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 1l0n_1_J DATA FIRST_RESID 1 DATA SEQUENCE VAPTLTARLY SLLFRRTSTF ALTIVVGALF FERAFDQGAD AIYEHINEGK DATA SEQUENCE LWKHIKHK 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.089 176.094 -0.009 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 2 A N 5.778 128.593 122.820 -0.008 0.000 6.058 2 A HA -0.044 4.276 4.320 -0.000 0.000 0.237 2 A C -2.095 175.484 177.584 -0.008 0.000 2.308 2 A CA 0.332 52.365 52.037 -0.007 0.000 0.701 2 A CB -2.189 16.808 19.000 -0.007 0.000 0.931 2 A HN 0.854 nan 8.150 nan 0.000 0.347 3 P HA 0.138 nan 4.420 nan 0.000 0.234 3 P C 0.086 177.380 177.300 -0.009 0.000 1.365 3 P CA 1.904 65.000 63.100 -0.007 0.000 0.816 3 P CB -1.481 30.216 31.700 -0.005 0.000 1.636 4 T N -3.117 111.430 114.554 -0.012 0.000 0.543 4 T HA -0.216 4.134 4.350 -0.000 0.000 0.774 4 T C 0.765 175.451 174.700 -0.023 0.000 0.992 4 T CA -0.435 61.655 62.100 -0.016 0.000 4.076 4 T CB -0.792 68.065 68.868 -0.017 0.000 2.302 4 T HN -0.074 nan 8.240 nan 0.000 0.398 5 L N 3.045 124.252 121.223 -0.027 0.000 2.056 5 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 5 L C 3.001 179.833 176.870 -0.064 0.000 1.078 5 L CA 2.713 57.530 54.840 -0.040 0.000 0.749 5 L CB -1.041 40.998 42.059 -0.032 0.000 0.901 5 L HN 1.072 nan 8.230 nan 0.000 0.433 6 T N -2.996 111.524 114.554 -0.055 0.000 2.788 6 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 6 T C 1.959 176.621 174.700 -0.064 0.000 1.044 6 T CA 0.969 63.023 62.100 -0.077 0.000 1.139 6 T CB -0.778 68.067 68.868 -0.037 0.000 0.867 6 T HN 0.288 nan 8.240 nan 0.000 0.454 7 A N 2.339 125.142 122.820 -0.028 0.000 1.908 7 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 7 A C 2.565 180.161 177.584 0.020 0.000 1.181 7 A CA 1.655 53.697 52.037 0.010 0.000 0.627 7 A CB -0.628 18.372 19.000 0.001 0.000 0.818 7 A HN 0.539 nan 8.150 nan 0.000 0.445 8 R N -0.864 119.620 120.500 -0.028 0.000 2.090 8 R HA 0.120 4.460 4.340 -0.000 0.000 0.228 8 R C 2.052 178.290 176.300 -0.103 0.000 1.110 8 R CA 1.030 57.105 56.100 -0.043 0.000 0.973 8 R CB -0.431 29.844 30.300 -0.042 0.000 0.869 8 R HN 0.473 nan 8.270 nan 0.000 0.440 9 L N -0.301 120.807 121.223 -0.191 0.000 2.083 9 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 9 L C 2.289 178.821 176.870 -0.563 0.000 1.083 9 L CA 1.273 55.847 54.840 -0.443 0.000 0.752 9 L CB -0.320 41.367 42.059 -0.619 0.000 0.899 9 L HN 0.214 nan 8.230 nan 0.000 0.433 10 Y N -0.441 119.629 120.300 -0.383 0.000 2.130 10 Y HA -0.258 4.292 4.550 -0.000 0.000 0.287 10 Y C 2.986 178.872 175.900 -0.023 0.000 1.124 10 Y CA 1.696 59.705 58.100 -0.153 0.000 1.118 10 Y CB -0.424 38.003 38.460 -0.054 0.000 0.994 10 Y HN 0.121 nan 8.280 