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_A 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 42.115 42.059 0.093 0.000 0.961 -6 V N 3.251 123.223 119.914 0.097 0.000 2.521 -6 V HA 0.196 4.322 4.120 0.011 0.000 0.286 -6 V C -1.694 174.638 176.094 0.396 0.000 1.034 -6 V CA -0.796 61.612 62.300 0.179 0.000 1.045 -6 V CB 0.526 32.432 31.823 0.139 0.000 0.974 -6 V HN 0.521 nan 8.190 nan 0.000 0.480 -5 P HA 0.255 nan 4.420 nan 0.000 0.276 -5 P C -0.783 176.561 177.300 0.074 0.000 1.261 -5 P CA -0.811 62.419 63.100 0.217 0.000 0.800 -5 P CB 1.042 32.786 31.700 0.073 0.000 1.066 -4 R N 0.422 120.727 120.500 -0.325 0.000 2.229 -4 R HA 0.508 4.855 4.340 0.011 0.000 0.332 -4 R C 0.417 176.543 176.300 -0.289 0.000 0.989 -4 R CA -0.411 55.326 56.100 -0.606 0.000 0.842 -4 R CB 0.244 29.732 30.300 -1.355 0.000 1.119 -4 R HN 0.648 nan 8.270 nan 0.000 0.456 -3 G N 0.736 109.456 108.800 -0.134 0.000 2.572 -3 G HA2 -0.002 3.964 3.960 0.011 0.000 0.261 -3 G HA3 -0.002 3.964 3.960 0.011 0.000 0.261 -3 G C 0.875 175.739 174.900 -0.060 0.000 1.197 -3 G CA -0.273 44.788 45.100 -0.065 0.000 0.870 -3 G HN 0.761 nan 8.290 nan 0.000 0.548 -2 S N -1.082 114.606 115.700 -0.021 0.000 2.500 -2 S HA -0.142 4.334 4.470 0.011 0.000 0.239 -2 S C 1.458 176.123 174.600 0.109 0.000 0.989 -2 S CA 1.237 59.443 58.200 0.009 0.000 0.951 -2 S CB -0.180 63.026 63.200 0.011 0.000 0.759 -2 S HN 0.631 nan 8.310 nan 0.000 0.523 -1 H N 0.488 119.534 119.070 -0.040 0.000 2.505 -1 H HA 0.528 5.091 4.556 0.011 0.000 0.289 -1 H C -0.168 175.153 175.328 -0.011 0.000 1.052 -1 H CA -0.389 55.647 56.048 -0.021 0.000 1.156 -1 H CB -0.100 29.655 29.762 -0.011 0.000 1.507 -1 H HN 0.405 nan 8.280 nan 0.000 0.548 0 M N 0.819 120.419 119.600 -0.000 0.000 2.336 0 M HA 0.214 4.701 4.480 0.011 0.000 0.342 0 M C 0.356 176.640 176.300 -0.026 0.000 1.128 0 M CA -0.795 54.499 55.300 -0.010 0.000 1.016 0 M CB 1.758 34.373 32.600 0.025 0.000 1.665 0 M HN 0.179 nan 8.290 nan 0.000 0.445 1 T N -0.711 113.840 114.554 -0.005 0.000 2.813 1 T HA 0.245 4.602 4.350 0.011 0.000 0.297 1 T C 1.363 176.120 174.700 0.095 0.000 1.036 1 T CA -0.853 61.258 62.100 0.018 0.000 1.044 1 T CB 0.881 69.758 68.868 0.015 0.000 0.993 1 T HN 0.482 nan 8.240 nan 0.000 0.535 2 I N 1.213 121.848 120.570 0.108 0.000 2.208 2 I HA -0.156 4.021 4.170 0.011 0.000 0.245 2 I C 1.996 178.246 176.117 0.222 0.000 1.097 2 I CA 1.619 63.059 61.300 0.234 0.000 1.363 2 I CB -1.594 36.518 38.000 0.186 0.000 1.051 2 I HN 0.724 nan 8.210 nan 0.000 0.413 3 D N 0.442 120.913 120.400 0.119 0.000 2.097 3 D HA -0.202 4.445 4.640 0.011 0.000 0.195 3 D C 2.292 178.641 176.300 0.082 0.000 0.989 3 D CA 1.038 55.084 54.000 0.077 0.000 0.827 3 D CB -0.191 40.635 40.800 0.043 0.000 0.966 