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_C DATA FIRST_RESID -4 DATA SEQUENCE HTLKTANSYT DVTVSNSTKK AIRESNQYTD HKFHQLENRL DKLEKRLLKL DATA SEQUENCE LASSAALNS 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 0.000 175.328 175.328 0.001 0.000 0.993 -4 H CA 0.000 56.049 56.048 0.001 0.000 1.023 -4 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 -3 T N 0.916 115.469 114.554 -0.001 0.000 2.732 -3 T HA 0.040 3.815 4.350 -0.959 0.000 0.261 -3 T C 2.214 176.916 174.700 0.003 0.000 1.040 -3 T CA 1.374 63.472 62.100 -0.004 0.000 1.145 -3 T CB -0.448 68.416 68.868 -0.007 0.000 0.866 -3 T HN 0.405 nan 8.240 nan 0.000 0.427 -2 L N 1.067 122.293 121.223 0.006 0.000 2.013 -2 L HA -0.190 3.575 4.340 -0.959 0.000 0.212 -2 L C 2.614 179.494 176.870 0.017 0.000 1.073 -2 L CA 1.876 56.722 54.840 0.011 0.000 0.753 -2 L CB -0.423 41.641 42.059 0.009 0.000 0.890 -2 L HN 0.276 nan 8.230 nan 0.000 0.432 -1 K N -0.925 119.483 120.400 0.015 0.000 2.063 -1 K HA -0.193 3.552 4.320 -0.959 0.000 0.208 -1 K C 1.798 178.415 176.600 0.028 0.000 1.048 -1 K CA 2.138 58.437 56.287 0.019 0.000 0.928 -1 K CB -0.050 32.459 32.500 0.014 0.000 0.713 -1 K HN 0.327 nan 8.250 nan 0.000 0.442 0 T N 0.670 115.238 114.554 0.022 0.000 2.777 0 T HA -0.099 3.676 4.350 -0.959 0.000 0.266 0 T C 1.854 176.585 174.700 0.053 0.000 1.040 0 T CA 1.171 63.287 62.100 0.027 0.000 1.141 0 T CB -0.338 68.530 68.868 -0.000 0.000 0.868 0 T HN 0.416 nan 8.240 nan 0.000 0.444 1 A N 2.988 125.834 122.820 0.043 0.000 1.834 1 A HA -0.202 3.543 4.320 -0.959 0.000 0.216 1 A C 2.253 179.906 177.584 0.114 0.000 1.203 1 A CA 1.751 53.834 52.037 0.077 0.000 0.621 1 A CB -0.959 18.070 19.000 0.048 0.000 0.841 1 A HN 0.405 nan 8.150 nan 0.000 0.446 2 N N 0.565 119.306 118.700 0.068 0.000 2.096 2 N HA -0.201 3.963 4.740 -0.959 0.000 0.195 2 N C 2.012 177.556 175.510 0.057 0.000 1.017 2 N CA 2.161 55.243 53.050 0.053 0.000 0.870 2 N CB -0.625 37.881 38.487 0.032 0.000 1.024 2 N HN 0.680 nan 8.380 nan 0.000 0.434 3 S N -0.758 114.983 115.700 0.070 0.000 2.461 3 S HA -0.069 3.826 4.470 -0.959 0.000 0.228 3 S C 2.000 176.657 174.600 0.094 0.000 1.005 3 S CA 0.056 58.293 58.200 0.062 0.000 0.942 3 S CB -0.477 62.754 63.200 0.051 0.000 0.776 3 S HN 0.391 nan 8.310 nan 0.000 0.514 4 Y N 3.282 123.581 120.300 -0.001 0.000 2.114 4 Y HA -0.111 3.865 4.550 -0.957 0.000 0.284 4 Y C 2.525 178.424 175.900 -0.002 0.000 1.143 4 Y CA 2.082 60.181 58.100 -0.002 0.000 1.135 4 Y CB -1.127 37.332 38.460 -0.002 0.000 0.980 4 Y HN 0.315 nan 8.280 nan 0.000 0.499 5 T N 0.524 115.081 114.554 0.006 0.000 2.597 5 T HA -0.251 3.523 4.350 -0.959 0.000 0.267 5 T C 1.404 176.050 174.700 -0.091 0.000 1.053 5 T CA 1.787 63.849 62.100 -0.064 0.000 1.165 