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 1sqq_1_J DATA FIRST_RESID 3 DATA SEQUENCE PTLTARLYSL LFRRTSTFAL TIVVGALFFE RAFDQGADAI YEHINEGKLW DATA SEQUENCE KHIKHKYEN 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.312 177.300 0.020 0.000 1.155 3 P CA 0.000 63.108 63.100 0.014 0.000 0.800 3 P CB 0.000 31.707 31.700 0.011 0.000 0.726 4 T N 0.443 115.008 114.554 0.019 0.000 3.327 4 T HA 0.385 4.735 4.350 -0.000 0.000 0.241 4 T C 0.966 175.680 174.700 0.024 0.000 0.907 4 T CA 0.100 62.214 62.100 0.023 0.000 0.931 4 T CB 0.280 69.158 68.868 0.017 0.000 1.112 4 T HN 0.038 nan 8.240 nan 0.000 0.589 5 L N 0.819 122.060 121.223 0.030 0.000 2.541 5 L HA 0.082 4.422 4.340 -0.000 0.000 0.187 5 L C 2.675 179.568 176.870 0.039 0.000 1.098 5 L CA 0.474 55.329 54.840 0.025 0.000 0.846 5 L CB -0.149 41.924 42.059 0.023 0.000 1.151 5 L HN 0.353 nan 8.230 nan 0.000 0.492 6 T N -1.550 113.046 114.554 0.069 0.000 2.788 6 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 6 T C 1.810 176.598 174.700 0.146 0.000 1.044 6 T CA 0.923 63.098 62.100 0.125 0.000 1.139 6 T CB -0.652 68.300 68.868 0.141 0.000 0.867 6 T HN 0.334 nan 8.240 nan 0.000 0.454 7 A N 1.929 124.811 122.820 0.103 0.000 1.917 7 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 7 A C 2.539 180.195 177.584 0.120 0.000 1.182 7 A CA 1.768 53.875 52.037 0.116 0.000 0.633 7 A CB -0.716 18.326 19.000 0.070 0.000 0.819 7 A HN 0.462 nan 8.150 nan 0.000 0.448 8 R N -0.968 119.566 120.500 0.056 0.000 2.093 8 R HA 0.126 4.466 4.340 -0.000 0.000 0.224 8 R C 2.072 178.345 176.300 -0.045 0.000 1.101 8 R CA 0.609 56.715 56.100 0.010 0.000 0.979 8 R CB -0.299 29.995 30.300 -0.010 0.000 0.877 8 R HN 0.529 nan 8.270 nan 0.000 0.441 9 L N 0.036 121.215 121.223 -0.073 0.000 2.079 9 L HA -0.256 4.083 4.340 -0.000 0.000 0.210 9 L C 2.234 178.907 176.870 -0.328 0.000 1.081 9 L CA 1.616 56.295 54.840 -0.269 0.000 0.752 9 L CB -0.512 41.385 42.059 -0.270 0.000 0.896 9 L HN 0.274 nan 8.230 nan 0.000 0.433 10 Y N 0.068 120.332 120.300 -0.060 0.000 2.153 10 Y HA -0.203 4.347 4.550 -0.000 0.000 0.289 10 Y C 2.866 178.804 175.900 0.063 0.000 1.127 10 Y CA 1.656 59.838 58.100 0.137 0.000 1.131 10 Y CB -0.296 38.287 38.460 0.205 0.000 0.995 10 Y HN 0.000 nan 8.280 nan 0.000 0.505 11 S N 0.424 116.092 115.700 -0.054 0.000 2.372 11 S HA -0.247 4.223 4.470 -0.000 0.000 0.227 11 S C 1.917 176.422 174.600 -0.158 0.000 1.044 11 S CA 2.071 60.201 58.200 -0.117 0.000 1.050 11 S CB -0.591 62.605 63.200 -0.007 0.000 0.901 11 S HN 0.509 nan 8.310 nan 0.000 0.447 12 L N -0.771 120.364 121.223 -0.147 0.000 2.556 12 L HA 0.301 4.641 4.340 -0.000 0.000 0.226 12 L C 1.170 177.958 176.870 -0.137 0.000 1.089 12 L CA 0.381 55.146 54.840 -0.126 0.000 0.864 12 L CB 0.235 42.227 42.059 -0.112 0.000 1.067 12 L HN 0.261 nan 8.230 nan 0.000 0.477 13 L N -3.960 117.153 121.223 -0.183 0.000 2.627 13 L HA 0.120 4.460 4.340 -0.000 0.000 0.253 13 L C 1.370 178.295 176.870 0.092 0.000 1.042 13 L CA -0.124 54.642 54.840 -0.124 0.000 1.110 13 L CB -0.027 41.867 42.059 -0.275 0.000 2.151 13 L HN -0.102 nan 8.230 nan 0.000 0.539 14 F N 0.947 120.913 119.950 0.028 0.000 2.615 14 F HA 0.126 4.653 4.527 -0.000 0.000 0.297 14 F C 2.494 178.178 175.800 -0.194 0.000 1.124 14 F CA 0.589 58.663 58.000 0.123 0.000 1.451 14 F CB -0.581 38.577 39.000 0.263 0.000 1.103 14 F HN -0.045 nan 8.300 nan 0.000 0.569 15 R N 0.789 121.129 120.500 -0.266 0.000 2.078 15 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 15 R C 0.532 176.750 176.300 -0.138 0.000 1.149 15 R CA 0.775 56.645 56.100 -0.384 0.000 0.916 15 R CB -0.141 29.886 30.300 -0.454 0.000 0.821 15 R HN 0.109 nan 8.270 nan 0.000 0.434 16 R N 0.797 121.252 120.500 -0.075 0.000 2.449 16 R HA 0.050 4.390 4.340 -0.000 0.000 0.296 16 R C 1.063 177.386 176.300 0.039 0.000 1.047 16 R CA -0.039 56.050 56.100 -0.018 0.000 1.018 16 R CB 0.523 30.820 30.300 -0.005 0.000 0.962 16 R HN 0.177 nan 8.270 nan 0.000 0.428 17 T N 1.618 116.185 114.554 0.023 0.000 2.652 17 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 17 T C 1.726 176.524 174.700 0.164 0.000 1.039 17 T CA 1.576 63.720 62.100 0.073 0.000 1.153 17 T CB -0.168 68.713 68.868 0.022 0.000 0.863 17 T HN 0.705 nan 8.240 nan 0.000 0.428 18 S N 0.717 116.476 115.700 0.099 0.000 1.904 18 S HA -0.341 4.129 4.470 -0.000 0.000 0.529 18 S C 2.151 176.818 174.600 0.112 0.000 0.923 18 S CA 3.255 61.506 58.200 0.084 0.000 3.320 18 S CB -1.414 61.816 63.200 0.050 0.000 2.316 18 S HN 0.868 nan 8.310 nan 0.000 0.572 19 T N -1.155 113.466 114.554 0.110 0.000 2.995 19 T HA 0.016 4.366 4.350 -0.000 0.000 0.269 19 T C 1.484 176.298 174.700 0.189 0.000 1.091 19 T CA 1.527 63.690 62.100 0.104 0.000 1.128 19 T CB -0.538 68.364 68.868 0.056 0.000 0.891 19 T HN 0.428 nan 8.240 nan 0.000 0.492 20 F N 2.836 122.839 119.950 0.087 0.000 2.069 20 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 20 F C 2.658 178.521 175.800 0.104 0.000 1.113 20 F CA 1.261 59.357 58.000 0.160 0.000 1.214 20 F CB -0.808 38.272 39.000 0.134 0.000 0.978 20 F HN 0.248 nan 8.300 nan 0.000 0.474 21 A N 0.021 122.967 122.820 0.211 0.000 1.933 21 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 21 A C 2.103 179.697 177.584 0.015 0.000 1.175 21 A CA 1.622 53.697 52.037 0.063 0.000 0.628 21 A CB -1.246 17.817 19.000 0.104 0.000 0.814 21 A HN 0.499 nan 8.150 nan 0.000 0.444 22 L N -0.327 120.924 121.223 0.047 0.000 2.042 22 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 22 L C 2.559 179.438 176.870 0.016 0.000 1.076 22 L CA 2.669 57.528 