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 2gw4_1_C DATA FIRST_RESID 0 DATA SEQUENCE PMSLIKPEMK IKLLMEGNVN GHQFVIEGDG KGHPFEGKQS MDLVVKEGAP DATA SEQUENCE LPFAYDILTT A 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 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.316 177.300 0.027 0.000 1.155 0 P CA 0.000 63.112 63.100 0.020 0.000 0.800 0 P CB 0.000 31.712 31.700 0.019 0.000 0.726 1 M N 0.921 120.537 119.600 0.028 0.000 2.103 1 M HA 0.325 4.805 4.480 -0.000 0.000 0.350 1 M C 0.310 176.638 176.300 0.046 0.000 1.100 1 M CA -0.383 54.937 55.300 0.034 0.000 1.042 1 M CB 1.484 34.099 32.600 0.024 0.000 1.368 1 M HN 0.368 nan 8.290 nan 0.000 0.404 2 S N 2.638 118.378 115.700 0.066 0.000 2.575 2 S HA 0.103 4.573 4.470 -0.000 0.000 0.295 2 S C 0.756 175.418 174.600 0.103 0.000 1.267 2 S CA 0.021 58.274 58.200 0.089 0.000 1.074 2 S CB 0.279 63.554 63.200 0.126 0.000 0.829 2 S HN 0.726 nan 8.310 nan 0.000 0.497 3 L N 5.646 126.920 121.223 0.085 0.000 2.700 3 L HA 0.352 4.692 4.340 -0.000 0.000 0.234 3 L C 0.299 177.234 176.870 0.108 0.000 1.156 3 L CA -0.218 54.670 54.840 0.080 0.000 0.946 3 L CB -0.055 42.034 42.059 0.049 0.000 1.216 3 L HN 0.623 nan 8.230 nan 0.000 0.493 4 I N 1.163 121.818 120.570 0.140 0.000 2.752 4 I HA -0.091 4.079 4.170 -0.000 0.000 0.289 4 I C 0.620 176.897 176.117 0.267 0.000 1.197 4 I CA 0.594 61.977 61.300 0.139 0.000 1.432 4 I CB 0.321 38.350 38.000 0.049 0.000 1.359 4 I HN 0.163 nan 8.210 nan 0.000 0.571 5 K N 7.460 127.977 120.400 0.195 0.000 2.090 5 K HA 0.258 4.578 4.320 -0.000 0.000 0.250 5 K C -1.711 175.072 176.600 0.305 0.000 1.004 5 K CA -1.392 55.023 56.287 0.214 0.000 0.919 5 K CB 0.424 32.988 32.500 0.107 0.000 1.045 5 K HN 0.247 nan 8.250 nan 0.000 0.471 6 P HA -0.151 nan 4.420 nan 0.000 0.222 6 P C -0.517 176.860 177.300 0.127 0.000 1.147 6 P CA 1.266 64.519 63.100 0.256 0.000 0.790 6 P CB 0.287 32.026 31.700 0.065 0.000 0.780 7 E N -0.327 119.932 120.200 0.098 0.000 2.224 7 E HA 0.471 4.821 4.350 -0.000 0.000 0.265 7 E C -1.030 175.631 176.600 0.102 0.000 0.878 7 E CA -0.420 56.048 56.400 0.114 0.000 0.759 7 E CB 0.523 30.262 29.700 0.065 0.000 1.164 7 E HN -0.241 nan 8.360 nan 0.000 0.414 8 M N 2.589 122.251 119.600 0.105 0.000 2.593 8 M HA 0.479 4.959 4.480 -0.000 0.000 0.290 8 M C -0.560 175.772 176.300 0.053 0.000 1.244 8 M CA -0.685 54.653 55.300 0.063 0.000 0.857 8 M CB 2.080 34.704 32.600 0.040 0.000 1.738 8 M HN 0.437 nan 8.290 nan 0.000 0.461 9 K N 1.148 121.570 120.400 0.037 0.000 2.139 9 K HA 0.886 5.206 4.320 -0.000 0.000 0.243 9 K C -0.949 175.662 176.600 0.019 0.000 0.983 9 K CA -0.662 55.642 56.287 0.029 0.000 0.890 9 K CB 1.969 34.485 32.500 0.026 0.000 1.090 9 K HN 0.546 nan 8.250 nan 0.000 0.445 10 I N 1.445 122.025 120.570 0.016 0.000 