40.755 42.059 -0.136 0.000 0.899 6 L HN 0.085 nan 8.230 nan 0.000 0.433 7 L N 0.391 121.574 121.223 -0.066 0.000 2.017 7 L HA -0.218 4.163 4.340 0.068 0.000 0.208 7 L C 2.562 179.398 176.870 -0.056 0.000 1.073 7 L CA 1.837 56.648 54.840 -0.048 0.000 0.745 7 L CB -0.598 41.455 42.059 -0.011 0.000 0.894 7 L HN 0.119 nan 8.230 nan 0.000 0.432 8 K N -0.766 119.613 120.400 -0.034 0.000 2.057 8 K HA -0.202 4.159 4.320 0.068 0.000 0.207 8 K C 1.893 178.445 176.600 -0.080 0.000 1.049 8 K CA 1.569 57.843 56.287 -0.022 0.000 0.931 8 K CB -0.070 32.461 32.500 0.051 0.000 0.714 8 K HN 0.383 nan 8.250 nan 0.000 0.440 9 N N 0.891 119.483 118.700 -0.180 0.000 2.069 9 N HA -0.188 4.593 4.740 0.068 0.000 0.191 9 N C 1.653 177.067 175.510 -0.161 0.000 1.031 9 N CA 1.672 54.581 53.050 -0.234 0.000 0.852 9 N CB -0.592 37.636 38.487 -0.433 0.000 1.018 9 N HN 0.307 nan 8.380 nan 0.000 0.423 10 A N 1.146 123.879 122.820 -0.145 0.000 1.902 10 A HA -0.149 4.212 4.320 0.068 0.000 0.217 10 A C 2.097 179.635 177.584 -0.078 0.000 1.181 10 A CA 1.493 53.468 52.037 -0.104 0.000 0.623 10 A CB -0.401 18.547 19.000 -0.087 0.000 0.818 10 A HN 0.285 nan 8.150 nan 0.000 0.443 11 K N -0.385 119.976 120.400 -0.066 0.000 2.026 11 K HA -0.140 4.220 4.320 0.068 0.000 0.208 11 K C 1.997 178.555 176.600 -0.070 0.000 1.048 11 K CA 1.443 57.700 56.287 -0.050 0.000 0.929 11 K CB -0.156 32.326 32.500 -0.030 0.000 0.713 11 K HN 0.398 nan 8.250 nan 0.000 0.439 12 E N 1.106 121.259 120.200 -0.078 0.000 2.077 12 E HA -0.179 4.212 4.350 0.068 0.000 0.193 12 E C 1.673 178.212 176.600 -0.100 0.000 0.989 12 E CA 1.199 57.544 56.400 -0.092 0.000 0.800 12 E CB -0.196 29.459 29.700 -0.074 0.000 0.746 12 E HN 0.298 nan 8.360 nan 0.000 0.452 13 D N 0.574 120.920 120.400 -0.091 0.000 2.144 13 D HA -0.083 4.597 4.640 0.068 0.000 0.200 13 D C 1.836 178.092 176.300 -0.073 0.000 0.978 13 D CA 1.324 55.275 54.000 -0.081 0.000 0.833 13 D CB -0.223 40.529 40.800 -0.081 0.000 0.961 13 D HN 0.143 nan 8.370 nan 0.000 0.470 14 A N 0.720 123.499 122.820 -0.068 0.000 1.873 14 A HA -0.123 4.238 4.320 0.068 0.000 0.215 14 A C 2.363 179.911 177.584 -0.059 0.000 1.186 14 A CA 0.856 52.865 52.037 -0.047 0.000 0.616 14 A CB -0.744 18.238 19.000 -0.031 0.000 0.823 14 A HN 0.179 nan 8.150 nan 0.000 0.442 15 I N -0.112 120.387 120.570 -0.120 0.000 2.208 15 I HA -0.311 3.900 4.170 0.068 0.000 0.245 15 I C 2.948 178.912 176.117 -0.254 0.000 1.097 15 I CA 1.087 62.221 61.300 -0.276 0.000 1.363 15 I CB -0.294 37.434 38.000 -0.453 0.000 1.051 15 I HN 0.367 nan 8.210 nan 0.000 0.413 16 A N 0.093 122.811 122.820 -0.170 0.000 