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 1rpe_1_L DATA FIRST_RESID 1 DATA SEQUENCE SISSRVKSKR IQLGLNQAEL AQKVGTTQQS IEQLENGKTK RPRFLPELAS DATA SEQUENCE ALGVSVDWLL NGT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.508 174.600 -0.154 0.000 1.055 1 S CA 0.000 58.124 58.200 -0.127 0.000 1.107 1 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 2 I N 3.006 123.482 120.570 -0.156 0.000 2.502 2 I HA -0.065 4.105 4.170 -0.000 0.000 0.258 2 I C 1.696 177.764 176.117 -0.081 0.000 1.172 2 I CA 2.273 63.482 61.300 -0.152 0.000 1.430 2 I CB -0.146 37.789 38.000 -0.108 0.000 1.086 2 I HN 0.657 nan 8.210 nan 0.000 0.440 3 S N -0.585 115.081 115.700 -0.056 0.000 2.439 3 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 3 S C 2.030 176.626 174.600 -0.008 0.000 1.029 3 S CA 0.963 59.153 58.200 -0.017 0.000 0.946 3 S CB -0.194 62.998 63.200 -0.013 0.000 0.797 3 S HN 0.755 nan 8.310 nan 0.000 0.504 4 S N 1.307 116.990 115.700 -0.029 0.000 2.395 4 S HA 0.053 4.523 4.470 -0.000 0.000 0.225 4 S C 1.839 176.447 174.600 0.014 0.000 1.027 4 S CA 0.655 58.849 58.200 -0.010 0.000 0.965 4 S CB -0.106 63.078 63.200 -0.026 0.000 0.812 4 S HN 0.327 nan 8.310 nan 0.000 0.482 5 R N 0.259 120.734 120.500 -0.041 0.000 2.062 5 R HA 0.111 4.451 4.340 -0.000 0.000 0.229 5 R C 2.471 178.882 176.300 0.185 0.000 1.128 5 R CA 1.316 57.404 56.100 -0.020 0.000 0.960 5 R CB -0.701 29.295 30.300 -0.507 0.000 0.855 5 R HN 0.409 nan 8.270 nan 0.000 0.432 6 V N 0.771 120.750 119.914 0.108 0.000 2.667 6 V HA -0.174 3.946 4.120 -0.000 0.000 0.252 6 V C 1.924 178.089 176.094 0.118 0.000 1.065 6 V CA 1.837 64.226 62.300 0.149 0.000 1.083 6 V CB -0.121 31.772 31.823 0.117 0.000 0.692 6 V HN 0.231 nan 8.190 nan 0.000 0.468 7 K N 0.099 120.551 120.400 0.087 0.000 2.044 7 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 7 K C 2.424 179.067 176.600 0.072 0.000 1.049 7 K CA 1.783 58.110 56.287 0.066 0.000 0.945 7 K CB -0.546 31.982 32.500 0.047 0.000 0.724 7 K HN 0.427 nan 8.250 nan 0.000 0.440 8 S N -0.051 115.702 115.700 0.089 0.000 2.419 8 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 8 S C 1.581 176.240 174.600 0.097 0.000 1.016 8 S CA 1.087 59.343 58.200 0.093 0.000 0.974 8 S CB -0.132 63.139 63.200 0.119 0.000 0.786 8 S HN 0.241 nan 8.310 nan 0.000 0.492 9 K N 0.735 121.211 120.400 0.126 0.000 2.211 9 K HA 0.114 4.434 4.320 -0.000 0.000 0.201 9 K C 2.287 178.919 176.600 0.054 0.000 1.052 9 K CA 0.362 56.701 56.287 0.088 0.000 0.973 9 K CB -0.298 32.268 32.500 0.110 0.000 0.766 9 K HN 0.408 nan 8.250 nan 0.000 0.466 10 R N 1.252 121.790 120.500 0.064 0.000 2.062 10 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 10 R C 2.116 178.434 176.300 0.029 0.000 1.136 10 R CA 1.060 57.185 56.100 0.043 0.000 0.948 10 R CB -0.142 30.185 30.300 0.046 0.000 0.845 10 R HN -0.059 nan 8.270 nan 0.000 0.430 11 I N 1.572 122.162 120.570 0.033 0.000 2.151 11 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 