5 T CB -0.585 68.287 68.868 0.007 0.000 0.863 5 T HN 0.379 nan 8.240 nan 0.000 0.427 6 D N 0.977 121.350 120.400 -0.046 0.000 2.103 6 D HA -0.100 3.965 4.640 -0.959 0.000 0.190 6 D C 2.428 178.686 176.300 -0.071 0.000 0.997 6 D CA 1.187 55.160 54.000 -0.045 0.000 0.833 6 D CB -0.932 39.856 40.800 -0.019 0.000 0.961 6 D HN 0.301 nan 8.370 nan 0.000 0.447 7 V N 1.346 121.212 119.914 -0.080 0.000 2.231 7 V HA -0.295 3.250 4.120 -0.959 0.000 0.248 7 V C 2.741 178.745 176.094 -0.150 0.000 1.054 7 V CA 2.691 64.934 62.300 -0.095 0.000 1.015 7 V CB -1.736 30.047 31.823 -0.066 0.000 0.638 7 V HN 0.349 nan 8.190 nan 0.000 0.444 8 T N -1.409 112.980 114.554 -0.275 0.000 2.788 8 T HA -0.141 3.634 4.350 -0.959 0.000 0.268 8 T C 1.828 176.426 174.700 -0.170 0.000 1.044 8 T CA 1.579 63.505 62.100 -0.290 0.000 1.139 8 T CB -0.630 67.927 68.868 -0.518 0.000 0.867 8 T HN 0.238 nan 8.240 nan 0.000 0.454 9 V N 1.751 121.579 119.914 -0.142 0.000 2.237 9 V HA -0.183 3.362 4.120 -0.959 0.000 0.245 9 V C 3.046 179.101 176.094 -0.065 0.000 1.046 9 V CA 2.093 64.341 62.300 -0.086 0.000 1.007 9 V CB -1.158 30.625 31.823 -0.066 0.000 0.638 9 V HN 0.646 nan 8.190 nan 0.000 0.445 10 S N 0.226 115.890 115.700 -0.061 0.000 2.392 10 S HA -0.288 3.607 4.470 -0.959 0.000 0.232 10 S C 1.865 176.439 174.600 -0.044 0.000 1.041 10 S CA 2.209 60.382 58.200 -0.045 0.000 1.026 10 S CB -0.490 62.686 63.200 -0.040 0.000 0.845 10 S HN 0.655 nan 8.310 nan 0.000 0.465 11 N N 0.648 119.315 118.700 -0.056 0.000 2.300 11 N HA 0.009 4.174 4.740 -0.959 0.000 0.179 11 N C 2.053 177.539 175.510 -0.041 0.000 1.016 11 N CA 1.404 54.427 53.050 -0.046 0.000 0.876 11 N CB -0.522 37.933 38.487 -0.054 0.000 0.979 11 N HN 0.692 nan 8.380 nan 0.000 0.432 12 S N -0.439 115.232 115.700 -0.048 0.000 2.371 12 S HA -0.054 3.841 4.470 -0.959 0.000 0.224 12 S C 1.963 176.545 174.600 -0.030 0.000 1.029 12 S CA 1.312 59.489 58.200 -0.039 0.000 0.978 12 S CB -0.862 62.311 63.200 -0.045 0.000 0.833 12 S HN 0.148 nan 8.310 nan 0.000 0.466 13 T N 2.733 117.269 114.554 -0.030 0.000 2.699 13 T HA -0.101 3.674 4.350 -0.959 0.000 0.268 13 T C 1.755 176.444 174.700 -0.019 0.000 1.036 13 T CA 1.763 63.849 62.100 -0.023 0.000 1.147 13 T CB -0.366 68.489 68.868 -0.023 0.000 0.862 13 T HN 0.531 nan 8.240 nan 0.000 0.446 14 K N 0.812 121.199 120.400 -0.021 0.000 2.097 14 K HA -0.075 3.669 4.320 -0.959 0.000 0.206 14 K C 2.414 179.005 176.600 -0.014 0.000 1.049 14 K CA 1.062 57.339 56.287 -0.017 0.000 0.933 14 K CB -0.108 32.381 32.500 -0.017 0.000 0.717 14 K HN 0.304 nan 8.250 nan 0.000 0.442 15 K N 1.082 121.472 120.400 -0.016 0.000 2.076 15 K HA -0.050 3.695 4.320 -0.959 0.000 0.204 15 K C 2.204 178.797 176.600 -0.011 0.000 1.051 15 K CA 0.968 