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_B 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 0.000 175.329 175.328 0.001 0.000 0.993 -4 H CA 0.000 56.049 56.048 0.002 0.000 1.023 -4 H CB 0.000 29.763 29.762 0.001 0.000 1.292 -3 T N 1.196 115.860 114.554 0.183 0.000 2.833 -3 T HA -0.105 4.247 4.350 0.003 0.000 0.269 -3 T C 1.902 176.639 174.700 0.062 0.000 1.054 -3 T CA 1.240 63.389 62.100 0.082 0.000 1.135 -3 T CB -0.088 68.811 68.868 0.051 0.000 0.869 -3 T HN 0.141 nan 8.240 nan 0.000 0.466 -2 L N 0.582 121.848 121.223 0.071 0.000 2.456 -2 L HA 0.193 4.535 4.340 0.003 0.000 0.224 -2 L C 2.045 178.949 176.870 0.058 0.000 1.148 -2 L CA 1.492 56.362 54.840 0.050 0.000 0.825 -2 L CB -0.381 41.699 42.059 0.033 0.000 0.937 -2 L HN 0.059 nan 8.230 nan 0.000 0.450 -1 K N -2.059 118.384 120.400 0.071 0.000 2.202 -1 K HA -0.002 4.320 4.320 0.003 0.000 0.201 -1 K C 1.789 178.421 176.600 0.053 0.000 1.051 -1 K CA 1.161 57.483 56.287 0.057 0.000 0.977 -1 K CB 0.152 32.682 32.500 0.050 0.000 0.792 -1 K HN 0.277 nan 8.250 nan 0.000 0.469 0 T N 0.498 115.082 114.554 0.050 0.000 2.770 0 T HA -0.044 4.308 4.350 0.003 0.000 0.263 0 T C 1.917 176.661 174.700 0.073 0.000 1.039 0 T CA 1.137 63.267 62.100 0.050 0.000 1.142 0 T CB -0.282 68.601 68.868 0.024 0.000 0.868 0 T HN 0.268 nan 8.240 nan 0.000 0.435 1 A N 2.126 124.977 122.820 0.053 0.000 1.972 1 A HA -0.148 4.174 4.320 0.003 0.000 0.219 1 A C 2.153 179.807 177.584 0.117 0.000 1.169 1 A CA 1.645 53.726 52.037 0.073 0.000 0.635 1 A CB -0.825 18.196 19.000 0.035 0.000 0.810 1 A HN 0.613 nan 8.150 nan 0.000 0.446 2 N N -0.062 118.688 118.700 0.084 0.000 2.250 2 N HA -0.120 4.622 4.740 0.003 0.000 0.181 2 N C 1.978 177.530 175.510 0.070 0.000 1.017 2 N CA 1.227 54.319 53.050 0.070 0.000 0.866 2 N CB -0.093 38.422 38.487 0.047 0.000 0.985 2 N HN 0.641 nan 8.380 nan 0.000 0.429 3 S N 0.157 115.903 115.700 0.077 0.000 2.428 3 S HA -0.160 4.312 4.470 0.003 0.000 0.230 3 S C 1.874 176.524 174.600 0.084 0.000 1.014 3 S CA 0.441 58.679 58.200 0.063 0.000 0.957 3 S CB -0.610 62.625 63.200 0.058 0.000 0.784 3 S HN 0.419 nan 8.310 nan 0.000 0.499 4 Y N 2.967 123.269 120.300 0.003 0.000 2.133 4 Y HA -0.095 4.458 4.550 0.005 0.000 0.287 4 Y C 2.610 178.511 175.900 0.001 0.000 1.134 4 Y CA 2.041 60.142 58.100 0.002 0.000 1.133 4 Y CB -1.036 37.426 38.460 0.003 0.000 0.987 4 Y HN 0.252 nan 8.280 nan 0.000 