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 3h1h_1_W DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEASE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.590 177.584 0.010 0.000 1.274 4 A CA 0.000 52.042 52.037 0.009 0.000 0.836 4 A CB 0.000 19.005 19.000 0.009 0.000 0.831 5 L N 2.262 123.492 121.223 0.012 0.000 2.056 5 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 5 L C 2.277 179.159 176.870 0.021 0.000 1.078 5 L CA 1.485 56.329 54.840 0.007 0.000 0.749 5 L CB -0.427 41.639 42.059 0.011 0.000 0.901 5 L HN 0.825 nan 8.230 nan 0.000 0.433 6 L N -0.418 120.834 121.223 0.049 0.000 2.046 6 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 6 L C 2.850 179.781 176.870 0.103 0.000 1.077 6 L CA 1.304 56.200 54.840 0.095 0.000 0.747 6 L CB -0.545 41.566 42.059 0.088 0.000 0.896 6 L HN 0.292 nan 8.230 nan 0.000 0.432 7 R N 0.143 120.678 120.500 0.059 0.000 2.061 7 R HA -0.177 4.163 4.340 -0.000 0.000 0.230 7 R C 2.391 178.739 176.300 0.081 0.000 1.140 7 R CA 1.573 57.706 56.100 0.055 0.000 0.940 7 R CB -0.125 30.185 30.300 0.018 0.000 0.839 7 R HN 0.356 nan 8.270 nan 0.000 0.429 8 Q N -0.181 119.636 119.800 0.029 0.000 2.030 8 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 8 Q C 2.200 178.159 176.000 -0.068 0.000 0.986 8 Q CA 1.829 57.628 55.803 -0.006 0.000 0.843 8 Q CB -0.254 28.468 28.738 -0.027 0.000 0.904 8 Q HN 0.465 nan 8.270 nan 0.000 0.420 9 A N 0.706 123.453 122.820 -0.123 0.000 1.869 9 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 9 A C 1.937 179.223 177.584 -0.496 0.000 1.203 9 A CA 1.915 53.724 52.037 -0.379 0.000 0.638 9 A CB -1.332 17.468 19.000 -0.333 0.000 0.831 9 A HN 0.574 nan 8.150 nan 0.000 0.450 10 Y N 1.168 121.326 120.300 -0.238 0.000 2.040 10 Y HA -0.296 4.254 4.550 -0.000 0.000 0.275 10 Y C 2.814 178.683 175.900 -0.052 0.000 1.171 10 Y CA 2.304 60.394 58.100 -0.017 0.000 1.123 10 Y CB -0.572 37.953 38.460 0.108 0.000 0.963 10 Y HN 0.311 nan 8.280 nan 0.000 0.493 11 S N 0.212 116.011 115.700 0.165 0.000 2.365 11 S HA -0.280 4.190 4.470 -0.000 0.000 0.221 11 S C 2.173 176.718 174.600 -0.091 0.000 1.037 11 S CA 1.623 59.867 58.200 0.073 0.000 1.060 11 S CB -0.991 62.270 63.200 0.102 0.000 0.974 11 S HN 0.670 nan 8.310 nan 0.000 0.427 12 A N 0.151 122.896 122.820 -0.124 0.000 2.016 12 A HA 0.222 4.542 4.320 -0.000 0.000 0.217 12 A C 1.950 179.418 177.584 -0.193 0.000 1.162 12 A CA 0.819 52.774 52.037 -0.136 0.000 0.662 12 A CB -0.287 18.642 19.000 -0.118 0.000 0.812 12 A HN 0.459 nan 8.150 nan 0.000 0.450 13 L N -3.155 117.856 121.223 -0.353 0.000 2.433 13 L HA 0.242 4.582 4.340 -0.000 0.000 0.200 13 L C 2.009 178.784 176.870 -0.157 0.000 1.059 13 L CA 0.421 55.029 54.840 -0.387 0.000 0.835 13 L CB -0.368 41.253 42.059 -0.729 0.000 1.076 13 L HN 0.365 nan 8.230 nan 0.000 0.481 14 F N -0.128 119.727 119.950 -0.158 0.000 2.698 14 F HA 0.133 4.660 4.527 -0.000 0.000 0.295 14 F C 2.645 178.334 175.800 -0.185 0.000 1.124 14 F CA -0.160 57.807 58.000 -0.055 0.000 1.426 14 F CB 0.072 39.044 39.000 -0.045 0.000 1.120 14 F HN -0.058 nan 8.300 nan 0.000 0.583 15 R N 1.275 121.597 120.500 -0.296 0.000 2.064 15 R HA 0.002 4.342 4.340 -0.000 0.000 0.228 15 R C 0.708 176.963 176.300 -0.076 0.000 1.144 15 R CA 0.869 56.766 56.100 -0.338 0.000 0.932 15 R CB -0.005 30.087 30.300 -0.347 0.000 0.833 15 R HN 0.065 nan 8.270 nan 0.000 0.429 16 R N 0.503 120.986 120.500 -0.028 0.000 2.347 16 R HA 0.046 4.386 4.340 -0.000 0.000 0.304 16 R C 0.989 177.328 176.300 0.066 0.000 1.072 16 R CA -0.087 56.021 56.100 0.013 0.000 0.980 16 R CB 1.180 31.485 30.300 0.009 0.000 0.986 16 R HN 0.262 nan 8.270 nan 0.000 0.448 17 T N 0.694 115.270 114.554 0.037 0.000 2.737 17 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 17 T C 1.961 176.713 174.700 0.087 0.000 1.040 17 T CA 2.027 64.148 62.100 0.036 0.000 1.142 17 T CB -0.097 68.754 68.868 -0.029 0.000 0.861 17 T HN 0.745 nan 8.240 nan 0.000 0.456 18 S N 2.027 117.762 115.700 0.058 0.000 2.356 18 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 18 S C 2.338 176.985 174.600 0.079 0.000 1.032 18 S CA 1.817 60.050 58.200 0.056 0.000 1.005 18 S CB -1.276 61.943 63.200 0.031 0.000 0.867 18 S HN 0.725 nan 8.310 nan 0.000 0.449 19 T N -1.556 113.044 114.554 0.078 0.000 2.951 19 T HA 0.058 4.408 4.350 -0.000 0.000 0.268 19 T C 1.471 176.241 174.700 0.117 0.000 1.073 19 T CA 0.691 62.828 62.100 0.063 0.000 1.134 19 T CB -0.772 68.105 68.868 0.015 0.000 0.884 19 T HN 0.302 nan 8.240 nan 0.000 0.479 20 F N 2.746 122.717 119.950 0.036 0.000 2.134 20 F HA 0.174 4.701 4.527 -0.000 0.000 0.299 20 F C 2.596 178.428 175.800 0.054 0.000 1.097 20 F CA 0.719 58.772 58.000 0.089 0.000 1.264 20 F CB -0.858 38.179 39.000 0.061 0.000 1.001 20 F HN 0.272 nan 8.300 nan 0.000 0.479 21 A N 0.098 123.129 122.820 0.352 0.000 1.877 21 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 21 A C 2.132 179.780 177.584 0.106 0.000 1.186 21 A CA 1.657 53.826 52.037 0.219 0.000 0.620 21 A CB -1.284 17.797 19.000 0.134 0.000 0.822 21 A HN 0.440 nan 8.150 nan 0.000 0.443 22 L N -0.284 120.983 121.223 0.074 0.000 2.079 22 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 22 L C 2.613 179.489 176.870 0.010 0.000 1.081 22 L CA 2.529 57.390 54.840 0.034 0.000 0.752 22 L CB -0.701 41.371 42.059 0.021 0.000 0.896 22 L HN 0.397 nan 8.230 nan 0.000 0.433 23 T N -1.540 113.006 114.554 -0.013 0.000 2.708 23 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 23 T C 1.927 176.596 174.700 -0.053 0.000 1.037 23 T CA 1.585 63.653 62.100 -0.054 0.000 1.146 23 T CB -0.278 68.524 68.868 -0.110 0.000 0.865 23 T HN 0.168 nan 8.240 nan 0.000 0.435 24 V