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 2esw_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLGSQLVVRA KFNFQQTNED ELSFSKGDVI HVTRVEEGGW WEGTHNGRTG DATA SEQUENCE WFPSNYVREI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.280 177.300 -0.034 0.000 1.155 2 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 3 L N 0.963 122.150 121.223 -0.060 0.000 2.678 3 L HA 0.022 4.363 4.340 0.001 0.000 0.285 3 L C 1.677 178.517 176.870 -0.051 0.000 1.233 3 L CA 1.297 56.092 54.840 -0.075 0.000 0.920 3 L CB 0.422 42.412 42.059 -0.115 0.000 1.176 3 L HN 0.794 nan 8.230 nan 0.000 0.495 4 G N 2.174 110.945 108.800 -0.047 0.000 2.492 4 G HA2 -0.073 3.888 3.960 0.001 0.000 0.214 4 G HA3 -0.073 3.888 3.960 0.001 0.000 0.214 4 G C 0.815 175.694 174.900 -0.035 0.000 1.147 4 G CA 0.454 45.534 45.100 -0.033 0.000 0.809 4 G HN 0.658 nan 8.290 nan 0.000 0.533 5 S N -0.535 115.135 115.700 -0.050 0.000 2.624 5 S HA 0.463 4.934 4.470 0.001 0.000 0.263 5 S C -0.148 174.418 174.600 -0.057 0.000 1.287 5 S CA -0.435 57.734 58.200 -0.052 0.000 0.990 5 S CB 1.530 64.693 63.200 -0.061 0.000 0.950 5 S HN 0.115 nan 8.310 nan 0.000 0.561 6 Q N 0.514 120.279 119.800 -0.058 0.000 2.706 6 Q HA 0.460 4.801 4.340 0.001 0.000 0.250 6 Q C -1.268 174.660 176.000 -0.121 0.000 1.120 6 Q CA -0.283 55.476 55.803 -0.073 0.000 0.972 6 Q CB 0.753 29.466 28.738 -0.042 0.000 1.173 6 Q HN 0.585 nan 8.270 nan 0.000 0.522 7 L N 2.182 123.322 121.223 -0.138 0.000 2.276 7 L HA 0.539 4.880 4.340 0.001 0.000 0.286 7 L C -1.222 175.532 176.870 -0.193 0.000 1.061 7 L CA -0.323 54.432 54.840 -0.143 0.000 0.807 7 L CB 1.110 43.084 42.059 -0.142 0.000 1.177 7 L HN 0.188 nan 8.230 nan 0.000 0.429 8 V N 5.849 125.650 119.914 -0.189 0.000 2.604 8 V HA 0.736 4.857 4.120 0.001 0.000 0.305 8 V C -0.369 175.673 176.094 -0.086 0.000 1.043 8 V CA -0.411 61.754 62.300 -0.225 0.000 0.888 8 V CB 2.022 33.660 31.823 -0.308 0.000 0.995 8 V HN 0.732 nan 8.190 nan 0.000 0.429 9 V N 2.364 122.236 119.914 -0.069 0.000 3.102 9 V HA 0.782 4.903 4.120 0.001 0.000 0.312 9 V C -0.695 175.310 176.094 -0.149 0.000 1.135 9 V CA -1.092 61.175 62.300 -0.056 0.000 1.022 9 V CB 2.118 33.959 31.823 0.030 0.000 1.056 9 V HN 0.909 nan 8.190 nan 0.000 0.436 10 R N 1.971 122.380 120.500 -0.151 0.000 2.494 10 R HA 0.795 5.136 4.340 0.001 0.000 0.305 10 R C -0.099 176.060 176.300 -0.234 0.000 0.959 10 R CA -0.145 55.841 56.100 -0.191 0.000 0.864 10 R CB 1.759 31.983 30.300 -0.127 0.000 1.159 10 R HN 1.329 nan 8.270 nan 0.000 0.446 11 A N 3.784 126.416 122.820 -0.313 0.000 2.492 11 A HA 0.129 4.450 4.320 0.001 0.000 0.254 11 A C 0.254 177.763 177.584 -0.125 0.000 1.091 11 A CA -0.107 51.781 52.037 -0.248 0.000 0.768 11 A CB 0.446 19.295 19.000 -0.251 0.000 