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 3l70_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 0.000 177.595 177.584 0.019 0.000 1.274 4 A CA 0.000 52.047 52.037 0.016 0.000 0.836 4 A CB 0.000 19.010 19.000 0.017 0.000 0.831 5 L N 2.143 123.378 121.223 0.021 0.000 2.093 5 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 5 L C 2.258 179.148 176.870 0.034 0.000 1.085 5 L CA 1.387 56.238 54.840 0.018 0.000 0.755 5 L CB -0.374 41.698 42.059 0.022 0.000 0.904 5 L HN 0.827 nan 8.230 nan 0.000 0.435 6 L N -0.546 120.711 121.223 0.057 0.000 2.046 6 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 6 L C 2.840 179.777 176.870 0.112 0.000 1.077 6 L CA 1.351 56.250 54.840 0.099 0.000 0.747 6 L CB -0.491 41.620 42.059 0.087 0.000 0.896 6 L HN 0.239 nan 8.230 nan 0.000 0.432 7 R N -0.421 120.124 120.500 0.075 0.000 2.062 7 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 7 R C 2.368 178.726 176.300 0.098 0.000 1.128 7 R CA 1.118 57.274 56.100 0.094 0.000 0.960 7 R CB -0.220 30.111 30.300 0.051 0.000 0.855 7 R HN 0.448 nan 8.270 nan 0.000 0.432 8 Q N 0.174 119.995 119.800 0.035 0.000 2.061 8 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 8 Q C 2.237 178.192 176.000 -0.075 0.000 0.984 8 Q CA 1.645 57.443 55.803 -0.009 0.000 0.846 8 Q CB -0.211 28.513 28.738 -0.023 0.000 0.902 8 Q HN 0.346 nan 8.270 nan 0.000 0.421 9 A N 0.707 123.462 122.820 -0.109 0.000 1.851 9 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 9 A C 1.960 179.265 177.584 -0.464 0.000 1.195 9 A CA 1.694 53.522 52.037 -0.349 0.000 0.622 9 A CB -1.189 17.643 19.000 -0.281 0.000 0.831 9 A HN 0.524 nan 8.150 nan 0.000 0.444 10 Y N 1.241 121.415 120.300 -0.211 0.000 2.081 10 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 10 Y C 2.803 178.675 175.900 -0.047 0.000 1.163 10 Y CA 2.120 60.211 58.100 -0.016 0.000 1.135 10 Y CB -0.558 37.969 38.460 0.110 0.000 0.970 10 Y HN 0.294 nan 8.280 nan 0.000 0.498 11 S N 0.129 115.821 115.700 -0.013 0.000 2.348 11 S HA -0.209 4.261 4.470 -0.000 0.000 0.221 11 S C 2.225 176.724 174.600 -0.169 0.000 1.033 11 S CA 1.320 59.467 58.200 -0.088 0.000 1.010 11 S CB -0.885 62.337 63.200 0.037 0.000 0.891 11 S HN 0.660 nan 8.310 nan 0.000 0.442 12 A N 0.668 123.388 122.820 -0.167 0.000 1.897 12 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 12 A C 2.027 179.484 177.584 -0.211 0.000 1.181 12 A CA 1.005 52.944 52.037 -0.164 0.000 0.620 12 A CB -0.398 18.517 19.000 -0.143 0.000 0.821 12 A HN 0.447 nan 8.150 nan 0.000 0.443 13 L N -2.882 118.121 121.223 -0.366 0.000 2.347 13 L HA 0.204 4.544 4.340 -0.000 0.000 0.196 13 L C 2.155 178.945 176.870 -0.132 0.000 1.072 13 L CA 0.489 55.102 54.840 -0.378 0.000 0.817 13 L CB -0.543 41.093 42.059 -0.706 0.000 1.029 13 L HN 0.361 nan 8.230 nan 0.000 0.478 14 