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_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 0.000 177.584 177.584 0.000 0.000 1.274 4 A CA 0.000 52.039 52.037 0.003 0.000 0.836 4 A CB 0.000 19.002 19.000 0.003 0.000 0.831 5 L N -0.312 120.910 121.223 -0.001 0.000 2.046 5 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 5 L C 2.413 179.274 176.870 -0.015 0.000 1.077 5 L CA 1.814 56.647 54.840 -0.011 0.000 0.747 5 L CB -0.336 41.721 42.059 -0.003 0.000 0.896 5 L HN 0.643 nan 8.230 nan 0.000 0.432 6 L N -0.695 120.536 121.223 0.014 0.000 2.083 6 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 6 L C 2.815 179.715 176.870 0.050 0.000 1.083 6 L CA 1.212 56.078 54.840 0.043 0.000 0.752 6 L CB -0.533 41.561 42.059 0.059 0.000 0.899 6 L HN 0.281 nan 8.230 nan 0.000 0.433 7 R N 0.101 120.621 120.500 0.035 0.000 2.066 7 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 7 R C 2.342 178.679 176.300 0.062 0.000 1.131 7 R CA 1.510 57.643 56.100 0.055 0.000 0.955 7 R CB -0.083 30.232 30.300 0.026 0.000 0.851 7 R HN 0.416 nan 8.270 nan 0.000 0.432 8 Q N -0.277 119.526 119.800 0.005 0.000 2.084 8 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 8 Q C 2.155 178.097 176.000 -0.097 0.000 0.978 8 Q CA 1.639 57.424 55.803 -0.029 0.000 0.844 8 Q CB -0.142 28.573 28.738 -0.039 0.000 0.898 8 Q HN 0.418 nan 8.270 nan 0.000 0.426 9 A N 0.449 123.169 122.820 -0.166 0.000 1.902 9 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 9 A C 1.937 179.186 177.584 -0.559 0.000 1.181 9 A CA 1.496 53.276 52.037 -0.428 0.000 0.623 9 A CB -0.927 17.764 19.000 -0.515 0.000 0.818 9 A HN 0.523 nan 8.150 nan 0.000 0.443 10 Y N 1.274 121.372 120.300 -0.336 0.000 2.097 10 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 10 Y C 2.753 178.625 175.900 -0.047 0.000 1.152 10 Y CA 1.989 60.027 58.100 -0.103 0.000 1.136 10 Y CB -0.523 37.961 38.460 0.041 0.000 0.975 10 Y HN 0.294 nan 8.280 nan 0.000 0.498 11 S N 0.271 115.924 115.700 -0.079 0.000 2.348 11 S HA -0.186 4.284 4.470 -0.000 0.000 0.221 11 S C 2.218 176.722 174.600 -0.161 0.000 1.033 11 S CA 1.294 59.419 58.200 -0.126 0.000 1.010 11 S CB -0.857 62.354 63.200 0.018 0.000 0.891 11 S HN 0.644 nan 8.310 nan 0.000 0.442 12 A N 0.564 123.298 122.820 -0.144 0.000 1.930 12 A HA 0.205 4.525 4.320 -0.000 0.000 0.215 12 A C 1.995 179.500 177.584 -0.131 0.000 1.176 12 A CA 0.866 52.830 52.037 -0.121 0.000 0.632 12 A CB -0.317 18.619 19.000 -0.107 0.000 0.819 12 A HN 0.434 nan 8.150 nan 0.000 0.445 13 L N -2.859 118.233 121.223 -0.219 0.000 2.435 13 L HA 0.221 4.561 4.340 -0.000 0.000 0.195 13 L C 2.234 179.190 176.870 0.144 0.000 1.072 13 L CA 0.426 55.185 54.840 -0.134 0.000 0.833 13 L CB -0.576 41.285 42.059 -0.330 0.000 1.081 13 L HN 0.360 nan 8.230 nan 0.000 0.485 14 F N 0.207 120.138 