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 2a52_1_C DATA FIRST_RESID 0 DATA SEQUENCE GSASFLKKTM PFKTTIEGTV NGHYFKCTGK GEGNPFEGTQ EMKIEVIEGG DATA SEQUENCE PLPFAFHILS TSC 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 0 G C 0.000 175.017 174.900 0.195 0.000 0.946 0 G CA 0.000 45.163 45.100 0.105 0.000 0.502 1 S N 1.678 117.501 115.700 0.206 0.000 2.365 1 S HA -0.144 4.332 4.470 0.011 0.000 0.225 1 S C 2.724 177.509 174.600 0.308 0.000 1.039 1 S CA 2.774 61.132 58.200 0.263 0.000 1.033 1 S CB -0.198 63.081 63.200 0.131 0.000 0.887 1 S HN 1.667 nan 8.310 nan 0.000 0.447 2 A N 0.846 123.799 122.820 0.220 0.000 2.172 2 A HA 0.051 4.377 4.320 0.011 0.000 0.216 2 A C 2.306 180.038 177.584 0.247 0.000 1.154 2 A CA 1.632 53.825 52.037 0.260 0.000 0.701 2 A CB -0.929 18.247 19.000 0.293 0.000 0.789 2 A HN 0.850 nan 8.150 nan 0.000 0.465 3 S N -1.006 114.779 115.700 0.141 0.000 2.447 3 S HA -0.089 4.388 4.470 0.011 0.000 0.233 3 S C 1.418 175.983 174.600 -0.058 0.000 1.006 3 S CA 0.953 59.150 58.200 -0.005 0.000 0.957 3 S CB -0.804 62.323 63.200 -0.122 0.000 0.773 3 S HN 0.413 nan 8.310 nan 0.000 0.507 4 F N 1.740 121.734 119.950 0.072 0.000 2.604 4 F HA 0.370 4.901 4.527 0.005 0.000 0.298 4 F C 0.983 176.834 175.800 0.084 0.000 1.131 4 F CA 0.122 58.160 58.000 0.063 0.000 1.457 4 F CB -0.208 38.820 39.000 0.047 0.000 1.095 4 F HN 0.139 nan 8.300 nan 0.000 0.574 5 L N -0.223 121.166 121.223 0.277 0.000 2.352 5 L HA 0.447 4.794 4.340 0.011 0.000 0.269 5 L C -0.127 176.906 176.870 0.272 0.000 1.034 5 L CA -0.906 54.093 54.840 0.266 0.000 0.806 5 L CB 1.449 43.673 42.059 0.275 0.000 1.244 5 L HN -0.180 nan 8.230 nan 0.000 0.447 6 K N 0.106 120.665 120.400 0.264 0.000 2.352 6 K HA 0.310 4.637 4.320 0.011 0.000 0.240 6 K C 0.212 176.984 176.600 0.287 0.000 1.017 6 K CA -0.921 55.491 56.287 0.208 0.000 0.851 6 K CB 2.365 34.941 32.500 0.127 0.000 1.261 6 K HN 0.356 nan 8.250 nan 0.000 0.451 7 K N 0.167 120.670 120.400 0.172 0.000 2.097 7 K HA -0.035 4.291 4.320 0.011 0.000 0.206 7 K C -0.173 176.534 176.600 0.179 0.000 1.049 7 K CA 1.287 57.684 56.287 0.183 0.000 0.933 7 K CB 0.210 32.749 32.500 0.066 0.000 0.717 7 K HN 0.480 nan 8.250 nan 0.000 0.442 8 T N 1.019 115.651 114.554 0.131 0.000 2.824 8 T HA 0.470 4.827 4.350 0.011 0.000 0.282 8 T C -0.764 174.005 174.700 0.115 0.000 0.993 8 T CA -0.622 61.546 62.100 0.114 0.000 0.967 8 T CB 1.604 70.519 68.868 0.078 