2.569 10 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 10 I C -0.794 175.332 176.117 0.015 0.000 1.088 10 I CA -1.050 60.258 61.300 0.013 0.000 1.047 10 I CB 1.859 39.865 38.000 0.010 0.000 1.237 10 I HN 0.224 nan 8.210 nan 0.000 0.421 11 K N 6.235 126.644 120.400 0.014 0.000 2.378 11 K HA 0.746 5.066 4.320 -0.000 0.000 0.252 11 K C -1.406 175.204 176.600 0.017 0.000 0.931 11 K CA -0.653 55.644 56.287 0.016 0.000 0.794 11 K CB 3.105 35.614 32.500 0.014 0.000 1.181 11 K HN 0.603 nan 8.250 nan 0.000 0.425 12 L N 2.470 123.706 121.223 0.022 0.000 2.466 12 L HA 0.575 4.915 4.340 -0.000 0.000 0.258 12 L C -1.961 174.925 176.870 0.027 0.000 0.973 12 L CA -1.090 53.764 54.840 0.023 0.000 0.826 12 L CB 2.010 44.087 42.059 0.030 0.000 1.372 12 L HN 0.504 nan 8.230 nan 0.000 0.409 13 L N 4.806 126.041 121.223 0.020 0.000 2.441 13 L HA 0.582 4.922 4.340 -0.000 0.000 0.270 13 L C -1.195 175.680 176.870 0.009 0.000 0.973 13 L CA -0.157 54.694 54.840 0.018 0.000 0.842 13 L CB 1.703 43.766 42.059 0.007 0.000 1.239 13 L HN 0.753 nan 8.230 nan 0.000 0.406 14 M N 4.227 123.838 119.600 0.018 0.000 2.227 14 M HA 0.538 5.018 4.480 -0.000 0.000 0.335 14 M C -1.309 174.950 176.300 -0.068 0.000 1.053 14 M CA -0.201 55.097 55.300 -0.004 0.000 0.973 14 M CB 1.328 33.958 32.600 0.050 0.000 1.623 14 M HN 0.651 nan 8.290 nan 0.000 0.434 15 E N 3.399 123.516 120.200 -0.138 0.000 2.176 15 E HA 0.698 5.048 4.350 -0.000 0.000 0.267 15 E C -0.575 175.788 176.600 -0.394 0.000 0.893 15 E CA -0.745 55.511 56.400 -0.239 0.000 0.761 15 E CB 2.236 31.843 29.700 -0.154 0.000 1.133 15 E HN 0.911 nan 8.360 nan 0.000 0.409 16 G N 2.031 110.354 108.800 -0.795 0.000 2.708 16 G HA2 0.409 4.369 3.960 -0.000 0.000 0.289 16 G HA3 0.409 4.369 3.960 -0.000 0.000 0.289 16 G C -1.352 173.042 174.900 -0.843 0.000 1.416 16 G CA -0.513 44.047 45.100 -0.900 0.000 0.829 16 G HN 0.368 nan 8.290 nan 0.000 0.480 17 N N -0.455 118.058 118.700 -0.312 0.000 2.542 17 N HA 0.404 5.144 4.740 -0.000 0.000 0.288 17 N C -1.865 173.704 175.510 0.098 0.000 1.115 17 N CA -0.206 52.843 53.050 -0.002 0.000 0.924 17 N CB 2.297 40.752 38.487 -0.054 0.000 1.526 17 N HN 0.305 nan 8.380 nan 0.000 0.515 18 V N 3.821 123.851 119.914 0.192 0.000 2.444 18 V HA 0.351 4.471 4.120 -0.000 0.000 0.294 18 V C 0.279 176.363 176.094 -0.017 0.000 1.022 18 V CA -0.641 61.596 62.300 -0.105 0.000 0.850 18 V CB 1.166 32.524 31.823 -0.774 0.000 0.992 18 V HN 0.815 nan 8.190 nan 0.000 0.426 19 N N 3.980 122.661 118.700 -0.030 0.000 2.710 19 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 19 N C 1.131 176.685 175.510 0.073 0.000 1.059 19 N CA 1.907 54.966 53.050 0.014 0.000 0.720 19 N CB -0.936 37.557 38.487 0.009 0.000 0.983 19 N HN 1.453 nan 8.380 nan 0.000 0.544 20 G N -1.856 106.991 108.800 