0.502 5 T N 0.574 115.190 114.554 0.103 0.000 2.737 5 T HA -0.195 4.157 4.350 0.003 0.000 0.269 5 T C 1.295 175.959 174.700 -0.060 0.000 1.040 5 T CA 1.702 63.805 62.100 0.005 0.000 1.142 5 T CB -0.358 68.545 68.868 0.058 0.000 0.861 5 T HN 0.442 nan 8.240 nan 0.000 0.456 6 D N 0.689 121.067 120.400 -0.037 0.000 2.149 6 D HA -0.027 4.615 4.640 0.003 0.000 0.201 6 D C 2.310 178.564 176.300 -0.076 0.000 0.972 6 D CA 0.636 54.611 54.000 -0.042 0.000 0.835 6 D CB -0.452 40.337 40.800 -0.018 0.000 0.966 6 D HN 0.265 nan 8.370 nan 0.000 0.476 7 V N 1.636 121.485 119.914 -0.108 0.000 2.270 7 V HA -0.227 3.895 4.120 0.003 0.000 0.245 7 V C 2.839 178.828 176.094 -0.174 0.000 1.043 7 V CA 2.267 64.490 62.300 -0.128 0.000 1.014 7 V CB -1.259 30.489 31.823 -0.125 0.000 0.645 7 V HN 0.342 nan 8.190 nan 0.000 0.447 8 T N -1.555 112.826 114.554 -0.289 0.000 2.788 8 T HA -0.158 4.194 4.350 0.003 0.000 0.268 8 T C 1.819 176.431 174.700 -0.147 0.000 1.044 8 T CA 1.670 63.609 62.100 -0.268 0.000 1.139 8 T CB -0.585 68.030 68.868 -0.421 0.000 0.867 8 T HN 0.222 nan 8.240 nan 0.000 0.454 9 V N 1.418 121.262 119.914 -0.117 0.000 2.270 9 V HA -0.158 3.964 4.120 0.003 0.000 0.245 9 V C 3.037 179.095 176.094 -0.060 0.000 1.043 9 V CA 1.920 64.178 62.300 -0.070 0.000 1.014 9 V CB -1.147 30.647 31.823 -0.049 0.000 0.645 9 V HN 0.620 nan 8.190 nan 0.000 0.447 10 S N 0.631 116.294 115.700 -0.061 0.000 2.378 10 S HA -0.314 4.158 4.470 0.003 0.000 0.229 10 S C 1.911 176.480 174.600 -0.050 0.000 1.052 10 S CA 2.374 60.544 58.200 -0.050 0.000 1.084 10 S CB -0.550 62.622 63.200 -0.048 0.000 0.950 10 S HN 0.664 nan 8.310 nan 0.000 0.440 11 N N 0.575 119.237 118.700 -0.063 0.000 2.309 11 N HA -0.028 4.714 4.740 0.003 0.000 0.182 11 N C 1.893 177.375 175.510 -0.046 0.000 1.018 11 N CA 1.127 54.145 53.050 -0.054 0.000 0.876 11 N CB -0.662 37.788 38.487 -0.062 0.000 0.972 11 N HN 0.506 nan 8.380 nan 0.000 0.434 12 S N -0.045 115.625 115.700 -0.050 0.000 2.348 12 S HA -0.059 4.413 4.470 0.003 0.000 0.219 12 S C 1.860 176.438 174.600 -0.036 0.000 1.033 12 S CA 1.478 59.652 58.200 -0.043 0.000 0.974 12 S CB -0.516 62.657 63.200 -0.045 0.000 0.868 12 S HN 0.275 nan 8.310 nan 0.000 0.459 13 T N 2.573 117.106 114.554 -0.036 0.000 2.665 13 T HA -0.130 4.222 4.350 0.003 0.000 0.268 13 T C 1.812 176.495 174.700 -0.029 0.000 1.035 13 T CA 1.755 63.837 62.100 -0.030 0.000 1.151 13 T CB -0.385 68.466 68.868 -0.028 0.000 0.862 13 T HN 0.477 nan 8.240 nan 0.000 0.438 14 K N 0.849 121.231 120.400 -0.029 0.000 2.057 14 K HA -0.105 4.217 4.320 0.003 0.000 0.207 14 K C 2.430 179.014 176.600 -0.026 0.000 1.049 14 K CA 1.257 57.529 56.287 -0.026 0.000 0.931 14 K CB -0.163 32.322 32.500 -0.025 0.000 0.714 14 K HN 0.318 nan 8.250 nan 0.000 0.440 15 K N 1.105 121.488 120.400 -0.027 0.000 2.057 15 K HA -0.135 4.187 4.320 0.003 0.000 0.207 15 K C 2.153 178.736 176.600 -0.028 0.000 1.049 15 K CA 1.322 57.594 56.287 -0.026 0.000 0.931 15 K CB -0.122 32.362 32.500 -0.027 0.000 0.714 15 K HN 0.112 nan 8.250 nan 0.000 0.440 16 A N 1.347 124.148 122.820 -0.031 0.000 1.877 16 A HA -0.113 4.209 4.320 0.003 0.000 0.216 16 A C 2.140 179.704 177.584 -0.034 0.000 1.186 16 A CA 1.537 53.553 52.037 -0.034 0.000 0.620 16 A CB -0.603 18.376 19.000 -0.035 0.000 0.822 16 A HN 0.374 nan 8.150 nan 0.000 0.443 17 I N -1.016 119.536 120.570 -0.029 0.000 2.286 17 I HA -0.249 3.923 4.170 0.003 0.000 0.248 17 I C 2.710 178.811 176.117 -0.027 0.000 1.115 17 I CA 1.653 62.937 61.300 -0.027 0.000 1.392 17 I CB -0.183 37.803 38.000 -0.024 0.000 1.065 17 I HN 0.389 nan 8.210 nan 0.000 0.418 18 R N 0.899 121.383 120.500 -0.027 0.000 2.057 18 R HA -0.149 4.193 4.340 0.003 0.000 0.229 18 R C 2.174 178.455 176.300 -0.031 0.000 1.136 18 R CA 1.430 57.514 56.100 -0.026 0.000 0.952 18 R CB -0.130 30.156 30.300 -0.022 0.000 0.848 18 R HN 0.300 nan 8.270 nan 0.000 0.430 19 E N -0.054 120.126 120.200 -0.032 0.000 2.085 19 E HA -0.171 4.181 4.350 0.003 0.000 0.194 19 E C 1.999 178.580 176.600 -0.031 0.000 0.994 19 E CA 1.796 58.174 56.400 -0.036 0.000 0.801 19 E CB 0.031 29.710 29.700 -0.034 0.000 0.743 19 E HN 0.328 nan 8.360 nan 0.000 0.453 20 S N 1.035 116.717 115.700 -0.030 0.000 2.368 20 S HA -0.102 4.370 4.470 0.003 0.000 0.224 20 S C 1.617 176.231 174.600 0.023 0.000 1.029 20 S CA 0.885 59.075 58.200 -0.016 0.000 0.988 20 S CB -0.203 62.975 63.200 -0.036 0.000 0.838 20 S HN 0.236 nan 8.310 nan 0.000 0.462 21 N N 1.687 120.381 118.700 -0.010 0.000 2.223 21 N HA -0.061 4.681 4.740 0.003 0.000 0.185 21 N C 1.743 177.223 175.510 -0.049 0.000 1.016 21 N CA 0.827 53.865 53.050 -0.021 0.000 0.863 21 N CB -0.378 38.090 38.487 -0.032 0.000 0.983 21 N HN 0.502 nan 8.380 nan 0.000 0.429 22 Q N -0.808 118.941 119.800 -0.085 0.000 2.124 22 Q HA -0.168 4.174 4.340 0.003 0.000 0.202 22 