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 3lt6_1_D DATA FIRST_RESID -5 DATA SEQUENCE SHTLKTANSY TDVTVSNSTK KAIRESNQYT DHKXHQLENR LDKLEKRLLK DATA SEQUENCE LLASSAALNS LF 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 -5 S HA 0.000 nan 4.470 nan 0.000 0.327 -5 S C 0.000 174.447 174.600 -0.254 0.000 1.055 -5 S CA 0.000 58.057 58.200 -0.238 0.000 1.107 -5 S CB 0.000 62.999 63.200 -0.335 0.000 0.593 -4 H N 1.771 120.843 119.070 0.003 0.000 2.448 -4 H HA 0.325 4.881 4.556 -0.000 0.000 0.292 -4 H C 2.097 177.427 175.328 0.003 0.000 1.035 -4 H CA 1.639 57.689 56.048 0.003 0.000 1.349 -4 H CB -0.471 29.292 29.762 0.001 0.000 1.425 -4 H HN 0.386 nan 8.280 nan 0.000 0.539 -3 T N 1.056 115.682 114.554 0.121 0.000 2.777 -3 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 -3 T C 2.083 176.804 174.700 0.036 0.000 1.040 -3 T CA 0.722 62.858 62.100 0.061 0.000 1.141 -3 T CB -0.248 68.647 68.868 0.046 0.000 0.868 -3 T HN 0.204 nan 8.240 nan 0.000 0.444 -2 L N 0.314 121.548 121.223 0.018 0.000 2.042 -2 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 -2 L C 2.539 179.420 176.870 0.017 0.000 1.076 -2 L CA 1.609 56.454 54.840 0.009 0.000 0.749 -2 L CB -0.212 41.840 42.059 -0.012 0.000 0.893 -2 L HN 0.233 nan 8.230 nan 0.000 0.432 -1 K N -1.311 119.099 120.400 0.016 0.000 2.001 -1 K HA -0.183 4.136 4.320 -0.000 0.000 0.208 -1 K C 2.054 178.683 176.600 0.048 0.000 1.048 -1 K CA 1.809 58.112 56.287 0.026 0.000 0.932 -1 K CB -0.424 32.088 32.500 0.021 0.000 0.715 -1 K HN 0.171 nan 8.250 nan 0.000 0.437 0 T N 0.329 114.917 114.554 0.057 0.000 2.685 0 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 0 T C 1.756 176.503 174.700 0.078 0.000 1.034 0 T CA 1.691 63.827 62.100 0.060 0.000 1.149 0 T CB -0.209 68.684 68.868 0.042 0.000 0.860 0 T HN 0.359 nan 8.240 nan 0.000 0.449 1 A N 1.243 124.102 122.820 0.065 0.000 1.897 1 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 1 A C 2.239 179.890 177.584 0.112 0.000 1.181 1 A CA 1.615 53.708 52.037 0.094 0.000 0.620 1 A CB -0.651 18.385 19.000 0.060 0.000 0.821 1 A HN 0.530 nan 8.150 nan 0.000 0.443 2 N N 0.432 119.174 118.700 0.069 0.000 2.104 2 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 2 N C 2.040 177.585 175.510 0.059 0.000 1.024 2 N CA 1.624 54.706 53.050 0.053 0.000 0.853 2 N CB -0.562 37.943 38.487 0.030 0.000 1.008 2 N HN 0.542 nan 8.380 nan 0.000 0.424 3 S N 0.080 115.824 115.700 0.074 0.000 2.354 3 S HA -0.241 4.229 4.470 -0.000 0.000 0.219 3 S C 2.007 176.663 174.600 0.095 0.000 1.035 3 S CA 1.002 59.246 58.200 0.074 0.000 1.037 3 S CB -0.863 62.385 63.200 0.081 0.000 0.956 3 S HN 0.410 nan 8.310 nan 0.000 0.428 4 Y N 2.231 122.534 120.300 0.006 0.000 2.181 4 Y HA -0.165 4.385 4.550 0.000 0.000 0.284 4 Y C 2.593 178.495 175.900 0.003 0.000 1.179 4 Y CA 2.328 60.431 