3 D HN 0.409 nan 8.370 nan 0.000 0.456 4 Q N -0.822 119.036 119.800 0.096 0.000 2.084 4 Q HA -0.165 4.181 4.340 0.011 0.000 0.202 4 Q C 1.805 177.899 176.000 0.157 0.000 0.978 4 Q CA 1.063 56.923 55.803 0.094 0.000 0.844 4 Q CB -0.169 28.615 28.738 0.076 0.000 0.898 4 Q HN 0.435 nan 8.270 nan 0.000 0.426 5 W N 1.249 122.543 121.300 -0.010 0.000 2.358 5 W HA -0.143 4.524 4.660 0.010 0.000 0.303 5 W C 1.446 177.960 176.519 -0.008 0.000 1.208 5 W CA 1.212 58.553 57.345 -0.007 0.000 1.274 5 W CB -0.357 29.099 29.460 -0.005 0.000 1.138 5 W HN 0.043 nan 8.180 nan 0.000 0.515 6 L N 0.117 121.298 121.223 -0.070 0.000 2.083 6 L HA -0.211 4.135 4.340 0.011 0.000 0.209 6 L C 2.468 179.240 176.870 -0.164 0.000 1.083 6 L CA 1.090 55.778 54.840 -0.254 0.000 0.752 6 L CB -1.243 40.735 42.059 -0.136 0.000 0.899 6 L HN 0.084 nan 8.230 nan 0.000 0.433 7 L N 0.465 121.649 121.223 -0.065 0.000 2.046 7 L HA -0.206 4.141 4.340 0.011 0.000 0.208 7 L C 2.533 179.371 176.870 -0.053 0.000 1.077 7 L CA 1.840 56.652 54.840 -0.046 0.000 0.747 7 L CB -0.541 41.512 42.059 -0.010 0.000 0.896 7 L HN 0.051 nan 8.230 nan 0.000 0.432 8 K N 0.020 120.401 120.400 -0.033 0.000 2.057 8 K HA -0.162 4.165 4.320 0.011 0.000 0.207 8 K C 1.902 178.457 176.600 -0.075 0.000 1.049 8 K CA 1.955 58.231 56.287 -0.018 0.000 0.931 8 K CB -0.449 32.084 32.500 0.055 0.000 0.714 8 K HN 0.471 nan 8.250 nan 0.000 0.440 9 N N -0.293 118.304 118.700 -0.173 0.000 2.120 9 N HA -0.095 4.652 4.740 0.011 0.000 0.188 9 N C 1.526 176.941 175.510 -0.158 0.000 1.024 9 N CA 1.348 54.268 53.050 -0.217 0.000 0.852 9 N CB -0.213 38.022 38.487 -0.420 0.000 1.003 9 N HN 0.322 nan 8.380 nan 0.000 0.424 10 A N 1.075 123.809 122.820 -0.144 0.000 1.902 10 A HA -0.185 4.141 4.320 0.011 0.000 0.217 10 A C 1.975 179.513 177.584 -0.077 0.000 1.181 10 A CA 1.438 53.413 52.037 -0.103 0.000 0.623 10 A CB -0.346 18.603 19.000 -0.086 0.000 0.818 10 A HN 0.214 nan 8.150 nan 0.000 0.443 11 K N -0.495 119.866 120.400 -0.066 0.000 2.026 11 K HA -0.133 4.193 4.320 0.011 0.000 0.208 11 K C 2.033 178.591 176.600 -0.070 0.000 1.048 11 K CA 1.409 57.666 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 0.373 nan 8.250 nan 0.000 0.439 12 E N 1.141 121.295 120.200 -0.077 0.000 2.077 12 E HA -0.186 4.170 4.350 0.011 0.000 0.193 12 E C 1.686 178.225 176.600 -0.101 0.000 0.989 12 E CA 1.248 57.593 56.400 -0.092 0.000 0.800 12 E CB -0.223 29.433 29.700 -0.073 0.000 0.746 12 E HN 0.290 nan 8.360 nan 0.000 0.452 13 D N 0.476 120.822 120.400 -0.091 0.000 2.144 13 D HA -0.086 4.560 4.640 0.011 0.000 0.200 13 D C 1.835 178.090 176.300 -0.075 0.000 0.978 13 D CA 1.359 55.310 54.000 -0.082 0.000 0.833 13 D CB -0.248 40.503 40.800 -0.081 0.000 0.961 13 D HN 0.148 nan 8.370 nan 