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 3lt7_1_E DATA FIRST_RESID -4 DATA SEQUENCE HTLKTANSYT DVTVSNSTKK AIRESNQYTD HKFHQLENRL DKLEKRLLKL DATA SEQUENCE LASSAALNSL F 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.330 175.328 0.003 0.000 0.993 -4 H CA 0.000 56.050 56.048 0.003 0.000 1.023 -4 H CB 0.000 29.764 29.762 0.003 0.000 1.292 -3 T N 1.176 115.836 114.554 0.177 0.000 2.778 -3 T HA -0.154 4.193 4.350 -0.006 0.000 0.269 -3 T C 1.942 176.686 174.700 0.073 0.000 1.050 -3 T CA 1.792 63.944 62.100 0.086 0.000 1.137 -3 T CB -0.125 68.779 68.868 0.060 0.000 0.860 -3 T HN 0.171 nan 8.240 nan 0.000 0.468 -2 L N 1.440 122.715 121.223 0.087 0.000 2.023 -2 L HA 0.117 4.454 4.340 -0.006 0.000 0.205 -2 L C 2.401 179.309 176.870 0.063 0.000 1.073 -2 L CA 1.808 56.681 54.840 0.055 0.000 0.745 -2 L CB -0.759 41.317 42.059 0.028 0.000 0.900 -2 L HN 0.092 nan 8.230 nan 0.000 0.435 -1 K N -1.393 119.056 120.400 0.083 0.000 2.074 -1 K HA -0.208 4.109 4.320 -0.006 0.000 0.209 -1 K C 1.817 178.453 176.600 0.061 0.000 1.048 -1 K CA 2.145 58.472 56.287 0.067 0.000 0.926 -1 K CB -0.214 32.326 32.500 0.067 0.000 0.713 -1 K HN 0.406 nan 8.250 nan 0.000 0.444 0 T N 0.554 115.144 114.554 0.061 0.000 2.777 0 T HA -0.065 4.281 4.350 -0.006 0.000 0.266 0 T C 1.847 176.591 174.700 0.073 0.000 1.040 0 T CA 1.154 63.287 62.100 0.056 0.000 1.141 0 T CB -0.290 68.599 68.868 0.035 0.000 0.868 0 T HN 0.440 nan 8.240 nan 0.000 0.444 1 A N 2.183 125.041 122.820 0.064 0.000 1.917 1 A HA -0.212 4.104 4.320 -0.006 0.000 0.219 1 A C 2.115 179.769 177.584 0.118 0.000 1.182 1 A CA 2.082 54.168 52.037 0.081 0.000 0.633 1 A CB -0.908 18.124 19.000 0.054 0.000 0.819 1 A HN 0.644 nan 8.150 nan 0.000 0.448 2 N N -0.617 118.132 118.700 0.083 0.000 2.216 2 N HA -0.078 4.658 4.740 -0.006 0.000 0.183 2 N C 1.956 177.505 175.510 0.066 0.000 1.017 2 N CA 1.084 54.173 53.050 0.066 0.000 0.861 2 N CB -0.111 38.403 38.487 0.045 0.000 0.986 2 N HN 0.397 nan 8.380 nan 0.000 0.428 3 S N 0.209 115.955 115.700 0.077 0.000 2.356 3 S HA -0.170 4.296 4.470 -0.006 0.000 0.223 3 S C 1.664 176.315 174.600 0.084 0.000 1.032 3 S CA 0.877 59.119 58.200 0.069 0.000 1.005 3 S CB -0.384 62.857 63.200 0.068 0.000 0.867 3 S HN 0.384 nan 8.310 nan 0.000 0.449 4 Y N 2.567 122.871 120.300 0.005 0.000 2.081 4 Y HA -0.236 4.310 4.550 -0.006 0.000 0.280 4 Y C 2.625 178.526 175.900 0.003 0.000 1.163 4 Y CA 2.019 60.122 58.100 0.004 0.000 1.135 4 Y CB -1.097 37.365 38.460 0.004 0.000 0.970 4 Y HN 0.200 nan 8.280 nan 0.000 0.498 5 T N 0.244 114.796 114.554 -0.003 0.000 2.720 5 T HA -0.191 4.156 4.350 -0.006 0.000 0.268 5 T C 1.412 176.055 174.700 -0.095 0.000 1.037 5 T CA 