58.100 0.005 0.000 1.179 4 Y CB -1.072 37.391 38.460 0.005 0.000 0.973 4 Y HN 0.362 nan 8.280 nan 0.000 0.519 5 T N -0.023 114.538 114.554 0.011 0.000 2.708 5 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 5 T C 1.423 176.062 174.700 -0.102 0.000 1.037 5 T CA 1.559 63.623 62.100 -0.060 0.000 1.146 5 T CB -0.385 68.492 68.868 0.014 0.000 0.865 5 T HN 0.358 nan 8.240 nan 0.000 0.435 6 D N 0.473 120.839 120.400 -0.057 0.000 2.104 6 D HA -0.073 4.567 4.640 -0.000 0.000 0.194 6 D C 2.176 178.429 176.300 -0.079 0.000 0.994 6 D CA 0.706 54.676 54.000 -0.050 0.000 0.830 6 D CB -0.599 40.189 40.800 -0.020 0.000 0.959 6 D HN 0.164 nan 8.370 nan 0.000 0.452 7 V N 0.798 120.647 119.914 -0.109 0.000 2.407 7 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 7 V C 2.423 178.418 176.094 -0.165 0.000 1.041 7 V CA 2.432 64.663 62.300 -0.115 0.000 1.040 7 V CB -0.550 31.224 31.823 -0.082 0.000 0.671 7 V HN 0.360 nan 8.190 nan 0.000 0.455 8 T N -2.088 112.292 114.554 -0.291 0.000 2.777 8 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 8 T C 1.819 176.423 174.700 -0.161 0.000 1.040 8 T CA 1.697 63.628 62.100 -0.282 0.000 1.141 8 T CB -0.685 67.898 68.868 -0.476 0.000 0.868 8 T HN 0.290 nan 8.240 nan 0.000 0.444 9 V N 1.861 121.692 119.914 -0.138 0.000 2.343 9 V HA -0.165 3.954 4.120 -0.000 0.000 0.247 9 V C 3.047 179.104 176.094 -0.062 0.000 1.051 9 V CA 1.993 64.244 62.300 -0.082 0.000 1.036 9 V CB -1.042 30.742 31.823 -0.064 0.000 0.654 9 V HN 0.503 nan 8.190 nan 0.000 0.451 10 S N 0.657 116.320 115.700 -0.062 0.000 2.370 10 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 10 S C 1.881 176.456 174.600 -0.043 0.000 1.033 10 S CA 1.642 59.814 58.200 -0.045 0.000 1.011 10 S CB -0.438 62.737 63.200 -0.041 0.000 0.852 10 S HN 0.619 nan 8.310 nan 0.000 0.457 11 N N 0.934 119.602 118.700 -0.054 0.000 2.270 11 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 11 N C 1.896 177.383 175.510 -0.038 0.000 1.016 11 N CA 0.936 53.960 53.050 -0.043 0.000 0.870 11 N CB -0.620 37.837 38.487 -0.050 0.000 0.979 11 N HN 0.366 nan 8.380 nan 0.000 0.431 12 S N 0.275 115.947 115.700 -0.046 0.000 2.356 12 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 12 S C 1.818 176.401 174.600 -0.028 0.000 1.032 12 S CA 1.850 60.028 58.200 -0.037 0.000 1.005 12 S CB -0.535 62.640 63.200 -0.042 0.000 0.867 12 S HN 0.339 nan 8.310 nan 0.000 0.449 13 T N 2.556 117.093 114.554 -0.028 0.000 2.684 13 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 13 T C 1.808 176.499 174.700 -0.016 0.000 1.036 13 T CA 1.673 63.761 62.100 -0.021 0.000 1.148 13 T CB -0.394 68.462 68.868 -0.020 0.000 0.863 13 T HN 0.515 nan 8.240 nan 0.000 0.436 14 K N 0.982 121.372 120.400 -0.017 0.000 2.044 14 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 14 K C 2.425 179.019 176.600 -0.009 