119.950 -0.031 0.000 2.615 14 F HA 0.023 4.550 4.527 -0.000 0.000 0.297 14 F C 2.686 178.432 175.800 -0.090 0.000 1.124 14 F CA -0.051 58.010 58.000 0.101 0.000 1.451 14 F CB -0.039 39.065 39.000 0.173 0.000 1.103 14 F HN 0.010 nan 8.300 nan 0.000 0.569 15 R N 1.328 121.687 120.500 -0.236 0.000 2.070 15 R HA -0.026 4.314 4.340 -0.000 0.000 0.227 15 R C 0.686 176.933 176.300 -0.088 0.000 1.147 15 R CA 0.883 56.774 56.100 -0.349 0.000 0.924 15 R CB -0.089 29.920 30.300 -0.484 0.000 0.827 15 R HN 0.029 nan 8.270 nan 0.000 0.431 16 R N 0.640 121.114 120.500 -0.044 0.000 2.489 16 R HA 0.013 4.353 4.340 -0.000 0.000 0.287 16 R C 0.997 177.331 176.300 0.056 0.000 1.053 16 R CA 0.132 56.233 56.100 0.001 0.000 1.036 16 R CB 0.836 31.138 30.300 0.003 0.000 0.966 16 R HN 0.315 nan 8.270 nan 0.000 0.432 17 T N 0.955 115.521 114.554 0.021 0.000 2.833 17 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 17 T C 2.003 176.759 174.700 0.093 0.000 1.054 17 T CA 1.915 64.027 62.100 0.020 0.000 1.135 17 T CB -0.055 68.787 68.868 -0.043 0.000 0.869 17 T HN 0.759 nan 8.240 nan 0.000 0.466 18 S N 2.140 117.878 115.700 0.065 0.000 2.348 18 S HA -0.191 4.279 4.470 -0.000 0.000 0.221 18 S C 2.389 177.046 174.600 0.094 0.000 1.033 18 S CA 1.904 60.143 58.200 0.066 0.000 1.010 18 S CB -1.409 61.813 63.200 0.036 0.000 0.891 18 S HN 0.689 nan 8.310 nan 0.000 0.442 19 T N -0.903 113.705 114.554 0.089 0.000 2.833 19 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 19 T C 1.512 176.295 174.700 0.138 0.000 1.054 19 T CA 1.185 63.335 62.100 0.083 0.000 1.135 19 T CB -0.964 67.934 68.868 0.049 0.000 0.869 19 T HN 0.349 nan 8.240 nan 0.000 0.466 20 F N 2.624 122.605 119.950 0.050 0.000 2.171 20 F HA 0.181 4.708 4.527 -0.000 0.000 0.300 20 F C 2.558 178.383 175.800 0.041 0.000 1.090 20 F CA 0.661 58.710 58.000 0.082 0.000 1.293 20 F CB -0.761 38.265 39.000 0.043 0.000 1.013 20 F HN 0.279 nan 8.300 nan 0.000 0.486 21 A N 0.435 123.432 122.820 0.295 0.000 1.897 21 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 21 A C 2.253 179.873 177.584 0.059 0.000 1.181 21 A CA 1.550 53.694 52.037 0.178 0.000 0.620 21 A CB -1.073 18.010 19.000 0.138 0.000 0.821 21 A HN 0.458 nan 8.150 nan 0.000 0.443 22 L N -0.599 120.652 121.223 0.046 0.000 2.141 22 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 22 L C 2.667 179.530 176.870 -0.012 0.000 1.094 22 L CA 1.616 56.466 54.840 0.017 0.000 0.763 22 L CB -0.896 41.174 42.059 0.018 0.000 0.908 22 L HN 0.324 nan 8.230 nan 0.000 0.437 23 T N -0.666 113.866 114.554 -0.037 0.000 2.821 23 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 23 T C 2.003 176.638 174.700 -0.107 0.000 1.046 23 T CA 1.102 63.161 62.100 -0.069 0.000 1.139 23 T CB -0.122 68.700 68.868 -0.077 0.000 0.871 23 T HN 0.062 nan 8.240 nan 0.000 0.454 