Q C 1.573 177.338 176.000 -0.392 0.000 0.977 22 Q CA 1.201 56.869 55.803 -0.225 0.000 0.850 22 Q CB -0.199 28.400 28.738 -0.232 0.000 0.901 22 Q HN 0.466 nan 8.270 nan 0.000 0.429 23 Y N 1.076 121.195 120.300 -0.303 0.000 2.114 23 Y HA -0.270 4.278 4.550 -0.004 0.000 0.284 23 Y C 2.396 178.232 175.900 -0.106 0.000 1.143 23 Y CA 2.029 59.996 58.100 -0.221 0.000 1.135 23 Y CB -0.447 37.943 38.460 -0.116 0.000 0.980 23 Y HN 0.014 nan 8.280 nan 0.000 0.499 24 T N 0.169 114.766 114.554 0.071 0.000 2.720 24 T HA -0.211 4.141 4.350 0.003 0.000 0.268 24 T C 1.419 176.134 174.700 0.024 0.000 1.037 24 T CA 1.635 63.761 62.100 0.042 0.000 1.144 24 T CB -0.449 68.448 68.868 0.049 0.000 0.864 24 T HN 0.354 nan 8.240 nan 0.000 0.444 25 D N 0.339 120.727 120.400 -0.019 0.000 2.123 25 D HA -0.082 4.560 4.640 0.003 0.000 0.196 25 D C 2.024 178.348 176.300 0.040 0.000 0.992 25 D CA 1.152 55.163 54.000 0.019 0.000 0.833 25 D CB -0.321 40.453 40.800 -0.044 0.000 0.954 25 D HN 0.619 nan 8.370 nan 0.000 0.455 26 H N 0.067 119.022 119.070 -0.191 0.000 2.326 26 H HA 0.007 4.564 4.556 0.002 0.000 0.301 26 H C 2.024 177.289 175.328 -0.105 0.000 1.081 26 H CA 0.657 56.580 56.048 -0.208 0.000 1.334 26 H CB 0.379 30.015 29.762 -0.209 0.000 1.385 26 H HN -0.025 nan 8.280 nan 0.000 0.504 27 K N 0.814 121.202 120.400 -0.020 0.000 2.147 27 K HA -0.150 4.172 4.320 0.003 0.000 0.205 27 K C 2.024 178.690 176.600 0.110 0.000 1.049 27 K CA 0.821 57.094 56.287 -0.024 0.000 0.936 27 K CB -0.532 31.893 32.500 -0.126 0.000 0.722 27 K HN 0.257 nan 8.250 nan 0.000 0.446 28 F N 1.661 121.636 119.950 0.041 0.000 2.113 28 F HA -0.183 4.351 4.527 0.012 0.000 0.297 28 F C 2.381 178.275 175.800 0.157 0.000 1.103 28 F CA 1.485 59.544 58.000 0.098 0.000 1.248 28 F CB -0.186 38.895 39.000 0.134 0.000 0.999 28 F HN 0.154 nan 8.300 nan 0.000 0.475 29 H N -0.238 118.883 119.070 0.086 0.000 2.289 29 H HA -0.232 4.323 4.556 -0.002 0.000 0.296 29 H C 2.280 177.538 175.328 -0.116 0.000 1.091 29 H CA 1.742 57.762 56.048 -0.047 0.000 1.274 29 H CB -0.420 29.361 29.762 0.033 0.000 1.364 29 H HN 0.441 nan 8.280 nan 0.000 0.490 30 Q N 0.076 119.916 119.800 0.066 0.000 2.077 30 Q HA -0.189 4.153 4.340 0.003 0.000 0.206 30 Q C 2.440 178.404 176.000 -0.060 0.000 0.989 30 Q CA 1.452 57.251 55.803 -0.008 0.000 0.853 30 Q CB -0.098 28.633 28.738 -0.011 0.000 0.907 30 Q HN 0.256 nan 8.270 nan 0.000 0.418 31 L