57.248 56.287 -0.013 0.000 0.949 15 K CB -0.074 32.417 32.500 -0.015 0.000 0.726 15 K HN 0.069 nan 8.250 nan 0.000 0.443 16 A N 1.762 124.574 122.820 -0.014 0.000 1.873 16 A HA -0.200 3.545 4.320 -0.959 0.000 0.218 16 A C 2.114 179.694 177.584 -0.007 0.000 1.193 16 A CA 1.934 53.962 52.037 -0.014 0.000 0.629 16 A CB -0.732 18.258 19.000 -0.017 0.000 0.826 16 A HN 0.384 nan 8.150 nan 0.000 0.447 17 I N -1.349 119.217 120.570 -0.007 0.000 2.286 17 I HA -0.191 3.404 4.170 -0.959 0.000 0.245 17 I C 2.726 178.844 176.117 0.002 0.000 1.104 17 I CA 1.476 62.774 61.300 -0.003 0.000 1.397 17 I CB -0.341 37.654 38.000 -0.007 0.000 1.072 17 I HN 0.396 nan 8.210 nan 0.000 0.417 18 R N 1.393 121.893 120.500 -0.000 0.000 2.075 18 R HA -0.165 3.600 4.340 -0.959 0.000 0.232 18 R C 2.019 178.327 176.300 0.014 0.000 1.126 18 R CA 1.559 57.661 56.100 0.003 0.000 0.963 18 R CB -0.090 30.209 30.300 -0.000 0.000 0.858 18 R HN 0.410 nan 8.270 nan 0.000 0.435 19 E N 0.125 120.334 120.200 0.014 0.000 2.028 19 E HA -0.127 3.648 4.350 -0.959 0.000 0.191 19 E C 2.148 178.781 176.600 0.055 0.000 0.988 19 E CA 1.545 57.961 56.400 0.026 0.000 0.799 19 E CB -0.111 29.595 29.700 0.009 0.000 0.755 19 E HN 0.275 nan 8.360 nan 0.000 0.447 20 S N 1.391 117.115 115.700 0.040 0.000 2.365 20 S HA -0.176 3.719 4.470 -0.959 0.000 0.225 20 S C 1.747 176.411 174.600 0.107 0.000 1.039 20 S CA 1.369 59.610 58.200 0.069 0.000 1.033 20 S CB -0.374 62.846 63.200 0.033 0.000 0.887 20 S HN 0.219 nan 8.310 nan 0.000 0.447 21 N N 1.297 120.029 118.700 0.052 0.000 2.094 21 N HA -0.154 4.011 4.740 -0.959 0.000 0.191 21 N C 1.751 177.276 175.510 0.024 0.000 1.023 21 N CA 1.092 54.155 53.050 0.021 0.000 0.857 21 N CB -0.490 37.993 38.487 -0.006 0.000 1.013 21 N HN 0.515 nan 8.380 nan 0.000 0.426 22 Q N -1.031 118.799 119.800 0.050 0.000 2.124 22 Q HA -0.178 3.587 4.340 -0.959 0.000 0.202 22 Q C 1.794 177.850 176.000 0.093 0.000 0.977 22 Q CA 1.128 56.961 55.803 0.049 0.000 0.850 22 Q CB -0.071 28.699 28.738 0.053 0.000 0.901 22 Q HN 0.525 nan 8.270 nan 0.000 0.429 23 Y N 0.655 120.967 120.300 0.021 0.000 2.153 23 Y HA -0.171 3.837 4.550 -0.903 0.000 0.289 23 Y C 2.268 178.200 175.900 0.053 0.000 1.127 23 Y CA 2.020 60.162 58.100 0.069 0.000 1.131 23 Y CB -0.577 37.917 38.460 0.057 0.000 0.995 23 Y HN 0.029 nan 8.280 nan 0.000 0.505 24 T N 0.714 115.297 114.554 0.048 0.000 2.668 24 T HA -0.297 3.478 4.350 -0.959 0.000 0.265 24 T C 1.318 175.928 174.700 -0.150 0.000 1.041 24 T CA 2.034 64.096 62.100 -0.064 0.000 1.160 24 T CB -0.518 68.343 68.868 -0.012 0.000 0.857 24 T HN 0.428 nan 8.240 nan 0.000 0.455 25 D N -0.506 119.795 120.400 -0.165 0.000 2.178 25 D HA -0.057 4.008 4.640 -0.959 0.000 0.202 25 D C 1.867 177.882 