0.079 0.000 2.217 20 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.246 20 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.246 20 G C -0.101 174.888 174.900 0.148 0.000 0.990 20 G CA 0.405 45.560 45.100 0.090 0.000 0.627 20 G HN 0.807 nan 8.290 nan 0.000 0.522 21 H N 1.420 120.576 119.070 0.143 0.000 2.782 21 H HA 0.606 5.162 4.556 -0.000 0.000 0.285 21 H C 0.474 176.005 175.328 0.338 0.000 1.093 21 H CA 0.181 56.366 56.048 0.227 0.000 1.410 21 H CB 0.585 30.524 29.762 0.295 0.000 1.439 21 H HN 0.456 nan 8.280 nan 0.000 0.469 22 Q N 4.837 124.570 119.800 -0.112 0.000 2.293 22 Q HA 0.376 4.716 4.340 -0.000 0.000 0.251 22 Q C -1.314 174.723 176.000 0.061 0.000 0.930 22 Q CA -0.638 55.139 55.803 -0.044 0.000 0.893 22 Q CB 0.596 29.271 28.738 -0.105 0.000 1.215 22 Q HN 0.622 nan 8.270 nan 0.000 0.425 23 F N -0.065 119.872 119.950 -0.021 0.000 2.713 23 F HA 0.711 5.238 4.527 -0.000 0.000 0.311 23 F C -2.006 173.814 175.800 0.034 0.000 1.141 23 F CA -1.140 56.879 58.000 0.032 0.000 0.939 23 F CB 0.928 40.021 39.000 0.154 0.000 1.325 23 F HN 0.189 nan 8.300 nan 0.000 0.453 24 V N 2.692 122.717 119.914 0.186 0.000 2.686 24 V HA 0.595 4.715 4.120 -0.000 0.000 0.306 24 V C -0.659 175.546 176.094 0.186 0.000 1.065 24 V CA -0.653 61.697 62.300 0.083 0.000 0.894 24 V CB 1.895 33.736 31.823 0.031 0.000 1.004 24 V HN 0.760 nan 8.190 nan 0.000 0.424 25 I N 3.420 124.091 120.570 0.169 0.000 2.545 25 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 25 I C -0.345 175.838 176.117 0.109 0.000 1.040 25 I CA -0.530 60.874 61.300 0.174 0.000 1.068 25 I CB 2.445 40.583 38.000 0.230 0.000 1.251 25 I HN 0.592 nan 8.210 nan 0.000 0.424 26 E N 3.608 123.864 120.200 0.094 0.000 2.195 26 E HA 0.658 5.008 4.350 -0.000 0.000 0.271 26 E C -0.397 176.245 176.600 0.069 0.000 0.923 26 E CA -0.735 55.705 56.400 0.066 0.000 0.790 26 E CB 2.598 32.328 29.700 0.050 0.000 1.155 26 E HN 0.764 nan 8.360 nan 0.000 0.402 27 G N 1.316 110.150 108.800 0.056 0.000 2.591 27 G HA2 0.400 4.360 3.960 -0.000 0.000 0.306 27 G HA3 0.400 4.360 3.960 -0.000 0.000 0.306 27 G C -1.494 173.428 174.900 0.036 0.000 1.334 27 G CA -0.367 44.764 45.100 0.052 0.000 0.981 27 G HN 0.393 nan 8.290 nan 0.000 0.491 28 D N 0.320 120.738 120.400 0.030 0.000 2.686 28 D HA 0.645 5.285 4.640 -0.000 0.000 0.249 28 D C 0.289 176.600 176.300 0.018 0.000 1.260 28 D CA -0.077 53.936 54.000 0.022 0.000 0.910 28 D CB 1.544 42.355 40.800 0.019 0.000 1.323 28 D HN 0.701 nan 8.370 nan 0.000 0.561 29 G N 1.893 110.702 108.800 0.015 0.000 2.911 29 G HA2 0.791 4.751 3.960 -0.000 0.000 0.299 29 G HA3 0.791 4.751 3.960 -0.000 0.000 0.299 29 G C -1.320 173.585 174.900 0.008 0.000 1.283 29 G CA -0.829 44.276 45.100 0.009 0.000 0.805 29 G HN 0.555 nan 8.290 nan 0.000 0.548 30 K N -2.315 