1.028 11 A HN 0.776 nan 8.150 nan 0.000 0.498 12 K N 1.266 121.578 120.400 -0.146 0.000 2.356 12 K HA 0.216 4.537 4.320 0.001 0.000 0.195 12 K C -0.663 175.533 176.600 -0.673 0.000 1.037 12 K CA 0.846 56.855 56.287 -0.464 0.000 1.014 12 K CB -0.113 31.975 32.500 -0.687 0.000 0.815 12 K HN 0.682 nan 8.250 nan 0.000 0.507 13 F N -0.165 119.804 119.950 0.031 0.000 2.664 13 F HA 0.344 4.872 4.527 0.001 0.000 0.317 13 F C 0.310 176.248 175.800 0.230 0.000 1.108 13 F CA -1.340 56.671 58.000 0.019 0.000 0.957 13 F CB 0.552 39.405 39.000 -0.244 0.000 1.365 13 F HN -0.308 nan 8.300 nan 0.000 0.475 14 N N 0.781 119.704 118.700 0.373 0.000 2.529 14 N HA 0.320 5.061 4.740 0.001 0.000 0.278 14 N C -1.612 174.042 175.510 0.239 0.000 1.146 14 N CA 0.043 53.243 53.050 0.249 0.000 0.980 14 N CB 1.351 39.921 38.487 0.137 0.000 1.124 14 N HN 0.486 nan 8.380 nan 0.000 0.458 15 F N 1.327 121.108 119.950 -0.281 0.000 2.562 15 F HA 0.259 4.787 4.527 0.001 0.000 0.319 15 F C -0.976 174.612 175.800 -0.354 0.000 1.154 15 F CA -0.816 56.923 58.000 -0.435 0.000 0.931 15 F CB 1.265 39.575 39.000 -1.150 0.000 1.198 15 F HN 0.230 nan 8.300 nan 0.000 0.444 16 Q N 5.078 124.326 119.800 -0.920 0.000 2.303 16 Q HA 0.270 4.610 4.340 0.001 0.000 0.257 16 Q C -0.668 174.650 176.000 -1.137 0.000 0.941 16 Q CA -0.615 54.761 55.803 -0.712 0.000 0.931 16 Q CB 1.332 29.849 28.738 -0.369 0.000 1.215 16 Q HN 0.663 nan 8.270 nan 0.000 0.437 17 Q N 0.648 120.019 119.800 -0.715 0.000 2.315 17 Q HA -0.000 4.340 4.340 0.001 0.000 0.289 17 Q C 0.064 175.930 176.000 -0.224 0.000 1.044 17 Q CA 0.842 56.417 55.803 -0.380 0.000 0.920 17 Q CB 0.418 29.152 28.738 -0.008 0.000 1.214 17 Q HN 0.752 nan 8.270 nan 0.000 0.392 18 T N -0.511 114.028 114.554 -0.025 0.000 3.060 18 T HA 0.186 4.537 4.350 0.001 0.000 0.249 18 T C -0.189 174.518 174.700 0.011 0.000 1.079 18 T CA 0.246 62.350 62.100 0.006 0.000 1.013 18 T CB 0.042 68.966 68.868 0.094 0.000 0.975 18 T HN 0.676 nan 8.240 nan 0.000 0.518 19 N N 0.339 119.066 118.700 0.046 0.000 2.610 19 N HA 0.411 5.152 4.740 0.001 0.000 0.264 19 N C -0.186 175.366 175.510 0.071 0.000 1.348 19 N CA -0.818 52.252 53.050 0.032 0.000 0.819 19 N CB 1.795 40.283 38.487 0.002 0.000 1.521 19 N HN -0.034 nan 8.380 nan 0.000 0.497 20 E N -0.307 119.928 120.200 0.057 0.000 2.268 20 E HA -0.145 4.206 4.350 0.001 0.000 0.195 20 E C 0.295 176.970 176.600 0.124 0.000 0.995 20 E CA 1.002 57.447 56.400 0.075 0.000 0.836 20 E CB -0.261 29.470 29.700 0.053 0.000 0.763 20 E HN 0.619 nan 8.360 nan 0.000 0.491 21 D N 0.734 121.223 120.400 0.148 0.000 2.336 21 D HA 0.006 4.646 4.640 0.001 0.000 0.228 21 D C -0.283 176.241 176.300 0.374 0.000 1.120 21 D CA -0.094 54.047 54.000 0.235 0.000 0.839 21 D CB -0.055 40.873 