176.300 -0.475 0.000 0.974 25 D CA 1.095 54.911 54.000 -0.307 0.000 0.841 25 D CB -0.405 40.239 40.800 -0.260 0.000 0.953 25 D HN 0.618 nan 8.370 nan 0.000 0.478 26 H N 1.029 119.882 119.070 -0.362 0.000 2.428 26 H HA 0.036 3.954 4.556 -1.064 0.000 0.296 26 H C 1.581 176.768 175.328 -0.235 0.000 1.062 26 H CA 1.394 57.271 56.048 -0.285 0.000 1.350 26 H CB 0.286 29.932 29.762 -0.195 0.000 1.403 26 H HN -0.167 nan 8.280 nan 0.000 0.533 27 K N 0.050 120.077 120.400 -0.621 0.000 2.076 27 K HA -0.092 3.652 4.320 -0.959 0.000 0.204 27 K C 2.138 178.600 176.600 -0.230 0.000 1.051 27 K CA 0.912 56.871 56.287 -0.547 0.000 0.949 27 K CB -0.861 31.363 32.500 -0.459 0.000 0.726 27 K HN 0.335 nan 8.250 nan 0.000 0.443 28 F N 2.244 122.026 119.950 -0.280 0.000 2.126 28 F HA -0.255 3.642 4.527 -1.050 0.000 0.299 28 F C 2.132 177.900 175.800 -0.053 0.000 1.096 28 F CA 1.773 59.681 58.000 -0.153 0.000 1.255 28 F CB -0.284 38.631 39.000 -0.142 0.000 0.997 28 F HN 0.209 nan 8.300 nan 0.000 0.479 29 H N -0.880 118.234 119.070 0.074 0.000 2.387 29 H HA -0.160 4.480 4.556 0.140 0.000 0.299 29 H C 2.213 177.467 175.328 -0.123 0.000 1.090 29 H CA 1.243 57.280 56.048 -0.019 0.000 1.332 29 H CB -0.159 29.647 29.762 0.073 0.000 1.386 29 H HN 0.460 nan 8.280 nan 0.000 0.516 30 Q N 0.565 120.337 119.800 -0.046 0.000 2.049 30 Q HA -0.101 3.664 4.340 -0.959 0.000 0.198 30 Q C 2.462 178.395 176.000 -0.113 0.000 0.971 30 Q CA 0.928 56.676 55.803 -0.091 0.000 0.833 30 Q CB 0.044 28.672 28.738 -0.184 0.000 0.896 30 Q HN 0.449 nan 8.270 nan 0.000 0.434 31 L N 0.770 121.899 121.223 -0.157 0.000 2.013 31 L HA -0.253 3.512 4.340 -0.959 0.000 0.212 31 L C 2.278 179.028 176.870 -0.201 0.000 1.073 31 L CA 1.400 56.136 54.840 -0.173 0.000 0.753 31 L CB -0.468 41.474 42.059 -0.196 0.000 0.890 31 L HN 0.273 nan 8.230 nan 0.000 0.432 32 E N -0.112 119.919 120.200 -0.283 0.000 2.110 32 E HA -0.253 3.522 4.350 -0.959 0.000 0.193 32 E C 1.899 178.412 176.600 -0.144 0.000 0.988 32 E CA 1.370 57.608 56.400 -0.270 0.000 0.804 32 E CB -0.113 29.394 29.700 -0.322 0.000 0.745 32 E HN 0.419 nan 8.360 nan 0.000 0.458 33 N N 0.746 119.384 118.700 -0.104 0.000 2.069 33 N HA -0.163 4.001 4.740 -0.959 0.000 0.191 33 N C 1.731 177.204 175.510 -0.063 0.000 1.031 33 N CA 1.237 54.248 53.050 -0.066 0.000 0.852 33 N CB 0.129 38.591 38.487 -0.043 0.000 1.018 33 N HN 0.015 nan 8.380 nan 0.000 0.423 34 R N -0.121 120.336 120.500 -0.071 0.000 2.083 34 R HA -0.090 3.675 4.340 -0.959 0.000 0.237 34 R C 2.221 178.484 176.300 -0.062 0.000 1.137 34 R CA 1.186 57.249 56.100 -0.061 0.000 0.951 34 R CB -0.559 29.704 30.300 -0.062 0.000 0.851 34 R HN 0.311 nan 8.270 nan 0.000 0.434 35 L N 0.578 121.752 121.223 -0.082 0.000 2.056 35 L HA -0.187 