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 3hkz_1_N DATA FIRST_RESID 1 DATA SEQUENCE MLIPIRCFTc GSLIADKWQS FITRVNAGEN PGKVLDDLGV KRYCcRRMLL DATA SEQUENCE SHVDIINEVI HYTR 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 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 L N 1.318 122.566 121.223 0.041 0.000 0.596 2 L HA -0.228 4.112 4.340 -0.000 0.000 0.356 2 L C -0.789 175.988 176.870 -0.155 0.000 0.994 2 L CA 0.147 54.972 54.840 -0.025 0.000 1.223 2 L CB -0.321 41.703 42.059 -0.058 0.000 0.044 2 L HN 0.711 nan 8.230 nan 0.000 0.093 3 I N 0.594 120.924 120.570 -0.400 0.000 2.581 3 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 3 I C -2.063 173.731 176.117 -0.539 0.000 1.047 3 I CA -1.490 59.291 61.300 -0.864 0.000 1.374 3 I CB 0.143 37.684 38.000 -0.766 0.000 1.423 3 I HN 0.259 nan 8.210 nan 0.000 0.549 4 P HA 0.246 nan 4.420 nan 0.000 0.282 4 P C -0.405 176.712 177.300 -0.305 0.000 1.262 4 P CA -0.457 62.414 63.100 -0.382 0.000 0.773 4 P CB 0.667 32.039 31.700 -0.547 0.000 0.879 5 I N 4.199 124.661 120.570 -0.180 0.000 2.662 5 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 5 I C 0.288 176.327 176.117 -0.130 0.000 1.161 5 I CA 0.297 61.524 61.300 -0.122 0.000 1.415 5 I CB -0.911 37.051 38.000 -0.063 0.000 1.385 5 I HN 0.413 nan 8.210 nan 0.000 0.552 6 R N 3.684 124.103 120.500 -0.134 0.000 1.046 6 R HA -0.173 4.167 4.340 -0.000 0.000 0.427 6 R C -0.587 175.574 176.300 -0.232 0.000 1.360 6 R CA 0.602 56.626 56.100 -0.127 0.000 1.198 6 R CB -1.207 29.057 30.300 -0.061 0.000 3.457 6 R HN 0.956 nan 8.270 nan 0.000 0.507 7 C N 5.130 124.302 119.300 -0.213 0.000 2.632 7 C HA 0.273 4.733 4.460 -0.000 0.000 0.415 7 C C 2.012 176.912 174.990 -0.150 0.000 1.332 7 C CA -0.336 58.508 59.018 -0.289 0.000 1.874 7 C CB -0.794 26.837 27.740 -0.183 0.000 2.596 7 C HN 0.652 nan 8.230 nan 0.000 0.590 8 F N 3.075 122.993 119.950 -0.053 0.000 2.063 8 F HA -0.211 4.316 4.527 0.000 0.000 0.298 8 F C 2.477 178.257 175.800 -0.034 0.000 1.109 8 F CA 2.071 60.045 58.000 -0.042 0.000 1.212 8 F CB -0.813 38.164 39.000 -0.038 0.000 0.973 8 F HN 0.670 nan 8.300 nan 0.000 0.480 9 T N -0.133 114.515 114.554 0.157 0.000 2.564 9 T HA -0.258 4.092 4.350 -0.000 0.000 0.259 9 T C 2.062 176.774 174.700 0.020 0.000 1.087 9 T CA 1.740 63.883 62.100 0.073 0.000 1.184 9 T CB -0.885 68.008 68.868 0.042 0.000 0.864 9 T HN 0.623 nan 8.240 nan 0.000 0.403 10 c N 1.024 119.614 118.600 -0.017 0.000 2.512 10 c HA 0.576 5.146 4.570 -0.000 0.000 0.276 10 c C 2.306 176.382 174.090 -0.024 0.000 1.368 10 c CA 0.102 56.410 56.329 -0.035 0.000 1.755 10 c CB -1.037 41.435 42.510 -0.064 0.000 2.008 10 c HN 0.888 nan 8.230 nan 0.000 0.511 11 G N 1.380 110.165 108.800 -0.024 0.000 2.176 11 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 11 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 11 G C 0.320 175.204 174.900 -0.027 0.000 0.979 11 G CA 0.931 46.020 45.100 -0.018 0.000 0.641 11 G HN 1.414 