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 1b7d_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEGYLMDHEG cKLScFIRPS GYcGREcGIK KGSSGYcAWP AcYcYGLPNW DATA SEQUENCE VKVWDRATNK c 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.541 176.600 -0.098 0.000 0.988 1 K CA 0.000 56.246 56.287 -0.069 0.000 0.838 1 K CB 0.000 32.436 32.500 -0.106 0.000 1.064 2 E N 1.744 121.873 120.200 -0.119 0.000 2.392 2 E HA 0.863 5.264 4.350 0.085 0.000 0.269 2 E C -0.398 175.942 176.600 -0.434 0.000 0.924 2 E CA -1.114 55.094 56.400 -0.320 0.000 0.784 2 E CB 2.433 32.004 29.700 -0.217 0.000 1.292 2 E HN 0.777 nan 8.360 nan 0.000 0.447 3 G N 0.045 108.278 108.800 -0.945 0.000 2.321 3 G HA2 0.183 4.194 3.960 0.085 0.000 0.298 3 G HA3 0.183 4.194 3.960 0.085 0.000 0.298 3 G C -1.918 172.428 174.900 -0.923 0.000 1.385 3 G CA -1.084 43.577 45.100 -0.731 0.000 0.856 3 G HN 0.363 nan 8.290 nan 0.000 0.584 4 Y N -0.541 119.615 120.300 -0.239 0.000 2.346 4 Y HA 0.517 5.112 4.550 0.075 0.000 0.330 4 Y C 0.937 176.782 175.900 -0.092 0.000 1.178 4 Y CA -0.245 57.769 58.100 -0.143 0.000 1.331 4 Y CB 1.199 39.622 38.460 -0.061 0.000 1.253 4 Y HN 0.464 nan 8.280 nan 0.000 0.529 5 L N 3.657 124.894 121.223 0.024 0.000 2.397 5 L HA 0.288 4.679 4.340 0.085 0.000 0.271 5 L C -0.347 176.564 176.870 0.067 0.000 1.148 5 L CA -0.011 54.837 54.840 0.014 0.000 0.825 5 L CB 0.462 42.498 42.059 -0.038 0.000 1.117 5 L HN 0.635 nan 8.230 nan 0.000 0.456 6 M N 2.501 122.151 119.600 0.084 0.000 2.478 6 M HA 0.306 4.837 4.480 0.085 0.000 0.327 6 M C -0.292 176.032 176.300 0.040 0.000 1.187 6 M CA -0.910 54.449 55.300 0.097 0.000 1.022 6 M CB 1.569 34.252 32.600 0.139 0.000 1.629 6 M HN 0.676 nan 8.290 nan 0.000 0.461 7 D N -0.207 120.190 120.400 -0.005 0.000 2.469 7 D HA 0.035 4.726 4.640 0.085 0.000 0.278 7 D C 1.126 177.393 176.300 -0.055 0.000 1.231 7 D CA -0.029 53.956 54.000 -0.025 0.000 1.075 7 D CB -0.093 40.648 40.800 -0.099 0.000 1.121 7 D HN 0.716 nan 8.370 nan 0.000 0.571 8 H N -1.438 117.653 119.070 0.034 0.000 2.521 8 H HA 0.045 4.622 4.556 0.035 0.000 0.286 8 H C 0.413 175.759 175.328 0.030 0.000 1.034 8 H CA 0.948 57.014 56.048 0.030 0.000 1.278 8 H CB -0.104 29.672 29.762 0.024 0.000 1.386 8 H HN 0.533 nan 8.280 nan 0.000 0.567 9 E N 0.069 120.033 120.200 -0.393 0.000 2.481 9 E HA 0.173 4.574 4.350 0.085 0.000 0.198 9 E C 0.774 177.326 176.600 -0.081 0.000 1.027 9 E CA 0.229 56.520 56.400 -0.182 0.000 0.900 9 E CB 0.731 30.288 29.700 -0.237 0.000 0.993 9 E HN 0.711 nan 8.360 nan 0.000 0.482 10 G N 1.244 110.012 108.800 -0.053 0.000 2.144 10 G HA2 -0.246 3.765 3.960 0.085 0.000 0.218 10 G HA3 -0.246 3.765 3.960 0.085 0.000 0.218 10 G C 0.327 175.304 174.900 0.129 0.000 0.988 10 G CA -0.076 45.045 45.100 0.035 0.000 