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 1zw0_1_E DATA FIRST_RESID 1 DATA SEQUENCE MTQLEEQLHN VETVRSITMQ LEMALTKLKK DMMRGGDAKQ YQVWQRESKA DATA SEQUENCE LESAIAIIHY VAGDL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 T N 1.071 115.625 114.554 -0.001 0.000 2.684 2 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 2 T C 1.528 176.230 174.700 0.002 0.000 1.036 2 T CA 2.243 64.342 62.100 -0.002 0.000 1.148 2 T CB -0.225 68.640 68.868 -0.006 0.000 0.863 2 T HN 0.447 nan 8.240 nan 0.000 0.436 3 Q N 0.061 119.863 119.800 0.004 0.000 2.123 3 Q HA 0.030 4.370 4.340 -0.000 0.000 0.199 3 Q C 2.276 178.283 176.000 0.013 0.000 0.966 3 Q CA 0.885 56.693 55.803 0.008 0.000 0.845 3 Q CB -0.218 28.523 28.738 0.006 0.000 0.907 3 Q HN 0.479 nan 8.270 nan 0.000 0.439 4 L N 0.453 121.683 121.223 0.011 0.000 2.093 4 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 4 L C 2.195 179.078 176.870 0.022 0.000 1.085 4 L CA 1.266 56.114 54.840 0.013 0.000 0.755 4 L CB -0.175 41.889 42.059 0.009 0.000 0.904 4 L HN 0.293 nan 8.230 nan 0.000 0.435 5 E N -0.229 119.983 120.200 0.021 0.000 2.110 5 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 5 E C 1.992 178.629 176.600 0.061 0.000 0.988 5 E CA 1.449 57.868 56.400 0.032 0.000 0.804 5 E CB 0.080 29.789 29.700 0.014 0.000 0.745 5 E HN 0.555 nan 8.360 nan 0.000 0.458 6 E N 0.544 120.774 120.200 0.050 0.000 2.107 6 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 6 E C 1.998 178.652 176.600 0.091 0.000 0.982 6 E CA 0.902 57.349 56.400 0.079 0.000 0.809 6 E CB 0.018 29.745 29.700 0.045 0.000 0.756 6 E HN 0.038 nan 8.360 nan 0.000 0.459 7 Q N 0.276 120.107 119.800 0.052 0.000 2.084 7 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 7 Q C 2.230 178.250 176.000 0.034 0.000 0.978 7 Q CA 0.917 56.741 55.803 0.035 0.000 0.844 7 Q CB -0.466 28.284 28.738 0.019 0.000 0.898 7 Q HN 0.327 nan 8.270 nan 0.000 0.426 8 L N 0.227 121.476 121.223 0.043 0.000 2.093 8 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 8 L C 2.341 179.239 176.870 0.047 0.000 1.085 8 L CA 1.913 56.774 54.840 0.036 0.000 0.755 8 L CB -1.027 41.056 42.059 0.040 0.000 0.904 8 L HN 0.331 nan 8.230 nan 0.000 0.435 9 H N -0.717 118.353 119.070 -0.001 0.000 2.387 9 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 9 H C 2.009 177.339 175.328 0.002 0.000 1.090 9 H CA 1.927 57.975 56.048 0.001 0.000 1.332 9 H CB 0.108 29.870 29.762 0.000 0.000 1.386 9 H HN 0.299 nan 8.280 nan 0.000 0.516 10 N N -0.156 118.501 118.700 -0.072 0.000 2.120 10 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 10 N C 2.087 177.527 175.510 -0.118 0.000 1.024 10 N CA 1.319 54.301 53.050 -0.113 0.000 0.852 10 N CB -0.443 38.033 38.487 -0.018 0.000 1.003 10 N HN 0.242 nan 8.380 nan 0.000 0.424 11 V N 1.154 121.025 119.914 -0.072 0.000 2.358 11 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 11 V C 2.371 178.426 176.094 -0.065 0.000 1.047 11 V CA 1.528 63.798 62.300 -0.050 0.000 1.035 11 V CB -0.490 31.318 31.823 -0.026 0.000 0.658 11 V HN 0.248 nan 8.190 nan 0.000 0.452 12 E N 0.725 120.871 120.200 -0.090 0.000 2.110 12 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 12 E C 2.134 178.666 176.600 -0.114 0.000 0.988 12 E CA 2.133 58.484 56.400 -0.082 0.000 0.804 12 E CB -0.618 29.042 29.700 -0.066 0.000 0.745 12 E HN 0.578 nan 8.360 nan 0.000 0.458 13 T N 0.033 114.457 114.554 -0.218 0.000 2.708 13 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 13 T C 1.919 176.566 174.700 -0.087 0.000 1.037 13 T CA 1.488 63.478 62.100 -0.182 0.000 1.146 13 T CB -0.425 68.288 68.868 -0.258 0.000 0.865 13 T HN 0.029 nan 8.240 nan 0.000 0.435 14 V N 1.652 121.523 119.914 -0.071 0.000 2.287 14 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 14 V C 2.653 178.752 176.094 0.010 0.000 1.053 14 V CA 1.941 64.224 62.300 -0.028 0.000 1.027 14 V CB -0.636 31.175 31.823 -0.019 0.000 0.646 14 V HN 0.389 nan 8.190 nan 0.000 0.447 15 R N -0.153 120.359 120.500 0.021 0.000 2.083 15 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 15 R C 2.642 178.970 176.300 0.046 0.000 1.137 15 R CA 2.001 58.138 56.100 0.061 0.000 0.951 15 R CB -0.491 29.824 30.300 0.024 0.000 0.851 15 R HN 0.510 nan 8.270 nan 0.000 0.434 16 S N 0.420 116.125 115.700 0.008 0.000 2.353 16 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 16 S C 2.024 176.630 174.600 0.010 0.000 1.035 16 S CA 1.583 59.785 58.200 0.005 0.000 1.025 16 S CB -0.248 62.946 63.200 -0.011 0.000 0.902 16 S HN 0.397 nan 8.310 nan 0.000 0.440 17 I N 1.699 122.269 120.570 -0.000 0.000 2.286 17 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 17 I C 2.810 178.929 176.117 0.003 0.000 1.115 17 I CA 1.624 62.922 61.300 -0.004 0.000 1.392 17 I CB -0.941 37.049 38.000 -0.015 0.000 1.065 17 I HN 0.533 nan 8.210 nan 0.000 0.418 18 T N -0.862 113.703 114.554 0.017 0.000 2.788 18 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 18 T C 1.842 176.572 174.700 0.050 0.000 1.044 18 T CA 1.192 63.303 62.100 0.017 0.000 1.139 18 T CB -0.394 68.483 68.868 0.015 0.000 0.867 18 T HN 0.241 nan 8.240 nan 0.000 0.454 19 M N 0.820 120.459 119.600 0.066 0.000 2.175 19 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 19 M C 2.768 179.083 176.300 0.024 0.000 1.063 19 M CA 1.522 56.852 55.300 0.051 0.000 1.119 19 M CB -0.457 32.167 32.600 0.040 0.000 1.377 19 M HN 0.371 nan 8.290 nan 0.000 0.415 20 Q N 0.107 119.915 119.800 0.014 0.000 2.050 20 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 20 Q C 2.099 178.097 176.000 -0.004 0.000 0.980 20 Q CA 1.198 57.002 55.803 0.002 0.000 0.840 20 Q CB -0.312 28.425 28.738 -0.002 0.000 0.898 20 Q HN 0.342 nan 8.270 nan 0.000 0.424 21 L N 1.517 122.738 121.223 -0.004 0.000 2.012 21 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 21 L C 1.896 178.763 176.870 -0.005 0.000 1.073 21 L CA 1.856 56.690 54.840 -0.010 0.000 0.748 21 L CB -0.469 41.581 42.059 -0.015 0.000 0.891 21 L HN 0.179 nan 8.230 nan 0.000 0.431 22 E N -1.035 119.170 120.200 0.009 0.000 2.058 22 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 22 E C 2.187 178.790 176.600 0.004 0.000 0.997 22 E CA 1.878 58.288 56.400 0.016 0.000 0.801 22 E CB -0.283 