0.000 1.049 14 K CA 1.482 57.762 56.287 -0.012 0.000 0.927 14 K CB -0.193 32.299 32.500 -0.013 0.000 0.713 14 K HN 0.318 nan 8.250 nan 0.000 0.443 15 K N 0.881 121.273 120.400 -0.013 0.000 2.062 15 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 15 K C 2.225 178.820 176.600 -0.009 0.000 1.051 15 K CA 1.037 57.318 56.287 -0.010 0.000 0.941 15 K CB -0.100 32.392 32.500 -0.014 0.000 0.719 15 K HN 0.116 nan 8.250 nan 0.000 0.440 16 A N 1.439 124.251 122.820 -0.013 0.000 1.917 16 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 16 A C 2.092 179.673 177.584 -0.006 0.000 1.182 16 A CA 1.677 53.706 52.037 -0.012 0.000 0.633 16 A CB -0.610 18.380 19.000 -0.017 0.000 0.819 16 A HN 0.382 nan 8.150 nan 0.000 0.448 17 I N -1.626 118.943 120.570 -0.003 0.000 2.286 17 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 17 I C 2.666 178.788 176.117 0.010 0.000 1.104 17 I CA 1.257 62.559 61.300 0.003 0.000 1.397 17 I CB -0.286 37.715 38.000 0.001 0.000 1.072 17 I HN 0.323 nan 8.210 nan 0.000 0.417 18 R N 0.988 121.492 120.500 0.006 0.000 2.115 18 R HA -0.244 4.096 4.340 -0.000 0.000 0.239 18 R C 2.202 178.512 176.300 0.018 0.000 1.133 18 R CA 2.208 58.313 56.100 0.010 0.000 0.935 18 R CB -0.171 30.132 30.300 0.005 0.000 0.853 18 R HN 0.408 nan 8.270 nan 0.000 0.433 19 E N -0.693 119.516 120.200 0.015 0.000 2.107 19 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 19 E C 2.129 178.758 176.600 0.048 0.000 0.982 19 E CA 1.217 57.631 56.400 0.024 0.000 0.809 19 E CB 0.023 29.727 29.700 0.006 0.000 0.756 19 E HN 0.269 nan 8.360 nan 0.000 0.459 20 S N 1.391 117.112 115.700 0.035 0.000 2.356 20 S HA -0.125 4.344 4.470 -0.000 0.000 0.223 20 S C 1.723 176.379 174.600 0.093 0.000 1.032 20 S CA 1.089 59.324 58.200 0.059 0.000 1.005 20 S CB -0.226 62.990 63.200 0.027 0.000 0.867 20 S HN 0.223 nan 8.310 nan 0.000 0.449 21 N N 1.314 120.048 118.700 0.056 0.000 2.223 21 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 21 N C 1.740 177.276 175.510 0.043 0.000 1.016 21 N CA 0.791 53.868 53.050 0.045 0.000 0.863 21 N CB -0.432 38.070 38.487 0.025 0.000 0.983 21 N HN 0.548 nan 8.380 nan 0.000 0.429 22 Q N -0.566 119.265 119.800 0.051 0.000 2.084 22 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 22 Q C 1.862 177.903 176.000 0.069 0.000 0.978 22 Q CA 1.143 56.969 55.803 0.038 0.000 0.844 22 Q CB -0.229 28.529 28.738 0.033 0.000 0.898 22 Q HN 0.449 nan 8.270 nan 0.000 0.426 23 Y N 1.056 121.358 120.300 0.003 0.000 2.151 23 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 23 Y C 2.235 178.161 175.900 0.043 0.000 1.166 23 Y CA 2.260 60.387 58.100 0.046 0.000 1.163 23 Y CB -0.457 38.024 38.460 0.035 0.000 0.974 23 Y HN 0.132 nan 8.280 nan 0.000 0.511 24 T N 0.073 114.665 114.554 0.064 0.000 2.746 24 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 