40.800 0.213 0.000 0.932 21 D HN 0.187 nan 8.370 nan 0.000 0.509 22 E N 0.031 120.438 120.200 0.345 0.000 2.263 22 E HA 0.448 4.798 4.350 0.001 0.000 0.264 22 E C -0.666 176.202 176.600 0.446 0.000 0.923 22 E CA -1.016 55.685 56.400 0.503 0.000 0.802 22 E CB 2.641 32.695 29.700 0.589 0.000 1.228 22 E HN 0.041 nan 8.360 nan 0.000 0.417 23 L N 1.878 123.443 121.223 0.570 0.000 2.276 23 L HA 0.294 4.635 4.340 0.001 0.000 0.286 23 L C -0.461 176.711 176.870 0.502 0.000 1.061 23 L CA -0.159 54.982 54.840 0.502 0.000 0.807 23 L CB 1.296 43.691 42.059 0.561 0.000 1.177 23 L HN 0.528 nan 8.230 nan 0.000 0.429 24 S N 4.145 120.014 115.700 0.281 0.000 2.585 24 S HA 0.750 5.221 4.470 0.001 0.000 0.277 24 S C -0.693 174.037 174.600 0.216 0.000 1.241 24 S CA -0.405 57.837 58.200 0.070 0.000 1.041 24 S CB 1.233 64.430 63.200 -0.005 0.000 0.987 24 S HN 0.446 nan 8.310 nan 0.000 0.512 25 F N -1.520 118.537 119.950 0.179 0.000 2.741 25 F HA 0.731 5.259 4.527 0.001 0.000 0.311 25 F C -0.761 175.096 175.800 0.095 0.000 1.149 25 F CA -1.114 56.943 58.000 0.095 0.000 0.930 25 F CB 0.639 39.626 39.000 -0.022 0.000 1.312 25 F HN 0.338 nan 8.300 nan 0.000 0.450 26 S N 0.427 116.341 115.700 0.357 0.000 2.578 26 S HA 0.436 4.907 4.470 0.001 0.000 0.301 26 S C -0.833 173.914 174.600 0.246 0.000 1.091 26 S CA -1.041 57.306 58.200 0.244 0.000 1.032 26 S CB 1.600 64.884 63.200 0.141 0.000 1.064 26 S HN 0.811 nan 8.310 nan 0.000 0.508 27 K N 0.568 121.083 120.400 0.192 0.000 2.524 27 K HA 0.227 4.548 4.320 0.001 0.000 0.279 27 K C 1.197 177.813 176.600 0.027 0.000 0.993 27 K CA 1.238 57.588 56.287 0.104 0.000 1.030 27 K CB -0.320 32.210 32.500 0.050 0.000 0.891 27 K HN 0.909 nan 8.250 nan 0.000 0.488 28 G N 2.975 111.754 108.800 -0.035 0.000 2.258 28 G HA2 -0.215 3.745 3.960 0.001 0.000 0.233 28 G HA3 -0.215 3.745 3.960 0.001 0.000 0.233 28 G C -0.348 174.501 174.900 -0.084 0.000 1.006 28 G CA 0.161 45.228 45.100 -0.055 0.000 0.620 28 G HN 0.732 nan 8.290 nan 0.000 0.511 29 D N 0.520 120.846 120.400 -0.124 0.000 2.423 29 D HA 0.438 5.078 4.640 0.001 0.000 0.238 29 D C 0.548 176.657 176.300 -0.318 0.000 1.142 29 D CA 0.151 53.999 54.000 -0.253 0.000 0.884 29 D CB 1.690 42.208 40.800 -0.471 0.000 1.199 29 D HN 0.197 nan 8.370 nan 0.000 0.438 30 V N 3.179 122.950 119.914 -0.238 0.000 2.427 30 V HA 0.371 4.492 4.120 0.001 0.000 0.286 30 V C 0.399 176.415 176.094 -0.131 0.000 1.034 30 V CA -0.582 61.635 62.300 -0.139 0.000 0.893 30 V CB 1.129 32.960 31.823 0.014 0.000 0.982 30 V HN 0.315 nan 8.190 nan 0.000 0.452 31 I N 3.964 124.428 120.570 -0.176 0.000 2.433 31 I HA 0.415 4.586 4.170 0.001 0.000 0.292 31 I C -0.746 175.406 176.117 0.058 0.000 1.001 31 I CA -0.801 60.431 61.300 -0.114 0.000 1.119 31 I CB 