0.000 0.470 14 A N 0.757 123.536 122.820 -0.069 0.000 1.877 14 A HA -0.133 4.193 4.320 0.011 0.000 0.216 14 A C 2.372 179.918 177.584 -0.064 0.000 1.186 14 A CA 0.904 52.911 52.037 -0.049 0.000 0.620 14 A CB -0.766 18.214 19.000 -0.033 0.000 0.822 14 A HN 0.184 nan 8.150 nan 0.000 0.443 15 I N -0.163 120.332 120.570 -0.125 0.000 2.208 15 I HA -0.308 3.868 4.170 0.011 0.000 0.245 15 I C 2.952 178.910 176.117 -0.266 0.000 1.097 15 I CA 1.060 62.188 61.300 -0.286 0.000 1.363 15 I CB -0.297 37.429 38.000 -0.456 0.000 1.051 15 I HN 0.372 nan 8.210 nan 0.000 0.413 16 A N 0.087 122.801 122.820 -0.177 0.000 1.933 16 A HA -0.274 4.053 4.320 0.011 0.000 0.218 16 A C 2.300 179.844 177.584 -0.068 0.000 1.175 16 A CA 1.960 53.924 52.037 -0.121 0.000 0.628 16 A CB -0.608 18.338 19.000 -0.090 0.000 0.814 16 A HN 0.490 nan 8.150 nan 0.000 0.444 17 E N -0.193 119.978 120.200 -0.049 0.000 2.072 17 E HA -0.141 4.215 4.350 0.011 0.000 0.191 17 E C 1.941 178.549 176.600 0.012 0.000 0.985 17 E CA 0.993 57.383 56.400 -0.017 0.000 0.801 17 E CB -0.195 29.497 29.700 -0.013 0.000 0.750 17 E HN 0.645 nan 8.360 nan 0.000 0.452 18 L N 0.534 121.777 121.223 0.033 0.000 2.046 18 L HA -0.209 4.138 4.340 0.011 0.000 0.208 18 L C 2.568 179.511 176.870 0.122 0.000 1.077 18 L CA 1.359 56.267 54.840 0.114 0.000 0.747 18 L CB -0.385 41.828 42.059 0.257 0.000 0.896 18 L HN 0.072 nan 8.230 nan 0.000 0.432 19 K N 0.242 120.685 120.400 0.072 0.000 2.057 19 K HA -0.232 4.095 4.320 0.011 0.000 0.207 19 K C 2.172 178.797 176.600 0.043 0.000 1.049 19 K CA 1.350 57.679 56.287 0.071 0.000 0.931 19 K CB -0.119 32.370 32.500 -0.018 0.000 0.714 19 K HN 0.160 nan 8.250 nan 0.000 0.440 20 K N 0.755 121.167 120.400 0.019 0.000 2.147 20 K HA -0.107 4.220 4.320 0.011 0.000 0.205 20 K C 1.681 178.297 176.600 0.026 0.000 1.049 20 K CA 1.267 57.563 56.287 0.015 0.000 0.936 20 K CB -0.013 32.490 32.500 0.004 0.000 0.722 20 K HN 0.124 nan 8.250 nan 0.000 0.446 21 A N -0.149 122.693 122.820 0.036 0.000 2.238 21 A HA 0.210 4.537 4.320 0.011 0.000 0.208 21 A C 1.229 178.838 177.584 0.041 0.000 1.177 21 A CA 0.760 52.822 52.037 0.040 0.000 0.804 21 A CB -0.267 18.763 19.000 0.049 0.000 0.823 21 A HN 0.546 nan 8.150 nan 0.000 0.482 22 G N -0.961 107.864 108.800 0.042 0.000 2.157 22 G HA2 -0.172 3.795 3.960 0.011 0.000 0.239 22 G HA3 -0.172 3.795 3.960 0.011 0.000 0.239 22 G C 0.004 174.915 174.900 0.018 0.000 0.982 22 G CA 0.061 45.181 45.100 0.033 0.000 0.650 22 G HN 0.314 nan 8.290 nan 0.000 0.527 23 I N 2.121 122.712 120.570 0.035 0.000 2.441 23 I HA 0.343 4.519 4.170 0.011 0.000 0.287 23 I C 1.526 177.682 176.117 0.066 0.000 1.049 23 I CA 1.181 62.472 61.300 -0.015 0.000 1.381 23 I CB 0.988 39.005 38.000 0.028 0.000 1.409 23 I HN 