11 I C 2.526 178.654 176.117 0.019 0.000 1.080 11 I CA 1.618 62.932 61.300 0.024 0.000 1.339 11 I CB -1.483 36.533 38.000 0.028 0.000 1.039 11 I HN 0.473 nan 8.210 nan 0.000 0.409 12 Q N 0.555 120.368 119.800 0.021 0.000 2.045 12 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 12 Q C 2.226 178.228 176.000 0.003 0.000 0.991 12 Q CA 1.569 57.379 55.803 0.012 0.000 0.851 12 Q CB -0.105 28.640 28.738 0.011 0.000 0.911 12 Q HN 0.547 nan 8.270 nan 0.000 0.418 13 L N -1.118 120.106 121.223 0.002 0.000 2.622 13 L HA 0.127 4.467 4.340 -0.000 0.000 0.233 13 L C 1.153 178.022 176.870 -0.002 0.000 1.156 13 L CA 0.461 55.299 54.840 -0.004 0.000 0.866 13 L CB -0.600 41.456 42.059 -0.005 0.000 0.980 13 L HN 0.424 nan 8.230 nan 0.000 0.448 14 G N 1.234 110.035 108.800 0.003 0.000 2.225 14 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 14 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 14 G C -0.068 174.833 174.900 0.002 0.000 1.060 14 G CA 0.158 45.260 45.100 0.003 0.000 0.833 14 G HN 0.308 nan 8.290 nan 0.000 0.498 15 L N -0.691 120.534 121.223 0.004 0.000 2.335 15 L HA 0.788 5.128 4.340 -0.000 0.000 0.268 15 L C 0.304 177.177 176.870 0.004 0.000 1.016 15 L CA -1.279 53.562 54.840 0.001 0.000 0.805 15 L CB 1.289 43.348 42.059 -0.000 0.000 1.311 15 L HN 0.327 nan 8.230 nan 0.000 0.456 16 N N -1.346 117.354 118.700 -0.000 0.000 2.269 16 N HA 0.223 4.963 4.740 -0.000 0.000 0.304 16 N C -0.000 175.507 175.510 -0.005 0.000 1.072 16 N CA -0.852 52.198 53.050 0.000 0.000 0.802 16 N CB 1.382 39.869 38.487 -0.001 0.000 1.348 16 N HN 0.628 nan 8.380 nan 0.000 0.484 17 Q N 0.663 120.463 119.800 -0.001 0.000 2.340 17 Q HA -0.309 4.030 4.340 -0.000 0.000 0.215 17 Q C 1.316 177.303 176.000 -0.022 0.000 0.998 17 Q CA 2.544 58.343 55.803 -0.006 0.000 0.921 17 Q CB -0.320 28.418 28.738 0.001 0.000 0.926 17 Q HN 0.821 nan 8.270 nan 0.000 0.426 18 A N 0.862 123.670 122.820 -0.019 0.000 1.878 18 A HA -0.154 4.165 4.320 -0.000 0.000 0.213 18 A C 1.823 179.387 177.584 -0.033 0.000 1.192 18 A CA 1.067 53.088 52.037 -0.027 0.000 0.619 18 A CB -0.181 18.808 19.000 -0.018 0.000 0.837 18 A HN 0.354 nan 8.150 nan 0.000 0.446 19 E N -0.246 119.939 120.200 -0.025 0.000 2.047 19 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 19 E C 1.974 178.555 176.600 -0.032 0.000 0.987 19 E CA 1.174 57.559 56.400 -0.025 0.000 0.799 19 E CB -0.397 29.293 29.700 -0.016 0.000 0.752 19 E HN 0.452 nan 8.360 nan 0.000 0.449 20 L N 1.656 122.861 121.223 -0.029 0.000 2.013 20 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 20 L C 2.310 179.140 176.870 -0.067 0.000 1.073 20 L CA 2.185 57.005 54.840 -0.033 0.000 0.753 20 L CB -0.594 41.454 42.059 -0.018 0.000 0.890 20 L HN 0.084 nan 8.230 nan 0.000 0.432 21 A N -1.649 121.121 122.820 -0.083 0.000 2.234 21 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 21 A C 2.144 179.653 177.584 -0.126 0.000 1.167 21 A CA 1.754 53.709 