118.085 120.400 -0.001 0.000 2.672 30 K HA 0.820 5.140 4.320 -0.000 0.000 0.295 30 K C -0.421 176.168 176.600 -0.019 0.000 1.042 30 K CA -0.184 56.108 56.287 0.008 0.000 0.869 30 K CB 1.171 33.686 32.500 0.024 0.000 1.541 30 K HN 1.728 nan 8.250 nan 0.000 0.396 31 G N -0.516 108.290 108.800 0.010 0.000 2.506 31 G HA2 0.437 4.397 3.960 -0.000 0.000 0.292 31 G HA3 0.437 4.397 3.960 -0.000 0.000 0.292 31 G C -1.893 173.093 174.900 0.144 0.000 1.425 31 G CA -0.927 44.151 45.100 -0.037 0.000 0.788 31 G HN 0.673 nan 8.290 nan 0.000 0.490 32 H N 1.169 120.244 119.070 0.008 0.000 2.697 32 H HA 0.268 4.824 4.556 -0.000 0.000 0.270 32 H C -1.775 173.544 175.328 -0.016 0.000 1.188 32 H CA -1.977 54.089 56.048 0.030 0.000 1.322 32 H CB 2.202 31.995 29.762 0.052 0.000 1.405 32 H HN 0.189 nan 8.280 nan 0.000 0.502 33 P HA -0.236 nan 4.420 nan 0.000 0.216 33 P C 0.710 177.811 177.300 -0.331 0.000 1.157 33 P CA 1.470 64.422 63.100 -0.246 0.000 0.880 33 P CB 0.100 31.520 31.700 -0.468 0.000 0.791 34 F N -0.983 118.999 119.950 0.054 0.000 2.748 34 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 34 F C 1.989 177.817 175.800 0.046 0.000 1.154 34 F CA 0.831 58.853 58.000 0.038 0.000 1.446 34 F CB -0.583 38.429 39.000 0.019 0.000 1.112 34 F HN -0.011 nan 8.300 nan 0.000 0.584 35 E N -0.460 119.852 120.200 0.186 0.000 2.452 35 E HA 0.166 4.516 4.350 -0.000 0.000 0.197 35 E C 1.593 178.244 176.600 0.084 0.000 1.022 35 E CA 0.394 56.884 56.400 0.149 0.000 0.890 35 E CB 0.227 30.051 29.700 0.206 0.000 0.918 35 E HN 0.297 nan 8.360 nan 0.000 0.496 36 G N 2.320 111.147 108.800 0.045 0.000 2.198 36 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 36 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 36 G C -0.208 174.692 174.900 0.001 0.000 1.042 36 G CA 0.537 45.641 45.100 0.007 0.000 0.791 36 G HN 0.116 nan 8.290 nan 0.000 0.502 37 K N -0.213 120.186 120.400 -0.002 0.000 2.371 37 K HA 0.670 4.990 4.320 -0.000 0.000 0.251 37 K C 0.045 176.590 176.600 -0.092 0.000 0.934 37 K CA -0.770 55.489 56.287 -0.047 0.000 0.798 37 K CB 1.912 34.372 32.500 -0.066 0.000 1.204 37 K HN 0.554 nan 8.250 nan 0.000 0.427 38 Q N -0.378 119.370 119.800 -0.085 0.000 2.482 38 Q HA 0.639 4.979 4.340 -0.000 0.000 0.286 38 Q C -1.461 174.499 176.000 -0.067 0.000 1.007 38 Q CA -1.030 54.723 55.803 -0.083 0.000 0.801 38 Q CB 2.119 30.830 28.738 -0.045 0.000 1.455 38 Q HN 0.618 nan 8.270 nan 0.000 0.398 39 S N 1.213 116.878 115.700 -0.058 0.000 2.579 39 S HA 0.862 5.332 4.470 -0.000 0.000 0.272 39 S C -0.859 173.731 174.600 -0.018 0.000 1.141 39 S CA -0.788 57.389 58.200 -0.037 0.000 0.843 39 S CB 2.127 65.298 63.200 -0.049 0.000 1.122 39 S HN 0.895 nan 8.310 nan 0.000 0.468 40 M N 1.561 121.159 119.600 -0.004 0.000 2.471 40 M HA 0.435 4.915 4.480 -0.000 