0.316 nan 8.210 nan 0.000 0.523 24 T N 0.105 114.588 114.554 -0.118 0.000 3.170 24 T HA 0.079 4.436 4.350 0.011 0.000 0.288 24 T C 0.566 175.019 174.700 -0.411 0.000 0.992 24 T CA -0.377 61.667 62.100 -0.094 0.000 0.909 24 T CB 0.014 68.861 68.868 -0.035 0.000 1.133 24 T HN 0.441 nan 8.240 nan 0.000 0.530 25 S N 1.503 116.755 115.700 -0.748 0.000 2.422 25 S HA 0.148 4.624 4.470 0.011 0.000 0.283 25 S C 0.959 174.989 174.600 -0.950 0.000 1.163 25 S CA -0.498 57.227 58.200 -0.791 0.000 1.054 25 S CB 0.083 62.629 63.200 -1.091 0.000 0.967 25 S HN 0.272 nan 8.310 nan 0.000 0.499 26 D N 3.995 124.118 120.400 -0.462 0.000 2.182 26 D HA -0.130 4.516 4.640 0.011 0.000 0.201 26 D C 1.352 177.642 176.300 -0.016 0.000 0.986 26 D CA 1.010 54.905 54.000 -0.176 0.000 0.847 26 D CB -0.090 40.712 40.800 0.004 0.000 0.942 26 D HN 0.701 nan 8.370 nan 0.000 0.467 27 F N 1.566 121.397 119.950 -0.199 0.000 2.095 27 F HA -0.261 4.268 4.527 0.003 0.000 0.298 27 F C 2.002 177.865 175.800 0.105 0.000 1.104 27 F CA 1.238 59.212 58.000 -0.044 0.000 1.232 27 F CB -0.692 38.270 39.000 -0.063 0.000 0.987 27 F HN -0.071 nan 8.300 nan 0.000 0.475 28 Y N -0.506 119.619 120.300 -0.292 0.000 2.200 28 Y HA -0.160 4.396 4.550 0.010 0.000 0.290 28 Y C 2.481 178.329 175.900 -0.087 0.000 1.137 28 Y CA 0.699 58.598 58.100 -0.335 0.000 1.163 28 Y CB -1.732 36.544 38.460 -0.306 0.000 0.988 28 Y HN 0.016 nan 8.280 nan 0.000 0.518 29 F N 0.287 120.298 119.950 0.100 0.000 2.161 29 F HA -0.211 4.322 4.527 0.010 0.000 0.300 29 F C 2.282 178.103 175.800 0.035 0.000 1.089 29 F CA 1.112 59.141 58.000 0.048 0.000 1.282 29 F CB -1.600 37.422 39.000 0.037 0.000 1.010 29 F HN 0.125 nan 8.300 nan 0.000 0.485 30 N N 0.438 119.273 118.700 0.226 0.000 2.223 30 N HA -0.121 4.625 4.740 0.011 0.000 0.185 30 N C 1.824 177.391 175.510 0.095 0.000 1.016 30 N CA 1.262 54.406 53.050 0.156 0.000 0.863 30 N CB -0.267 38.324 38.487 0.173 0.000 0.983 30 N HN 0.149 nan 8.380 nan 0.000 0.429 31 A N 0.785 123.627 122.820 0.036 0.000 1.902 31 A HA -0.085 4.242 4.320 0.011 0.000 0.217 31 A C 2.113 179.701 177.584 0.005 0.000 1.181 31 A CA 1.063 53.084 52.037 -0.027 0.000 0.623 31 A CB -0.658 18.249 19.000 -0.155 0.000 0.818 31 A HN 0.317 nan 8.150 nan 0.000 0.443 32 I N 0.823 121.415 120.570 0.037 0.000 2.163 32 I HA -0.236 3.941 4.170 0.011 0.000 0.243 32 I C 1.751 177.887 176.117 0.032 0.000 1.085 32 I CA 1.530 62.852 61.300 0.036 0.000 1.347 32 I CB -1.564 36.477 38.000 0.068 0.000 1.044 32 I HN 0.324 nan 8.210 nan 0.000 0.408 33 N N 1.036 119.769 118.700 0.054 0.000 2.453 33 N HA -0.144 4.602 4.740 0.011 0.000 0.183 33 N C 1.585 177.117 175.510 0.037 0.000 1.041 33 N CA 0.879 53.956 53.050 0.044 0.000 0.900 33 N CB -0.128 38.396 38.487 0.061 0.000 