24 V N 1.052 120.871 119.914 -0.158 0.000 2.453 24 V HA -0.101 4.019 4.120 -0.000 0.000 0.247 24 V C 2.589 178.648 176.094 -0.058 0.000 1.048 24 V CA 1.031 63.248 62.300 -0.140 0.000 1.049 24 V CB -0.480 31.269 31.823 -0.122 0.000 0.672 24 V HN 0.307 nan 8.190 nan 0.000 0.457 25 V N -0.385 119.513 119.914 -0.027 0.000 2.270 25 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 25 V C 2.328 178.424 176.094 0.004 0.000 1.043 25 V CA 1.803 64.101 62.300 -0.004 0.000 1.014 25 V CB -0.499 31.328 31.823 0.007 0.000 0.645 25 V HN 0.390 nan 8.190 nan 0.000 0.447 26 L N 0.959 122.183 121.223 0.002 0.000 2.083 26 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 26 L C 2.577 179.463 176.870 0.026 0.000 1.083 26 L CA 2.230 57.078 54.840 0.014 0.000 0.752 26 L CB -1.547 40.517 42.059 0.008 0.000 0.899 26 L HN 0.365 nan 8.230 nan 0.000 0.433 27 G N -0.953 107.852 108.800 0.009 0.000 2.446 27 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 27 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 27 G C 1.720 176.662 174.900 0.069 0.000 1.168 27 G CA 0.969 46.084 45.100 0.025 0.000 0.771 27 G HN 0.504 nan 8.290 nan 0.000 0.551 28 A N 0.032 122.873 122.820 0.035 0.000 1.877 28 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 28 A C 2.629 180.294 177.584 0.134 0.000 1.186 28 A CA 1.867 53.949 52.037 0.074 0.000 0.620 28 A CB -0.742 18.271 19.000 0.021 0.000 0.822 28 A HN 0.272 nan 8.150 nan 0.000 0.443 29 V N 0.267 120.232 119.914 0.084 0.000 2.282 29 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 29 V C 2.608 178.755 176.094 0.089 0.000 1.057 29 V CA 2.171 64.516 62.300 0.075 0.000 1.032 29 V CB -0.784 31.068 31.823 0.048 0.000 0.645 29 V HN 0.574 nan 8.190 nan 0.000 0.447 30 L N -1.455 119.825 121.223 0.095 0.000 2.027 30 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 30 L C 2.399 179.342 176.870 0.121 0.000 1.074 30 L CA 1.962 56.856 54.840 0.091 0.000 0.745 30 L CB -0.694 41.416 42.059 0.085 0.000 0.898 30 L HN 0.365 nan 8.230 nan 0.000 0.433 31 F N 1.156 121.124 119.950 0.030 0.000 2.065 31 F HA -0.302 4.225 4.527 -0.000 0.000 0.298 31 F C 2.593 178.450 175.800 0.095 0.000 1.112 31 F CA 2.147 60.175 58.000 0.047 0.000 1.212 31 F CB -0.235 38.764 39.000 -0.002 0.000 0.975 31 F HN 0.103 nan 8.300 nan 0.000 0.476 32 E N 0.164 120.457 120.200 0.155 0.000 2.033 32 E HA -0.335 4.015 4.350 -0.000 0.000 0.199 32 E C 2.539 179.147 176.600 0.014 0.000 1.011 32 E CA 1.637 58.093 56.400 0.093 0.000 0.815 32 E CB -0.347 29.434 29.700 0.135 0.000 0.755 32 E HN 0.411 nan 8.360 nan 0.000 0.451 33 R N -0.050 120.461 120.500 0.018 0.000 2.094 33 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 33 R C 2.260 178.537 176.300 -0.038 0.000 1.137 33 R CA 1.808 57.908 56.100 0.000 0.000 0.943 33 R CB -0.375 29.931 30.300 0.011 