3.577 4.340 -0.959 0.000 0.207 35 L C 1.844 178.678 176.870 -0.059 0.000 1.078 35 L CA 1.172 55.967 54.840 -0.074 0.000 0.749 35 L CB -0.363 41.637 42.059 -0.098 0.000 0.901 35 L HN 0.098 nan 8.230 nan 0.000 0.433 36 D N 0.073 120.435 120.400 -0.063 0.000 2.123 36 D HA -0.185 3.880 4.640 -0.959 0.000 0.196 36 D C 2.190 178.468 176.300 -0.036 0.000 0.992 36 D CA 1.207 55.179 54.000 -0.047 0.000 0.833 36 D CB 0.018 40.790 40.800 -0.047 0.000 0.954 36 D HN 0.244 nan 8.370 nan 0.000 0.455 37 K N -0.091 120.287 120.400 -0.036 0.000 1.985 37 K HA -0.108 3.637 4.320 -0.959 0.000 0.210 37 K C 2.118 178.703 176.600 -0.026 0.000 1.047 37 K CA 0.450 56.720 56.287 -0.028 0.000 0.932 37 K CB -0.418 32.066 32.500 -0.027 0.000 0.716 37 K HN 0.012 nan 8.250 nan 0.000 0.439 38 L N 2.142 123.347 121.223 -0.029 0.000 2.021 38 L HA -0.272 3.493 4.340 -0.959 0.000 0.215 38 L C 2.340 179.196 176.870 -0.023 0.000 1.074 38 L CA 1.843 56.668 54.840 -0.025 0.000 0.760 38 L CB -0.358 41.683 42.059 -0.030 0.000 0.889 38 L HN 0.262 nan 8.230 nan 0.000 0.433 39 E N -0.685 119.499 120.200 -0.026 0.000 2.110 39 E HA -0.306 3.469 4.350 -0.959 0.000 0.193 39 E C 2.255 178.845 176.600 -0.017 0.000 0.988 39 E CA 1.345 57.732 56.400 -0.021 0.000 0.804 39 E CB -0.051 29.635 29.700 -0.023 0.000 0.745 39 E HN 0.505 nan 8.360 nan 0.000 0.458 40 K N 0.464 120.854 120.400 -0.018 0.000 2.063 40 K HA -0.182 3.563 4.320 -0.959 0.000 0.208 40 K C 2.207 178.799 176.600 -0.013 0.000 1.048 40 K CA 1.449 57.727 56.287 -0.015 0.000 0.928 40 K CB 0.047 32.538 32.500 -0.015 0.000 0.713 40 K HN 0.002 nan 8.250 nan 0.000 0.442 41 R N 0.246 120.738 120.500 -0.014 0.000 2.092 41 R HA -0.114 3.651 4.340 -0.959 0.000 0.231 41 R C 2.335 178.628 176.300 -0.011 0.000 1.119 41 R CA 1.160 57.253 56.100 -0.012 0.000 0.970 41 R CB -0.413 29.880 30.300 -0.012 0.000 0.864 41 R HN 0.182 nan 8.270 nan 0.000 0.440 42 L N 1.081 122.297 121.223 -0.012 0.000 2.046 42 L HA -0.135 3.630 4.340 -0.959 0.000 0.208 42 L C 1.804 178.669 176.870 -0.009 0.000 1.077 42 L CA 1.702 56.536 54.840 -0.010 0.000 0.747 42 L CB -0.430 41.623 42.059 -0.011 0.000 0.896 42 L HN 0.168 nan 8.230 nan 0.000 0.432 43 L N -0.530 120.688 121.223 -0.010 0.000 2.083 43 L HA -0.231 3.534 4.340 -0.959 0.000 0.209 43 L C 2.646 179.512 176.870 -0.007 0.000 1.083 43 L CA 1.780 56.615 54.840 -0.008 0.000 0.752 43 L CB -0.511 41.543 42.059 -0.009 0.000 0.899 43 L HN 0.403 nan 8.230 nan 0.000 0.433 44 K N 0.615 121.010 120.400 -0.008 0.000 1.991 44 K HA -0.224 3.521 4.320 -0.959 0.000 0.207 44 K C 2.159 178.756 176.600 -0.006 0.000 1.045 44 K CA 1.215 57.498 56.287 -0.007 0.000 0.937 44 K CB -0.221 32.275 32.500 -0.007 0.000 0.720 44 K HN 0.050 nan 8.250 nan 0.000 0.438 45 L