29.438 29.700 0.035 0.000 0.746 22 E HN 0.536 nan 8.360 nan 0.000 0.450 23 M N 0.326 119.926 119.600 0.000 0.000 2.108 23 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 23 M C 2.514 178.801 176.300 -0.021 0.000 1.066 23 M CA 1.503 56.797 55.300 -0.010 0.000 1.107 23 M CB -0.296 32.298 32.600 -0.009 0.000 1.356 23 M HN 0.139 nan 8.290 nan 0.000 0.406 24 A N 0.430 123.235 122.820 -0.024 0.000 1.933 24 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 24 A C 2.088 179.644 177.584 -0.047 0.000 1.175 24 A CA 1.296 53.310 52.037 -0.039 0.000 0.628 24 A CB -0.852 18.122 19.000 -0.042 0.000 0.814 24 A HN 0.452 nan 8.150 nan 0.000 0.444 25 L N -0.817 120.388 121.223 -0.030 0.000 2.046 25 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 25 L C 2.794 179.655 176.870 -0.015 0.000 1.077 25 L CA 1.741 56.573 54.840 -0.014 0.000 0.747 25 L CB -1.003 41.066 42.059 0.016 0.000 0.896 25 L HN 0.329 nan 8.230 nan 0.000 0.432 26 T N -0.519 114.022 114.554 -0.023 0.000 2.684 26 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 26 T C 1.928 176.585 174.700 -0.071 0.000 1.036 26 T CA 1.618 63.691 62.100 -0.044 0.000 1.148 26 T CB -0.137 68.713 68.868 -0.030 0.000 0.863 26 T HN 0.239 nan 8.240 nan 0.000 0.436 27 K N 0.489 120.853 120.400 -0.060 0.000 2.057 27 K HA -0.099 4.220 4.320 -0.000 0.000 0.207 27 K C 2.283 178.834 176.600 -0.082 0.000 1.049 27 K CA 1.056 57.304 56.287 -0.065 0.000 0.931 27 K CB -0.344 32.124 32.500 -0.053 0.000 0.714 27 K HN 0.181 nan 8.250 nan 0.000 0.440 28 L N 1.873 123.044 121.223 -0.087 0.000 2.013 28 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 28 L C 2.251 179.064 176.870 -0.095 0.000 1.073 28 L CA 1.999 56.781 54.840 -0.096 0.000 0.753 28 L CB -0.562 41.418 42.059 -0.132 0.000 0.890 28 L HN 0.146 nan 8.230 nan 0.000 0.432 29 K N -0.506 119.778 120.400 -0.192 0.000 2.025 29 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 29 K C 2.266 178.650 176.600 -0.360 0.000 1.049 29 K CA 1.909 57.854 56.287 -0.571 0.000 0.933 29 K CB -0.151 31.899 32.500 -0.750 0.000 0.714 29 K HN 0.353 nan 8.250 nan 0.000 0.438 30 K N 1.235 121.509 120.400 -0.210 0.000 2.057 30 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 30 K C 1.699 178.243 176.600 -0.094 0.000 1.050 30 K CA 2.018 58.224 56.287 -0.136 0.000 0.935 30 K CB -0.919 31.525 32.500 -0.092 0.000 0.715 30 K HN 0.292 nan 8.250 nan 0.000 0.439 31 D N 0.021 120.374 120.400 -0.078 0.000 2.144 31 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 31 D C 1.992 178.277 176.300 -0.024 0.000 0.984 31 D CA 1.246 55.220 54.000 -0.043 0.000 0.834 31 D CB -0.081 40.697 40.800 -0.036 0.000 0.955 31 D HN 0.487 nan 8.370 nan 0.000 0.465 32 M N -0.558 119.028 119.600 -0.023 0.000 2.132 32 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 32 M C 2.008 178.313 176.300 0.009 0.000 1.065 32 M CA 0.898 56.218 55.300 0.034 0.000 1.122 32 M CB -0.105 32.573 32.600 0.130 0.000 1.365 32 M HN 0.017 nan 8.290 nan 0.000 0.411 33 M N 0.238 119.808 119.600 -0.049 0.000 2.080 33 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 33 M C 