1.619 63.679 62.100 -0.066 0.000 1.144 5 T CB -0.378 68.505 68.868 0.026 0.000 0.864 5 T HN 0.389 nan 8.240 nan 0.000 0.444 6 D N 0.561 120.928 120.400 -0.055 0.000 2.117 6 D HA -0.036 4.601 4.640 -0.006 0.000 0.197 6 D C 2.249 178.501 176.300 -0.081 0.000 0.987 6 D CA 0.626 54.597 54.000 -0.049 0.000 0.829 6 D CB -0.434 40.353 40.800 -0.021 0.000 0.961 6 D HN 0.200 nan 8.370 nan 0.000 0.460 7 V N 0.893 120.738 119.914 -0.115 0.000 2.379 7 V HA -0.175 3.942 4.120 -0.006 0.000 0.245 7 V C 2.420 178.404 176.094 -0.184 0.000 1.044 7 V CA 1.743 63.966 62.300 -0.128 0.000 1.036 7 V CB -0.478 31.272 31.823 -0.122 0.000 0.664 7 V HN 0.223 nan 8.190 nan 0.000 0.453 8 T N -0.074 114.297 114.554 -0.304 0.000 2.737 8 T HA -0.158 4.189 4.350 -0.006 0.000 0.265 8 T C 1.950 176.555 174.700 -0.158 0.000 1.038 8 T CA 1.667 63.587 62.100 -0.300 0.000 1.144 8 T CB -0.256 68.332 68.868 -0.467 0.000 0.866 8 T HN 0.270 nan 8.240 nan 0.000 0.434 9 V N 1.263 121.102 119.914 -0.126 0.000 2.332 9 V HA -0.178 3.938 4.120 -0.006 0.000 0.248 9 V C 2.743 178.801 176.094 -0.060 0.000 1.055 9 V CA 1.852 64.107 62.300 -0.075 0.000 1.038 9 V CB -0.857 30.934 31.823 -0.054 0.000 0.651 9 V HN 0.441 nan 8.190 nan 0.000 0.450 10 S N 0.206 115.869 115.700 -0.062 0.000 2.368 10 S HA -0.195 4.271 4.470 -0.006 0.000 0.225 10 S C 1.895 176.468 174.600 -0.045 0.000 1.030 10 S CA 1.697 59.869 58.200 -0.047 0.000 0.999 10 S CB -0.415 62.759 63.200 -0.043 0.000 0.844 10 S HN 0.659 nan 8.310 nan 0.000 0.459 11 N N 0.814 119.480 118.700 -0.058 0.000 2.331 11 N HA -0.022 4.715 4.740 -0.006 0.000 0.180 11 N C 1.849 177.334 175.510 -0.042 0.000 1.019 11 N CA 1.046 54.067 53.050 -0.048 0.000 0.881 11 N CB -0.692 37.762 38.487 -0.055 0.000 0.972 11 N HN 0.424 nan 8.380 nan 0.000 0.435 12 S N 0.229 115.900 115.700 -0.048 0.000 2.383 12 S HA -0.094 4.372 4.470 -0.006 0.000 0.227 12 S C 1.749 176.331 174.600 -0.030 0.000 1.026 12 S CA 1.653 59.829 58.200 -0.039 0.000 0.981 12 S CB -0.401 62.773 63.200 -0.043 0.000 0.818 12 S HN 0.346 nan 8.310 nan 0.000 0.472 13 T N 2.082 116.618 114.554 -0.030 0.000 2.746 13 T HA -0.034 4.313 4.350 -0.006 0.000 0.267 13 T C 1.818 176.506 174.700 -0.020 0.000 1.039 13 T CA 1.368 63.454 62.100 -0.024 0.000 1.142 13 T CB -0.283 68.571 68.868 -0.023 0.000 0.866 13 T HN 0.483 nan 8.240 nan 0.000 0.444 14 K N 1.020 121.408 120.400 -0.020 0.000 2.057 14 K HA -0.062 4.255 4.320 -0.006 0.000 0.207 14 K C 2.424 179.016 176.600 -0.013 0.000 1.049 14 K CA 1.069 57.347 56.287 -0.015 0.000 0.931 14 K CB -0.135 32.356 32.500 -0.015 0.000 0.714 14 K HN 0.247 nan 8.250 nan 0.000 0.440 15 K N 0.963 121.353 120.400 -0.016 0.000 2.032 15 K HA -0.161 