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 3l74_1_J DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEASE E 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 0.000 177.587 177.584 0.006 0.000 1.274 4 A CA 0.000 52.042 52.037 0.008 0.000 0.836 4 A CB 0.000 19.004 19.000 0.007 0.000 0.831 5 L N -0.309 120.917 121.223 0.005 0.000 2.046 5 L HA -0.151 4.189 4.340 0.000 0.000 0.208 5 L C 2.414 179.281 176.870 -0.005 0.000 1.077 5 L CA 1.760 56.597 54.840 -0.005 0.000 0.747 5 L CB -0.311 41.749 42.059 0.002 0.000 0.896 5 L HN 0.655 nan 8.230 nan 0.000 0.432 6 L N -0.668 120.570 121.223 0.025 0.000 2.046 6 L HA -0.252 4.088 4.340 0.000 0.000 0.208 6 L C 2.819 179.729 176.870 0.067 0.000 1.077 6 L CA 1.285 56.160 54.840 0.058 0.000 0.747 6 L CB -0.548 41.550 42.059 0.066 0.000 0.896 6 L HN 0.285 nan 8.230 nan 0.000 0.432 7 R N 0.097 120.625 120.500 0.047 0.000 2.066 7 R HA -0.179 4.161 4.340 0.000 0.000 0.232 7 R C 2.339 178.683 176.300 0.075 0.000 1.131 7 R CA 1.572 57.714 56.100 0.068 0.000 0.955 7 R CB -0.099 30.223 30.300 0.036 0.000 0.851 7 R HN 0.421 nan 8.270 nan 0.000 0.432 8 Q N -0.283 119.525 119.800 0.014 0.000 2.084 8 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 8 Q C 2.165 178.110 176.000 -0.092 0.000 0.978 8 Q CA 1.638 57.427 55.803 -0.024 0.000 0.844 8 Q CB -0.144 28.573 28.738 -0.035 0.000 0.898 8 Q HN 0.428 nan 8.270 nan 0.000 0.426 9 A N 0.444 123.171 122.820 -0.154 0.000 1.902 9 A HA -0.240 4.080 4.320 0.000 0.000 0.217 9 A C 1.935 179.196 177.584 -0.538 0.000 1.181 9 A CA 1.491 53.281 52.037 -0.413 0.000 0.623 9 A CB -0.919 17.800 19.000 -0.467 0.000 0.818 9 A HN 0.520 nan 8.150 nan 0.000 0.443 10 Y N 1.343 121.468 120.300 -0.293 0.000 2.097 10 Y HA -0.228 4.322 4.550 0.000 0.000 0.282 10 Y C 2.751 178.634 175.900 -0.028 0.000 1.152 10 Y CA 1.956 60.020 58.100 -0.061 0.000 1.136 10 Y CB -0.571 37.928 38.460 0.066 0.000 0.975 10 Y HN 0.296 nan 8.280 nan 0.000 0.498 11 S N 0.307 115.943 115.700 -0.108 0.000 2.348 11 S HA -0.192 4.278 4.470 0.000 0.000 0.221 11 S C 2.229 176.724 174.600 -0.174 0.000 1.033 11 S CA 1.314 59.422 58.200 -0.155 0.000 1.010 11 S CB -0.881 62.320 63.200 0.002 0.000 0.891 11 S HN 0.645 nan 8.310 nan 0.000 0.442 12 A N 0.603 123.332 122.820 -0.152 0.000 1.898 12 A HA 0.203 4.523 4.320 0.000 0.000 0.214 12 A C 2.009 179.509 177.584 -0.140 0.000 1.183 12 A CA 0.892 52.852 52.037 -0.129 0.000 0.622 12 A CB -0.333 18.598 19.000 -0.115 0.000 0.824 12 A HN 0.435 nan 8.150 nan 0.000 0.444 13 L N -2.912 118.172 121.223 -0.231 0.000 2.435 13 L HA 0.228 4.568 4.340 0.000 0.000 0.195 13 L C 2.238 179.183 176.870 0.126 0.000 1.072 13 L CA 0.396 55.143 54.840 -0.154 0.000 0.833 13 L CB -0.530 41.311 42.059 -0.363 0.000 1.081 13 L HN 0.355 nan 8.230 nan 0.000 0.485 14 F N 0.207 120.147 