54.840 0.032 0.000 0.749 22 L CB -0.857 41.226 42.059 0.038 0.000 0.893 22 L HN 0.380 nan 8.230 nan 0.000 0.432 23 T N 0.091 114.649 114.554 0.007 0.000 2.622 23 T HA -0.232 4.118 4.350 -0.000 0.000 0.266 23 T C 1.849 176.520 174.700 -0.048 0.000 1.047 23 T CA 2.185 64.275 62.100 -0.017 0.000 1.159 23 T CB -0.503 68.364 68.868 -0.001 0.000 0.863 23 T HN 0.585 nan 8.240 nan 0.000 0.422 24 I N 0.792 121.280 120.570 -0.138 0.000 2.264 24 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 24 I C 2.136 178.214 176.117 -0.064 0.000 1.111 24 I CA 1.307 62.513 61.300 -0.157 0.000 1.382 24 I CB -0.640 37.182 38.000 -0.297 0.000 1.060 24 I HN 0.045 nan 8.210 nan 0.000 0.418 25 V N 0.563 120.459 119.914 -0.030 0.000 2.270 25 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 25 V C 2.678 178.803 176.094 0.052 0.000 1.043 25 V CA 1.852 64.157 62.300 0.007 0.000 1.014 25 V CB -0.839 30.990 31.823 0.011 0.000 0.645 25 V HN 0.423 nan 8.190 nan 0.000 0.447 26 V N 1.218 121.179 119.914 0.077 0.000 2.332 26 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 26 V C 2.619 178.874 176.094 0.269 0.000 1.055 26 V CA 2.319 64.721 62.300 0.170 0.000 1.038 26 V CB -1.381 30.536 31.823 0.157 0.000 0.651 26 V HN 0.636 nan 8.190 nan 0.000 0.450 27 G N -0.811 108.078 108.800 0.148 0.000 2.422 27 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 27 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 27 G C 1.730 176.739 174.900 0.183 0.000 1.140 27 G CA 0.896 46.081 45.100 0.143 0.000 0.775 27 G HN 0.610 nan 8.290 nan 0.000 0.545 28 A N 0.436 123.323 122.820 0.111 0.000 1.930 28 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 28 A C 2.331 180.035 177.584 0.199 0.000 1.175 28 A CA 1.481 53.588 52.037 0.115 0.000 0.627 28 A CB -0.316 18.704 19.000 0.033 0.000 0.815 28 A HN 0.479 nan 8.150 nan 0.000 0.443 29 L N -2.055 119.261 121.223 0.156 0.000 2.044 29 L HA 0.024 4.364 4.340 -0.000 0.000 0.205 29 L C 2.288 179.182 176.870 0.041 0.000 1.075 29 L CA 1.611 56.489 54.840 0.063 0.000 0.747 29 L CB -0.403 41.645 42.059 -0.019 0.000 0.903 29 L HN 0.309 nan 8.230 nan 0.000 0.435 30 F N -0.473 119.528 119.950 0.085 0.000 2.065 30 F HA -0.301 4.226 4.527 -0.000 0.000 0.298 30 F C 2.312 178.182 175.800 0.116 0.000 1.112 30 F CA 2.495 60.545 58.000 0.084 0.000 1.212 30 F CB -0.805 38.243 39.000 0.079 0.000 0.975 30 F HN 0.164 nan 8.300 nan 0.000 0.476 31 F N 1.109 121.197 119.950 0.229 0.000 2.087 31 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 31 F C 2.579 178.472 175.800 0.155 0.000 1.100 31 F CA 2.303 60.393 58.000 0.151 0.000 1.226 31 F CB -0.572 38.473 39.000 0.074 0.000 0.983 31 F HN 0.089 nan 8.300 nan 0.000 0.479 32 E N -0.057 120.251 120.200 0.180 0.000 2.152 32 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 