0.000 0.960 8 T HN 0.040 nan 8.240 nan 0.000 0.441 9 M N 4.477 124.155 119.600 0.130 0.000 2.393 9 M HA 0.434 4.921 4.480 0.011 0.000 0.299 9 M C -2.563 173.834 176.300 0.161 0.000 1.103 9 M CA -2.166 53.217 55.300 0.137 0.000 0.910 9 M CB 3.136 35.825 32.600 0.148 0.000 1.659 9 M HN 0.307 nan 8.290 nan 0.000 0.445 10 P HA 0.547 nan 4.420 nan 0.000 0.278 10 P C -1.599 175.811 177.300 0.183 0.000 1.258 10 P CA -0.254 62.876 63.100 0.050 0.000 0.811 10 P CB 0.669 32.366 31.700 -0.005 0.000 1.063 11 F N -1.557 118.404 119.950 0.018 0.000 2.645 11 F HA 0.773 5.306 4.527 0.010 0.000 0.310 11 F C -0.858 174.952 175.800 0.017 0.000 1.102 11 F CA -1.218 56.792 58.000 0.016 0.000 0.952 11 F CB 1.911 40.919 39.000 0.012 0.000 1.326 11 F HN 0.284 nan 8.300 nan 0.000 0.456 12 K N 0.285 120.805 120.400 0.201 0.000 2.477 12 K HA 0.799 5.125 4.320 0.011 0.000 0.255 12 K C -1.750 174.947 176.600 0.162 0.000 0.952 12 K CA -0.785 55.566 56.287 0.108 0.000 0.826 12 K CB 2.339 34.866 32.500 0.044 0.000 1.331 12 K HN 0.877 nan 8.250 nan 0.000 0.437 13 T N 0.146 114.777 114.554 0.128 0.000 2.900 13 T HA 0.479 4.836 4.350 0.011 0.000 0.303 13 T C -1.447 173.302 174.700 0.083 0.000 1.142 13 T CA -0.325 61.847 62.100 0.121 0.000 1.007 13 T CB 2.048 71.013 68.868 0.161 0.000 1.156 13 T HN 0.601 nan 8.240 nan 0.000 0.490 14 T N 3.619 118.213 114.554 0.067 0.000 2.881 14 T HA 0.666 5.022 4.350 0.011 0.000 0.290 14 T C -0.918 173.808 174.700 0.044 0.000 1.000 14 T CA -0.426 61.705 62.100 0.051 0.000 0.978 14 T CB 0.575 69.463 68.868 0.034 0.000 0.997 14 T HN 0.515 nan 8.240 nan 0.000 0.443 15 I N 2.455 123.052 120.570 0.045 0.000 2.533 15 I HA 0.518 4.695 4.170 0.011 0.000 0.290 15 I C -0.258 175.823 176.117 -0.061 0.000 1.056 15 I CA -0.737 60.583 61.300 0.033 0.000 1.057 15 I CB 2.325 40.398 38.000 0.122 0.000 1.240 15 I HN 0.521 nan 8.210 nan 0.000 0.423 16 E N 4.197 124.304 120.200 -0.155 0.000 2.272 16 E HA 0.793 5.149 4.350 0.011 0.000 0.269 16 E C -1.069 175.241 176.600 -0.483 0.000 0.877 16 E CA -0.608 55.587 56.400 -0.342 0.000 0.755 16 E CB 2.566 32.174 29.700 -0.153 0.000 1.192 16 E HN 0.829 nan 8.360 nan 0.000 0.422 17 G N 1.278 109.492 108.800 -0.977 0.000 2.550 17 G HA2 0.465 4.431 3.960 0.011 0.000 0.293 17 G HA3 0.465 4.431 3.960 0.011 0.000 0.293 17 G C -1.354 173.128 174.900 -0.696 0.000 1.402 17 G CA -0.504 44.139 45.100 -0.760 0.000 0.784 17 G HN 0.364 nan 8.290 nan 