119.950 -0.017 0.000 2.512 14 F HA 0.022 4.549 4.527 0.000 0.000 0.296 14 F C 2.697 178.453 175.800 -0.073 0.000 1.110 14 F CA -0.032 58.036 58.000 0.114 0.000 1.446 14 F CB -0.023 39.094 39.000 0.195 0.000 1.092 14 F HN -0.003 nan 8.300 nan 0.000 0.554 15 R N 1.283 121.650 120.500 -0.222 0.000 2.070 15 R HA -0.035 4.305 4.340 0.000 0.000 0.227 15 R C 0.662 176.914 176.300 -0.080 0.000 1.147 15 R CA 0.957 56.857 56.100 -0.333 0.000 0.924 15 R CB -0.102 29.906 30.300 -0.487 0.000 0.827 15 R HN 0.016 nan 8.270 nan 0.000 0.431 16 R N 0.597 121.073 120.500 -0.040 0.000 2.401 16 R HA 0.023 4.363 4.340 0.000 0.000 0.299 16 R C 0.991 177.327 176.300 0.061 0.000 1.064 16 R CA 0.089 56.192 56.100 0.004 0.000 1.000 16 R CB 0.992 31.294 30.300 0.002 0.000 0.973 16 R HN 0.312 nan 8.270 nan 0.000 0.438 17 T N 0.877 115.448 114.554 0.029 0.000 2.737 17 T HA -0.240 4.110 4.350 0.000 0.000 0.269 17 T C 1.964 176.728 174.700 0.107 0.000 1.040 17 T CA 2.049 64.169 62.100 0.035 0.000 1.142 17 T CB -0.100 68.752 68.868 -0.028 0.000 0.861 17 T HN 0.763 nan 8.240 nan 0.000 0.456 18 S N 1.982 117.724 115.700 0.071 0.000 2.348 18 S HA -0.190 4.280 4.470 0.000 0.000 0.221 18 S C 2.360 177.015 174.600 0.093 0.000 1.033 18 S CA 1.886 60.128 58.200 0.070 0.000 1.010 18 S CB -1.348 61.875 63.200 0.038 0.000 0.891 18 S HN 0.715 nan 8.310 nan 0.000 0.442 19 T N -1.246 113.363 114.554 0.090 0.000 2.915 19 T HA -0.025 4.325 4.350 0.000 0.000 0.269 19 T C 1.485 176.264 174.700 0.132 0.000 1.071 19 T CA 0.987 63.134 62.100 0.079 0.000 1.132 19 T CB -0.857 68.037 68.868 0.044 0.000 0.878 19 T HN 0.352 nan 8.240 nan 0.000 0.479 20 F N 2.541 122.525 119.950 0.056 0.000 2.186 20 F HA 0.231 4.758 4.527 0.000 0.000 0.299 20 F C 2.560 178.390 175.800 0.050 0.000 1.090 20 F CA 0.645 58.701 58.000 0.093 0.000 1.307 20 F CB -0.731 38.302 39.000 0.055 0.000 1.019 20 F HN 0.268 nan 8.300 nan 0.000 0.489 21 A N 0.500 123.489 122.820 0.282 0.000 1.898 21 A HA -0.087 4.233 4.320 0.000 0.000 0.216 21 A C 2.250 179.863 177.584 0.048 0.000 1.181 21 A CA 1.615 53.752 52.037 0.167 0.000 0.620 21 A CB -1.100 17.982 19.000 0.137 0.000 0.819 21 A HN 0.466 nan 8.150 nan 0.000 0.442 22 L N -0.648 120.597 121.223 0.038 0.000 2.141 22 L HA -0.131 4.209 4.340 0.000 0.000 0.209 22 L C 2.638 179.496 176.870 -0.019 0.000 1.094 22 L CA 1.604 56.450 54.840 0.010 0.000 0.763 22 L CB -0.868 41.199 42.059 0.014 0.000 0.908 22 L HN 0.322 nan 8.230 nan 0.000 0.437 23 T N -0.726 113.800 114.554 -0.048 0.000 2.867 23 T HA -0.115 4.235 4.350 0.000 0.000 0.268 23 T C 2.001 176.633 174.700 -0.114 0.000 1.057 23 T CA 1.001 63.054 62.100 -0.077 0.000 1.136 23 T CB -0.064 68.755 68.868 -0.082 0.000 0.874 23 T HN 0.060 nan 8.240 nan 0.000 0.466 24 V N 0.961 120.776 119.914 -0.165 0.000 2.379 24 V HA -0.094 4.026 4.120 