N 1.629 122.848 121.223 -0.007 0.000 2.089 45 L HA -0.201 3.564 4.340 -0.959 0.000 0.213 45 L C 1.993 178.859 176.870 -0.005 0.000 1.079 45 L CA 1.588 56.425 54.840 -0.006 0.000 0.758 45 L CB -0.406 41.649 42.059 -0.006 0.000 0.891 45 L HN 0.335 nan 8.230 nan 0.000 0.433 46 L N -0.975 120.245 121.223 -0.006 0.000 2.017 46 L HA -0.214 3.551 4.340 -0.959 0.000 0.208 46 L C 2.571 179.438 176.870 -0.004 0.000 1.073 46 L CA 1.513 56.350 54.840 -0.005 0.000 0.745 46 L CB -0.597 41.459 42.059 -0.005 0.000 0.894 46 L HN 0.457 nan 8.230 nan 0.000 0.432 47 A N -1.697 121.121 122.820 -0.004 0.000 1.968 47 A HA -0.192 3.553 4.320 -0.959 0.000 0.217 47 A C 2.457 180.039 177.584 -0.004 0.000 1.169 47 A CA 1.682 53.717 52.037 -0.004 0.000 0.638 47 A CB -0.497 18.500 19.000 -0.004 0.000 0.812 47 A HN 0.425 nan 8.150 nan 0.000 0.446 48 S N -0.620 115.077 115.700 -0.004 0.000 2.368 48 S HA -0.139 3.756 4.470 -0.959 0.000 0.225 48 S C 2.315 176.913 174.600 -0.003 0.000 1.030 48 S CA 1.876 60.073 58.200 -0.004 0.000 0.999 48 S CB -0.380 62.818 63.200 -0.004 0.000 0.844 48 S HN 0.596 nan 8.310 nan 0.000 0.459 49 S N 0.269 115.967 115.700 -0.004 0.000 2.402 49 S HA 0.111 4.006 4.470 -0.959 0.000 0.229 49 S C 1.807 176.405 174.600 -0.003 0.000 1.021 49 S CA 1.183 59.382 58.200 -0.003 0.000 0.974 49 S CB -0.443 62.755 63.200 -0.003 0.000 0.800 49 S HN 0.651 nan 8.310 nan 0.000 0.484 50 A N 0.251 123.069 122.820 -0.003 0.000 2.178 50 A HA 0.593 4.338 4.320 -0.959 0.000 0.211 50 A C 2.169 179.752 177.584 -0.002 0.000 1.157 50 A CA 1.010 53.046 52.037 -0.003 0.000 0.780 50 A CB -0.668 18.330 19.000 -0.003 0.000 0.828 50 A HN 0.603 nan 8.150 nan 0.000 0.476 51 A N 0.057 122.875 122.820 -0.003 0.000 1.898 51 A HA 0.003 3.747 4.320 -0.959 0.000 0.216 51 A C 2.010 179.593 177.584 -0.002 0.000 1.181 51 A CA 1.251 53.286 52.037 -0.002 0.000 0.620 51 A CB -0.537 18.462 19.000 -0.003 0.000 0.819 51 A HN 0.440 nan 8.150 nan 0.000 0.442 52 L N 0.318 121.539 121.223 -0.002 0.000 2.127 52 L HA -0.144 3.621 4.340 -0.959 0.000 0.211 52 L C 0.094 176.963 176.870 -0.002 0.000 1.089 52 L CA 0.679 55.518 54.840 -0.002 0.000 0.757 52 L CB -0.353 41.705 42.059 -0.002 0.000 0.899 52 L HN 0.435 nan 8.230 nan 0.000 0.434 53 N N 0.719 119.417 118.700 -0.002 0.000 2.439 53 N HA 0.147 4.312 4.740 -0.959 0.000 0.249 53 N C 0.266 175.775 175.510 -0.002 0.000 1.003 53 N CA 0.368 53.417 53.050 -0.002 0.000 0.942 53 N CB 1.045 39.531 38.487 -0.002 0.000 1.115 53 N HN 0.170 nan 8.380 nan 0.000 0.505 54 S N 0.000 115.699 115.700 -0.002 0.000 0.000 54 S HA 0.000 3.895 4.470 -0.959 0.000 0.000 54 S CA 0.000 58.199 58.200 -0.001 0.000 0.000 54 S CB 0.000 63.199 63.200 -0.001 0.000 0.000 54 S HN 0.000 nan 8.310 nan 0.000 0.000