0.000 0.850 33 R HN 0.233 nan 8.270 nan 0.000 0.433 34 A N 0.003 122.783 122.820 -0.066 0.000 1.873 34 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 34 A C 2.042 179.535 177.584 -0.152 0.000 1.186 34 A CA 1.266 53.246 52.037 -0.095 0.000 0.616 34 A CB -0.808 18.143 19.000 -0.082 0.000 0.823 34 A HN 0.527 nan 8.150 nan 0.000 0.442 35 F N 1.224 120.903 119.950 -0.452 0.000 2.134 35 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 35 F C 1.828 177.492 175.800 -0.227 0.000 1.097 35 F CA 2.022 59.737 58.000 -0.476 0.000 1.264 35 F CB -0.128 38.333 39.000 -0.898 0.000 1.001 35 F HN 0.235 nan 8.300 nan 0.000 0.479 36 D N -0.004 120.335 120.400 -0.103 0.000 2.084 36 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 36 D C 2.264 178.466 176.300 -0.164 0.000 0.990 36 D CA 1.508 55.439 54.000 -0.116 0.000 0.826 36 D CB -0.651 40.146 40.800 -0.006 0.000 0.971 36 D HN 0.430 nan 8.370 nan 0.000 0.453 37 Q N 0.136 119.868 119.800 -0.113 0.000 2.045 37 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 37 Q C 2.301 178.230 176.000 -0.119 0.000 0.991 37 Q CA 1.592 57.342 55.803 -0.088 0.000 0.851 37 Q CB -0.435 28.268 28.738 -0.059 0.000 0.911 37 Q HN 0.302 nan 8.270 nan 0.000 0.418 38 G N 0.514 109.209 108.800 -0.174 0.000 2.418 38 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 38 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 38 G C 1.487 176.256 174.900 -0.219 0.000 1.158 38 G CA 0.946 45.938 45.100 -0.181 0.000 0.771 38 G HN 0.437 nan 8.290 nan 0.000 0.545 39 A N 1.026 123.616 122.820 -0.383 0.000 1.877 39 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 39 A C 2.106 179.618 177.584 -0.120 0.000 1.186 39 A CA 2.031 53.850 52.037 -0.364 0.000 0.620 39 A CB -0.438 18.181 19.000 -0.634 0.000 0.822 39 A HN 0.298 nan 8.150 nan 0.000 0.443 40 D N 0.044 120.390 120.400 -0.090 0.000 2.117 40 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 40 D C 2.286 178.640 176.300 0.090 0.000 0.987 40 D CA 1.429 55.446 54.000 0.029 0.000 0.829 40 D CB -0.342 40.462 40.800 0.006 0.000 0.961 40 D HN 0.425 nan 8.370 nan 0.000 0.460 41 A N 1.360 124.197 122.820 0.027 0.000 1.845 41 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 41 A C 2.400 180.028 177.584 0.074 0.000 1.195 41 A CA 1.017 53.080 52.037 0.043 0.000 0.616 41 A CB -0.872 18.122 19.000 -0.009 0.000 0.832 41 A HN 0.173 nan 8.150 nan 0.000 0.443 42 I N -1.869 118.723 120.570 0.037 0.000 2.248 42 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 42 I C 2.387 178.584 176.117 0.133 0.000 1.107 42 I CA 1.790 63.126 61.300 0.060 0.000 1.373 42 I CB -0.365 37.648 38.000 0.022 0.000 1.055 42 I HN 0.449 nan 8.210 nan 0.000 0.418 43 F N 1.846 121.806 119.950 0.017 0.000 2.128 43 F HA -0.161 4.366 4.527 -0.000 0.000 0.295 43 F C 2.455 178.295 175.800 0.065 