52.037 -0.137 0.000 0.698 21 A CB -0.494 18.439 19.000 -0.112 0.000 0.779 21 A HN 0.746 nan 8.150 nan 0.000 0.475 22 Q N -1.330 118.420 119.800 -0.083 0.000 2.324 22 Q HA 0.065 4.405 4.340 -0.000 0.000 0.207 22 Q C 1.960 177.924 176.000 -0.061 0.000 0.928 22 Q CA 0.391 56.155 55.803 -0.066 0.000 0.890 22 Q CB 0.036 28.747 28.738 -0.044 0.000 1.001 22 Q HN 0.506 nan 8.270 nan 0.000 0.517 23 K N 0.361 120.728 120.400 -0.055 0.000 2.097 23 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 23 K C 1.775 178.345 176.600 -0.050 0.000 1.050 23 K CA 1.012 57.274 56.287 -0.041 0.000 0.938 23 K CB 0.164 32.646 32.500 -0.030 0.000 0.718 23 K HN 0.060 nan 8.250 nan 0.000 0.442 24 V N -0.220 119.640 119.914 -0.090 0.000 3.306 24 V HA -0.022 4.098 4.120 -0.000 0.000 0.264 24 V C 1.359 177.366 176.094 -0.146 0.000 1.149 24 V CA 1.184 63.409 62.300 -0.125 0.000 1.143 24 V CB 0.014 31.696 31.823 -0.235 0.000 0.767 24 V HN 0.642 nan 8.190 nan 0.000 0.476 25 G N 0.032 108.755 108.800 -0.127 0.000 2.179 25 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 25 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 25 G C 0.462 175.279 174.900 -0.138 0.000 0.977 25 G CA 0.712 45.754 45.100 -0.098 0.000 0.641 25 G HN 0.541 nan 8.290 nan 0.000 0.533 26 T N -0.438 113.959 114.554 -0.262 0.000 2.898 26 T HA 0.736 5.086 4.350 -0.000 0.000 0.283 26 T C 1.061 175.637 174.700 -0.206 0.000 1.059 26 T CA 1.131 63.041 62.100 -0.317 0.000 0.958 26 T CB 0.954 69.332 68.868 -0.816 0.000 1.594 26 T HN 0.996 nan 8.240 nan 0.000 0.598 27 T N -0.820 113.630 114.554 -0.172 0.000 2.949 27 T HA 0.369 4.719 4.350 -0.000 0.000 0.287 27 T C 1.020 175.670 174.700 -0.084 0.000 1.034 27 T CA -0.698 61.346 62.100 -0.093 0.000 1.018 27 T CB 1.415 70.259 68.868 -0.040 0.000 1.135 27 T HN 0.533 nan 8.240 nan 0.000 0.532 28 Q N 0.149 119.920 119.800 -0.048 0.000 2.077 28 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 28 Q C 1.953 177.948 176.000 -0.007 0.000 0.989 28 Q CA 2.231 58.017 55.803 -0.028 0.000 0.853 28 Q CB -0.346 28.382 28.738 -0.017 0.000 0.907 28 Q HN 0.804 nan 8.270 nan 0.000 0.418 29 Q N 0.024 119.825 119.800 0.003 0.000 2.050 29 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 29 Q C 2.265 178.295 176.000 0.050 0.000 0.980 29 Q CA 1.869 57.686 55.803 0.024 0.000 0.840 29 Q CB -0.340 28.413 28.738 0.023 0.000 0.898 29 Q HN 0.265 nan 8.270 nan 0.000 0.424 30 S N 0.388 116.121 115.700 0.056 0.000 2.374 30 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 30 S C 1.704 176.415 174.600 0.186 0.000 1.037 30 S CA 1.027 59.315 58.200 0.147 0.000 1.024 30 S CB -0.237 63.080 63.200 0.193 0.000 0.861 30 S HN 0.277 nan 8.310 nan 0.000 0.456 31 I N 1.555 122.162 120.570 0.063 0.000 2.614 31 I HA -0.062 4.108 4.170 -0.000 0.000 0.258 31 I C 2.503 178.666 176.117 0.077 0.000 1.189 31 I CA 1.081 62.421 61.300 0.068 0.000 1.462 31 I CB -1.011 36.985 38.000 -0.007 0.000 1.092 31 I HN 0.388 nan 8.210 