4.156 4.320 -0.006 0.000 0.209 15 K C 2.117 178.710 176.600 -0.012 0.000 1.048 15 K CA 1.429 57.708 56.287 -0.013 0.000 0.927 15 K CB -0.118 32.372 32.500 -0.016 0.000 0.712 15 K HN 0.142 nan 8.250 nan 0.000 0.441 16 A N 0.872 123.682 122.820 -0.016 0.000 1.930 16 A HA -0.094 4.222 4.320 -0.006 0.000 0.217 16 A C 2.064 179.640 177.584 -0.012 0.000 1.175 16 A CA 1.345 53.371 52.037 -0.018 0.000 0.627 16 A CB -0.501 18.486 19.000 -0.022 0.000 0.815 16 A HN 0.334 nan 8.150 nan 0.000 0.443 17 I N -1.213 119.351 120.570 -0.010 0.000 2.163 17 I HA -0.233 3.933 4.170 -0.006 0.000 0.240 17 I C 2.683 178.800 176.117 0.001 0.000 1.081 17 I CA 1.584 62.880 61.300 -0.006 0.000 1.353 17 I CB -0.357 37.638 38.000 -0.009 0.000 1.054 17 I HN 0.318 nan 8.210 nan 0.000 0.407 18 R N 1.058 121.559 120.500 0.001 0.000 2.094 18 R HA -0.235 4.101 4.340 -0.006 0.000 0.239 18 R C 2.185 178.495 176.300 0.017 0.000 1.137 18 R CA 2.087 58.192 56.100 0.007 0.000 0.943 18 R CB -0.142 30.161 30.300 0.005 0.000 0.850 18 R HN 0.389 nan 8.270 nan 0.000 0.433 19 E N -0.732 119.478 120.200 0.016 0.000 2.152 19 E HA -0.078 4.269 4.350 -0.006 0.000 0.192 19 E C 2.020 178.653 176.600 0.055 0.000 0.983 19 E CA 1.066 57.484 56.400 0.029 0.000 0.818 19 E CB 0.173 29.882 29.700 0.015 0.000 0.758 19 E HN 0.265 nan 8.360 nan 0.000 0.467 20 S N 1.119 116.839 115.700 0.034 0.000 2.368 20 S HA -0.118 4.349 4.470 -0.006 0.000 0.225 20 S C 1.651 176.307 174.600 0.093 0.000 1.030 20 S CA 0.984 59.213 58.200 0.049 0.000 0.999 20 S CB -0.169 63.036 63.200 0.009 0.000 0.844 20 S HN 0.248 nan 8.310 nan 0.000 0.459 21 N N 1.463 120.192 118.700 0.049 0.000 2.188 21 N HA -0.031 4.705 4.740 -0.006 0.000 0.184 21 N C 1.802 177.332 175.510 0.033 0.000 1.018 21 N CA 0.788 53.855 53.050 0.028 0.000 0.858 21 N CB -0.408 38.081 38.487 0.004 0.000 0.989 21 N HN 0.489 nan 8.380 nan 0.000 0.426 22 Q N -0.626 119.204 119.800 0.049 0.000 2.096 22 Q HA -0.195 4.142 4.340 -0.006 0.000 0.204 22 Q C 1.653 177.693 176.000 0.067 0.000 0.982 22 Q CA 1.381 57.212 55.803 0.046 0.000 0.850 22 Q CB -0.250 28.516 28.738 0.047 0.000 0.901 22 Q HN 0.491 nan 8.270 nan 0.000 0.422 23 Y N 0.995 121.294 120.300 -0.003 0.000 2.242 23 Y HA -0.208 4.346 4.550 0.007 0.000 0.291 23 Y C 2.266 178.187 175.900 0.034 0.000 1.137 23 Y CA 1.757 59.869 58.100 0.020 0.000 1.181 23 Y CB -0.170 38.295 38.460 0.009 0.000 0.989 23 Y HN -0.000 nan 8.280 nan 0.000 0.527 24 T N 0.099 114.707 114.554 0.090 0.000 2.746 24 T HA -0.161 4.185 4.350 -0.006 0.000 0.267 24 T C 1.302 175.955 174.700 -0.078 0.000 1.039 24 T CA 1.603 63.706 62.100 0.005 0.000 1.142 24 T CB -0.281 68.600 68.868 0.021 0.000 0.866 24 T HN 0.375 