F N -0.090 119.835 119.950 -0.041 0.000 2.743 14 F HA 0.100 4.627 4.527 -0.000 0.000 0.297 14 F C 2.632 178.374 175.800 -0.096 0.000 1.131 14 F CA -0.118 57.944 58.000 0.103 0.000 1.426 14 F CB -0.059 39.050 39.000 0.180 0.000 1.116 14 F HN -0.043 nan 8.300 nan 0.000 0.583 15 R N 1.375 121.728 120.500 -0.245 0.000 2.060 15 R HA -0.030 4.310 4.340 -0.000 0.000 0.225 15 R C 1.177 177.422 176.300 -0.091 0.000 1.155 15 R CA 0.694 56.588 56.100 -0.342 0.000 0.930 15 R CB -0.091 29.923 30.300 -0.476 0.000 0.829 15 R HN 0.028 nan 8.270 nan 0.000 0.433 16 R N 0.730 121.198 120.500 -0.053 0.000 2.316 16 R HA 0.013 4.353 4.340 -0.000 0.000 0.314 16 R C 0.357 176.688 176.300 0.052 0.000 1.069 16 R CA 0.212 56.309 56.100 -0.006 0.000 0.959 16 R CB 0.933 31.227 30.300 -0.010 0.000 0.987 16 R HN 0.247 nan 8.270 nan 0.000 0.446 17 T N 1.671 116.244 114.554 0.032 0.000 2.802 17 T HA -0.260 4.090 4.350 -0.000 0.000 0.269 17 T C 1.794 176.556 174.700 0.103 0.000 1.062 17 T CA 2.039 64.166 62.100 0.045 0.000 1.133 17 T CB -0.150 68.705 68.868 -0.021 0.000 0.852 17 T HN 0.803 nan 8.240 nan 0.000 0.485 18 S N 1.928 117.668 115.700 0.068 0.000 2.355 18 S HA -0.164 4.306 4.470 -0.000 0.000 0.222 18 S C 2.353 177.003 174.600 0.083 0.000 1.031 18 S CA 1.662 59.900 58.200 0.064 0.000 0.993 18 S CB -1.233 61.986 63.200 0.033 0.000 0.859 18 S HN 0.707 nan 8.310 nan 0.000 0.453 19 T N -1.171 113.429 114.554 0.076 0.000 2.915 19 T HA 0.004 4.354 4.350 -0.000 0.000 0.269 19 T C 1.479 176.245 174.700 0.110 0.000 1.071 19 T CA 0.903 63.037 62.100 0.056 0.000 1.132 19 T CB -0.837 68.037 68.868 0.009 0.000 0.878 19 T HN 0.334 nan 8.240 nan 0.000 0.479 20 F N 2.672 122.649 119.950 0.044 0.000 2.134 20 F HA 0.194 4.721 4.527 -0.000 0.000 0.299 20 F C 2.590 178.430 175.800 0.067 0.000 1.097 20 F CA 0.766 58.829 58.000 0.105 0.000 1.264 20 F CB -0.758 38.298 39.000 0.092 0.000 1.001 20 F HN 0.258 nan 8.300 nan 0.000 0.479 21 A N 0.005 123.017 122.820 0.320 0.000 1.930 21 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 21 A C 2.106 179.729 177.584 0.066 0.000 1.175 21 A CA 1.494 53.648 52.037 0.195 0.000 0.627 21 A CB -1.169 17.919 19.000 0.148 0.000 0.815 21 A HN 0.467 nan 8.150 nan 0.000 0.443 22 L N -0.364 120.888 121.223 0.049 0.000 2.083 22 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 22 L C 2.502 179.361 176.870 -0.019 0.000 1.083 22 L CA 2.429 57.276 54.840 0.013 0.000 0.752 22 L CB -0.546 41.519 42.059 0.010 0.000 0.899 22 L HN 0.358 nan 8.230 nan 0.000 0.433 23 T N -1.653 112.869 114.554 -0.053 0.000 2.867 23 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 23 T C 1.913 176.546 174.700 -0.110 0.000 1.057 23 T CA 1.379 63.424 62.100 -0.092 0.000 1.136 23 T CB -0.145 68.646 68.868 -0.128 0.000 0.874 23 T HN 0.154 nan 8.240 nan 0.000 