N 1.224 121.105 119.914 -0.056 0.000 2.392 24 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 24 V C 2.533 178.626 176.094 -0.001 0.000 1.059 24 V CA 1.293 63.575 62.300 -0.030 0.000 1.051 24 V CB -0.741 31.112 31.823 0.050 0.000 0.658 24 V HN 0.306 nan 8.190 nan 0.000 0.455 25 V N -0.494 119.430 119.914 0.017 0.000 2.231 25 V HA -0.182 3.938 4.120 -0.000 0.000 0.240 25 V C 2.311 178.419 176.094 0.024 0.000 1.039 25 V CA 1.940 64.254 62.300 0.023 0.000 0.998 25 V CB -0.615 31.223 31.823 0.026 0.000 0.639 25 V HN 0.497 nan 8.190 nan 0.000 0.451 26 L N 1.421 122.655 121.223 0.019 0.000 2.081 26 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 26 L C 2.236 179.127 176.870 0.034 0.000 1.080 26 L CA 2.511 57.364 54.840 0.023 0.000 0.754 26 L CB -1.265 40.800 42.059 0.011 0.000 0.893 26 L HN 0.322 nan 8.230 nan 0.000 0.433 27 G N -1.318 107.495 108.800 0.023 0.000 2.418 27 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 27 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 27 G C 1.583 176.532 174.900 0.081 0.000 1.158 27 G CA 0.825 45.948 45.100 0.038 0.000 0.771 27 G HN 0.655 nan 8.290 nan 0.000 0.545 28 A N 0.198 123.051 122.820 0.056 0.000 1.873 28 A HA 0.103 4.423 4.320 -0.000 0.000 0.215 28 A C 2.605 180.276 177.584 0.145 0.000 1.186 28 A CA 1.744 53.835 52.037 0.090 0.000 0.616 28 A CB -0.733 18.290 19.000 0.037 0.000 0.823 28 A HN 0.251 nan 8.150 nan 0.000 0.442 29 V N 0.420 120.390 119.914 0.093 0.000 2.282 29 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 29 V C 2.575 178.725 176.094 0.093 0.000 1.057 29 V CA 2.245 64.595 62.300 0.082 0.000 1.032 29 V CB -0.859 30.996 31.823 0.053 0.000 0.645 29 V HN 0.574 nan 8.190 nan 0.000 0.447 30 L N -1.534 119.748 121.223 0.098 0.000 2.109 30 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 30 L C 2.372 179.313 176.870 0.119 0.000 1.086 30 L CA 1.584 56.477 54.840 0.089 0.000 0.760 30 L CB -0.645 41.461 42.059 0.077 0.000 0.910 30 L HN 0.357 nan 8.230 nan 0.000 0.437 31 F N 1.170 121.141 119.950 0.036 0.000 2.171 31 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 31 F C 2.500 178.358 175.800 0.096 0.000 1.090 31 F CA 1.794 59.825 58.000 0.053 0.000 1.293 31 F CB -0.075 38.932 39.000 0.011 0.000 1.013 31 F HN 0.094 nan 8.300 nan 0.000 0.486 32 E N 0.590 120.908 120.200 0.197 0.000 2.005 32 E HA -0.317 4.033 4.350 -0.000 0.000 0.198 32 E C 2.542 179.148 176.600 0.011 0.000 1.010 32 E CA 1.372 57.847 56.400 0.125 0.000 0.825 32 E CB -0.480 29.309 29.700 0.149 0.000 0.769 32 E HN 0.382 nan 8.360 nan 0.000 0.456 33 R N 0.010 120.524 120.500 0.023 0.000 2.165 33 R HA -0.260 4.080 4.340 -0.000 0.000 0.254 33 R C 2.025 178.300 176.300 -0.041 0.000 1.153 33 R CA 1.919 58.019 56.100 0.000 0.000 0.971 33 R CB -0.342 29.966 30.300 0.013 0.000 0.878 33 R HN 0.269 nan 8.270 nan 