0.659 10 G HN 0.279 nan 8.290 nan 0.000 0.522 11 c N 0.741 119.368 118.600 0.046 0.000 2.443 11 c HA 0.604 5.225 4.570 0.085 0.000 0.369 11 c C 1.186 175.268 174.090 -0.012 0.000 1.241 11 c CA -0.667 55.687 56.329 0.042 0.000 2.413 11 c CB 1.020 43.485 42.510 -0.075 0.000 2.451 11 c HN 0.495 nan 8.230 nan 0.000 0.595 12 K N 0.901 121.154 120.400 -0.245 0.000 2.382 12 K HA 0.229 4.600 4.320 0.085 0.000 0.275 12 K C -0.433 176.056 176.600 -0.185 0.000 1.009 12 K CA -0.294 55.764 56.287 -0.382 0.000 0.970 12 K CB 0.321 32.378 32.500 -0.738 0.000 0.934 12 K HN 0.400 nan 8.250 nan 0.000 0.479 13 L N 2.810 123.978 121.223 -0.092 0.000 2.385 13 L HA 0.041 4.433 4.340 0.085 0.000 0.281 13 L C 0.087 176.952 176.870 -0.008 0.000 1.106 13 L CA 0.649 55.481 54.840 -0.012 0.000 0.856 13 L CB 0.746 42.828 42.059 0.039 0.000 1.186 13 L HN 0.534 nan 8.230 nan 0.000 0.453 14 S N 3.872 119.559 115.700 -0.021 0.000 2.564 14 S HA 0.188 4.709 4.470 0.085 0.000 0.278 14 S C 0.801 175.409 174.600 0.013 0.000 1.333 14 S CA -0.227 57.938 58.200 -0.059 0.000 1.048 14 S CB 0.251 63.397 63.200 -0.089 0.000 0.900 14 S HN 0.880 nan 8.310 nan 0.000 0.505 15 c N 3.848 122.429 118.600 -0.033 0.000 3.098 15 c HA 0.477 5.098 4.570 0.085 0.000 0.265 15 c C 0.112 174.183 174.090 -0.032 0.000 1.572 15 c CA -1.081 55.242 56.329 -0.011 0.000 1.788 15 c CB -2.299 40.279 42.510 0.113 0.000 2.982 15 c HN 0.771 nan 8.230 nan 0.000 0.532 16 F N 3.452 123.256 119.950 -0.243 0.000 2.578 16 F HA 0.378 4.954 4.527 0.081 0.000 0.381 16 F C 1.074 176.856 175.800 -0.030 0.000 1.069 16 F CA -0.214 57.689 58.000 -0.163 0.000 1.231 16 F CB 0.272 39.125 39.000 -0.246 0.000 1.086 16 F HN 0.324 nan 8.300 nan 0.000 0.564 17 I N 5.363 125.726 120.570 -0.344 0.000 6.945 17 I HA -0.340 3.881 4.170 0.085 0.000 0.126 17 I C -0.070 175.954 176.117 -0.155 0.000 1.748 17 I CA 0.630 61.774 61.300 -0.259 0.000 2.254 17 I CB -1.812 36.004 38.000 -0.307 0.000 3.408 17 I HN 0.554 nan 8.210 nan 0.000 0.230 18 R N 2.187 122.604 120.500 -0.138 0.000 2.832 18 R HA 0.699 5.090 4.340 0.085 0.000 0.271 18 R C -1.895 174.360 176.300 -0.074 0.000 0.996 18 R CA -1.501 54.471 56.100 -0.212 0.000 0.977 18 R CB 1.247 31.270 30.300 -0.462 0.000 1.168 18 R HN 0.040 nan 8.270 nan 0.000 0.482 19 P HA 0.056 nan 4.420 nan 0.000 0.272 19 P C -0.167 177.188 177.300 0.091 0.000 1.240 19 P CA -0.326 62.792 63.100 0.031 0.000 0.791 19 P CB 0.488 32.217 31.700 0.048 0.000 0.978 20 S N -0.506 115.243 115.700 0.082 0.000 2.562 20 S HA 0.393 4.914 4.470 0.085 0.000 0.281 20 S C 1.378 176.052 174.600 0.123 0.000 1.333 20 S CA 0.908 59.171 58.200 0.105 0.000 1.052 20 S CB -0.823 62.424 63.200 0.078 0.000 0.884 20 S HN 0.904 nan 8.310 nan 0.000 0.506 21 G N 3.379 112.263 108.800 0.141 0.000 2.241 