2.772 179.060 176.300 -0.019 0.000 1.068 33 M CA 2.299 57.575 55.300 -0.041 0.000 1.109 33 M CB -1.714 30.837 32.600 -0.081 0.000 1.342 33 M HN 0.369 nan 8.290 nan 0.000 0.405 34 R N 0.307 120.792 120.500 -0.025 0.000 2.120 34 R HA 0.028 4.368 4.340 -0.000 0.000 0.234 34 R C 2.250 178.548 176.300 -0.003 0.000 1.123 34 R CA 1.718 57.809 56.100 -0.015 0.000 0.975 34 R CB -2.181 28.107 30.300 -0.019 0.000 0.866 34 R HN 0.633 nan 8.270 nan 0.000 0.446 35 G N -1.464 107.339 108.800 0.004 0.000 2.920 35 G HA2 0.348 4.308 3.960 -0.000 0.000 0.208 35 G HA3 0.348 4.308 3.960 -0.000 0.000 0.208 35 G C 1.367 176.280 174.900 0.021 0.000 1.159 35 G CA 0.622 45.731 45.100 0.014 0.000 0.784 35 G HN 1.533 nan 8.290 nan 0.000 0.535 36 G N 0.045 108.857 108.800 0.020 0.000 2.143 36 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.249 36 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.249 36 G C 0.313 175.236 174.900 0.038 0.000 0.981 36 G CA 0.347 45.462 45.100 0.025 0.000 0.665 36 G HN 0.389 nan 8.290 nan 0.000 0.528 37 D N 0.115 120.547 120.400 0.052 0.000 2.722 37 D HA 0.619 5.259 4.640 -0.000 0.000 0.239 37 D C 1.923 178.290 176.300 0.111 0.000 1.249 37 D CA 0.788 54.836 54.000 0.079 0.000 0.830 37 D CB 0.012 40.869 40.800 0.096 0.000 1.025 37 D HN 0.479 nan 8.370 nan 0.000 0.486 38 A N 0.827 123.698 122.820 0.087 0.000 1.877 38 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 38 A C 2.355 180.029 177.584 0.150 0.000 1.186 38 A CA 2.170 54.273 52.037 0.109 0.000 0.620 38 A CB -0.566 18.471 19.000 0.061 0.000 0.822 38 A HN 0.320 nan 8.150 nan 0.000 0.443 39 K N -0.749 119.711 120.400 0.100 0.000 2.097 39 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 39 K C 1.908 178.559 176.600 0.086 0.000 1.049 39 K CA 2.047 58.384 56.287 0.083 0.000 0.933 39 K CB -0.809 31.720 32.500 0.049 0.000 0.717 39 K HN 0.638 nan 8.250 nan 0.000 0.442 40 Q N -1.395 118.463 119.800 0.096 0.000 2.297 40 Q HA 0.015 4.355 4.340 -0.000 0.000 0.204 40 Q C 1.854 177.922 176.000 0.114 0.000 0.962 40 Q CA 1.109 56.957 55.803 0.075 0.000 0.879 40 Q CB -0.395 28.393 28.738 0.084 0.000 0.947 40 Q HN 0.788 nan 8.270 nan 0.000 0.462 41 Y N 1.298 121.656 120.300 0.096 0.000 2.315 41 Y HA -0.313 4.236 4.550 -0.000 0.000 0.288 41 Y C 2.488 178.463 175.900 0.125 0.000 1.154 41 Y CA 2.088 60.287 58.100 0.165 0.000 1.229 41 Y CB -0.595 37.945 38.460 0.133 0.000 0.980 41 Y HN 0.259 nan 8.280 nan 0.000 0.540 42 Q N 0.409 120.155 119.800 -0.089 0.000 2.248 42 Q HA -0.172 4.168 4.340 -0.000 0.000 0.208 42 Q C 2.387 178.218 176.000 -0.281 0.000 0.984 42 Q CA 2.636 58.336 55.803 -0.172 0.000 0.875 42 Q CB -2.054 26.654 28.738 -0.051 0.000 0.910 42 Q HN 0.784 nan 8.270 nan 0.000 0.433 43 V N -4.347 115.374 119.914 -0.321 0.000 2.720 43 V HA -0.170 3.950 4.120 -0.000 0.000 0.256 43 V C 1.855 177.585 176.094 -0.606 0.000 1.082 43 V CA 1.540 63.569 62.300 -0.452 0.000 1.101 43 V CB -1.038 30.465 31.823 -0.534 0.000 0.693 43 V HN 0.748 nan 8.190 nan 0.000 0.479 44 W N -0.146 120.926 121.300 -0.381 0.000 3.197 44 W HA 0.255 4.915 4.660 0.000 