24 T C 1.322 175.939 174.700 -0.139 0.000 1.039 24 T CA 1.607 63.687 62.100 -0.033 0.000 1.142 24 T CB -0.362 68.521 68.868 0.024 0.000 0.866 24 T HN 0.371 nan 8.240 nan 0.000 0.444 25 D N -0.039 120.279 120.400 -0.137 0.000 2.144 25 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 25 D C 1.851 177.826 176.300 -0.542 0.000 0.984 25 D CA 1.138 54.980 54.000 -0.264 0.000 0.834 25 D CB -0.461 40.224 40.800 -0.192 0.000 0.955 25 D HN 0.533 nan 8.370 nan 0.000 0.465 26 H N 1.402 120.188 119.070 -0.474 0.000 2.293 26 H HA -0.029 4.527 4.556 0.000 0.000 0.300 26 H C 0.630 175.751 175.328 -0.346 0.000 1.082 26 H CA 1.221 57.004 56.048 -0.440 0.000 1.308 26 H CB 0.084 29.653 29.762 -0.321 0.000 1.375 26 H HN -0.187 nan 8.280 nan 0.000 0.495 30 Q N 1.314 121.086 119.800 -0.045 0.000 2.084 30 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 30 Q C 1.977 177.943 176.000 -0.056 0.000 0.978 30 Q CA 1.493 57.246 55.803 -0.083 0.000 0.844 30 Q CB 0.338 28.964 28.738 -0.186 0.000 0.898 30 Q HN 0.418 nan 8.270 nan 0.000 0.426 31 L N 0.342 121.528 121.223 -0.062 0.000 2.109 31 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 31 L C 2.086 178.943 176.870 -0.022 0.000 1.086 31 L CA 1.006 55.821 54.840 -0.041 0.000 0.760 31 L CB -0.141 41.891 42.059 -0.045 0.000 0.910 31 L HN 0.261 nan 8.230 nan 0.000 0.437 32 E N -0.131 120.064 120.200 -0.009 0.000 2.072 32 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 32 E C 1.790 178.380 176.600 -0.017 0.000 0.985 32 E CA 1.293 57.688 56.400 -0.008 0.000 0.801 32 E CB -0.065 29.636 29.700 0.002 0.000 0.750 32 E HN 0.360 nan 8.360 nan 0.000 0.452 33 N N 1.051 119.740 118.700 -0.018 0.000 2.037 33 N HA -0.226 4.514 4.740 -0.000 0.000 0.196 33 N C 1.662 177.162 175.510 -0.017 0.000 1.034 33 N CA 1.643 54.681 53.050 -0.020 0.000 0.861 33 N CB 0.046 38.524 38.487 -0.016 0.000 1.039 33 N HN 0.018 nan 8.380 nan 0.000 0.427 34 R N -0.231 120.258 120.500 -0.017 0.000 2.091 34 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 34 R C 2.311 178.602 176.300 -0.013 0.000 1.136 34 R CA 1.398 57.489 56.100 -0.015 0.000 0.959 34 R CB -0.568 29.721 30.300 -0.017 0.000 0.856 34 R HN 0.340 nan 8.270 nan 0.000 0.437 35 L N 0.584 121.799 121.223 -0.014 0.000 2.093 35 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 35 L C 1.758 178.621 176.870 -0.012 0.000 1.085 35 L CA 1.070 55.903 54.840 -0.012 0.000 0.755 35 L CB -0.409 41.643 42.059 -0.012 0.000 0.904 35 L HN 0.121 nan 8.230 nan 0.000 0.435 36 D N 0.177 120.569 120.400 -0.014 0.000 2.144 36 D HA -0.164 4.475 4.640 -0.000 0.000 0.199 36 D C 2.190 178.483 176.300 -0.012 0.000 0.984 36 D CA 1.227 55.219 54.000 -0.014 0.000 0.834 36 D CB 0.029 40.818 40.800 -0.019 0.000 0.955 36 D HN 0.271 nan 8.370 nan 0.000 0.465 37 K N -0.130 120.263 120.400 -0.012 0.000 