21 G HA2 -0.337 3.674 3.960 0.085 0.000 0.244 21 G HA3 -0.337 3.674 3.960 0.085 0.000 0.244 21 G C 0.655 175.638 174.900 0.138 0.000 0.998 21 G CA 0.632 45.804 45.100 0.121 0.000 0.621 21 G HN 0.903 nan 8.290 nan 0.000 0.519 22 Y N 1.229 121.558 120.300 0.049 0.000 2.128 22 Y HA -0.139 4.455 4.550 0.072 0.000 0.284 22 Y C 2.953 178.877 175.900 0.040 0.000 1.154 22 Y CA 2.710 60.834 58.100 0.040 0.000 1.149 22 Y CB -0.666 37.816 38.460 0.037 0.000 0.976 22 Y HN 0.418 nan 8.280 nan 0.000 0.505 23 c N 0.203 118.850 118.600 0.077 0.000 2.440 23 c HA -0.031 4.590 4.570 0.085 0.000 0.278 23 c C 2.999 177.060 174.090 -0.047 0.000 1.295 23 c CA 1.040 57.345 56.329 -0.041 0.000 1.738 23 c CB -1.746 40.802 42.510 0.065 0.000 1.987 23 c HN 0.812 nan 8.230 nan 0.000 0.492 24 G N 0.313 109.129 108.800 0.026 0.000 2.440 24 G HA2 -0.269 3.742 3.960 0.085 0.000 0.218 24 G HA3 -0.269 3.742 3.960 0.085 0.000 0.218 24 G C 1.729 176.614 174.900 -0.025 0.000 1.154 24 G CA 0.916 46.034 45.100 0.031 0.000 0.767 24 G HN 0.599 nan 8.290 nan 0.000 0.552 25 R N 0.268 120.734 120.500 -0.057 0.000 2.073 25 R HA -0.077 4.314 4.340 0.085 0.000 0.234 25 R C 2.416 178.637 176.300 -0.132 0.000 1.134 25 R CA 1.593 57.644 56.100 -0.081 0.000 0.952 25 R CB -0.184 30.068 30.300 -0.079 0.000 0.850 25 R HN 0.258 nan 8.270 nan 0.000 0.433 26 E N 0.157 120.212 120.200 -0.243 0.000 2.150 26 E HA -0.162 4.239 4.350 0.085 0.000 0.193 26 E C 2.160 178.680 176.600 -0.133 0.000 0.985 26 E CA 1.178 57.438 56.400 -0.234 0.000 0.814 26 E CB -0.301 29.182 29.700 -0.362 0.000 0.752 26 E HN 0.472 nan 8.360 nan 0.000 0.466 27 c N 0.521 119.055 118.600 -0.110 0.000 2.446 27 c HA -0.022 4.599 4.570 0.085 0.000 0.277 27 c C 2.751 176.808 174.090 -0.056 0.000 1.275 27 c CA 0.797 57.079 56.329 -0.078 0.000 1.727 27 c CB -1.317 41.159 42.510 -0.057 0.000 2.010 27 c HN 0.543 nan 8.230 nan 0.000 0.486 28 G N 0.901 109.674 108.800 -0.044 0.000 2.422 28 G HA2 -0.125 3.886 3.960 0.085 0.000 0.218 28 G HA3 -0.125 3.886 3.960 0.085 0.000 0.218 28 G C 1.365 176.249 174.900 -0.026 0.000 1.146 28 G CA 0.617 45.701 45.100 -0.027 0.000 0.769 28 G HN 0.395 nan 8.290 nan 0.000 0.547 29 I N 0.682 121.230 120.570 -0.035 0.000 2.454 29 I HA -0.034 4.187 4.170 0.085 0.000 0.254 29 I C 1.959 178.067 176.117 -0.014 0.000 1.156 29 I CA 1.026 62.313 61.300 -0.022 0.000 1.433 29 I CB -0.489 37.492 38.000 -0.031 0.000 1.082 29 I HN 0.092 nan 8.210 nan 0.000 0.432 30 K N 1.112 121.495 120.400 -0.028 0.000 2.417 30 K HA 0.059 4.430 4.320 0.085 0.000 0.196 30 K C 0.403 176.980 176.600 -0.039 0.000 1.023 30 K CA -0.024 56.248 56.287 -0.026 0.000 1.122 30 K CB 0.223 32.697 32.500 -0.043 0.000 0.850 30 K HN 0.313 nan 8.250 nan 0.000 0.521 31 K N -1.127 119.253 120.400 -0.033 0.000 