nan 0.000 0.442 32 E N 1.086 121.322 120.200 0.060 0.000 2.060 32 E HA -0.168 4.182 4.350 -0.000 0.000 0.189 32 E C 1.971 178.603 176.600 0.054 0.000 0.974 32 E CA 0.730 57.158 56.400 0.047 0.000 0.808 32 E CB 0.122 29.840 29.700 0.031 0.000 0.768 32 E HN 0.515 nan 8.360 nan 0.000 0.453 33 Q N 0.559 120.398 119.800 0.066 0.000 2.135 33 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 33 Q C 2.244 178.275 176.000 0.051 0.000 0.981 33 Q CA 1.315 57.150 55.803 0.054 0.000 0.856 33 Q CB -0.187 28.587 28.738 0.059 0.000 0.902 33 Q HN 0.182 nan 8.270 nan 0.000 0.425 34 L N 1.400 122.672 121.223 0.082 0.000 1.937 34 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 34 L C 1.825 178.724 176.870 0.048 0.000 1.077 34 L CA 1.957 56.842 54.840 0.074 0.000 0.758 34 L CB -0.796 41.350 42.059 0.145 0.000 0.888 34 L HN 0.157 nan 8.230 nan 0.000 0.433 35 E N -0.508 119.725 120.200 0.055 0.000 2.273 35 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 35 E C 0.612 177.226 176.600 0.024 0.000 1.002 35 E CA 1.084 57.507 56.400 0.038 0.000 0.828 35 E CB -0.190 29.534 29.700 0.041 0.000 0.747 35 E HN 0.520 nan 8.360 nan 0.000 0.491 36 N N -0.372 118.342 118.700 0.023 0.000 2.321 36 N HA 0.078 4.817 4.740 -0.000 0.000 0.242 36 N C 0.279 175.794 175.510 0.008 0.000 1.141 36 N CA 0.556 53.614 53.050 0.014 0.000 0.864 36 N CB 1.130 39.627 38.487 0.016 0.000 1.100 36 N HN 0.177 nan 8.380 nan 0.000 0.510 37 G N 1.230 110.034 108.800 0.005 0.000 2.296 37 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.282 37 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.282 37 G C 1.108 176.006 174.900 -0.004 0.000 1.014 37 G CA 0.397 45.494 45.100 -0.004 0.000 0.812 37 G HN 0.288 nan 8.290 nan 0.000 0.508 38 K N -0.084 120.319 120.400 0.004 0.000 2.426 38 K HA 0.096 4.416 4.320 -0.000 0.000 0.193 38 K C 1.203 177.801 176.600 -0.004 0.000 1.028 38 K CA 1.434 57.722 56.287 0.003 0.000 1.047 38 K CB 0.146 32.653 32.500 0.012 0.000 0.821 38 K HN 0.758 nan 8.250 nan 0.000 0.513 39 T N -3.253 111.295 114.554 -0.010 0.000 2.868 39 T HA 0.422 4.772 4.350 -0.000 0.000 0.306 39 T C 0.270 174.944 174.700 -0.044 0.000 1.224 39 T CA -0.922 61.160 62.100 -0.031 0.000 1.012 39 T CB 2.078 70.922 68.868 -0.040 0.000 1.221 39 T HN -0.102 nan 8.240 nan 0.000 0.499 40 K N 0.005 120.368 120.400 -0.062 0.000 2.424 40 K HA 0.319 4.639 4.320 -0.000 0.000 0.200 40 K C 0.512 177.060 176.600 -0.086 0.000 1.279 40 K CA -0.295 55.953 56.287 -0.064 0.000 0.918 40 K CB 0.684 33.152 32.500 -0.053 0.000 1.287 40 K HN 0.299 nan 8.250 nan 0.000 0.502 41 R N 2.152 122.589 120.500 -0.105 0.000 2.585 41 R HA 0.257 4.596 4.340 -0.000 0.000 0.278 41 R C -2.713 173.469 176.300 -0.196 0.000 1.663 41 R CA -1.416 54.607 56.100 -0.128 0.000 1.592 41 R CB 1.024 31.270 30.300 -0.090 0.000 1.200 41 R HN 0.075 nan 8.270 nan 0.000 0.611 42 P HA 0.160 nan 4.420 nan 0.000 0.274 42 P C 0.180 177.149 177.300 -0.552 0.000 1.231 42 P