1.933 16 A HA -0.272 4.089 4.320 0.068 0.000 0.218 16 A C 2.303 179.849 177.584 -0.064 0.000 1.175 16 A CA 1.966 53.933 52.037 -0.117 0.000 0.628 16 A CB -0.608 18.340 19.000 -0.087 0.000 0.814 16 A HN 0.495 nan 8.150 nan 0.000 0.444 17 E N -0.177 119.995 120.200 -0.046 0.000 2.072 17 E HA -0.138 4.253 4.350 0.068 0.000 0.191 17 E C 1.932 178.540 176.600 0.014 0.000 0.985 17 E CA 0.984 57.375 56.400 -0.014 0.000 0.801 17 E CB -0.197 29.496 29.700 -0.011 0.000 0.750 17 E HN 0.639 nan 8.360 nan 0.000 0.452 18 L N 0.518 121.762 121.223 0.035 0.000 2.046 18 L HA -0.202 4.179 4.340 0.068 0.000 0.208 18 L C 2.563 179.505 176.870 0.120 0.000 1.077 18 L CA 1.351 56.259 54.840 0.113 0.000 0.747 18 L CB -0.363 41.846 42.059 0.250 0.000 0.896 18 L HN 0.072 nan 8.230 nan 0.000 0.432 19 K N 0.239 120.683 120.400 0.072 0.000 2.057 19 K HA -0.207 4.154 4.320 0.068 0.000 0.207 19 K C 2.174 178.800 176.600 0.043 0.000 1.049 19 K CA 1.340 57.671 56.287 0.072 0.000 0.931 19 K CB -0.074 32.418 32.500 -0.013 0.000 0.714 19 K HN 0.127 nan 8.250 nan 0.000 0.440 20 K N 0.398 120.810 120.400 0.019 0.000 2.103 20 K HA -0.107 4.254 4.320 0.068 0.000 0.207 20 K C 1.738 178.354 176.600 0.026 0.000 1.048 20 K CA 1.321 57.617 56.287 0.015 0.000 0.930 20 K CB -0.012 32.491 32.500 0.005 0.000 0.716 20 K HN 0.141 nan 8.250 nan 0.000 0.444 21 A N -0.452 122.390 122.820 0.036 0.000 2.238 21 A HA 0.205 4.565 4.320 0.068 0.000 0.208 21 A C 1.246 178.854 177.584 0.039 0.000 1.177 21 A CA 0.811 52.872 52.037 0.040 0.000 0.804 21 A CB -0.290 18.739 19.000 0.048 0.000 0.823 21 A HN 0.424 nan 8.150 nan 0.000 0.482 22 G N -1.000 107.825 108.800 0.041 0.000 2.141 22 G HA2 -0.173 3.827 3.960 0.068 0.000 0.231 22 G HA3 -0.173 3.827 3.960 0.068 0.000 0.231 22 G C 0.004 174.913 174.900 0.016 0.000 0.984 22 G CA 0.066 45.185 45.100 0.031 0.000 0.660 22 G HN 0.313 nan 8.290 nan 0.000 0.525 23 I N 2.065 122.655 120.570 0.034 0.000 2.441 23 I HA 0.349 4.559 4.170 0.068 0.000 0.287 23 I C 1.535 177.690 176.117 0.063 0.000 1.049 23 I CA 1.202 62.493 61.300 -0.015 0.000 1.381 23 I CB 1.006 39.023 38.000 0.028 0.000 1.409 23 I HN 0.325 nan 8.210 nan 0.000 0.523 24 T N 0.111 114.594 114.554 -0.118 0.000 3.170 24 T HA 0.078 4.469 4.350 0.068 0.000 0.288 24 T C 0.575 175.037 174.700 -0.397 0.000 0.992 24 T CA -0.368 61.680 62.100 -0.086 0.000 0.909 24 T CB 0.013 68.861 68.868 -0.033 0.000 1.133 24 T HN 0.436 nan 8.240 nan 0.000 0.530 25 S N 1.534 116.797 115.700 -0.728 0.000 2.430 25 S HA 0.140 4.650 4.470 0.068 0.000 0.282 25 S C 0.955 174.978 174.600 -0.962 0.000 1.186 25 S CA -0.464 57.261 58.200 -0.792 0.000 1.060 25 S CB 0.057 62.607 63.200 -1.083 0.000 0.966 25 S HN 0.268 nan 8.310 nan 0.000 0.501 26 D N 3.986 124.110 120.400 -0.459 0.000 2.218 26 D HA -0.121 4.559 4.640 0.068 0.000 0.204 26 D C 1.333 177.622 176.300 -0.017 0.000 0.976 26 D CA 0.963 54.861 54.000 -0.171 0.000 0.853 26 D CB -0.084 40.721 40.800 0.008 0.000 0.939 26 D HN 0.707 nan 8.370 nan 0.000 0.481 27 F N 1.365 121.195 119.950 -0.199 0.000 2.134 27 F HA -0.249 4.330 4.527 0.086 0.000 0.299 27 F C 1.964 177.830 175.800 0.109 0.000 1.097 27 F CA 1.205 59.181 58.000 -0.039 0.000 1.264 27 F CB -0.637 38.332 39.000 -0.053 0.000 1.001 27 F HN -0.074 nan 8.300 nan 0.000 0.479 28 Y N -0.502 119.622 120.300 -0.293 0.000 2.200 28 Y HA -0.156 4.418 4.550 0.039 0.000 0.290 28 Y C 2.454 178.295 175.900 -0.098 0.000 1.137 28 Y CA 0.702 58.597 58.100 -0.341 0.000 1.163 28 Y CB -1.676 36.598 38.460 -0.310 0.000 0.988 28 Y HN 0.019 nan 8.280 nan 0.000 0.518 29 F N 0.526 120.535 119.950 0.097 0.000 2.171 29 F HA -0.189 4.339 4.527 0.001 0.000 0.300 29 F C 2.036 177.855 175.800 0.032 0.000 1.090 29 F CA 0.705 58.733 58.000 0.046 0.000 1.293 29 F CB -1.379 37.643 39.000 0.035 0.000 1.013 29 F HN 0.089 nan 8.300 nan 0.000 0.486 30 N N 0.398 119.232 118.700 0.223 0.000 2.166 30 N HA -0.124 4.657 4.740 0.068 0.000 0.186 30 N C 2.074 177.637 175.510 0.088 0.000 1.019 30 N CA 1.337 54.478 53.050 0.152 0.000 0.856 30 N CB -0.657 37.934 38.487 0.173 0.000 0.993 30 N HN 0.272 nan 8.380 nan 0.000 0.426 31 A N 1.119 123.954 122.820 0.026 0.000 1.898 31 A HA -0.041 4.320 4.320 0.068 0.000 0.216 31 A C 2.337 179.921 177.584 -0.001 0.000 1.181 31 A CA 0.823 52.839 52.037 -0.036 0.000 0.620 31 A CB -0.661 18.236 19.000 -0.171 0.000 0.819 31 A HN 0.196 nan 8.150 nan 0.000 0.442 32 I N 0.261 120.851 120.570 0.033 0.000 2.208 32 I HA -0.284 3.927 4.170 0.068 0.000 0.245 32 I C 1.905 178.040 176.117 0.030 0.000 1.097 32 I CA 1.267 62.586 61.300 0.033 0.000 1.363 32 I CB -0.369 37.669 38.000 0.063 0.000 1.051 32 I HN 0.297 nan 8.210 nan 0.000 0.413 33 N N 0.840 119.572 118.700 0.052 0.000 2.381 33 N HA -0.127 4.653 4.740 0.068 0.000 0.182 33 N C 1.520 177.050 175.510 0.035 0.000 1.025 33 N CA 1.031 54.107 53.050 0.042 0.000 0.888 33 N CB -0.084 38.439 38.487 0.059 0.000 0.965 33 N HN 0.401 nan 8.380 nan 0.000 0.438 34 K N 0.345 120.765 120.400 0.034 0.000 2.400 34 K HA 0.216 4.576 4.320 0.068 0.000 0.194 34 K C 0.598 177.208 176.600 0.016 0.000 1.033 34 K CA -0.153 56.151 56.287 0.029 0.000 1.021 34 K CB 0.359 32.879 32.500 0.034 0.000 0.808 34 K HN 0.054 nan 8.250 nan 0.000 0.505 35 A N 1.640 