3.434 31 K HA -0.104 4.267 4.320 0.085 0.000 0.303 31 K C 0.478 177.038 176.600 -0.066 0.000 1.351 31 K CA 0.617 56.881 56.287 -0.039 0.000 0.900 31 K CB -1.721 30.758 32.500 -0.035 0.000 1.385 31 K HN 0.363 nan 8.250 nan 0.000 0.477 32 G N 0.695 109.458 108.800 -0.062 0.000 2.448 32 G HA2 0.331 4.342 3.960 0.085 0.000 0.285 32 G HA3 0.331 4.342 3.960 0.085 0.000 0.285 32 G C 0.823 175.715 174.900 -0.014 0.000 1.176 32 G CA 0.037 45.106 45.100 -0.052 0.000 0.852 32 G HN 0.170 nan 8.290 nan 0.000 0.530 33 S N -0.819 114.887 115.700 0.009 0.000 2.524 33 S HA 0.338 4.859 4.470 0.085 0.000 0.216 33 S C 0.895 175.525 174.600 0.051 0.000 0.987 33 S CA 0.399 58.612 58.200 0.022 0.000 0.909 33 S CB 0.240 63.449 63.200 0.015 0.000 0.781 33 S HN 0.652 nan 8.310 nan 0.000 0.521 34 S N -1.133 114.627 115.700 0.100 0.000 2.552 34 S HA 0.685 5.206 4.470 0.085 0.000 0.272 34 S C -0.912 173.827 174.600 0.231 0.000 1.150 34 S CA -0.157 58.134 58.200 0.152 0.000 0.849 34 S CB 1.324 64.617 63.200 0.154 0.000 1.113 34 S HN 0.779 nan 8.310 nan 0.000 0.458 35 G N 1.522 110.462 108.800 0.234 0.000 2.698 35 G HA2 0.706 4.717 3.960 0.085 0.000 0.293 35 G HA3 0.706 4.717 3.960 0.085 0.000 0.293 35 G C -2.006 173.105 174.900 0.351 0.000 1.437 35 G CA -0.407 44.839 45.100 0.244 0.000 0.852 35 G HN 1.264 nan 8.290 nan 0.000 0.499 36 Y N -1.774 118.615 120.300 0.149 0.000 2.638 36 Y HA 0.667 5.272 4.550 0.092 0.000 0.335 36 Y C -0.660 175.335 175.900 0.158 0.000 1.155 36 Y CA -2.210 55.981 58.100 0.151 0.000 1.046 36 Y CB 1.049 39.608 38.460 0.164 0.000 1.303 36 Y HN 0.786 nan 8.280 nan 0.000 0.460 37 c N 3.564 122.215 118.600 0.085 0.000 2.383 37 c HA 0.775 5.396 4.570 0.085 0.000 0.350 37 c C 0.874 174.887 174.090 -0.129 0.000 1.173 37 c CA 0.133 56.464 56.329 0.003 0.000 1.645 37 c CB -1.898 40.721 42.510 0.183 0.000 2.221 37 c HN 0.889 nan 8.230 nan 0.000 0.528 38 A N 6.638 129.203 122.820 -0.424 0.000 3.091 38 A HA 0.240 4.611 4.320 0.085 0.000 0.264 38 A C 0.127 177.764 177.584 0.088 0.000 1.673 38 A CA -0.550 51.313 52.037 -0.290 0.000 1.362 38 A CB -0.551 18.195 19.000 -0.423 0.000 1.137 38 A HN 1.021 nan 8.150 nan 0.000 0.617 39 W N 3.216 124.512 121.300 -0.006 0.000 2.551 39 W HA 0.048 4.766 4.660 0.098 0.000 0.336 39 W C -1.441 175.097 176.519 0.031 0.000 1.158 39 W CA 0.082 57.448 57.345 0.036 0.000 1.258 39 W CB 0.778 30.272 29.460 0.057 0.000 1.157 39 W HN 0.492 nan 8.180 nan 0.000 0.562 40 P HA 0.341 nan 4.420 nan 0.000 0.266 40 P C -0.956 176.114 177.300 -0.383 0.000 1.561 40 P CA 0.057 62.643 63.100 -0.857 0.000 1.089 40 P CB 0.350 31.380 31.700 -1.117 0.000 1.534 41 A N -0.574 122.139 122.820 -0.177 0.000 2.469 41 A HA 0.577 4.948 4.320 0.085 0.000 0.299 41 A C -0.485 177.120 177.584 0.035 0.000 1.098 41 A