0.466 24 V N 1.009 120.840 119.914 -0.139 0.000 2.307 24 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 24 V C 2.595 178.662 176.094 -0.046 0.000 1.045 24 V CA 1.233 63.467 62.300 -0.111 0.000 1.024 24 V CB -0.549 31.237 31.823 -0.061 0.000 0.651 24 V HN 0.297 nan 8.190 nan 0.000 0.449 25 V N -0.360 119.544 119.914 -0.017 0.000 2.237 25 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 25 V C 2.375 178.473 176.094 0.006 0.000 1.046 25 V CA 2.153 64.454 62.300 0.002 0.000 1.007 25 V CB -0.626 31.203 31.823 0.011 0.000 0.638 25 V HN 0.490 nan 8.190 nan 0.000 0.445 26 L N 1.160 122.384 121.223 0.001 0.000 2.127 26 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 26 L C 2.238 179.119 176.870 0.018 0.000 1.089 26 L CA 2.257 57.102 54.840 0.008 0.000 0.757 26 L CB -1.167 40.892 42.059 -0.001 0.000 0.899 26 L HN 0.309 nan 8.230 nan 0.000 0.434 27 G N -1.468 107.334 108.800 0.003 0.000 2.402 27 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 27 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 27 G C 1.591 176.527 174.900 0.060 0.000 1.162 27 G CA 0.630 45.740 45.100 0.017 0.000 0.777 27 G HN 0.578 nan 8.290 nan 0.000 0.539 28 A N 0.204 123.045 122.820 0.035 0.000 1.898 28 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 28 A C 2.585 180.248 177.584 0.132 0.000 1.181 28 A CA 1.625 53.707 52.037 0.076 0.000 0.620 28 A CB -0.621 18.394 19.000 0.025 0.000 0.819 28 A HN 0.221 nan 8.150 nan 0.000 0.442 29 V N 0.380 120.343 119.914 0.083 0.000 2.287 29 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 29 V C 2.570 178.718 176.094 0.090 0.000 1.053 29 V CA 2.166 64.511 62.300 0.075 0.000 1.027 29 V CB -0.762 31.090 31.823 0.047 0.000 0.646 29 V HN 0.585 nan 8.190 nan 0.000 0.447 30 L N -1.504 119.776 121.223 0.096 0.000 2.109 30 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 30 L C 2.365 179.314 176.870 0.131 0.000 1.086 30 L CA 1.550 56.445 54.840 0.092 0.000 0.760 30 L CB -0.641 41.467 42.059 0.080 0.000 0.910 30 L HN 0.357 nan 8.230 nan 0.000 0.437 31 F N 1.176 121.144 119.950 0.031 0.000 2.134 31 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 31 F C 2.522 178.378 175.800 0.094 0.000 1.097 31 F CA 1.796 59.824 58.000 0.047 0.000 1.264 31 F CB -0.080 38.919 39.000 -0.001 0.000 1.001 31 F HN 0.074 nan 8.300 nan 0.000 0.479 32 E N 0.316 120.614 120.200 0.163 0.000 2.023 32 E HA -0.297 4.053 4.350 -0.000 0.000 0.196 32 E C 2.554 179.161 176.600 0.013 0.000 1.003 32 E CA 1.358 57.812 56.400 0.089 0.000 0.809 32 E CB -0.351 29.425 29.700 0.127 0.000 0.755 32 E HN 0.369 nan 8.360 nan 0.000 0.449 33 R N 0.016 120.528 120.500 0.020 0.000 2.112 33 R HA -0.241 4.099 4.340 -0.000 0.000 0.242 33 R C 2.229 178.508 176.300 -0.035 0.000 1.137 33 R CA 1.762 57.863 56.100 0.001 0.000 0.944 33 R CB -0.380 