0.000 0.482 18 T N -0.022 114.440 114.554 -0.153 0.000 2.879 18 T HA 0.605 4.962 4.350 0.011 0.000 0.290 18 T C -0.936 173.876 174.700 0.187 0.000 0.993 18 T CA -0.357 61.800 62.100 0.095 0.000 0.975 18 T CB 1.782 70.715 68.868 0.109 0.000 0.981 18 T HN 0.560 nan 8.240 nan 0.000 0.439 19 V N 4.011 124.097 119.914 0.286 0.000 2.483 19 V HA 0.392 4.519 4.120 0.011 0.000 0.297 19 V C 0.145 176.298 176.094 0.098 0.000 1.027 19 V CA -0.994 61.339 62.300 0.056 0.000 0.855 19 V CB 1.400 33.000 31.823 -0.372 0.000 0.995 19 V HN 0.997 nan 8.190 nan 0.000 0.424 20 N N 3.890 122.618 118.700 0.048 0.000 2.710 20 N HA -0.215 4.531 4.740 0.011 0.000 0.249 20 N C 1.120 176.713 175.510 0.139 0.000 1.059 20 N CA 1.885 54.979 53.050 0.073 0.000 0.720 20 N CB -0.953 37.567 38.487 0.056 0.000 0.983 20 N HN 1.496 nan 8.380 nan 0.000 0.544 21 G N -1.708 107.182 108.800 0.149 0.000 2.199 21 G HA2 -0.352 3.615 3.960 0.011 0.000 0.254 21 G HA3 -0.352 3.615 3.960 0.011 0.000 0.254 21 G C -0.209 174.837 174.900 0.243 0.000 0.982 21 G CA 0.420 45.616 45.100 0.159 0.000 0.632 21 G HN 0.756 nan 8.290 nan 0.000 0.529 22 H N -0.284 118.919 119.070 0.222 0.000 2.640 22 H HA 0.477 5.039 4.556 0.011 0.000 0.297 22 H C -0.506 175.074 175.328 0.419 0.000 1.073 22 H CA -0.669 55.563 56.048 0.307 0.000 1.305 22 H CB 0.501 30.472 29.762 0.349 0.000 1.404 22 H HN 0.272 nan 8.280 nan 0.000 0.459 23 Y N 7.199 127.346 120.300 -0.254 0.000 2.309 23 Y HA 0.283 4.839 4.550 0.010 0.000 0.327 23 Y C -1.227 174.540 175.900 -0.221 0.000 1.172 23 Y CA -0.301 57.678 58.100 -0.203 0.000 1.280 23 Y CB 0.320 38.683 38.460 -0.162 0.000 1.234 23 Y HN 0.556 nan 8.280 nan 0.000 0.512 24 F N 2.711 122.133 119.950 -0.880 0.000 2.693 24 F HA 0.697 5.231 4.527 0.010 0.000 0.309 24 F C -2.026 173.394 175.800 -0.634 0.000 1.129 24 F CA -1.416 56.242 58.000 -0.570 0.000 0.948 24 F CB 1.572 40.490 39.000 -0.136 0.000 1.315 24 F HN 0.353 nan 8.300 nan 0.000 0.447 25 K N 1.601 121.894 120.400 -0.178 0.000 2.498 25 K HA 0.798 5.125 4.320 0.011 0.000 0.254 25 K C -2.023 174.638 176.600 0.102 0.000 0.933 25 K CA -0.348 55.861 56.287 -0.129 0.000 0.806 25 K CB 2.138 34.562 32.500 -0.125 0.000 1.301 25 K HN 0.973 nan 8.250 nan 0.000 0.432 26 C N 1.353 120.727 119.300 0.123 0.000 2.889 26 C HA 0.742 5.208 4.460 0.011 0.000 0.307 26 C C -0.251 174.796 174.990 0.094 0.000 1.251 26 C CA -0.706 58.398 59.018 0.143 0.000 1.593 26 C CB 1.494 