2.044 37 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 37 K C 2.033 178.628 176.600 -0.008 0.000 1.049 37 K CA 0.022 56.303 56.287 -0.010 0.000 0.945 37 K CB -0.179 32.315 32.500 -0.009 0.000 0.724 37 K HN -0.041 nan 8.250 nan 0.000 0.440 38 L N 2.181 123.399 121.223 -0.008 0.000 2.010 38 L HA -0.313 4.027 4.340 -0.000 0.000 0.219 38 L C 2.319 179.185 176.870 -0.007 0.000 1.077 38 L CA 1.947 56.783 54.840 -0.007 0.000 0.773 38 L CB -0.331 41.723 42.059 -0.008 0.000 0.892 38 L HN 0.254 nan 8.230 nan 0.000 0.436 39 E N -0.792 119.404 120.200 -0.008 0.000 2.072 39 E HA -0.301 4.049 4.350 -0.000 0.000 0.191 39 E C 2.298 178.894 176.600 -0.007 0.000 0.985 39 E CA 1.328 57.724 56.400 -0.007 0.000 0.801 39 E CB -0.139 29.556 29.700 -0.008 0.000 0.750 39 E HN 0.483 nan 8.360 nan 0.000 0.452 40 K N 0.419 120.814 120.400 -0.007 0.000 2.074 40 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 40 K C 2.254 178.851 176.600 -0.006 0.000 1.048 40 K CA 1.641 57.924 56.287 -0.007 0.000 0.926 40 K CB 0.023 32.518 32.500 -0.007 0.000 0.713 40 K HN 0.042 nan 8.250 nan 0.000 0.444 41 R N 0.116 120.613 120.500 -0.005 0.000 2.092 41 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 41 R C 2.382 178.680 176.300 -0.004 0.000 1.119 41 R CA 1.124 57.221 56.100 -0.005 0.000 0.970 41 R CB -0.413 29.884 30.300 -0.004 0.000 0.864 41 R HN 0.188 nan 8.270 nan 0.000 0.440 42 L N 1.457 122.677 121.223 -0.004 0.000 2.012 42 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 42 L C 1.963 178.830 176.870 -0.004 0.000 1.073 42 L CA 1.669 56.506 54.840 -0.004 0.000 0.748 42 L CB -0.479 41.577 42.059 -0.004 0.000 0.891 42 L HN 0.133 nan 8.230 nan 0.000 0.431 43 L N -0.465 120.755 121.223 -0.004 0.000 2.013 43 L HA -0.310 4.030 4.340 -0.000 0.000 0.212 43 L C 2.694 179.562 176.870 -0.004 0.000 1.073 43 L CA 2.072 56.909 54.840 -0.004 0.000 0.753 43 L CB -0.717 41.339 42.059 -0.005 0.000 0.890 43 L HN 0.346 nan 8.230 nan 0.000 0.432 44 K N 0.078 120.476 120.400 -0.004 0.000 2.026 44 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 44 K C 2.139 178.738 176.600 -0.003 0.000 1.048 44 K CA 1.345 57.630 56.287 -0.003 0.000 0.929 44 K CB -0.180 32.318 32.500 -0.003 0.000 0.713 44 K HN 0.020 nan 8.250 nan 0.000 0.439 45 L N 1.439 122.660 121.223 -0.003 0.000 2.013 45 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 45 L C 2.007 178.875 176.870 -0.002 0.000 1.073 45 L CA 1.619 56.457 54.840 -0.003 0.000 0.753 45 L CB -0.500 41.557 42.059 -0.003 0.000 0.890 45 L HN 0.249 nan 8.230 nan 0.000 0.432 46 L N -1.050 120.171 121.223 -0.003 0.000 2.012 46 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 46 L C 2.640 179.508 176.870 -0.002 0.000 1.073 46 L CA 1.486 56.324 54.840 -0.003 0.000 0.748 46 L CB -0.869 41.188 42.059 -0.003 0.000 0.891 46 L HN 0.364 nan 8.230 