nan 8.240 nan 0.000 0.444 25 D N -0.061 120.267 120.400 -0.121 0.000 2.149 25 D HA -0.061 4.576 4.640 -0.006 0.000 0.201 25 D C 1.871 177.838 176.300 -0.554 0.000 0.972 25 D CA 1.016 54.836 54.000 -0.299 0.000 0.835 25 D CB -0.438 40.220 40.800 -0.236 0.000 0.966 25 D HN 0.458 nan 8.370 nan 0.000 0.476 26 H N 1.956 120.802 119.070 -0.372 0.000 2.267 26 H HA -0.090 4.458 4.556 -0.013 0.000 0.297 26 H C 1.790 176.995 175.328 -0.206 0.000 1.080 26 H CA 1.989 57.876 56.048 -0.269 0.000 1.278 26 H CB 0.210 29.844 29.762 -0.213 0.000 1.365 26 H HN -0.169 nan 8.280 nan 0.000 0.489 27 K N -0.132 120.094 120.400 -0.290 0.000 2.160 27 K HA -0.175 4.142 4.320 -0.006 0.000 0.206 27 K C 2.269 178.803 176.600 -0.110 0.000 1.047 27 K CA 1.279 57.412 56.287 -0.257 0.000 0.930 27 K CB -0.866 31.521 32.500 -0.188 0.000 0.720 27 K HN 0.354 nan 8.250 nan 0.000 0.450 28 F N 1.584 121.411 119.950 -0.206 0.000 2.163 28 F HA -0.102 4.419 4.527 -0.011 0.000 0.297 28 F C 2.119 177.924 175.800 0.008 0.000 1.094 28 F CA 1.368 59.316 58.000 -0.087 0.000 1.290 28 F CB -0.277 38.685 39.000 -0.063 0.000 1.017 28 F HN 0.169 nan 8.300 nan 0.000 0.483 29 H N -0.858 118.168 119.070 -0.072 0.000 2.421 29 H HA -0.130 4.425 4.556 -0.002 0.000 0.298 29 H C 2.051 177.245 175.328 -0.224 0.000 1.087 29 H CA 1.121 57.069 56.048 -0.166 0.000 1.330 29 H CB -0.027 29.699 29.762 -0.059 0.000 1.388 29 H HN 0.441 nan 8.280 nan 0.000 0.526 30 Q N 0.125 119.836 119.800 -0.149 0.000 2.083 30 Q HA -0.101 4.235 4.340 -0.006 0.000 0.198 30 Q C 2.127 178.035 176.000 -0.153 0.000 0.969 30 Q CA 0.679 56.371 55.803 -0.186 0.000 0.838 30 Q CB 0.092 28.661 28.738 -0.282 0.000 0.900 30 Q HN 0.265 nan 8.270 nan 0.000 0.436 31 L N 1.294 122.418 121.223 -0.166 0.000 2.072 31 L HA -0.120 4.216 4.340 -0.006 0.000 0.205 31 L C 1.767 178.524 176.870 -0.189 0.000 1.079 31 L CA 1.770 56.521 54.840 -0.148 0.000 0.752 31 L CB -0.314 41.679 42.059 -0.110 0.000 0.906 31 L HN 0.133 nan 8.230 nan 0.000 0.436 32 E N -0.624 119.395 120.200 -0.302 0.000 2.118 32 E HA -0.226 4.120 4.350 -0.006 0.000 0.195 32 E C 1.814 178.300 176.600 -0.189 0.000 0.992 32 E CA 1.283 57.492 56.400 -0.318 0.000 0.804 32 E CB -0.118 29.299 29.700 -0.471 0.000 0.741 32 E HN 0.516 nan 8.360 nan 0.000 0.458 33 N N 0.682 119.289 118.700 -0.154 0.000 2.166 33 N HA -0.128 4.608 4.740 -0.006 0.000 0.186 33 N C 1.606 177.064 175.510 -0.087 0.000 1.019 33 N CA 0.827 53.812 53.050 -0.107 0.000 0.856 33 N CB -0.213 38.222 38.487 -0.087 0.000 0.993 33 N HN 0.110 nan 8.380 nan 0.000 0.426 34 R N -0.008 120.439 120.500 -0.089 0.000 2.096 34 R HA -0.059 4.277 4.340 -0.006 0.000 0.235 34 R C 1.733 177.995 176.300 -0.063 0.000 