nan 8.290 nan 0.000 0.530 12 S N -0.578 115.101 115.700 -0.035 0.000 2.617 12 S HA 0.656 5.126 4.470 -0.000 0.000 0.255 12 S C 0.674 175.252 174.600 -0.037 0.000 1.318 12 S CA -0.255 57.928 58.200 -0.029 0.000 0.978 12 S CB 1.056 64.242 63.200 -0.024 0.000 0.961 12 S HN 0.738 nan 8.310 nan 0.000 0.582 13 L N 0.830 122.040 121.223 -0.022 0.000 2.436 13 L HA 0.332 4.672 4.340 -0.000 0.000 0.265 13 L C 0.867 177.718 176.870 -0.031 0.000 1.168 13 L CA -0.079 54.748 54.840 -0.023 0.000 0.815 13 L CB 0.508 42.568 42.059 0.002 0.000 1.109 13 L HN 0.697 nan 8.230 nan 0.000 0.462 14 I N 0.203 120.742 120.570 -0.052 0.000 3.493 14 I HA 0.120 4.290 4.170 -0.000 0.000 0.262 14 I C 2.032 178.137 176.117 -0.020 0.000 1.085 14 I CA 0.931 62.187 61.300 -0.074 0.000 1.692 14 I CB -1.286 36.603 38.000 -0.186 0.000 1.712 14 I HN 0.642 nan 8.210 nan 0.000 0.412 15 A N 2.247 125.030 122.820 -0.060 0.000 1.896 15 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 15 A C 1.869 179.528 177.584 0.125 0.000 1.206 15 A CA 2.835 54.865 52.037 -0.012 0.000 0.647 15 A CB -1.275 17.689 19.000 -0.059 0.000 0.828 15 A HN 0.687 nan 8.150 nan 0.000 0.455 16 D N 0.028 120.486 120.400 0.095 0.000 2.170 16 D HA -0.261 4.379 4.640 -0.000 0.000 0.193 16 D C 1.549 177.956 176.300 0.179 0.000 1.004 16 D CA 2.153 56.223 54.000 0.116 0.000 0.860 16 D CB -0.590 40.256 40.800 0.078 0.000 0.931 16 D HN 0.591 nan 8.370 nan 0.000 0.448 17 K N -1.317 119.227 120.400 0.241 0.000 2.400 17 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 17 K C 1.729 178.659 176.600 0.549 0.000 1.033 17 K CA -0.001 56.491 56.287 0.340 0.000 1.021 17 K CB -0.176 32.573 32.500 0.415 0.000 0.808 17 K HN 0.146 nan 8.250 nan 0.000 0.505 18 W N 2.769 124.243 121.300 0.290 0.000 2.317 18 W HA -0.223 4.437 4.660 -0.000 0.000 0.318 18 W C 0.983 177.699 176.519 0.329 0.000 1.227 18 W CA 1.517 59.043 57.345 0.302 0.000 1.269 18 W CB -0.053 29.462 29.460 0.092 0.000 1.155 18 W HN 0.030 nan 8.180 nan 0.000 0.484 19 Q N 0.079 119.996 119.800 0.195 0.000 2.362 19 Q HA -0.031 4.309 4.340 -0.000 0.000 0.210 19 Q C 1.031 176.976 176.000 -0.092 0.000 0.924 19 Q CA 1.051 56.821 55.803 -0.056 0.000 0.982 19 Q CB -0.599 28.184 28.738 0.074 0.000 1.028 19 Q HN 0.454 nan 8.270 nan 0.000 0.482 20 S N -2.731 112.911 115.700 -0.096 0.000 2.661 20 S HA 0.114 4.584 4.470 -0.000 0.000 0.275 20 S C 1.014 175.467 174.600 -0.245 0.000 1.075 20 S CA -0.412 57.688 58.200 -0.166 0.000 1.251 20 S CB -0.163 62.932 63.200 -0.175 0.000 1.167 20 S HN 0.176 nan 8.310 nan 0.000 0.648 21 F N 3.490 123.298 119.950 -0.235 0.000 2.025 21 F HA 0.115 4.642 4.527 0.000 0.000 0.291 21 F C 2.491 178.140 175.800 -0.252 0.000 1.150 21 F CA 1.243 59.119 58.000 -0.206 0.000 1.166 21 F CB -0.418 38.474 39.000 -0.180 0.000 0.995 21 F HN 0.189 nan 8.300 nan 0.000 0.474 22 I N -1.058 119.391 120.570 -0.203 0.000 2.454 22 I HA -0.156 4.014 4.170 -0.000 0.000 0.254 22 I C 1.816 177.813 176.117 -0.201 0.000 1.156 22 I CA 1.273 62.428 61.300 -0.241 0.000 1.433 22 I CB -2.498 35.255 38.000 -0.413 0.000 1.082 22 I HN 0.128 nan 8.210 nan 0.000 0.432 23 T N 2.288 116.703 114.554 -0.232 0.000 2.529 23 T HA -0.193 4.157 4.350 -0.000 0.000 0.261 23 T C 2.009 176.642 174.700 -0.111 0.000 1.110 23 T CA 2.578 64.583 62.100 -0.159 0.000 1.192 23 T CB -0.275 68.500 68.868 -0.155 0.000 0.864 23 T HN 0.411 nan 8.240 nan 0.000 0.407 24 R N 0.317 120.748 120.500 -0.114 0.000 2.094 24 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 24 R C 2.558 178.821 176.300 -0.062 0.000 1.137 24 R CA 1.346 57.393 56.100 -0.090 0.000 0.943 24 R CB -1.101 29.133 30.300 -0.111 0.000 0.850 24 R HN 0.207 nan 8.270 nan 0.000 0.433 25 V N 2.118 122.002 119.914 -0.051 0.000 2.324 25 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 25 V C 1.801 177.882 176.094 -0.023 0.000 1.060 25 V CA 1.910 64.198 62.300 -0.020 0.000 1.042 25 V CB -0.533 31.295 31.823 0.008 0.000 0.650 25 V HN 0.392 nan 8.190 nan 0.000 0.450 26 N N 0.187 118.865 118.700 -0.036 0.000 2.396 26 N HA -0.003 4.737 4.740 -0.000 0.000 0.180 26 N C 1.183 176.677 175.510 -0.027 0.000 1.028 26 N CA 1.150 54.183 53.050 -0.028 0.000 0.893 26 N CB -0.157 38.310 38.487 -0.034 0.000 0.967 26 N HN 0.490 nan 8.380 nan 0.000 0.440 27 A N 0.452 123.251 122.820 -0.035 0.000 3.197 27 A HA 0.567 4.887 4.320 -0.000 0.000 0.263 27 A C 1.268 178.836 177.584 -0.027 0.000 1.524 27 A CA 0.247 52.266 52.037 -0.031 0.000 1.176 27 A CB -0.805 18.173 19.000 -0.038 0.000 1.096 27 A HN 0.325 nan 8.150 nan 0.000 0.655 28 G N 0.131 108.919 108.800 -0.020 0.000 2.559 28 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.282 28 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.282 28 G C 0.116 175.007 174.900 -0.015 0.000 1.177 28 G CA 0.039 45.130 45.100 -0.015 0.000 0.960 28 G HN 1.003 nan 8.290 nan 0.000 0.540 29 E N 1.232 121.421 120.200 -0.018 0.000 1.055 29 E HA -0.221 4.129 4.350 -0.000 0.000 0.364 29 E C 0.576 177.172 176.600 -0.007 0.000 1.205 29 E CA 0.748 57.137 56.400 -0.019 0.000 1.369 29 E CB -0.373 29.306 29.700 -0.035 0.000 0.324 29 E HN 0.692 nan 8.360 nan 0.000 0.364 30 N N 5.513 124.212 118.700 -0.001 0.000 2.386 30 N HA -0.069 4.671 4.740 -0.000 0.000 0.273 30 N C -1.702 173.823 175.510 0.025 0.000 1.331 30 N CA -0.815 52.242 53.050 0.012 0.000 0.891 30 N CB 0.754 39.248 38.487 0.011 0.000 1.139 30 N HN 0.152 nan 8.380 nan 0.000 0.487 31 P HA -0.174 nan 4.420 nan 0.000 0.217 31 P C 1.253 178.611 177.300 0.095 0.000 1.158 31 P CA 1.692 64.838 63.100 0.077 0.000 0.887 31 P CB -0.097 31.647 31.700 0.074 0.000 0.792 32 G N -0.202 108.640 108.800 0.071 0.000 2.459 32 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 32 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 32 G C 1.568 176.508 174.900 0.067 0.000 1.183 32 G CA 0.925 46.068 45.100 0.073 0.000 0.776 32 G HN 0.267 nan 8.290 nan 0.000 0.552 33 K N -0.177 120.248 120.400 0.041 