1.769 39.490 38.000 -0.465 0.000 1.289 31 I HN 0.551 nan 8.210 nan 0.000 0.438 32 H N 4.678 123.750 119.070 0.004 0.000 2.705 32 H HA 0.300 4.857 4.556 0.001 0.000 0.291 32 H C -0.488 174.875 175.328 0.058 0.000 1.085 32 H CA -0.245 55.817 56.048 0.024 0.000 1.357 32 H CB 0.980 30.755 29.762 0.021 0.000 1.419 32 H HN 0.202 nan 8.280 nan 0.000 0.462 33 V N 3.951 123.919 119.914 0.089 0.000 2.572 33 V HA 0.035 4.156 4.120 0.001 0.000 0.291 33 V C 1.305 177.405 176.094 0.009 0.000 1.039 33 V CA 0.800 63.161 62.300 0.102 0.000 1.055 33 V CB 1.025 32.861 31.823 0.021 0.000 0.969 33 V HN 1.046 nan 8.190 nan 0.000 0.482 34 T N 1.943 116.485 114.554 -0.020 0.000 2.999 34 T HA 0.308 4.658 4.350 0.001 0.000 0.247 34 T C 0.703 175.329 174.700 -0.123 0.000 1.012 34 T CA -0.110 61.953 62.100 -0.061 0.000 1.048 34 T CB 0.424 69.262 68.868 -0.050 0.000 1.020 34 T HN 0.474 nan 8.240 nan 0.000 0.478 35 R N 0.211 120.593 120.500 -0.197 0.000 2.673 35 R HA 0.701 5.042 4.340 0.001 0.000 0.281 35 R C -2.089 174.063 176.300 -0.246 0.000 0.991 35 R CA -0.620 55.364 56.100 -0.193 0.000 0.896 35 R CB 2.988 33.176 30.300 -0.188 0.000 1.201 35 R HN 0.065 nan 8.270 nan 0.000 0.457 36 V N 2.604 122.382 119.914 -0.227 0.000 2.419 36 V HA 0.303 4.424 4.120 0.001 0.000 0.287 36 V C -0.810 175.256 176.094 -0.047 0.000 1.017 36 V CA -0.632 61.435 62.300 -0.388 0.000 0.844 36 V CB 1.622 33.028 31.823 -0.694 0.000 1.011 36 V HN 0.678 nan 8.190 nan 0.000 0.429 37 E N 2.704 123.028 120.200 0.206 0.000 2.256 37 E HA 0.569 4.920 4.350 0.001 0.000 0.267 37 E C -0.502 176.253 176.600 0.259 0.000 0.892 37 E CA -0.699 55.836 56.400 0.226 0.000 0.775 37 E CB 1.867 31.727 29.700 0.266 0.000 1.207 37 E HN 0.665 nan 8.360 nan 0.000 0.420 38 E N 1.496 121.798 120.200 0.169 0.000 2.415 38 E HA 0.395 4.746 4.350 0.001 0.000 0.262 38 E C 0.578 177.271 176.600 0.154 0.000 1.038 38 E CA 1.627 58.122 56.400 0.159 0.000 0.921 38 E CB 0.615 30.375 29.700 0.100 0.000 0.950 38 E HN 0.667 nan 8.360 nan 0.000 0.438 39 G N 1.749 110.641 108.800 0.154 0.000 2.421 39 G HA2 -0.036 3.925 3.960 0.001 0.000 0.188 39 G HA3 -0.036 3.925 3.960 0.001 0.000 0.188 39 G C 0.887 175.914 174.900 0.212 0.000 1.001 39 G CA 0.217 45.407 45.100 0.149 0.000 0.693 39 G HN 1.529 nan 8.290 nan 0.000 0.479 40 G N -1.734 107.177 108.800 0.185 0.000 2.194 40 G HA2 -0.234 3.727 3.960 0.001 0.000 0.236 40 G HA3 -0.234 3.727 3.960 0.001 0.000 0.236 40 G C 0.052 174.841 174.900 -0.185 0.000 0.987 40 G CA 0.469 45.574 45.100 0.008 0.000 0.635 40 G HN 1.040 nan 8.290 nan 0.000 0.520 41 W N 0.467 121.763 121.300 -0.007 0.000 2.417 41 W HA 0.785 5.445 4.660 0.001 0.000 0.315 41 W C -0.391 176.347 176.519 0.365 0.000 1.045 41 W CA -1.129 56.236 57.345 0.033 0.000 1.221 41 