29.369 27.740 0.225 0.000 2.104 26 C HN 0.930 nan 8.230 nan 0.000 0.476 27 T N -0.725 113.878 114.554 0.080 0.000 2.926 27 T HA 0.943 5.299 4.350 0.011 0.000 0.289 27 T C -0.360 174.382 174.700 0.070 0.000 1.054 27 T CA -0.352 61.787 62.100 0.066 0.000 1.015 27 T CB 2.025 70.917 68.868 0.041 0.000 1.167 27 T HN 1.441 nan 8.240 nan 0.000 0.526 28 G N 0.222 109.059 108.800 0.063 0.000 2.673 28 G HA2 0.621 4.587 3.960 0.011 0.000 0.292 28 G HA3 0.621 4.587 3.960 0.011 0.000 0.292 28 G C -2.019 172.883 174.900 0.004 0.000 1.450 28 G CA -1.061 44.068 45.100 0.049 0.000 0.837 28 G HN 0.769 nan 8.290 nan 0.000 0.505 29 K N -0.407 119.948 120.400 -0.074 0.000 2.426 29 K HA 0.776 5.103 4.320 0.011 0.000 0.251 29 K C -0.319 176.035 176.600 -0.409 0.000 0.941 29 K CA -0.791 55.372 56.287 -0.206 0.000 0.808 29 K CB 2.886 35.296 32.500 -0.149 0.000 1.265 29 K HN 0.904 nan 8.250 nan 0.000 0.432 30 G N 0.633 108.887 108.800 -0.911 0.000 2.721 30 G HA2 0.511 4.477 3.960 0.011 0.000 0.296 30 G HA3 0.511 4.477 3.960 0.011 0.000 0.296 30 G C -1.779 172.499 174.900 -1.037 0.000 1.383 30 G CA -0.345 44.066 45.100 -1.149 0.000 0.788 30 G HN 0.527 nan 8.290 nan 0.000 0.500 31 E N -1.477 118.431 120.200 -0.486 0.000 2.372 31 E HA 0.618 4.975 4.350 0.011 0.000 0.279 31 E C -0.558 176.151 176.600 0.182 0.000 0.946 31 E CA -0.655 55.698 56.400 -0.078 0.000 0.769 31 E CB 2.205 31.866 29.700 -0.065 0.000 1.230 31 E HN 1.094 nan 8.360 nan 0.000 0.442 32 G N 1.552 110.497 108.800 0.241 0.000 2.645 32 G HA2 0.345 4.312 3.960 0.011 0.000 0.292 32 G HA3 0.345 4.312 3.960 0.011 0.000 0.292 32 G C -1.596 173.387 174.900 0.138 0.000 1.415 32 G CA -0.788 44.428 45.100 0.193 0.000 0.785 32 G HN 0.396 nan 8.290 nan 0.000 0.483 33 N N 1.042 119.807 118.700 0.108 0.000 2.558 33 N HA 0.414 5.161 4.740 0.011 0.000 0.242 33 N C -1.893 173.667 175.510 0.083 0.000 0.979 33 N CA -1.801 51.319 53.050 0.116 0.000 0.931 33 N CB 2.339 40.892 38.487 0.110 0.000 1.122 33 N HN 0.045 nan 8.380 nan 0.000 0.508 34 P HA -0.048 nan 4.420 nan 0.000 0.217 34 P C 0.750 177.893 177.300 -0.261 0.000 1.150 34 P CA 1.131 64.127 63.100 -0.173 0.000 0.832 34 P CB 0.143 31.632 31.700 -0.351 0.000 0.787 35 F N -0.272 119.691 119.950 0.022 0.000 2.416 35 F HA 0.041 4.573 4.527 0.008 0.000 0.296 35 F C 2.072 177.881 175.800 0.016 0.000 1.099 35 F CA 0.859 58.869 58.000 0.018 0.000 1.427 35 F CB -0.795 38.216 39.000 0.018 0.000 