1.127 34 R CA 0.757 56.816 56.100 -0.068 0.000 0.968 34 R CB -0.240 30.020 30.300 -0.067 0.000 0.861 34 R HN 0.135 nan 8.270 nan 0.000 0.440 35 L N 0.739 121.914 121.223 -0.079 0.000 2.162 35 L HA -0.061 4.275 4.340 -0.006 0.000 0.205 35 L C 1.312 178.145 176.870 -0.061 0.000 1.086 35 L CA 1.691 56.490 54.840 -0.070 0.000 0.778 35 L CB -0.323 41.682 42.059 -0.090 0.000 0.928 35 L HN -0.000 nan 8.230 nan 0.000 0.446 36 D N -0.069 120.288 120.400 -0.071 0.000 2.106 36 D HA -0.227 4.409 4.640 -0.006 0.000 0.191 36 D C 2.126 178.399 176.300 -0.045 0.000 0.997 36 D CA 1.368 55.333 54.000 -0.058 0.000 0.834 36 D CB -0.052 40.708 40.800 -0.066 0.000 0.956 36 D HN 0.275 nan 8.370 nan 0.000 0.448 37 K N -0.037 120.336 120.400 -0.044 0.000 2.020 37 K HA -0.138 4.179 4.320 -0.006 0.000 0.212 37 K C 2.364 178.947 176.600 -0.029 0.000 1.050 37 K CA 0.834 57.101 56.287 -0.034 0.000 0.929 37 K CB -0.364 32.117 32.500 -0.032 0.000 0.714 37 K HN 0.097 nan 8.250 nan 0.000 0.443 38 L N 0.946 122.151 121.223 -0.030 0.000 2.056 38 L HA -0.185 4.151 4.340 -0.006 0.000 0.207 38 L C 2.590 179.447 176.870 -0.022 0.000 1.078 38 L CA 1.331 56.156 54.840 -0.024 0.000 0.749 38 L CB -0.329 41.715 42.059 -0.024 0.000 0.901 38 L HN 0.277 nan 8.230 nan 0.000 0.433 39 E N 0.312 120.497 120.200 -0.025 0.000 2.097 39 E HA -0.335 4.012 4.350 -0.006 0.000 0.196 39 E C 2.181 178.769 176.600 -0.019 0.000 1.000 39 E CA 1.709 58.096 56.400 -0.022 0.000 0.804 39 E CB 0.005 29.690 29.700 -0.026 0.000 0.740 39 E HN 0.308 nan 8.360 nan 0.000 0.454 40 K N 0.226 120.613 120.400 -0.022 0.000 2.097 40 K HA -0.117 4.199 4.320 -0.006 0.000 0.205 40 K C 2.370 178.961 176.600 -0.016 0.000 1.050 40 K CA 1.114 57.390 56.287 -0.019 0.000 0.938 40 K CB -0.025 32.462 32.500 -0.021 0.000 0.718 40 K HN -0.005 nan 8.250 nan 0.000 0.442 41 R N 0.215 120.706 120.500 -0.016 0.000 2.115 41 R HA -0.054 4.282 4.340 -0.006 0.000 0.230 41 R C 1.965 178.258 176.300 -0.012 0.000 1.111 41 R CA 1.005 57.097 56.100 -0.013 0.000 0.976 41 R CB -0.016 30.275 30.300 -0.014 0.000 0.870 41 R HN 0.166 nan 8.270 nan 0.000 0.445 42 L N -0.166 121.050 121.223 -0.012 0.000 2.068 42 L HA -0.127 4.209 4.340 -0.006 0.000 0.204 42 L C 1.992 178.857 176.870 -0.009 0.000 1.076 42 L CA 0.537 55.371 54.840 -0.010 0.000 0.753 42 L CB -0.322 41.731 42.059 -0.010 0.000 0.910 42 L HN 0.141 nan 8.230 nan 0.000 0.439 43 L N 0.021 121.239 121.223 -0.010 0.000 2.042 43 L HA -0.247 4.089 4.340 -0.006 0.000 0.210 43 L C 2.474 179.339 176.870 -0.008 0.000 1.076 43 L CA 1.807 56.641 54.840 -0.009 0.000 0.749 43 L CB -0.738 41.316 42.059 -0.010 0.000 0.893 43 L HN 0.133 nan 8.230 nan 0.000 0.432 44 K N -0.623 