nan 0.000 0.497 11 S N 0.023 115.717 115.700 -0.011 0.000 2.359 11 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 11 S C 1.900 176.442 174.600 -0.096 0.000 1.035 11 S CA 2.012 60.178 58.200 -0.056 0.000 1.018 11 S CB -0.674 62.547 63.200 0.035 0.000 0.876 11 S HN 0.508 nan 8.310 nan 0.000 0.448 12 L N -0.551 120.631 121.223 -0.068 0.000 2.375 12 L HA 0.231 4.571 4.340 -0.000 0.000 0.215 12 L C 1.444 178.311 176.870 -0.006 0.000 1.108 12 L CA 0.334 55.151 54.840 -0.038 0.000 0.830 12 L CB 0.041 42.084 42.059 -0.027 0.000 0.959 12 L HN 0.317 nan 8.230 nan 0.000 0.457 13 L N -2.712 118.522 121.223 0.019 0.000 3.076 13 L HA 0.201 4.541 4.340 -0.000 0.000 0.271 13 L C 0.885 178.057 176.870 0.504 0.000 1.152 13 L CA 0.625 55.585 54.840 0.200 0.000 0.996 13 L CB 0.511 42.705 42.059 0.224 0.000 1.453 13 L HN -0.044 nan 8.230 nan 0.000 0.571 14 F N -1.313 118.601 119.950 -0.061 0.000 2.706 14 F HA 0.350 4.877 4.527 -0.000 0.000 0.308 14 F C 2.201 177.758 175.800 -0.404 0.000 1.095 14 F CA -0.194 57.788 58.000 -0.030 0.000 1.244 14 F CB -0.229 38.850 39.000 0.131 0.000 1.063 14 F HN -0.065 nan 8.300 nan 0.000 0.582 15 R N 0.411 120.655 120.500 -0.426 0.000 2.148 15 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 15 R C 1.040 177.230 176.300 -0.183 0.000 1.088 15 R CA 0.565 56.364 56.100 -0.503 0.000 0.985 15 R CB 0.296 30.318 30.300 -0.464 0.000 0.880 15 R HN 0.047 nan 8.270 nan 0.000 0.451 16 R N -1.006 119.438 120.500 -0.093 0.000 2.598 16 R HA 0.150 4.490 4.340 -0.000 0.000 0.279 16 R C 0.279 176.575 176.300 -0.006 0.000 0.984 16 R CA -0.191 55.888 56.100 -0.036 0.000 0.999 16 R CB 1.554 31.852 30.300 -0.004 0.000 1.114 16 R HN -0.034 nan 8.270 nan 0.000 0.493 17 T N 0.127 114.678 114.554 -0.004 0.000 3.055 17 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 17 T C 1.472 176.231 174.700 0.099 0.000 1.111 17 T CA 0.854 62.976 62.100 0.036 0.000 1.118 17 T CB 0.154 69.025 68.868 0.005 0.000 0.909 17 T HN 0.478 nan 8.240 nan 0.000 0.501 18 S N 1.961 117.697 115.700 0.061 0.000 2.336 18 S HA -0.135 4.335 4.470 -0.000 0.000 0.214 18 S C 2.659 177.302 174.600 0.070 0.000 1.032 18 S CA 1.854 60.086 58.200 0.054 0.000 1.001 18 S CB -0.833 62.387 63.200 0.033 0.000 0.953 18 S HN 0.803 nan 8.310 nan 0.000 0.430 19 T N 0.632 115.234 114.554 0.079 0.000 2.759 19 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 19 T C 1.566 176.340 174.700 0.124 0.000 1.042 19 T CA 1.307 63.464 62.100 0.094 0.000 1.140 19 T CB -0.809 68.120 68.868 0.101 0.000 0.864 19 T HN 0.208 nan 8.240 nan 0.000 0.455 20 F N 2.937 122.862 119.950 -0.042 0.000 2.043 20 F HA -0.002 4.525 4.527 -0.000 0.000 0.297 20 F C 2.799 178.527 175.800 -0.120 0.000 1.121 20 