29.928 30.300 0.013 0.000 0.857 33 R HN 0.249 nan 8.270 nan 0.000 0.435 34 A N 0.222 123.008 122.820 -0.057 0.000 1.855 34 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 34 A C 2.031 179.529 177.584 -0.142 0.000 1.191 34 A CA 1.300 53.287 52.037 -0.085 0.000 0.613 34 A CB -0.897 18.063 19.000 -0.065 0.000 0.829 34 A HN 0.520 nan 8.150 nan 0.000 0.442 35 F N 1.305 120.985 119.950 -0.450 0.000 2.161 35 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 35 F C 1.792 177.447 175.800 -0.241 0.000 1.089 35 F CA 2.137 59.844 58.000 -0.487 0.000 1.282 35 F CB -0.112 38.307 39.000 -0.968 0.000 1.010 35 F HN 0.256 nan 8.300 nan 0.000 0.485 36 D N -0.194 120.115 120.400 -0.153 0.000 2.103 36 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 36 D C 2.248 178.440 176.300 -0.181 0.000 0.978 36 D CA 1.251 55.153 54.000 -0.162 0.000 0.829 36 D CB -0.558 40.225 40.800 -0.028 0.000 0.981 36 D HN 0.440 nan 8.370 nan 0.000 0.464 37 Q N 0.231 119.956 119.800 -0.125 0.000 2.077 37 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 37 Q C 2.249 178.177 176.000 -0.121 0.000 0.989 37 Q CA 1.595 57.343 55.803 -0.092 0.000 0.853 37 Q CB -0.348 28.352 28.738 -0.063 0.000 0.907 37 Q HN 0.288 nan 8.270 nan 0.000 0.418 38 G N 0.360 109.050 108.800 -0.183 0.000 2.421 38 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 38 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 38 G C 1.466 176.236 174.900 -0.217 0.000 1.171 38 G CA 0.872 45.860 45.100 -0.187 0.000 0.775 38 G HN 0.435 nan 8.290 nan 0.000 0.543 39 A N 1.244 123.836 122.820 -0.379 0.000 1.865 39 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 39 A C 2.104 179.628 177.584 -0.100 0.000 1.191 39 A CA 2.087 53.928 52.037 -0.327 0.000 0.623 39 A CB -0.575 18.105 19.000 -0.534 0.000 0.826 39 A HN 0.308 nan 8.150 nan 0.000 0.444 40 D N 0.046 120.394 120.400 -0.088 0.000 2.123 40 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 40 D C 2.289 178.641 176.300 0.086 0.000 0.992 40 D CA 1.556 55.570 54.000 0.023 0.000 0.833 40 D CB -0.404 40.394 40.800 -0.003 0.000 0.954 40 D HN 0.434 nan 8.370 nan 0.000 0.455 41 A N 1.264 124.099 122.820 0.024 0.000 1.883 41 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 41 A C 2.406 180.033 177.584 0.072 0.000 1.186 41 A CA 1.129 53.190 52.037 0.039 0.000 0.624 41 A CB -0.810 18.183 19.000 -0.013 0.000 0.822 41 A HN 0.190 nan 8.150 nan 0.000 0.444 42 I N -2.183 118.414 120.570 0.045 0.000 2.179 42 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 42 I C 2.383 178.577 176.117 0.129 0.000 1.088 42 I CA 1.711 63.053 61.300 0.070 0.000 1.357 42 I CB -0.416 37.604 38.000 0.034 0.000 1.051 42 I HN 0.418 nan 8.210 nan 0.000 0.409 43 F N 1.962 121.922 119.950 0.016 0.000 2.126 43 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 43 F