0.000 0.449 34 A N -0.481 122.292 122.820 -0.079 0.000 1.943 34 A HA -0.038 4.282 4.320 -0.000 0.000 0.213 34 A C 1.841 179.323 177.584 -0.170 0.000 1.181 34 A CA 0.497 52.470 52.037 -0.108 0.000 0.653 34 A CB -0.490 18.458 19.000 -0.087 0.000 0.833 34 A HN 0.487 nan 8.150 nan 0.000 0.451 35 F N 1.355 121.017 119.950 -0.479 0.000 2.186 35 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 35 F C 1.739 177.398 175.800 -0.234 0.000 1.090 35 F CA 1.762 59.462 58.000 -0.501 0.000 1.307 35 F CB -0.032 38.413 39.000 -0.925 0.000 1.019 35 F HN 0.219 nan 8.300 nan 0.000 0.489 36 D N 0.066 120.371 120.400 -0.159 0.000 2.075 36 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 36 D C 2.214 178.403 176.300 -0.185 0.000 0.985 36 D CA 1.447 55.350 54.000 -0.162 0.000 0.834 36 D CB -0.748 40.036 40.800 -0.026 0.000 0.987 36 D HN 0.391 nan 8.370 nan 0.000 0.452 37 Q N 0.273 120.002 119.800 -0.117 0.000 2.118 37 Q HA -0.176 4.164 4.340 -0.000 0.000 0.211 37 Q C 2.233 178.165 176.000 -0.114 0.000 0.998 37 Q CA 1.783 57.534 55.803 -0.087 0.000 0.872 37 Q CB -0.457 28.245 28.738 -0.060 0.000 0.925 37 Q HN 0.317 nan 8.270 nan 0.000 0.414 38 G N 0.221 108.920 108.800 -0.169 0.000 2.459 38 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 38 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 38 G C 1.453 176.234 174.900 -0.199 0.000 1.183 38 G CA 1.012 46.009 45.100 -0.171 0.000 0.776 38 G HN 0.467 nan 8.290 nan 0.000 0.552 39 A N 0.864 123.467 122.820 -0.362 0.000 1.902 39 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 39 A C 2.101 179.622 177.584 -0.106 0.000 1.181 39 A CA 2.040 53.889 52.037 -0.314 0.000 0.623 39 A CB -0.470 18.185 19.000 -0.575 0.000 0.818 39 A HN 0.322 nan 8.150 nan 0.000 0.443 40 D N 0.135 120.478 120.400 -0.094 0.000 2.104 40 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 40 D C 2.314 178.664 176.300 0.084 0.000 0.994 40 D CA 1.532 55.547 54.000 0.024 0.000 0.830 40 D CB -0.354 40.449 40.800 0.004 0.000 0.959 40 D HN 0.423 nan 8.370 nan 0.000 0.452 41 A N 1.418 124.252 122.820 0.024 0.000 1.859 41 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 41 A C 2.416 180.045 177.584 0.075 0.000 1.198 41 A CA 1.289 53.349 52.037 0.039 0.000 0.629 41 A CB -0.923 18.073 19.000 -0.008 0.000 0.830 41 A HN 0.201 nan 8.150 nan 0.000 0.446 42 I N -2.055 118.547 120.570 0.053 0.000 2.163 42 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 42 I C 2.402 178.606 176.117 0.145 0.000 1.085 42 I CA 1.847 63.197 61.300 0.084 0.000 1.347 42 I CB -0.458 37.572 38.000 0.049 0.000 1.044 42 I HN 0.418 nan 8.210 nan 0.000 0.408 43 F N 1.918 121.874 119.950 0.010 0.000 2.134 43 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 43 F C 2.461 178.288 175.800 0.045 0.000 1.097 43 F CA 1.758 59.769 58.000 0.018 0.000 1.264 43 F CB -0.284 