32 E C 2.355 178.971 176.600 0.028 0.000 0.983 32 E CA 0.758 57.220 56.400 0.103 0.000 0.818 32 E CB -0.163 29.627 29.700 0.150 0.000 0.758 32 E HN 0.329 nan 8.360 nan 0.000 0.467 33 R N 1.008 121.515 120.500 0.012 0.000 2.103 33 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 33 R C 2.191 178.471 176.300 -0.034 0.000 1.132 33 R CA 2.330 58.420 56.100 -0.017 0.000 0.925 33 R CB -0.953 29.328 30.300 -0.031 0.000 0.842 33 R HN 0.172 nan 8.270 nan 0.000 0.430 34 A N -0.766 122.039 122.820 -0.025 0.000 1.969 34 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 34 A C 2.194 179.705 177.584 -0.123 0.000 1.169 34 A CA 1.319 53.330 52.037 -0.044 0.000 0.635 34 A CB -0.805 18.204 19.000 0.015 0.000 0.810 34 A HN 0.521 nan 8.150 nan 0.000 0.445 35 F N 0.912 120.608 119.950 -0.424 0.000 2.113 35 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 35 F C 1.924 177.588 175.800 -0.228 0.000 1.103 35 F CA 1.859 59.588 58.000 -0.451 0.000 1.248 35 F CB -0.165 38.326 39.000 -0.848 0.000 0.999 35 F HN 0.207 nan 8.300 nan 0.000 0.475 36 D N 0.099 120.417 120.400 -0.135 0.000 2.119 36 D HA -0.276 4.364 4.640 -0.000 0.000 0.199 36 D C 2.080 178.261 176.300 -0.199 0.000 0.987 36 D CA 1.691 55.600 54.000 -0.151 0.000 0.858 36 D CB -1.059 39.722 40.800 -0.033 0.000 1.008 36 D HN 0.417 nan 8.370 nan 0.000 0.450 37 Q N -0.230 119.493 119.800 -0.128 0.000 2.463 37 Q HA -0.320 4.020 4.340 -0.000 0.000 0.231 37 Q C 1.899 177.812 176.000 -0.144 0.000 1.097 37 Q CA 2.997 58.732 55.803 -0.114 0.000 0.992 37 Q CB -1.134 27.555 28.738 -0.082 0.000 0.999 37 Q HN 0.378 nan 8.270 nan 0.000 0.536 38 G N -1.288 107.394 108.800 -0.196 0.000 2.511 38 G HA2 0.123 4.083 3.960 -0.000 0.000 0.217 38 G HA3 0.123 4.083 3.960 -0.000 0.000 0.217 38 G C 1.269 176.012 174.900 -0.261 0.000 1.133 38 G CA 0.844 45.829 45.100 -0.191 0.000 0.792 38 G HN 0.634 nan 8.290 nan 0.000 0.539 39 A N 1.020 123.575 122.820 -0.441 0.000 1.930 39 A HA 0.060 4.380 4.320 -0.000 0.000 0.215 39 A C 2.035 179.521 177.584 -0.164 0.000 1.176 39 A CA 1.621 53.411 52.037 -0.412 0.000 0.632 39 A CB -0.182 18.366 19.000 -0.753 0.000 0.819 39 A HN 0.217 nan 8.150 nan 0.000 0.445 40 D N 0.637 120.953 120.400 -0.140 0.000 2.087 40 D HA -0.134 4.506 4.640 -0.000 0.000 0.192 40 D C 2.291 178.620 176.300 0.048 0.000 0.993 40 D CA 1.718 55.705 54.000 -0.023 0.000 0.828 40 D CB -0.593 40.172 40.800 -0.058 0.000 0.968 40 D HN 0.380 nan 8.370 nan 0.000 0.448 41 A N 1.370 124.188 122.820 -0.003 0.000 1.927 41 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 41 A C 2.220 179.858 177.584 0.090 0.000 1.185 41 A CA 1.242 53.301 52.037 0.038 0.000 0.639 41 A CB -0.610 18.389 19.000 -0.003 0.000 0.820 41 A HN 0.158 nan 8.150 nan 0.000 0.451 42 I N -2.066 