CA -0.476 51.508 52.037 -0.088 0.000 0.737 41 A CB 0.881 19.775 19.000 -0.177 0.000 1.312 41 A HN 0.165 nan 8.150 nan 0.000 0.414 42 c N 0.523 119.153 118.600 0.049 0.000 2.601 42 c HA 0.510 5.131 4.570 0.085 0.000 0.409 42 c C -0.251 173.822 174.090 -0.028 0.000 1.293 42 c CA 0.330 56.663 56.329 0.008 0.000 2.101 42 c CB -0.858 41.659 42.510 0.012 0.000 2.639 42 c HN 0.691 nan 8.230 nan 0.000 0.592 43 Y N 1.357 121.444 120.300 -0.355 0.000 2.425 43 Y HA 0.572 5.175 4.550 0.089 0.000 0.344 43 Y C -0.225 175.472 175.900 -0.338 0.000 0.969 43 Y CA -0.517 57.267 58.100 -0.527 0.000 1.052 43 Y CB 0.989 38.973 38.460 -0.794 0.000 1.215 43 Y HN 0.781 nan 8.280 nan 0.000 0.451 44 c N 5.048 123.217 118.600 -0.717 0.000 2.493 44 c HA 0.631 5.252 4.570 0.085 0.000 0.326 44 c C -1.144 172.600 174.090 -0.576 0.000 1.200 44 c CA -1.032 55.049 56.329 -0.413 0.000 1.739 44 c CB 0.404 42.739 42.510 -0.292 0.000 2.300 44 c HN 0.794 nan 8.230 nan 0.000 0.500 45 Y N -0.380 119.879 120.300 -0.067 0.000 2.562 45 Y HA 0.631 5.235 4.550 0.091 0.000 0.343 45 Y C 1.054 176.914 175.900 -0.067 0.000 1.025 45 Y CA 0.735 58.809 58.100 -0.044 0.000 1.082 45 Y CB 1.612 40.088 38.460 0.027 0.000 1.264 45 Y HN 1.016 nan 8.280 nan 0.000 0.478 46 G N 1.216 110.079 108.800 0.104 0.000 2.137 46 G HA2 -0.256 3.755 3.960 0.085 0.000 0.237 46 G HA3 -0.256 3.755 3.960 0.085 0.000 0.237 46 G C -0.563 174.292 174.900 -0.075 0.000 1.002 46 G CA -0.324 44.784 45.100 0.013 0.000 0.702 46 G HN 0.477 nan 8.290 nan 0.000 0.515 47 L N 1.110 122.259 121.223 -0.123 0.000 2.349 47 L HA 0.406 4.797 4.340 0.085 0.000 0.275 47 L C -1.404 175.286 176.870 -0.299 0.000 1.115 47 L CA -2.161 52.557 54.840 -0.203 0.000 0.820 47 L CB 0.729 42.666 42.059 -0.204 0.000 1.135 47 L HN -0.080 nan 8.230 nan 0.000 0.445 48 P HA 0.007 nan 4.420 nan 0.000 0.269 48 P C -0.042 176.863 177.300 -0.659 0.000 1.211 48 P CA -0.140 62.473 63.100 -0.812 0.000 0.781 48 P CB 0.456 31.101 31.700 -1.760 0.000 0.877 49 N N 0.440 118.869 118.700 -0.451 0.000 2.364 49 N HA -0.144 4.647 4.740 0.085 0.000 0.183 49 N C 1.209 176.691 175.510 -0.047 0.000 1.022 49 N CA 1.024 53.981 53.050 -0.154 0.000 0.883 49 N CB -0.429 38.062 38.487 0.008 0.000 0.965 49 N HN 0.664 nan 8.380 nan 0.000 0.438 50 W N 0.029 121.327 121.300 -0.004 0.000 3.256 50 W HA 0.387 5.094 4.660 0.079 0.000 0.269 50 W C -0.175 176.340 176.519 -0.007 0.000 1.310 50 W CA -0.471 56.871 57.345 -0.005 0.000 1.673 50 W CB -0.638 28.820 29.460 -0.003 0.000 1.115 50 W HN -0.358 nan 8.180 nan 0.000 0.686 51 V N 3.029 122.863 119.914 -0.134 0.000 2.498 51 V HA 0.110 4.281 4.120 0.085 0.000 0.279 51 V C 0.523 176.601 176.094 -0.026 0.000 1.048 51 V CA -0.970 61.292 62.300 -0.063 0.000 0.967 51 V CB 0.982 32.703 31.823 -0.170 0.000 