119.771 120.400 -0.009 0.000 2.002 44 K HA -0.153 4.163 4.320 -0.006 0.000 0.209 44 K C 2.086 178.682 176.600 -0.007 0.000 1.048 44 K CA 1.333 57.616 56.287 -0.008 0.000 0.930 44 K CB -0.447 32.048 32.500 -0.009 0.000 0.714 44 K HN 0.172 nan 8.250 nan 0.000 0.438 45 L N 0.974 122.192 121.223 -0.007 0.000 2.083 45 L HA -0.192 4.145 4.340 -0.006 0.000 0.209 45 L C 2.293 179.160 176.870 -0.005 0.000 1.083 45 L CA 0.985 55.821 54.840 -0.006 0.000 0.752 45 L CB -0.349 41.706 42.059 -0.006 0.000 0.899 45 L HN 0.204 nan 8.230 nan 0.000 0.433 46 L N -0.821 120.398 121.223 -0.006 0.000 2.093 46 L HA -0.176 4.161 4.340 -0.006 0.000 0.208 46 L C 2.741 179.609 176.870 -0.004 0.000 1.085 46 L CA 1.174 56.011 54.840 -0.005 0.000 0.755 46 L CB -0.567 41.489 42.059 -0.005 0.000 0.904 46 L HN 0.269 nan 8.230 nan 0.000 0.435 47 A N -0.332 122.485 122.820 -0.005 0.000 1.935 47 A HA -0.130 4.186 4.320 -0.006 0.000 0.214 47 A C 2.477 180.058 177.584 -0.004 0.000 1.178 47 A CA 1.344 53.378 52.037 -0.004 0.000 0.640 47 A CB -0.423 18.574 19.000 -0.005 0.000 0.825 47 A HN 0.476 nan 8.150 nan 0.000 0.447 48 S N 0.513 116.210 115.700 -0.004 0.000 2.406 48 S HA -0.141 4.325 4.470 -0.006 0.000 0.228 48 S C 2.102 176.700 174.600 -0.004 0.000 1.020 48 S CA 1.617 59.815 58.200 -0.004 0.000 0.965 48 S CB -0.720 62.478 63.200 -0.004 0.000 0.798 48 S HN 0.820 nan 8.310 nan 0.000 0.488 49 S N 2.342 118.040 115.700 -0.004 0.000 2.395 49 S HA 0.276 4.742 4.470 -0.006 0.000 0.225 49 S C 2.119 176.717 174.600 -0.003 0.000 1.027 49 S CA 0.540 58.738 58.200 -0.003 0.000 0.965 49 S CB -0.855 62.343 63.200 -0.003 0.000 0.812 49 S HN 0.739 nan 8.310 nan 0.000 0.482 50 A N 1.914 124.732 122.820 -0.003 0.000 1.972 50 A HA 0.311 4.627 4.320 -0.006 0.000 0.219 50 A C 2.452 180.034 177.584 -0.003 0.000 1.169 50 A CA 1.651 53.686 52.037 -0.003 0.000 0.635 50 A CB -1.295 17.703 19.000 -0.003 0.000 0.810 50 A HN 0.848 nan 8.150 nan 0.000 0.446 51 A N -0.628 122.190 122.820 -0.003 0.000 1.929 51 A HA 0.112 4.429 4.320 -0.006 0.000 0.216 51 A C 2.079 179.662 177.584 -0.002 0.000 1.176 51 A CA 1.146 53.181 52.037 -0.003 0.000 0.628 51 A CB -0.449 18.549 19.000 -0.003 0.000 0.816 51 A HN 0.438 nan 8.150 nan 0.000 0.444 52 L N -0.073 121.149 121.223 -0.002 0.000 2.275 52 L HA -0.126 4.210 4.340 -0.006 0.000 0.215 52 L C 1.922 178.790 176.870 -0.002 0.000 1.119 52 L CA 0.683 55.521 54.840 -0.002 0.000 0.790 52 L CB -0.381 41.676 42.059 -0.002 0.000 0.919 52 L HN 0.425 nan 8.230 nan 0.000 0.443 53 N N -0.297 118.402 118.700 -0.002 0.000 2.331 53 N HA -0.105 4.632 4.740 -0.006 0.000 0.180 53 N C 1.966 177.475 175.510 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