0.000 2.209 33 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 33 K C 2.586 179.191 176.600 0.009 0.000 1.048 33 K CA 0.833 57.134 56.287 0.023 0.000 0.940 33 K CB -0.151 32.354 32.500 0.008 0.000 0.729 33 K HN 0.247 nan 8.250 nan 0.000 0.451 34 V N 1.445 121.364 119.914 0.010 0.000 2.407 34 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 34 V C 2.086 178.155 176.094 -0.042 0.000 1.055 34 V CA 1.488 63.754 62.300 -0.058 0.000 1.049 34 V CB -0.363 31.420 31.823 -0.066 0.000 0.662 34 V HN 0.245 nan 8.190 nan 0.000 0.455 35 L N -0.546 120.760 121.223 0.138 0.000 2.044 35 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 35 L C 2.405 179.338 176.870 0.106 0.000 1.075 35 L CA 1.568 56.546 54.840 0.230 0.000 0.747 35 L CB -0.748 41.466 42.059 0.259 0.000 0.903 35 L HN 0.299 nan 8.230 nan 0.000 0.435 36 D N 0.154 120.595 120.400 0.068 0.000 2.127 36 D HA -0.282 4.358 4.640 -0.000 0.000 0.190 36 D C 1.651 177.959 176.300 0.014 0.000 1.000 36 D CA 2.094 56.117 54.000 0.039 0.000 0.839 36 D CB -0.204 40.612 40.800 0.028 0.000 0.955 36 D HN 0.322 nan 8.370 nan 0.000 0.446 37 D N -0.281 120.111 120.400 -0.014 0.000 2.182 37 D HA -0.062 4.578 4.640 -0.000 0.000 0.201 37 D C 0.868 177.133 176.300 -0.057 0.000 0.986 37 D CA 0.462 54.437 54.000 -0.042 0.000 0.847 37 D CB 0.181 40.938 40.800 -0.070 0.000 0.942 37 D HN 0.055 nan 8.370 nan 0.000 0.467 38 L N -0.912 120.272 121.223 -0.066 0.000 2.365 38 L HA 0.518 4.858 4.340 -0.000 0.000 0.267 38 L C 0.519 177.405 176.870 0.028 0.000 1.033 38 L CA -0.736 54.064 54.840 -0.067 0.000 0.802 38 L CB 1.405 43.337 42.059 -0.212 0.000 1.267 38 L HN -0.042 nan 8.230 nan 0.000 0.457 39 G N 1.605 110.435 108.800 0.050 0.000 2.404 39 G HA2 0.408 4.368 3.960 -0.000 0.000 0.289 39 G HA3 0.408 4.368 3.960 -0.000 0.000 0.289 39 G C -0.994 173.967 174.900 0.102 0.000 1.074 39 G CA 0.002 45.141 45.100 0.065 0.000 1.210 39 G HN 0.302 nan 8.290 nan 0.000 0.434 40 V N 3.651 123.616 119.914 0.085 0.000 2.777 40 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 40 V C 0.016 176.141 176.094 0.052 0.000 1.112 40 V CA -0.863 61.488 62.300 0.084 0.000 0.917 40 V CB 2.062 33.961 31.823 0.126 0.000 1.018 40 V HN 0.705 nan 8.190 nan 0.000 0.426 41 K N 2.729 123.147 120.400 0.030 0.000 2.312 41 K HA 0.338 4.658 4.320 -0.000 0.000 0.223 41 K C 0.899 177.507 176.600 0.012 0.000 1.043 41 K CA -0.025 56.271 56.287 0.014 0.000 0.981 41 K CB 0.259 32.755 32.500 -0.006 0.000 1.142 41 K HN 0.494 nan 8.250 nan 0.000 0.463 42 R N -0.073 120.410 120.500 -0.028 0.000 2.523 42 R HA 0.074 4.414 4.340 -0.000 0.000 0.223 42 R C 1.855 178.143 176.300 -0.020 0.000 1.280 42 R CA 0.222 56.285 56.100 -0.061 0.000 1.047 42 R CB 0.056 30.230 30.300 -0.210 0.000 1.650 42 R HN 0.291 nan 8.270 nan 0.000 0.545 43 Y N -1.313 118.997 120.300 0.016 0.000 2.479 43 Y HA 0.067 4.617 4.550 -0.000 0.000 0.283 43 Y C 2.119 178.024 175.900 0.008 0.000 1.109 43 Y CA -0.051 58.058 58.100 0.015 