F CA 1.109 59.021 58.000 -0.148 0.000 1.199 20 F CB -1.158 37.722 39.000 -0.200 0.000 0.968 20 F HN 0.275 nan 8.300 nan 0.000 0.478 21 A N 0.035 122.875 122.820 0.033 0.000 1.865 21 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 21 A C 2.154 179.694 177.584 -0.074 0.000 1.191 21 A CA 1.827 53.834 52.037 -0.051 0.000 0.623 21 A CB -1.426 17.583 19.000 0.016 0.000 0.826 21 A HN 0.481 nan 8.150 nan 0.000 0.444 22 L N 0.380 121.591 121.223 -0.020 0.000 2.013 22 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 22 L C 2.851 179.709 176.870 -0.020 0.000 1.073 22 L CA 3.111 57.947 54.840 -0.007 0.000 0.753 22 L CB -0.899 41.173 42.059 0.021 0.000 0.890 22 L HN 0.631 nan 8.230 nan 0.000 0.432 23 T N -2.896 111.632 114.554 -0.044 0.000 2.812 23 T HA -0.157 4.193 4.350 -0.000 0.000 0.264 23 T C 2.016 176.663 174.700 -0.089 0.000 1.042 23 T CA 1.511 63.592 62.100 -0.032 0.000 1.140 23 T CB -0.762 68.122 68.868 0.027 0.000 0.870 23 T HN 0.350 nan 8.240 nan 0.000 0.445 24 I N 1.186 121.619 120.570 -0.227 0.000 2.151 24 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 24 I C 2.724 178.777 176.117 -0.106 0.000 1.080 24 I CA 1.243 62.400 61.300 -0.238 0.000 1.339 24 I CB -0.323 37.457 38.000 -0.367 0.000 1.039 24 I HN 0.164 nan 8.210 nan 0.000 0.409 25 V N -0.146 119.724 119.914 -0.073 0.000 2.427 25 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 25 V C 2.334 178.444 176.094 0.027 0.000 1.051 25 V CA 1.372 63.657 62.300 -0.024 0.000 1.048 25 V CB -0.399 31.412 31.823 -0.020 0.000 0.666 25 V HN 0.242 nan 8.190 nan 0.000 0.456 26 V N 1.066 121.015 119.914 0.057 0.000 2.358 26 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 26 V C 2.628 178.876 176.094 0.256 0.000 1.047 26 V CA 2.145 64.539 62.300 0.156 0.000 1.035 26 V CB -1.228 30.692 31.823 0.162 0.000 0.658 26 V HN 0.608 nan 8.190 nan 0.000 0.452 27 G N -0.635 108.257 108.800 0.153 0.000 2.443 27 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 27 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 27 G C 1.725 176.734 174.900 0.182 0.000 1.131 27 G CA 0.959 46.159 45.100 0.166 0.000 0.775 27 G HN 0.589 nan 8.290 nan 0.000 0.547 28 A N 0.568 123.447 122.820 0.099 0.000 1.873 28 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 28 A C 2.358 180.029 177.584 0.145 0.000 1.186 28 A CA 1.081 53.172 52.037 0.091 0.000 0.616 28 A CB -0.457 18.555 19.000 0.019 0.000 0.823 28 A HN 0.345 nan 8.150 nan 0.000 0.442 29 L N -1.636 119.637 121.223 0.083 0.000 1.944 29 L HA -0.247 4.093 4.340 -0.000 0.000 0.218 29 L C 2.602 179.450 176.870 -0.036 0.000 1.075 29 L CA 2.210 57.024 54.840 -0.044 0.000 0.767 29 L CB -0.645 41.280 42.059 -0.223 0.000 0.890 29 L HN 0.473 nan 8.230 nan 