118.533 120.570 0.049 0.000 2.252 42 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 42 I C 2.301 178.514 176.117 0.160 0.000 1.102 42 I CA 1.348 62.696 61.300 0.079 0.000 1.385 42 I CB -1.478 36.532 38.000 0.015 0.000 1.064 42 I HN 0.580 nan 8.210 nan 0.000 0.414 43 Y N 1.775 122.092 120.300 0.029 0.000 2.130 43 Y HA -0.234 4.316 4.550 -0.000 0.000 0.287 43 Y C 2.675 178.636 175.900 0.101 0.000 1.124 43 Y CA 2.070 60.197 58.100 0.046 0.000 1.118 43 Y CB -0.243 38.221 38.460 0.006 0.000 0.994 43 Y HN 0.167 nan 8.280 nan 0.000 0.497 44 E N -0.439 119.858 120.200 0.162 0.000 2.330 44 E HA -0.514 3.836 4.350 -0.000 0.000 0.239 44 E C 1.997 178.781 176.600 0.306 0.000 1.097 44 E CA 2.455 58.985 56.400 0.217 0.000 1.031 44 E CB -0.710 29.089 29.700 0.165 0.000 0.885 44 E HN 0.741 nan 8.360 nan 0.000 0.479 45 H N -0.638 118.509 119.070 0.128 0.000 2.299 45 H HA -0.037 4.519 4.556 -0.000 0.000 0.302 45 H C 1.700 177.010 175.328 -0.030 0.000 1.078 45 H CA 1.762 57.851 56.048 0.068 0.000 1.323 45 H CB -0.022 29.765 29.762 0.042 0.000 1.381 45 H HN 0.218 nan 8.280 nan 0.000 0.498 46 I N 1.282 121.850 120.570 -0.003 0.000 3.858 46 I HA 0.122 4.292 4.170 -0.000 0.000 0.325 46 I C -0.730 175.289 176.117 -0.164 0.000 1.403 46 I CA 0.017 61.270 61.300 -0.078 0.000 1.169 46 I CB -0.504 37.519 38.000 0.039 0.000 1.077 46 I HN 0.223 nan 8.210 nan 0.000 0.403 47 N N 0.433 119.005 118.700 -0.214 0.000 2.328 47 N HA 0.337 5.077 4.740 -0.000 0.000 0.299 47 N C -0.095 175.300 175.510 -0.192 0.000 1.179 47 N CA -0.366 52.563 53.050 -0.203 0.000 0.793 47 N CB 1.755 40.087 38.487 -0.258 0.000 1.366 47 N HN -0.029 nan 8.380 nan 0.000 0.493 48 E N -0.407 119.669 120.200 -0.208 0.000 2.753 48 E HA 0.250 4.600 4.350 -0.000 0.000 0.218 48 E C 0.820 177.332 176.600 -0.146 0.000 0.956 48 E CA 0.067 56.277 56.400 -0.317 0.000 1.244 48 E CB 0.558 29.948 29.700 -0.517 0.000 1.114 48 E HN 0.910 nan 8.360 nan 0.000 0.530 49 G N 1.579 110.345 108.800 -0.056 0.000 2.634 49 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.318 49 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.318 49 G C 0.321 175.284 174.900 0.106 0.000 1.207 49 G CA 0.839 45.953 45.100 0.024 0.000 0.987 49 G HN 0.265 nan 8.290 nan 0.000 0.547 50 K N -0.404 120.119 120.400 0.205 0.000 2.354 50 K HA 0.640 4.960 4.320 -0.000 0.000 0.238 50 K C 0.802 177.527 176.600 0.208 0.000 1.068 50 K CA -0.924 55.460 56.287 0.161 0.000 0.925 50 K CB 0.759 33.322 32.500 0.104 0.000 1.286 50 K HN 0.338 nan 8.250 nan 0.000 0.500 51 L N 3.096 124.373 121.223 0.090 0.000 4.283 51 L HA -0.098 4.242 4.340 -0.000 0.000 0.255 51 L C 0.372 177.167 176.870 -0.126 0.000 1.549 51 L CA 0.205 55.084 54.840 0.065 0.000 1.038 51 L CB -0.942 41.172 42.059 0.091 0.000 1.429 51 L HN 0.628 