0.000 1.100 43 F CA 1.634 59.652 58.000 0.031 0.000 1.260 43 F CB -0.255 38.747 39.000 0.003 0.000 1.009 43 F HN 0.021 nan 8.300 nan 0.000 0.476 44 E N -1.264 118.979 120.200 0.071 0.000 2.150 44 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 44 E C 2.167 178.790 176.600 0.038 0.000 0.985 44 E CA 1.078 57.501 56.400 0.038 0.000 0.814 44 E CB -0.597 29.201 29.700 0.163 0.000 0.752 44 E HN 0.560 nan 8.360 nan 0.000 0.466 45 H N 1.182 120.233 119.070 -0.032 0.000 2.357 45 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 45 H C 1.924 177.201 175.328 -0.086 0.000 1.082 45 H CA 1.008 57.028 56.048 -0.046 0.000 1.342 45 H CB 0.102 29.845 29.762 -0.032 0.000 1.389 45 H HN 0.135 nan 8.280 nan 0.000 0.511 46 L N 0.578 121.744 121.223 -0.096 0.000 2.551 46 L HA -0.052 4.288 4.340 -0.000 0.000 0.228 46 L C 0.823 177.551 176.870 -0.238 0.000 1.153 46 L CA 0.492 55.234 54.840 -0.162 0.000 0.851 46 L CB -0.045 41.946 42.059 -0.113 0.000 0.959 46 L HN 0.237 nan 8.230 nan 0.000 0.451 47 N N -0.934 117.614 118.700 -0.254 0.000 2.377 47 N HA 0.060 4.800 4.740 -0.000 0.000 0.259 47 N C -0.267 175.237 175.510 -0.010 0.000 1.332 47 N CA -0.081 52.860 53.050 -0.183 0.000 0.877 47 N CB 0.721 39.014 38.487 -0.323 0.000 1.299 47 N HN 0.119 nan 8.380 nan 0.000 0.501 48 E N 0.453 120.576 120.200 -0.128 0.000 2.608 48 E HA -0.016 4.334 4.350 -0.000 0.000 0.259 48 E C 1.207 177.653 176.600 -0.257 0.000 0.951 48 E CA 0.920 57.129 56.400 -0.319 0.000 0.945 48 E CB 0.399 29.883 29.700 -0.360 0.000 0.916 48 E HN 0.557 nan 8.360 nan 0.000 0.477 49 G N 3.797 112.313 108.800 -0.473 0.000 2.184 49 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.264 49 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.264 49 G C 0.936 175.946 174.900 0.184 0.000 0.975 49 G CA 0.891 45.953 45.100 -0.063 0.000 0.642 49 G HN 0.524 nan 8.290 nan 0.000 0.536 50 K N -0.553 120.038 120.400 0.318 0.000 2.348 50 K HA 0.414 4.734 4.320 -0.000 0.000 0.194 50 K C 1.200 177.864 176.600 0.107 0.000 1.052 50 K CA -0.031 56.346 56.287 0.151 0.000 1.004 50 K CB 0.347 32.890 32.500 0.071 0.000 0.873 50 K HN 0.401 nan 8.250 nan 0.000 0.523 51 L N 0.729 121.954 121.223 0.002 0.000 2.439 51 L HA 0.118 4.458 4.340 -0.000 0.000 0.261 51 L C 1.247 178.089 176.870 -0.047 0.000 1.153 51 L CA -0.605 54.154 54.840 -0.134 0.000 0.808 51 L CB 0.457 42.269 42.059 -0.412 0.000 1.126 51 L HN 0.285 nan 8.230 nan 0.000 0.460 52 W N 1.877 123.116 121.300 -0.101 0.000 2.364 52 W HA -0.176 4.484 4.660 -0.000 0.000 0.281 52 W C 1.862 178.350 176.519 -0.053 0.000 1.219 52 W CA 1.263 58.579 57.345 -0.049 0.000 1.220 52 W CB 0.187 29.625 29.460 -0.036 0.000 1.127 52 W HN 0.734 nan 8.180 nan 0.000 0.556 53 K N -0.249 120.086 120.400 -0.108 0.000 2.097 53 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 