0.000 0.284 40 M C -2.433 173.875 176.300 0.012 0.000 1.203 40 M CA -0.335 54.970 55.300 0.009 0.000 0.915 40 M CB 2.083 34.697 32.600 0.023 0.000 1.734 40 M HN 0.753 nan 8.290 nan 0.000 0.485 41 D N 4.798 125.207 120.400 0.014 0.000 2.274 41 D HA 0.500 5.140 4.640 -0.000 0.000 0.239 41 D C -1.047 175.272 176.300 0.031 0.000 1.104 41 D CA 0.021 54.027 54.000 0.011 0.000 0.840 41 D CB 1.495 42.299 40.800 0.007 0.000 1.100 41 D HN 0.518 nan 8.370 nan 0.000 0.477 42 L N 1.827 123.073 121.223 0.039 0.000 2.329 42 L HA 0.545 4.885 4.340 -0.000 0.000 0.279 42 L C -0.371 176.542 176.870 0.071 0.000 1.014 42 L CA -0.961 53.930 54.840 0.085 0.000 0.814 42 L CB 2.046 44.206 42.059 0.167 0.000 1.257 42 L HN -0.030 nan 8.230 nan 0.000 0.424 43 V N 3.356 123.323 119.914 0.088 0.000 2.577 43 V HA 0.305 4.425 4.120 -0.000 0.000 0.303 43 V C -0.112 176.046 176.094 0.106 0.000 1.042 43 V CA -0.756 61.588 62.300 0.074 0.000 0.872 43 V CB 2.351 34.203 31.823 0.047 0.000 0.998 43 V HN 0.387 nan 8.190 nan 0.000 0.423 44 V N 6.010 125.991 119.914 0.110 0.000 2.439 44 V HA 0.218 4.338 4.120 -0.000 0.000 0.271 44 V C 1.160 177.313 176.094 0.099 0.000 1.040 44 V CA -0.124 62.255 62.300 0.132 0.000 1.002 44 V CB 0.961 32.856 31.823 0.120 0.000 1.000 44 V HN 0.832 nan 8.190 nan 0.000 0.477 45 K N 3.095 123.558 120.400 0.103 0.000 2.284 45 K HA 0.276 4.596 4.320 -0.000 0.000 0.198 45 K C 0.391 177.034 176.600 0.072 0.000 1.048 45 K CA 0.491 56.822 56.287 0.073 0.000 0.987 45 K CB 0.663 33.198 32.500 0.059 0.000 0.800 45 K HN 0.701 nan 8.250 nan 0.000 0.486 46 E N -1.182 119.078 120.200 0.100 0.000 2.343 46 E HA 0.403 4.753 4.350 -0.000 0.000 0.278 46 E C -0.395 176.294 176.600 0.148 0.000 0.910 46 E CA -0.229 56.225 56.400 0.091 0.000 0.757 46 E CB 2.151 31.884 29.700 0.056 0.000 1.218 46 E HN 0.152 nan 8.360 nan 0.000 0.435 47 G N 1.039 109.911 108.800 0.120 0.000 2.141 47 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.242 47 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.242 47 G C 0.203 175.276 174.900 0.287 0.000 0.982 47 G CA -0.037 45.174 45.100 0.186 0.000 0.662 47 G HN 0.703 nan 8.290 nan 0.000 0.527 48 A N 0.941 123.852 122.820 0.152 0.000 2.401 48 A HA 0.711 5.031 4.320 -0.000 0.000 0.259 48 A C -0.752 176.873 177.584 0.069 0.000 1.103 48 A CA -0.422 51.667 52.037 0.086 0.000 0.789 48 A CB 0.322 19.354 19.000 0.054 0.000 1.035 48 A HN 0.461 nan 8.150 nan 0.000 0.491 49 P HA 0.432 nan 4.420 nan 0.000 0.288 49 P C -0.790 176.418 177.300 -0.154 0.000 1.267 49 P CA -0.521 62.546 63.100 -0.054 0.000 0.815 49 P CB 0.868 32.527 31.700 -0.069 0.000 0.989 50 L N 4.400 125.460 121.223 -0.271 0.000 2.499 50 L HA 0.097 4.437 4.340 -0.000 0.000 0.273 50 L C -0.923 175.578 176.870 -0.614 0.000 1.195 50 L CA -1.060 53.412 54.840 -0.613 0.000 0.882 50 L CB 0.101 41.593 42.059 -0.945 0.000 1.133 50 L HN 0.350 nan 8.230 nan 0.000 0.483 51 P HA 0.094 nan 4.420 nan 0.000 0.258 51 P C -0.687 176.523 177.300 -0.151 0.000 1.416 51 P CA 0.170 63.068 63.100 -0.337 0.000 0.927 51 P CB -0.038 31.485 31.700 -0.296 0.000 1.444 52 F N -2.142 117.696 119.950 -0.187 0.000 2.650 52 F HA 0.798 5.325 4.527 -0.000 0.000 0.320 52 F C -0.642 175.101 175.800 -0.095 0.000 1.091 52 F CA -2.365 55.560 58.000 -0.125 0.000 0.962 52 F CB 0.397 39.322 39.000 -0.125 0.000 1.363 52 F HN -0.195 nan 8.300 nan 0.000 0.482 53 A N 1.322 124.268 122.820 0.210 0.000 2.515 53 A HA 0.098 4.418 4.320 -0.000 0.000 0.263 53 A C 0.396 178.092 177.584 0.186 0.000 1.096 53 A CA -0.108 52.010 52.037 0.136 0.000 0.769 53 A CB -0.968 18.105 19.000 0.121 0.000 1.040 53 A HN 0.956 nan 8.150 nan 0.000 0.505 54 Y N 2.064 122.334 120.300 -0.051 0.000 2.256 54 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 54 Y C 1.682 177.610 175.900 0.047 0.000 1.155 54 Y CA 2.506 60.579 58.100 -0.046 0.000 1.203 54 Y CB 0.116 38.516 38.460 -0.101 0.000 0.980 54 Y HN 0.798 nan 8.280 nan 0.000 0.530 55 D N 0.357 120.886 120.400 0.214 0.000 2.190 55 D HA -0.238 4.402 4.640 -0.000 0.000 0.200 55 D C 2.161 178.516 176.300 0.090 0.000 0.992 55 D CA 1.903 55.991 54.000 0.147 0.000 0.854 55 D CB -0.564 40.296 40.800 0.100 0.000 0.936 55 D HN 0.687 nan 8.370 nan 0.000 0.462 56 I N -2.067 118.553 120.570 0.082 0.000 2.567 56 I HA -0.162 4.008 4.170 -0.000 0.000 0.257 56 I C 1.851 177.981 176.117 0.021 0.000 1.184 56 I CA 0.995 62.320 61.300 0.042 0.000 1.451 56 I CB -0.306 37.704 38.000 0.016 0.000 1.089 56 I HN -0.079 nan 8.210 nan 0.000 0.441 57 L N 1.244 122.468 121.223 0.000 0.000 2.307 57 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 57 L C 2.872 179.741 176.870 -0.001 0.000 1.099 57 L CA 1.121 55.944 54.840 -0.028 0.000 0.816 57 L CB -0.953 41.005 42.059 -0.168 0.000 0.952 57 L HN 0.385 nan 8.230 nan 0.000 0.455 58 T N -2.665 111.912 114.554 0.039 0.000 2.685 58 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 58 T C 1.831 176.567 174.700 0.060 0.000 1.034 58 T CA 2.048 64.201 62.100 0.089 0.000 1.149 58 T CB -1.070 67.876 68.868 0.131 0.000 0.860 58 T HN 0.466 nan 8.240 nan 0.000 0.449 59 T N -0.245 114.333 114.554 0.041 0.000 3.113 59 T HA 0.513 4.863 4.350 -0.000 0.000 0.263 59 T C 0.925 175.640 174.700 0.024 0.000 1.143 59 T CA 0.188 62.305 62.100 0.029 0.000 1.090 59 T CB -0.521 68.359 68.868 0.021 0.000 0.922 59 T HN 0.734 nan 8.240 nan 0.000 0.521 60 A N 0.000 122.836 122.820 0.027 0.000 2.254 60 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 60 A CA 0.000 52.051 52.037 0.023 0.000 0.836 60 A CB 0.000 19.015 19.000 0.024 0.000 0.831 60 A HN 0.000 nan 8.150 nan 0.000 0.486