nan 8.230 nan 0.000 0.438 52 W N 0.269 121.539 121.300 -0.049 0.000 2.374 52 W HA -0.173 4.487 4.660 -0.000 0.000 0.288 52 W C 2.154 178.724 176.519 0.084 0.000 1.218 52 W CA 0.422 57.771 57.345 0.005 0.000 1.245 52 W CB -0.311 29.141 29.460 -0.013 0.000 1.126 52 W HN 0.205 nan 8.180 nan 0.000 0.545 53 K N -0.742 119.855 120.400 0.328 0.000 2.439 53 K HA -0.111 4.209 4.320 -0.000 0.000 0.197 53 K C 1.187 177.976 176.600 0.315 0.000 1.041 53 K CA 0.848 57.295 56.287 0.268 0.000 0.970 53 K CB -0.430 32.212 32.500 0.236 0.000 0.773 53 K HN 0.045 nan 8.250 nan 0.000 0.479 54 H N 0.627 119.794 119.070 0.161 0.000 1.835 54 H HA -0.296 4.260 4.556 -0.000 0.000 0.171 54 H C 1.596 176.986 175.328 0.103 0.000 1.199 54 H CA 2.372 58.489 56.048 0.116 0.000 1.661 54 H CB -0.580 29.224 29.762 0.069 0.000 1.993 54 H HN 0.217 nan 8.280 nan 0.000 0.831 55 I N -0.513 120.174 120.570 0.196 0.000 2.916 55 I HA -0.193 3.977 4.170 -0.000 0.000 0.267 55 I C 1.797 177.911 176.117 -0.005 0.000 1.263 55 I CA 1.274 62.627 61.300 0.088 0.000 1.471 55 I CB -0.001 38.056 38.000 0.095 0.000 1.089 55 I HN 0.199 nan 8.210 nan 0.000 0.468 56 K N -0.979 119.391 120.400 -0.051 0.000 2.190 56 K HA 0.076 4.396 4.320 -0.000 0.000 0.202 56 K C 1.497 177.901 176.600 -0.327 0.000 1.045 56 K CA 1.055 57.172 56.287 -0.284 0.000 0.976 56 K CB 0.077 32.254 32.500 -0.539 0.000 0.849 56 K HN 0.345 nan 8.250 nan 0.000 0.468 57 H N -1.393 117.704 119.070 0.045 0.000 2.885 57 H HA 0.256 4.812 4.556 -0.000 0.000 0.260 57 H C 1.069 176.415 175.328 0.029 0.000 0.985 57 H CA 0.322 56.392 56.048 0.038 0.000 1.210 57 H CB 0.766 30.549 29.762 0.034 0.000 1.466 57 H HN -0.104 nan 8.280 nan 0.000 0.493 58 K N -0.256 120.202 120.400 0.096 0.000 2.352 58 K HA 0.015 4.335 4.320 -0.000 0.000 0.194 58 K C 0.991 177.617 176.600 0.043 0.000 1.038 58 K CA 0.011 56.310 56.287 0.021 0.000 1.023 58 K CB 0.266 32.692 32.500 -0.123 0.000 0.840 58 K HN 0.183 nan 8.250 nan 0.000 0.519 59 Y N 1.637 121.911 120.300 -0.044 0.000 2.352 59 Y HA -0.135 4.415 4.550 -0.000 0.000 0.292 59 Y C 1.199 177.086 175.900 -0.021 0.000 1.136 59 Y CA 1.522 59.601 58.100 -0.034 0.000 1.227 59 Y CB 0.318 38.759 38.460 -0.032 0.000 0.991 59 Y HN 0.110 nan 8.280 nan 0.000 0.545 60 E N -0.051 120.200 120.200 0.085 0.000 2.418 60 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 60 E C 0.681 177.265 176.600 -0.026 0.000 1.026 60 E CA 0.101 56.530 56.400 0.047 0.000 0.862 60 E CB -0.107 29.636 29.700 0.072 0.000 0.799 60 E HN 0.292 nan 8.360 nan 0.000 0.518 61 N N 0.000 118.664 118.700 -0.059 0.000 0.000 61 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 61 N CA 0.000 53.029 53.050 -0.036 0.000 0.000 61 N CB 0.000 38.460 38.487 -0.046 0.000 0.000 61 N HN 0.000 nan 8.380 nan 0.000 0.000