0.000 0.000 0.245 24 V C 2.609 178.666 176.094 -0.062 0.000 1.044 24 V CA 1.039 63.251 62.300 -0.147 0.000 1.036 24 V CB -0.454 31.288 31.823 -0.134 0.000 0.664 24 V HN 0.299 nan 8.190 nan 0.000 0.453 25 V N -0.315 119.581 119.914 -0.030 0.000 2.261 25 V HA -0.237 3.883 4.120 0.000 0.000 0.246 25 V C 2.344 178.440 176.094 0.003 0.000 1.047 25 V CA 1.874 64.171 62.300 -0.005 0.000 1.015 25 V CB -0.514 31.312 31.823 0.005 0.000 0.642 25 V HN 0.393 nan 8.190 nan 0.000 0.446 26 L N 0.860 122.083 121.223 -0.000 0.000 2.093 26 L HA -0.017 4.323 4.340 0.000 0.000 0.208 26 L C 2.561 179.445 176.870 0.024 0.000 1.085 26 L CA 2.178 57.025 54.840 0.012 0.000 0.755 26 L CB -1.479 40.583 42.059 0.005 0.000 0.904 26 L HN 0.360 nan 8.230 nan 0.000 0.435 27 G N -1.030 107.774 108.800 0.007 0.000 2.440 27 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 27 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 27 G C 1.719 176.662 174.900 0.071 0.000 1.154 27 G CA 0.900 46.015 45.100 0.025 0.000 0.767 27 G HN 0.494 nan 8.290 nan 0.000 0.552 28 A N 0.174 123.017 122.820 0.038 0.000 1.858 28 A HA 0.060 4.380 4.320 0.000 0.000 0.216 28 A C 2.622 180.290 177.584 0.140 0.000 1.190 28 A CA 1.887 53.972 52.037 0.079 0.000 0.617 28 A CB -0.815 18.200 19.000 0.026 0.000 0.827 28 A HN 0.267 nan 8.150 nan 0.000 0.443 29 V N 0.257 120.222 119.914 0.086 0.000 2.282 29 V HA -0.310 3.810 4.120 0.000 0.000 0.249 29 V C 2.606 178.753 176.094 0.089 0.000 1.057 29 V CA 2.198 64.543 62.300 0.076 0.000 1.032 29 V CB -0.804 31.048 31.823 0.048 0.000 0.645 29 V HN 0.566 nan 8.190 nan 0.000 0.447 30 L N -1.537 119.743 121.223 0.095 0.000 2.027 30 L HA -0.164 4.176 4.340 0.000 0.000 0.206 30 L C 2.385 179.326 176.870 0.119 0.000 1.074 30 L CA 1.864 56.758 54.840 0.090 0.000 0.745 30 L CB -0.640 41.469 42.059 0.083 0.000 0.898 30 L HN 0.364 nan 8.230 nan 0.000 0.433 31 F N 1.141 121.111 119.950 0.032 0.000 2.095 31 F HA -0.291 4.236 4.527 0.000 0.000 0.298 31 F C 2.579 178.440 175.800 0.101 0.000 1.104 31 F CA 2.107 60.138 58.000 0.051 0.000 1.232 31 F CB -0.203 38.799 39.000 0.003 0.000 0.987 31 F HN 0.098 nan 8.300 nan 0.000 0.475 32 E N 0.157 120.446 120.200 0.148 0.000 2.038 32 E HA -0.327 4.023 4.350 0.000 0.000 0.195 32 E C 2.535 179.141 176.600 0.011 0.000 1.000 32 E CA 1.570 58.024 56.400 0.090 0.000 0.803 32 E CB -0.330 29.450 29.700 0.133 0.000 0.750 32 E HN 0.405 nan 8.360 nan 0.000 0.448 33 R N -0.044 120.465 120.500 0.015 0.000 2.094 33 R HA -0.213 4.127 4.340 0.000 0.000 0.239 33 R C 2.253 178.527 176.300 -0.042 0.000 1.137 33 R CA 1.797 57.895 56.100 -0.003 0.000 0.943 33 R CB -0.367 29.938 30.300 0.009 0.000 0.850 33 R HN 0.234 nan 8.270 nan 0.000 0.433 34 A N -0.008 122.771 122.820 -0.068 0.000 1.873 34 A HA -0.162 4.158 4.320 0.000 0.000 0.215 34 A C 2.034 