0.988 51 V HN 0.022 nan 8.190 nan 0.000 0.473 52 K N 3.781 124.188 120.400 0.013 0.000 2.205 52 K HA 0.578 4.949 4.320 0.085 0.000 0.279 52 K C -0.465 176.136 176.600 0.003 0.000 1.027 52 K CA -0.431 55.861 56.287 0.009 0.000 0.932 52 K CB 1.341 33.854 32.500 0.020 0.000 1.032 52 K HN 0.639 nan 8.250 nan 0.000 0.466 53 V N 0.850 120.766 119.914 0.004 0.000 3.166 53 V HA 0.521 4.692 4.120 0.085 0.000 0.317 53 V C -0.595 175.563 176.094 0.106 0.000 1.136 53 V CA -1.366 60.960 62.300 0.043 0.000 1.035 53 V CB 0.867 32.695 31.823 0.008 0.000 1.110 53 V HN 0.961 nan 8.190 nan 0.000 0.450 54 W N 1.506 122.810 121.300 0.006 0.000 2.181 54 W HA 0.506 5.198 4.660 0.053 0.000 0.335 54 W C -0.379 176.155 176.519 0.026 0.000 1.310 54 W CA 0.741 58.096 57.345 0.017 0.000 1.226 54 W CB 0.641 30.121 29.460 0.034 0.000 1.155 54 W HN 0.894 nan 8.180 nan 0.000 0.565 55 D N 3.951 123.792 120.400 -0.930 0.000 2.787 55 D HA 0.249 4.940 4.640 0.085 0.000 0.246 55 D C 0.913 176.394 176.300 -1.364 0.000 1.150 55 D CA -0.585 52.906 54.000 -0.848 0.000 0.864 55 D CB 1.548 42.099 40.800 -0.415 0.000 1.481 55 D HN 0.560 nan 8.370 nan 0.000 0.509 56 R N 2.148 122.005 120.500 -1.071 0.000 2.103 56 R HA -0.169 4.222 4.340 0.085 0.000 0.242 56 R C 1.863 177.935 176.300 -0.380 0.000 1.142 56 R CA 1.875 57.582 56.100 -0.654 0.000 0.960 56 R CB -0.285 29.879 30.300 -0.226 0.000 0.858 56 R HN 0.481 nan 8.270 nan 0.000 0.439 57 A N 0.365 123.001 122.820 -0.305 0.000 1.877 57 A HA -0.119 4.252 4.320 0.085 0.000 0.216 57 A C 1.762 179.237 177.584 -0.183 0.000 1.186 57 A CA 1.863 53.785 52.037 -0.191 0.000 0.620 57 A CB -0.370 18.541 19.000 -0.149 0.000 0.822 57 A HN 0.323 nan 8.150 nan 0.000 0.443 58 T N 0.126 114.536 114.554 -0.239 0.000 3.214 58 T HA 0.131 4.532 4.350 0.085 0.000 0.264 58 T C 0.423 175.012 174.700 -0.185 0.000 1.012 58 T CA -0.454 61.541 62.100 -0.174 0.000 0.901 58 T CB -0.620 68.165 68.868 -0.138 0.000 1.070 58 T HN 0.581 nan 8.240 nan 0.000 0.561 59 N N 2.042 120.590 118.700 -0.254 0.000 2.458 59 N HA 0.027 4.818 4.740 0.085 0.000 0.258 59 N C 0.285 175.812 175.510 0.028 0.000 1.219 59 N CA 0.357 53.363 53.050 -0.073 0.000 0.902 59 N CB 0.792 39.326 38.487 0.078 0.000 1.076 59 N HN 0.296 nan 8.380 nan 0.000 0.455 60 K N 2.110 122.555 120.400 0.075 0.000 3.862 60 K HA 0.278 4.649 4.320 0.085 0.000 0.243 60 K C 0.856 177.484 176.600 0.047 0.000 1.020 60 K CA -0.233 56.076 56.287 0.037 0.000 1.799 60 K CB -0.650 31.858 32.500 0.013 0.000 2.987 60 K HN 0.845 nan 8.250 nan 0.000 0.818 61 c N 0.000 118.609 118.600 0.016 0.000 2.653 61 c HA 0.000 4.621 4.570 0.085 0.000 0.325 61 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 61 c CB 0.000 42.494 42.510 -0.026 0.000 2.134 61 c HN 0.000 nan 8.230 nan 0.000 0.568