1.079 35 F HN -0.055 nan 8.300 nan 0.000 0.536 36 E N -0.225 120.078 120.200 0.171 0.000 2.435 36 E HA 0.102 4.458 4.350 0.011 0.000 0.195 36 E C 1.687 178.319 176.600 0.055 0.000 1.029 36 E CA 0.521 56.982 56.400 0.101 0.000 0.865 36 E CB -0.134 29.621 29.700 0.091 0.000 0.833 36 E HN 0.394 nan 8.360 nan 0.000 0.510 37 G N 2.359 111.175 108.800 0.026 0.000 2.147 37 G HA2 -0.276 3.690 3.960 0.011 0.000 0.244 37 G HA3 -0.276 3.690 3.960 0.011 0.000 0.244 37 G C 0.299 175.205 174.900 0.010 0.000 1.005 37 G CA 0.673 45.772 45.100 -0.002 0.000 0.713 37 G HN 0.337 nan 8.290 nan 0.000 0.515 38 T N -2.458 112.113 114.554 0.030 0.000 2.887 38 T HA 0.798 5.155 4.350 0.011 0.000 0.288 38 T C -0.591 174.149 174.700 0.067 0.000 1.021 38 T CA 0.148 62.274 62.100 0.044 0.000 1.000 38 T CB 2.521 71.419 68.868 0.049 0.000 1.034 38 T HN 1.344 nan 8.240 nan 0.000 0.467 39 Q N 0.504 120.356 119.800 0.086 0.000 2.578 39 Q HA 0.654 5.000 4.340 0.011 0.000 0.284 39 Q C -1.800 174.298 176.000 0.163 0.000 0.960 39 Q CA -1.048 54.851 55.803 0.160 0.000 0.809 39 Q CB 2.188 31.029 28.738 0.172 0.000 1.462 39 Q HN 0.826 nan 8.270 nan 0.000 0.392 40 E N 1.909 122.230 120.200 0.200 0.000 2.343 40 E HA 0.613 4.969 4.350 0.011 0.000 0.278 40 E C -1.613 175.052 176.600 0.108 0.000 0.910 40 E CA -0.682 55.798 56.400 0.134 0.000 0.757 40 E CB 2.251 31.988 29.700 0.063 0.000 1.218 40 E HN 0.694 nan 8.360 nan 0.000 0.435 41 M N 1.890 121.548 119.600 0.097 0.000 2.618 41 M HA 0.561 5.047 4.480 0.011 0.000 0.281 41 M C -1.875 174.428 176.300 0.005 0.000 1.267 41 M CA -0.947 54.361 55.300 0.013 0.000 0.845 41 M CB 2.448 35.137 32.600 0.148 0.000 1.732 41 M HN 0.280 nan 8.290 nan 0.000 0.461 42 K N 2.185 122.564 120.400 -0.035 0.000 2.323 42 K HA 0.683 5.009 4.320 0.011 0.000 0.259 42 K C -2.083 174.507 176.600 -0.017 0.000 0.947 42 K CA -0.557 55.706 56.287 -0.040 0.000 0.819 42 K CB 1.424 33.888 32.500 -0.060 0.000 1.109 42 K HN 0.752 nan 8.250 nan 0.000 0.429 43 I N 2.998 123.554 120.570 -0.025 0.000 2.441 43 I HA 0.277 4.453 4.170 0.011 0.000 0.295 43 I C -0.279 175.811 176.117 -0.044 0.000 0.994 43 I CA -0.385 60.930 61.300 0.024 0.000 1.144 43 I CB 1.871 39.964 38.000 0.156 0.000 1.314 43 I HN 0.472 nan 8.210 nan 0.000 0.445 44 E N 4.963 125.165 120.200 0.004 0.000 2.199 44 E HA 0.397 4.753 4.350 0.011 0.000 0.265 44 E C -1.215 175.406 176.600 0.034 0.000 0.882 44 E CA -0.785 55.608 56.400 -0.013 