179.526 177.584 -0.154 0.000 1.186 34 A CA 1.231 53.211 52.037 -0.095 0.000 0.616 34 A CB -0.807 18.146 19.000 -0.078 0.000 0.823 34 A HN 0.517 nan 8.150 nan 0.000 0.442 35 F N 1.341 121.026 119.950 -0.443 0.000 2.126 35 F HA -0.198 4.329 4.527 0.000 0.000 0.299 35 F C 1.843 177.508 175.800 -0.225 0.000 1.096 35 F CA 2.093 59.813 58.000 -0.468 0.000 1.255 35 F CB -0.187 38.274 39.000 -0.898 0.000 0.997 35 F HN 0.242 nan 8.300 nan 0.000 0.479 36 D N -0.012 120.300 120.400 -0.146 0.000 2.084 36 D HA -0.202 4.438 4.640 0.000 0.000 0.194 36 D C 2.273 178.462 176.300 -0.187 0.000 0.990 36 D CA 1.558 55.466 54.000 -0.153 0.000 0.826 36 D CB -0.659 40.126 40.800 -0.026 0.000 0.971 36 D HN 0.443 nan 8.370 nan 0.000 0.453 37 Q N 0.083 119.806 119.800 -0.128 0.000 2.077 37 Q HA -0.116 4.224 4.340 0.000 0.000 0.206 37 Q C 2.306 178.231 176.000 -0.124 0.000 0.989 37 Q CA 1.555 57.300 55.803 -0.096 0.000 0.853 37 Q CB -0.406 28.294 28.738 -0.064 0.000 0.907 37 Q HN 0.306 nan 8.270 nan 0.000 0.418 38 G N 0.470 109.163 108.800 -0.179 0.000 2.418 38 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 38 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 38 G C 1.468 176.238 174.900 -0.216 0.000 1.158 38 G CA 0.912 45.905 45.100 -0.178 0.000 0.771 38 G HN 0.429 nan 8.290 nan 0.000 0.545 39 A N 1.238 123.828 122.820 -0.383 0.000 1.858 39 A HA -0.076 4.244 4.320 0.000 0.000 0.216 39 A C 2.103 179.615 177.584 -0.121 0.000 1.190 39 A CA 2.021 53.840 52.037 -0.363 0.000 0.617 39 A CB -0.551 18.070 19.000 -0.632 0.000 0.827 39 A HN 0.285 nan 8.150 nan 0.000 0.443 40 D N 0.067 120.408 120.400 -0.098 0.000 2.149 40 D HA -0.108 4.532 4.640 0.000 0.000 0.198 40 D C 2.232 178.584 176.300 0.087 0.000 0.990 40 D CA 1.499 55.512 54.000 0.023 0.000 0.839 40 D CB -0.328 40.472 40.800 0.001 0.000 0.948 40 D HN 0.442 nan 8.370 nan 0.000 0.460 41 A N 1.170 124.005 122.820 0.025 0.000 1.858 41 A HA -0.142 4.178 4.320 0.000 0.000 0.216 41 A C 2.402 180.034 177.584 0.078 0.000 1.190 41 A CA 0.884 52.947 52.037 0.043 0.000 0.617 41 A CB -0.777 18.218 19.000 -0.009 0.000 0.827 41 A HN 0.166 nan 8.150 nan 0.000 0.443 42 I N -1.820 118.777 120.570 0.046 0.000 2.208 42 I HA -0.268 3.902 4.170 0.000 0.000 0.245 42 I C 2.383 178.588 176.117 0.145 0.000 1.097 42 I CA 1.730 63.074 61.300 0.074 0.000 1.363 42 I CB -0.373 37.648 38.000 0.036 0.000 1.051 42 I HN 0.437 nan 8.210 nan 0.000 0.413 43 F N 1.938 121.900 119.950 0.019 0.000 2.084 43 F HA -0.191 4.336 4.527 0.000 0.000 0.296 43 F C 2.488 178.327 175.800 0.065 0.000 1.111 43 F CA 1.731 59.750 58.000 0.031 0.000 1.224 43 F CB -0.323 38.680 39.000 0.004 0.000 0.991 43 F HN 0.030 nan 8.300 nan 0.000 0.471 44 E N -1.256 118.991 120.200 0.078 0.000 2.153 44 E HA -0.277 4.073 4.350 0.000 0.000 0.194 44 E C 2.208 178.834 176.600 0.043 