W CB 0.719 30.219 29.460 0.066 0.000 1.309 41 W HN 0.081 nan 8.180 nan 0.000 0.453 42 W N 1.789 122.955 121.300 -0.224 0.000 2.655 42 W HA 0.474 5.135 4.660 0.002 0.000 0.358 42 W C -0.083 175.939 176.519 -0.829 0.000 1.100 42 W CA -1.855 55.217 57.345 -0.454 0.000 1.195 42 W CB 0.780 29.822 29.460 -0.697 0.000 1.403 42 W HN 0.212 nan 8.180 nan 0.000 0.589 43 E N 0.244 120.018 120.200 -0.711 0.000 2.202 43 E HA 0.672 5.023 4.350 0.001 0.000 0.272 43 E C -0.233 176.274 176.600 -0.156 0.000 0.951 43 E CA -0.396 55.458 56.400 -0.909 0.000 0.813 43 E CB 1.797 30.613 29.700 -1.473 0.000 1.151 43 E HN 0.581 nan 8.360 nan 0.000 0.398 44 G N 1.093 109.985 108.800 0.153 0.000 2.645 44 G HA2 0.477 4.437 3.960 0.001 0.000 0.292 44 G HA3 0.477 4.437 3.960 0.001 0.000 0.292 44 G C -1.273 173.739 174.900 0.187 0.000 1.415 44 G CA -0.497 44.786 45.100 0.306 0.000 0.785 44 G HN 0.450 nan 8.290 nan 0.000 0.483 45 T N -0.735 113.919 114.554 0.167 0.000 2.893 45 T HA 0.686 5.037 4.350 0.001 0.000 0.291 45 T C -1.479 173.326 174.700 0.174 0.000 1.028 45 T CA -0.350 61.830 62.100 0.133 0.000 0.995 45 T CB 1.774 70.686 68.868 0.074 0.000 1.051 45 T HN 0.816 nan 8.240 nan 0.000 0.470 46 H N 1.724 120.811 119.070 0.028 0.000 3.188 46 H HA 0.322 4.878 4.556 0.001 0.000 0.325 46 H C -0.071 175.267 175.328 0.017 0.000 1.033 46 H CA -0.518 55.537 56.048 0.012 0.000 1.443 46 H CB 0.407 30.181 29.762 0.020 0.000 1.968 46 H HN 0.825 nan 8.280 nan 0.000 0.449 47 N N 3.858 122.258 118.700 -0.501 0.000 2.725 47 N HA -0.239 4.501 4.740 0.001 0.000 0.251 47 N C 0.782 176.195 175.510 -0.162 0.000 1.031 47 N CA 1.120 53.947 53.050 -0.372 0.000 0.720 47 N CB -0.984 37.219 38.487 -0.473 0.000 0.930 47 N HN 1.356 nan 8.380 nan 0.000 0.543 48 G N -0.388 108.350 108.800 -0.103 0.000 2.168 48 G HA2 -0.335 3.626 3.960 0.001 0.000 0.263 48 G HA3 -0.335 3.626 3.960 0.001 0.000 0.263 48 G C 0.037 174.934 174.900 -0.006 0.000 0.977 48 G CA 0.827 45.899 45.100 -0.047 0.000 0.659 48 G HN 0.616 nan 8.290 nan 0.000 0.533 49 R N -0.020 120.491 120.500 0.017 0.000 2.532 49 R HA 0.664 5.005 4.340 0.001 0.000 0.295 49 R C -0.772 175.587 176.300 0.098 0.000 0.968 49 R CA -0.366 55.775 56.100 0.068 0.000 0.916 49 R CB 1.647 32.006 30.300 0.099 0.000 1.124 49 R HN 0.126 nan 8.270 nan 0.000 0.463 50 T N 0.598 115.213 114.554 0.101 0.000 2.886 50 T HA 0.740 5.091 4.350 0.001 0.000 0.292 50 T C -0.457 174.318 174.700 0.124 0.000 1.012 50 T CA -0.711 61.448 62.100 0.098 0.000 0.982 50 T CB 2.095 70.993 68.868 0.051 0.000 1.018 50 T HN 0.843 nan 8.240 nan 0.000 0.451 51 G N 0.925 109.800 108.800 0.125 0.000 2.349 51 G HA2 0.465 4.426 3.960 0.001 0.000 0.294 51 G HA3 0.465 4.426 3.960 0.001 0.000 0.294 51 G C -2.156 172.831 174.900 0.146 