0.000 0.434 30 F N -1.020 118.981 119.950 0.084 0.000 2.091 30 F HA -0.336 4.191 4.527 -0.000 0.000 0.299 30 F C 2.351 178.212 175.800 0.102 0.000 1.103 30 F CA 1.864 59.911 58.000 0.079 0.000 1.228 30 F CB -0.840 38.204 39.000 0.074 0.000 0.984 30 F HN 0.040 nan 8.300 nan 0.000 0.477 31 F N 1.170 121.247 119.950 0.212 0.000 2.091 31 F HA -0.284 4.243 4.527 -0.000 0.000 0.299 31 F C 2.526 178.409 175.800 0.138 0.000 1.103 31 F CA 2.249 60.333 58.000 0.141 0.000 1.228 31 F CB -0.668 38.371 39.000 0.065 0.000 0.984 31 F HN 0.097 nan 8.300 nan 0.000 0.477 32 E N 0.332 120.637 120.200 0.175 0.000 2.038 32 E HA -0.315 4.035 4.350 -0.000 0.000 0.195 32 E C 2.592 179.192 176.600 -0.001 0.000 1.000 32 E CA 1.468 57.917 56.400 0.082 0.000 0.803 32 E CB -0.448 29.313 29.700 0.102 0.000 0.750 32 E HN 0.418 nan 8.360 nan 0.000 0.448 33 R N 0.466 120.963 120.500 -0.004 0.000 2.096 33 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 33 R C 2.155 178.441 176.300 -0.023 0.000 1.139 33 R CA 1.642 57.731 56.100 -0.018 0.000 0.952 33 R CB -0.494 29.788 30.300 -0.030 0.000 0.854 33 R HN 0.234 nan 8.270 nan 0.000 0.436 34 A N 0.370 123.177 122.820 -0.022 0.000 1.873 34 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 34 A C 2.040 179.558 177.584 -0.111 0.000 1.186 34 A CA 1.248 53.257 52.037 -0.046 0.000 0.616 34 A CB -0.760 18.233 19.000 -0.011 0.000 0.823 34 A HN 0.513 nan 8.150 nan 0.000 0.442 35 F N 0.628 120.326 119.950 -0.421 0.000 2.098 35 F HA -0.090 4.437 4.527 -0.000 0.000 0.294 35 F C 1.993 177.667 175.800 -0.211 0.000 1.107 35 F CA 1.851 59.598 58.000 -0.420 0.000 1.234 35 F CB -0.231 38.275 39.000 -0.823 0.000 1.002 35 F HN 0.240 nan 8.300 nan 0.000 0.472 36 D N 0.228 120.613 120.400 -0.024 0.000 2.149 36 D HA -0.286 4.354 4.640 -0.000 0.000 0.194 36 D C 2.171 178.384 176.300 -0.145 0.000 1.001 36 D CA 1.851 55.822 54.000 -0.048 0.000 0.849 36 D CB -0.390 40.423 40.800 0.021 0.000 0.939 36 D HN 0.628 nan 8.370 nan 0.000 0.449 37 Q N -0.481 119.245 119.800 -0.123 0.000 2.096 37 Q HA -0.029 4.311 4.340 -0.000 0.000 0.197 37 Q C 2.188 178.099 176.000 -0.148 0.000 0.964 37 Q CA 1.658 57.398 55.803 -0.106 0.000 0.838 37 Q CB -0.525 28.172 28.738 -0.068 0.000 0.906 37 Q HN 0.186 nan 8.270 nan 0.000 0.444 38 G N 0.984 109.660 108.800 -0.206 0.000 2.446 38 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 38 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 38 G C 1.559 176.297 174.900 -0.269 0.000 1.168 38 G CA 1.024 45.994 45.100 -0.216 0.000 0.771 38 G HN 0.529 nan 8.290 nan 0.000 0.551 39 A N 0.866 123.395 122.820 -0.486 0.000 1.930 39 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 39 A C 2.091 179.578 177.584 -0.162 0.000 