nan 0.000 0.431 47 A N -0.234 122.584 122.820 -0.003 0.000 1.948 47 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 47 A C 2.514 180.096 177.584 -0.002 0.000 1.177 47 A CA 2.350 54.385 52.037 -0.002 0.000 0.636 47 A CB -0.792 18.206 19.000 -0.003 0.000 0.815 47 A HN 0.563 nan 8.150 nan 0.000 0.449 48 S N 0.019 115.718 115.700 -0.002 0.000 2.414 48 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 48 S C 2.088 176.687 174.600 -0.002 0.000 1.022 48 S CA 1.418 59.617 58.200 -0.002 0.000 0.958 48 S CB -0.831 62.368 63.200 -0.002 0.000 0.797 48 S HN 0.923 nan 8.310 nan 0.000 0.493 49 S N 2.498 118.197 115.700 -0.002 0.000 2.402 49 S HA 0.138 4.608 4.470 -0.000 0.000 0.229 49 S C 2.063 176.662 174.600 -0.002 0.000 1.021 49 S CA 0.740 58.939 58.200 -0.002 0.000 0.974 49 S CB -0.881 62.318 63.200 -0.002 0.000 0.800 49 S HN 0.784 nan 8.310 nan 0.000 0.484 50 A N 1.877 124.696 122.820 -0.002 0.000 1.930 50 A HA 0.395 4.715 4.320 -0.000 0.000 0.217 50 A C 2.489 180.072 177.584 -0.002 0.000 1.175 50 A CA 1.478 53.514 52.037 -0.002 0.000 0.627 50 A CB -1.308 17.690 19.000 -0.002 0.000 0.815 50 A HN 0.807 nan 8.150 nan 0.000 0.443 51 A N -0.236 122.583 122.820 -0.002 0.000 1.873 51 A HA 0.026 4.346 4.320 -0.000 0.000 0.215 51 A C 2.126 179.709 177.584 -0.001 0.000 1.186 51 A CA 1.341 53.377 52.037 -0.001 0.000 0.616 51 A CB -0.591 18.408 19.000 -0.001 0.000 0.823 51 A HN 0.438 nan 8.150 nan 0.000 0.442 52 L N -0.092 121.130 121.223 -0.001 0.000 2.083 52 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 52 L C 2.302 179.171 176.870 -0.001 0.000 1.083 52 L CA 1.143 55.982 54.840 -0.001 0.000 0.752 52 L CB -0.565 41.493 42.059 -0.001 0.000 0.899 52 L HN 0.361 nan 8.230 nan 0.000 0.433 53 N N -0.350 118.350 118.700 -0.001 0.000 2.084 53 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 53 N C 2.086 177.596 175.510 -0.001 0.000 1.030 53 N CA 1.798 54.847 53.050 -0.001 0.000 0.849 53 N CB -0.404 38.082 38.487 -0.001 0.000 1.012 53 N HN 0.365 nan 8.380 nan 0.000 0.423 54 S N 0.057 115.757 115.700 -0.001 0.000 2.402 54 S HA -0.012 4.458 4.470 -0.000 0.000 0.229 54 S C 2.553 177.153 174.600 -0.001 0.000 1.021 54 S CA 1.344 59.543 58.200 -0.001 0.000 0.974 54 S CB -1.045 62.155 63.200 -0.001 0.000 0.800 54 S HN 0.293 nan 8.310 nan 0.000 0.484 55 L N 0.949 122.172 121.223 -0.001 0.000 2.068 55 L HA 0.440 4.780 4.340 -0.000 0.000 0.204 55 L C 2.166 179.036 176.870 -0.001 0.000 1.076 55 L CA 1.628 56.468 54.840 -0.001 0.000 0.753 55 L CB -2.078 39.980 42.059 -0.001 0.000 0.910 55 L HN 0.637 nan 8.230 nan 0.000 0.439 56 F N 0.000 119.949 119.950 -0.001 0.000 0.000 56 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 56 F CA 0.000 57.999 58.000 -0.001 0.000 0.000 56 F CB 0.000 38.999 39.000 -0.001 0.000 0.000 56 F HN 0.000 nan 8.300 nan 0.000 0.000