0.000 0.759 44 E CB 2.677 32.371 29.700 -0.010 0.000 1.148 44 E HN 0.251 nan 8.360 nan 0.000 0.412 45 V N 5.465 125.392 119.914 0.022 0.000 2.405 45 V HA 0.048 4.175 4.120 0.011 0.000 0.264 45 V C 1.322 177.445 176.094 0.048 0.000 1.048 45 V CA 0.275 62.613 62.300 0.064 0.000 0.966 45 V CB -0.223 31.621 31.823 0.036 0.000 1.015 45 V HN 0.632 nan 8.190 nan 0.000 0.477 46 I N 0.839 121.445 120.570 0.060 0.000 3.645 46 I HA 0.416 4.593 4.170 0.011 0.000 0.300 46 I C 0.564 176.714 176.117 0.054 0.000 1.260 46 I CA 0.510 61.837 61.300 0.045 0.000 1.365 46 I CB 0.284 38.308 38.000 0.040 0.000 1.077 46 I HN 0.467 nan 8.210 nan 0.000 0.439 47 E N 1.216 121.455 120.200 0.064 0.000 2.314 47 E HA 0.448 4.804 4.350 0.011 0.000 0.272 47 E C 0.015 176.668 176.600 0.089 0.000 0.884 47 E CA -0.284 56.161 56.400 0.076 0.000 0.753 47 E CB 2.104 31.856 29.700 0.087 0.000 1.213 47 E HN 0.242 nan 8.360 nan 0.000 0.432 48 G N 1.865 110.737 108.800 0.120 0.000 2.143 48 G HA2 -0.242 3.724 3.960 0.011 0.000 0.249 48 G HA3 -0.242 3.724 3.960 0.011 0.000 0.249 48 G C 0.428 175.481 174.900 0.254 0.000 0.981 48 G CA -0.021 45.188 45.100 0.181 0.000 0.665 48 G HN 0.717 nan 8.290 nan 0.000 0.528 49 G N 0.208 109.083 108.800 0.124 0.000 2.451 49 G HA2 0.714 4.681 3.960 0.011 0.000 0.303 49 G HA3 0.714 4.681 3.960 0.011 0.000 0.303 49 G C -1.157 173.761 174.900 0.030 0.000 1.166 49 G CA -0.447 44.681 45.100 0.047 0.000 0.884 49 G HN 0.355 nan 8.290 nan 0.000 0.514 50 P HA 0.210 nan 4.420 nan 0.000 0.276 50 P C 0.058 177.278 177.300 -0.133 0.000 1.230 50 P CA -0.373 62.684 63.100 -0.071 0.000 0.776 50 P CB 1.118 32.773 31.700 -0.075 0.000 0.888 51 L N 4.952 126.042 121.223 -0.222 0.000 2.525 51 L HA 0.011 4.358 4.340 0.011 0.000 0.278 51 L C -0.761 175.827 176.870 -0.470 0.000 1.218 51 L CA -0.959 53.598 54.840 -0.472 0.000 0.878 51 L CB -0.180 41.405 42.059 -0.789 0.000 1.127 51 L HN 0.386 nan 8.230 nan 0.000 0.492 52 P HA 0.066 nan 4.420 nan 0.000 0.257 52 P C -0.646 176.555 177.300 -0.166 0.000 1.325 52 P CA 0.285 63.185 63.100 -0.334 0.000 0.850 52 P CB -0.041 31.442 31.700 -0.362 0.000 1.324 53 F N -1.984 117.907 119.950 -0.099 0.000 2.650 53 F HA 0.807 5.340 4.527 0.010 0.000 0.320 53 F C -0.541 175.250 175.800 -0.015 0.000 1.091 53 F CA -2.566 55.403 58.000 -0.052 0.000 0.962 53 F CB 0.333 39.300 39.000 -0.056 0.000 1.363 53 F HN -0.201 nan 8.300 nan 0.000 0.482 54 A N 1.469 124.476 