0.000 0.988 44 E CA 1.173 57.599 56.400 0.044 0.000 0.811 44 E CB -0.632 29.168 29.700 0.166 0.000 0.746 44 E HN 0.583 nan 8.360 nan 0.000 0.466 45 H N 1.151 120.205 119.070 -0.026 0.000 2.357 45 H HA -0.047 4.509 4.556 0.000 0.000 0.301 45 H C 1.974 177.254 175.328 -0.080 0.000 1.082 45 H CA 1.007 57.030 56.048 -0.042 0.000 1.342 45 H CB 0.093 29.838 29.762 -0.028 0.000 1.389 45 H HN 0.133 nan 8.280 nan 0.000 0.511 46 L N 0.571 121.724 121.223 -0.118 0.000 2.551 46 L HA -0.061 4.279 4.340 0.000 0.000 0.228 46 L C 0.859 177.582 176.870 -0.245 0.000 1.153 46 L CA 0.517 55.248 54.840 -0.180 0.000 0.851 46 L CB -0.061 41.929 42.059 -0.116 0.000 0.959 46 L HN 0.240 nan 8.230 nan 0.000 0.451 47 N N -0.839 117.705 118.700 -0.260 0.000 2.365 47 N HA 0.059 4.799 4.740 0.000 0.000 0.257 47 N C -0.263 175.239 175.510 -0.013 0.000 1.287 47 N CA -0.074 52.863 53.050 -0.188 0.000 0.882 47 N CB 0.676 38.962 38.487 -0.335 0.000 1.250 47 N HN 0.116 nan 8.380 nan 0.000 0.507 48 E N 0.444 120.565 120.200 -0.132 0.000 2.652 48 E HA -0.006 4.344 4.350 0.000 0.000 0.255 48 E C 1.221 177.671 176.600 -0.250 0.000 0.952 48 E CA 0.878 57.091 56.400 -0.313 0.000 0.947 48 E CB 0.390 29.879 29.700 -0.352 0.000 0.912 48 E HN 0.571 nan 8.360 nan 0.000 0.489 49 G N 3.932 112.472 108.800 -0.433 0.000 2.205 49 G HA2 -0.373 3.587 3.960 0.000 0.000 0.261 49 G HA3 -0.373 3.587 3.960 0.000 0.000 0.261 49 G C 0.975 175.994 174.900 0.197 0.000 0.980 49 G CA 0.763 45.838 45.100 -0.042 0.000 0.632 49 G HN 0.518 nan 8.290 nan 0.000 0.533 50 K N -0.389 120.199 120.400 0.313 0.000 2.335 50 K HA 0.418 4.738 4.320 0.000 0.000 0.195 50 K C 1.259 177.926 176.600 0.113 0.000 1.058 50 K CA 0.021 56.400 56.287 0.153 0.000 0.988 50 K CB 0.275 32.817 32.500 0.070 0.000 0.880 50 K HN 0.413 nan 8.250 nan 0.000 0.513 51 L N 0.671 121.900 121.223 0.010 0.000 2.456 51 L HA 0.091 4.431 4.340 0.000 0.000 0.257 51 L C 1.317 178.174 176.870 -0.021 0.000 1.162 51 L CA -0.554 54.215 54.840 -0.118 0.000 0.808 51 L CB 0.369 42.199 42.059 -0.381 0.000 1.136 51 L HN 0.290 nan 8.230 nan 0.000 0.466 52 W N 1.697 122.939 121.300 -0.097 0.000 2.392 52 W HA -0.178 4.482 4.660 0.000 0.000 0.279 52 W C 1.946 178.435 176.519 -0.049 0.000 1.225 52 W CA 1.257 58.576 57.345 -0.044 0.000 1.233 52 W CB 0.167 29.609 29.460 -0.029 0.000 1.122 52 W HN 0.731 nan 8.180 nan 0.000 0.561 53 K N -0.126 120.217 120.400 -0.094 0.000 2.063 53 K HA -0.249 4.071 4.320 0.000 0.000 0.208 53 K C 1.757 178.289 176.600 -0.112 0.000 1.048 53 K CA 2.147 58.347 56.287 -0.144 0.000 0.928 53 K CB -0.538 31.875 32.500 -0.144 0.000 0.713 53 K HN 0.354 nan 8.250 nan 0.000 0.442 54 H N -0.756 118.266 119.070 -0.080 0.000 2.436 54 H HA -0.025 4.531 4.556 0.000 0.000 0.294 54 H C 1.826 177.035 175.328 -0.198 0.000 1.048 54 H CA 0.647 56.653 