124.465 122.820 0.008 0.000 2.483 35 A HA 0.009 4.370 4.320 0.068 0.000 0.238 35 A C 0.487 178.072 177.584 0.001 0.000 1.070 35 A CA 0.317 52.353 52.037 -0.001 0.000 0.770 35 A CB 0.323 19.318 19.000 -0.008 0.000 1.008 35 A HN 0.203 nan 8.150 nan 0.000 0.497 36 K N -0.181 120.218 120.400 -0.001 0.000 2.355 36 K HA 0.109 4.470 4.320 0.068 0.000 0.198 36 K C 0.133 176.731 176.600 -0.003 0.000 1.039 36 K CA 0.924 57.212 56.287 0.000 0.000 1.075 36 K CB 0.472 32.973 32.500 0.002 0.000 0.870 36 K HN 0.896 nan 8.250 nan 0.000 0.540 37 T N -2.590 111.959 114.554 -0.008 0.000 2.896 37 T HA 0.199 4.589 4.350 0.068 0.000 0.297 37 T C 1.267 175.956 174.700 -0.019 0.000 1.108 37 T CA -0.746 61.346 62.100 -0.012 0.000 1.004 37 T CB 1.775 70.636 68.868 -0.011 0.000 1.159 37 T HN -0.148 nan 8.240 nan 0.000 0.499 38 V N -0.291 119.609 119.914 -0.024 0.000 2.332 38 V HA -0.099 4.062 4.120 0.068 0.000 0.248 38 V C 2.177 178.254 176.094 -0.029 0.000 1.055 38 V CA 1.893 64.173 62.300 -0.032 0.000 1.038 38 V CB -1.387 30.411 31.823 -0.042 0.000 0.651 38 V HN 0.882 nan 8.190 nan 0.000 0.450 39 E N 0.791 120.976 120.200 -0.024 0.000 2.110 39 E HA -0.164 4.227 4.350 0.068 0.000 0.193 39 E C 2.213 178.800 176.600 -0.022 0.000 0.988 39 E CA 1.760 58.147 56.400 -0.022 0.000 0.804 39 E CB -0.377 29.312 29.700 -0.019 0.000 0.745 39 E HN 0.790 nan 8.360 nan 0.000 0.458 40 E N 0.044 120.231 120.200 -0.021 0.000 2.077 40 E HA -0.156 4.235 4.350 0.068 0.000 0.193 40 E C 2.117 178.702 176.600 -0.025 0.000 0.989 40 E CA 1.185 57.572 56.400 -0.022 0.000 0.800 40 E CB -0.041 29.647 29.700 -0.019 0.000 0.746 40 E HN 0.068 nan 8.360 nan 0.000 0.452 41 V N 2.297 122.197 119.914 -0.024 0.000 2.282 41 V HA -0.307 3.854 4.120 0.068 0.000 0.249 41 V C 1.888 177.967 176.094 -0.026 0.000 1.057 41 V CA 1.917 64.202 62.300 -0.025 0.000 1.032 41 V CB -0.571 31.235 31.823 -0.028 0.000 0.645 41 V HN 0.282 nan 8.190 nan 0.000 0.447 42 N N 0.426 119.109 118.700 -0.027 0.000 2.120 42 N HA -0.118 4.662 4.740 0.068 0.000 0.188 42 N C 1.849 177.344 175.510 -0.025 0.000 1.024 42 N CA 1.744 54.779 53.050 -0.026 0.000 0.852 42 N CB -0.553 37.919 38.487 -0.026 0.000 1.003 42 N HN 0.515 nan 8.380 nan 0.000 0.424 43 A N 1.034 123.837 122.820 -0.027 0.000 1.898 43 A HA 0.006 4.367 4.320 0.068 0.000 0.216 43 A C 2.405 179.965 177.584 -0.040 0.000 1.181 43 A CA 0.739 52.758 52.037 -0.031 0.000 0.620 43 A CB -0.694 18.287 19.000 -0.030 0.000 0.819 43 A HN 0.182 nan 8.150 nan 0.000 0.442 44 L N -0.335 120.861 121.223 -0.045 0.000 2.012 44 L HA -0.236 4.145 4.340 0.068 0.000 0.210 44 L C 2.661 179.499 