0.961 33 N HN 0.446 nan 8.380 nan 0.000 0.443 34 K N 0.201 120.623 120.400 0.036 0.000 2.393 34 K HA 0.232 4.559 4.320 0.011 0.000 0.193 34 K C 0.536 177.146 176.600 0.018 0.000 1.026 34 K CA -0.183 56.122 56.287 0.031 0.000 1.064 34 K CB 0.426 32.947 32.500 0.036 0.000 0.833 34 K HN 0.049 nan 8.250 nan 0.000 0.521 35 A N 1.541 124.367 122.820 0.010 0.000 2.483 35 A HA 0.025 4.351 4.320 0.011 0.000 0.238 35 A C 0.390 177.975 177.584 0.002 0.000 1.070 35 A CA 0.289 52.326 52.037 0.001 0.000 0.770 35 A CB 0.319 19.315 19.000 -0.007 0.000 1.008 35 A HN 0.222 nan 8.150 nan 0.000 0.497 36 K N -0.218 120.181 120.400 -0.000 0.000 2.355 36 K HA 0.122 4.449 4.320 0.011 0.000 0.198 36 K C 0.154 176.752 176.600 -0.003 0.000 1.039 36 K CA 0.892 57.180 56.287 0.001 0.000 1.075 36 K CB 0.524 33.026 32.500 0.003 0.000 0.870 36 K HN 0.878 nan 8.250 nan 0.000 0.540 37 T N -3.584 110.965 114.554 -0.008 0.000 2.896 37 T HA 0.237 4.593 4.350 0.011 0.000 0.297 37 T C 1.095 175.784 174.700 -0.018 0.000 1.108 37 T CA -0.896 61.197 62.100 -0.012 0.000 1.004 37 T CB 1.827 70.688 68.868 -0.011 0.000 1.159 37 T HN -0.249 nan 8.240 nan 0.000 0.499 38 V N 1.345 121.245 119.914 -0.024 0.000 2.407 38 V HA -0.117 4.010 4.120 0.011 0.000 0.248 38 V C 2.574 178.650 176.094 -0.029 0.000 1.055 38 V CA 2.135 64.415 62.300 -0.032 0.000 1.049 38 V CB -1.008 30.791 31.823 -0.041 0.000 0.662 38 V HN 0.930 nan 8.190 nan 0.000 0.455 39 E N 0.065 120.251 120.200 -0.024 0.000 2.106 39 E HA -0.189 4.168 4.350 0.011 0.000 0.192 39 E C 2.191 178.778 176.600 -0.022 0.000 0.984 39 E CA 1.198 57.585 56.400 -0.022 0.000 0.806 39 E CB -0.230 29.459 29.700 -0.019 0.000 0.750 39 E HN 0.666 nan 8.360 nan 0.000 0.458 40 E N 0.096 120.284 120.200 -0.021 0.000 2.077 40 E HA -0.157 4.199 4.350 0.011 0.000 0.193 40 E C 2.094 178.679 176.600 -0.025 0.000 0.989 40 E CA 1.208 57.594 56.400 -0.022 0.000 0.800 40 E CB -0.036 29.653 29.700 -0.018 0.000 0.746 40 E HN 0.071 nan 8.360 nan 0.000 0.452 41 V N 2.235 122.135 119.914 -0.024 0.000 2.287 41 V HA -0.295 3.832 4.120 0.011 0.000 0.248 41 V C 1.879 177.957 176.094 -0.026 0.000 1.053 41 V CA 1.869 64.154 62.300 -0.025 0.000 1.027 41 V CB -0.564 31.242 31.823 -0.028 0.000 0.646 41 V HN 0.273 nan 8.190 nan 0.000 0.447 42 N N 0.493 119.177 118.700 -0.028 0.000 2.120 42 N HA -0.123 4.624 4.740 0.011 0.000 0.188 42 N C 1.861 177.356 175.510 -0.026 0.000 1.024 42 N CA 1.759 54.794 53.050 -0.026 0.000 0.852 42 N CB -0.583 37.888 38.487 -0.026 0.000 1.003 42 N HN 0.508 nan 8.380 nan 0.000 0.424 43 A N 1.066 123.870 122.820 -0.028 0.000 1.898 43 A HA -0.013 4.313 4.320 0.011 0.000 0.216 43 A C 2.407 179.967 177.584 -0.041 0.000 1.181 43 A CA 0.803 52.822 52.037 -0.031 0.000 0.620 43 A CB -0.744 