56.048 -0.071 0.000 1.353 54 H CB 0.324 30.066 29.762 -0.033 0.000 1.414 54 H HN 0.124 nan 8.280 nan 0.000 0.536 55 I N 1.087 121.535 120.570 -0.204 0.000 2.494 55 I HA -0.148 4.022 4.170 0.000 0.000 0.250 55 I C 2.337 177.985 176.117 -0.781 0.000 1.112 55 I CA 0.720 61.779 61.300 -0.401 0.000 1.438 55 I CB -0.881 37.053 38.000 -0.109 0.000 1.111 55 I HN 0.177 nan 8.210 nan 0.000 0.431 56 K N 1.619 121.405 120.400 -1.024 0.000 2.128 56 K HA -0.353 3.967 4.320 0.000 0.000 0.220 56 K C 2.189 178.435 176.600 -0.590 0.000 1.049 56 K CA 2.922 58.528 56.287 -1.136 0.000 0.948 56 K CB -0.583 31.331 32.500 -0.976 0.000 0.742 56 K HN 0.571 nan 8.250 nan 0.000 0.465 57 H N -0.323 118.556 119.070 -0.318 0.000 2.426 57 H HA -0.090 4.466 4.556 0.000 0.000 0.298 57 H C 1.527 176.694 175.328 -0.268 0.000 1.107 57 H CA 1.957 57.873 56.048 -0.221 0.000 1.298 57 H CB -0.323 29.339 29.762 -0.166 0.000 1.377 57 H HN 0.360 nan 8.280 nan 0.000 0.519 58 K N -0.114 119.904 120.400 -0.637 0.000 2.057 58 K HA -0.133 4.187 4.320 0.000 0.000 0.207 58 K C 1.013 177.205 176.600 -0.681 0.000 1.049 58 K CA 1.828 57.709 56.287 -0.678 0.000 0.931 58 K CB -0.099 31.681 32.500 -1.200 0.000 0.714 58 K HN 0.498 nan 8.250 nan 0.000 0.440 59 Y N -0.016 120.216 120.300 -0.114 0.000 2.430 59 Y HA 0.186 4.736 4.550 0.000 0.000 0.248 59 Y C 0.506 176.416 175.900 0.017 0.000 1.108 59 Y CA -0.525 57.567 58.100 -0.013 0.000 1.264 59 Y CB 0.178 38.671 38.460 0.055 0.000 1.172 59 Y HN -0.141 nan 8.280 nan 0.000 0.520 60 E N 2.397 122.647 120.200 0.083 0.000 2.443 60 E HA 0.359 4.709 4.350 0.000 0.000 0.310 60 E C 0.080 176.719 176.600 0.065 0.000 1.202 60 E CA 0.502 56.955 56.400 0.088 0.000 1.301 60 E CB -0.981 28.734 29.700 0.025 0.000 1.104 60 E HN 0.349 nan 8.360 nan 0.000 0.487 61 A N 1.743 124.612 122.820 0.083 0.000 2.171 61 A HA -0.142 4.178 4.320 0.000 0.000 0.261 61 A C 0.855 178.460 177.584 0.035 0.000 1.376 61 A CA 0.732 52.804 52.037 0.058 0.000 0.712 61 A CB -1.682 17.346 19.000 0.047 0.000 1.171 61 A HN 0.381 nan 8.150 nan 0.000 0.312 62 S N -0.122 115.599 115.700 0.034 0.000 2.648 62 S HA 0.187 4.657 4.470 0.000 0.000 0.270 62 S C 0.544 175.154 174.600 0.017 0.000 1.082 62 S CA 0.592 58.799 58.200 0.011 0.000 1.116 62 S CB 0.403 63.590 63.200 -0.020 0.000 1.040 62 S HN 0.827 nan 8.310 nan 0.000 0.572 63 E N 1.124 121.345 120.200 0.035 0.000 2.281 63 E HA 0.575 4.925 4.350 0.000 0.000 0.257 63 E C -0.701 175.919 176.600 0.033 0.000 0.971 63 E CA -0.752 55.669 56.400 0.034 0.000 0.839 63 E CB 0.984 30.713 29.700 0.048 0.000 1.238 63 E HN 0.099 nan 8.360 nan 0.000 0.412 64 E N 0.000 120.217 120.200 0.028 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.414 56.400 0.024 0.000 0.976 64 E CB 0.000 29.717 29.700 0.028 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440