0.000 1.239 43 Y CB -1.400 37.070 38.460 0.017 0.000 1.108 43 Y HN 0.591 nan 8.280 nan 0.000 0.548 44 C N -0.089 119.011 119.300 -0.334 0.000 2.382 44 C HA -0.314 4.146 4.460 -0.000 0.000 0.274 44 C C 2.195 177.167 174.990 -0.032 0.000 1.180 44 C CA 1.078 60.017 59.018 -0.132 0.000 1.799 44 C CB -1.921 25.666 27.740 -0.255 0.000 2.094 44 C HN 0.703 nan 8.230 nan 0.000 0.468 45 c N -0.376 118.189 118.600 -0.059 0.000 3.038 45 c HA 0.299 4.869 4.570 -0.000 0.000 0.279 45 c C 2.808 176.881 174.090 -0.029 0.000 1.276 45 c CA 0.108 56.404 56.329 -0.056 0.000 1.697 45 c CB -1.492 40.980 42.510 -0.064 0.000 2.032 45 c HN 0.699 nan 8.230 nan 0.000 0.636 46 R N 0.516 121.031 120.500 0.025 0.000 2.189 46 R HA 0.076 4.416 4.340 -0.000 0.000 0.203 46 R C 2.323 178.650 176.300 0.045 0.000 1.012 46 R CA 0.390 56.519 56.100 0.050 0.000 1.015 46 R CB -0.082 30.283 30.300 0.107 0.000 0.938 46 R HN 0.169 nan 8.270 nan 0.000 0.472 47 R N 0.890 121.435 120.500 0.074 0.000 2.082 47 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 47 R C 2.022 178.329 176.300 0.013 0.000 1.136 47 R CA 1.930 58.070 56.100 0.065 0.000 0.935 47 R CB -0.590 29.771 30.300 0.102 0.000 0.842 47 R HN 0.138 nan 8.270 nan 0.000 0.430 48 M N -0.086 119.492 119.600 -0.037 0.000 2.103 48 M HA -0.274 4.206 4.480 -0.000 0.000 0.255 48 M C 2.268 178.502 176.300 -0.111 0.000 1.074 48 M CA 1.827 57.055 55.300 -0.121 0.000 1.090 48 M CB -0.689 31.770 32.600 -0.235 0.000 1.325 48 M HN 0.233 nan 8.290 nan 0.000 0.403 49 L N -0.801 120.355 121.223 -0.111 0.000 2.068 49 L HA -0.147 4.193 4.340 -0.000 0.000 0.204 49 L C 2.365 179.252 176.870 0.028 0.000 1.076 49 L CA 0.584 55.367 54.840 -0.094 0.000 0.753 49 L CB -0.437 41.439 42.059 -0.305 0.000 0.910 49 L HN 0.262 nan 8.230 nan 0.000 0.439 50 L N -0.262 120.970 121.223 0.015 0.000 2.261 50 L HA -0.184 4.156 4.340 -0.000 0.000 0.216 50 L C 1.995 178.909 176.870 0.073 0.000 1.114 50 L CA 1.411 56.286 54.840 0.058 0.000 0.777 50 L CB -0.300 41.792 42.059 0.054 0.000 0.910 50 L HN 0.384 nan 8.230 nan 0.000 0.440 51 S N -3.052 112.690 115.700 0.071 0.000 2.664 51 S HA 0.034 4.504 4.470 -0.000 0.000 0.245 51 S C 0.193 174.854 174.600 0.102 0.000 1.019 51 S CA -0.636 57.608 58.200 0.074 0.000 0.996 51 S CB -0.294 62.943 63.200 0.061 0.000 0.878 51 S HN 0.365 nan 8.310 nan 0.000 0.493 52 H N 2.181 121.249 119.070 -0.003 0.000 2.705 52 H HA 0.502 5.058 4.556 -0.000 0.000 0.291 52 H C 1.121 176.443 175.328 -0.010 0.000 1.085 52 H CA -0.329 55.685 56.048 -0.058 0.000 1.357 52 H CB 1.239 30.883 29.762 -0.196 0.000 1.419 52 H HN 0.081 nan 8.280 nan 0.000 0.462 53 V N 0.989 120.691 119.914 -0.352 0.000 2.719 53 V HA -0.012 4.108 4.120 -0.000 0.000 0.252 53 V C 0.611 176.428 176.094 -0.462 0.000 1.065 53 V CA 0.889 63.017 62.300 -0.286 0.000 1.086 53 V CB -0.642 31.125 31.823 -0.093 0.000 0.700 53 V HN 0.962 nan 8.190 nan 0.000 0.467 54 D N 1.494 121.336 120.400 -0.930 0.000 3.508 54 D HA -0.192 