1.175 39 A CA 2.040 53.830 52.037 -0.411 0.000 0.627 39 A CB -0.341 18.253 19.000 -0.676 0.000 0.815 39 A HN 0.277 nan 8.150 nan 0.000 0.443 40 D N 0.305 120.610 120.400 -0.159 0.000 2.117 40 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 40 D C 2.251 178.559 176.300 0.013 0.000 0.987 40 D CA 1.520 55.476 54.000 -0.073 0.000 0.829 40 D CB -0.477 40.281 40.800 -0.070 0.000 0.961 40 D HN 0.411 nan 8.370 nan 0.000 0.460 41 A N 1.032 123.832 122.820 -0.033 0.000 1.835 41 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 41 A C 2.413 180.020 177.584 0.038 0.000 1.199 41 A CA 1.136 53.163 52.037 -0.016 0.000 0.615 41 A CB -0.978 17.994 19.000 -0.047 0.000 0.838 41 A HN 0.180 nan 8.150 nan 0.000 0.444 42 I N -1.914 118.677 120.570 0.034 0.000 2.185 42 I HA -0.357 3.813 4.170 -0.000 0.000 0.246 42 I C 2.438 178.635 176.117 0.134 0.000 1.088 42 I CA 2.143 63.496 61.300 0.088 0.000 1.347 42 I CB -0.497 37.523 38.000 0.033 0.000 1.041 42 I HN 0.542 nan 8.210 nan 0.000 0.415 43 Y N 1.997 122.294 120.300 -0.005 0.000 2.283 43 Y HA -0.324 4.226 4.550 -0.000 0.000 0.285 43 Y C 2.304 178.216 175.900 0.019 0.000 1.176 43 Y CA 1.963 60.068 58.100 0.009 0.000 1.229 43 Y CB -0.311 38.145 38.460 -0.008 0.000 0.975 43 Y HN 0.405 nan 8.280 nan 0.000 0.537 44 E N -1.365 118.902 120.200 0.110 0.000 2.482 44 E HA -0.170 4.180 4.350 -0.000 0.000 0.200 44 E C 0.218 176.717 176.600 -0.167 0.000 1.147 44 E CA 0.464 56.854 56.400 -0.017 0.000 0.912 44 E CB -0.560 29.096 29.700 -0.073 0.000 0.938 44 E HN 0.486 nan 8.360 nan 0.000 0.519 45 H N 0.647 119.681 119.070 -0.058 0.000 2.579 45 H HA 0.339 4.895 4.556 -0.000 0.000 0.289 45 H C -0.658 174.617 175.328 -0.089 0.000 1.270 45 H CA -0.053 55.958 56.048 -0.062 0.000 1.060 45 H CB 0.112 29.842 29.762 -0.053 0.000 1.554 45 H HN 0.286 nan 8.280 nan 0.000 0.515 46 I N 1.441 121.974 120.570 -0.061 0.000 2.834 46 I HA 0.019 4.189 4.170 -0.000 0.000 0.276 46 I C -0.433 175.663 176.117 -0.035 0.000 1.522 46 I CA -0.338 60.919 61.300 -0.071 0.000 0.858 46 I CB 0.164 38.055 38.000 -0.182 0.000 1.585 46 I HN 0.048 nan 8.210 nan 0.000 0.574 47 N N 4.395 123.078 118.700 -0.027 0.000 3.105 47 N HA -0.016 4.724 4.740 -0.000 0.000 0.309 47 N C 0.550 176.078 175.510 0.031 0.000 1.291 47 N CA 0.285 53.335 53.050 -0.000 0.000 1.153 47 N CB 0.390 38.868 38.487 -0.015 0.000 1.447 47 N HN 0.709 nan 8.380 nan 0.000 0.555 48 E N 0.700 120.922 120.200 0.035 0.000 3.416 48 E HA 0.103 4.453 4.350 -0.000 0.000 0.363 48 E C 1.577 178.216 176.600 0.065 0.000 0.572 48 E CA -0.079 56.344 56.400 0.037 0.000 1.746 48 E CB -0.182 29.527 29.700 0.015 0.000 2.273 48 E HN 0.224 nan 8.360 nan 0.000 0.514 49 G N 1.326 110.161 108.800 0.058 0.000 