CA -0.487 62.263 63.100 -0.584 0.000 0.790 42 P CB 1.051 32.056 31.700 -1.158 0.000 0.951 43 R N 0.579 120.791 120.500 -0.481 0.000 2.193 43 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 43 R C 1.157 177.388 176.300 -0.115 0.000 1.110 43 R CA 1.240 57.213 56.100 -0.212 0.000 0.988 43 R CB -0.504 29.759 30.300 -0.062 0.000 0.871 43 R HN 0.567 nan 8.270 nan 0.000 0.458 44 F N -2.633 117.324 119.950 0.011 0.000 2.647 44 F HA 0.291 4.817 4.527 -0.000 0.000 0.300 44 F C 1.031 176.842 175.800 0.019 0.000 1.106 44 F CA -0.793 57.216 58.000 0.014 0.000 1.313 44 F CB -0.604 38.403 39.000 0.013 0.000 1.007 44 F HN -0.183 nan 8.300 nan 0.000 0.536 45 L N 1.699 122.906 121.223 -0.026 0.000 2.021 45 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 45 L C -0.314 176.620 176.870 0.107 0.000 1.074 45 L CA 2.156 57.017 54.840 0.035 0.000 0.760 45 L CB -1.246 40.785 42.059 -0.046 0.000 0.889 45 L HN 0.054 nan 8.230 nan 0.000 0.433 46 P HA -0.193 nan 4.420 nan 0.000 0.215 46 P C 0.954 178.311 177.300 0.096 0.000 1.153 46 P CA 1.622 64.770 63.100 0.080 0.000 0.853 46 P CB -0.171 31.564 31.700 0.059 0.000 0.788 47 E N -0.920 119.355 120.200 0.125 0.000 2.358 47 E HA -0.059 4.290 4.350 -0.000 0.000 0.195 47 E C 1.938 178.606 176.600 0.113 0.000 1.010 47 E CA 0.293 56.758 56.400 0.109 0.000 0.856 47 E CB -0.606 29.163 29.700 0.116 0.000 0.795 47 E HN 0.191 nan 8.360 nan 0.000 0.504 48 L N 1.549 122.881 121.223 0.181 0.000 2.034 48 L HA 0.071 4.411 4.340 -0.000 0.000 0.203 48 L C 2.403 179.351 176.870 0.129 0.000 1.074 48 L CA 2.003 56.948 54.840 0.175 0.000 0.748 48 L CB -0.781 41.457 42.059 0.298 0.000 0.905 48 L HN 0.015 nan 8.230 nan 0.000 0.439 49 A N -0.490 122.412 122.820 0.136 0.000 2.032 49 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 49 A C 2.287 179.916 177.584 0.075 0.000 1.165 49 A CA 2.213 54.324 52.037 0.124 0.000 0.645 49 A CB -1.096 17.980 19.000 0.126 0.000 0.807 49 A HN 0.721 nan 8.150 nan 0.000 0.453 50 S N -0.804 114.933 115.700 0.062 0.000 2.501 50 S HA 0.371 4.841 4.470 -0.000 0.000 0.220 50 S C 1.868 176.481 174.600 0.022 0.000 0.997 50 S CA 0.655 58.875 58.200 0.034 0.000 0.919 50 S CB -0.105 63.115 63.200 0.033 0.000 0.778 50 S HN 0.762 nan 8.310 nan 0.000 0.523 51 A N 1.790 124.628 122.820 0.030 0.000 1.975 51 A HA 0.384 4.704 4.320 -0.000 0.000 0.215 51 A C 2.016 179.608 177.584 0.013 0.000 1.170 51 A CA 0.490 52.536 52.037 0.016 0.000 0.656 51 A CB -0.517 18.492 19.000 0.015 0.000 0.821 51 A HN 0.478 nan 8.150 nan 0.000 0.449 52 L N -1.361 119.879 121.223 0.028 0.000 2.418 52 L HA 0.158 4.497 4.340 -0.000 0.000 0.218 52 L C 1.787 178.637 176.870 -0.032 0.000 1.125 52 L CA 0.657 55.508 54.840 0.017 0.000 0.835 52 L CB -0.249 41.853 42.059 0.072 0.000 0.953 52 L HN 0.566 nan 8.230 nan 0.000 0.454 53 G N 0.603 109.385 108.800 -0.030 0.000 2.159 53 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.256 53 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.256 