38.712 39.000 -0.006 0.000 1.001 43 F HN 0.071 nan 8.300 nan 0.000 0.479 44 E N -1.280 118.962 120.200 0.071 0.000 2.047 44 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 44 E C 2.279 178.898 176.600 0.033 0.000 0.987 44 E CA 1.204 57.625 56.400 0.035 0.000 0.799 44 E CB -0.713 29.090 29.700 0.173 0.000 0.752 44 E HN 0.552 nan 8.360 nan 0.000 0.449 45 H N 1.331 120.393 119.070 -0.014 0.000 2.352 45 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 45 H C 2.137 177.432 175.328 -0.056 0.000 1.097 45 H CA 1.179 57.211 56.048 -0.027 0.000 1.311 45 H CB -0.075 29.673 29.762 -0.023 0.000 1.377 45 H HN 0.122 nan 8.280 nan 0.000 0.504 46 L N 0.631 121.797 121.223 -0.095 0.000 2.447 46 L HA -0.137 4.203 4.340 -0.000 0.000 0.225 46 L C 0.762 177.481 176.870 -0.251 0.000 1.148 46 L CA 0.850 55.588 54.840 -0.169 0.000 0.808 46 L CB -0.111 41.884 42.059 -0.107 0.000 0.928 46 L HN 0.299 nan 8.230 nan 0.000 0.448 47 N N -0.561 117.975 118.700 -0.273 0.000 2.497 47 N HA 0.073 4.813 4.740 -0.000 0.000 0.284 47 N C -0.454 175.028 175.510 -0.047 0.000 1.459 47 N CA -0.108 52.803 53.050 -0.233 0.000 0.899 47 N CB 0.631 38.870 38.487 -0.414 0.000 1.316 47 N HN 0.120 nan 8.380 nan 0.000 0.500 48 E N 0.206 120.378 120.200 -0.047 0.000 2.568 48 E HA -0.019 4.331 4.350 -0.000 0.000 0.262 48 E C 1.195 177.886 176.600 0.151 0.000 0.961 48 E CA 0.715 57.138 56.400 0.039 0.000 0.945 48 E CB 0.479 30.091 29.700 -0.147 0.000 0.924 48 E HN 0.565 nan 8.360 nan 0.000 0.467 49 G N 3.509 112.572 108.800 0.438 0.000 2.186 49 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.266 49 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.266 49 G C 0.944 175.947 174.900 0.171 0.000 0.982 49 G CA 1.206 46.493 45.100 0.312 0.000 0.670 49 G HN 0.526 nan 8.290 nan 0.000 0.533 50 K N -0.890 119.551 120.400 0.068 0.000 2.335 50 K HA 0.373 4.693 4.320 -0.000 0.000 0.195 50 K C 1.226 177.744 176.600 -0.136 0.000 1.058 50 K CA -0.039 56.217 56.287 -0.053 0.000 0.988 50 K CB 0.284 32.741 32.500 -0.072 0.000 0.880 50 K HN 0.389 nan 8.250 nan 0.000 0.513 51 L N 1.208 122.187 121.223 -0.407 0.000 2.395 51 L HA 0.059 4.399 4.340 -0.000 0.000 0.269 51 L C 1.301 178.068 176.870 -0.172 0.000 1.133 51 L CA -0.457 54.172 54.840 -0.352 0.000 0.812 51 L CB 0.491 42.201 42.059 -0.582 0.000 1.125 51 L HN 0.332 nan 8.230 nan 0.000 0.452 52 W N 3.226 124.428 121.300 -0.163 0.000 2.321 52 W HA -0.271 4.389 4.660 -0.000 0.000 0.306 52 W C 2.077 178.557 176.519 -0.065 0.000 1.217 52 W CA 1.872 59.160 57.345 -0.096 0.000 1.257 52 W CB 0.114 29.530 29.460 -0.074 0.000 1.145 52 W HN 0.790 nan 8.180 nan 0.000 0.509 53 K N -0.183 120.224 120.400 0.012 0.000 2.127 53 K HA -0.286 4.034 4.320 -0.000 0.000 0.208 53 K C 1.762 178.370 176.600 0.014 0.000 1.047 53 K CA 2.337 58.630 56.287 0.010 0.000 0.927 53 K