176.870 -0.053 0.000 1.073 44 L CA 2.088 56.889 54.840 -0.064 0.000 0.748 44 L CB -0.441 41.581 42.059 -0.062 0.000 0.891 44 L HN 0.457 nan 8.230 nan 0.000 0.431 45 K N 0.115 120.499 120.400 -0.026 0.000 2.032 45 K HA -0.217 4.144 4.320 0.068 0.000 0.209 45 K C 1.967 178.564 176.600 -0.005 0.000 1.048 45 K CA 1.840 58.124 56.287 -0.005 0.000 0.927 45 K CB -0.065 32.434 32.500 -0.003 0.000 0.712 45 K HN 0.285 nan 8.250 nan 0.000 0.441 46 N N 1.013 119.705 118.700 -0.013 0.000 2.166 46 N HA -0.140 4.641 4.740 0.068 0.000 0.186 46 N C 1.628 177.131 175.510 -0.011 0.000 1.019 46 N CA 1.056 54.101 53.050 -0.009 0.000 0.856 46 N CB -0.189 38.290 38.487 -0.014 0.000 0.993 46 N HN 0.279 nan 8.380 nan 0.000 0.426 47 E N 0.854 121.036 120.200 -0.029 0.000 2.072 47 E HA -0.030 4.361 4.350 0.068 0.000 0.191 47 E C 2.227 178.811 176.600 -0.027 0.000 0.985 47 E CA 0.364 56.740 56.400 -0.040 0.000 0.801 47 E CB -0.215 29.444 29.700 -0.068 0.000 0.750 47 E HN 0.427 nan 8.360 nan 0.000 0.452 48 I N 0.899 121.451 120.570 -0.030 0.000 2.179 48 I HA -0.276 3.935 4.170 0.068 0.000 0.242 48 I C 2.478 178.690 176.117 0.159 0.000 1.088 48 I CA 0.875 62.198 61.300 0.039 0.000 1.357 48 I CB -0.301 37.680 38.000 -0.031 0.000 1.051 48 I HN 0.040 nan 8.210 nan 0.000 0.409 49 L N 0.420 121.694 121.223 0.086 0.000 2.046 49 L HA -0.232 4.149 4.340 0.068 0.000 0.208 49 L C 2.600 179.518 176.870 0.081 0.000 1.077 49 L CA 1.538 56.432 54.840 0.089 0.000 0.747 49 L CB -0.569 41.519 42.059 0.049 0.000 0.896 49 L HN 0.196 nan 8.230 nan 0.000 0.432 50 K N -0.051 120.375 120.400 0.043 0.000 2.057 50 K HA -0.137 4.223 4.320 0.068 0.000 0.207 50 K C 2.225 178.826 176.600 0.001 0.000 1.049 50 K CA 1.379 57.676 56.287 0.016 0.000 0.931 50 K CB -0.249 32.248 32.500 -0.005 0.000 0.714 50 K HN 0.280 nan 8.250 nan 0.000 0.440 51 A N 1.038 123.850 122.820 -0.013 0.000 1.969 51 A HA -0.149 4.212 4.320 0.068 0.000 0.218 51 A C 1.432 178.884 177.584 -0.221 0.000 1.169 51 A CA 1.220 53.175 52.037 -0.136 0.000 0.635 51 A CB -0.472 18.407 19.000 -0.201 0.000 0.810 51 A HN 0.335 nan 8.150 nan 0.000 0.445 52 H N -1.004 118.081 119.070 0.025 0.000 2.549 52 H HA 0.456 5.056 4.556 0.073 0.000 0.279 52 H C 1.143 176.488 175.328 0.029 0.000 1.018 52 H CA 0.204 56.275 56.048 0.039 0.000 1.175 52 H CB -0.126 29.675 29.762 0.065 0.000 1.485 52 H HN 0.549 nan 8.280 nan 0.000 0.543 53 A N 0.000 122.873 122.820 0.088 0.000 2.254 53 A HA 0.000 4.361 4.320 0.068 0.000 0.244 53 A CA 0.000 52.071 52.037 0.057 0.000 0.836 53 A CB 0.000 19.021 19.000 0.035 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486