N 0.744 121.911 121.223 -0.093 0.000 2.179 31 L HA -0.086 4.256 4.340 0.003 0.000 0.208 31 L C 1.805 178.557 176.870 -0.198 0.000 1.096 31 L CA 1.570 56.335 54.840 -0.125 0.000 0.779 31 L CB -0.162 41.838 42.059 -0.099 0.000 0.922 31 L HN 0.124 nan 8.230 nan 0.000 0.443 32 E N -0.505 119.500 120.200 -0.326 0.000 2.085 32 E HA -0.229 4.123 4.350 0.003 0.000 0.194 32 E C 1.782 178.261 176.600 -0.203 0.000 0.994 32 E CA 1.201 57.390 56.400 -0.352 0.000 0.801 32 E CB -0.070 29.329 29.700 -0.501 0.000 0.743 32 E HN 0.519 nan 8.360 nan 0.000 0.453 33 N N 0.652 119.259 118.700 -0.155 0.000 2.069 33 N HA -0.180 4.562 4.740 0.003 0.000 0.191 33 N C 1.704 177.166 175.510 -0.081 0.000 1.031 33 N CA 1.010 54.000 53.050 -0.100 0.000 0.852 33 N CB -0.270 38.176 38.487 -0.069 0.000 1.018 33 N HN 0.084 nan 8.380 nan 0.000 0.423 34 R N -0.129 120.324 120.500 -0.078 0.000 2.115 34 R HA 0.002 4.344 4.340 0.003 0.000 0.230 34 R C 1.599 177.862 176.300 -0.061 0.000 1.111 34 R CA 0.582 56.646 56.100 -0.060 0.000 0.976 34 R CB -0.064 30.204 30.300 -0.053 0.000 0.870 34 R HN 0.077 nan 8.270 nan 0.000 0.445 35 L N 1.098 122.272 121.223 -0.081 0.000 2.027 35 L HA -0.157 4.185 4.340 0.003 0.000 0.206 35 L C 1.713 178.544 176.870 -0.065 0.000 1.074 35 L CA 1.766 56.562 54.840 -0.074 0.000 0.745 35 L CB -0.949 41.050 42.059 -0.099 0.000 0.898 35 L HN 0.140 nan 8.230 nan 0.000 0.433 36 D N -0.098 120.257 120.400 -0.075 0.000 2.103 36 D HA -0.217 4.425 4.640 0.003 0.000 0.190 36 D C 2.102 178.374 176.300 -0.046 0.000 0.997 36 D CA 1.283 55.246 54.000 -0.062 0.000 0.833 36 D CB 0.004 40.763 40.800 -0.069 0.000 0.961 36 D HN 0.298 nan 8.370 nan 0.000 0.447 37 K N 0.387 120.761 120.400 -0.044 0.000 2.034 37 K HA -0.179 4.143 4.320 0.003 0.000 0.214 37 K C 2.464 179.046 176.600 -0.029 0.000 1.051 37 K CA 0.920 57.186 56.287 -0.034 0.000 0.931 37 K CB -0.479 32.002 32.500 -0.033 0.000 0.715 37 K HN 0.129 nan 8.250 nan 0.000 0.446 38 L N 0.884 122.089 121.223 -0.031 0.000 2.042 38 L HA -0.242 4.100 4.340 0.003 0.000 0.210 38 L C 2.673 179.529 176.870 -0.024 0.000 1.076 38 L CA 1.387 56.211 54.840 -0.026 0.000 0.749 38 L CB -0.337 41.706 42.059 -0.026 0.000 0.893 38 L HN 0.273 nan 8.230 nan 0.000 0.432 39 E N 0.535 120.718 120.200 -0.028 0.000 2.049 39 E HA -0.314 4.038 4.350 0.003 0.000 0.198 39 E C 2.157 178.745 176.600 -0.021 0.000 1.007 39 E CA 1.862 58.247 56.400 -0.025 