122.820 0.312 0.000 2.524 54 A HA 0.189 4.516 4.320 0.011 0.000 0.250 54 A C 0.610 178.404 177.584 0.349 0.000 1.078 54 A CA -0.240 51.974 52.037 0.295 0.000 0.761 54 A CB -0.727 18.457 19.000 0.307 0.000 1.012 54 A HN 0.932 nan 8.150 nan 0.000 0.500 55 F N 2.470 122.451 119.950 0.052 0.000 2.236 55 F HA -0.240 4.293 4.527 0.010 0.000 0.302 55 F C 1.840 177.631 175.800 -0.015 0.000 1.073 55 F CA 2.401 60.379 58.000 -0.037 0.000 1.336 55 F CB -0.338 38.557 39.000 -0.174 0.000 1.040 55 F HN 0.868 nan 8.300 nan 0.000 0.507 56 H N 0.030 119.151 119.070 0.085 0.000 2.426 56 H HA -0.183 4.380 4.556 0.011 0.000 0.298 56 H C 2.240 177.506 175.328 -0.103 0.000 1.107 56 H CA 2.037 58.088 56.048 0.005 0.000 1.298 56 H CB -0.659 29.131 29.762 0.046 0.000 1.377 56 H HN 0.541 nan 8.280 nan 0.000 0.519 57 I N -1.562 119.014 120.570 0.010 0.000 3.001 57 I HA -0.081 4.096 4.170 0.011 0.000 0.268 57 I C 1.012 177.030 176.117 -0.165 0.000 1.267 57 I CA 1.235 62.490 61.300 -0.075 0.000 1.472 57 I CB -0.112 37.823 38.000 -0.109 0.000 1.089 57 I HN 0.138 nan 8.210 nan 0.000 0.468 58 L N -0.024 121.005 121.223 -0.322 0.000 2.585 58 L HA 0.175 4.521 4.340 0.011 0.000 0.226 58 L C 2.371 179.031 176.870 -0.349 0.000 1.113 58 L CA -0.018 54.601 54.840 -0.369 0.000 0.876 58 L CB -0.246 41.469 42.059 -0.574 0.000 1.072 58 L HN 0.122 nan 8.230 nan 0.000 0.468 59 S N 0.550 116.059 115.700 -0.318 0.000 2.359 59 S HA -0.217 4.260 4.470 0.011 0.000 0.223 59 S C 2.102 176.668 174.600 -0.056 0.000 1.039 59 S CA 2.342 60.458 58.200 -0.141 0.000 1.042 59 S CB -0.411 62.768 63.200 -0.034 0.000 0.915 59 S HN 0.645 nan 8.310 nan 0.000 0.439 60 T N -0.582 113.941 114.554 -0.052 0.000 3.072 60 T HA 0.107 4.464 4.350 0.011 0.000 0.266 60 T C 1.549 176.229 174.700 -0.032 0.000 1.127 60 T CA 1.107 63.188 62.100 -0.032 0.000 1.107 60 T CB -0.205 68.646 68.868 -0.028 0.000 0.910 60 T HN 0.233 nan 8.240 nan 0.000 0.513 61 S N 0.089 115.766 115.700 -0.038 0.000 2.503 61 S HA 0.217 4.693 4.470 0.011 0.000 0.217 61 S C 1.362 175.966 174.600 0.006 0.000 0.999 61 S CA -0.466 57.723 58.200 -0.018 0.000 0.914 61 S CB -0.393 62.802 63.200 -0.009 0.000 0.782 61 S HN 0.611 nan 8.310 nan 0.000 0.520 62 C N 0.000 119.311 119.300 0.019 0.000 2.653 62 C HA 0.000 4.467 4.460 0.011 0.000 0.325 62 C CA 0.000 59.066 59.018 0.080 0.000 1.963 62 C CB 0.000 27.821 27.740 0.134 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568