CB -0.688 31.880 32.500 0.113 0.000 0.716 53 K HN 0.397 nan 8.250 nan 0.000 0.450 54 H N -0.233 118.739 119.070 -0.164 0.000 2.317 54 H HA -0.005 4.551 4.556 -0.000 0.000 0.304 54 H C 2.201 177.290 175.328 -0.398 0.000 1.067 54 H CA 1.266 57.202 56.048 -0.186 0.000 1.352 54 H CB -0.036 29.663 29.762 -0.106 0.000 1.398 54 H HN 0.359 nan 8.280 nan 0.000 0.510 55 I N -0.072 120.302 120.570 -0.326 0.000 3.578 55 I HA 0.013 4.183 4.170 -0.000 0.000 0.295 55 I C 2.157 177.795 176.117 -0.800 0.000 1.280 55 I CA 0.458 61.436 61.300 -0.536 0.000 1.347 55 I CB -0.058 37.821 38.000 -0.201 0.000 1.051 55 I HN 0.037 nan 8.210 nan 0.000 0.460 56 K N 2.380 122.186 120.400 -0.990 0.000 2.089 56 K HA -0.312 4.008 4.320 -0.000 0.000 0.210 56 K C 2.193 178.529 176.600 -0.441 0.000 1.048 56 K CA 2.689 58.339 56.287 -1.062 0.000 0.926 56 K CB -0.477 31.489 32.500 -0.890 0.000 0.714 56 K HN 0.740 nan 8.250 nan 0.000 0.448 57 H N 0.151 119.100 119.070 -0.201 0.000 2.390 57 H HA -0.091 4.465 4.556 -0.000 0.000 0.298 57 H C 1.484 176.731 175.328 -0.136 0.000 1.106 57 H CA 1.815 57.790 56.048 -0.122 0.000 1.297 57 H CB -0.535 29.164 29.762 -0.105 0.000 1.375 57 H HN 0.260 nan 8.280 nan 0.000 0.509 58 K N -0.079 120.398 120.400 0.129 0.000 2.160 58 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 58 K C 0.753 177.060 176.600 -0.488 0.000 1.047 58 K CA 1.884 58.028 56.287 -0.239 0.000 0.930 58 K CB -0.143 31.966 32.500 -0.651 0.000 0.720 58 K HN 0.502 nan 8.250 nan 0.000 0.450 59 Y N 0.065 120.356 120.300 -0.015 0.000 2.500 59 Y HA 0.184 4.734 4.550 -0.000 0.000 0.246 59 Y C 0.270 176.200 175.900 0.050 0.000 1.146 59 Y CA -0.722 57.400 58.100 0.037 0.000 1.230 59 Y CB 0.095 38.610 38.460 0.091 0.000 1.214 59 Y HN -0.010 nan 8.280 nan 0.000 0.526 60 E N 2.298 122.592 120.200 0.156 0.000 1.858 60 E HA 0.483 4.833 4.350 -0.000 0.000 0.267 60 E C -0.491 176.157 176.600 0.081 0.000 1.215 60 E CA -0.117 56.354 56.400 0.119 0.000 0.952 60 E CB -0.181 29.567 29.700 0.079 0.000 1.058 60 E HN 0.289 nan 8.360 nan 0.000 0.407 61 A N 3.842 126.713 122.820 0.084 0.000 3.044 61 A HA 0.181 4.501 4.320 -0.000 0.000 0.289 61 A C 0.568 178.184 177.584 0.055 0.000 1.236 61 A CA -0.226 51.844 52.037 0.054 0.000 0.871 61 A CB 0.077 19.098 19.000 0.035 0.000 1.424 61 A HN 0.613 nan 8.150 nan 0.000 0.564 62 S N 0.267 115.998 115.700 0.052 0.000 2.325 62 S HA 0.498 4.968 4.470 -0.000 0.000 0.213 62 S C 0.942 175.562 174.600 0.034 0.000 1.031 62 S CA 1.711 59.938 58.200 0.046 0.000 0.984 62 S CB -0.242 62.984 63.200 0.044 0.000 0.939 62 S HN 2.163 nan 8.310 nan 0.000 0.438 63 E N 0.000 120.216 120.200 0.027 0.000 2.725 63 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 63 E CA 0.000 nan 56.400 nan 0.000 0.976 63 E CB 0.000 nan 29.700 nan 0.000 0.812 63 E HN 0.000 nan 8.360 nan 0.000 0.440