53 G C 0.308 175.142 174.900 -0.109 0.000 0.977 53 G CA 0.327 45.389 45.100 -0.063 0.000 0.652 53 G HN 0.262 nan 8.290 nan 0.000 0.531 54 V N -2.038 117.816 119.914 -0.099 0.000 3.284 54 V HA 0.974 5.094 4.120 -0.000 0.000 0.309 54 V C 0.605 176.708 176.094 0.016 0.000 1.190 54 V CA -0.059 62.155 62.300 -0.144 0.000 1.038 54 V CB 1.518 33.153 31.823 -0.314 0.000 1.198 54 V HN 1.450 nan 8.190 nan 0.000 0.465 55 S N -0.864 114.887 115.700 0.086 0.000 2.509 55 S HA 0.434 4.904 4.470 -0.000 0.000 0.297 55 S C 0.702 175.419 174.600 0.196 0.000 1.118 55 S CA -0.084 58.189 58.200 0.123 0.000 1.074 55 S CB 1.353 64.614 63.200 0.102 0.000 1.038 55 S HN 1.112 nan 8.310 nan 0.000 0.498 56 V N 1.882 121.874 119.914 0.130 0.000 2.636 56 V HA -0.177 3.943 4.120 -0.000 0.000 0.258 56 V C 1.588 177.740 176.094 0.097 0.000 1.092 56 V CA 2.126 64.490 62.300 0.107 0.000 1.110 56 V CB -1.143 30.720 31.823 0.066 0.000 0.685 56 V HN 0.821 nan 8.190 nan 0.000 0.481 57 D N -1.253 119.216 120.400 0.115 0.000 2.202 57 D HA -0.120 4.520 4.640 -0.000 0.000 0.214 57 D C 1.660 178.024 176.300 0.107 0.000 0.967 57 D CA 0.970 55.023 54.000 0.088 0.000 0.871 57 D CB -0.461 40.390 40.800 0.084 0.000 1.020 57 D HN 0.602 nan 8.370 nan 0.000 0.474 58 W N 2.267 123.570 121.300 0.004 0.000 2.318 58 W HA -0.191 4.469 4.660 -0.000 0.000 0.313 58 W C 1.963 178.486 176.519 0.006 0.000 1.221 58 W CA 1.430 58.778 57.345 0.005 0.000 1.266 58 W CB -0.519 28.945 29.460 0.007 0.000 1.150 58 W HN -0.104 nan 8.180 nan 0.000 0.496 59 L N -0.049 121.216 121.223 0.071 0.000 1.990 59 L HA -0.308 4.032 4.340 -0.000 0.000 0.213 59 L C 2.629 179.368 176.870 -0.217 0.000 1.072 59 L CA 1.753 56.526 54.840 -0.113 0.000 0.755 59 L CB -0.944 41.192 42.059 0.130 0.000 0.889 59 L HN 0.152 nan 8.230 nan 0.000 0.432 60 L N -0.449 120.708 121.223 -0.111 0.000 1.993 60 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 60 L C 0.732 177.519 176.870 -0.139 0.000 1.074 60 L CA 1.754 56.533 54.840 -0.101 0.000 0.746 60 L CB -0.372 41.658 42.059 -0.048 0.000 0.896 60 L HN 0.473 nan 8.230 nan 0.000 0.435 61 N N -0.596 118.024 118.700 -0.132 0.000 2.535 61 N HA 0.253 4.993 4.740 -0.000 0.000 0.294 61 N C 0.477 175.882 175.510 -0.174 0.000 1.408 61 N CA 0.159 53.134 53.050 -0.126 0.000 0.927 61 N CB 0.723 39.172 38.487 -0.063 0.000 1.276 61 N HN 0.220 nan 8.380 nan 0.000 0.505 62 G N 0.395 108.984 108.800 -0.353 0.000 2.385 62 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.284 62 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.284 62 G C -0.076 174.694 174.900 -0.216 0.000 0.899 62 G CA 1.135 45.913 45.100 -0.537 0.000 1.204 62 G HN 0.456 nan 8.290 nan 0.000 0.486 63 T N 0.000 114.532 114.554 -0.037 0.000 3.816 63 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 63 T CA 0.000 62.237 62.100 0.229 0.000 1.349 63 T CB 0.000 68.923 68.868 0.091 0.000 0.612 63 T HN 0.000 nan 8.240 nan 0.000 0.658