53 K C 1.759 178.301 176.600 -0.098 0.000 1.049 53 K CA 1.921 58.126 56.287 -0.137 0.000 0.933 53 K CB -0.446 31.975 32.500 -0.132 0.000 0.717 53 K HN 0.340 nan 8.250 nan 0.000 0.442 54 H N -0.657 118.359 119.070 -0.090 0.000 2.403 54 H HA -0.020 4.536 4.556 -0.000 0.000 0.298 54 H C 1.864 177.059 175.328 -0.221 0.000 1.059 54 H CA 0.703 56.700 56.048 -0.086 0.000 1.363 54 H CB 0.325 30.060 29.762 -0.045 0.000 1.410 54 H HN 0.106 nan 8.280 nan 0.000 0.528 55 I N 1.218 121.663 120.570 -0.208 0.000 2.400 55 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 55 I C 2.340 178.000 176.117 -0.762 0.000 1.109 55 I CA 0.776 61.834 61.300 -0.404 0.000 1.425 55 I CB -0.877 37.039 38.000 -0.140 0.000 1.094 55 I HN 0.196 nan 8.210 nan 0.000 0.425 56 K N 1.652 121.450 120.400 -1.003 0.000 2.097 56 K HA -0.355 3.965 4.320 -0.000 0.000 0.223 56 K C 2.209 178.479 176.600 -0.550 0.000 1.049 56 K CA 2.943 58.585 56.287 -1.074 0.000 0.956 56 K CB -0.600 31.359 32.500 -0.902 0.000 0.746 56 K HN 0.561 nan 8.250 nan 0.000 0.461 57 H N -0.238 118.661 119.070 -0.285 0.000 2.431 57 H HA -0.112 4.444 4.556 -0.000 0.000 0.297 57 H C 1.545 176.723 175.328 -0.250 0.000 1.115 57 H CA 2.043 57.972 56.048 -0.199 0.000 1.277 57 H CB -0.370 29.300 29.762 -0.152 0.000 1.372 57 H HN 0.373 nan 8.280 nan 0.000 0.516 58 K N -0.072 119.991 120.400 -0.562 0.000 2.057 58 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 58 K C 1.165 177.375 176.600 -0.651 0.000 1.049 58 K CA 1.841 57.758 56.287 -0.617 0.000 0.931 58 K CB -0.143 31.679 32.500 -1.129 0.000 0.714 58 K HN 0.488 nan 8.250 nan 0.000 0.440 59 Y N 0.633 120.865 120.300 -0.112 0.000 2.458 59 Y HA 0.149 4.699 4.550 -0.000 0.000 0.254 59 Y C 0.720 176.633 175.900 0.021 0.000 1.120 59 Y CA -0.593 57.499 58.100 -0.013 0.000 1.282 59 Y CB 0.026 38.516 38.460 0.050 0.000 1.109 59 Y HN -0.056 nan 8.280 nan 0.000 0.526 60 E N 2.558 122.814 120.200 0.093 0.000 2.415 60 E HA 0.241 4.591 4.350 -0.000 0.000 0.263 60 E C -0.014 176.630 176.600 0.073 0.000 0.995 60 E CA 0.639 57.097 56.400 0.097 0.000 0.915 60 E CB 1.063 30.793 29.700 0.050 0.000 0.951 60 E HN 0.335 nan 8.360 nan 0.000 0.449 61 A N 3.660 126.529 122.820 0.081 0.000 2.683 61 A HA 0.099 4.418 4.320 -0.000 0.000 0.207 61 A C 1.031 178.648 177.584 0.055 0.000 0.945 61 A CA 0.360 52.432 52.037 0.059 0.000 1.233 61 A CB -0.682 18.355 19.000 0.061 0.000 1.227 61 A HN 0.601 nan 8.150 nan 0.000 0.470 62 S N -0.168 115.566 115.700 0.058 0.000 2.406 62 S HA 0.442 4.912 4.470 -0.000 0.000 0.211 62 S C 0.958 175.579 174.600 0.036 0.000 1.045 62 S CA 1.848 60.078 58.200 0.050 0.000 1.058 62 S CB -0.318 62.914 63.200 0.053 0.000 1.044 62 S HN 2.044 nan 8.310 nan 0.000 0.413 63 E N 0.000 120.219 120.200 0.032 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