0.000 0.809 39 E CB -0.071 29.612 29.700 -0.029 0.000 0.749 39 E HN 0.215 nan 8.360 nan 0.000 0.450 40 K N 0.083 120.469 120.400 -0.023 0.000 2.009 40 K HA -0.209 4.113 4.320 0.003 0.000 0.210 40 K C 2.487 179.077 176.600 -0.016 0.000 1.049 40 K CA 1.722 57.998 56.287 -0.019 0.000 0.929 40 K CB -0.179 32.308 32.500 -0.021 0.000 0.714 40 K HN 0.031 nan 8.250 nan 0.000 0.440 41 R N 0.569 121.059 120.500 -0.016 0.000 2.073 41 R HA -0.115 4.227 4.340 0.003 0.000 0.234 41 R C 2.384 178.676 176.300 -0.012 0.000 1.134 41 R CA 1.458 57.549 56.100 -0.014 0.000 0.952 41 R CB -0.349 29.943 30.300 -0.014 0.000 0.850 41 R HN 0.229 nan 8.270 nan 0.000 0.433 42 L N 0.708 121.924 121.223 -0.013 0.000 2.013 42 L HA -0.263 4.079 4.340 0.003 0.000 0.212 42 L C 2.344 179.208 176.870 -0.010 0.000 1.073 42 L CA 1.059 55.892 54.840 -0.011 0.000 0.753 42 L CB -0.413 41.639 42.059 -0.012 0.000 0.890 42 L HN 0.225 nan 8.230 nan 0.000 0.432 43 L N -0.327 120.890 121.223 -0.011 0.000 2.012 43 L HA -0.238 4.104 4.340 0.003 0.000 0.210 43 L C 2.456 179.321 176.870 -0.009 0.000 1.073 43 L CA 1.715 56.549 54.840 -0.010 0.000 0.748 43 L CB -0.919 41.134 42.059 -0.011 0.000 0.891 43 L HN 0.149 nan 8.230 nan 0.000 0.431 44 K N -0.657 119.737 120.400 -0.009 0.000 2.063 44 K HA -0.169 4.153 4.320 0.003 0.000 0.208 44 K C 2.128 178.724 176.600 -0.007 0.000 1.048 44 K CA 1.280 57.562 56.287 -0.008 0.000 0.928 44 K CB -0.317 32.178 32.500 -0.009 0.000 0.713 44 K HN 0.250 nan 8.250 nan 0.000 0.442 45 L N 0.537 121.755 121.223 -0.008 0.000 2.179 45 L HA -0.105 4.237 4.340 0.003 0.000 0.208 45 L C 2.166 179.032 176.870 -0.006 0.000 1.096 45 L CA 0.514 55.350 54.840 -0.007 0.000 0.779 45 L CB -0.104 41.951 42.059 -0.007 0.000 0.922 45 L HN 0.154 nan 8.230 nan 0.000 0.443 46 L N -0.691 120.529 121.223 -0.006 0.000 2.093 46 L HA -0.163 4.179 4.340 0.003 0.000 0.208 46 L C 2.772 179.639 176.870 -0.005 0.000 1.085 46 L CA 1.103 55.940 54.840 -0.005 0.000 0.755 46 L CB -0.546 41.510 42.059 -0.006 0.000 0.904 46 L HN 0.223 nan 8.230 nan 0.000 0.435 47 A N -0.113 122.704 122.820 -0.005 0.000 1.873 47 A HA -0.192 4.130 4.320 0.003 0.000 0.215 47 A C 2.517 180.099 177.584 -0.004 0.000 1.186 47 A CA 1.890 53.924 52.037 -0.005 0.000 0.616 47 A CB -0.694 18.302 19.000 -0.005 0.000 0.823 47 A HN 0.489 nan 8.150 nan 0.000 0.442 48 S N 0.672 116.369 115.700 -0.005 0.000 2.345 48 S HA -0.202 4.270 4.470 