0.000 1.380 51 G CA -1.006 44.195 45.100 0.168 0.000 0.811 51 G HN 0.556 nan 8.290 nan 0.000 0.519 52 W N -0.106 121.413 121.300 0.364 0.000 2.237 52 W HA 0.698 5.359 4.660 0.001 0.000 0.335 52 W C 0.243 177.121 176.519 0.599 0.000 1.230 52 W CA 0.107 57.693 57.345 0.401 0.000 1.253 52 W CB 0.931 30.625 29.460 0.389 0.000 1.129 52 W HN 0.554 nan 8.180 nan 0.000 0.590 53 F N -0.758 119.489 119.950 0.494 0.000 2.693 53 F HA 0.638 5.166 4.527 0.001 0.000 0.309 53 F C -3.114 172.044 175.800 -1.071 0.000 1.129 53 F CA -3.806 54.036 58.000 -0.264 0.000 0.948 53 F CB 0.525 39.547 39.000 0.036 0.000 1.315 53 F HN -0.026 nan 8.300 nan 0.000 0.447 54 P HA 0.181 nan 4.420 nan 0.000 0.276 54 P C 0.531 177.412 177.300 -0.699 0.000 1.253 54 P CA -0.079 62.090 63.100 -1.552 0.000 0.766 54 P CB 1.398 32.158 31.700 -1.566 0.000 0.845 55 S N 2.588 117.757 115.700 -0.884 0.000 2.474 55 S HA -0.157 4.313 4.470 0.001 0.000 0.235 55 S C 1.300 175.567 174.600 -0.555 0.000 0.997 55 S CA 0.800 58.367 58.200 -1.054 0.000 0.949 55 S CB -0.926 61.057 63.200 -2.028 0.000 0.766 55 S HN 0.516 nan 8.310 nan 0.000 0.517 56 N N -0.123 118.397 118.700 -0.299 0.000 2.449 56 N HA -0.047 4.694 4.740 0.001 0.000 0.191 56 N C 0.369 176.000 175.510 0.201 0.000 1.161 56 N CA 0.145 53.161 53.050 -0.057 0.000 0.863 56 N CB -0.541 37.931 38.487 -0.025 0.000 0.980 56 N HN 0.452 nan 8.380 nan 0.000 0.458 57 Y N 0.757 121.033 120.300 -0.041 0.000 2.457 57 Y HA 0.231 4.782 4.550 0.001 0.000 0.263 57 Y C 1.078 177.036 175.900 0.097 0.000 1.164 57 Y CA -0.616 57.625 58.100 0.234 0.000 1.274 57 Y CB 0.416 39.015 38.460 0.231 0.000 1.097 57 Y HN 0.038 nan 8.280 nan 0.000 0.523 58 V N -2.231 117.718 119.914 0.058 0.000 3.074 58 V HA 0.750 4.871 4.120 0.001 0.000 0.314 58 V C -0.704 175.352 176.094 -0.064 0.000 1.117 58 V CA -1.256 60.999 62.300 -0.076 0.000 1.014 58 V CB 2.609 34.341 31.823 -0.152 0.000 1.057 58 V HN -0.213 nan 8.190 nan 0.000 0.438 59 R N 1.257 121.716 120.500 -0.067 0.000 2.480 59 R HA 0.528 4.869 4.340 0.001 0.000 0.306 59 R C -0.826 175.471 176.300 -0.004 0.000 0.958 59 R CA -0.593 55.486 56.100 -0.034 0.000 0.861 59 R CB 1.607 31.870 30.300 -0.061 0.000 1.171 59 R HN 0.948 nan 8.270 nan 0.000 0.445 60 E N 2.263 122.493 120.200 0.050 0.000 2.452 60 E HA 0.072 4.423 4.350 0.001 0.000 0.261 60 E C 0.564 177.167 176.600 0.005 0.000 0.987 60 E CA 0.409 56.844 56.400 0.058 0.000 0.926 60 E CB 0.493 30.246 29.700 0.088 0.000 0.934 60 E HN 0.362 nan 8.360 nan 0.000 0.452 61 I N 0.000 120.560 120.570 -0.017 0.000 2.984 61 I HA 0.000 4.171 4.170 0.001 0.000 0.288 61 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 61 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 61 I HN 0.000 nan 8.210 nan 0.000 0.494