18.238 19.000 -0.031 0.000 0.819 43 A HN 0.191 nan 8.150 nan 0.000 0.442 44 L N -0.345 120.850 121.223 -0.046 0.000 1.989 44 L HA -0.249 4.097 4.340 0.011 0.000 0.211 44 L C 2.676 179.514 176.870 -0.054 0.000 1.071 44 L CA 2.142 56.943 54.840 -0.065 0.000 0.749 44 L CB -0.459 41.564 42.059 -0.061 0.000 0.890 44 L HN 0.462 nan 8.230 nan 0.000 0.431 45 K N 0.077 120.460 120.400 -0.027 0.000 2.032 45 K HA -0.220 4.107 4.320 0.011 0.000 0.209 45 K C 1.974 178.570 176.600 -0.007 0.000 1.048 45 K CA 1.866 58.148 56.287 -0.007 0.000 0.927 45 K CB -0.074 32.424 32.500 -0.004 0.000 0.712 45 K HN 0.290 nan 8.250 nan 0.000 0.441 46 N N 1.025 119.716 118.700 -0.015 0.000 2.120 46 N HA -0.143 4.604 4.740 0.011 0.000 0.188 46 N C 1.631 177.134 175.510 -0.012 0.000 1.024 46 N CA 1.084 54.128 53.050 -0.010 0.000 0.852 46 N CB -0.208 38.270 38.487 -0.015 0.000 1.003 46 N HN 0.282 nan 8.380 nan 0.000 0.424 47 E N 0.849 121.030 120.200 -0.031 0.000 2.072 47 E HA -0.039 4.318 4.350 0.011 0.000 0.191 47 E C 2.223 178.805 176.600 -0.030 0.000 0.985 47 E CA 0.383 56.759 56.400 -0.041 0.000 0.801 47 E CB -0.212 29.446 29.700 -0.069 0.000 0.750 47 E HN 0.436 nan 8.360 nan 0.000 0.452 48 I N 0.872 121.421 120.570 -0.035 0.000 2.226 48 I HA -0.271 3.906 4.170 0.011 0.000 0.245 48 I C 2.461 178.672 176.117 0.155 0.000 1.100 48 I CA 0.845 62.164 61.300 0.031 0.000 1.374 48 I CB -0.290 37.682 38.000 -0.046 0.000 1.057 48 I HN 0.038 nan 8.210 nan 0.000 0.413 49 L N 0.456 121.728 121.223 0.083 0.000 2.046 49 L HA -0.222 4.124 4.340 0.011 0.000 0.208 49 L C 2.595 179.515 176.870 0.082 0.000 1.077 49 L CA 1.520 56.413 54.840 0.089 0.000 0.747 49 L CB -0.590 41.498 42.059 0.049 0.000 0.896 49 L HN 0.181 nan 8.230 nan 0.000 0.432 50 K N 0.072 120.497 120.400 0.042 0.000 2.057 50 K HA -0.151 4.176 4.320 0.011 0.000 0.207 50 K C 2.216 178.815 176.600 -0.001 0.000 1.049 50 K CA 1.435 57.730 56.287 0.015 0.000 0.931 50 K CB -0.288 32.209 32.500 -0.006 0.000 0.714 50 K HN 0.289 nan 8.250 nan 0.000 0.440 51 A N 0.852 123.664 122.820 -0.013 0.000 1.969 51 A HA -0.149 4.177 4.320 0.011 0.000 0.218 51 A C 1.207 178.646 177.584 -0.242 0.000 1.169 51 A CA 1.402 53.354 52.037 -0.141 0.000 0.635 51 A CB -0.470 18.408 19.000 -0.203 0.000 0.810 51 A HN 0.337 nan 8.150 nan 0.000 0.445 52 H N -1.150 117.935 119.070 0.024 0.000 2.586 52 H HA 0.578 5.139 4.556 0.009 0.000 0.273 52 H C 1.098 176.443 175.328 0.028 0.000 0.997 52 H CA 0.066 56.137 56.048 0.039 0.000 1.177 52 H CB 0.112 29.913 29.762 0.065 0.000 1.471 52 H HN 0.548 nan 8.280 nan 0.000 0.538 53 A N 0.000 122.871 122.820 0.086 0.000 2.254 53 A HA 0.000 4.326 4.320 0.011 0.000 0.244 53 A CA 0.000 52.070 52.037 0.055 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