0.003 0.000 0.220 48 S C 2.250 176.848 174.600 -0.004 0.000 1.031 48 S CA 1.799 59.996 58.200 -0.004 0.000 0.996 48 S CB -1.142 62.056 63.200 -0.005 0.000 0.882 48 S HN 0.982 nan 8.310 nan 0.000 0.445 49 S N 3.349 119.047 115.700 -0.004 0.000 2.370 49 S HA -0.084 4.388 4.470 0.003 0.000 0.226 49 S C 2.116 176.715 174.600 -0.003 0.000 1.033 49 S CA 1.262 59.459 58.200 -0.003 0.000 1.011 49 S CB -1.112 62.085 63.200 -0.004 0.000 0.852 49 S HN 0.795 nan 8.310 nan 0.000 0.457 50 A N 2.276 125.094 122.820 -0.003 0.000 1.877 50 A HA 0.273 4.595 4.320 0.003 0.000 0.216 50 A C 2.646 180.229 177.584 -0.003 0.000 1.186 50 A CA 2.059 54.094 52.037 -0.003 0.000 0.620 50 A CB -1.659 17.339 19.000 -0.003 0.000 0.822 50 A HN 1.042 nan 8.150 nan 0.000 0.443 51 A N -0.570 122.248 122.820 -0.003 0.000 1.940 51 A HA -0.082 4.240 4.320 0.003 0.000 0.219 51 A C 2.215 179.798 177.584 -0.003 0.000 1.176 51 A CA 1.528 53.563 52.037 -0.003 0.000 0.631 51 A CB -0.598 18.400 19.000 -0.003 0.000 0.814 51 A HN 0.508 nan 8.150 nan 0.000 0.446 52 L N -0.455 120.766 121.223 -0.003 0.000 2.083 52 L HA -0.192 4.150 4.340 0.003 0.000 0.209 52 L C 2.367 179.236 176.870 -0.002 0.000 1.083 52 L CA 1.262 56.101 54.840 -0.002 0.000 0.752 52 L CB -0.411 41.646 42.059 -0.003 0.000 0.899 52 L HN 0.466 nan 8.230 nan 0.000 0.433 53 N N -0.153 118.546 118.700 -0.002 0.000 2.080 53 N HA -0.171 4.571 4.740 0.003 0.000 0.189 53 N C 2.005 177.514 175.510 -0.002 0.000 1.036 53 N CA 1.688 54.737 53.050 -0.002 0.000 0.846 53 N CB -0.224 38.261 38.487 -0.002 0.000 1.015 53 N HN 0.393 nan 8.380 nan 0.000 0.423 54 S N 1.453 117.152 115.700 -0.002 0.000 2.399 54 S HA -0.010 4.462 4.470 0.003 0.000 0.231 54 S C 2.167 176.766 174.600 -0.002 0.000 1.022 54 S CA 0.845 59.044 58.200 -0.002 0.000 0.983 54 S CB -0.458 62.741 63.200 -0.002 0.000 0.803 54 S HN 0.142 nan 8.310 nan 0.000 0.480 55 L N -0.090 121.132 121.223 -0.002 0.000 2.201 55 L HA 0.111 4.453 4.340 0.003 0.000 0.212 55 L C 1.494 178.363 176.870 -0.002 0.000 1.105 55 L CA 0.985 55.824 54.840 -0.002 0.000 0.775 55 L CB -0.583 41.475 42.059 -0.002 0.000 0.913 55 L HN 0.552 nan 8.230 nan 0.000 0.440 56 F N 0.000 119.949 119.950 -0.002 0.000 2.286 56 F HA 0.000 4.529 4.527 0.003 0.000 0.279 56 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 56 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 56 F HN 0.000 nan 8.300 nan 0.000 0.574