2.564 49 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 49 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 49 G C 0.758 175.724 174.900 0.111 0.000 1.124 49 G CA 0.188 45.324 45.100 0.060 0.000 0.764 49 G HN 0.293 nan 8.290 nan 0.000 0.550 50 K N 0.862 121.349 120.400 0.145 0.000 2.255 50 K HA -0.111 4.209 4.320 -0.000 0.000 0.245 50 K C 1.523 178.277 176.600 0.257 0.000 1.352 50 K CA -0.317 56.100 56.287 0.216 0.000 1.315 50 K CB -0.329 32.287 32.500 0.193 0.000 0.732 50 K HN 0.281 nan 8.250 nan 0.000 0.526 51 L N 2.642 123.995 121.223 0.217 0.000 2.103 51 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 51 L C 1.679 178.628 176.870 0.132 0.000 1.080 51 L CA 1.813 56.781 54.840 0.214 0.000 0.764 51 L CB -0.450 41.608 42.059 -0.002 0.000 0.890 51 L HN 0.727 nan 8.230 nan 0.000 0.435 52 W N 0.209 121.559 121.300 0.084 0.000 2.355 52 W HA -0.180 4.480 4.660 -0.000 0.000 0.309 52 W C 2.746 179.263 176.519 -0.003 0.000 1.206 52 W CA 1.037 58.389 57.345 0.012 0.000 1.284 52 W CB -0.381 29.081 29.460 0.004 0.000 1.145 52 W HN -0.007 nan 8.180 nan 0.000 0.502 53 K N -0.166 120.410 120.400 0.292 0.000 2.097 53 K HA -0.259 4.061 4.320 -0.000 0.000 0.206 53 K C 1.981 178.736 176.600 0.259 0.000 1.049 53 K CA 1.955 58.373 56.287 0.220 0.000 0.933 53 K CB -0.332 32.297 32.500 0.215 0.000 0.717 53 K HN 0.402 nan 8.250 nan 0.000 0.442 54 H N -0.349 118.833 119.070 0.186 0.000 2.395 54 H HA 0.008 4.564 4.556 -0.000 0.000 0.299 54 H C 1.793 177.192 175.328 0.120 0.000 1.070 54 H CA 1.598 57.757 56.048 0.185 0.000 1.356 54 H CB -0.263 29.549 29.762 0.084 0.000 1.401 54 H HN 0.134 nan 8.280 nan 0.000 0.524 55 I N 0.858 121.018 120.570 -0.683 0.000 2.236 55 I HA -0.306 3.864 4.170 -0.000 0.000 0.249 55 I C 2.254 178.202 176.117 -0.280 0.000 1.102 55 I CA 1.716 62.660 61.300 -0.593 0.000 1.365 55 I CB -0.268 37.517 38.000 -0.359 0.000 1.051 55 I HN 0.380 nan 8.210 nan 0.000 0.420 56 K N -0.469 119.814 120.400 -0.195 0.000 2.057 56 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 56 K C 2.019 178.476 176.600 -0.238 0.000 1.050 56 K CA 1.413 57.570 56.287 -0.215 0.000 0.935 56 K CB -0.224 32.114 32.500 -0.269 0.000 0.715 56 K HN 0.435 nan 8.250 nan 0.000 0.439 57 H N 0.406 119.454 119.070 -0.038 0.000 2.299 57 H HA 0.006 4.562 4.556 -0.000 0.000 0.302 57 H C 0.665 175.989 175.328 -0.007 0.000 1.078 57 H CA 1.190 57.235 56.048 -0.005 0.000 1.323 57 H CB 0.156 29.935 29.762 0.028 0.000 1.381 57 H HN -0.036 nan 8.280 nan 0.000 0.498 58 K N 0.000 120.461 120.400 0.102 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.324 56.287 0.062 0.000 0.838 58 K CB 0.000 32.569 32.500 0.114 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543