4.448 4.640 -0.000 0.000 0.232 54 D C 0.367 176.585 176.300 -0.135 0.000 1.131 54 D CA 0.944 54.629 54.000 -0.525 0.000 1.040 54 D CB -0.793 39.678 40.800 -0.549 0.000 0.879 54 D HN 0.716 nan 8.370 nan 0.000 0.407 55 I N 0.824 121.366 120.570 -0.047 0.000 3.806 55 I HA 0.164 4.334 4.170 -0.000 0.000 0.321 55 I C 1.779 177.918 176.117 0.037 0.000 1.315 55 I CA -0.170 61.134 61.300 0.006 0.000 1.148 55 I CB -0.818 37.189 38.000 0.011 0.000 1.028 55 I HN 0.373 nan 8.210 nan 0.000 0.415 56 I N 1.591 122.186 120.570 0.042 0.000 2.614 56 I HA -0.213 3.957 4.170 -0.000 0.000 0.258 56 I C 2.038 178.212 176.117 0.095 0.000 1.189 56 I CA 1.069 62.407 61.300 0.063 0.000 1.462 56 I CB -0.038 37.996 38.000 0.057 0.000 1.092 56 I HN 0.367 nan 8.210 nan 0.000 0.442 57 N N 0.042 118.805 118.700 0.105 0.000 2.244 57 N HA -0.177 4.563 4.740 -0.000 0.000 0.183 57 N C 1.426 177.056 175.510 0.200 0.000 1.016 57 N CA 0.951 54.087 53.050 0.142 0.000 0.866 57 N CB 0.094 38.657 38.487 0.127 0.000 0.980 57 N HN 0.423 nan 8.380 nan 0.000 0.430 58 E N -0.035 120.250 120.200 0.141 0.000 2.250 58 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 58 E C 1.495 178.110 176.600 0.023 0.000 0.986 58 E CA 0.433 56.909 56.400 0.126 0.000 0.849 58 E CB 0.513 30.269 29.700 0.094 0.000 0.797 58 E HN 0.147 nan 8.360 nan 0.000 0.482 59 V N 0.860 120.817 119.914 0.072 0.000 3.174 59 V HA -0.083 4.037 4.120 -0.000 0.000 0.254 59 V C 2.045 178.229 176.094 0.150 0.000 1.120 59 V CA 0.311 62.693 62.300 0.136 0.000 1.114 59 V CB -0.002 31.866 31.823 0.075 0.000 0.756 59 V HN 0.182 nan 8.190 nan 0.000 0.467 60 I N 1.597 122.223 120.570 0.093 0.000 2.091 60 I HA -0.252 3.918 4.170 -0.000 0.000 0.239 60 I C 1.884 178.043 176.117 0.070 0.000 1.061 60 I CA 1.794 63.164 61.300 0.117 0.000 1.317 60 I CB -0.459 37.636 38.000 0.159 0.000 1.031 60 I HN 0.610 nan 8.210 nan 0.000 0.401 61 H N -0.583 118.402 119.070 -0.141 0.000 3.981 61 H HA 0.094 4.650 4.556 0.000 0.000 0.208 61 H C -0.564 174.390 175.328 -0.622 0.000 1.611 61 H CA 0.279 56.142 56.048 -0.309 0.000 1.470 61 H CB -0.910 28.660 29.762 -0.319 0.000 1.777 61 H HN 0.487 nan 8.280 nan 0.000 0.727 62 Y N 0.317 120.621 120.300 0.008 0.000 3.267 62 Y HA -0.009 4.541 4.550 0.000 0.000 0.156 62 Y C 1.839 177.740 175.900 0.001 0.000 0.922 62 Y CA 1.465 59.554 58.100 -0.019 0.000 1.867 62 Y CB -0.036 38.385 38.460 -0.066 0.000 1.383 62 Y HN 0.573 nan 8.280 nan 0.000 0.284 63 T N -0.757 113.902 114.554 0.175 0.000 14.066 63 T HA -0.187 4.163 4.350 -0.000 0.000 0.419 63 T C 0.043 174.782 174.700 0.065 0.000 1.442 63 T CA 1.069 63.225 62.100 0.094 0.000 2.337 63 T CB -1.286 67.622 68.868 0.067 0.000 2.762 63 T HN 0.795 nan 8.240 nan 0.000 0.310 64 R N 0.000 120.534 120.500 0.056 0.000 2.786 64 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 64 R CA 0.000 56.121 56.100 0.035 0.000 0.921 64 R CB 0.000 30.316 30.300 0.027 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535