C 2.480 178.315 175.800 0.058 0.000 1.096 43 F CA 1.822 59.838 58.000 0.027 0.000 1.255 43 F CB -0.214 38.786 39.000 0.000 0.000 0.997 43 F HN 0.068 nan 8.300 nan 0.000 0.479 44 E N -1.384 118.903 120.200 0.145 0.000 2.072 44 E HA -0.264 4.086 4.350 -0.000 0.000 0.191 44 E C 2.223 178.875 176.600 0.087 0.000 0.985 44 E CA 1.134 57.609 56.400 0.125 0.000 0.801 44 E CB -0.691 29.150 29.700 0.234 0.000 0.750 44 E HN 0.567 nan 8.360 nan 0.000 0.452 45 H N 1.300 120.369 119.070 -0.001 0.000 2.353 45 H HA -0.072 4.484 4.556 -0.000 0.000 0.300 45 H C 1.979 177.267 175.328 -0.066 0.000 1.090 45 H CA 1.055 57.085 56.048 -0.029 0.000 1.327 45 H CB 0.029 29.775 29.762 -0.026 0.000 1.383 45 H HN 0.126 nan 8.280 nan 0.000 0.508 46 L N 0.642 121.802 121.223 -0.106 0.000 2.549 46 L HA -0.059 4.281 4.340 -0.000 0.000 0.229 46 L C 0.496 177.209 176.870 -0.262 0.000 1.158 46 L CA 0.537 55.260 54.840 -0.194 0.000 0.842 46 L CB -0.014 41.950 42.059 -0.159 0.000 0.952 46 L HN 0.238 nan 8.230 nan 0.000 0.452 47 N N -0.309 118.242 118.700 -0.248 0.000 2.622 47 N HA 0.081 4.821 4.740 -0.000 0.000 0.304 47 N C -0.550 174.970 175.510 0.018 0.000 1.844 47 N CA -0.120 52.822 53.050 -0.180 0.000 0.886 47 N CB 0.721 39.014 38.487 -0.322 0.000 1.366 47 N HN 0.066 nan 8.380 nan 0.000 0.491 48 E N 0.149 120.320 120.200 -0.050 0.000 2.465 48 E HA 0.072 4.422 4.350 -0.000 0.000 0.260 48 E C 1.174 177.804 176.600 0.050 0.000 0.980 48 E CA 0.518 56.880 56.400 -0.062 0.000 0.927 48 E CB 0.521 30.105 29.700 -0.194 0.000 0.934 48 E HN 0.599 nan 8.360 nan 0.000 0.459 49 G N 3.801 112.695 108.800 0.156 0.000 2.180 49 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.263 49 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.263 49 G C 0.891 175.914 174.900 0.205 0.000 0.989 49 G CA 1.122 46.338 45.100 0.194 0.000 0.692 49 G HN 0.534 nan 8.290 nan 0.000 0.526 50 K N -0.981 119.552 120.400 0.221 0.000 2.365 50 K HA 0.366 4.686 4.320 -0.000 0.000 0.195 50 K C 1.226 177.830 176.600 0.007 0.000 1.079 50 K CA -0.029 56.299 56.287 0.068 0.000 0.979 50 K CB 0.343 32.857 32.500 0.022 0.000 0.929 50 K HN 0.399 nan 8.250 nan 0.000 0.523 51 L N 1.090 122.214 121.223 -0.164 0.000 2.418 51 L HA 0.095 4.435 4.340 -0.000 0.000 0.265 51 L C 1.268 178.074 176.870 -0.105 0.000 1.143 51 L CA -0.536 54.172 54.840 -0.219 0.000 0.809 51 L CB 0.502 42.276 42.059 -0.475 0.000 1.124 51 L HN 0.312 nan 8.230 nan 0.000 0.456 52 W N 2.835 124.056 121.300 -0.132 0.000 2.350 52 W HA -0.226 4.434 4.660 -0.000 0.000 0.289 52 W C 1.974 178.456 176.519 -0.061 0.000 1.215 52 W CA 1.596 58.897 57.345 -0.073 0.000 1.236 52 W CB 0.156 29.582 29.460 -0.057 0.000 1.130 52 W HN 0.779 nan 8.180 nan 0.000 0.541 53 K N -0.127 120.237 120.400 -0.059 0.000 2.152 53 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 