0.000 0.274 44 W C 2.551 178.860 176.519 -0.350 0.000 1.297 44 W CA 0.082 57.221 57.345 -0.344 0.000 1.662 44 W CB 0.040 29.294 29.460 -0.342 0.000 1.106 44 W HN 0.172 nan 8.180 nan 0.000 0.663 45 Q N 0.637 120.282 119.800 -0.258 0.000 2.084 45 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 45 Q C 2.200 178.194 176.000 -0.010 0.000 0.978 45 Q CA 1.345 57.081 55.803 -0.113 0.000 0.844 45 Q CB -0.328 28.363 28.738 -0.079 0.000 0.898 45 Q HN 0.357 nan 8.270 nan 0.000 0.426 46 R N 1.130 121.608 120.500 -0.037 0.000 2.083 46 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 46 R C 1.976 178.292 176.300 0.027 0.000 1.137 46 R CA 1.738 57.831 56.100 -0.011 0.000 0.951 46 R CB -0.054 30.223 30.300 -0.038 0.000 0.851 46 R HN 0.247 nan 8.270 nan 0.000 0.434 47 E N -0.460 119.775 120.200 0.057 0.000 2.072 47 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 47 E C 1.922 178.586 176.600 0.106 0.000 0.982 47 E CA 1.234 57.696 56.400 0.103 0.000 0.803 47 E CB 0.085 29.898 29.700 0.187 0.000 0.755 47 E HN 0.291 nan 8.360 nan 0.000 0.453 48 S N 0.478 116.256 115.700 0.131 0.000 2.356 48 S HA -0.129 4.340 4.470 -0.000 0.000 0.223 48 S C 1.780 176.432 174.600 0.086 0.000 1.032 48 S CA 0.931 59.203 58.200 0.119 0.000 1.005 48 S CB -0.053 63.253 63.200 0.177 0.000 0.867 48 S HN 0.172 nan 8.310 nan 0.000 0.449 49 K N 1.484 121.931 120.400 0.078 0.000 2.063 49 K HA -0.008 4.312 4.320 -0.000 0.000 0.208 49 K C 2.304 178.928 176.600 0.040 0.000 1.048 49 K CA 1.248 57.569 56.287 0.057 0.000 0.928 49 K CB -0.714 31.815 32.500 0.049 0.000 0.713 49 K HN 0.372 nan 8.250 nan 0.000 0.442 50 A N 1.595 124.437 122.820 0.037 0.000 1.902 50 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 50 A C 2.353 179.950 177.584 0.023 0.000 1.181 50 A CA 1.200 53.253 52.037 0.026 0.000 0.623 50 A CB -0.657 18.358 19.000 0.025 0.000 0.818 50 A HN 0.178 nan 8.150 nan 0.000 0.443 51 L N -0.483 120.758 121.223 0.030 0.000 2.042 51 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 51 L C 2.692 179.568 176.870 0.009 0.000 1.076 51 L CA 1.469 56.320 54.840 0.018 0.000 0.749 51 L CB -0.597 41.476 42.059 0.023 0.000 0.893 51 L HN 0.392 nan 8.230 nan 0.000 0.432 52 E N -0.171 120.042 120.200 0.023 0.000 2.077 52 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 52 E C 2.355 178.965 176.600 0.016 0.000 0.989 52 E CA 1.436 57.850 56.400 0.023 0.000 0.800 52 E CB -0.194 29.530 29.700 0.040 0.000 0.746 52 E HN 0.420 nan 8.360 nan 0.000 0.452 53 S N 1.145 116.855 115.700 0.016 0.000 2.356 53 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 53 S C 2.167 176.766 174.600 -0.003 0.000 1.032 53 S CA 1.093 59.299 58.200 0.010 0.000 1.005 53 S CB -0.241 62.964 63.200 0.009 0.000 0.867 53 S HN 0.411 nan 8.310 nan 0.000 0.449 54 A N 1.460 124.274 122.820 -0.009 0.000 1.940 54 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 54 A C 2.075 179.628 177.584 -0.053 0.000 1.176 54 A CA 1.332 53.357 52.037 -0.021 0.000 0.631 54 A CB -0.789 18.201 19.000 -0.017 0.000 0.814 54 A HN 0.488 nan 8.150 nan 0.000 0.446 55 I N -0.327 120.198 120.570 -0.076 0.000 2.226 55 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 55 I C 2.962 178.936 176.117 -0.237 0.000 1.100 55 I CA 1.113 62.304 61.300 -0.181 0.000 1.374 55 I CB -0.317 37.593 38.000 -0.150 0.000 1.057 55 I HN 0.363 nan 8.210 nan 0.000 0.413 56 A N 0.760 123.547 122.820 -0.056 0.000 1.933 56 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 56 A C 2.291 179.924 177.584 0.082 0.000 1.175 56 A CA 1.478 53.554 52.037 0.064 0.000 0.628 56 A CB -0.780 18.270 19.000 0.083 0.000 0.814 56 A HN 0.397 nan 8.150 nan 0.000 0.444 57 I N -0.551 120.040 120.570 0.034 0.000 2.315 57 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 57 I C 2.234 178.402 176.117 0.085 0.000 1.117 57 I CA 1.086 62.429 61.300 0.072 0.000 1.404 57 I CB -0.238 37.778 38.000 0.026 0.000 1.071 57 I HN 0.296 nan 8.210 nan 0.000 0.419 58 I N 0.022 120.581 120.570 -0.019 0.000 2.208 58 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 58 I C 2.587 178.704 176.117 -0.000 0.000 1.097 58 I CA 1.234 62.506 61.300 -0.046 0.000 1.363 58 I CB -0.580 37.340 38.000 -0.134 0.000 1.051 58 I HN 0.298 nan 8.210 nan 0.000 0.413 59 H N -0.592 118.511 119.070 0.054 0.000 2.352 59 H HA -0.247 4.309 4.556 -0.000 0.000 0.299 59 H C 2.034 177.387 175.328 0.042 0.000 1.097 59 H CA 1.886 57.959 56.048 0.041 0.000 1.311 59 H CB -0.791 29.000 29.762 0.049 0.000 1.377 59 H HN 0.391 nan 8.280 nan 0.000 0.504 60 Y N 1.287 121.659 120.300 0.121 0.000 2.114 60 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 60 Y C 2.543 178.469 175.900 0.043 0.000 1.143 60 Y CA 1.508 59.647 58.100 0.066 0.000 1.135 60 Y CB -0.444 38.042 38.460 0.045 0.000 0.980 60 Y HN -0.088 nan 8.280 nan 0.000 0.499 61 V N 0.039 119.991 119.914 0.063 0.000 2.283 61 V HA -0.250 3.869 4.120 -0.000 0.000 0.243 61 V C 2.588 178.649 176.094 -0.056 0.000 1.039 61 V CA 1.861 64.157 62.300 -0.006 0.000 1.016 61 V CB -1.533 30.335 31.823 0.076 0.000 0.650 61 V HN 0.515 nan 8.190 nan 0.000 0.449 62 A N -0.422 122.389 122.820 -0.014 0.000 2.014 62 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 62 A C 2.079 179.646 177.584 -0.028 0.000 1.163 62 A CA 1.314 53.343 52.037 -0.013 0.000 0.652 62 A CB -0.820 18.186 19.000 0.010 0.000 0.808 62 A HN 1.358 nan 8.150 nan 0.000 0.449 63 G N 0.386 109.161 108.800 -0.041 0.000 2.198 63 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 63 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 63 G C 0.297 175.179 174.900 -0.030 0.000 1.025 63 G CA 1.206 46.267 45.100 -0.066 0.000 0.769 63 G HN 0.865 nan 8.290 nan 0.000 0.507 64 D N -0.838 119.571 120.400 0.014 0.000 2.312 64 D HA 0.150 4.790 4.640 -0.000 0.000 0.211 64 D C 1.411 177.694 176.300 -0.027 0.000 0.964 64 D CA 0.581 54.589 54.000 0.015 0.000 0.877 64 D CB 0.216 41.059 40.800 0.071 0.000 0.924 64 D HN 0.560 nan 8.370 nan 0.000 0.515 65 L N 0.000 121.179 121.223 -0.074 0.000 0.000 65 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 65 L CA 0.000 54.763 54.840 -0.129 0.000 0.000 65 L CB 0.000 41.894 42.059 -0.276 0.000 0.000 65 L HN 0.000 nan 8.230 nan 0.000 0.000