53 K C 1.715 178.297 176.600 -0.031 0.000 1.048 53 K CA 2.089 58.338 56.287 -0.064 0.000 0.933 53 K CB -0.568 31.928 32.500 -0.007 0.000 0.721 53 K HN 0.363 nan 8.250 nan 0.000 0.447 54 H N -0.213 118.778 119.070 -0.132 0.000 2.355 54 H HA 0.008 4.564 4.556 -0.000 0.000 0.303 54 H C 2.183 177.306 175.328 -0.342 0.000 1.061 54 H CA 1.235 57.198 56.048 -0.142 0.000 1.368 54 H CB 0.039 29.762 29.762 -0.065 0.000 1.412 54 H HN 0.317 nan 8.280 nan 0.000 0.523 55 I N -0.269 120.129 120.570 -0.287 0.000 3.419 55 I HA 0.016 4.186 4.170 -0.000 0.000 0.286 55 I C 2.160 177.800 176.117 -0.796 0.000 1.268 55 I CA 0.492 61.500 61.300 -0.486 0.000 1.414 55 I CB -0.049 37.865 38.000 -0.142 0.000 1.074 55 I HN 0.016 nan 8.210 nan 0.000 0.457 56 K N 2.301 122.094 120.400 -1.013 0.000 2.107 56 K HA -0.319 4.001 4.320 -0.000 0.000 0.211 56 K C 2.175 178.449 176.600 -0.544 0.000 1.049 56 K CA 2.730 58.313 56.287 -1.173 0.000 0.927 56 K CB -0.509 31.365 32.500 -1.044 0.000 0.714 56 K HN 0.762 nan 8.250 nan 0.000 0.452 57 H N -0.244 118.668 119.070 -0.262 0.000 2.457 57 H HA -0.047 4.509 4.556 -0.000 0.000 0.297 57 H C 1.400 176.590 175.328 -0.230 0.000 1.092 57 H CA 1.609 57.550 56.048 -0.179 0.000 1.309 57 H CB -0.368 29.311 29.762 -0.140 0.000 1.382 57 H HN 0.260 nan 8.280 nan 0.000 0.535 58 K N -0.083 120.159 120.400 -0.265 0.000 2.211 58 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 58 K C 0.604 176.752 176.600 -0.754 0.000 1.047 58 K CA 1.716 57.673 56.287 -0.550 0.000 0.935 58 K CB -0.059 31.833 32.500 -1.013 0.000 0.728 58 K HN 0.510 nan 8.250 nan 0.000 0.452 59 Y N -0.069 120.209 120.300 -0.037 0.000 2.453 59 Y HA 0.185 4.735 4.550 -0.000 0.000 0.247 59 Y C 0.263 176.192 175.900 0.049 0.000 1.124 59 Y CA -0.732 57.388 58.100 0.033 0.000 1.243 59 Y CB 0.221 38.739 38.460 0.096 0.000 1.213 59 Y HN -0.038 nan 8.280 nan 0.000 0.523 60 E N 2.349 122.624 120.200 0.125 0.000 2.003 60 E HA 0.519 4.869 4.350 -0.000 0.000 0.279 60 E C -0.554 176.084 176.600 0.065 0.000 1.132 60 E CA -0.143 56.321 56.400 0.107 0.000 0.888 60 E CB 0.009 29.747 29.700 0.063 0.000 1.056 60 E HN 0.283 nan 8.360 nan 0.000 0.399 61 A N 3.869 126.732 122.820 0.071 0.000 1.922 61 A HA 0.098 4.418 4.320 -0.000 0.000 0.272 61 A C 0.555 178.168 177.584 0.048 0.000 1.356 61 A CA -0.031 52.033 52.037 0.044 0.000 1.041 61 A CB -0.507 18.507 19.000 0.022 0.000 1.197 61 A HN 0.659 nan 8.150 nan 0.000 0.533 62 S N 0.283 116.011 115.700 0.047 0.000 2.349 62 S HA 0.420 4.890 4.470 -0.000 0.000 0.216 62 S C 0.947 175.566 174.600 0.032 0.000 1.033 62 S CA 2.373 60.598 58.200 0.043 0.000 1.021 62 S CB -0.206 63.018 63.200 0.040 0.000 0.968 62 S HN 2.421 nan 8.310 nan 0.000 0.426 63 E N 0.000 120.215 120.200 0.025 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